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 3ees_1_A DATA FIRST_RESID 20 DATA SEQUENCE HWIPVVAGFL RKDGKILVGQ RPENNSLAGQ WEFPGGKIEN GETPEEALAR DATA SEQUENCE ELNEELGIEA EVGELKLACT HSYGDVGILI LFYEILYWKG EPRAKHHMML DATA SEQUENCE EWIHPEELKH RNIPEANRKI LHKIYKALGL E 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.200 175.328 -0.213 0.000 0.993 20 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 20 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 21 W N 1.798 123.164 121.300 0.110 0.000 2.666 21 W HA 0.640 5.450 4.660 0.249 0.000 0.334 21 W C -0.264 176.281 176.519 0.045 0.000 1.051 21 W CA -0.563 56.812 57.345 0.050 0.000 1.224 21 W CB 1.394 30.859 29.460 0.009 0.000 1.405 21 W HN 0.278 nan 8.180 nan 0.000 0.513 22 I N 4.824 125.562 120.570 0.281 0.000 2.420 22 I HA 0.257 4.577 4.170 0.250 0.000 0.282 22 I C -2.308 173.896 176.117 0.144 0.000 1.019 22 I CA -2.176 59.225 61.300 0.169 0.000 1.130 22 I CB 1.302 39.371 38.000 0.116 0.000 1.262 22 I HN -0.057 nan 8.210 nan 0.000 0.454 23 P HA 0.275 nan 4.420 nan 0.000 0.280 23 P C -0.760 176.547 177.300 0.012 0.000 1.244 23 P CA -0.216 62.909 63.100 0.041 0.000 0.784 23 P CB 1.304 33.015 31.700 0.018 0.000 0.913 24 V N 3.757 123.658 119.914 -0.022 0.000 2.925 24 V HA 0.502 4.772 4.120 0.250 0.000 0.311 24 V C -0.027 176.012 176.094 -0.092 0.000 1.104 24 V CA -0.813 61.461 62.300 -0.044 0.000 0.954 24 V CB 2.584 34.391 31.823 -0.027 0.000 1.022 24 V HN 0.402 nan 8.190 nan 0.000 0.427 25 V N 0.865 120.729 119.914 -0.083 0.000 2.715 25 V HA 1.073 5.343 4.120 0.250 0.000 0.310 25 V C -0.194 175.827 176.094 -0.121 0.000 1.054 25 V CA -0.692 61.556 62.300 -0.087 0.000 0.928 25 V CB 1.516 33.321 31.823 -0.031 0.000 1.007 25 V HN 1.316 nan 8.190 nan 0.000 0.437 26 A N 2.146 124.858 122.820 -0.179 0.000 2.515 26 A HA 0.981 5.451 4.320 0.250 0.000 0.298 26 A C -0.124 177.389 177.584 -0.119 0.000 1.059 26 A CA -0.179 51.785 52.037 -0.122 0.000 0.698 26 A CB 1.776 20.679 19.000 -0.162 0.000 1.289 26 A HN 1.869 nan 8.150 nan 0.000 0.404 27 G N 0.023 108.800 108.800 -0.040 0.000 2.416 27 G HA2 0.603 4.713 3.960 0.250 0.000 0.329 27 G HA3 0.603 4.713 3.960 0.250 0.000 0.329 27 G C -0.947 173.939 174.900 -0.023 0.000 1.173 27 G CA -0.532 44.525 45.100 -0.073 0.000 0.929 27 G HN 0.501 nan 8.290 nan 0.000 0.475 28 F N 2.253 122.181 119.950 -0.036 0.000 2.371 28 F HA 0.378 5.054 4.527 0.247 0.000 0.363 28 F C 0.405 176.216 175.800 0.017 0.000 1.122 28 F CA -0.837 57.104 58.000 -0.098 0.000 1.129 28 F CB 1.232 40.147 39.000 -0.142 0.000 1.173 28 F HN -0.097 nan 8.300 nan 0.000 0.489 29 L N 4.809 126.165 121.223 0.221 0.000 2.317 29 L HA 0.638 5.128 4.340 0.250 0.000 0.281 29 L C -0.153 176.996 176.870 0.464 0.000 1.024 29 L CA -0.981 54.001 54.840 0.236 0.000 0.810 29 L CB 1.644 43.630 42.059 -0.122 0.000 1.240 29 L HN 0.574 nan 8.230 nan 0.000 0.427 30 R N 2.295 123.124 120.500 0.548 0.000 2.778 30 R HA 0.552 5.042 4.340 0.250 0.000 0.277 30 R C -0.867 175.643 176.300 0.350 0.000 0.977 30 R CA -0.903 55.468 56.100 0.453 0.000 0.950 30 R CB 3.010 33.447 30.300 0.229 0.000 1.165 30 R HN 0.525 nan 8.270 nan 0.000 0.474 31 K N 2.083 122.529 120.400 0.078 0.000 2.668 31 K HA 0.087 4.557 4.320 0.250 0.000 0.246 31 K C -1.148 175.357 176.600 -0.159 0.000 0.976 31 K CA -0.262 55.849 56.287 -0.292 0.000 0.902 31 K CB 0.716 32.519 32.500 -1.160 0.000 1.172 31 K HN 0.555 nan 8.250 nan 0.000 0.452 32 D N 3.674 124.017 120.400 -0.094 0.000 2.689 32 D HA -0.217 4.573 4.640 0.250 0.000 0.237 32 D C 0.748 177.052 176.300 0.007 0.000 1.148 32 D CA 1.932 55.903 54.000 -0.048 0.000 0.656 32 D CB -1.011 39.748 40.800 -0.070 0.000 1.050 32 D HN 1.122 nan 8.370 nan 0.000 0.426 33 G N -0.725 108.093 108.800 0.031 0.000 2.383 33 G HA2 -0.365 3.745 3.960 0.250 0.000 0.229 33 G HA3 -0.365 3.745 3.960 0.250 0.000 0.229 33 G C 0.553 175.504 174.900 0.086 0.000 1.089 33 G CA 0.609 45.746 45.100 0.062 0.000 0.640 33 G HN 0.500 nan 8.290 nan 0.000 0.510 34 K N 0.294 120.737 120.400 0.073 0.000 2.234 34 K HA 0.601 5.071 4.320 0.250 0.000 0.251 34 K C -0.144 176.609 176.600 0.255 0.000 1.011 34 K CA 0.265 56.609 56.287 0.095 0.000 0.889 34 K CB 1.243 33.769 32.500 0.043 0.000 1.011 34 K HN 0.391 nan 8.250 nan 0.000 0.505 35 I N 0.992 121.727 120.570 0.275 0.000 2.730 35 I HA 0.186 4.506 4.170 0.250 0.000 0.298 35 I C -1.461 174.750 176.117 0.158 0.000 1.089 35 I CA -1.276 60.198 61.300 0.291 0.000 1.041 35 I CB 1.685 39.785 38.000 0.167 0.000 1.235 35 I HN 0.357 nan 8.210 nan 0.000 0.423 36 L N 8.149 129.319 121.223 -0.089 0.000 2.319 36 L HA 0.544 5.034 4.340 0.250 0.000 0.280 36 L C -0.710 176.061 176.870 -0.165 0.000 1.099 36 L CA 0.033 54.526 54.840 -0.578 0.000 0.828 36 L CB 1.098 42.551 42.059 -1.010 0.000 1.150 36 L HN 0.382 nan 8.230 nan 0.000 0.442 37 V N 2.071 121.866 119.914 -0.197 0.000 2.864 37 V HA 1.029 5.300 4.120 0.250 0.000 0.314 37 V C 0.070 176.142 176.094 -0.037 0.000 1.073 37 V CA -0.284 61.979 62.300 -0.062 0.000 0.956 37 V CB 1.318 33.144 31.823 0.004 0.000 1.023 37 V HN 0.872 nan 8.190 nan 0.000 0.435 38 G N 1.390 110.043 108.800 -0.244 0.000 2.495 38 G HA2 0.578 4.688 3.960 0.250 0.000 0.318 38 G HA3 0.578 4.688 3.960 0.250 0.000 0.318 38 G C -1.238 173.283 174.900 -0.632 0.000 1.257 38 G CA -0.730 43.940 45.100 -0.717 0.000 0.962 38 G HN 0.949 nan 8.290 nan 0.000 0.483 39 Q N 1.400 120.655 119.800 -0.908 0.000 2.303 39 Q HA 0.275 4.765 4.340 0.250 0.000 0.257 39 Q C 0.201 175.960 176.000 -0.402 0.000 0.941 39 Q CA -0.625 54.479 55.803 -1.165 0.000 0.931 39 Q CB 0.863 28.540 28.738 -1.767 0.000 1.215 39 Q HN 0.502 nan 8.270 nan 0.000 0.437 40 R N 4.940 125.287 120.500 -0.254 0.000 2.585 40 R HA 0.113 4.603 4.340 0.250 0.000 0.275 40 R C -2.043 174.111 176.300 -0.243 0.000 1.018 40 R CA -1.110 54.898 56.100 -0.154 0.000 1.072 40 R CB -0.206 30.031 30.300 -0.105 0.000 0.953 40 R HN 0.533 nan 8.270 nan 0.000 0.419 41 P HA -0.042 nan 4.420 nan 0.000 0.272 41 P C -0.553 176.639 177.300 -0.181 0.000 1.254 41 P CA -0.113 62.832 63.100 -0.257 0.000 0.795 41 P CB 0.489 31.988 31.700 -0.335 0.000 1.022 42 E N 0.644 120.759 120.200 -0.141 0.000 2.415 42 E HA -0.035 4.465 4.350 0.250 0.000 0.262 42 E C 0.499 177.043 176.600 -0.094 0.000 1.038 42 E CA 0.203 56.542 56.400 -0.102 0.000 0.921 42 E CB -0.379 29.273 29.700 -0.080 0.000 0.950 42 E HN 0.380 nan 8.360 nan 0.000 0.438 43 N N 1.489 120.143 118.700 -0.076 0.000 2.741 43 N HA -0.231 4.659 4.740 0.250 0.000 0.251 43 N C -0.629 174.839 175.510 -0.069 0.000 1.112 43 N CA 0.676 53.688 53.050 -0.064 0.000 0.750 43 N CB -1.235 37.219 38.487 -0.055 0.000 1.119 43 N HN 0.543 nan 8.380 nan 0.000 0.561 44 N N 0.540 119.191 118.700 -0.083 0.000 2.493 44 N HA 0.206 5.096 4.740 0.250 0.000 0.275 44 N C 1.062 176.532 175.510 -0.066 0.000 1.186 44 N CA 0.189 53.192 53.050 -0.078 0.000 0.978 44 N CB 0.895 39.318 38.487 -0.106 0.000 1.184 44 N HN 0.019 nan 8.380 nan 0.000 0.487 45 S N 1.978 117.644 115.700 -0.056 0.000 2.387 45 S HA -0.126 4.494 4.470 0.250 0.000 0.230 45 S C 1.259 175.820 174.600 -0.066 0.000 1.035 45 S CA 1.109 59.271 58.200 -0.064 0.000 1.014 45 S CB -0.112 63.048 63.200 -0.067 0.000 0.836 45 S HN 0.605 nan 8.310 nan 0.000 0.466 46 L N 1.212 122.399 121.223 -0.059 0.000 3.168 46 L HA 0.458 4.948 4.340 0.250 0.000 0.277 46 L C 0.274 177.098 176.870 -0.077 0.000 1.308 46 L CA -0.691 54.115 54.840 -0.057 0.000 0.976 46 L CB -0.057 41.979 42.059 -0.037 0.000 1.383 46 L HN 0.135 nan 8.230 nan 0.000 0.572 47 A N 0.335 123.104 122.820 -0.085 0.000 2.583 47 A HA 0.300 4.771 4.320 0.250 0.000 0.249 47 A C 1.541 179.054 177.584 -0.118 0.000 1.035 47 A CA 1.212 53.184 52.037 -0.107 0.000 0.777 47 A CB -0.335 18.611 19.000 -0.089 0.000 0.942 47 A HN 0.923 nan 8.150 nan 0.000 0.516 48 G N 1.618 110.310 108.800 -0.180 0.000 2.199 48 G HA2 -0.241 3.869 3.960 0.250 0.000 0.254 48 G HA3 -0.241 3.869 3.960 0.250 0.000 0.254 48 G C 0.210 174.957 174.900 -0.256 0.000 0.982 48 G CA 0.677 45.653 45.100 -0.208 0.000 0.632 48 G HN 0.994 nan 8.290 nan 0.000 0.529 49 Q N -1.084 118.591 119.800 -0.209 0.000 2.227 49 Q HA 0.554 5.044 4.340 0.250 0.000 0.245 49 Q C -0.631 175.227 176.000 -0.237 0.000 0.926 49 Q CA -0.741 54.988 55.803 -0.123 0.000 0.895 49 Q CB 0.972 29.696 28.738 -0.023 0.000 1.230 49 Q HN 0.375 nan 8.270 nan 0.000 0.450 50 W N 1.748 123.013 121.300 -0.058 0.000 2.433 50 W HA 0.313 4.967 4.660 -0.010 0.000 0.315 50 W C -0.030 176.390 176.519 -0.165 0.000 1.087 50 W CA -0.269 57.008 57.345 -0.113 0.000 1.205 50 W CB 1.050 30.434 29.460 -0.128 0.000 1.288 50 W HN 0.554 nan 8.180 nan 0.000 0.504 51 E N 1.057 121.258 120.200 0.003 0.000 2.429 51 E HA 0.595 5.095 4.350 0.250 0.000 0.276 51 E C -1.397 175.100 176.600 -0.171 0.000 0.953 51 E CA -1.110 55.229 56.400 -0.101 0.000 0.787 51 E CB 1.436 31.168 29.700 0.054 0.000 1.307 51 E HN 0.203 nan 8.360 nan 0.000 0.458 52 F N 1.455 121.517 119.950 0.187 0.000 2.429 52 F HA 0.294 4.982 4.527 0.267 0.000 0.348 52 F C -1.592 174.269 175.800 0.102 0.000 1.109 52 F CA -1.708 56.387 58.000 0.158 0.000 1.232 52 F CB 0.427 39.609 39.000 0.302 0.000 1.157 52 F HN 0.263 nan 8.300 nan 0.000 0.564 53 P HA 0.386 nan 4.420 nan 0.000 0.272 53 P C 0.001 177.378 177.300 0.129 0.000 1.223 53 P CA 0.066 63.275 63.100 0.181 0.000 0.784 53 P CB 1.352 33.110 31.700 0.097 0.000 0.923 54 G N -0.482 108.365 108.800 0.080 0.000 2.368 54 G HA2 0.526 4.636 3.960 0.250 0.000 0.269 54 G HA3 0.526 4.636 3.960 0.250 0.000 0.269 54 G C -0.899 173.983 174.900 -0.031 0.000 1.291 54 G CA 0.171 45.275 45.100 0.007 0.000 0.903 54 G HN 0.825 nan 8.290 nan 0.000 0.483 55 G N -1.255 107.519 108.800 -0.044 0.000 2.325 55 G HA2 0.527 4.637 3.960 0.250 0.000 0.295 55 G HA3 0.527 4.637 3.960 0.250 0.000 0.295 55 G C -1.410 173.464 174.900 -0.044 0.000 1.274 55 G CA -0.525 44.541 45.100 -0.057 0.000 0.857 55 G HN 0.603 nan 8.290 nan 0.000 0.499 56 K N -0.039 120.337 120.400 -0.040 0.000 2.237 56 K HA 0.457 4.927 4.320 0.250 0.000 0.270 56 K C 0.024 176.607 176.600 -0.029 0.000 1.015 56 K CA -0.222 56.051 56.287 -0.023 0.000 0.949 56 K CB 1.385 33.877 32.500 -0.014 0.000 0.976 56 K HN 0.317 nan 8.250 nan 0.000 0.472 57 I N 2.948 123.506 120.570 -0.020 0.000 2.471 57 I HA 0.014 4.334 4.170 0.250 0.000 0.286 57 I C 0.593 176.701 176.117 -0.015 0.000 1.079 57 I CA 0.054 61.341 61.300 -0.023 0.000 1.398 57 I CB 0.493 38.483 38.000 -0.017 0.000 1.403 57 I HN 0.470 nan 8.210 nan 0.000 0.530 58 E N 5.146 125.334 120.200 -0.020 0.000 2.283 58 E HA 0.230 4.730 4.350 0.250 0.000 0.267 58 E C -0.483 176.111 176.600 -0.010 0.000 1.045 58 E CA -0.751 55.640 56.400 -0.015 0.000 0.884 58 E CB 0.787 30.475 29.700 -0.020 0.000 1.106 58 E HN 0.523 nan 8.360 nan 0.000 0.408 59 N N 0.328 119.025 118.700 -0.005 0.000 2.292 59 N HA -0.032 4.858 4.740 0.250 0.000 0.258 59 N C 0.823 176.329 175.510 -0.007 0.000 1.261 59 N CA 0.890 53.939 53.050 -0.003 0.000 0.845 59 N CB 0.270 38.757 38.487 0.001 0.000 1.064 59 N HN 0.783 nan 8.380 nan 0.000 0.471 60 G N 1.320 110.115 108.800 -0.008 0.000 2.268 60 G HA2 -0.285 3.825 3.960 0.250 0.000 0.240 60 G HA3 -0.285 3.825 3.960 0.250 0.000 0.240 60 G C -0.074 174.817 174.900 -0.015 0.000 1.010 60 G CA -0.227 44.867 45.100 -0.010 0.000 0.618 60 G HN 0.610 nan 8.290 nan 0.000 0.516 61 E N 1.945 122.134 120.200 -0.019 0.000 2.331 61 E HA 0.452 4.952 4.350 0.250 0.000 0.272 61 E C 0.994 177.576 176.600 -0.030 0.000 1.036 61 E CA 0.269 56.653 56.400 -0.028 0.000 0.864 61 E CB 0.809 30.489 29.700 -0.034 0.000 1.035 61 E HN 0.453 nan 8.360 nan 0.000 0.408 62 T N -0.144 114.387 114.554 -0.038 0.000 2.860 62 T HA 0.100 4.600 4.350 0.250 0.000 0.299 62 T C -1.939 172.721 174.700 -0.067 0.000 1.045 62 T CA -1.599 60.476 62.100 -0.043 0.000 1.071 62 T CB 0.983 69.824 68.868 -0.046 0.000 0.985 62 T HN 0.116 nan 8.240 nan 0.000 0.537 63 P HA -0.042 nan 4.420 nan 0.000 0.216 63 P C 1.213 178.348 177.300 -0.275 0.000 1.150 63 P CA 0.980 64.022 63.100 -0.097 0.000 0.837 63 P CB 0.056 31.781 31.700 0.042 0.000 0.786 64 E N -0.278 119.720 120.200 -0.336 0.000 2.106 64 E HA -0.170 4.330 4.350 0.250 0.000 0.192 64 E C 1.943 178.414 176.600 -0.215 0.000 0.984 64 E CA 1.060 57.226 56.400 -0.390 0.000 0.806 64 E CB -0.592 28.935 29.700 -0.288 0.000 0.750 64 E HN 0.394 nan 8.360 nan 0.000 0.458 65 E N 0.276 120.393 120.200 -0.138 0.000 2.077 65 E HA -0.179 4.321 4.350 0.250 0.000 0.193 65 E C 2.054 178.601 176.600 -0.088 0.000 0.989 65 E CA 0.980 57.327 56.400 -0.089 0.000 0.800 65 E CB -0.146 29.518 29.700 -0.061 0.000 0.746 65 E HN 0.285 nan 8.360 nan 0.000 0.452 66 A N 1.008 123.769 122.820 -0.098 0.000 1.902 66 A HA -0.160 4.310 4.320 0.250 0.000 0.217 66 A C 2.127 179.654 177.584 -0.094 0.000 1.181 66 A CA 0.980 52.967 52.037 -0.083 0.000 0.623 66 A CB -0.465 18.491 19.000 -0.073 0.000 0.818 66 A HN 0.209 nan 8.150 nan 0.000 0.443 67 L N -0.314 120.828 121.223 -0.136 0.000 2.056 67 L HA 0.007 4.497 4.340 0.250 0.000 0.207 67 L C 2.688 179.501 176.870 -0.095 0.000 1.078 67 L CA 1.983 56.746 54.840 -0.129 0.000 0.749 67 L CB -0.895 41.042 42.059 -0.203 0.000 0.901 67 L HN 0.350 nan 8.230 nan 0.000 0.433 68 A N -0.301 122.463 122.820 -0.094 0.000 1.902 68 A HA -0.258 4.212 4.320 0.250 0.000 0.217 68 A C 2.534 180.097 177.584 -0.036 0.000 1.181 68 A CA 1.836 53.843 52.037 -0.050 0.000 0.623 68 A CB -0.655 18.321 19.000 -0.039 0.000 0.818 68 A HN 0.506 nan 8.150 nan 0.000 0.443 69 R N -0.383 120.090 120.500 -0.046 0.000 2.082 69 R HA -0.173 4.317 4.340 0.250 0.000 0.234 69 R C 1.979 178.252 176.300 -0.046 0.000 1.136 69 R CA 1.803 57.879 56.100 -0.039 0.000 0.935 69 R CB -0.348 29.927 30.300 -0.043 0.000 0.842 69 R HN 0.484 nan 8.270 nan 0.000 0.430 70 E N 0.575 120.740 120.200 -0.059 0.000 2.085 70 E HA -0.196 4.304 4.350 0.250 0.000 0.194 70 E C 2.043 178.610 176.600 -0.055 0.000 0.994 70 E CA 0.936 57.294 56.400 -0.070 0.000 0.801 70 E CB -0.172 29.482 29.700 -0.076 0.000 0.743 70 E HN 0.271 nan 8.360 nan 0.000 0.453 71 L N 1.995 123.192 121.223 -0.043 0.000 2.083 71 L HA -0.141 4.349 4.340 0.250 0.000 0.209 71 L C 2.104 178.960 176.870 -0.022 0.000 1.083 71 L CA 1.358 56.176 54.840 -0.037 0.000 0.752 71 L CB -1.266 40.765 42.059 -0.046 0.000 0.899 71 L HN 0.216 nan 8.230 nan 0.000 0.433 72 N N -0.035 118.658 118.700 -0.012 0.000 2.084 72 N HA -0.201 4.689 4.740 0.250 0.000 0.190 72 N C 1.653 177.161 175.510 -0.004 0.000 1.030 72 N CA 1.408 54.459 53.050 0.003 0.000 0.849 72 N CB 0.179 38.670 38.487 0.008 0.000 1.012 72 N HN 0.472 nan 8.380 nan 0.000 0.423 73 E N 0.282 120.468 120.200 -0.023 0.000 2.077 73 E HA -0.151 4.349 4.350 0.250 0.000 0.193 73 E C 1.735 178.316 176.600 -0.032 0.000 0.989 73 E CA 1.001 57.380 56.400 -0.034 0.000 0.800 73 E CB 0.017 29.679 29.700 -0.063 0.000 0.746 73 E HN 0.512 nan 8.360 nan 0.000 0.452 74 E N -0.106 120.071 120.200 -0.038 0.000 2.122 74 E HA -0.007 4.493 4.350 0.250 0.000 0.190 74 E C 1.805 178.442 176.600 0.060 0.000 0.977 74 E CA 0.573 56.971 56.400 -0.004 0.000 0.820 74 E CB 0.355 30.048 29.700 -0.013 0.000 0.770 74 E HN 0.208 nan 8.360 nan 0.000 0.462 75 L N -1.529 119.714 121.223 0.033 0.000 2.781 75 L HA 0.315 4.805 4.340 0.250 0.000 0.245 75 L C 1.236 178.128 176.870 0.036 0.000 1.118 75 L CA 0.274 55.131 54.840 0.030 0.000 0.918 75 L CB 0.809 42.851 42.059 -0.028 0.000 1.246 75 L HN 0.207 nan 8.230 nan 0.000 0.526 76 G N 2.284 111.105 108.800 0.035 0.000 2.153 76 G HA2 -0.292 3.818 3.960 0.250 0.000 0.252 76 G HA3 -0.292 3.818 3.960 0.250 0.000 0.252 76 G C 0.239 175.180 174.900 0.069 0.000 0.994 76 G CA 0.676 45.806 45.100 0.049 0.000 0.698 76 G HN 0.479 nan 8.290 nan 0.000 0.521 77 I N -3.603 117.004 120.570 0.062 0.000 2.607 77 I HA 0.852 5.172 4.170 0.250 0.000 0.305 77 I C -0.371 175.810 176.117 0.106 0.000 0.995 77 I CA -1.365 60.002 61.300 0.110 0.000 1.148 77 I CB 1.692 39.745 38.000 0.089 0.000 1.323 77 I HN -0.185 nan 8.210 nan 0.000 0.461 78 E N 4.233 124.524 120.200 0.152 0.000 2.055 78 E HA 0.543 5.043 4.350 0.250 0.000 0.274 78 E C -0.679 176.042 176.600 0.203 0.000 0.949 78 E CA -0.382 56.098 56.400 0.134 0.000 0.775 78 E CB 1.731 31.495 29.700 0.106 0.000 1.097 78 E HN 0.773 nan 8.360 nan 0.000 0.404 79 A N 3.728 126.651 122.820 0.171 0.000 2.325 79 A HA 0.456 4.926 4.320 0.250 0.000 0.333 79 A C -0.050 177.634 177.584 0.167 0.000 1.155 79 A CA -0.651 51.524 52.037 0.230 0.000 0.814 79 A CB 0.808 19.898 19.000 0.150 0.000 1.206 79 A HN 0.490 nan 8.150 nan 0.000 0.482 80 E N 0.910 121.240 120.200 0.216 0.000 2.227 80 E HA 0.400 4.900 4.350 0.250 0.000 0.282 80 E C -0.963 175.709 176.600 0.120 0.000 1.015 80 E CA -0.570 55.929 56.400 0.165 0.000 0.823 80 E CB 1.704 31.549 29.700 0.242 0.000 1.081 80 E HN 0.361 nan 8.360 nan 0.000 0.396 81 V N 3.391 123.330 119.914 0.042 0.000 2.461 81 V HA 0.259 4.529 4.120 0.250 0.000 0.275 81 V C 0.875 176.992 176.094 0.038 0.000 1.047 81 V CA -0.101 62.189 62.300 -0.016 0.000 0.955 81 V CB 1.108 32.815 31.823 -0.194 0.000 0.988 81 V HN 0.841 nan 8.190 nan 0.000 0.471 82 G N 3.926 112.778 108.800 0.087 0.000 2.714 82 G HA2 0.293 4.404 3.960 0.250 0.000 0.197 82 G HA3 0.293 4.404 3.960 0.250 0.000 0.197 82 G C -0.084 174.934 174.900 0.197 0.000 1.449 82 G CA -0.499 44.663 45.100 0.105 0.000 1.065 82 G HN 0.591 nan 8.290 nan 0.000 0.575 83 E N -0.010 120.277 120.200 0.146 0.000 2.373 83 E HA 0.106 4.606 4.350 0.250 0.000 0.267 83 E C -0.408 176.236 176.600 0.074 0.000 1.032 83 E CA -0.546 55.929 56.400 0.126 0.000 0.889 83 E CB 1.908 31.646 29.700 0.062 0.000 0.984 83 E HN 0.191 nan 8.360 nan 0.000 0.425 84 L N 3.904 125.095 121.223 -0.053 0.000 2.477 84 L HA -0.039 4.451 4.340 0.250 0.000 0.272 84 L C 0.891 177.620 176.870 -0.234 0.000 1.157 84 L CA 0.631 55.198 54.840 -0.455 0.000 0.889 84 L CB 0.279 42.098 42.059 -0.400 0.000 1.158 84 L HN 0.314 nan 8.230 nan 0.000 0.473 85 K N 4.674 124.933 120.400 -0.235 0.000 2.350 85 K HA 0.361 4.832 4.320 0.250 0.000 0.196 85 K C -0.493 176.081 176.600 -0.044 0.000 1.084 85 K CA 0.178 56.426 56.287 -0.065 0.000 0.967 85 K CB 0.262 32.803 32.500 0.068 0.000 0.950 85 K HN 0.530 nan 8.250 nan 0.000 0.512 86 L N -0.871 120.321 121.223 -0.052 0.000 2.612 86 L HA 0.563 5.053 4.340 0.250 0.000 0.256 86 L C -2.222 174.713 176.870 0.108 0.000 0.949 86 L CA -0.606 54.255 54.840 0.036 0.000 0.867 86 L CB 2.004 44.084 42.059 0.035 0.000 1.417 86 L HN 0.013 nan 8.230 nan 0.000 0.414 87 A N 2.763 125.633 122.820 0.084 0.000 2.374 87 A HA 0.860 5.330 4.320 0.250 0.000 0.305 87 A C -1.199 176.453 177.584 0.113 0.000 1.053 87 A CA -0.410 51.672 52.037 0.074 0.000 0.726 87 A CB 1.289 20.276 19.000 -0.023 0.000 1.229 87 A HN 0.752 nan 8.150 nan 0.000 0.431 88 C N 1.089 120.485 119.300 0.160 0.000 2.802 88 C HA 0.917 5.527 4.460 0.250 0.000 0.307 88 C C 0.502 175.537 174.990 0.074 0.000 1.222 88 C CA -0.280 58.832 59.018 0.157 0.000 1.580 88 C CB 1.949 29.869 27.740 0.300 0.000 2.119 88 C HN 1.006 nan 8.230 nan 0.000 0.479 89 T N -0.272 114.331 114.554 0.082 0.000 2.888 89 T HA 0.782 5.282 4.350 0.250 0.000 0.284 89 T C -0.863 173.850 174.700 0.021 0.000 1.017 89 T CA -0.404 61.733 62.100 0.062 0.000 1.022 89 T CB 1.285 70.291 68.868 0.230 0.000 1.013 89 T HN 0.923 nan 8.240 nan 0.000 0.465 90 H N -0.510 118.569 119.070 0.016 0.000 2.946 90 H HA 0.709 5.417 4.556 0.253 0.000 0.365 90 H C -1.410 173.710 175.328 -0.345 0.000 1.197 90 H CA -1.158 54.797 56.048 -0.154 0.000 1.131 90 H CB 1.527 31.168 29.762 -0.202 0.000 1.849 90 H HN 0.600 nan 8.280 nan 0.000 0.555 91 S N 0.644 116.202 115.700 -0.236 0.000 2.503 91 S HA 0.381 5.001 4.470 0.250 0.000 0.301 91 S C -1.136 173.236 174.600 -0.379 0.000 1.087 91 S CA -0.730 57.283 58.200 -0.312 0.000 1.042 91 S CB 0.762 63.861 63.200 -0.168 0.000 1.043 91 S HN 0.549 nan 8.310 nan 0.000 0.489 92 Y N 1.846 122.141 120.300 -0.008 0.000 2.863 92 Y HA 0.495 5.195 4.550 0.250 0.000 0.348 92 Y C 1.213 177.093 175.900 -0.032 0.000 1.028 92 Y CA -0.260 57.837 58.100 -0.005 0.000 1.213 92 Y CB 0.644 39.110 38.460 0.009 0.000 1.120 92 Y HN 1.087 nan 8.280 nan 0.000 0.598 93 G N 2.358 111.207 108.800 0.082 0.000 2.591 93 G HA2 -0.444 3.666 3.960 0.250 0.000 0.298 93 G HA3 -0.444 3.666 3.960 0.250 0.000 0.298 93 G C 0.640 175.527 174.900 -0.022 0.000 1.195 93 G CA 0.776 45.893 45.100 0.029 0.000 0.989 93 G HN 0.698 nan 8.290 nan 0.000 0.551 94 D N 0.400 120.789 120.400 -0.017 0.000 2.340 94 D HA 0.293 5.083 4.640 0.250 0.000 0.220 94 D C 0.876 177.120 176.300 -0.094 0.000 1.039 94 D CA 0.616 54.586 54.000 -0.050 0.000 0.866 94 D CB 0.123 40.920 40.800 -0.006 0.000 0.913 94 D HN 0.550 nan 8.370 nan 0.000 0.523 95 V N 0.546 120.410 119.914 -0.084 0.000 2.398 95 V HA 0.681 4.951 4.120 0.250 0.000 0.286 95 V C 0.802 176.714 176.094 -0.302 0.000 1.026 95 V CA -0.717 61.506 62.300 -0.130 0.000 0.868 95 V CB 1.549 33.380 31.823 0.014 0.000 0.982 95 V HN 0.256 nan 8.190 nan 0.000 0.443 96 G N 5.085 113.498 108.800 -0.646 0.000 2.371 96 G HA2 0.669 4.779 3.960 0.250 0.000 0.326 96 G HA3 0.669 4.779 3.960 0.250 0.000 0.326 96 G C -0.899 173.807 174.900 -0.323 0.000 1.127 96 G CA -0.456 44.077 45.100 -0.945 0.000 0.885 96 G HN 0.423 nan 8.290 nan 0.000 0.477 97 I N 1.866 122.336 120.570 -0.167 0.000 2.404 97 I HA 0.364 4.684 4.170 0.250 0.000 0.293 97 I C -0.735 175.399 176.117 0.028 0.000 0.992 97 I CA -1.186 60.090 61.300 -0.040 0.000 1.149 97 I CB 1.542 39.405 38.000 -0.229 0.000 1.315 97 I HN 0.270 nan 8.210 nan 0.000 0.446 98 L N 8.141 129.436 121.223 0.120 0.000 2.316 98 L HA 0.595 5.085 4.340 0.250 0.000 0.280 98 L C -0.759 176.070 176.870 -0.069 0.000 1.006 98 L CA -0.062 54.793 54.840 0.025 0.000 0.836 98 L CB 0.867 42.916 42.059 -0.016 0.000 1.221 98 L HN 0.374 nan 8.230 nan 0.000 0.418 99 I N 5.832 126.327 120.570 -0.124 0.000 2.359 99 I HA 0.379 4.699 4.170 0.250 0.000 0.294 99 I C -0.613 175.328 176.117 -0.294 0.000 0.987 99 I CA -0.506 60.646 61.300 -0.245 0.000 1.225 99 I CB 1.349 39.131 38.000 -0.363 0.000 1.366 99 I HN 0.414 nan 8.210 nan 0.000 0.466 100 L N 6.285 127.314 121.223 -0.324 0.000 2.296 100 L HA 0.509 5.000 4.340 0.250 0.000 0.286 100 L C -1.038 175.577 176.870 -0.425 0.000 1.023 100 L CA -0.432 54.247 54.840 -0.269 0.000 0.812 100 L CB 1.003 43.019 42.059 -0.072 0.000 1.223 100 L HN 0.415 nan 8.230 nan 0.000 0.421 101 F N 2.300 122.031 119.950 -0.364 0.000 2.411 101 F HA 0.474 5.149 4.527 0.246 0.000 0.352 101 F C -0.251 175.126 175.800 -0.705 0.000 1.123 101 F CA -0.478 57.183 58.000 -0.565 0.000 1.044 101 F CB 1.014 39.569 39.000 -0.742 0.000 1.135 101 F HN 0.222 nan 8.300 nan 0.000 0.461 102 Y N 0.859 120.952 120.300 -0.344 0.000 2.446 102 Y HA 0.290 4.989 4.550 0.249 0.000 0.338 102 Y C 0.179 175.951 175.900 -0.214 0.000 1.055 102 Y CA -1.219 56.753 58.100 -0.213 0.000 1.101 102 Y CB 1.401 39.784 38.460 -0.128 0.000 1.221 102 Y HN 0.509 nan 8.280 nan 0.000 0.460 103 E N 3.215 123.472 120.200 0.094 0.000 2.344 103 E HA 0.227 4.727 4.350 0.250 0.000 0.270 103 E C -1.154 175.524 176.600 0.130 0.000 1.021 103 E CA -0.224 56.267 56.400 0.152 0.000 0.887 103 E CB 0.421 30.201 29.700 0.133 0.000 0.997 103 E HN 0.388 nan 8.360 nan 0.000 0.429 104 I N 7.405 128.065 120.570 0.150 0.000 2.405 104 I HA 0.082 4.402 4.170 0.250 0.000 0.280 104 I C 0.663 176.916 176.117 0.227 0.000 1.027 104 I CA -0.163 61.234 61.300 0.163 0.000 1.161 104 I CB 0.934 39.024 38.000 0.150 0.000 1.300 104 I HN 0.764 nan 8.210 nan 0.000 0.463 105 L N 5.762 126.979 121.223 -0.011 0.000 2.253 105 L HA 0.133 4.624 4.340 0.250 0.000 0.205 105 L C -0.083 176.635 176.870 -0.255 0.000 1.078 105 L CA 0.772 55.446 54.840 -0.277 0.000 0.805 105 L CB 0.051 41.561 42.059 -0.914 0.000 0.963 105 L HN 0.401 nan 8.230 nan 0.000 0.459 106 Y N -1.012 119.423 120.300 0.225 0.000 2.391 106 Y HA 0.425 5.125 4.550 0.251 0.000 0.341 106 Y C -0.673 175.400 175.900 0.288 0.000 0.965 106 Y CA -1.268 56.876 58.100 0.074 0.000 1.067 106 Y CB 1.339 39.818 38.460 0.031 0.000 1.199 106 Y HN 0.046 nan 8.280 nan 0.000 0.450 107 W N 0.983 122.411 121.300 0.214 0.000 3.137 107 W HA 0.712 5.525 4.660 0.255 0.000 0.324 107 W C -2.295 174.294 176.519 0.117 0.000 1.253 107 W CA -1.556 55.876 57.345 0.146 0.000 1.183 107 W CB 0.978 30.519 29.460 0.135 0.000 1.424 107 W HN 0.178 nan 8.180 nan 0.000 0.566 108 K N 2.451 123.032 120.400 0.301 0.000 2.185 108 K HA 0.669 5.139 4.320 0.250 0.000 0.269 108 K C 0.218 176.999 176.600 0.302 0.000 0.987 108 K CA -0.193 56.207 56.287 0.189 0.000 0.865 108 K CB 1.362 33.936 32.500 0.122 0.000 1.090 108 K HN 1.106 nan 8.250 nan 0.000 0.450 109 G N 1.840 110.788 108.800 0.247 0.000 2.655 109 G HA2 -0.143 3.967 3.960 0.250 0.000 0.680 109 G HA3 -0.143 3.967 3.960 0.250 0.000 0.680 109 G C -1.362 173.775 174.900 0.396 0.000 1.302 109 G CA -0.901 44.355 45.100 0.260 0.000 0.872 109 G HN 0.461 nan 8.290 nan 0.000 0.540 110 E N 0.482 120.870 120.200 0.314 0.000 2.199 110 E HA 0.524 5.024 4.350 0.250 0.000 0.269 110 E C -2.341 174.418 176.600 0.266 0.000 0.899 110 E CA -1.601 55.026 56.400 0.379 0.000 0.772 110 E CB 1.597 31.478 29.700 0.301 0.000 1.155 110 E HN 0.324 nan 8.360 nan 0.000 0.408 111 P HA -0.051 nan 4.420 nan 0.000 0.263 111 P C -0.391 176.979 177.300 0.116 0.000 1.175 111 P CA 0.549 63.707 63.100 0.098 0.000 0.761 111 P CB 0.356 32.064 31.700 0.013 0.000 0.794 112 R N 1.586 122.135 120.500 0.082 0.000 2.795 112 R HA 0.784 5.274 4.340 0.250 0.000 0.275 112 R C -0.726 175.616 176.300 0.071 0.000 0.981 112 R CA -1.276 54.872 56.100 0.080 0.000 0.917 112 R CB 1.412 31.760 30.300 0.080 0.000 1.202 112 R HN 0.262 nan 8.270 nan 0.000 0.469 113 A N 2.405 125.266 122.820 0.068 0.000 3.048 113 A HA 0.117 4.587 4.320 0.250 0.000 0.264 113 A C 0.503 178.121 177.584 0.057 0.000 1.796 113 A CA -0.320 51.761 52.037 0.074 0.000 1.445 113 A CB -0.372 18.660 19.000 0.053 0.000 1.074 113 A HN 0.829 nan 8.150 nan 0.000 0.621 114 K N -0.470 119.971 120.400 0.069 0.000 2.217 114 K HA -0.081 4.389 4.320 0.250 0.000 0.202 114 K C 1.559 178.191 176.600 0.054 0.000 1.051 114 K CA 1.364 57.682 56.287 0.052 0.000 0.952 114 K CB 0.050 32.580 32.500 0.051 0.000 0.736 114 K HN 0.894 nan 8.250 nan 0.000 0.453 115 H N -0.590 118.437 119.070 -0.071 0.000 2.179 115 H HA 0.084 4.794 4.556 0.256 0.000 0.246 115 H C -0.010 175.188 175.328 -0.217 0.000 0.904 115 H CA -0.107 55.833 56.048 -0.181 0.000 1.113 115 H CB 0.491 30.075 29.762 -0.297 0.000 1.396 115 H HN 0.050 nan 8.280 nan 0.000 0.484 116 H N 1.496 120.461 119.070 -0.175 0.000 2.771 116 H HA -0.010 4.693 4.556 0.245 0.000 0.364 116 H C 1.862 177.058 175.328 -0.220 0.000 1.133 116 H CA 0.741 56.635 56.048 -0.255 0.000 1.423 116 H CB 1.070 30.743 29.762 -0.148 0.000 1.425 116 H HN 0.404 nan 8.280 nan 0.000 0.606 117 M N 0.692 120.214 119.600 -0.129 0.000 2.492 117 M HA 0.170 4.800 4.480 0.250 0.000 0.262 117 M C 0.173 176.427 176.300 -0.076 0.000 1.090 117 M CA 1.576 56.805 55.300 -0.119 0.000 1.110 117 M CB 0.689 33.199 32.600 -0.150 0.000 1.407 117 M HN 0.472 nan 8.290 nan 0.000 0.470 118 M N 1.075 120.617 119.600 -0.098 0.000 2.471 118 M HA 0.536 5.166 4.480 0.250 0.000 0.284 118 M C -2.273 174.032 176.300 0.008 0.000 1.203 118 M CA -0.571 54.722 55.300 -0.011 0.000 0.915 118 M CB 2.611 35.247 32.600 0.061 0.000 1.734 118 M HN 0.189 nan 8.290 nan 0.000 0.485 119 L N 2.428 123.701 121.223 0.084 0.000 2.342 119 L HA 0.692 5.182 4.340 0.250 0.000 0.271 119 L C -0.882 176.047 176.870 0.099 0.000 1.008 119 L CA -0.623 54.249 54.840 0.054 0.000 0.818 119 L CB 2.188 44.201 42.059 -0.077 0.000 1.296 119 L HN 0.681 nan 8.230 nan 0.000 0.427 120 E N 1.062 121.268 120.200 0.010 0.000 2.331 120 E HA 0.299 4.799 4.350 0.250 0.000 0.275 120 E C -1.924 174.522 176.600 -0.256 0.000 0.895 120 E CA -0.662 55.681 56.400 -0.094 0.000 0.753 120 E CB 2.214 31.794 29.700 -0.201 0.000 1.216 120 E HN 0.342 nan 8.360 nan 0.000 0.434 121 W N 4.660 125.933 121.300 -0.044 0.000 2.332 121 W HA 0.405 5.220 4.660 0.259 0.000 0.306 121 W C 0.062 176.496 176.519 -0.142 0.000 1.149 121 W CA -0.436 56.873 57.345 -0.060 0.000 1.271 121 W CB 0.350 29.788 29.460 -0.037 0.000 1.243 121 W HN 0.348 nan 8.180 nan 0.000 0.459 122 I N -1.089 119.497 120.570 0.027 0.000 2.797 122 I HA 0.548 4.868 4.170 0.250 0.000 0.307 122 I C -0.350 175.721 176.117 -0.078 0.000 1.033 122 I CA -1.551 59.699 61.300 -0.085 0.000 1.071 122 I CB 1.539 39.459 38.000 -0.132 0.000 1.255 122 I HN 0.269 nan 8.210 nan 0.000 0.445 123 H N 3.977 123.055 119.070 0.013 0.000 2.886 123 H HA 0.152 4.858 4.556 0.250 0.000 0.329 123 H C -1.809 173.488 175.328 -0.050 0.000 1.044 123 H CA -0.725 55.318 56.048 -0.008 0.000 1.456 123 H CB 0.575 30.331 29.762 -0.009 0.000 1.464 123 H HN 0.468 nan 8.280 nan 0.000 0.573 124 P HA -0.168 nan 4.420 nan 0.000 0.219 124 P C 0.834 177.974 177.300 -0.266 0.000 1.146 124 P CA 1.126 64.137 63.100 -0.149 0.000 0.808 124 P CB 0.334 31.875 31.700 -0.265 0.000 0.779 125 E N -0.215 119.884 120.200 -0.168 0.000 2.204 125 E HA -0.173 4.327 4.350 0.250 0.000 0.195 125 E C 1.838 178.492 176.600 0.090 0.000 0.990 125 E CA 0.863 57.239 56.400 -0.041 0.000 0.821 125 E CB -0.644 29.067 29.700 0.018 0.000 0.750 125 E HN 0.420 nan 8.360 nan 0.000 0.477 126 E N 0.038 120.288 120.200 0.085 0.000 2.153 126 E HA -0.193 4.307 4.350 0.250 0.000 0.194 126 E C 1.832 178.445 176.600 0.022 0.000 0.988 126 E CA 0.452 56.911 56.400 0.098 0.000 0.811 126 E CB -0.097 29.639 29.700 0.061 0.000 0.746 126 E HN 0.196 nan 8.360 nan 0.000 0.466 127 L N 1.403 122.651 121.223 0.041 0.000 2.021 127 L HA -0.314 4.176 4.340 0.250 0.000 0.215 127 L C 2.198 179.058 176.870 -0.017 0.000 1.074 127 L CA 1.813 56.679 54.840 0.044 0.000 0.760 127 L CB -0.334 41.830 42.059 0.175 0.000 0.889 127 L HN 0.038 nan 8.230 nan 0.000 0.433 128 K N -1.016 119.329 120.400 -0.092 0.000 2.049 128 K HA -0.254 4.216 4.320 0.250 0.000 0.219 128 K C 1.891 178.327 176.600 -0.275 0.000 1.056 128 K CA 1.975 58.075 56.287 -0.311 0.000 0.946 128 K CB -0.527 31.564 32.500 -0.680 0.000 0.723 128 K HN 0.512 nan 8.250 nan 0.000 0.453 129 H N -0.044 119.043 119.070 0.028 0.000 2.548 129 H HA 0.137 4.839 4.556 0.243 0.000 0.265 129 H C 0.583 175.906 175.328 -0.009 0.000 0.969 129 H CA 0.163 56.216 56.048 0.008 0.000 1.155 129 H CB 0.182 29.947 29.762 0.005 0.000 1.394 129 H HN -0.021 nan 8.280 nan 0.000 0.570 130 R N 1.778 122.300 120.500 0.037 0.000 2.615 130 R HA 0.028 4.518 4.340 0.250 0.000 0.270 130 R C 0.401 176.735 176.300 0.058 0.000 1.081 130 R CA -0.538 55.553 56.100 -0.015 0.000 1.154 130 R CB 0.242 30.464 30.300 -0.131 0.000 1.063 130 R HN 0.122 nan 8.270 nan 0.000 0.519 131 N N 2.647 121.426 118.700 0.131 0.000 2.605 131 N HA 0.041 4.931 4.740 0.250 0.000 0.282 131 N C -0.422 175.216 175.510 0.212 0.000 1.206 131 N CA 0.005 53.164 53.050 0.181 0.000 1.074 131 N CB -0.569 38.056 38.487 0.230 0.000 1.434 131 N HN 0.438 nan 8.380 nan 0.000 0.506 132 I N -0.663 119.979 120.570 0.120 0.000 2.676 132 I HA 0.679 4.999 4.170 0.250 0.000 0.309 132 I C -2.258 173.897 176.117 0.064 0.000 0.990 132 I CA -2.825 58.533 61.300 0.097 0.000 1.168 132 I CB 1.280 39.312 38.000 0.054 0.000 1.343 132 I HN 0.090 nan 8.210 nan 0.000 0.482 133 P HA -0.008 nan 4.420 nan 0.000 0.264 133 P C 0.485 177.805 177.300 0.032 0.000 1.193 133 P CA 0.151 63.273 63.100 0.038 0.000 0.763 133 P CB 0.582 32.310 31.700 0.046 0.000 0.810 134 E N 3.494 123.709 120.200 0.025 0.000 2.136 134 E HA -0.323 4.177 4.350 0.250 0.000 0.202 134 E C 1.612 178.218 176.600 0.010 0.000 1.019 134 E CA 1.788 58.202 56.400 0.023 0.000 0.819 134 E CB -0.239 29.477 29.700 0.027 0.000 0.739 134 E HN 0.519 nan 8.360 nan 0.000 0.458 135 A N 0.589 123.396 122.820 -0.023 0.000 1.969 135 A HA -0.166 4.304 4.320 0.250 0.000 0.218 135 A C 1.805 179.356 177.584 -0.055 0.000 1.169 135 A CA 1.550 53.499 52.037 -0.148 0.000 0.635 135 A CB -0.425 18.275 19.000 -0.499 0.000 0.810 135 A HN 0.269 nan 8.150 nan 0.000 0.445 136 N N -0.637 118.082 118.700 0.031 0.000 2.300 136 N HA -0.067 4.823 4.740 0.250 0.000 0.179 136 N C 1.739 177.315 175.510 0.110 0.000 1.016 136 N CA 1.127 54.256 53.050 0.133 0.000 0.876 136 N CB -0.345 38.233 38.487 0.152 0.000 0.979 136 N HN 0.579 nan 8.380 nan 0.000 0.432 137 R N 1.298 121.835 120.500 0.062 0.000 2.096 137 R HA -0.015 4.475 4.340 0.250 0.000 0.235 137 R C 1.433 177.763 176.300 0.050 0.000 1.127 137 R CA 1.330 57.453 56.100 0.038 0.000 0.968 137 R CB 0.068 30.377 30.300 0.015 0.000 0.861 137 R HN 0.135 nan 8.270 nan 0.000 0.440 138 K N 0.324 120.762 120.400 0.064 0.000 2.209 138 K HA -0.118 4.352 4.320 0.250 0.000 0.204 138 K C 1.717 178.420 176.600 0.171 0.000 1.048 138 K CA 1.554 57.892 56.287 0.085 0.000 0.940 138 K CB -0.076 32.467 32.500 0.072 0.000 0.729 138 K HN 0.466 nan 8.250 nan 0.000 0.451 139 I N -2.541 118.130 120.570 0.169 0.000 3.928 139 I HA 0.073 4.393 4.170 0.250 0.000 0.335 139 I C 1.320 177.481 176.117 0.073 0.000 1.325 139 I CA -0.188 61.203 61.300 0.152 0.000 1.107 139 I CB 0.147 38.247 38.000 0.167 0.000 1.014 139 I HN -0.145 nan 8.210 nan 0.000 0.400 140 L N 2.710 123.992 121.223 0.098 0.000 2.081 140 L HA -0.245 4.245 4.340 0.250 0.000 0.212 140 L C 2.957 179.768 176.870 -0.097 0.000 1.080 140 L CA 2.196 57.035 54.840 -0.003 0.000 0.754 140 L CB -0.956 41.035 42.059 -0.112 0.000 0.893 140 L HN 0.594 nan 8.230 nan 0.000 0.433 141 H N -1.007 117.961 119.070 -0.169 0.000 2.389 141 H HA -0.121 4.585 4.556 0.249 0.000 0.299 141 H C 1.825 177.137 175.328 -0.027 0.000 1.081 141 H CA 1.543 57.504 56.048 -0.144 0.000 1.345 141 H CB -0.461 29.237 29.762 -0.108 0.000 1.393 141 H HN 0.371 nan 8.280 nan 0.000 0.520 142 K N 0.443 120.442 120.400 -0.667 0.000 2.103 142 K HA 0.037 4.507 4.320 0.250 0.000 0.204 142 K C 2.553 179.036 176.600 -0.194 0.000 1.052 142 K CA 1.127 57.157 56.287 -0.428 0.000 0.945 142 K CB 0.162 32.404 32.500 -0.430 0.000 0.722 142 K HN 0.225 nan 8.250 nan 0.000 0.443 143 I N 0.253 120.738 120.570 -0.141 0.000 2.179 143 I HA -0.308 4.012 4.170 0.250 0.000 0.242 143 I C 2.059 178.157 176.117 -0.032 0.000 1.088 143 I CA 1.536 62.768 61.300 -0.114 0.000 1.357 143 I CB -0.312 37.688 38.000 -0.001 0.000 1.051 143 I HN 0.167 nan 8.210 nan 0.000 0.409 144 Y N 0.807 121.016 120.300 -0.152 0.000 2.128 144 Y HA -0.349 4.348 4.550 0.246 0.000 0.284 144 Y C 2.754 178.583 175.900 -0.119 0.000 1.154 144 Y CA 1.525 59.552 58.100 -0.121 0.000 1.149 144 Y CB -0.205 38.220 38.460 -0.057 0.000 0.976 144 Y HN 0.097 nan 8.280 nan 0.000 0.505 145 K N 0.551 120.985 120.400 0.058 0.000 2.057 145 K HA -0.200 4.270 4.320 0.250 0.000 0.207 145 K C 2.199 178.775 176.600 -0.040 0.000 1.049 145 K CA 1.271 57.558 56.287 0.000 0.000 0.931 145 K CB -0.308 32.183 32.500 -0.015 0.000 0.714 145 K HN 0.235 nan 8.250 nan 0.000 0.440 146 A N 0.830 123.610 122.820 -0.067 0.000 2.015 146 A HA -0.043 4.427 4.320 0.250 0.000 0.219 146 A C 1.889 179.413 177.584 -0.100 0.000 1.163 146 A CA 1.037 53.044 52.037 -0.050 0.000 0.646 146 A CB -0.341 18.658 19.000 -0.001 0.000 0.806 146 A HN 0.356 nan 8.150 nan 0.000 0.448 147 L N -0.880 120.212 121.223 -0.218 0.000 2.591 147 L HA 0.211 4.701 4.340 0.250 0.000 0.228 147 L C 1.231 178.000 176.870 -0.168 0.000 1.133 147 L CA 0.363 55.029 54.840 -0.290 0.000 0.880 147 L CB -0.250 41.529 42.059 -0.467 0.000 1.033 147 L HN 0.545 nan 8.230 nan 0.000 0.450 148 G N 1.457 110.194 108.800 -0.104 0.000 2.422 148 G HA2 -0.239 3.871 3.960 0.250 0.000 0.290 148 G HA3 -0.239 3.871 3.960 0.250 0.000 0.290 148 G C -0.532 174.327 174.900 -0.068 0.000 1.059 148 G CA -0.076 44.986 45.100 -0.063 0.000 1.242 148 G HN 0.221 nan 8.290 nan 0.000 0.520 149 L N -0.589 120.604 121.223 -0.050 0.000 2.359 149 L HA 0.711 5.201 4.340 0.250 0.000 0.256 149 L C 0.766 177.664 176.870 0.046 0.000 1.026 149 L CA -0.663 54.152 54.840 -0.042 0.000 0.828 149 L CB 1.789 43.747 42.059 -0.169 0.000 1.406 149 L HN 0.919 nan 8.230 nan 0.000 0.413 150 E N 0.000 120.234 120.200 0.057 0.000 2.725 150 E HA 0.000 4.500 4.350 0.250 0.000 0.291 150 E CA 0.000 56.447 56.400 0.078 0.000 0.976 150 E CB 0.000 29.786 29.700 0.144 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440