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 1oz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE McPPGWSSNG VYcYMLFKEP KTWDEAEKFc NKQGKDGHLL SIESKKEEIL DATA SEQUENCE VDIVVSENIG KMYKIWTGLS ERSKEQHCSS RWSDGSFFRS YEIAIRYSEc DATA SEQUENCE FVLEKQSVFR TWVATPcENT FPFMcKYPVP R 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 c N 2.587 121.198 118.600 0.017 0.000 2.365 2 c HA 0.792 5.362 4.570 -0.000 0.000 0.349 2 c C -1.653 172.453 174.090 0.027 0.000 1.191 2 c CA -0.532 55.801 56.329 0.007 0.000 2.114 2 c CB 1.339 43.888 42.510 0.064 0.000 2.367 2 c HN 0.534 nan 8.230 nan 0.000 0.530 3 P HA 0.141 nan 4.420 nan 0.000 0.271 3 P C -2.623 174.781 177.300 0.173 0.000 1.233 3 P CA -0.430 62.663 63.100 -0.011 0.000 0.795 3 P CB -0.364 31.200 31.700 -0.226 0.000 0.936 4 P HA 0.124 nan 4.420 nan 0.000 0.271 4 P C 0.860 178.336 177.300 0.293 0.000 1.216 4 P CA 1.110 64.325 63.100 0.191 0.000 0.771 4 P CB 0.172 31.950 31.700 0.130 0.000 0.864 5 G N 0.577 109.492 108.800 0.193 0.000 2.253 5 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.251 5 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.251 5 G C -0.378 174.557 174.900 0.057 0.000 0.998 5 G CA -0.557 44.601 45.100 0.097 0.000 0.621 5 G HN 0.370 nan 8.290 nan 0.000 0.524 6 W N 1.426 122.733 121.300 0.011 0.000 2.375 6 W HA 0.762 5.422 4.660 -0.000 0.000 0.336 6 W C 0.559 177.086 176.519 0.014 0.000 1.160 6 W CA -0.144 57.213 57.345 0.019 0.000 1.266 6 W CB 1.362 30.865 29.460 0.073 0.000 1.195 6 W HN 0.125 nan 8.180 nan 0.000 0.599 7 S N 0.703 116.554 115.700 0.252 0.000 2.621 7 S HA 0.614 5.084 4.470 -0.000 0.000 0.302 7 S C -0.763 173.970 174.600 0.221 0.000 1.093 7 S CA -0.775 57.517 58.200 0.154 0.000 1.017 7 S CB 1.814 65.034 63.200 0.034 0.000 1.077 7 S HN 0.329 nan 8.310 nan 0.000 0.517 8 S N 1.013 116.797 115.700 0.139 0.000 2.503 8 S HA 0.731 5.200 4.470 -0.000 0.000 0.301 8 S C -1.054 173.610 174.600 0.106 0.000 1.087 8 S CA -0.678 57.622 58.200 0.168 0.000 1.042 8 S CB 0.644 63.907 63.200 0.105 0.000 1.043 8 S HN 0.750 nan 8.310 nan 0.000 0.489 9 N N 1.404 120.228 118.700 0.207 0.000 2.521 9 N HA 0.455 5.195 4.740 -0.000 0.000 0.269 9 N C -0.244 175.436 175.510 0.283 0.000 1.079 9 N CA 0.346 53.469 53.050 0.121 0.000 0.980 9 N CB 1.333 39.736 38.487 -0.141 0.000 1.667 9 N HN 0.986 nan 8.380 nan 0.000 0.498 10 G N 2.224 111.135 108.800 0.185 0.000 2.393 10 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.299 10 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.299 10 G C 0.604 175.636 174.900 0.220 0.000 0.990 10 G CA 0.654 45.883 45.100 0.215 0.000 1.118 10 G HN 1.691 nan 8.290 nan 0.000 0.513 11 V N -1.773 118.208 119.914 0.110 0.000 5.043 11 V HA -0.283 3.836 4.120 -0.000 0.000 0.267 11 V C 0.062 176.093 176.094 -0.105 0.000 0.597 11 V CA 2.059 64.357 62.300 -0.004 0.000 0.703 11 V CB -1.464 30.314 31.823 -0.075 0.000 0.558 11 V HN 1.103 nan 8.190 nan 0.000 1.038 12 Y N -0.513 119.831 120.300 0.073 0.000 2.545 12 Y HA 0.672 5.222 4.550 -0.000 0.000 0.348 12 Y C 0.429 176.320 175.900 -0.014 0.000 1.002 12 Y CA -0.295 57.782 58.100 -0.039 0.000 1.039 12 Y CB 1.903 40.333 38.460 -0.051 0.000 1.271 12 Y HN 0.230 nan 8.280 nan 0.000 0.467 13 c N 2.904 121.420 118.600 -0.140 0.000 2.355 13 c HA 0.679 5.249 4.570 -0.000 0.000 0.332 13 c C -1.229 172.898 174.090 0.063 0.000 1.255 13 c CA -1.048 55.235 56.329 -0.077 0.000 1.792 13 c CB -0.689 41.448 42.510 -0.623 0.000 2.300 13 c HN 0.593 nan 8.230 nan 0.000 0.515 14 Y N 1.951 122.412 120.300 0.270 0.000 2.492 14 Y HA 0.742 5.292 4.550 -0.001 0.000 0.346 14 Y C -0.064 175.813 175.900 -0.038 0.000 0.997 14 Y CA -1.096 57.116 58.100 0.187 0.000 1.025 14 Y CB 1.427 39.913 38.460 0.044 0.000 1.263 14 Y HN 0.637 nan 8.280 nan 0.000 0.454 15 M N 3.024 122.490 119.600 -0.223 0.000 2.371 15 M HA 0.791 5.271 4.480 -0.000 0.000 0.287 15 M C -1.922 173.940 176.300 -0.731 0.000 1.149 15 M CA -0.640 54.183 55.300 -0.795 0.000 0.929 15 M CB 1.506 32.971 32.600 -1.893 0.000 1.683 15 M HN 0.762 nan 8.290 nan 0.000 0.470 16 L N 3.481 124.267 121.223 -0.728 0.000 2.289 16 L HA 0.797 5.137 4.340 -0.000 0.000 0.285 16 L C -1.648 174.656 176.870 -0.942 0.000 1.049 16 L CA -0.227 54.244 54.840 -0.616 0.000 0.804 16 L CB 0.624 42.432 42.059 -0.419 0.000 1.195 16 L HN 0.763 nan 8.230 nan 0.000 0.428 17 F N 2.021 121.541 119.950 -0.716 0.000 2.426 17 F HA 0.561 5.088 4.527 -0.001 0.000 0.348 17 F C 0.860 176.323 175.800 -0.562 0.000 1.124 17 F CA -0.875 56.672 58.000 -0.754 0.000 1.008 17 F CB 2.050 40.285 39.000 -1.275 0.000 1.139 17 F HN 0.576 nan 8.300 nan 0.000 0.452 18 K N 3.382 123.667 120.400 -0.191 0.000 3.006 18 K HA 0.149 4.468 4.320 -0.000 0.000 0.265 18 K C -0.782 175.805 176.600 -0.022 0.000 1.279 18 K CA 0.284 56.508 56.287 -0.104 0.000 1.229 18 K CB -0.357 32.083 32.500 -0.100 0.000 1.555 18 K HN 0.444 nan 8.250 nan 0.000 0.300 19 E N 1.563 121.777 120.200 0.024 0.000 2.402 19 E HA 0.208 4.558 4.350 -0.000 0.000 0.244 19 E C -2.620 174.108 176.600 0.212 0.000 0.945 19 E CA -2.162 54.296 56.400 0.097 0.000 0.774 19 E CB 1.292 31.032 29.700 0.066 0.000 1.296 19 E HN 0.143 nan 8.360 nan 0.000 0.414 20 P HA -0.018 nan 4.420 nan 0.000 0.260 20 P C -0.545 176.823 177.300 0.112 0.000 1.185 20 P CA 0.689 63.875 63.100 0.142 0.000 0.763 20 P CB 0.550 32.281 31.700 0.051 0.000 0.776 21 K N 1.334 121.828 120.400 0.156 0.000 2.499 21 K HA 0.475 4.795 4.320 -0.000 0.000 0.277 21 K C -0.323 176.388 176.600 0.184 0.000 1.025 21 K CA -0.838 55.483 56.287 0.057 0.000 0.900 21 K CB 1.310 33.715 32.500 -0.159 0.000 1.494 21 K HN 0.113 nan 8.250 nan 0.000 0.442 22 T N 0.492 115.084 114.554 0.065 0.000 2.868 22 T HA 0.012 4.362 4.350 -0.000 0.000 0.292 22 T C 0.711 175.316 174.700 -0.158 0.000 1.028 22 T CA -0.155 61.982 62.100 0.062 0.000 1.059 22 T CB 0.385 69.260 68.868 0.012 0.000 0.991 22 T HN 0.664 nan 8.240 nan 0.000 0.531 23 W N 2.571 123.436 121.300 -0.726 0.000 2.301 23 W HA -0.258 4.401 4.660 -0.001 0.000 0.325 23 W C 1.594 177.805 176.519 -0.514 0.000 1.250 23 W CA 1.696 58.416 57.345 -1.042 0.000 1.261 23 W CB -0.120 28.731 29.460 -1.014 0.000 1.157 23 W HN 0.749 nan 8.180 nan 0.000 0.473 24 D N 0.157 120.817 120.400 0.434 0.000 2.116 24 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 24 D C 1.902 178.254 176.300 0.087 0.000 0.998 24 D CA 2.308 56.561 54.000 0.422 0.000 0.836 24 D CB -0.768 40.126 40.800 0.156 0.000 0.951 24 D HN 0.471 nan 8.370 nan 0.000 0.449 25 E N 0.283 120.467 120.200 -0.028 0.000 2.107 25 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 25 E C 2.114 178.589 176.600 -0.208 0.000 0.982 25 E CA 0.849 57.201 56.400 -0.080 0.000 0.809 25 E CB -0.045 29.614 29.700 -0.068 0.000 0.756 25 E HN 0.216 nan 8.360 nan 0.000 0.459 26 A N 1.533 124.097 122.820 -0.426 0.000 1.898 26 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 26 A C 2.114 179.404 177.584 -0.489 0.000 1.181 26 A CA 1.708 53.213 52.037 -0.886 0.000 0.620 26 A CB -0.387 17.921 19.000 -1.154 0.000 0.819 26 A HN 0.164 nan 8.150 nan 0.000 0.442 27 E N 0.419 120.365 120.200 -0.423 0.000 2.058 27 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 27 E C 1.957 178.481 176.600 -0.128 0.000 0.997 27 E CA 2.038 58.223 56.400 -0.358 0.000 0.801 27 E CB -0.232 29.056 29.700 -0.687 0.000 0.746 27 E HN 0.394 nan 8.360 nan 0.000 0.450 28 K N -0.213 120.141 120.400 -0.076 0.000 2.032 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 28 K C 2.025 178.619 176.600 -0.009 0.000 1.048 28 K CA 1.618 57.892 56.287 -0.022 0.000 0.927 28 K CB -1.033 31.468 32.500 0.001 0.000 0.712 28 K HN 0.285 nan 8.250 nan 0.000 0.441 29 F N 0.542 120.396 119.950 -0.161 0.000 2.095 29 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 29 F C 1.934 177.688 175.800 -0.076 0.000 1.104 29 F CA 1.808 59.729 58.000 -0.132 0.000 1.232 29 F CB -0.661 38.226 39.000 -0.188 0.000 0.987 29 F HN 0.103 nan 8.300 nan 0.000 0.475 30 c N 1.196 119.939 118.600 0.237 0.000 2.432 30 c HA -0.158 4.411 4.570 -0.000 0.000 0.280 30 c C 2.274 176.353 174.090 -0.018 0.000 1.353 30 c CA 1.305 57.761 56.329 0.211 0.000 1.766 30 c CB -2.004 40.671 42.510 0.276 0.000 1.924 30 c HN 0.749 nan 8.230 nan 0.000 0.509 31 N N 0.660 119.289 118.700 -0.119 0.000 2.467 31 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 31 N C 1.129 176.515 175.510 -0.206 0.000 1.106 31 N CA 0.828 53.745 53.050 -0.222 0.000 0.892 31 N CB -0.468 37.891 38.487 -0.212 0.000 0.969 31 N HN 0.455 nan 8.380 nan 0.000 0.454 32 K N -0.662 119.604 120.400 -0.223 0.000 2.352 32 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 32 K C 1.155 177.592 176.600 -0.272 0.000 1.038 32 K CA 0.145 56.284 56.287 -0.247 0.000 1.023 32 K CB 0.325 32.657 32.500 -0.280 0.000 0.840 32 K HN 0.110 nan 8.250 nan 0.000 0.519 33 Q N 0.090 119.727 119.800 -0.271 0.000 2.311 33 Q HA 0.068 4.408 4.340 -0.000 0.000 0.203 33 Q C 0.826 176.613 176.000 -0.354 0.000 0.954 33 Q CA 0.693 56.372 55.803 -0.207 0.000 0.885 33 Q CB 0.566 29.349 28.738 0.074 0.000 0.963 33 Q HN 0.272 nan 8.270 nan 0.000 0.471 34 G N 0.286 108.817 108.800 -0.449 0.000 2.655 34 G HA2 0.279 4.239 3.960 -0.000 0.000 0.296 34 G HA3 0.279 4.239 3.960 -0.000 0.000 0.296 34 G C -1.566 173.058 174.900 -0.461 0.000 1.485 34 G CA -0.999 43.717 45.100 -0.640 0.000 0.869 34 G HN -0.117 nan 8.290 nan 0.000 0.540 35 K N 1.143 121.339 120.400 -0.340 0.000 2.440 35 K HA 0.246 4.566 4.320 -0.000 0.000 0.275 35 K C 0.334 176.831 176.600 -0.172 0.000 1.082 35 K CA 1.087 57.248 56.287 -0.210 0.000 1.135 35 K CB -0.213 32.202 32.500 -0.143 0.000 0.864 35 K HN 0.597 nan 8.250 nan 0.000 0.479 36 D N 1.381 121.680 120.400 -0.167 0.000 3.017 36 D HA -0.137 4.503 4.640 -0.000 0.000 0.220 36 D C 0.109 176.301 176.300 -0.180 0.000 1.141 36 D CA 1.401 55.317 54.000 -0.141 0.000 0.848 36 D CB -1.198 39.628 40.800 0.043 0.000 1.102 36 D HN 0.701 nan 8.370 nan 0.000 0.427 37 G N -0.688 107.962 108.800 -0.250 0.000 2.539 37 G HA2 0.518 4.477 3.960 -0.000 0.000 0.258 37 G HA3 0.518 4.477 3.960 -0.000 0.000 0.258 37 G C -0.148 174.562 174.900 -0.317 0.000 1.202 37 G CA -0.094 44.977 45.100 -0.050 0.000 0.851 37 G HN 0.286 nan 8.290 nan 0.000 0.556 38 H N -0.737 118.415 119.070 0.135 0.000 2.948 38 H HA 0.226 4.781 4.556 -0.000 0.000 0.315 38 H C -0.415 174.941 175.328 0.046 0.000 1.360 38 H CA -0.679 55.392 56.048 0.037 0.000 1.125 38 H CB 1.143 30.898 29.762 -0.011 0.000 1.844 38 H HN 0.306 nan 8.280 nan 0.000 0.529 39 L N 1.320 122.594 121.223 0.085 0.000 2.483 39 L HA 0.120 4.460 4.340 -0.000 0.000 0.276 39 L C 1.118 178.013 176.870 0.042 0.000 1.213 39 L CA -0.180 54.674 54.840 0.023 0.000 0.843 39 L CB 0.113 42.032 42.059 -0.233 0.000 1.107 39 L HN 0.414 nan 8.230 nan 0.000 0.487 40 L N 2.526 123.795 121.223 0.078 0.000 2.490 40 L HA 0.289 4.629 4.340 -0.000 0.000 0.274 40 L C 0.770 177.629 176.870 -0.019 0.000 1.201 40 L CA -0.082 54.783 54.840 0.042 0.000 0.869 40 L CB -0.165 41.966 42.059 0.120 0.000 1.123 40 L HN 0.810 nan 8.230 nan 0.000 0.484 41 S N 3.061 118.728 115.700 -0.056 0.000 2.608 41 S HA 0.888 5.358 4.470 -0.000 0.000 0.291 41 S C -0.547 174.045 174.600 -0.013 0.000 1.146 41 S CA -0.689 57.466 58.200 -0.075 0.000 1.043 41 S CB 1.683 64.827 63.200 -0.094 0.000 1.037 41 S HN 0.742 nan 8.310 nan 0.000 0.520 42 I N 1.859 122.446 120.570 0.028 0.000 2.411 42 I HA 0.358 4.527 4.170 -0.000 0.000 0.284 42 I C 0.419 176.639 176.117 0.171 0.000 1.012 42 I CA -0.167 61.222 61.300 0.149 0.000 1.119 42 I CB 0.970 39.154 38.000 0.306 0.000 1.261 42 I HN 0.912 nan 8.210 nan 0.000 0.448 43 E N 3.266 123.535 120.200 0.115 0.000 2.498 43 E HA 0.123 4.473 4.350 -0.000 0.000 0.203 43 E C 0.014 176.669 176.600 0.092 0.000 1.013 43 E CA -0.000 56.460 56.400 0.101 0.000 0.927 43 E CB 0.809 30.547 29.700 0.063 0.000 1.012 43 E HN 0.703 nan 8.360 nan 0.000 0.482 44 S N -0.985 114.770 115.700 0.093 0.000 2.567 44 S HA 0.237 4.707 4.470 -0.000 0.000 0.270 44 S C 0.316 174.945 174.600 0.049 0.000 1.152 44 S CA -0.930 57.306 58.200 0.060 0.000 0.835 44 S CB 1.906 65.137 63.200 0.051 0.000 1.115 44 S HN -0.161 nan 8.310 nan 0.000 0.459 45 K N 1.055 121.466 120.400 0.019 0.000 2.097 45 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 45 K C 1.721 178.328 176.600 0.011 0.000 1.049 45 K CA 1.939 58.228 56.287 0.003 0.000 0.933 45 K CB -0.506 31.985 32.500 -0.015 0.000 0.717 45 K HN 0.659 nan 8.250 nan 0.000 0.442 46 K N 1.469 121.877 120.400 0.013 0.000 2.026 46 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 46 K C 2.011 178.612 176.600 0.003 0.000 1.048 46 K CA 1.856 58.147 56.287 0.007 0.000 0.929 46 K CB -0.194 32.312 32.500 0.011 0.000 0.713 46 K HN 0.256 nan 8.250 nan 0.000 0.439 47 E N -0.255 119.958 120.200 0.022 0.000 2.047 47 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 47 E C 2.094 178.707 176.600 0.022 0.000 0.987 47 E CA 1.530 57.938 56.400 0.014 0.000 0.799 47 E CB -0.100 29.641 29.700 0.068 0.000 0.752 47 E HN 0.493 nan 8.360 nan 0.000 0.449 48 E N 0.950 121.192 120.200 0.069 0.000 2.147 48 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 48 E C 1.812 178.448 176.600 0.060 0.000 1.005 48 E CA 1.679 58.142 56.400 0.105 0.000 0.810 48 E CB -0.873 28.888 29.700 0.102 0.000 0.736 48 E HN 0.435 nan 8.360 nan 0.000 0.460 49 I N -0.079 120.504 120.570 0.022 0.000 2.353 49 I HA -0.116 4.053 4.170 -0.000 0.000 0.248 49 I C 2.564 178.665 176.117 -0.026 0.000 1.119 49 I CA 0.807 62.110 61.300 0.005 0.000 1.417 49 I CB 0.135 38.133 38.000 -0.004 0.000 1.078 49 I HN 0.348 nan 8.210 nan 0.000 0.421 50 L N 0.388 121.571 121.223 -0.067 0.000 2.275 50 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 50 L C 2.212 178.981 176.870 -0.169 0.000 1.119 50 L CA 1.667 56.425 54.840 -0.138 0.000 0.790 50 L CB -0.422 41.507 42.059 -0.216 0.000 0.919 50 L HN 0.058 nan 8.230 nan 0.000 0.443 51 V N 0.849 120.694 119.914 -0.115 0.000 2.379 51 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 51 V C 2.922 178.976 176.094 -0.066 0.000 1.035 51 V CA 1.683 63.931 62.300 -0.086 0.000 1.035 51 V CB -1.181 30.648 31.823 0.010 0.000 0.673 51 V HN 0.569 nan 8.190 nan 0.000 0.457 52 D N -0.019 120.385 120.400 0.007 0.000 2.149 52 D HA -0.213 4.426 4.640 -0.000 0.000 0.198 52 D C 2.073 178.377 176.300 0.007 0.000 0.990 52 D CA 1.707 55.743 54.000 0.060 0.000 0.839 52 D CB -0.326 40.584 40.800 0.183 0.000 0.948 52 D HN 0.464 nan 8.370 nan 0.000 0.460 53 I N -0.773 119.788 120.570 -0.015 0.000 2.546 53 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 53 I C 2.453 178.521 176.117 -0.082 0.000 1.163 53 I CA 0.789 62.071 61.300 -0.030 0.000 1.457 53 I CB 0.209 38.188 38.000 -0.035 0.000 1.092 53 I HN 0.192 nan 8.210 nan 0.000 0.434 54 V N 0.156 119.997 119.914 -0.122 0.000 2.719 54 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 54 V C 2.248 178.220 176.094 -0.202 0.000 1.065 54 V CA 1.211 63.418 62.300 -0.155 0.000 1.086 54 V CB 0.450 32.171 31.823 -0.170 0.000 0.700 54 V HN 0.319 nan 8.190 nan 0.000 0.467 55 V N -0.380 119.386 119.914 -0.248 0.000 2.323 55 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 55 V C 2.543 178.442 176.094 -0.325 0.000 1.041 55 V CA 2.212 64.270 62.300 -0.402 0.000 1.025 55 V CB -0.565 30.806 31.823 -0.754 0.000 0.656 55 V HN 0.591 nan 8.190 nan 0.000 0.451 56 S N -0.359 115.231 115.700 -0.183 0.000 2.420 56 S HA -0.271 4.199 4.470 -0.000 0.000 0.237 56 S C 1.889 176.465 174.600 -0.041 0.000 1.023 56 S CA 1.950 60.141 58.200 -0.015 0.000 0.991 56 S CB -0.233 63.009 63.200 0.071 0.000 0.792 56 S HN 0.812 nan 8.310 nan 0.000 0.488 57 E N 0.273 120.422 120.200 -0.085 0.000 2.389 57 E HA 0.091 4.441 4.350 -0.000 0.000 0.199 57 E C 1.086 177.623 176.600 -0.105 0.000 0.978 57 E CA 0.160 56.513 56.400 -0.079 0.000 0.912 57 E CB 0.186 29.842 29.700 -0.074 0.000 0.907 57 E HN 0.372 nan 8.360 nan 0.000 0.494 58 N N 0.115 118.725 118.700 -0.151 0.000 2.227 58 N HA 0.184 4.924 4.740 -0.000 0.000 0.196 58 N C -0.098 175.301 175.510 -0.185 0.000 1.142 58 N CA 0.106 53.050 53.050 -0.177 0.000 0.887 58 N CB 1.446 39.791 38.487 -0.235 0.000 1.022 58 N HN 0.131 nan 8.380 nan 0.000 0.500 59 I N 1.304 121.762 120.570 -0.186 0.000 2.330 59 I HA 0.255 4.424 4.170 -0.000 0.000 0.289 59 I C 0.554 176.607 176.117 -0.107 0.000 1.001 59 I CA -0.769 60.428 61.300 -0.171 0.000 1.193 59 I CB 1.732 39.593 38.000 -0.231 0.000 1.345 59 I HN -0.121 nan 8.210 nan 0.000 0.461 60 G N 5.468 114.221 108.800 -0.079 0.000 2.361 60 G HA2 0.187 4.147 3.960 -0.000 0.000 0.260 60 G HA3 0.187 4.147 3.960 -0.000 0.000 0.260 60 G C 0.003 174.876 174.900 -0.045 0.000 1.261 60 G CA -0.429 44.641 45.100 -0.049 0.000 0.897 60 G HN 0.471 nan 8.290 nan 0.000 0.499 61 K N -0.013 120.370 120.400 -0.028 0.000 2.580 61 K HA 0.436 4.756 4.320 -0.000 0.000 0.278 61 K C 0.745 177.291 176.600 -0.091 0.000 0.960 61 K CA 1.409 57.687 56.287 -0.015 0.000 0.988 61 K CB 0.315 32.806 32.500 -0.015 0.000 0.887 61 K HN 0.860 nan 8.250 nan 0.000 0.509 62 M N 0.907 120.450 119.600 -0.096 0.000 2.605 62 M HA 0.350 4.830 4.480 -0.000 0.000 0.281 62 M C -0.900 175.321 176.300 -0.131 0.000 1.166 62 M CA -0.703 54.467 55.300 -0.215 0.000 0.875 62 M CB 0.630 33.194 32.600 -0.059 0.000 1.732 62 M HN 0.579 nan 8.290 nan 0.000 0.504 63 Y N 0.293 120.611 120.300 0.030 0.000 2.475 63 Y HA 0.485 5.035 4.550 -0.000 0.000 0.289 63 Y C 0.837 176.603 175.900 -0.224 0.000 1.121 63 Y CA 0.554 58.607 58.100 -0.077 0.000 1.257 63 Y CB 0.272 38.686 38.460 -0.076 0.000 1.026 63 Y HN 0.723 nan 8.280 nan 0.000 0.555 64 K N -0.417 119.752 120.400 -0.384 0.000 2.477 64 K HA 0.589 4.909 4.320 -0.000 0.000 0.255 64 K C -1.846 174.450 176.600 -0.506 0.000 0.952 64 K CA -0.438 55.451 56.287 -0.664 0.000 0.826 64 K CB 2.258 33.805 32.500 -1.589 0.000 1.331 64 K HN -0.260 nan 8.250 nan 0.000 0.437 65 I N 0.927 121.316 120.570 -0.303 0.000 2.533 65 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 65 I C -1.156 174.940 176.117 -0.035 0.000 1.056 65 I CA -0.442 60.772 61.300 -0.143 0.000 1.057 65 I CB 1.416 39.349 38.000 -0.113 0.000 1.240 65 I HN 0.503 nan 8.210 nan 0.000 0.423 66 W N 5.297 126.694 121.300 0.162 0.000 2.253 66 W HA 0.443 5.103 4.660 -0.001 0.000 0.322 66 W C 0.400 176.957 176.519 0.063 0.000 1.342 66 W CA -0.257 57.169 57.345 0.136 0.000 1.218 66 W CB 1.100 30.644 29.460 0.141 0.000 1.205 66 W HN 0.487 nan 8.180 nan 0.000 0.551 67 T N -0.213 114.547 114.554 0.343 0.000 2.930 67 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 67 T C 0.609 175.295 174.700 -0.023 0.000 1.052 67 T CA -0.705 61.452 62.100 0.095 0.000 1.017 67 T CB 1.662 70.506 68.868 -0.039 0.000 1.137 67 T HN 0.501 nan 8.240 nan 0.000 0.511 68 G N 0.402 109.130 108.800 -0.121 0.000 3.424 68 G HA2 0.359 4.318 3.960 -0.000 0.000 0.263 68 G HA3 0.359 4.318 3.960 -0.000 0.000 0.263 68 G C -0.064 174.811 174.900 -0.040 0.000 1.310 68 G CA -0.281 44.696 45.100 -0.206 0.000 1.089 68 G HN 0.567 nan 8.290 nan 0.000 0.534 69 L N 1.615 122.851 121.223 0.022 0.000 2.312 69 L HA 0.538 4.877 4.340 -0.000 0.000 0.287 69 L C 0.180 177.248 176.870 0.329 0.000 1.091 69 L CA -0.399 54.472 54.840 0.052 0.000 0.846 69 L CB 0.881 42.820 42.059 -0.200 0.000 1.219 69 L HN 0.008 nan 8.230 nan 0.000 0.439 70 S N 3.415 119.316 115.700 0.335 0.000 2.549 70 S HA 0.398 4.868 4.470 -0.000 0.000 0.297 70 S C -0.373 174.301 174.600 0.123 0.000 1.115 70 S CA -0.719 57.654 58.200 0.288 0.000 1.059 70 S CB 1.020 64.439 63.200 0.364 0.000 1.046 70 S HN 0.652 nan 8.310 nan 0.000 0.506 71 E N 1.888 122.107 120.200 0.032 0.000 2.360 71 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 71 E C 0.494 177.093 176.600 -0.002 0.000 1.022 71 E CA 0.067 56.488 56.400 0.035 0.000 0.887 71 E CB 0.554 30.253 29.700 -0.002 0.000 0.990 71 E HN 0.641 nan 8.360 nan 0.000 0.426 72 R N 1.368 121.887 120.500 0.031 0.000 2.297 72 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 72 R C 0.234 176.547 176.300 0.023 0.000 0.943 72 R CA 0.365 56.481 56.100 0.026 0.000 1.038 72 R CB 0.099 30.427 30.300 0.046 0.000 0.957 72 R HN 0.474 nan 8.270 nan 0.000 0.484 73 S N 0.826 116.536 115.700 0.017 0.000 3.628 73 S HA -0.155 4.315 4.470 -0.000 0.000 0.373 73 S C 0.199 174.834 174.600 0.059 0.000 0.968 73 S CA 0.969 59.179 58.200 0.016 0.000 1.215 73 S CB -0.959 62.233 63.200 -0.014 0.000 0.912 73 S HN 0.468 nan 8.310 nan 0.000 0.495 74 K N -0.402 120.054 120.400 0.093 0.000 2.646 74 K HA 0.183 4.502 4.320 -0.000 0.000 0.206 74 K C 1.038 177.707 176.600 0.115 0.000 1.069 74 K CA -0.274 56.133 56.287 0.200 0.000 1.067 74 K CB 0.414 33.055 32.500 0.234 0.000 0.807 74 K HN 0.204 nan 8.250 nan 0.000 0.482 75 E N 1.553 121.775 120.200 0.037 0.000 2.108 75 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 75 E C 1.824 178.401 176.600 -0.039 0.000 1.022 75 E CA 1.747 58.156 56.400 0.015 0.000 0.823 75 E CB -0.085 29.620 29.700 0.007 0.000 0.744 75 E HN 0.336 nan 8.360 nan 0.000 0.456 76 Q N 0.305 119.998 119.800 -0.178 0.000 2.508 76 Q HA -0.174 4.165 4.340 -0.000 0.000 0.214 76 Q C 0.658 176.472 176.000 -0.310 0.000 0.979 76 Q CA 1.661 57.305 55.803 -0.266 0.000 0.911 76 Q CB -0.390 28.124 28.738 -0.373 0.000 0.969 76 Q HN 0.612 nan 8.270 nan 0.000 0.504 77 H N -1.433 117.671 119.070 0.056 0.000 2.740 77 H HA 0.275 4.831 4.556 -0.000 0.000 0.265 77 H C 0.407 175.770 175.328 0.057 0.000 0.978 77 H CA 0.075 56.156 56.048 0.054 0.000 1.198 77 H CB 0.751 30.537 29.762 0.040 0.000 1.467 77 H HN 0.234 nan 8.280 nan 0.000 0.511 78 C N 1.090 120.469 119.300 0.132 0.000 2.557 78 C HA 0.300 4.759 4.460 -0.000 0.000 0.281 78 C C 0.780 175.822 174.990 0.087 0.000 1.490 78 C CA -0.721 58.360 59.018 0.104 0.000 1.771 78 C CB -1.327 26.472 27.740 0.098 0.000 2.887 78 C HN 0.414 nan 8.230 nan 0.000 0.527 79 S N 2.310 118.065 115.700 0.092 0.000 2.515 79 S HA 0.179 4.649 4.470 -0.000 0.000 0.285 79 S C 0.672 175.310 174.600 0.062 0.000 1.265 79 S CA 0.040 58.296 58.200 0.094 0.000 1.079 79 S CB 0.311 63.581 63.200 0.118 0.000 0.877 79 S HN 0.707 nan 8.310 nan 0.000 0.493 80 S N 5.430 121.177 115.700 0.080 0.000 2.600 80 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 80 S C 0.048 174.613 174.600 -0.059 0.000 1.325 80 S CA -0.691 57.500 58.200 -0.015 0.000 1.002 80 S CB 0.441 63.574 63.200 -0.112 0.000 0.921 80 S HN 0.790 nan 8.310 nan 0.000 0.554 81 R N -0.454 119.982 120.500 -0.107 0.000 2.621 81 R HA 0.355 4.694 4.340 -0.000 0.000 0.292 81 R C -1.116 175.142 176.300 -0.070 0.000 0.969 81 R CA -0.544 55.523 56.100 -0.055 0.000 0.887 81 R CB 1.210 31.515 30.300 0.008 0.000 1.180 81 R HN 0.632 nan 8.270 nan 0.000 0.450 82 W N 0.575 121.838 121.300 -0.060 0.000 1.992 82 W HA 0.070 4.729 4.660 -0.001 0.000 0.360 82 W C 1.010 177.502 176.519 -0.044 0.000 1.369 82 W CA -0.060 57.249 57.345 -0.060 0.000 1.403 82 W CB 0.387 29.829 29.460 -0.030 0.000 1.215 82 W HN 0.460 nan 8.180 nan 0.000 0.643 83 S N 1.827 117.675 115.700 0.247 0.000 3.150 83 S HA -0.102 4.368 4.470 -0.000 0.000 0.252 83 S C 0.058 174.720 174.600 0.104 0.000 1.061 83 S CA 1.145 59.420 58.200 0.125 0.000 1.201 83 S CB -1.221 62.037 63.200 0.096 0.000 0.905 83 S HN 0.571 nan 8.310 nan 0.000 0.498 84 D N -1.808 118.670 120.400 0.130 0.000 1.790 84 D HA -0.027 4.613 4.640 -0.000 0.000 0.086 84 D C 0.863 177.224 176.300 0.102 0.000 1.464 84 D CA -0.021 54.031 54.000 0.086 0.000 0.623 84 D CB -0.678 40.151 40.800 0.047 0.000 3.228 84 D HN 0.319 nan 8.370 nan 0.000 0.192 85 G N 0.722 109.596 108.800 0.124 0.000 2.535 85 G HA2 0.478 4.438 3.960 -0.000 0.000 0.282 85 G HA3 0.478 4.438 3.960 -0.000 0.000 0.282 85 G C -0.270 174.753 174.900 0.204 0.000 1.350 85 G CA 0.045 45.220 45.100 0.125 0.000 1.039 85 G HN 0.219 nan 8.290 nan 0.000 0.509 86 S N -0.946 114.784 115.700 0.050 0.000 2.585 86 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 86 S C -0.695 173.757 174.600 -0.247 0.000 1.241 86 S CA -0.350 57.695 58.200 -0.257 0.000 1.041 86 S CB 1.166 63.920 63.200 -0.743 0.000 0.987 86 S HN 0.412 nan 8.310 nan 0.000 0.512 87 F N 4.398 124.050 119.950 -0.497 0.000 2.567 87 F HA 0.392 4.919 4.527 -0.000 0.000 0.352 87 F C -0.480 175.171 175.800 -0.248 0.000 1.229 87 F CA -1.179 56.607 58.000 -0.358 0.000 1.228 87 F CB -0.988 37.739 39.000 -0.455 0.000 1.568 87 F HN 0.477 nan 8.300 nan 0.000 0.634 88 F N 1.412 121.343 119.950 -0.032 0.000 2.484 88 F HA 0.322 4.849 4.527 -0.000 0.000 0.268 88 F C 1.348 177.017 175.800 -0.218 0.000 0.965 88 F CA 0.008 57.907 58.000 -0.169 0.000 1.119 88 F CB -0.945 38.042 39.000 -0.022 0.000 1.153 88 F HN -0.078 nan 8.300 nan 0.000 0.689 89 R N 2.089 122.715 120.500 0.211 0.000 2.446 89 R HA 0.173 4.513 4.340 -0.000 0.000 0.314 89 R C -0.485 175.894 176.300 0.132 0.000 1.003 89 R CA 0.392 56.578 56.100 0.144 0.000 1.018 89 R CB 0.099 30.510 30.300 0.185 0.000 0.945 89 R HN 0.267 nan 8.270 nan 0.000 0.419 90 S N 3.879 119.607 115.700 0.048 0.000 2.570 90 S HA 0.493 4.963 4.470 -0.000 0.000 0.286 90 S C -1.817 172.954 174.600 0.285 0.000 1.099 90 S CA -0.582 57.702 58.200 0.140 0.000 0.913 90 S CB 1.065 64.146 63.200 -0.198 0.000 1.085 90 S HN 0.517 nan 8.310 nan 0.000 0.480 91 Y N 2.654 123.050 120.300 0.161 0.000 2.520 91 Y HA 0.467 5.017 4.550 -0.001 0.000 0.339 91 Y C -0.943 175.018 175.900 0.101 0.000 1.113 91 Y CA -0.694 57.473 58.100 0.110 0.000 1.255 91 Y CB 0.317 38.841 38.460 0.107 0.000 1.099 91 Y HN 0.764 nan 8.280 nan 0.000 0.628 92 E N 3.286 123.464 120.200 -0.037 0.000 2.320 92 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 92 E C -0.502 176.018 176.600 -0.133 0.000 0.923 92 E CA -1.159 55.162 56.400 -0.132 0.000 0.796 92 E CB 2.363 32.058 29.700 -0.008 0.000 1.262 92 E HN 0.406 nan 8.360 nan 0.000 0.428 93 I N 2.014 122.507 120.570 -0.129 0.000 2.293 93 I HA 0.118 4.288 4.170 -0.000 0.000 0.280 93 I C 0.090 176.189 176.117 -0.030 0.000 1.075 93 I CA -0.137 61.117 61.300 -0.078 0.000 1.702 93 I CB -0.279 37.675 38.000 -0.077 0.000 1.477 93 I HN 0.437 nan 8.210 nan 0.000 0.733 94 A N 4.654 127.469 122.820 -0.009 0.000 2.897 94 A HA 0.186 4.505 4.320 -0.000 0.000 0.287 94 A C 1.465 179.053 177.584 0.006 0.000 1.748 94 A CA -0.239 51.802 52.037 0.006 0.000 1.397 94 A CB -0.676 18.337 19.000 0.022 0.000 1.049 94 A HN 0.741 nan 8.150 nan 0.000 0.592 95 I N 0.818 121.389 120.570 0.001 0.000 3.009 95 I HA -0.208 3.961 4.170 -0.000 0.000 0.133 95 I C 1.205 177.326 176.117 0.007 0.000 0.887 95 I CA 0.794 62.097 61.300 0.004 0.000 1.251 95 I CB -0.502 37.501 38.000 0.004 0.000 1.026 95 I HN 0.674 nan 8.210 nan 0.000 0.410 96 R N 0.451 120.955 120.500 0.007 0.000 2.607 96 R HA 0.490 4.829 4.340 -0.000 0.000 0.261 96 R C -0.408 175.894 176.300 0.003 0.000 1.051 96 R CA -0.256 55.848 56.100 0.006 0.000 1.110 96 R CB -0.160 30.146 30.300 0.010 0.000 1.158 96 R HN 0.519 nan 8.270 nan 0.000 0.543 97 Y N -0.292 120.006 120.300 -0.004 0.000 2.319 97 Y HA 0.350 4.900 4.550 -0.000 0.000 0.328 97 Y C -0.078 175.815 175.900 -0.012 0.000 1.133 97 Y CA -0.990 57.104 58.100 -0.011 0.000 1.265 97 Y CB 1.087 39.534 38.460 -0.022 0.000 1.218 97 Y HN 0.735 nan 8.280 nan 0.000 0.508 98 S N 2.657 118.347 115.700 -0.017 0.000 2.406 98 S HA 0.361 4.831 4.470 -0.000 0.000 0.224 98 S C -0.326 174.245 174.600 -0.048 0.000 1.426 98 S CA -0.405 57.782 58.200 -0.022 0.000 1.179 98 S CB 0.309 63.489 63.200 -0.034 0.000 1.042 98 S HN 0.760 nan 8.310 nan 0.000 0.479 99 E N 0.970 121.132 120.200 -0.064 0.000 2.370 99 E HA 0.235 4.584 4.350 -0.000 0.000 0.194 99 E C -0.368 176.187 176.600 -0.074 0.000 1.057 99 E CA 0.059 56.414 56.400 -0.076 0.000 1.011 99 E CB 0.194 29.812 29.700 -0.136 0.000 1.132 99 E HN 0.462 nan 8.360 nan 0.000 0.450 100 c N -0.384 118.213 118.600 -0.006 0.000 3.080 100 c HA 0.593 5.163 4.570 -0.000 0.000 0.307 100 c C -0.781 173.446 174.090 0.228 0.000 1.311 100 c CA -0.903 55.528 56.329 0.169 0.000 1.533 100 c CB 0.916 43.495 42.510 0.115 0.000 1.970 100 c HN 0.229 nan 8.230 nan 0.000 0.467 101 F N 0.431 120.644 119.950 0.438 0.000 2.576 101 F HA 0.821 5.347 4.527 -0.001 0.000 0.313 101 F C 0.388 176.454 175.800 0.444 0.000 1.078 101 F CA -0.293 57.912 58.000 0.341 0.000 0.921 101 F CB 1.589 40.668 39.000 0.131 0.000 1.232 101 F HN 0.618 nan 8.300 nan 0.000 0.459 102 V N 2.227 122.393 119.914 0.420 0.000 3.165 102 V HA 0.710 4.830 4.120 -0.000 0.000 0.309 102 V C -1.538 174.665 176.094 0.182 0.000 1.267 102 V CA -1.349 61.072 62.300 0.203 0.000 1.067 102 V CB 2.237 33.874 31.823 -0.310 0.000 1.082 102 V HN 0.611 nan 8.190 nan 0.000 0.451 103 L N 1.736 123.042 121.223 0.137 0.000 2.325 103 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 103 L C 0.126 177.117 176.870 0.201 0.000 1.054 103 L CA -0.526 54.472 54.840 0.263 0.000 0.804 103 L CB 1.543 43.794 42.059 0.321 0.000 1.200 103 L HN 0.927 nan 8.230 nan 0.000 0.436 104 E N 3.239 123.533 120.200 0.156 0.000 2.156 104 E HA 0.183 4.533 4.350 -0.000 0.000 0.279 104 E C 0.101 176.535 176.600 -0.277 0.000 0.965 104 E CA -0.795 55.598 56.400 -0.013 0.000 0.789 104 E CB 1.818 31.498 29.700 -0.034 0.000 1.098 104 E HN 0.508 nan 8.360 nan 0.000 0.397 105 K N 2.683 122.798 120.400 -0.475 0.000 2.209 105 K HA -0.242 4.078 4.320 -0.000 0.000 0.204 105 K C 1.623 177.869 176.600 -0.591 0.000 1.048 105 K CA 1.358 56.972 56.287 -1.122 0.000 0.940 105 K CB 0.148 32.355 32.500 -0.488 0.000 0.729 105 K HN 0.542 nan 8.250 nan 0.000 0.451 106 Q N 0.801 120.419 119.800 -0.302 0.000 2.077 106 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 106 Q C 1.110 176.996 176.000 -0.192 0.000 0.989 106 Q CA 2.076 57.760 55.803 -0.197 0.000 0.853 106 Q CB -0.086 28.571 28.738 -0.135 0.000 0.907 106 Q HN 0.341 nan 8.270 nan 0.000 0.418 107 S N -1.076 114.511 115.700 -0.189 0.000 2.577 107 S HA 0.239 4.709 4.470 -0.000 0.000 0.239 107 S C 0.378 174.883 174.600 -0.159 0.000 1.236 107 S CA 0.054 58.173 58.200 -0.134 0.000 1.233 107 S CB 0.626 63.780 63.200 -0.077 0.000 0.908 107 S HN 0.326 nan 8.310 nan 0.000 0.493 108 V N 1.295 121.047 119.914 -0.270 0.000 4.614 108 V HA -0.344 3.775 4.120 -0.000 0.000 0.246 108 V C 0.251 176.294 176.094 -0.086 0.000 0.564 108 V CA 1.679 63.824 62.300 -0.257 0.000 0.790 108 V CB -2.513 29.269 31.823 -0.068 0.000 0.747 108 V HN 0.940 nan 8.190 nan 0.000 1.119 109 F N -1.837 118.121 119.950 0.014 0.000 3.006 109 F HA -0.283 4.244 4.527 -0.000 0.000 0.289 109 F C 1.389 177.230 175.800 0.069 0.000 0.772 109 F CA 1.715 59.737 58.000 0.037 0.000 1.162 109 F CB -1.891 37.120 39.000 0.019 0.000 1.382 109 F HN 0.476 nan 8.300 nan 0.000 0.406 110 R N -0.488 120.101 120.500 0.147 0.000 2.189 110 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 110 R C 1.278 177.603 176.300 0.043 0.000 1.012 110 R CA 1.209 57.368 56.100 0.099 0.000 1.015 110 R CB 0.170 30.483 30.300 0.021 0.000 0.938 110 R HN 0.460 nan 8.270 nan 0.000 0.472 111 T N -1.956 112.624 114.554 0.043 0.000 2.944 111 T HA 0.364 4.714 4.350 -0.000 0.000 0.284 111 T C -0.470 174.384 174.700 0.257 0.000 1.010 111 T CA -0.859 61.219 62.100 -0.037 0.000 1.025 111 T CB 1.506 70.345 68.868 -0.047 0.000 1.079 111 T HN 0.012 nan 8.240 nan 0.000 0.516 112 W N 0.930 122.297 121.300 0.112 0.000 2.578 112 W HA 0.632 5.292 4.660 -0.000 0.000 0.346 112 W C -0.579 176.143 176.519 0.338 0.000 1.075 112 W CA -1.367 56.119 57.345 0.235 0.000 1.233 112 W CB 0.978 30.538 29.460 0.167 0.000 1.358 112 W HN 0.758 nan 8.180 nan 0.000 0.574 113 V N -0.478 119.810 119.914 0.624 0.000 2.668 113 V HA 0.821 4.941 4.120 -0.000 0.000 0.304 113 V C -0.157 175.901 176.094 -0.060 0.000 1.071 113 V CA -1.661 60.819 62.300 0.299 0.000 0.894 113 V CB 0.602 32.494 31.823 0.116 0.000 1.008 113 V HN 0.741 nan 8.190 nan 0.000 0.425 114 A N 3.187 125.736 122.820 -0.452 0.000 2.524 114 A HA 0.635 4.954 4.320 -0.000 0.000 0.250 114 A C 0.466 177.873 177.584 -0.295 0.000 1.078 114 A CA 0.939 52.455 52.037 -0.869 0.000 0.761 114 A CB 0.093 18.730 19.000 -0.605 0.000 1.012 114 A HN 1.687 nan 8.150 nan 0.000 0.500 115 T N 2.719 117.180 114.554 -0.155 0.000 2.883 115 T HA 0.656 5.005 4.350 -0.000 0.000 0.296 115 T C -3.191 171.636 174.700 0.213 0.000 1.117 115 T CA -1.823 60.324 62.100 0.079 0.000 1.006 115 T CB 1.701 70.647 68.868 0.130 0.000 1.191 115 T HN 0.268 nan 8.240 nan 0.000 0.508 116 P HA 0.257 nan 4.420 nan 0.000 0.271 116 P C 0.600 178.115 177.300 0.358 0.000 1.233 116 P CA -0.335 62.890 63.100 0.208 0.000 0.764 116 P CB 0.122 31.913 31.700 0.150 0.000 0.825 117 c N 3.127 121.827 118.600 0.167 0.000 2.403 117 c HA -0.151 4.419 4.570 -0.000 0.000 0.277 117 c C 2.337 176.497 174.090 0.118 0.000 1.248 117 c CA 1.024 57.367 56.329 0.024 0.000 1.762 117 c CB -1.263 41.099 42.510 -0.248 0.000 2.014 117 c HN 0.629 nan 8.230 nan 0.000 0.486 118 E N 1.363 121.622 120.200 0.099 0.000 2.409 118 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 118 E C -0.042 176.632 176.600 0.122 0.000 1.024 118 E CA 0.658 57.104 56.400 0.078 0.000 0.861 118 E CB -0.673 29.046 29.700 0.031 0.000 0.788 118 E HN 0.614 nan 8.360 nan 0.000 0.521 119 N N 2.554 121.391 118.700 0.228 0.000 2.492 119 N HA 0.021 4.761 4.740 -0.000 0.000 0.260 119 N C -0.232 175.288 175.510 0.017 0.000 1.215 119 N CA 0.563 53.632 53.050 0.032 0.000 0.923 119 N CB 1.139 39.613 38.487 -0.021 0.000 1.092 119 N HN 0.182 nan 8.380 nan 0.000 0.448 120 T N -0.277 114.091 114.554 -0.309 0.000 2.728 120 T HA 0.619 4.968 4.350 -0.000 0.000 0.296 120 T C -0.458 173.963 174.700 -0.465 0.000 0.940 120 T CA -0.440 61.555 62.100 -0.175 0.000 1.013 120 T CB -0.402 68.396 68.868 -0.118 0.000 0.912 120 T HN 0.185 nan 8.240 nan 0.000 0.484 121 F N 2.368 122.396 119.950 0.130 0.000 2.613 121 F HA 0.584 5.111 4.527 -0.000 0.000 0.310 121 F C -2.476 173.390 175.800 0.110 0.000 1.085 121 F CA -2.532 55.423 58.000 -0.076 0.000 0.945 121 F CB 1.796 40.481 39.000 -0.525 0.000 1.298 121 F HN 0.351 nan 8.300 nan 0.000 0.455 122 P HA 0.232 nan 4.420 nan 0.000 0.273 122 P C -1.150 176.407 177.300 0.428 0.000 1.258 122 P CA 0.229 63.491 63.100 0.271 0.000 0.802 122 P CB 0.421 32.146 31.700 0.041 0.000 1.040 123 F N -4.352 115.654 119.950 0.094 0.000 2.745 123 F HA 0.825 5.352 4.527 -0.001 0.000 0.316 123 F C -1.027 174.838 175.800 0.109 0.000 1.155 123 F CA -1.690 56.394 58.000 0.140 0.000 0.937 123 F CB 0.460 39.581 39.000 0.202 0.000 1.361 123 F HN 0.207 nan 8.300 nan 0.000 0.472 124 M N 0.887 120.621 119.600 0.223 0.000 2.259 124 M HA 0.721 5.201 4.480 -0.000 0.000 0.304 124 M C -1.303 175.159 176.300 0.269 0.000 1.019 124 M CA -0.868 54.494 55.300 0.105 0.000 0.922 124 M CB 0.519 33.158 32.600 0.065 0.000 1.600 124 M HN 0.930 nan 8.290 nan 0.000 0.433 125 c N 2.087 120.869 118.600 0.303 0.000 2.335 125 c HA 0.981 5.551 4.570 -0.000 0.000 0.363 125 c C 0.416 174.699 174.090 0.321 0.000 1.198 125 c CA -0.667 55.914 56.329 0.420 0.000 2.279 125 c CB 1.492 44.401 42.510 0.666 0.000 2.334 125 c HN 1.082 nan 8.230 nan 0.000 0.559 126 K N 0.829 121.416 120.400 0.313 0.000 2.562 126 K HA 0.600 4.920 4.320 -0.000 0.000 0.267 126 K C -2.035 174.703 176.600 0.230 0.000 0.938 126 K CA -0.421 55.895 56.287 0.049 0.000 0.840 126 K CB 1.966 34.290 32.500 -0.293 0.000 1.390 126 K HN 0.883 nan 8.250 nan 0.000 0.428 127 Y N -0.610 119.750 120.300 0.100 0.000 2.638 127 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 127 Y C -3.302 172.703 175.900 0.174 0.000 1.182 127 Y CA -1.932 56.252 58.100 0.139 0.000 1.102 127 Y CB 1.328 39.800 38.460 0.021 0.000 1.343 127 Y HN 0.361 nan 8.280 nan 0.000 0.463 128 P HA 0.230 nan 4.420 nan 0.000 0.297 128 P C 0.457 177.789 177.300 0.053 0.000 1.331 128 P CA -0.398 62.631 63.100 -0.118 0.000 0.803 128 P CB 2.424 33.981 31.700 -0.238 0.000 0.929 129 V N 4.785 124.677 119.914 -0.037 0.000 2.380 129 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 129 V C -0.603 175.494 176.094 0.005 0.000 1.063 129 V CA 2.107 64.437 62.300 0.051 0.000 1.055 129 V CB -2.410 29.402 31.823 -0.018 0.000 0.657 129 V HN 0.584 nan 8.190 nan 0.000 0.455 130 P HA 0.273 nan 4.420 nan 0.000 0.263 130 P C 0.465 177.749 177.300 -0.026 0.000 1.386 130 P CA 1.323 64.396 63.100 -0.044 0.000 0.797 130 P CB -0.442 31.216 31.700 -0.071 0.000 1.381 131 R N 0.000 120.497 120.500 -0.004 0.000 2.786 131 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 131 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 131 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535