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 2qyz_1_A DATA FIRST_RESID 4 DATA SEQUENCE NREVKFRAWD KELNMMVYTK EQTGHIEYNT NPADTINIIL NQDDYGYVFM DATA SEQUENCE QYTGLKDKNE KEIYEGDIIK KSNRSSNLYE IIYQDSIACF RCKVIKGDIK DATA SEQUENCE SFPCLNIGTV RNCEVIGNIY ENPELLE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.523 175.510 0.021 0.000 1.280 4 N CA 0.000 53.060 53.050 0.017 0.000 0.885 4 N CB 0.000 38.495 38.487 0.014 0.000 1.341 5 R N 1.933 122.444 120.500 0.019 0.000 2.570 5 R HA 0.231 4.571 4.340 -0.000 0.000 0.277 5 R C -0.583 175.738 176.300 0.036 0.000 1.039 5 R CA -0.014 56.099 56.100 0.021 0.000 1.065 5 R CB 0.458 30.761 30.300 0.005 0.000 0.964 5 R HN 0.081 nan 8.270 nan 0.000 0.428 6 E N 2.584 122.824 120.200 0.066 0.000 2.299 6 E HA 0.074 4.424 4.350 -0.000 0.000 0.272 6 E C -0.687 175.962 176.600 0.082 0.000 1.043 6 E CA -0.299 56.156 56.400 0.092 0.000 0.895 6 E CB 1.392 31.187 29.700 0.159 0.000 1.011 6 E HN 0.338 nan 8.360 nan 0.000 0.432 7 V N 5.700 125.646 119.914 0.053 0.000 2.311 7 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 7 V C 0.113 176.222 176.094 0.024 0.000 1.022 7 V CA -0.343 61.966 62.300 0.014 0.000 0.830 7 V CB 0.416 32.265 31.823 0.044 0.000 1.012 7 V HN 0.643 nan 8.190 nan 0.000 0.452 8 K N 3.868 124.199 120.400 -0.116 0.000 2.578 8 K HA 0.709 5.029 4.320 -0.000 0.000 0.287 8 K C -1.961 174.484 176.600 -0.257 0.000 1.010 8 K CA -0.829 55.453 56.287 -0.008 0.000 0.889 8 K CB 2.196 34.764 32.500 0.114 0.000 1.514 8 K HN 0.250 nan 8.250 nan 0.000 0.424 9 F N 0.410 120.509 119.950 0.248 0.000 2.588 9 F HA 0.539 5.065 4.527 -0.002 0.000 0.314 9 F C -0.022 175.933 175.800 0.260 0.000 1.069 9 F CA -0.887 57.297 58.000 0.306 0.000 0.931 9 F CB 2.376 41.528 39.000 0.254 0.000 1.260 9 F HN 0.619 nan 8.300 nan 0.000 0.465 10 R N 1.410 122.092 120.500 0.302 0.000 2.828 10 R HA 0.986 5.326 4.340 -0.000 0.000 0.264 10 R C -1.678 174.545 176.300 -0.129 0.000 1.022 10 R CA -1.131 54.838 56.100 -0.219 0.000 1.021 10 R CB 1.898 31.584 30.300 -1.024 0.000 1.163 10 R HN 0.701 nan 8.270 nan 0.000 0.494 11 A N 1.515 124.100 122.820 -0.392 0.000 2.393 11 A HA 0.379 4.699 4.320 -0.000 0.000 0.306 11 A C -1.914 175.325 177.584 -0.574 0.000 1.050 11 A CA -0.788 50.894 52.037 -0.592 0.000 0.724 11 A CB 1.253 19.594 19.000 -1.100 0.000 1.248 11 A HN 0.784 nan 8.150 nan 0.000 0.424 12 W N 3.814 124.700 121.300 -0.690 0.000 2.316 12 W HA 0.354 5.014 4.660 -0.001 0.000 0.308 12 W C -1.302 174.882 176.519 -0.557 0.000 1.106 12 W CA -0.247 56.726 57.345 -0.619 0.000 1.262 12 W CB 1.142 30.080 29.460 -0.871 0.000 1.233 12 W HN 0.757 nan 8.180 nan 0.000 0.447 13 D N 5.317 125.096 120.400 -1.036 0.000 2.352 13 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 13 D C 0.910 176.693 176.300 -0.862 0.000 1.224 13 D CA 0.330 53.938 54.000 -0.654 0.000 0.879 13 D CB 1.163 41.763 40.800 -0.332 0.000 1.057 13 D HN 0.416 nan 8.370 nan 0.000 0.491 14 K N 2.321 122.451 120.400 -0.450 0.000 2.365 14 K HA -0.035 4.285 4.320 -0.000 0.000 0.199 14 K C 1.241 177.749 176.600 -0.152 0.000 1.045 14 K CA 0.627 56.777 56.287 -0.229 0.000 0.962 14 K CB 0.518 33.026 32.500 0.013 0.000 0.759 14 K HN 0.503 nan 8.250 nan 0.000 0.469 15 E N 0.241 120.338 120.200 -0.172 0.000 2.140 15 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 15 E C 1.588 178.105 176.600 -0.138 0.000 0.973 15 E CA 0.801 57.128 56.400 -0.121 0.000 0.829 15 E CB 0.266 29.894 29.700 -0.119 0.000 0.781 15 E HN 0.269 nan 8.360 nan 0.000 0.466 16 L N 0.632 121.728 121.223 -0.212 0.000 2.766 16 L HA 0.160 4.500 4.340 -0.000 0.000 0.242 16 L C -0.338 176.368 176.870 -0.274 0.000 1.136 16 L CA -0.236 54.488 54.840 -0.193 0.000 0.933 16 L CB 0.071 42.036 42.059 -0.157 0.000 1.241 16 L HN -0.054 nan 8.230 nan 0.000 0.522 17 N N 1.813 120.229 118.700 -0.473 0.000 2.641 17 N HA -0.203 4.537 4.740 -0.000 0.000 0.267 17 N C -0.564 174.507 175.510 -0.733 0.000 1.087 17 N CA 1.075 53.752 53.050 -0.620 0.000 0.731 17 N CB -0.730 37.742 38.487 -0.024 0.000 0.886 17 N HN 0.397 nan 8.380 nan 0.000 0.547 18 M N 0.497 119.368 119.600 -1.216 0.000 2.413 18 M HA 0.404 4.884 4.480 -0.000 0.000 0.287 18 M C -1.385 174.603 176.300 -0.519 0.000 1.186 18 M CA -0.725 54.251 55.300 -0.539 0.000 0.927 18 M CB 1.747 34.161 32.600 -0.311 0.000 1.715 18 M HN 0.127 nan 8.290 nan 0.000 0.478 19 M N 4.251 123.828 119.600 -0.039 0.000 2.209 19 M HA 0.607 5.087 4.480 -0.000 0.000 0.355 19 M C -1.844 174.378 176.300 -0.130 0.000 1.171 19 M CA -0.347 54.946 55.300 -0.012 0.000 1.069 19 M CB 1.347 34.051 32.600 0.173 0.000 1.622 19 M HN 0.432 nan 8.290 nan 0.000 0.459 20 V N 7.058 126.779 119.914 -0.322 0.000 2.448 20 V HA 0.355 4.474 4.120 -0.000 0.000 0.295 20 V C -0.720 175.195 176.094 -0.299 0.000 1.025 20 V CA -0.232 61.939 62.300 -0.215 0.000 0.859 20 V CB 1.156 32.825 31.823 -0.257 0.000 0.988 20 V HN 0.963 nan 8.190 nan 0.000 0.431 21 Y N 2.168 122.434 120.300 -0.056 0.000 2.678 21 Y HA 0.074 4.624 4.550 -0.000 0.000 0.274 21 Y C 2.061 177.975 175.900 0.023 0.000 1.114 21 Y CA 0.882 58.967 58.100 -0.026 0.000 1.274 21 Y CB 0.480 38.907 38.460 -0.055 0.000 1.438 21 Y HN 0.733 nan 8.280 nan 0.000 0.493 22 T N -2.614 112.063 114.554 0.205 0.000 3.257 22 T HA 0.209 4.559 4.350 -0.000 0.000 0.176 22 T C 0.872 175.632 174.700 0.098 0.000 0.892 22 T CA -0.285 61.892 62.100 0.128 0.000 1.147 22 T CB 0.047 68.973 68.868 0.096 0.000 1.840 22 T HN -0.184 nan 8.240 nan 0.000 0.375 23 K N 1.055 121.503 120.400 0.080 0.000 2.399 23 K HA 0.340 4.660 4.320 -0.000 0.000 0.204 23 K C 1.274 177.908 176.600 0.058 0.000 1.023 23 K CA 0.027 56.354 56.287 0.065 0.000 1.127 23 K CB 0.600 33.131 32.500 0.051 0.000 0.856 23 K HN 0.399 nan 8.250 nan 0.000 0.514 24 E N 1.484 121.722 120.200 0.063 0.000 2.233 24 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 24 E C 0.241 176.864 176.600 0.038 0.000 1.004 24 E CA 1.383 57.812 56.400 0.047 0.000 0.819 24 E CB 0.060 29.790 29.700 0.050 0.000 0.738 24 E HN 0.314 nan 8.360 nan 0.000 0.478 25 Q N -1.279 118.554 119.800 0.055 0.000 2.421 25 Q HA 0.392 4.732 4.340 -0.000 0.000 0.280 25 Q C -0.770 175.280 176.000 0.084 0.000 1.085 25 Q CA -0.465 55.380 55.803 0.070 0.000 0.807 25 Q CB 2.565 31.367 28.738 0.107 0.000 1.405 25 Q HN -0.019 nan 8.270 nan 0.000 0.419 26 T N -0.650 113.951 114.554 0.079 0.000 2.923 26 T HA 0.892 5.242 4.350 -0.000 0.000 0.281 26 T C -0.429 174.328 174.700 0.094 0.000 0.995 26 T CA 0.192 62.337 62.100 0.075 0.000 0.985 26 T CB 1.320 70.220 68.868 0.054 0.000 1.114 26 T HN 0.792 nan 8.240 nan 0.000 0.548 27 G N 0.144 109.002 108.800 0.096 0.000 2.342 27 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 27 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 27 G C -2.029 172.963 174.900 0.153 0.000 1.313 27 G CA -0.642 44.527 45.100 0.115 0.000 0.830 27 G HN 0.970 nan 8.290 nan 0.000 0.506 28 H N -0.504 118.585 119.070 0.032 0.000 3.240 28 H HA 0.589 5.145 4.556 0.000 0.000 0.329 28 H C -1.160 174.170 175.328 0.005 0.000 1.024 28 H CA -0.730 55.327 56.048 0.016 0.000 1.487 28 H CB 0.649 30.414 29.762 0.004 0.000 1.909 28 H HN 0.453 nan 8.280 nan 0.000 0.465 29 I N 3.979 124.292 120.570 -0.428 0.000 2.392 29 I HA 0.353 4.523 4.170 -0.000 0.000 0.295 29 I C -0.118 175.710 176.117 -0.481 0.000 0.985 29 I CA -0.426 60.674 61.300 -0.334 0.000 1.221 29 I CB 1.662 39.620 38.000 -0.070 0.000 1.366 29 I HN 0.743 nan 8.210 nan 0.000 0.467 30 E N 5.579 125.504 120.200 -0.459 0.000 2.278 30 E HA 0.498 4.848 4.350 -0.000 0.000 0.272 30 E C -2.084 174.229 176.600 -0.479 0.000 0.890 30 E CA -0.450 55.744 56.400 -0.343 0.000 0.770 30 E CB 1.966 31.529 29.700 -0.228 0.000 1.212 30 E HN 0.445 nan 8.360 nan 0.000 0.415 31 Y N 1.738 121.997 120.300 -0.067 0.000 2.504 31 Y HA 0.311 4.862 4.550 0.001 0.000 0.344 31 Y C 0.187 176.067 175.900 -0.033 0.000 1.023 31 Y CA -0.885 57.186 58.100 -0.048 0.000 1.020 31 Y CB 2.301 40.725 38.460 -0.060 0.000 1.282 31 Y HN 0.473 nan 8.280 nan 0.000 0.454 32 N N 1.873 120.659 118.700 0.143 0.000 3.025 32 N HA 0.133 4.873 4.740 -0.000 0.000 0.315 32 N C -0.810 174.743 175.510 0.071 0.000 1.511 32 N CA 0.092 53.190 53.050 0.080 0.000 1.097 32 N CB 0.757 39.270 38.487 0.043 0.000 1.395 32 N HN 0.597 nan 8.380 nan 0.000 0.511 33 T N -0.275 114.322 114.554 0.072 0.000 2.778 33 T HA 0.259 4.608 4.350 -0.000 0.000 0.293 33 T C -0.829 173.870 174.700 -0.001 0.000 1.144 33 T CA -0.646 61.467 62.100 0.022 0.000 1.010 33 T CB 0.999 69.865 68.868 -0.003 0.000 1.325 33 T HN 0.434 nan 8.240 nan 0.000 0.515 34 N N 1.321 120.007 118.700 -0.023 0.000 2.381 34 N HA 0.341 5.081 4.740 -0.000 0.000 0.254 34 N C -2.055 173.423 175.510 -0.053 0.000 1.264 34 N CA -1.035 51.998 53.050 -0.029 0.000 0.942 34 N CB -0.052 38.419 38.487 -0.027 0.000 1.190 34 N HN 0.177 nan 8.380 nan 0.000 0.495 35 P HA -0.264 nan 4.420 nan 0.000 0.216 35 P C 0.976 178.224 177.300 -0.087 0.000 1.157 35 P CA 2.365 65.430 63.100 -0.059 0.000 0.880 35 P CB -0.210 31.468 31.700 -0.036 0.000 0.791 36 A N -0.537 122.239 122.820 -0.073 0.000 1.873 36 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 36 A C 2.235 179.749 177.584 -0.118 0.000 1.186 36 A CA 2.144 54.132 52.037 -0.082 0.000 0.616 36 A CB -1.585 17.380 19.000 -0.058 0.000 0.823 36 A HN 0.130 nan 8.150 nan 0.000 0.442 37 D N -0.963 119.368 120.400 -0.115 0.000 2.178 37 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 37 D C 1.924 178.080 176.300 -0.240 0.000 0.980 37 D CA 1.737 55.652 54.000 -0.142 0.000 0.842 37 D CB -0.150 40.588 40.800 -0.103 0.000 0.948 37 D HN 0.364 nan 8.370 nan 0.000 0.472 38 T N -0.052 114.338 114.554 -0.272 0.000 2.708 38 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 38 T C 2.114 176.554 174.700 -0.433 0.000 1.037 38 T CA 0.736 62.561 62.100 -0.457 0.000 1.146 38 T CB -0.174 68.493 68.868 -0.335 0.000 0.865 38 T HN 0.186 nan 8.240 nan 0.000 0.435 39 I N 1.494 121.887 120.570 -0.297 0.000 2.226 39 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 39 I C 2.372 178.283 176.117 -0.344 0.000 1.100 39 I CA 0.968 62.086 61.300 -0.303 0.000 1.374 39 I CB -0.292 37.579 38.000 -0.215 0.000 1.057 39 I HN 0.186 nan 8.210 nan 0.000 0.413 40 N N 0.963 119.499 118.700 -0.274 0.000 2.120 40 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 40 N C 1.889 177.254 175.510 -0.243 0.000 1.024 40 N CA 1.387 54.295 53.050 -0.237 0.000 0.852 40 N CB -0.343 38.046 38.487 -0.164 0.000 1.003 40 N HN 0.339 nan 8.380 nan 0.000 0.424 41 I N 1.028 121.431 120.570 -0.278 0.000 2.163 41 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 41 I C 2.008 177.990 176.117 -0.223 0.000 1.085 41 I CA 1.008 62.159 61.300 -0.248 0.000 1.347 41 I CB -0.202 37.580 38.000 -0.364 0.000 1.044 41 I HN 0.044 nan 8.210 nan 0.000 0.408 42 I N 0.240 120.615 120.570 -0.326 0.000 2.226 42 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 42 I C 2.423 178.339 176.117 -0.336 0.000 1.100 42 I CA 1.410 62.547 61.300 -0.272 0.000 1.374 42 I CB -0.264 37.536 38.000 -0.333 0.000 1.057 42 I HN 0.211 nan 8.210 nan 0.000 0.413 43 L N 0.478 121.392 121.223 -0.516 0.000 2.141 43 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 43 L C 1.551 178.294 176.870 -0.213 0.000 1.094 43 L CA 1.166 55.604 54.840 -0.671 0.000 0.763 43 L CB -0.341 41.325 42.059 -0.654 0.000 0.908 43 L HN 0.367 nan 8.230 nan 0.000 0.437 44 N N -1.042 117.581 118.700 -0.128 0.000 2.230 44 N HA 0.012 4.752 4.740 -0.000 0.000 0.202 44 N C 0.002 175.535 175.510 0.039 0.000 1.119 44 N CA 0.080 53.116 53.050 -0.024 0.000 0.851 44 N CB 0.457 38.916 38.487 -0.046 0.000 0.990 44 N HN 0.259 nan 8.380 nan 0.000 0.497 45 Q N 1.603 121.444 119.800 0.069 0.000 2.513 45 Q HA 0.066 4.405 4.340 -0.000 0.000 0.227 45 Q C 0.346 176.444 176.000 0.163 0.000 1.257 45 Q CA 0.201 56.074 55.803 0.116 0.000 0.915 45 Q CB 0.442 29.265 28.738 0.141 0.000 1.507 45 Q HN 0.235 nan 8.270 nan 0.000 0.543 46 D N 1.335 121.813 120.400 0.130 0.000 2.117 46 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 46 D C 0.959 177.332 176.300 0.122 0.000 0.982 46 D CA 1.197 55.278 54.000 0.134 0.000 0.828 46 D CB 0.244 41.108 40.800 0.107 0.000 0.967 46 D HN 0.558 nan 8.370 nan 0.000 0.464 47 D N -0.045 120.414 120.400 0.098 0.000 2.384 47 D HA -0.215 4.425 4.640 -0.000 0.000 0.222 47 D C 1.755 178.089 176.300 0.057 0.000 0.976 47 D CA 0.330 54.369 54.000 0.064 0.000 0.915 47 D CB -1.004 39.819 40.800 0.038 0.000 0.896 47 D HN 0.353 nan 8.370 nan 0.000 0.523 48 Y N 1.224 121.511 120.300 -0.023 0.000 2.497 48 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 48 Y C 1.842 177.671 175.900 -0.119 0.000 1.137 48 Y CA 1.358 59.401 58.100 -0.096 0.000 1.285 48 Y CB 0.056 38.431 38.460 -0.141 0.000 0.991 48 Y HN 0.182 nan 8.280 nan 0.000 0.556 49 G N -1.191 107.676 108.800 0.110 0.000 2.136 49 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 49 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 49 G C -0.499 174.510 174.900 0.181 0.000 0.989 49 G CA 0.037 45.181 45.100 0.074 0.000 0.682 49 G HN 0.245 nan 8.290 nan 0.000 0.522 50 Y N -0.161 120.115 120.300 -0.039 0.000 2.320 50 Y HA 0.559 5.109 4.550 -0.001 0.000 0.334 50 Y C 0.590 176.248 175.900 -0.402 0.000 1.055 50 Y CA -1.762 56.134 58.100 -0.340 0.000 1.143 50 Y CB 1.932 39.989 38.460 -0.671 0.000 1.193 50 Y HN 0.074 nan 8.280 nan 0.000 0.477 51 V N 5.936 125.690 119.914 -0.266 0.000 2.350 51 V HA 0.273 4.393 4.120 -0.000 0.000 0.276 51 V C -0.405 175.512 176.094 -0.295 0.000 1.028 51 V CA -0.945 61.256 62.300 -0.165 0.000 0.860 51 V CB 0.114 31.879 31.823 -0.097 0.000 0.990 51 V HN 0.419 nan 8.190 nan 0.000 0.453 52 F N 4.870 124.876 119.950 0.092 0.000 2.396 52 F HA 0.641 5.169 4.527 0.001 0.000 0.343 52 F C 0.398 176.347 175.800 0.249 0.000 1.104 52 F CA -0.258 57.819 58.000 0.129 0.000 1.161 52 F CB 1.156 40.180 39.000 0.040 0.000 1.146 52 F HN 0.293 nan 8.300 nan 0.000 0.522 53 M N 2.843 122.747 119.600 0.507 0.000 2.263 53 M HA 0.272 4.752 4.480 -0.000 0.000 0.295 53 M C -0.767 175.833 176.300 0.499 0.000 1.028 53 M CA -0.545 55.026 55.300 0.451 0.000 0.921 53 M CB 2.386 35.170 32.600 0.306 0.000 1.601 53 M HN 0.579 nan 8.290 nan 0.000 0.440 54 Q N 1.701 121.691 119.800 0.317 0.000 2.235 54 Q HA 0.283 4.623 4.340 -0.000 0.000 0.250 54 Q C -1.390 174.437 176.000 -0.288 0.000 0.909 54 Q CA -0.613 55.096 55.803 -0.158 0.000 0.910 54 Q CB 1.322 29.952 28.738 -0.180 0.000 1.223 54 Q HN 0.623 nan 8.270 nan 0.000 0.432 55 Y N 2.886 122.771 120.300 -0.692 0.000 2.544 55 Y HA 0.002 4.552 4.550 0.000 0.000 0.330 55 Y C 1.056 176.458 175.900 -0.830 0.000 1.136 55 Y CA 0.739 58.197 58.100 -1.070 0.000 1.417 55 Y CB 0.896 38.801 38.460 -0.924 0.000 1.229 55 Y HN 0.814 nan 8.280 nan 0.000 0.532 56 T N 1.453 115.207 114.554 -1.334 0.000 2.995 56 T HA 0.132 4.482 4.350 -0.000 0.000 0.269 56 T C 1.474 175.521 174.700 -1.088 0.000 1.091 56 T CA 0.831 62.130 62.100 -1.335 0.000 1.128 56 T CB -0.581 67.716 68.868 -0.951 0.000 0.891 56 T HN 1.512 nan 8.240 nan 0.000 0.492 57 G N 0.671 108.363 108.800 -1.845 0.000 2.176 57 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.232 57 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.232 57 G C -0.184 174.413 174.900 -0.504 0.000 0.986 57 G CA 0.081 44.523 45.100 -1.097 0.000 0.643 57 G HN 0.646 nan 8.290 nan 0.000 0.522 58 L N -0.346 120.613 121.223 -0.440 0.000 2.341 58 L HA 0.736 5.076 4.340 -0.000 0.000 0.267 58 L C 0.097 176.981 176.870 0.024 0.000 1.009 58 L CA -1.105 53.661 54.840 -0.124 0.000 0.819 58 L CB 2.105 44.092 42.059 -0.121 0.000 1.323 58 L HN -0.033 nan 8.230 nan 0.000 0.425 59 K N 0.743 121.174 120.400 0.053 0.000 2.318 59 K HA 0.358 4.677 4.320 -0.000 0.000 0.249 59 K C -1.185 175.442 176.600 0.045 0.000 0.942 59 K CA -0.935 55.397 56.287 0.074 0.000 0.808 59 K CB 2.129 34.670 32.500 0.069 0.000 1.189 59 K HN 0.621 nan 8.250 nan 0.000 0.428 60 D N 1.049 121.477 120.400 0.047 0.000 2.440 60 D HA -0.011 4.628 4.640 -0.000 0.000 0.269 60 D C 0.876 177.197 176.300 0.035 0.000 1.249 60 D CA -0.265 53.760 54.000 0.040 0.000 1.055 60 D CB 0.572 41.398 40.800 0.043 0.000 1.104 60 D HN 0.463 nan 8.370 nan 0.000 0.561 61 K N -0.538 119.883 120.400 0.035 0.000 2.173 61 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 61 K C 0.671 177.285 176.600 0.023 0.000 1.046 61 K CA 1.526 57.831 56.287 0.029 0.000 0.929 61 K CB -0.297 32.222 32.500 0.032 0.000 0.720 61 K HN 0.456 nan 8.250 nan 0.000 0.453 62 N N -0.021 118.693 118.700 0.024 0.000 2.235 62 N HA 0.006 4.746 4.740 -0.000 0.000 0.209 62 N C -0.718 174.801 175.510 0.015 0.000 1.122 62 N CA -0.010 53.050 53.050 0.017 0.000 0.845 62 N CB 0.778 39.275 38.487 0.015 0.000 1.004 62 N HN 0.118 nan 8.380 nan 0.000 0.499 63 E N 0.025 120.237 120.200 0.020 0.000 3.927 63 E HA -0.218 4.132 4.350 -0.000 0.000 0.330 63 E C -0.301 176.311 176.600 0.019 0.000 0.751 63 E CA 0.705 57.115 56.400 0.018 0.000 1.254 63 E CB -1.095 28.609 29.700 0.007 0.000 1.643 63 E HN 0.356 nan 8.360 nan 0.000 0.430 64 K N 1.330 121.747 120.400 0.028 0.000 2.339 64 K HA 0.135 4.455 4.320 -0.000 0.000 0.286 64 K C -0.343 176.305 176.600 0.080 0.000 1.050 64 K CA -0.141 56.170 56.287 0.040 0.000 0.956 64 K CB 0.481 33.004 32.500 0.039 0.000 0.990 64 K HN 0.063 nan 8.250 nan 0.000 0.475 65 E N 3.866 124.123 120.200 0.096 0.000 2.384 65 E HA 0.033 4.383 4.350 -0.000 0.000 0.266 65 E C -0.362 176.394 176.600 0.261 0.000 1.012 65 E CA 0.091 56.588 56.400 0.162 0.000 0.901 65 E CB 0.804 30.470 29.700 -0.057 0.000 0.967 65 E HN 0.452 nan 8.360 nan 0.000 0.435 66 I N 3.725 124.418 120.570 0.205 0.000 2.321 66 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 66 I C -0.564 175.531 176.117 -0.036 0.000 0.998 66 I CA -0.434 60.928 61.300 0.105 0.000 1.227 66 I CB 0.398 38.389 38.000 -0.016 0.000 1.368 66 I HN 0.413 nan 8.210 nan 0.000 0.466 67 Y N 3.787 124.110 120.300 0.039 0.000 2.457 67 Y HA 0.258 4.808 4.550 0.000 0.000 0.333 67 Y C 0.644 176.520 175.900 -0.040 0.000 1.119 67 Y CA -0.816 57.278 58.100 -0.010 0.000 1.143 67 Y CB 1.102 39.611 38.460 0.082 0.000 1.230 67 Y HN 0.490 nan 8.280 nan 0.000 0.469 68 E N 1.019 121.275 120.200 0.093 0.000 2.708 68 E HA 0.056 4.406 4.350 -0.000 0.000 0.260 68 E C 0.923 177.659 176.600 0.227 0.000 0.937 68 E CA 1.490 58.020 56.400 0.216 0.000 0.953 68 E CB -0.048 29.861 29.700 0.349 0.000 0.915 68 E HN 0.939 nan 8.360 nan 0.000 0.487 69 G N 3.861 112.760 108.800 0.166 0.000 2.195 69 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 69 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 69 G C -0.079 174.854 174.900 0.055 0.000 0.984 69 G CA 0.131 45.292 45.100 0.101 0.000 0.633 69 G HN 0.653 nan 8.290 nan 0.000 0.525 70 D N 0.258 120.713 120.400 0.092 0.000 2.400 70 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 70 D C 0.802 177.118 176.300 0.027 0.000 1.157 70 D CA 0.372 54.414 54.000 0.069 0.000 0.889 70 D CB 0.775 41.639 40.800 0.106 0.000 1.199 70 D HN 0.335 nan 8.370 nan 0.000 0.436 71 I N 2.748 123.328 120.570 0.016 0.000 2.362 71 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 71 I C 0.213 176.349 176.117 0.031 0.000 0.994 71 I CA -0.708 60.596 61.300 0.008 0.000 1.158 71 I CB 1.052 39.040 38.000 -0.021 0.000 1.315 71 I HN 0.198 nan 8.210 nan 0.000 0.451 72 I N 4.081 124.684 120.570 0.055 0.000 2.797 72 I HA 0.669 4.839 4.170 -0.000 0.000 0.307 72 I C -0.923 175.286 176.117 0.154 0.000 1.033 72 I CA -0.804 60.540 61.300 0.074 0.000 1.071 72 I CB 2.104 40.117 38.000 0.021 0.000 1.255 72 I HN 0.523 nan 8.210 nan 0.000 0.445 73 K N 2.724 123.208 120.400 0.141 0.000 2.340 73 K HA 0.533 4.853 4.320 -0.000 0.000 0.244 73 K C -1.189 175.528 176.600 0.196 0.000 0.973 73 K CA -1.026 55.370 56.287 0.183 0.000 0.828 73 K CB 2.266 34.827 32.500 0.102 0.000 1.226 73 K HN 0.608 nan 8.250 nan 0.000 0.437 74 K N 1.198 121.747 120.400 0.249 0.000 2.264 74 K HA 0.147 4.467 4.320 -0.000 0.000 0.277 74 K C -0.689 175.989 176.600 0.130 0.000 1.067 74 K CA -0.357 56.052 56.287 0.203 0.000 0.900 74 K CB 0.900 33.550 32.500 0.250 0.000 1.124 74 K HN 0.647 nan 8.250 nan 0.000 0.469 75 S N 3.511 119.267 115.700 0.093 0.000 3.902 75 S HA -0.039 4.431 4.470 -0.000 0.000 0.176 75 S C 0.596 175.227 174.600 0.052 0.000 1.153 75 S CA 0.119 58.357 58.200 0.064 0.000 0.954 75 S CB -0.739 62.492 63.200 0.050 0.000 1.530 75 S HN 0.702 nan 8.310 nan 0.000 0.445 76 N N 0.971 119.706 118.700 0.058 0.000 2.317 76 N HA 0.100 4.840 4.740 -0.000 0.000 0.199 76 N C 1.087 176.620 175.510 0.039 0.000 1.145 76 N CA -0.084 52.996 53.050 0.050 0.000 0.882 76 N CB 0.210 38.739 38.487 0.070 0.000 1.113 76 N HN 0.460 nan 8.380 nan 0.000 0.486 77 R N 0.872 121.395 120.500 0.039 0.000 3.804 77 R HA -0.147 4.193 4.340 -0.000 0.000 0.459 77 R C -0.818 175.502 176.300 0.033 0.000 1.009 77 R CA 0.818 56.936 56.100 0.031 0.000 1.210 77 R CB -2.276 28.038 30.300 0.022 0.000 1.860 77 R HN 0.239 nan 8.270 nan 0.000 0.526 78 S N -0.967 114.762 115.700 0.048 0.000 2.601 78 S HA 0.391 4.861 4.470 -0.000 0.000 0.271 78 S C 0.891 175.516 174.600 0.041 0.000 1.305 78 S CA -0.025 58.206 58.200 0.051 0.000 1.022 78 S CB 1.958 65.206 63.200 0.080 0.000 0.940 78 S HN 0.253 nan 8.310 nan 0.000 0.525 79 S N 1.996 117.709 115.700 0.022 0.000 2.607 79 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 79 S C 0.120 174.699 174.600 -0.036 0.000 0.969 79 S CA -0.053 58.145 58.200 -0.003 0.000 0.927 79 S CB -0.690 62.504 63.200 -0.010 0.000 0.772 79 S HN 0.789 nan 8.310 nan 0.000 0.533 80 N N 0.980 119.656 118.700 -0.041 0.000 2.515 80 N HA 0.568 5.308 4.740 -0.000 0.000 0.279 80 N C -0.892 174.460 175.510 -0.262 0.000 1.164 80 N CA -0.233 52.698 53.050 -0.198 0.000 0.982 80 N CB 0.818 39.131 38.487 -0.291 0.000 1.170 80 N HN 0.088 nan 8.380 nan 0.000 0.474 81 L N 1.362 122.320 121.223 -0.442 0.000 2.381 81 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 81 L C -1.267 175.248 176.870 -0.592 0.000 0.997 81 L CA -0.859 53.778 54.840 -0.338 0.000 0.818 81 L CB 1.186 43.147 42.059 -0.164 0.000 1.310 81 L HN 0.522 nan 8.230 nan 0.000 0.416 82 Y N 0.024 120.289 120.300 -0.057 0.000 2.536 82 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 82 Y C -0.207 175.635 175.900 -0.096 0.000 1.000 82 Y CA -0.773 57.270 58.100 -0.095 0.000 1.051 82 Y CB 2.061 40.404 38.460 -0.194 0.000 1.259 82 Y HN 0.448 nan 8.280 nan 0.000 0.468 83 E N 2.671 122.913 120.200 0.070 0.000 2.179 83 E HA 0.392 4.742 4.350 -0.000 0.000 0.275 83 E C -1.128 175.489 176.600 0.027 0.000 0.945 83 E CA -0.764 55.651 56.400 0.024 0.000 0.792 83 E CB 0.906 30.604 29.700 -0.003 0.000 1.125 83 E HN 0.481 nan 8.360 nan 0.000 0.397 84 I N 5.910 126.497 120.570 0.029 0.000 2.379 84 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 84 I C 0.380 176.578 176.117 0.136 0.000 1.063 84 I CA 0.071 61.406 61.300 0.057 0.000 1.351 84 I CB -0.223 37.799 38.000 0.037 0.000 1.410 84 I HN 0.584 nan 8.210 nan 0.000 0.505 85 I N 6.509 127.176 120.570 0.162 0.000 2.740 85 I HA 0.313 4.483 4.170 -0.000 0.000 0.303 85 I C -1.110 175.169 176.117 0.270 0.000 1.044 85 I CA -0.974 60.440 61.300 0.190 0.000 1.064 85 I CB 2.881 40.936 38.000 0.091 0.000 1.249 85 I HN 0.408 nan 8.210 nan 0.000 0.433 86 Y N 5.355 125.720 120.300 0.108 0.000 2.328 86 Y HA 0.341 4.890 4.550 -0.002 0.000 0.337 86 Y C -0.388 175.441 175.900 -0.119 0.000 1.008 86 Y CA -0.236 57.755 58.100 -0.181 0.000 1.129 86 Y CB 1.010 39.223 38.460 -0.411 0.000 1.185 86 Y HN 0.452 nan 8.280 nan 0.000 0.476 87 Q N 5.193 124.593 119.800 -0.667 0.000 2.400 87 Q HA 0.174 4.514 4.340 -0.000 0.000 0.255 87 Q C 0.001 175.653 176.000 -0.580 0.000 1.008 87 Q CA -0.613 54.930 55.803 -0.434 0.000 0.841 87 Q CB 0.972 29.544 28.738 -0.277 0.000 1.220 87 Q HN 0.838 nan 8.270 nan 0.000 0.474 88 D N 0.976 121.221 120.400 -0.259 0.000 2.158 88 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 88 D C 1.638 177.856 176.300 -0.136 0.000 0.995 88 D CA 1.938 55.880 54.000 -0.097 0.000 0.846 88 D CB 0.203 41.041 40.800 0.063 0.000 0.941 88 D HN 0.615 nan 8.370 nan 0.000 0.456 89 S N 0.029 115.652 115.700 -0.129 0.000 2.522 89 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 89 S C 1.801 176.338 174.600 -0.105 0.000 0.986 89 S CA 0.204 58.352 58.200 -0.085 0.000 0.929 89 S CB -0.436 62.727 63.200 -0.061 0.000 0.769 89 S HN 0.528 nan 8.310 nan 0.000 0.529 90 I N -3.002 117.465 120.570 -0.172 0.000 4.009 90 I HA 0.659 4.829 4.170 -0.000 0.000 0.331 90 I C 0.768 176.758 176.117 -0.212 0.000 1.462 90 I CA -0.286 60.919 61.300 -0.158 0.000 1.117 90 I CB -0.199 37.714 38.000 -0.145 0.000 1.091 90 I HN 0.184 nan 8.210 nan 0.000 0.410 91 A N 0.772 123.428 122.820 -0.273 0.000 2.596 91 A HA -0.214 4.106 4.320 -0.000 0.000 0.300 91 A C 0.130 177.553 177.584 -0.268 0.000 1.495 91 A CA 0.984 52.895 52.037 -0.211 0.000 0.769 91 A CB -2.470 16.516 19.000 -0.023 0.000 1.047 91 A HN 0.693 nan 8.150 nan 0.000 0.436 92 C N -1.494 117.414 119.300 -0.654 0.000 2.985 92 C HA 0.664 5.124 4.460 -0.000 0.000 0.314 92 C C -0.075 174.549 174.990 -0.610 0.000 1.215 92 C CA -1.078 57.717 59.018 -0.372 0.000 1.414 92 C CB 1.274 28.896 27.740 -0.198 0.000 1.842 92 C HN 0.584 nan 8.230 nan 0.000 0.477 93 F N 2.592 122.541 119.950 -0.002 0.000 2.399 93 F HA 0.637 5.165 4.527 0.000 0.000 0.342 93 F C 0.891 176.662 175.800 -0.049 0.000 1.106 93 F CA 0.033 58.045 58.000 0.020 0.000 1.196 93 F CB 0.694 39.735 39.000 0.067 0.000 1.163 93 F HN 0.607 nan 8.300 nan 0.000 0.547 94 R N 0.648 121.219 120.500 0.119 0.000 2.781 94 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 94 R C -2.028 174.270 176.300 -0.002 0.000 1.025 94 R CA -0.914 55.209 56.100 0.038 0.000 0.914 94 R CB 0.765 31.067 30.300 0.004 0.000 1.236 94 R HN 0.567 nan 8.270 nan 0.000 0.465 95 C N 1.286 120.533 119.300 -0.090 0.000 2.435 95 C HA 0.431 4.891 4.460 -0.000 0.000 0.375 95 C C -0.155 174.850 174.990 0.025 0.000 1.281 95 C CA -0.256 58.675 59.018 -0.145 0.000 1.963 95 C CB 0.276 27.694 27.740 -0.538 0.000 2.490 95 C HN 0.692 nan 8.230 nan 0.000 0.557 96 K N 3.035 123.477 120.400 0.070 0.000 2.274 96 K HA 0.482 4.802 4.320 -0.000 0.000 0.262 96 K C -0.752 175.919 176.600 0.118 0.000 0.961 96 K CA -0.397 55.941 56.287 0.086 0.000 0.833 96 K CB 1.094 33.619 32.500 0.042 0.000 1.102 96 K HN 0.535 nan 8.250 nan 0.000 0.436 97 V N 6.660 126.647 119.914 0.121 0.000 2.540 97 V HA -0.055 4.065 4.120 -0.000 0.000 0.297 97 V C 1.479 177.523 176.094 -0.084 0.000 1.024 97 V CA 0.608 62.896 62.300 -0.021 0.000 1.105 97 V CB 0.615 32.426 31.823 -0.020 0.000 0.938 97 V HN 0.877 nan 8.190 nan 0.000 0.482 98 I N 3.344 123.813 120.570 -0.169 0.000 2.927 98 I HA 0.182 4.352 4.170 -0.000 0.000 0.268 98 I C 0.985 177.021 176.117 -0.135 0.000 1.153 98 I CA 0.550 61.773 61.300 -0.128 0.000 1.459 98 I CB 0.411 38.334 38.000 -0.128 0.000 1.149 98 I HN 0.629 nan 8.210 nan 0.000 0.443 99 K N -0.438 119.845 120.400 -0.196 0.000 2.570 99 K HA 0.361 4.681 4.320 -0.000 0.000 0.256 99 K C -0.534 175.951 176.600 -0.192 0.000 0.939 99 K CA -0.181 56.014 56.287 -0.153 0.000 0.833 99 K CB 1.861 34.286 32.500 -0.124 0.000 1.318 99 K HN 0.016 nan 8.250 nan 0.000 0.433 100 G N 1.919 110.645 108.800 -0.123 0.000 2.682 100 G HA2 0.066 4.026 3.960 -0.000 0.000 0.200 100 G HA3 0.066 4.026 3.960 -0.000 0.000 0.200 100 G C -0.539 174.330 174.900 -0.052 0.000 1.179 100 G CA -0.130 44.925 45.100 -0.075 0.000 0.718 100 G HN 0.611 nan 8.290 nan 0.000 0.685 101 D N 1.587 121.967 120.400 -0.035 0.000 2.455 101 D HA 0.114 4.754 4.640 -0.000 0.000 0.265 101 D C 1.001 177.307 176.300 0.011 0.000 1.284 101 D CA 0.095 54.092 54.000 -0.007 0.000 0.944 101 D CB 0.689 41.492 40.800 0.006 0.000 1.121 101 D HN 0.265 nan 8.370 nan 0.000 0.525 102 I N 1.261 121.842 120.570 0.019 0.000 3.684 102 I HA -0.011 4.159 4.170 -0.000 0.000 0.308 102 I C 1.476 177.639 176.117 0.076 0.000 1.263 102 I CA 0.096 61.419 61.300 0.038 0.000 1.174 102 I CB -0.508 37.506 38.000 0.023 0.000 1.021 102 I HN 0.157 nan 8.210 nan 0.000 0.451 103 K N -0.434 120.019 120.400 0.087 0.000 2.128 103 K HA 0.216 4.536 4.320 -0.000 0.000 0.202 103 K C 1.365 178.024 176.600 0.100 0.000 1.050 103 K CA 0.303 56.637 56.287 0.078 0.000 0.966 103 K CB -0.391 32.143 32.500 0.056 0.000 0.759 103 K HN 0.195 nan 8.250 nan 0.000 0.454 104 S N 0.327 116.125 115.700 0.163 0.000 2.401 104 S HA 0.250 4.720 4.470 -0.000 0.000 0.249 104 S C -0.502 174.245 174.600 0.246 0.000 1.237 104 S CA -0.617 57.684 58.200 0.168 0.000 1.000 104 S CB 0.074 63.389 63.200 0.191 0.000 1.013 104 S HN 0.290 nan 8.310 nan 0.000 0.494 105 F N 2.206 122.186 119.950 0.049 0.000 2.449 105 F HA 0.489 5.016 4.527 -0.001 0.000 0.342 105 F C -2.248 173.501 175.800 -0.086 0.000 1.127 105 F CA -2.334 55.603 58.000 -0.104 0.000 0.975 105 F CB 0.628 39.360 39.000 -0.447 0.000 1.146 105 F HN 0.322 nan 8.300 nan 0.000 0.444 106 P HA -0.186 nan 4.420 nan 0.000 0.278 106 P C -0.380 176.971 177.300 0.086 0.000 1.369 106 P CA -0.239 62.794 63.100 -0.110 0.000 0.994 106 P CB 0.267 31.786 31.700 -0.302 0.000 0.984 107 C N -0.522 118.804 119.300 0.043 0.000 2.550 107 C HA -0.017 4.443 4.460 -0.000 0.000 0.406 107 C C 0.987 176.097 174.990 0.200 0.000 1.366 107 C CA -0.037 59.036 59.018 0.092 0.000 1.712 107 C CB -1.504 26.258 27.740 0.037 0.000 2.613 107 C HN 0.366 nan 8.230 nan 0.000 0.608 108 L N 5.694 127.030 121.223 0.188 0.000 2.342 108 L HA 0.347 4.687 4.340 -0.000 0.000 0.285 108 L C 0.007 176.941 176.870 0.107 0.000 1.095 108 L CA 0.753 55.702 54.840 0.182 0.000 0.843 108 L CB -0.621 41.483 42.059 0.075 0.000 1.201 108 L HN 0.953 nan 8.230 nan 0.000 0.445 109 N N 2.720 121.482 118.700 0.104 0.000 3.039 109 N HA 0.211 4.951 4.740 -0.000 0.000 0.257 109 N C 0.471 176.002 175.510 0.036 0.000 1.497 109 N CA -0.632 52.447 53.050 0.048 0.000 0.861 109 N CB 0.196 38.702 38.487 0.030 0.000 1.479 109 N HN 0.335 nan 8.380 nan 0.000 0.547 110 I N -0.221 120.358 120.570 0.014 0.000 2.264 110 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 110 I C 1.888 178.013 176.117 0.013 0.000 1.111 110 I CA 2.076 63.381 61.300 0.010 0.000 1.382 110 I CB -0.534 37.467 38.000 0.002 0.000 1.060 110 I HN 0.801 nan 8.210 nan 0.000 0.418 111 G N -0.321 108.482 108.800 0.005 0.000 2.453 111 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.215 111 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.215 111 G C 1.600 176.497 174.900 -0.005 0.000 1.201 111 G CA 1.432 46.529 45.100 -0.006 0.000 0.784 111 G HN 0.481 nan 8.290 nan 0.000 0.545 112 T N -0.635 113.919 114.554 -0.000 0.000 3.007 112 T HA -0.028 4.322 4.350 -0.000 0.000 0.270 112 T C 2.110 176.893 174.700 0.138 0.000 1.107 112 T CA 1.563 63.653 62.100 -0.017 0.000 1.118 112 T CB -0.136 68.676 68.868 -0.093 0.000 0.889 112 T HN 0.614 nan 8.240 nan 0.000 0.506 113 V N -0.037 119.954 119.914 0.129 0.000 3.647 113 V HA 0.318 4.438 4.120 -0.000 0.000 0.279 113 V C 2.406 178.540 176.094 0.068 0.000 1.314 113 V CA 0.101 62.474 62.300 0.121 0.000 1.125 113 V CB -0.750 31.117 31.823 0.073 0.000 0.907 113 V HN 0.537 nan 8.190 nan 0.000 0.434 114 R N 0.758 121.286 120.500 0.045 0.000 2.159 114 R HA -0.044 4.295 4.340 -0.000 0.000 0.237 114 R C 0.988 177.308 176.300 0.033 0.000 1.131 114 R CA 1.941 58.059 56.100 0.029 0.000 0.982 114 R CB -0.550 29.759 30.300 0.015 0.000 0.868 114 R HN 0.528 nan 8.270 nan 0.000 0.453 115 N N 0.707 119.432 118.700 0.042 0.000 2.338 115 N HA 0.102 4.842 4.740 -0.000 0.000 0.251 115 N C -0.439 175.113 175.510 0.070 0.000 1.199 115 N CA 0.032 53.109 53.050 0.045 0.000 0.879 115 N CB 1.049 39.555 38.487 0.031 0.000 1.159 115 N HN 0.348 nan 8.380 nan 0.000 0.514 116 C N -0.673 118.676 119.300 0.081 0.000 2.401 116 C HA 0.685 5.145 4.460 -0.000 0.000 0.356 116 C C 0.092 175.120 174.990 0.062 0.000 1.192 116 C CA -0.641 58.430 59.018 0.089 0.000 2.028 116 C CB 1.761 29.558 27.740 0.094 0.000 2.344 116 C HN 0.279 nan 8.230 nan 0.000 0.525 117 E N 0.956 121.193 120.200 0.062 0.000 2.275 117 E HA 0.523 4.873 4.350 -0.000 0.000 0.270 117 E C -1.244 175.385 176.600 0.048 0.000 0.882 117 E CA -0.534 55.896 56.400 0.049 0.000 0.758 117 E CB 2.228 31.955 29.700 0.046 0.000 1.195 117 E HN 0.721 nan 8.360 nan 0.000 0.419 118 V N 5.783 125.724 119.914 0.046 0.000 2.529 118 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 118 V C 0.747 176.864 176.094 0.039 0.000 1.028 118 V CA 0.260 62.589 62.300 0.048 0.000 1.074 118 V CB 0.822 32.685 31.823 0.067 0.000 0.958 118 V HN 0.751 nan 8.190 nan 0.000 0.481 119 I N 2.976 123.566 120.570 0.033 0.000 4.288 119 I HA 0.462 4.632 4.170 -0.000 0.000 0.331 119 I C 0.950 177.076 176.117 0.014 0.000 1.322 119 I CA 0.828 62.142 61.300 0.023 0.000 1.149 119 I CB 0.071 38.086 38.000 0.024 0.000 1.112 119 I HN 0.847 nan 8.210 nan 0.000 0.403 120 G N 1.292 110.101 108.800 0.016 0.000 2.343 120 G HA2 0.225 4.185 3.960 -0.000 0.000 0.289 120 G HA3 0.225 4.185 3.960 -0.000 0.000 0.289 120 G C -1.628 173.270 174.900 -0.002 0.000 1.295 120 G CA -0.425 44.677 45.100 0.003 0.000 0.869 120 G HN 0.298 nan 8.290 nan 0.000 0.522 121 N N -2.134 116.545 118.700 -0.036 0.000 2.853 121 N HA 0.530 5.270 4.740 -0.000 0.000 0.258 121 N C 1.077 176.483 175.510 -0.172 0.000 1.444 121 N CA -0.448 52.565 53.050 -0.062 0.000 0.837 121 N CB 1.267 39.748 38.487 -0.009 0.000 1.489 121 N HN 1.077 nan 8.380 nan 0.000 0.529 122 I N -3.771 116.634 120.570 -0.274 0.000 3.001 122 I HA 0.008 4.178 4.170 -0.000 0.000 0.268 122 I C 0.276 175.952 176.117 -0.734 0.000 1.267 122 I CA 0.927 61.956 61.300 -0.453 0.000 1.472 122 I CB -0.348 37.361 38.000 -0.486 0.000 1.089 122 I HN 0.420 nan 8.210 nan 0.000 0.468 123 Y N 1.558 121.570 120.300 -0.480 0.000 2.353 123 Y HA 0.169 4.718 4.550 -0.001 0.000 0.294 123 Y C 2.359 177.780 175.900 -0.797 0.000 1.135 123 Y CA 0.691 58.235 58.100 -0.927 0.000 1.176 123 Y CB -0.175 37.192 38.460 -1.822 0.000 1.124 123 Y HN 0.098 nan 8.280 nan 0.000 0.537 124 E N 0.021 119.999 120.200 -0.370 0.000 2.435 124 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 124 E C -0.324 176.228 176.600 -0.079 0.000 1.029 124 E CA 0.364 56.673 56.400 -0.152 0.000 0.865 124 E CB -0.123 29.582 29.700 0.007 0.000 0.833 124 E HN 0.457 nan 8.360 nan 0.000 0.510 125 N N 0.821 119.449 118.700 -0.120 0.000 2.757 125 N HA 0.072 4.812 4.740 -0.000 0.000 0.296 125 N C -2.189 173.262 175.510 -0.098 0.000 1.874 125 N CA -0.971 52.031 53.050 -0.079 0.000 0.885 125 N CB 1.146 39.597 38.487 -0.059 0.000 1.242 125 N HN -0.014 nan 8.380 nan 0.000 0.488 126 P HA -0.162 nan 4.420 nan 0.000 0.220 126 P C 0.388 177.652 177.300 -0.061 0.000 1.148 126 P CA 1.280 64.328 63.100 -0.086 0.000 0.803 126 P CB 0.394 32.060 31.700 -0.056 0.000 0.782 127 E N 0.220 120.394 120.200 -0.043 0.000 2.333 127 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 127 E C 1.934 178.510 176.600 -0.040 0.000 1.007 127 E CA 0.717 57.097 56.400 -0.033 0.000 0.845 127 E CB -1.294 28.394 29.700 -0.020 0.000 0.766 127 E HN 0.326 nan 8.360 nan 0.000 0.507 128 L N 0.065 121.258 121.223 -0.051 0.000 2.509 128 L HA 0.167 4.507 4.340 -0.000 0.000 0.222 128 L C 0.702 177.531 176.870 -0.067 0.000 1.123 128 L CA -0.110 54.697 54.840 -0.055 0.000 0.856 128 L CB -0.134 41.892 42.059 -0.055 0.000 0.985 128 L HN 0.115 nan 8.230 nan 0.000 0.456 129 L N 0.741 121.919 121.223 -0.074 0.000 2.439 129 L HA 0.152 4.492 4.340 -0.000 0.000 0.261 129 L C 0.651 177.482 176.870 -0.065 0.000 1.153 129 L CA -0.279 54.512 54.840 -0.082 0.000 0.808 129 L CB 0.908 42.908 42.059 -0.099 0.000 1.126 129 L HN 0.235 nan 8.230 nan 0.000 0.460 130 E N 0.000 120.161 120.200 -0.065 0.000 2.725 130 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 130 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 130 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440