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 1xrg_1_A DATA FIRST_RESID 2 DATA SEQUENCE YIEVVKTNKA PEAIGPYSQA IVTGSFVYTS GQIPINPQTG EVVDGGIEEQ DATA SEQUENCE AKQVLENLKN VLEAAGSSLN KVVKTTVFIK DXDSFAKVNE VYAKYFSEPY DATA SEQUENCE PARSCVEVSK LPKGVLIEIE AVAIK 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.928 175.900 0.047 0.000 1.272 2 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 2 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 3 I N 2.003 122.596 120.570 0.040 0.000 2.499 3 I HA 0.540 4.709 4.170 -0.001 0.000 0.288 3 I C -1.043 175.099 176.117 0.041 0.000 1.048 3 I CA -0.763 60.564 61.300 0.044 0.000 1.062 3 I CB 2.160 40.178 38.000 0.030 0.000 1.238 3 I HN 0.773 nan 8.210 nan 0.000 0.426 4 E N 5.203 125.434 120.200 0.051 0.000 2.248 4 E HA 0.521 4.870 4.350 -0.001 0.000 0.267 4 E C -1.352 175.275 176.600 0.044 0.000 0.877 4 E CA -0.841 55.583 56.400 0.041 0.000 0.759 4 E CB 3.310 33.034 29.700 0.040 0.000 1.182 4 E HN 0.199 nan 8.360 nan 0.000 0.418 5 V N 2.750 122.681 119.914 0.029 0.000 2.394 5 V HA 0.191 4.311 4.120 -0.001 0.000 0.282 5 V C 0.062 176.166 176.094 0.017 0.000 1.031 5 V CA -0.840 61.472 62.300 0.021 0.000 0.881 5 V CB 1.328 33.153 31.823 0.003 0.000 0.982 5 V HN 0.442 nan 8.190 nan 0.000 0.451 6 V N 5.576 125.504 119.914 0.022 0.000 2.530 6 V HA 0.315 4.435 4.120 -0.001 0.000 0.282 6 V C 0.434 176.526 176.094 -0.003 0.000 1.048 6 V CA -0.251 62.059 62.300 0.017 0.000 0.997 6 V CB 1.102 32.944 31.823 0.031 0.000 0.987 6 V HN 0.885 nan 8.190 nan 0.000 0.477 7 K N 2.616 123.012 120.400 -0.007 0.000 3.098 7 K HA 0.252 4.571 4.320 -0.001 0.000 0.170 7 K C -0.361 176.233 176.600 -0.011 0.000 1.106 7 K CA -0.210 56.066 56.287 -0.019 0.000 0.864 7 K CB 1.461 33.947 32.500 -0.024 0.000 1.047 7 K HN 0.707 nan 8.250 nan 0.000 0.609 8 T N 0.458 115.009 114.554 -0.005 0.000 2.837 8 T HA 0.113 4.463 4.350 -0.001 0.000 0.285 8 T C 0.985 175.685 174.700 0.000 0.000 0.984 8 T CA -0.558 61.542 62.100 0.000 0.000 1.049 8 T CB 0.586 69.458 68.868 0.007 0.000 0.947 8 T HN 0.500 nan 8.240 nan 0.000 0.472 9 N N 3.844 122.544 118.700 0.001 0.000 2.461 9 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 9 N C 1.011 176.524 175.510 0.006 0.000 1.134 9 N CA 0.378 53.429 53.050 0.002 0.000 0.878 9 N CB -0.043 38.445 38.487 0.001 0.000 0.972 9 N HN 0.581 nan 8.380 nan 0.000 0.456 10 K N -0.745 119.660 120.400 0.008 0.000 2.426 10 K HA 0.287 4.606 4.320 -0.001 0.000 0.193 10 K C 0.014 176.624 176.600 0.015 0.000 1.028 10 K CA 0.191 56.484 56.287 0.011 0.000 1.047 10 K CB 0.376 32.882 32.500 0.010 0.000 0.821 10 K HN 0.324 nan 8.250 nan 0.000 0.513 11 A N 1.665 124.495 122.820 0.017 0.000 2.479 11 A HA 0.551 4.871 4.320 -0.001 0.000 0.296 11 A C -2.807 174.793 177.584 0.027 0.000 1.121 11 A CA -1.801 50.251 52.037 0.025 0.000 0.743 11 A CB 1.006 20.025 19.000 0.032 0.000 1.323 11 A HN -0.179 nan 8.150 nan 0.000 0.415 12 P HA 0.119 nan 4.420 nan 0.000 0.266 12 P C -0.338 176.983 177.300 0.035 0.000 1.195 12 P CA 0.071 63.196 63.100 0.042 0.000 0.768 12 P CB 0.409 32.147 31.700 0.063 0.000 0.838 13 E N 2.171 122.382 120.200 0.017 0.000 2.413 13 E HA 0.216 4.566 4.350 -0.001 0.000 0.263 13 E C -0.337 176.242 176.600 -0.036 0.000 1.015 13 E CA -0.582 55.809 56.400 -0.016 0.000 0.916 13 E CB 0.356 30.047 29.700 -0.015 0.000 0.947 13 E HN 0.436 nan 8.360 nan 0.000 0.440 14 A N 6.554 129.276 122.820 -0.163 0.000 2.544 14 A HA 0.214 4.534 4.320 -0.001 0.000 0.301 14 A C -0.286 177.130 177.584 -0.281 0.000 1.368 14 A CA -0.384 51.381 52.037 -0.452 0.000 1.045 14 A CB -0.190 18.317 19.000 -0.823 0.000 1.129 14 A HN 0.441 nan 8.150 nan 0.000 0.540 15 I N 2.564 123.110 120.570 -0.040 0.000 2.315 15 I HA 0.605 4.774 4.170 -0.001 0.000 0.291 15 I C 0.911 177.118 176.117 0.151 0.000 1.006 15 I CA 0.685 62.009 61.300 0.040 0.000 1.265 15 I CB -0.171 37.870 38.000 0.069 0.000 1.387 15 I HN 0.953 nan 8.210 nan 0.000 0.475 16 G N 8.810 117.661 108.800 0.085 0.000 2.483 16 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.521 16 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.521 16 G C -2.720 172.264 174.900 0.139 0.000 1.278 16 G CA -0.842 44.342 45.100 0.140 0.000 0.965 16 G HN 0.473 nan 8.290 nan 0.000 0.504 17 P HA 0.381 nan 4.420 nan 0.000 0.218 17 P C -0.760 176.680 177.300 0.232 0.000 1.793 17 P CA 0.320 63.498 63.100 0.132 0.000 0.941 17 P CB -1.035 30.716 31.700 0.086 0.000 1.919 18 Y N -2.570 117.734 120.300 0.007 0.000 2.705 18 Y HA 0.733 5.283 4.550 -0.001 0.000 0.332 18 Y C -1.067 174.844 175.900 0.018 0.000 1.221 18 Y CA -1.267 56.841 58.100 0.012 0.000 1.059 18 Y CB 0.524 38.992 38.460 0.013 0.000 1.298 18 Y HN -0.212 nan 8.280 nan 0.000 0.459 19 S N 0.764 116.424 115.700 -0.066 0.000 2.536 19 S HA 0.231 4.701 4.470 -0.001 0.000 0.298 19 S C 0.217 174.814 174.600 -0.004 0.000 1.083 19 S CA -0.892 57.223 58.200 -0.142 0.000 0.995 19 S CB 1.910 65.096 63.200 -0.023 0.000 1.058 19 S HN 0.848 nan 8.310 nan 0.000 0.488 20 Q N 0.787 120.559 119.800 -0.047 0.000 2.096 20 Q HA -0.072 4.268 4.340 -0.001 0.000 0.208 20 Q C 0.511 176.578 176.000 0.112 0.000 0.993 20 Q CA 1.514 57.356 55.803 0.065 0.000 0.862 20 Q CB -0.023 28.730 28.738 0.026 0.000 0.915 20 Q HN 0.768 nan 8.270 nan 0.000 0.416 21 A N -0.654 122.220 122.820 0.090 0.000 2.608 21 A HA 0.565 4.884 4.320 -0.001 0.000 0.292 21 A C -1.614 176.036 177.584 0.110 0.000 1.066 21 A CA -0.771 51.338 52.037 0.120 0.000 0.676 21 A CB 1.382 20.446 19.000 0.107 0.000 1.277 21 A HN 0.075 nan 8.150 nan 0.000 0.413 22 I N 1.402 122.065 120.570 0.155 0.000 2.509 22 I HA 0.479 4.649 4.170 -0.001 0.000 0.293 22 I C -0.531 175.703 176.117 0.196 0.000 1.020 22 I CA -0.707 60.681 61.300 0.146 0.000 1.088 22 I CB 1.578 39.654 38.000 0.127 0.000 1.267 22 I HN 0.355 nan 8.210 nan 0.000 0.430 23 V N 4.606 124.607 119.914 0.146 0.000 2.398 23 V HA 0.471 4.591 4.120 -0.001 0.000 0.286 23 V C 0.203 176.390 176.094 0.155 0.000 1.026 23 V CA -0.374 62.015 62.300 0.148 0.000 0.868 23 V CB 1.645 33.523 31.823 0.091 0.000 0.982 23 V HN 0.846 nan 8.190 nan 0.000 0.443 24 T N 3.919 118.600 114.554 0.212 0.000 2.985 24 T HA 0.600 4.950 4.350 -0.001 0.000 0.315 24 T C 0.473 175.304 174.700 0.218 0.000 1.001 24 T CA 0.852 63.065 62.100 0.187 0.000 1.016 24 T CB 0.314 69.290 68.868 0.181 0.000 0.993 24 T HN 1.547 nan 8.240 nan 0.000 0.454 25 G N 4.154 113.043 108.800 0.150 0.000 2.565 25 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 25 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 25 G C 1.060 176.026 174.900 0.110 0.000 1.165 25 G CA 0.719 45.903 45.100 0.140 0.000 0.977 25 G HN 1.696 nan 8.290 nan 0.000 0.546 26 S N 0.010 115.771 115.700 0.102 0.000 2.605 26 S HA 0.578 5.048 4.470 -0.001 0.000 0.217 26 S C 0.267 174.681 174.600 -0.311 0.000 0.958 26 S CA 0.214 58.345 58.200 -0.115 0.000 0.919 26 S CB 0.039 63.111 63.200 -0.213 0.000 0.780 26 S HN 0.505 nan 8.310 nan 0.000 0.507 27 F N 1.156 121.116 119.950 0.016 0.000 2.480 27 F HA 0.619 5.146 4.527 -0.001 0.000 0.329 27 F C -0.286 175.495 175.800 -0.031 0.000 1.091 27 F CA -1.109 56.864 58.000 -0.044 0.000 0.972 27 F CB 1.918 40.898 39.000 -0.032 0.000 1.150 27 F HN -0.175 nan 8.300 nan 0.000 0.467 28 V N 3.317 123.245 119.914 0.023 0.000 2.444 28 V HA 0.312 4.432 4.120 -0.001 0.000 0.294 28 V C -1.203 174.820 176.094 -0.117 0.000 1.022 28 V CA -1.080 61.238 62.300 0.030 0.000 0.850 28 V CB 1.184 33.017 31.823 0.017 0.000 0.992 28 V HN 0.528 nan 8.190 nan 0.000 0.426 29 Y N 2.765 123.139 120.300 0.124 0.000 2.369 29 Y HA 0.475 5.024 4.550 -0.001 0.000 0.337 29 Y C 1.110 177.070 175.900 0.100 0.000 0.961 29 Y CA -0.566 57.599 58.100 0.109 0.000 1.186 29 Y CB 1.642 40.157 38.460 0.092 0.000 1.139 29 Y HN 0.742 nan 8.280 nan 0.000 0.494 30 T N -0.344 114.329 114.554 0.198 0.000 2.904 30 T HA 0.383 4.733 4.350 -0.001 0.000 0.290 30 T C 0.500 175.316 174.700 0.194 0.000 1.018 30 T CA -0.857 61.347 62.100 0.172 0.000 1.075 30 T CB 1.019 69.966 68.868 0.132 0.000 0.986 30 T HN 0.505 nan 8.240 nan 0.000 0.523 31 S N 0.831 116.644 115.700 0.189 0.000 2.584 31 S HA 0.435 4.905 4.470 -0.001 0.000 0.270 31 S C 1.079 175.772 174.600 0.155 0.000 1.346 31 S CA -0.237 58.073 58.200 0.184 0.000 1.018 31 S CB 0.129 63.482 63.200 0.256 0.000 0.899 31 S HN 1.077 nan 8.310 nan 0.000 0.542 32 G N 2.340 111.218 108.800 0.130 0.000 2.367 32 G HA2 0.164 4.124 3.960 -0.001 0.000 0.282 32 G HA3 0.164 4.124 3.960 -0.001 0.000 0.282 32 G C -0.123 174.842 174.900 0.108 0.000 1.140 32 G CA -0.406 44.780 45.100 0.144 0.000 1.088 32 G HN 0.483 nan 8.290 nan 0.000 0.431 33 Q N 0.906 120.777 119.800 0.118 0.000 2.327 33 Q HA 0.369 4.708 4.340 -0.001 0.000 0.254 33 Q C 0.645 176.692 176.000 0.077 0.000 0.952 33 Q CA 0.036 55.894 55.803 0.092 0.000 0.884 33 Q CB 1.884 30.668 28.738 0.078 0.000 1.224 33 Q HN 0.730 nan 8.270 nan 0.000 0.422 34 I N -1.188 119.417 120.570 0.059 0.000 2.846 34 I HA 0.487 4.656 4.170 -0.001 0.000 0.307 34 I C -2.220 173.919 176.117 0.037 0.000 1.053 34 I CA -2.913 58.414 61.300 0.046 0.000 1.050 34 I CB 2.481 40.499 38.000 0.032 0.000 1.239 34 I HN 0.249 nan 8.210 nan 0.000 0.439 35 P HA 0.153 nan 4.420 nan 0.000 0.249 35 P C -0.383 176.931 177.300 0.023 0.000 1.686 35 P CA 0.216 63.330 63.100 0.023 0.000 0.873 35 P CB -0.434 31.280 31.700 0.022 0.000 1.828 36 I N 1.262 121.848 120.570 0.028 0.000 2.395 36 I HA 0.145 4.315 4.170 -0.001 0.000 0.289 36 I C 1.009 177.141 176.117 0.026 0.000 1.023 36 I CA -0.824 60.494 61.300 0.028 0.000 1.350 36 I CB 0.248 38.270 38.000 0.037 0.000 1.409 36 I HN 0.055 nan 8.210 nan 0.000 0.507 37 N N 9.495 128.208 118.700 0.022 0.000 2.431 37 N HA 0.102 4.842 4.740 -0.001 0.000 0.265 37 N C -1.739 173.784 175.510 0.021 0.000 1.184 37 N CA -1.340 51.723 53.050 0.020 0.000 0.943 37 N CB 1.494 39.992 38.487 0.018 0.000 1.080 37 N HN 0.276 nan 8.380 nan 0.000 0.477 38 P HA -0.111 nan 4.420 nan 0.000 0.220 38 P C 0.788 178.098 177.300 0.017 0.000 1.148 38 P CA 1.140 64.253 63.100 0.021 0.000 0.803 38 P CB 0.453 32.164 31.700 0.020 0.000 0.782 39 Q N -0.521 119.288 119.800 0.015 0.000 2.230 39 Q HA -0.042 4.297 4.340 -0.001 0.000 0.202 39 Q C 1.898 177.906 176.000 0.012 0.000 0.963 39 Q CA 2.021 57.831 55.803 0.012 0.000 0.866 39 Q CB -1.201 27.544 28.738 0.011 0.000 0.931 39 Q HN 0.427 nan 8.270 nan 0.000 0.452 40 T N -4.638 109.924 114.554 0.014 0.000 2.990 40 T HA 0.337 4.687 4.350 -0.001 0.000 0.249 40 T C 1.417 176.126 174.700 0.015 0.000 1.039 40 T CA 0.694 62.802 62.100 0.013 0.000 1.036 40 T CB 0.486 69.362 68.868 0.013 0.000 0.994 40 T HN 0.337 nan 8.240 nan 0.000 0.489 41 G N 1.510 110.321 108.800 0.018 0.000 2.155 41 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.257 41 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.257 41 G C -0.179 174.734 174.900 0.022 0.000 0.983 41 G CA 0.351 45.464 45.100 0.022 0.000 0.676 41 G HN 0.625 nan 8.290 nan 0.000 0.528 42 E N -0.434 119.777 120.200 0.019 0.000 2.222 42 E HA 0.540 4.889 4.350 -0.001 0.000 0.267 42 E C 0.649 177.260 176.600 0.018 0.000 0.963 42 E CA -0.888 55.522 56.400 0.017 0.000 0.837 42 E CB 2.027 31.736 29.700 0.014 0.000 1.183 42 E HN 0.118 nan 8.360 nan 0.000 0.403 43 V N 1.792 121.716 119.914 0.017 0.000 2.694 43 V HA -0.034 4.086 4.120 -0.001 0.000 0.306 43 V C 0.820 176.924 176.094 0.017 0.000 1.054 43 V CA -0.225 62.085 62.300 0.017 0.000 1.161 43 V CB 0.381 32.214 31.823 0.016 0.000 0.916 43 V HN 0.488 nan 8.190 nan 0.000 0.490 44 V N 1.971 121.896 119.914 0.017 0.000 2.963 44 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 44 V C 0.304 176.408 176.094 0.016 0.000 1.077 44 V CA -0.771 61.539 62.300 0.017 0.000 1.124 44 V CB 0.432 32.266 31.823 0.018 0.000 0.987 44 V HN 0.780 nan 8.190 nan 0.000 0.487 45 D N 2.053 122.462 120.400 0.015 0.000 2.362 45 D HA 0.565 5.204 4.640 -0.001 0.000 0.242 45 D C 0.611 176.920 176.300 0.015 0.000 1.132 45 D CA 1.652 55.660 54.000 0.014 0.000 0.907 45 D CB 1.279 42.087 40.800 0.013 0.000 1.195 45 D HN 1.402 nan 8.370 nan 0.000 0.429 46 G N -0.481 108.327 108.800 0.015 0.000 2.409 46 G HA2 0.253 4.213 3.960 -0.001 0.000 0.421 46 G HA3 0.253 4.213 3.960 -0.001 0.000 0.421 46 G C 0.058 174.968 174.900 0.017 0.000 1.259 46 G CA -0.295 44.814 45.100 0.016 0.000 1.011 46 G HN 0.739 nan 8.290 nan 0.000 0.497 47 G N -1.674 107.136 108.800 0.018 0.000 3.039 47 G HA2 0.625 4.585 3.960 -0.001 0.000 0.159 47 G HA3 0.625 4.585 3.960 -0.001 0.000 0.159 47 G C 1.251 176.165 174.900 0.022 0.000 1.284 47 G CA 0.576 45.688 45.100 0.020 0.000 0.996 47 G HN 1.383 nan 8.290 nan 0.000 0.592 48 I N 0.030 120.614 120.570 0.024 0.000 2.315 48 I HA -0.029 4.141 4.170 -0.001 0.000 0.248 48 I C 2.372 178.505 176.117 0.026 0.000 1.117 48 I CA 1.757 63.074 61.300 0.027 0.000 1.404 48 I CB -0.227 37.791 38.000 0.030 0.000 1.071 48 I HN 0.694 nan 8.210 nan 0.000 0.419 49 E N 0.084 120.299 120.200 0.024 0.000 2.051 49 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 49 E C 1.958 178.576 176.600 0.031 0.000 0.991 49 E CA 1.488 57.904 56.400 0.027 0.000 0.799 49 E CB 0.035 29.750 29.700 0.025 0.000 0.748 49 E HN 0.514 nan 8.360 nan 0.000 0.449 50 E N 0.395 120.611 120.200 0.027 0.000 2.106 50 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 50 E C 2.042 178.655 176.600 0.023 0.000 0.984 50 E CA 0.974 57.390 56.400 0.026 0.000 0.806 50 E CB -0.020 29.693 29.700 0.023 0.000 0.750 50 E HN 0.296 nan 8.360 nan 0.000 0.458 51 Q N -0.223 119.590 119.800 0.022 0.000 2.083 51 Q HA 0.001 4.340 4.340 -0.001 0.000 0.198 51 Q C 2.232 178.240 176.000 0.014 0.000 0.969 51 Q CA 1.106 56.922 55.803 0.020 0.000 0.838 51 Q CB -0.137 28.616 28.738 0.026 0.000 0.900 51 Q HN 0.292 nan 8.270 nan 0.000 0.436 52 A N 1.792 124.622 122.820 0.017 0.000 1.883 52 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 52 A C 2.024 179.579 177.584 -0.049 0.000 1.186 52 A CA 1.762 53.803 52.037 0.006 0.000 0.624 52 A CB -0.488 18.529 19.000 0.028 0.000 0.822 52 A HN 0.222 nan 8.150 nan 0.000 0.444 53 K N -1.029 119.361 120.400 -0.016 0.000 2.020 53 K HA -0.295 4.025 4.320 -0.001 0.000 0.212 53 K C 2.357 178.921 176.600 -0.059 0.000 1.050 53 K CA 2.042 58.319 56.287 -0.016 0.000 0.929 53 K CB -0.199 32.343 32.500 0.068 0.000 0.714 53 K HN 0.421 nan 8.250 nan 0.000 0.443 54 Q N 0.579 120.367 119.800 -0.020 0.000 2.084 54 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 54 Q C 1.871 177.848 176.000 -0.039 0.000 0.978 54 Q CA 1.676 57.471 55.803 -0.014 0.000 0.844 54 Q CB -0.241 28.501 28.738 0.006 0.000 0.898 54 Q HN 0.226 nan 8.270 nan 0.000 0.426 55 V N 0.252 120.139 119.914 -0.045 0.000 2.287 55 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 55 V C 2.261 178.292 176.094 -0.105 0.000 1.053 55 V CA 1.870 64.147 62.300 -0.038 0.000 1.027 55 V CB -0.527 31.294 31.823 -0.003 0.000 0.646 55 V HN 0.378 nan 8.190 nan 0.000 0.447 56 L N -0.657 120.412 121.223 -0.258 0.000 2.156 56 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 56 L C 2.687 179.328 176.870 -0.382 0.000 1.095 56 L CA 1.048 55.579 54.840 -0.514 0.000 0.770 56 L CB -0.550 40.793 42.059 -1.193 0.000 0.914 56 L HN 0.320 nan 8.230 nan 0.000 0.439 57 E N 0.238 120.315 120.200 -0.205 0.000 2.047 57 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 57 E C 1.889 178.480 176.600 -0.014 0.000 0.987 57 E CA 0.996 57.386 56.400 -0.016 0.000 0.799 57 E CB -0.344 29.375 29.700 0.031 0.000 0.752 57 E HN 0.479 nan 8.360 nan 0.000 0.449 58 N N 1.115 119.802 118.700 -0.021 0.000 2.084 58 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 58 N C 1.926 177.442 175.510 0.009 0.000 1.030 58 N CA 0.560 53.613 53.050 0.005 0.000 0.849 58 N CB -0.552 37.946 38.487 0.019 0.000 1.012 58 N HN 0.079 nan 8.380 nan 0.000 0.423 59 L N 1.858 123.074 121.223 -0.010 0.000 1.989 59 L HA -0.157 4.182 4.340 -0.001 0.000 0.211 59 L C 2.225 179.099 176.870 0.008 0.000 1.071 59 L CA 1.824 56.671 54.840 0.010 0.000 0.749 59 L CB -0.685 41.377 42.059 0.006 0.000 0.890 59 L HN 0.121 nan 8.230 nan 0.000 0.431 60 K N -0.742 119.647 120.400 -0.019 0.000 2.034 60 K HA -0.254 4.066 4.320 -0.001 0.000 0.214 60 K C 1.913 178.519 176.600 0.010 0.000 1.051 60 K CA 2.047 58.334 56.287 -0.001 0.000 0.931 60 K CB -0.213 32.305 32.500 0.029 0.000 0.715 60 K HN 0.448 nan 8.250 nan 0.000 0.446 61 N N 0.336 119.045 118.700 0.014 0.000 2.188 61 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 61 N C 1.889 177.411 175.510 0.019 0.000 1.018 61 N CA 1.132 54.191 53.050 0.015 0.000 0.858 61 N CB -0.222 38.274 38.487 0.016 0.000 0.989 61 N HN 0.043 nan 8.380 nan 0.000 0.426 62 V N 1.955 121.885 119.914 0.027 0.000 2.261 62 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 62 V C 2.466 178.581 176.094 0.034 0.000 1.047 62 V CA 1.270 63.592 62.300 0.036 0.000 1.015 62 V CB -0.549 31.306 31.823 0.053 0.000 0.642 62 V HN 0.203 nan 8.190 nan 0.000 0.446 63 L N -0.471 120.772 121.223 0.033 0.000 2.046 63 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 63 L C 2.600 179.480 176.870 0.017 0.000 1.077 63 L CA 1.717 56.575 54.840 0.030 0.000 0.747 63 L CB -0.564 41.514 42.059 0.032 0.000 0.896 63 L HN 0.389 nan 8.230 nan 0.000 0.432 64 E N -0.080 120.127 120.200 0.011 0.000 2.106 64 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 64 E C 2.275 178.879 176.600 0.006 0.000 0.984 64 E CA 1.011 57.413 56.400 0.004 0.000 0.806 64 E CB -0.143 29.557 29.700 0.000 0.000 0.750 64 E HN 0.486 nan 8.360 nan 0.000 0.458 65 A N 1.278 124.104 122.820 0.011 0.000 2.019 65 A HA -0.072 4.248 4.320 -0.001 0.000 0.219 65 A C 2.270 179.862 177.584 0.014 0.000 1.164 65 A CA 1.420 53.463 52.037 0.011 0.000 0.644 65 A CB -0.387 18.620 19.000 0.012 0.000 0.805 65 A HN 0.271 nan 8.150 nan 0.000 0.449 66 A N -1.751 121.080 122.820 0.018 0.000 2.209 66 A HA 0.376 4.696 4.320 -0.001 0.000 0.212 66 A C 1.860 179.451 177.584 0.013 0.000 1.158 66 A CA 1.294 53.344 52.037 0.022 0.000 0.742 66 A CB -0.895 18.123 19.000 0.031 0.000 0.790 66 A HN 1.873 nan 8.150 nan 0.000 0.472 67 G N -1.316 107.487 108.800 0.005 0.000 2.141 67 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.242 67 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.242 67 G C 0.440 175.335 174.900 -0.010 0.000 0.982 67 G CA 0.834 45.933 45.100 -0.002 0.000 0.662 67 G HN 1.018 nan 8.290 nan 0.000 0.527 68 S N -1.066 114.630 115.700 -0.006 0.000 2.694 68 S HA 0.945 5.415 4.470 -0.001 0.000 0.286 68 S C 0.383 174.979 174.600 -0.008 0.000 1.080 68 S CA 1.109 59.301 58.200 -0.013 0.000 0.953 68 S CB 1.624 64.817 63.200 -0.012 0.000 1.313 68 S HN 1.993 nan 8.310 nan 0.000 0.555 69 S N -0.898 114.801 115.700 -0.003 0.000 2.627 69 S HA 0.352 4.821 4.470 -0.001 0.000 0.268 69 S C 0.451 175.062 174.600 0.018 0.000 1.130 69 S CA -0.731 57.468 58.200 -0.001 0.000 0.819 69 S CB 0.035 63.227 63.200 -0.014 0.000 1.100 69 S HN 0.514 nan 8.310 nan 0.000 0.465 70 L N 1.322 122.546 121.223 0.001 0.000 2.081 70 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 70 L C 2.304 179.232 176.870 0.097 0.000 1.080 70 L CA 2.016 56.861 54.840 0.010 0.000 0.754 70 L CB -0.859 41.089 42.059 -0.186 0.000 0.893 70 L HN 0.924 nan 8.230 nan 0.000 0.433 71 N N 0.047 118.768 118.700 0.034 0.000 2.521 71 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 71 N C 0.975 176.504 175.510 0.032 0.000 1.146 71 N CA 0.799 53.873 53.050 0.040 0.000 0.893 71 N CB -0.143 38.340 38.487 -0.008 0.000 0.975 71 N HN 0.334 nan 8.380 nan 0.000 0.451 72 K N -0.230 120.189 120.400 0.033 0.000 2.413 72 K HA 0.244 4.564 4.320 -0.001 0.000 0.204 72 K C -0.503 176.105 176.600 0.014 0.000 1.041 72 K CA -0.253 56.035 56.287 0.001 0.000 1.082 72 K CB 1.335 33.817 32.500 -0.030 0.000 0.871 72 K HN -0.053 nan 8.250 nan 0.000 0.535 73 V N 2.575 122.534 119.914 0.076 0.000 2.521 73 V HA -0.050 4.069 4.120 -0.001 0.000 0.286 73 V C 1.409 177.526 176.094 0.037 0.000 1.034 73 V CA 0.110 62.457 62.300 0.080 0.000 1.045 73 V CB 1.049 32.986 31.823 0.190 0.000 0.974 73 V HN 0.163 nan 8.190 nan 0.000 0.480 74 V N 1.840 121.763 119.914 0.016 0.000 3.263 74 V HA 0.419 4.539 4.120 -0.001 0.000 0.248 74 V C 0.481 176.582 176.094 0.011 0.000 1.145 74 V CA 0.627 62.938 62.300 0.017 0.000 1.107 74 V CB 0.115 31.958 31.823 0.033 0.000 0.797 74 V HN 0.710 nan 8.190 nan 0.000 0.467 75 K N 1.538 121.940 120.400 0.004 0.000 2.550 75 K HA 0.611 4.930 4.320 -0.001 0.000 0.252 75 K C -0.669 175.927 176.600 -0.006 0.000 0.943 75 K CA 0.444 56.729 56.287 -0.003 0.000 0.806 75 K CB 2.022 34.531 32.500 0.015 0.000 1.289 75 K HN 0.529 nan 8.250 nan 0.000 0.435 76 T N -0.532 114.008 114.554 -0.024 0.000 2.916 76 T HA 0.705 5.055 4.350 -0.001 0.000 0.292 76 T C -0.774 173.887 174.700 -0.065 0.000 1.055 76 T CA -0.694 61.400 62.100 -0.011 0.000 1.009 76 T CB 1.691 70.577 68.868 0.029 0.000 1.118 76 T HN 0.387 nan 8.240 nan 0.000 0.497 77 T N 1.748 116.237 114.554 -0.108 0.000 2.812 77 T HA 0.565 4.915 4.350 -0.001 0.000 0.282 77 T C -0.624 173.822 174.700 -0.423 0.000 0.990 77 T CA -0.607 61.296 62.100 -0.327 0.000 0.960 77 T CB 1.370 69.963 68.868 -0.457 0.000 0.948 77 T HN 0.646 nan 8.240 nan 0.000 0.438 78 V N 4.537 124.200 119.914 -0.418 0.000 2.328 78 V HA 0.464 4.584 4.120 -0.001 0.000 0.278 78 V C -0.889 175.005 176.094 -0.333 0.000 1.021 78 V CA -0.775 61.379 62.300 -0.242 0.000 0.838 78 V CB 0.168 31.936 31.823 -0.092 0.000 0.999 78 V HN 0.768 nan 8.190 nan 0.000 0.447 79 F N 6.161 126.137 119.950 0.044 0.000 2.404 79 F HA 0.685 5.212 4.527 -0.001 0.000 0.354 79 F C 0.355 176.177 175.800 0.037 0.000 1.122 79 F CA -0.744 57.273 58.000 0.030 0.000 1.080 79 F CB 1.162 40.174 39.000 0.020 0.000 1.131 79 F HN 0.398 nan 8.300 nan 0.000 0.471 80 I N -0.257 120.429 120.570 0.194 0.000 2.785 80 I HA 0.606 4.775 4.170 -0.001 0.000 0.302 80 I C 0.475 176.656 176.117 0.106 0.000 1.069 80 I CA -1.191 60.190 61.300 0.135 0.000 1.045 80 I CB 2.255 40.327 38.000 0.120 0.000 1.236 80 I HN 0.366 nan 8.210 nan 0.000 0.429 81 K N 1.492 121.941 120.400 0.081 0.000 2.228 81 K HA 0.059 4.379 4.320 -0.001 0.000 0.202 81 K C 0.158 176.787 176.600 0.048 0.000 1.051 81 K CA 1.393 57.714 56.287 0.056 0.000 0.960 81 K CB 0.078 32.604 32.500 0.043 0.000 0.743 81 K HN 0.842 nan 8.250 nan 0.000 0.458 85 S N 0.329 116.084 115.700 0.091 0.000 2.660 85 S HA 0.119 4.589 4.470 -0.001 0.000 0.227 85 S C 1.453 176.115 174.600 0.103 0.000 0.948 85 S CA -0.454 57.793 58.200 0.079 0.000 0.948 85 S CB -0.269 62.963 63.200 0.054 0.000 0.779 85 S HN 0.150 nan 8.310 nan 0.000 0.487 86 F N 3.373 123.315 119.950 -0.014 0.000 2.091 86 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 86 F C 2.398 178.181 175.800 -0.027 0.000 1.103 86 F CA 1.148 59.130 58.000 -0.030 0.000 1.228 86 F CB -0.860 38.113 39.000 -0.044 0.000 0.984 86 F HN 0.340 nan 8.300 nan 0.000 0.477 87 A N 0.021 122.805 122.820 -0.061 0.000 1.933 87 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 87 A C 2.244 179.733 177.584 -0.158 0.000 1.175 87 A CA 1.895 53.842 52.037 -0.150 0.000 0.628 87 A CB -0.670 18.323 19.000 -0.012 0.000 0.814 87 A HN 0.490 nan 8.150 nan 0.000 0.444 88 K N -0.497 119.851 120.400 -0.085 0.000 2.057 88 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 88 K C 1.847 178.402 176.600 -0.076 0.000 1.049 88 K CA 1.373 57.627 56.287 -0.055 0.000 0.931 88 K CB -0.400 32.092 32.500 -0.014 0.000 0.714 88 K HN 0.286 nan 8.250 nan 0.000 0.440 89 V N 2.277 122.118 119.914 -0.122 0.000 2.287 89 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 89 V C 2.052 178.061 176.094 -0.141 0.000 1.053 89 V CA 1.676 63.911 62.300 -0.109 0.000 1.027 89 V CB -0.520 31.238 31.823 -0.110 0.000 0.646 89 V HN 0.384 nan 8.190 nan 0.000 0.447 90 N N -0.255 118.221 118.700 -0.374 0.000 2.120 90 N HA -0.198 4.542 4.740 -0.001 0.000 0.188 90 N C 1.989 177.448 175.510 -0.085 0.000 1.024 90 N CA 1.572 54.408 53.050 -0.355 0.000 0.852 90 N CB -0.151 37.975 38.487 -0.602 0.000 1.003 90 N HN 0.621 nan 8.380 nan 0.000 0.424 91 E N 0.734 120.890 120.200 -0.073 0.000 2.051 91 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 91 E C 1.893 178.535 176.600 0.070 0.000 0.991 91 E CA 0.963 57.362 56.400 -0.001 0.000 0.799 91 E CB 0.155 29.847 29.700 -0.012 0.000 0.748 91 E HN 0.049 nan 8.360 nan 0.000 0.449 92 V N 0.650 120.617 119.914 0.088 0.000 2.295 92 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 92 V C 2.253 178.515 176.094 0.279 0.000 1.049 92 V CA 2.101 64.498 62.300 0.163 0.000 1.024 92 V CB -0.851 31.047 31.823 0.126 0.000 0.648 92 V HN 0.388 nan 8.190 nan 0.000 0.447 93 Y N 1.335 121.703 120.300 0.113 0.000 2.165 93 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 93 Y C 2.410 178.502 175.900 0.320 0.000 1.155 93 Y CA 1.725 59.952 58.100 0.212 0.000 1.164 93 Y CB -0.367 38.149 38.460 0.094 0.000 0.978 93 Y HN 0.171 nan 8.280 nan 0.000 0.513 94 A N 0.171 123.222 122.820 0.384 0.000 2.019 94 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 94 A C 2.084 179.789 177.584 0.201 0.000 1.164 94 A CA 1.722 53.925 52.037 0.277 0.000 0.644 94 A CB -0.529 18.550 19.000 0.131 0.000 0.805 94 A HN 0.552 nan 8.150 nan 0.000 0.449 95 K N -1.812 118.669 120.400 0.134 0.000 2.280 95 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 95 K C 0.981 177.449 176.600 -0.221 0.000 1.047 95 K CA 1.397 57.658 56.287 -0.044 0.000 0.942 95 K CB -0.208 32.219 32.500 -0.122 0.000 0.739 95 K HN 0.676 nan 8.250 nan 0.000 0.457 96 Y N -1.228 118.940 120.300 -0.219 0.000 2.449 96 Y HA 0.198 4.747 4.550 -0.001 0.000 0.254 96 Y C 0.058 175.461 175.900 -0.828 0.000 1.140 96 Y CA -0.222 57.542 58.100 -0.559 0.000 1.272 96 Y CB 0.582 38.560 38.460 -0.804 0.000 1.114 96 Y HN -0.177 nan 8.280 nan 0.000 0.525 97 F N -1.089 118.905 119.950 0.074 0.000 2.603 97 F HA 0.578 5.105 4.527 -0.000 0.000 0.317 97 F C 0.002 175.896 175.800 0.157 0.000 1.066 97 F CA -1.386 56.678 58.000 0.107 0.000 0.941 97 F CB 1.730 40.831 39.000 0.168 0.000 1.291 97 F HN -0.352 nan 8.300 nan 0.000 0.472 98 S N -0.867 114.904 115.700 0.119 0.000 2.599 98 S HA 0.531 5.001 4.470 -0.001 0.000 0.287 98 S C -1.085 173.098 174.600 -0.695 0.000 1.105 98 S CA -1.197 56.869 58.200 -0.224 0.000 0.899 98 S CB 1.852 64.986 63.200 -0.111 0.000 1.100 98 S HN 0.593 nan 8.310 nan 0.000 0.482 99 E N 2.200 121.901 120.200 -0.832 0.000 2.384 99 E HA 0.236 4.586 4.350 -0.001 0.000 0.266 99 E C -1.911 174.513 176.600 -0.293 0.000 1.012 99 E CA -1.235 54.757 56.400 -0.680 0.000 0.901 99 E CB 0.121 29.607 29.700 -0.358 0.000 0.967 99 E HN 0.452 nan 8.360 nan 0.000 0.435 100 P HA 0.035 nan 4.420 nan 0.000 0.276 100 P C -1.130 176.081 177.300 -0.149 0.000 1.243 100 P CA 0.164 63.175 63.100 -0.149 0.000 0.768 100 P CB 0.212 31.885 31.700 -0.045 0.000 0.856 101 Y N 3.117 123.444 120.300 0.045 0.000 2.379 101 Y HA 0.202 4.751 4.550 -0.001 0.000 0.337 101 Y C -1.202 174.694 175.900 -0.007 0.000 1.238 101 Y CA -1.688 56.438 58.100 0.043 0.000 1.405 101 Y CB -0.939 37.559 38.460 0.064 0.000 1.310 101 Y HN 0.370 nan 8.280 nan 0.000 0.569 102 P HA 0.114 nan 4.420 nan 0.000 0.268 102 P C -0.844 176.469 177.300 0.022 0.000 1.208 102 P CA -0.270 62.833 63.100 0.004 0.000 0.777 102 P CB 0.445 32.062 31.700 -0.138 0.000 0.875 103 A N 2.817 125.643 122.820 0.010 0.000 2.466 103 A HA 0.361 4.680 4.320 -0.001 0.000 0.238 103 A C 0.370 177.935 177.584 -0.031 0.000 1.074 103 A CA 0.371 52.407 52.037 -0.002 0.000 0.774 103 A CB -0.181 18.821 19.000 0.003 0.000 1.015 103 A HN 0.635 nan 8.150 nan 0.000 0.498 104 R N 0.243 120.713 120.500 -0.051 0.000 2.604 104 R HA 0.523 4.863 4.340 -0.001 0.000 0.270 104 R C -1.531 174.710 176.300 -0.099 0.000 1.052 104 R CA -0.270 55.777 56.100 -0.089 0.000 0.902 104 R CB 1.864 32.080 30.300 -0.140 0.000 1.233 104 R HN 0.728 nan 8.270 nan 0.000 0.455 105 S N 1.713 117.336 115.700 -0.128 0.000 2.500 105 S HA 0.511 4.980 4.470 -0.001 0.000 0.301 105 S C -1.465 173.019 174.600 -0.195 0.000 1.092 105 S CA -0.546 57.567 58.200 -0.146 0.000 1.030 105 S CB 1.619 64.735 63.200 -0.140 0.000 1.031 105 S HN 0.598 nan 8.310 nan 0.000 0.483 106 C N 4.536 123.733 119.300 -0.173 0.000 2.340 106 C HA 0.866 5.326 4.460 -0.001 0.000 0.323 106 C C -0.499 174.400 174.990 -0.152 0.000 1.260 106 C CA -0.291 58.631 59.018 -0.161 0.000 1.464 106 C CB -0.670 27.003 27.740 -0.112 0.000 2.156 106 C HN 0.779 nan 8.230 nan 0.000 0.476 107 V N 3.200 123.053 119.914 -0.101 0.000 2.962 107 V HA 0.648 4.768 4.120 -0.001 0.000 0.313 107 V C -0.629 175.492 176.094 0.046 0.000 1.099 107 V CA -0.604 61.682 62.300 -0.023 0.000 0.971 107 V CB 1.779 33.626 31.823 0.039 0.000 1.028 107 V HN 0.896 nan 8.190 nan 0.000 0.430 108 E N 1.968 122.187 120.200 0.031 0.000 2.227 108 E HA 0.596 4.946 4.350 -0.001 0.000 0.282 108 E C -0.525 176.117 176.600 0.070 0.000 1.015 108 E CA -0.585 55.846 56.400 0.053 0.000 0.823 108 E CB 1.835 31.547 29.700 0.021 0.000 1.081 108 E HN 1.007 nan 8.360 nan 0.000 0.396 109 V N 1.307 121.272 119.914 0.086 0.000 2.994 109 V HA 0.368 4.488 4.120 -0.001 0.000 0.318 109 V C 0.809 176.919 176.094 0.025 0.000 1.085 109 V CA -0.467 61.866 62.300 0.054 0.000 0.998 109 V CB 1.617 33.468 31.823 0.045 0.000 1.063 109 V HN 0.728 nan 8.190 nan 0.000 0.447 110 S N 0.428 116.131 115.700 0.005 0.000 2.371 110 S HA 0.113 4.583 4.470 -0.001 0.000 0.224 110 S C 0.568 175.165 174.600 -0.005 0.000 1.029 110 S CA 1.123 59.322 58.200 -0.002 0.000 0.978 110 S CB -0.270 62.924 63.200 -0.010 0.000 0.833 110 S HN 0.785 nan 8.310 nan 0.000 0.466 111 K N -0.422 119.968 120.400 -0.017 0.000 2.568 111 K HA 0.568 4.888 4.320 -0.001 0.000 0.273 111 K C -2.002 174.574 176.600 -0.040 0.000 0.951 111 K CA -0.467 55.808 56.287 -0.021 0.000 0.854 111 K CB 1.469 33.955 32.500 -0.024 0.000 1.424 111 K HN 0.015 nan 8.250 nan 0.000 0.427 112 L N 1.870 123.074 121.223 -0.032 0.000 2.327 112 L HA 0.572 4.911 4.340 -0.001 0.000 0.258 112 L C -2.332 174.512 176.870 -0.044 0.000 1.024 112 L CA -2.460 52.352 54.840 -0.047 0.000 0.825 112 L CB 2.054 44.106 42.059 -0.013 0.000 1.386 112 L HN 0.494 nan 8.230 nan 0.000 0.417 113 P HA 0.022 nan 4.420 nan 0.000 0.264 113 P C -0.614 176.671 177.300 -0.026 0.000 1.183 113 P CA 0.178 63.248 63.100 -0.051 0.000 0.763 113 P CB 0.233 31.891 31.700 -0.069 0.000 0.807 114 K N 2.278 122.666 120.400 -0.020 0.000 3.088 114 K HA -0.221 4.098 4.320 -0.001 0.000 0.273 114 K C 0.970 177.569 176.600 -0.003 0.000 1.111 114 K CA 0.687 56.969 56.287 -0.008 0.000 0.803 114 K CB -2.286 30.213 32.500 -0.001 0.000 1.226 114 K HN 0.973 nan 8.250 nan 0.000 0.485 115 G N -0.203 108.594 108.800 -0.006 0.000 2.179 115 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.257 115 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.257 115 G C 0.346 175.250 174.900 0.007 0.000 1.010 115 G CA 0.369 45.469 45.100 -0.000 0.000 0.736 115 G HN 0.852 nan 8.290 nan 0.000 0.513 116 V N -2.062 117.857 119.914 0.008 0.000 3.237 116 V HA 0.556 4.676 4.120 -0.001 0.000 0.305 116 V C 1.734 177.844 176.094 0.026 0.000 1.096 116 V CA 0.425 62.736 62.300 0.018 0.000 1.130 116 V CB 0.963 32.800 31.823 0.022 0.000 1.048 116 V HN 0.225 nan 8.190 nan 0.000 0.484 117 L N 2.110 123.353 121.223 0.035 0.000 2.616 117 L HA 0.549 4.888 4.340 -0.001 0.000 0.229 117 L C 0.557 177.465 176.870 0.063 0.000 1.110 117 L CA 0.549 55.416 54.840 0.044 0.000 0.884 117 L CB 0.225 42.308 42.059 0.039 0.000 1.115 117 L HN 0.695 nan 8.230 nan 0.000 0.481 118 I N -0.289 120.322 120.570 0.069 0.000 2.787 118 I HA 0.291 4.461 4.170 -0.001 0.000 0.294 118 I C -1.726 174.457 176.117 0.109 0.000 1.365 118 I CA -0.331 61.027 61.300 0.096 0.000 1.029 118 I CB 2.720 40.768 38.000 0.081 0.000 1.313 118 I HN -0.056 nan 8.210 nan 0.000 0.431 119 E N 7.654 127.956 120.200 0.171 0.000 2.308 119 E HA 0.610 4.959 4.350 -0.001 0.000 0.275 119 E C -1.988 174.771 176.600 0.265 0.000 0.890 119 E CA -0.633 55.885 56.400 0.198 0.000 0.754 119 E CB 2.269 32.081 29.700 0.185 0.000 1.207 119 E HN 0.588 nan 8.360 nan 0.000 0.426 120 I N 3.866 124.555 120.570 0.199 0.000 2.534 120 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 120 I C -0.452 175.766 176.117 0.168 0.000 1.077 120 I CA -0.692 60.707 61.300 0.166 0.000 1.051 120 I CB 1.973 40.062 38.000 0.150 0.000 1.234 120 I HN 0.560 nan 8.210 nan 0.000 0.425 121 E N 6.078 126.377 120.200 0.166 0.000 2.235 121 E HA 0.890 5.239 4.350 -0.001 0.000 0.265 121 E C -1.295 175.376 176.600 0.118 0.000 0.940 121 E CA -0.995 55.502 56.400 0.162 0.000 0.819 121 E CB 2.695 32.523 29.700 0.214 0.000 1.206 121 E HN 0.580 nan 8.360 nan 0.000 0.409 122 A N 1.708 124.598 122.820 0.117 0.000 2.449 122 A HA 0.521 4.840 4.320 -0.001 0.000 0.302 122 A C -1.174 176.440 177.584 0.051 0.000 1.048 122 A CA -0.794 51.294 52.037 0.085 0.000 0.708 122 A CB 1.870 20.933 19.000 0.105 0.000 1.274 122 A HN 0.375 nan 8.150 nan 0.000 0.410 123 V N 1.407 121.322 119.914 0.003 0.000 2.435 123 V HA 0.761 4.881 4.120 -0.001 0.000 0.290 123 V C 0.525 176.588 176.094 -0.052 0.000 1.030 123 V CA 0.245 62.480 62.300 -0.109 0.000 0.881 123 V CB 1.061 32.806 31.823 -0.130 0.000 0.983 123 V HN 1.390 nan 8.190 nan 0.000 0.445 124 A N 5.442 128.216 122.820 -0.077 0.000 2.485 124 A HA 0.976 5.296 4.320 -0.001 0.000 0.292 124 A C -0.723 176.787 177.584 -0.124 0.000 1.147 124 A CA -0.744 51.261 52.037 -0.052 0.000 0.750 124 A CB 1.739 20.729 19.000 -0.017 0.000 1.331 124 A HN 0.944 nan 8.150 nan 0.000 0.419 125 I N -1.956 118.515 120.570 -0.164 0.000 2.863 125 I HA 0.790 4.959 4.170 -0.001 0.000 0.311 125 I C -0.428 175.586 176.117 -0.171 0.000 1.026 125 I CA -0.820 60.308 61.300 -0.286 0.000 1.077 125 I CB 1.948 39.721 38.000 -0.378 0.000 1.262 125 I HN 0.709 nan 8.210 nan 0.000 0.461 126 K N 0.000 120.290 120.400 -0.183 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 126 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 126 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543