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 1kk8_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLSQDEIDD LKDVFELFDF WDGRDGAVDA FKLGDVCRCL GINPRNEDVF DATA SEQUENCE AVGGTHKMGE KSLPFEEFLP AYEGLMDCEQ GTFADYMEAF KTFDREGQGF DATA SEQUENCE ISGAELRHVL TALGERLSDE DVDEIIKLTD LQEDLEGNVK YEDFVKKVMA DATA SEQUENCE GPYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 K N 1.649 122.065 120.400 0.025 0.000 2.535 2 K HA 0.349 4.668 4.320 -0.000 0.000 0.242 2 K C 0.384 177.011 176.600 0.044 0.000 1.210 2 K CA -0.104 56.201 56.287 0.030 0.000 1.178 2 K CB -0.277 32.236 32.500 0.021 0.000 1.778 2 K HN 0.477 nan 8.250 nan 0.000 0.372 3 L N 1.773 123.035 121.223 0.064 0.000 2.525 3 L HA -0.064 4.275 4.340 -0.000 0.000 0.278 3 L C 1.437 178.344 176.870 0.062 0.000 1.218 3 L CA 0.224 55.114 54.840 0.083 0.000 0.878 3 L CB 0.124 42.255 42.059 0.119 0.000 1.127 3 L HN 0.431 nan 8.230 nan 0.000 0.492 4 S N 1.873 117.606 115.700 0.056 0.000 2.598 4 S HA 0.086 4.556 4.470 -0.000 0.000 0.267 4 S C 0.587 175.211 174.600 0.039 0.000 1.189 4 S CA -0.428 57.797 58.200 0.041 0.000 1.010 4 S CB 0.981 64.202 63.200 0.035 0.000 1.084 4 S HN 0.617 nan 8.310 nan 0.000 0.541 5 Q N 0.718 120.534 119.800 0.028 0.000 2.033 5 Q HA 0.063 4.403 4.340 -0.000 0.000 0.196 5 Q C 2.275 178.285 176.000 0.018 0.000 0.970 5 Q CA 2.479 58.295 55.803 0.021 0.000 0.828 5 Q CB -1.483 27.262 28.738 0.011 0.000 0.895 5 Q HN 0.917 nan 8.270 nan 0.000 0.440 6 D N 0.428 120.838 120.400 0.016 0.000 2.149 6 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 6 D C 1.690 178.001 176.300 0.019 0.000 1.001 6 D CA 1.726 55.734 54.000 0.014 0.000 0.849 6 D CB -0.510 40.300 40.800 0.016 0.000 0.939 6 D HN 0.647 nan 8.370 nan 0.000 0.449 7 E N -0.713 119.506 120.200 0.033 0.000 2.152 7 E HA 0.053 4.403 4.350 -0.000 0.000 0.192 7 E C 2.305 178.919 176.600 0.024 0.000 0.983 7 E CA 0.445 56.869 56.400 0.040 0.000 0.818 7 E CB 0.045 29.790 29.700 0.075 0.000 0.758 7 E HN 0.633 nan 8.360 nan 0.000 0.467 8 I N 1.476 122.071 120.570 0.043 0.000 2.676 8 I HA -0.183 3.987 4.170 -0.000 0.000 0.259 8 I C 1.454 177.594 176.117 0.037 0.000 1.194 8 I CA 0.598 61.941 61.300 0.073 0.000 1.473 8 I CB -0.090 37.970 38.000 0.100 0.000 1.096 8 I HN -0.002 nan 8.210 nan 0.000 0.443 9 D N 1.000 121.400 120.400 -0.001 0.000 2.123 9 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 9 D C 1.733 178.018 176.300 -0.025 0.000 0.976 9 D CA 1.143 55.122 54.000 -0.034 0.000 0.831 9 D CB -0.258 40.526 40.800 -0.026 0.000 0.974 9 D HN 0.265 nan 8.370 nan 0.000 0.469 10 D N 0.426 120.821 120.400 -0.008 0.000 2.144 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 10 D C 2.211 178.508 176.300 -0.005 0.000 0.984 10 D CA 0.338 54.337 54.000 -0.002 0.000 0.834 10 D CB -0.173 40.630 40.800 0.004 0.000 0.955 10 D HN 0.143 nan 8.370 nan 0.000 0.465 11 L N 1.679 122.888 121.223 -0.022 0.000 2.056 11 L HA -0.191 4.148 4.340 -0.000 0.000 0.207 11 L C 2.182 179.154 176.870 0.170 0.000 1.078 11 L CA 1.893 56.733 54.840 -0.000 0.000 0.749 11 L CB -0.486 41.538 42.059 -0.057 0.000 0.901 11 L HN -0.054 nan 8.230 nan 0.000 0.433 12 K N -0.207 120.232 120.400 0.066 0.000 2.057 12 K HA -0.100 4.219 4.320 -0.000 0.000 0.207 12 K C 1.854 178.446 176.600 -0.012 0.000 1.049 12 K CA 1.850 58.025 56.287 -0.187 0.000 0.931 12 K CB -1.697 30.495 32.500 -0.513 0.000 0.714 12 K HN 0.415 nan 8.250 nan 0.000 0.440 13 D N 1.444 121.846 120.400 0.003 0.000 2.123 13 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 13 D C 2.129 178.492 176.300 0.105 0.000 0.992 13 D CA 1.872 55.894 54.000 0.036 0.000 0.833 13 D CB -0.730 40.081 40.800 0.020 0.000 0.954 13 D HN 0.106 nan 8.370 nan 0.000 0.455 14 V N -0.428 119.560 119.914 0.124 0.000 2.379 14 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 14 V C 2.305 178.530 176.094 0.218 0.000 1.044 14 V CA 1.507 63.911 62.300 0.173 0.000 1.036 14 V CB -0.636 31.242 31.823 0.091 0.000 0.664 14 V HN 0.591 nan 8.190 nan 0.000 0.453 15 F N 2.201 122.146 119.950 -0.009 0.000 2.095 15 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 15 F C 2.472 178.301 175.800 0.048 0.000 1.104 15 F CA 2.432 60.376 58.000 -0.094 0.000 1.232 15 F CB -0.774 38.173 39.000 -0.088 0.000 0.987 15 F HN 0.241 nan 8.300 nan 0.000 0.475 16 E N 1.057 121.452 120.200 0.325 0.000 2.038 16 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 16 E C 1.984 178.660 176.600 0.125 0.000 1.000 16 E CA 1.726 58.251 56.400 0.207 0.000 0.803 16 E CB -1.509 28.271 29.700 0.134 0.000 0.750 16 E HN 0.507 nan 8.360 nan 0.000 0.448 17 L N -0.590 120.719 121.223 0.144 0.000 1.990 17 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 17 L C 2.436 179.440 176.870 0.222 0.000 1.072 17 L CA 2.341 57.265 54.840 0.141 0.000 0.755 17 L CB -0.824 41.352 42.059 0.194 0.000 0.889 17 L HN 0.363 nan 8.230 nan 0.000 0.432 18 F N 0.154 120.153 119.950 0.082 0.000 2.269 18 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 18 F C 2.350 178.131 175.800 -0.031 0.000 1.082 18 F CA 1.709 59.751 58.000 0.070 0.000 1.360 18 F CB -0.680 38.291 39.000 -0.047 0.000 1.041 18 F HN 0.348 nan 8.300 nan 0.000 0.512 19 D N -0.684 119.685 120.400 -0.051 0.000 2.224 19 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 19 D C 2.069 178.368 176.300 -0.002 0.000 0.965 19 D CA 0.775 54.696 54.000 -0.131 0.000 0.852 19 D CB -0.349 40.320 40.800 -0.217 0.000 0.947 19 D HN 0.243 nan 8.370 nan 0.000 0.494 20 F N -0.598 119.267 119.950 -0.143 0.000 2.113 20 F HA -0.006 4.521 4.527 -0.001 0.000 0.297 20 F C 1.627 177.226 175.800 -0.336 0.000 1.103 20 F CA 1.274 59.111 58.000 -0.272 0.000 1.248 20 F CB -0.510 38.254 39.000 -0.394 0.000 0.999 20 F HN -0.016 nan 8.300 nan 0.000 0.475 21 W N 0.968 122.369 121.300 0.169 0.000 2.392 21 W HA -0.150 4.510 4.660 -0.000 0.000 0.279 21 W C 1.389 177.879 176.519 -0.048 0.000 1.225 21 W CA 1.095 58.462 57.345 0.037 0.000 1.233 21 W CB -0.370 29.049 29.460 -0.069 0.000 1.122 21 W HN 0.235 nan 8.180 nan 0.000 0.561 22 D N -1.349 119.139 120.400 0.146 0.000 2.427 22 D HA 0.363 5.003 4.640 -0.000 0.000 0.224 22 D C 0.569 176.865 176.300 -0.006 0.000 1.157 22 D CA 0.189 54.245 54.000 0.095 0.000 0.828 22 D CB -0.036 40.836 40.800 0.120 0.000 0.974 22 D HN -0.004 nan 8.370 nan 0.000 0.498 23 G N 1.405 110.135 108.800 -0.117 0.000 3.439 23 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 23 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 23 G C -0.439 174.360 174.900 -0.168 0.000 1.075 23 G CA -0.763 44.221 45.100 -0.193 0.000 0.926 23 G HN 0.516 nan 8.290 nan 0.000 0.485 24 R N 1.525 121.867 120.500 -0.264 0.000 2.483 24 R HA 0.338 4.678 4.340 -0.000 0.000 0.329 24 R C 0.250 176.510 176.300 -0.067 0.000 0.961 24 R CA 1.099 57.110 56.100 -0.149 0.000 1.041 24 R CB 0.075 30.271 30.300 -0.174 0.000 0.930 24 R HN 0.667 nan 8.270 nan 0.000 0.413 25 D N 2.787 123.183 120.400 -0.008 0.000 2.825 25 D HA 0.099 4.739 4.640 -0.000 0.000 0.294 25 D C 0.687 177.035 176.300 0.081 0.000 1.651 25 D CA 0.126 54.141 54.000 0.025 0.000 0.847 25 D CB -0.067 40.742 40.800 0.015 0.000 1.389 25 D HN 0.705 nan 8.370 nan 0.000 0.426 26 G N -0.416 108.462 108.800 0.130 0.000 2.168 26 G HA2 0.056 4.016 3.960 -0.000 0.000 0.263 26 G HA3 0.056 4.016 3.960 -0.000 0.000 0.263 26 G C 0.420 175.532 174.900 0.352 0.000 0.977 26 G CA 0.389 45.634 45.100 0.241 0.000 0.659 26 G HN 1.155 nan 8.290 nan 0.000 0.533 27 A N -1.284 121.662 122.820 0.210 0.000 2.454 27 A HA 0.907 5.227 4.320 -0.000 0.000 0.302 27 A C -0.636 176.933 177.584 -0.025 0.000 1.079 27 A CA -0.227 51.931 52.037 0.202 0.000 0.731 27 A CB 2.414 21.510 19.000 0.161 0.000 1.299 27 A HN 1.210 nan 8.150 nan 0.000 0.413 28 V N 1.845 121.745 119.914 -0.023 0.000 2.588 28 V HA 0.280 4.399 4.120 -0.000 0.000 0.304 28 V C -0.432 175.759 176.094 0.162 0.000 1.042 28 V CA -0.781 61.475 62.300 -0.074 0.000 0.877 28 V CB 1.806 33.401 31.823 -0.380 0.000 0.996 28 V HN 0.993 nan 8.190 nan 0.000 0.425 29 D N 3.146 123.653 120.400 0.178 0.000 2.458 29 D HA 0.111 4.750 4.640 -0.000 0.000 0.243 29 D C 1.130 177.593 176.300 0.271 0.000 1.146 29 D CA 0.589 54.722 54.000 0.222 0.000 0.877 29 D CB 2.027 42.968 40.800 0.235 0.000 1.176 29 D HN 0.686 nan 8.370 nan 0.000 0.461 30 A N 4.365 127.335 122.820 0.250 0.000 2.019 30 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 30 A C 1.805 179.532 177.584 0.240 0.000 1.164 30 A CA 0.740 52.909 52.037 0.221 0.000 0.644 30 A CB -0.592 18.518 19.000 0.183 0.000 0.805 30 A HN 0.704 nan 8.150 nan 0.000 0.449 31 F N -0.120 119.911 119.950 0.136 0.000 2.546 31 F HA 0.004 4.531 4.527 -0.001 0.000 0.298 31 F C 1.491 177.366 175.800 0.126 0.000 1.120 31 F CA 1.253 59.330 58.000 0.129 0.000 1.456 31 F CB 0.271 39.346 39.000 0.125 0.000 1.088 31 F HN -0.020 nan 8.300 nan 0.000 0.572 32 K N 0.071 120.547 120.400 0.127 0.000 2.358 32 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 32 K C 1.750 178.376 176.600 0.043 0.000 1.030 32 K CA 0.046 56.380 56.287 0.079 0.000 1.097 32 K CB -0.188 32.506 32.500 0.323 0.000 0.862 32 K HN 0.296 nan 8.250 nan 0.000 0.534 33 L N 0.866 122.115 121.223 0.042 0.000 2.079 33 L HA -0.069 4.270 4.340 -0.000 0.000 0.210 33 L C 1.746 178.543 176.870 -0.123 0.000 1.081 33 L CA 2.133 56.946 54.840 -0.045 0.000 0.752 33 L CB -0.924 41.009 42.059 -0.210 0.000 0.896 33 L HN 0.192 nan 8.230 nan 0.000 0.433 34 G N -1.190 107.510 108.800 -0.166 0.000 2.414 34 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 34 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 34 G C 1.262 176.075 174.900 -0.145 0.000 1.188 34 G CA 0.714 45.705 45.100 -0.182 0.000 0.783 34 G HN 0.424 nan 8.290 nan 0.000 0.537 35 D N 0.251 120.560 120.400 -0.152 0.000 2.178 35 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 35 D C 2.705 178.845 176.300 -0.266 0.000 0.980 35 D CA 0.447 54.379 54.000 -0.114 0.000 0.842 35 D CB -0.304 40.521 40.800 0.042 0.000 0.948 35 D HN 0.182 nan 8.370 nan 0.000 0.472 36 V N 0.678 120.331 119.914 -0.434 0.000 2.255 36 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 36 V C 2.644 178.671 176.094 -0.111 0.000 1.051 36 V CA 1.492 63.490 62.300 -0.504 0.000 1.018 36 V CB -0.480 31.291 31.823 -0.087 0.000 0.641 36 V HN 0.312 nan 8.190 nan 0.000 0.445 37 C N -0.429 118.888 119.300 0.028 0.000 2.422 37 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 37 C C 2.804 177.846 174.990 0.088 0.000 1.305 37 C CA 0.713 59.823 59.018 0.153 0.000 1.757 37 C CB -1.329 26.476 27.740 0.108 0.000 1.962 37 C HN 0.508 nan 8.230 nan 0.000 0.499 38 R N -0.254 120.252 120.500 0.011 0.000 2.075 38 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 38 R C 2.113 178.443 176.300 0.050 0.000 1.126 38 R CA 1.642 57.753 56.100 0.018 0.000 0.963 38 R CB -0.616 29.680 30.300 -0.006 0.000 0.858 38 R HN 0.504 nan 8.270 nan 0.000 0.435 39 C N 0.620 119.950 119.300 0.050 0.000 2.410 39 C HA -0.056 4.404 4.460 -0.000 0.000 0.281 39 C C 1.939 176.982 174.990 0.090 0.000 1.318 39 C CA 0.594 59.665 59.018 0.089 0.000 1.776 39 C CB -0.729 27.078 27.740 0.111 0.000 1.942 39 C HN 0.414 nan 8.230 nan 0.000 0.508 40 L N 0.487 121.768 121.223 0.097 0.000 2.653 40 L HA 0.227 4.566 4.340 -0.000 0.000 0.232 40 L C 1.676 178.627 176.870 0.136 0.000 1.169 40 L CA 0.771 55.684 54.840 0.122 0.000 0.951 40 L CB -0.670 41.481 42.059 0.154 0.000 1.181 40 L HN 0.498 nan 8.230 nan 0.000 0.460 41 G N 0.337 109.198 108.800 0.101 0.000 2.137 41 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.237 41 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.237 41 G C 0.059 174.997 174.900 0.063 0.000 1.002 41 G CA -0.263 44.884 45.100 0.079 0.000 0.702 41 G HN 0.162 nan 8.290 nan 0.000 0.515 42 I N 0.455 121.061 120.570 0.060 0.000 2.525 42 I HA 0.386 4.555 4.170 -0.000 0.000 0.301 42 I C -0.146 175.969 176.117 -0.004 0.000 0.992 42 I CA -1.313 59.996 61.300 0.015 0.000 1.162 42 I CB 1.609 39.602 38.000 -0.012 0.000 1.332 42 I HN 0.027 nan 8.210 nan 0.000 0.458 43 N N 5.933 124.622 118.700 -0.019 0.000 2.990 43 N HA 0.265 5.005 4.740 -0.000 0.000 0.288 43 N C -2.430 173.051 175.510 -0.049 0.000 1.624 43 N CA -0.806 52.228 53.050 -0.026 0.000 0.961 43 N CB 0.959 39.446 38.487 -0.001 0.000 1.259 43 N HN 0.416 nan 8.380 nan 0.000 0.489 44 P HA 0.286 nan 4.420 nan 0.000 0.278 44 P C -0.090 177.135 177.300 -0.126 0.000 1.238 44 P CA -0.304 62.732 63.100 -0.107 0.000 0.794 44 P CB 1.709 33.328 31.700 -0.134 0.000 0.955 45 R N 1.590 122.014 120.500 -0.127 0.000 2.560 45 R HA 0.178 4.518 4.340 -0.000 0.000 0.270 45 R C 1.681 177.840 176.300 -0.235 0.000 1.074 45 R CA -0.624 55.392 56.100 -0.140 0.000 1.140 45 R CB 0.215 30.457 30.300 -0.097 0.000 1.073 45 R HN 0.428 nan 8.270 nan 0.000 0.527 46 N N 1.584 120.112 118.700 -0.287 0.000 2.104 46 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 46 N C 1.405 176.522 175.510 -0.656 0.000 1.024 46 N CA 1.303 54.008 53.050 -0.576 0.000 0.853 46 N CB -0.130 38.061 38.487 -0.493 0.000 1.008 46 N HN 0.637 nan 8.380 nan 0.000 0.424 47 E N 0.722 120.773 120.200 -0.248 0.000 2.130 47 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 47 E C 0.677 177.226 176.600 -0.085 0.000 0.998 47 E CA 1.254 57.626 56.400 -0.048 0.000 0.806 47 E CB 0.080 29.788 29.700 0.014 0.000 0.738 47 E HN 0.223 nan 8.360 nan 0.000 0.459 48 D N -0.137 120.178 120.400 -0.142 0.000 2.144 48 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 48 D C 2.086 178.296 176.300 -0.149 0.000 0.984 48 D CA 1.631 55.558 54.000 -0.122 0.000 0.834 48 D CB -0.207 40.515 40.800 -0.129 0.000 0.955 48 D HN 0.326 nan 8.370 nan 0.000 0.465 49 V N -1.574 118.184 119.914 -0.260 0.000 2.407 49 V HA -0.111 4.008 4.120 -0.000 0.000 0.245 49 V C 2.218 178.242 176.094 -0.117 0.000 1.041 49 V CA 1.063 63.212 62.300 -0.251 0.000 1.040 49 V CB -1.282 30.326 31.823 -0.359 0.000 0.671 49 V HN 0.068 nan 8.190 nan 0.000 0.455 50 F N 1.603 121.513 119.950 -0.067 0.000 2.202 50 F HA -0.034 4.492 4.527 -0.001 0.000 0.301 50 F C 2.769 178.567 175.800 -0.004 0.000 1.082 50 F CA 1.168 59.155 58.000 -0.022 0.000 1.313 50 F CB -0.438 38.569 39.000 0.011 0.000 1.024 50 F HN 0.311 nan 8.300 nan 0.000 0.495 51 A N 0.046 122.953 122.820 0.146 0.000 2.014 51 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 51 A C 1.910 179.509 177.584 0.025 0.000 1.163 51 A CA 1.509 53.589 52.037 0.073 0.000 0.652 51 A CB -0.936 18.084 19.000 0.034 0.000 0.808 51 A HN 0.270 nan 8.150 nan 0.000 0.449 52 V N -4.320 115.589 119.914 -0.009 0.000 3.596 52 V HA 0.574 4.694 4.120 -0.000 0.000 0.289 52 V C 1.209 177.281 176.094 -0.036 0.000 1.336 52 V CA 0.637 62.910 62.300 -0.045 0.000 1.137 52 V CB -0.660 31.104 31.823 -0.100 0.000 0.966 52 V HN 1.211 nan 8.190 nan 0.000 0.428 53 G N -0.620 108.193 108.800 0.022 0.000 2.211 53 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.201 53 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.201 53 G C 0.623 175.574 174.900 0.085 0.000 0.997 53 G CA -0.208 44.918 45.100 0.044 0.000 0.652 53 G HN 1.311 nan 8.290 nan 0.000 0.500 54 G N 0.717 109.573 108.800 0.093 0.000 2.484 54 G HA2 0.549 4.508 3.960 -0.000 0.000 0.235 54 G HA3 0.549 4.508 3.960 -0.000 0.000 0.235 54 G C 0.628 175.718 174.900 0.316 0.000 1.282 54 G CA 1.319 46.506 45.100 0.145 0.000 0.857 54 G HN 1.290 nan 8.290 nan 0.000 0.571 55 T N -1.343 113.403 114.554 0.321 0.000 2.893 55 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 55 T C 0.640 175.632 174.700 0.487 0.000 0.991 55 T CA -0.567 61.768 62.100 0.392 0.000 0.950 55 T CB 1.436 70.487 68.868 0.305 0.000 1.223 55 T HN 0.438 nan 8.240 nan 0.000 0.585 56 H N -0.834 118.386 119.070 0.251 0.000 2.648 56 H HA 0.480 5.036 4.556 -0.001 0.000 0.265 56 H C 0.055 175.484 175.328 0.168 0.000 0.961 56 H CA 0.044 56.258 56.048 0.276 0.000 1.185 56 H CB 0.367 30.131 29.762 0.003 0.000 1.449 56 H HN 0.388 nan 8.280 nan 0.000 0.523 57 K N -0.027 120.409 120.400 0.060 0.000 2.532 57 K HA 0.290 4.609 4.320 -0.000 0.000 0.265 57 K C -0.709 175.648 176.600 -0.404 0.000 0.948 57 K CA -0.961 55.044 56.287 -0.471 0.000 0.842 57 K CB 2.684 35.053 32.500 -0.219 0.000 1.392 57 K HN -0.103 nan 8.250 nan 0.000 0.436 58 M N 0.801 120.029 119.600 -0.621 0.000 2.240 58 M HA 0.097 4.576 4.480 -0.000 0.000 0.317 58 M C 0.889 177.146 176.300 -0.072 0.000 1.087 58 M CA 0.975 56.167 55.300 -0.179 0.000 1.176 58 M CB -0.247 32.277 32.600 -0.127 0.000 1.439 58 M HN 0.913 nan 8.290 nan 0.000 0.452 59 G N 2.889 111.698 108.800 0.015 0.000 2.415 59 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.283 59 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.283 59 G C 0.234 175.144 174.900 0.017 0.000 1.014 59 G CA 0.569 45.679 45.100 0.017 0.000 1.323 59 G HN 0.878 nan 8.290 nan 0.000 0.502 60 E N -0.724 119.505 120.200 0.048 0.000 3.091 60 E HA 0.144 4.494 4.350 -0.000 0.000 0.264 60 E C 0.639 177.281 176.600 0.070 0.000 1.170 60 E CA 0.016 56.446 56.400 0.050 0.000 1.898 60 E CB 0.744 30.479 29.700 0.057 0.000 2.460 60 E HN 0.357 nan 8.360 nan 0.000 1.009 61 K N 0.892 121.353 120.400 0.101 0.000 2.523 61 K HA 0.489 4.809 4.320 -0.000 0.000 0.257 61 K C -1.569 175.112 176.600 0.136 0.000 0.932 61 K CA -0.288 56.064 56.287 0.108 0.000 0.812 61 K CB 2.248 34.813 32.500 0.108 0.000 1.326 61 K HN -0.033 nan 8.250 nan 0.000 0.433 62 S N 2.520 118.300 115.700 0.133 0.000 2.648 62 S HA 0.656 5.126 4.470 -0.000 0.000 0.305 62 S C -1.095 173.622 174.600 0.194 0.000 1.094 62 S CA -0.816 57.480 58.200 0.160 0.000 0.983 62 S CB 0.982 64.261 63.200 0.132 0.000 1.101 62 S HN 0.440 nan 8.310 nan 0.000 0.514 63 L N 2.779 124.161 121.223 0.265 0.000 2.436 63 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 63 L C -2.514 174.639 176.870 0.472 0.000 0.974 63 L CA -2.084 52.970 54.840 0.356 0.000 0.826 63 L CB 2.640 44.987 42.059 0.480 0.000 1.291 63 L HN 0.399 nan 8.230 nan 0.000 0.406 64 P HA 0.110 nan 4.420 nan 0.000 0.278 64 P C 0.542 177.995 177.300 0.255 0.000 1.266 64 P CA -0.483 62.837 63.100 0.367 0.000 0.807 64 P CB 1.233 33.054 31.700 0.201 0.000 1.094 65 F N 1.375 121.108 119.950 -0.361 0.000 2.134 65 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 65 F C 2.631 178.325 175.800 -0.177 0.000 1.097 65 F CA 2.822 60.371 58.000 -0.752 0.000 1.264 65 F CB -0.932 37.424 39.000 -1.074 0.000 1.001 65 F HN 0.399 nan 8.300 nan 0.000 0.479 66 E N 0.353 120.509 120.200 -0.074 0.000 2.130 66 E HA -0.288 4.061 4.350 -0.000 0.000 0.196 66 E C 1.862 178.411 176.600 -0.086 0.000 0.998 66 E CA 1.876 58.238 56.400 -0.063 0.000 0.806 66 E CB -1.024 28.696 29.700 0.033 0.000 0.738 66 E HN 0.740 nan 8.360 nan 0.000 0.459 67 E N -1.828 118.368 120.200 -0.007 0.000 2.299 67 E HA 0.120 4.470 4.350 -0.000 0.000 0.193 67 E C 1.683 178.286 176.600 0.005 0.000 0.998 67 E CA 0.289 56.702 56.400 0.021 0.000 0.851 67 E CB -0.098 29.649 29.700 0.078 0.000 0.795 67 E HN 0.576 nan 8.360 nan 0.000 0.492 68 F N 0.980 120.817 119.950 -0.187 0.000 2.084 68 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 68 F C 2.082 177.753 175.800 -0.215 0.000 1.111 68 F CA 1.075 58.971 58.000 -0.173 0.000 1.224 68 F CB -0.247 38.623 39.000 -0.218 0.000 0.991 68 F HN -0.018 nan 8.300 nan 0.000 0.471 69 L N 0.017 121.100 121.223 -0.232 0.000 2.030 69 L HA -0.287 4.052 4.340 -0.000 0.000 0.222 69 L C -0.634 176.232 176.870 -0.006 0.000 1.082 69 L CA 2.129 56.870 54.840 -0.165 0.000 0.785 69 L CB -1.551 40.358 42.059 -0.249 0.000 0.895 69 L HN 0.111 nan 8.230 nan 0.000 0.439 70 P HA -0.154 nan 4.420 nan 0.000 0.214 70 P C 1.406 178.681 177.300 -0.043 0.000 1.162 70 P CA 1.850 64.933 63.100 -0.028 0.000 0.879 70 P CB -0.094 31.584 31.700 -0.036 0.000 0.786 71 A N -1.415 121.353 122.820 -0.087 0.000 1.940 71 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 71 A C 2.311 179.832 177.584 -0.104 0.000 1.176 71 A CA 1.718 53.672 52.037 -0.138 0.000 0.631 71 A CB -1.946 16.889 19.000 -0.274 0.000 0.814 71 A HN 0.166 nan 8.150 nan 0.000 0.446 72 Y N 0.786 120.988 120.300 -0.165 0.000 2.109 72 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 72 Y C 2.294 178.156 175.900 -0.063 0.000 1.131 72 Y CA 2.213 60.256 58.100 -0.094 0.000 1.121 72 Y CB -0.458 37.991 38.460 -0.018 0.000 0.987 72 Y HN 0.478 nan 8.280 nan 0.000 0.495 73 E N -0.517 119.679 120.200 -0.006 0.000 2.219 73 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 73 E C 2.308 178.821 176.600 -0.145 0.000 0.998 73 E CA 0.905 57.257 56.400 -0.080 0.000 0.818 73 E CB -0.487 29.221 29.700 0.013 0.000 0.741 73 E HN 0.682 nan 8.360 nan 0.000 0.477 74 G N 1.314 110.037 108.800 -0.128 0.000 2.404 74 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 74 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 74 G C 1.533 176.336 174.900 -0.162 0.000 1.174 74 G CA 0.243 45.271 45.100 -0.120 0.000 0.780 74 G HN 0.103 nan 8.290 nan 0.000 0.537 75 L N 0.319 121.410 121.223 -0.220 0.000 2.362 75 L HA 0.065 4.405 4.340 -0.000 0.000 0.219 75 L C 2.838 179.546 176.870 -0.270 0.000 1.134 75 L CA 0.349 55.050 54.840 -0.232 0.000 0.807 75 L CB -0.223 41.691 42.059 -0.243 0.000 0.927 75 L HN 0.257 nan 8.230 nan 0.000 0.447 76 M N -0.568 118.826 119.600 -0.343 0.000 2.419 76 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 76 M C 2.181 178.383 176.300 -0.163 0.000 1.082 76 M CA 1.646 56.769 55.300 -0.295 0.000 1.119 76 M CB -0.818 31.585 32.600 -0.329 0.000 1.398 76 M HN 0.446 nan 8.290 nan 0.000 0.453 77 D N 0.639 120.957 120.400 -0.138 0.000 2.162 77 D HA -0.031 4.609 4.640 -0.000 0.000 0.203 77 D C 1.175 177.427 176.300 -0.080 0.000 0.967 77 D CA 0.724 54.670 54.000 -0.091 0.000 0.840 77 D CB -0.725 40.029 40.800 -0.076 0.000 0.972 77 D HN 0.625 nan 8.370 nan 0.000 0.482 78 C N 0.411 119.657 119.300 -0.090 0.000 2.692 78 C HA 0.367 4.827 4.460 -0.000 0.000 0.409 78 C C 0.731 175.682 174.990 -0.065 0.000 1.284 78 C CA -0.851 58.122 59.018 -0.075 0.000 1.909 78 C CB -0.437 27.253 27.740 -0.084 0.000 2.713 78 C HN 0.619 nan 8.230 nan 0.000 0.649 79 E N 2.007 122.176 120.200 -0.053 0.000 2.415 79 E HA 0.419 4.768 4.350 -0.000 0.000 0.263 79 E C 0.179 176.754 176.600 -0.041 0.000 0.995 79 E CA 0.524 56.896 56.400 -0.046 0.000 0.915 79 E CB 0.528 30.202 29.700 -0.043 0.000 0.951 79 E HN 0.990 nan 8.360 nan 0.000 0.449 80 Q N 2.981 122.758 119.800 -0.038 0.000 2.293 80 Q HA 0.451 4.790 4.340 -0.000 0.000 0.261 80 Q C 0.185 176.161 176.000 -0.039 0.000 0.960 80 Q CA -0.289 55.501 55.803 -0.021 0.000 0.882 80 Q CB 1.644 30.373 28.738 -0.015 0.000 1.275 80 Q HN 0.784 nan 8.270 nan 0.000 0.445 81 G N 1.734 110.525 108.800 -0.014 0.000 2.441 81 G HA2 0.445 4.405 3.960 -0.000 0.000 0.243 81 G HA3 0.445 4.405 3.960 -0.000 0.000 0.243 81 G C 0.602 175.305 174.900 -0.329 0.000 1.281 81 G CA 0.602 45.580 45.100 -0.204 0.000 0.854 81 G HN 1.172 nan 8.290 nan 0.000 0.560 82 T N -0.486 113.785 114.554 -0.471 0.000 2.910 82 T HA 0.395 4.745 4.350 -0.000 0.000 0.279 82 T C 1.127 175.599 174.700 -0.380 0.000 0.989 82 T CA -0.595 61.342 62.100 -0.271 0.000 0.968 82 T CB 1.115 69.903 68.868 -0.134 0.000 1.135 82 T HN 0.333 nan 8.240 nan 0.000 0.562 83 F N 1.238 121.094 119.950 -0.157 0.000 2.113 83 F HA 0.146 4.673 4.527 -0.000 0.000 0.297 83 F C 2.578 178.368 175.800 -0.017 0.000 1.103 83 F CA 1.635 59.636 58.000 0.000 0.000 1.248 83 F CB -1.039 37.986 39.000 0.042 0.000 0.999 83 F HN 0.697 nan 8.300 nan 0.000 0.475 84 A N -0.136 122.623 122.820 -0.102 0.000 1.972 84 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 84 A C 1.966 179.427 177.584 -0.205 0.000 1.169 84 A CA 1.813 53.747 52.037 -0.172 0.000 0.635 84 A CB -0.907 18.080 19.000 -0.021 0.000 0.810 84 A HN 0.462 nan 8.150 nan 0.000 0.446 85 D N -1.006 119.229 120.400 -0.275 0.000 2.117 85 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 85 D C 1.625 177.809 176.300 -0.194 0.000 0.982 85 D CA 1.351 55.189 54.000 -0.271 0.000 0.828 85 D CB -0.360 40.206 40.800 -0.390 0.000 0.967 85 D HN 0.567 nan 8.370 nan 0.000 0.464 86 Y N 0.492 120.734 120.300 -0.097 0.000 2.200 86 Y HA -0.071 4.479 4.550 -0.001 0.000 0.290 86 Y C 2.428 178.315 175.900 -0.022 0.000 1.137 86 Y CA 0.448 58.510 58.100 -0.063 0.000 1.163 86 Y CB -0.599 37.866 38.460 0.008 0.000 0.988 86 Y HN -0.072 nan 8.280 nan 0.000 0.518 87 M N -0.061 119.524 119.600 -0.024 0.000 2.086 87 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 87 M C 1.995 178.304 176.300 0.016 0.000 1.067 87 M CA 1.461 56.746 55.300 -0.026 0.000 1.116 87 M CB -1.039 31.416 32.600 -0.242 0.000 1.348 87 M HN 0.228 nan 8.290 nan 0.000 0.407 88 E N 0.523 120.704 120.200 -0.031 0.000 2.058 88 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 88 E C 2.139 178.732 176.600 -0.011 0.000 0.997 88 E CA 1.623 58.012 56.400 -0.020 0.000 0.801 88 E CB -0.561 29.115 29.700 -0.041 0.000 0.746 88 E HN 0.493 nan 8.360 nan 0.000 0.450 89 A N 0.759 123.569 122.820 -0.017 0.000 1.883 89 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 89 A C 2.113 179.719 177.584 0.037 0.000 1.186 89 A CA 1.472 53.495 52.037 -0.023 0.000 0.624 89 A CB -0.897 18.061 19.000 -0.070 0.000 0.822 89 A HN 0.172 nan 8.150 nan 0.000 0.444 90 F N -0.036 119.895 119.950 -0.032 0.000 2.234 90 F HA -0.054 4.473 4.527 -0.001 0.000 0.299 90 F C 2.242 177.910 175.800 -0.221 0.000 1.087 90 F CA 1.575 59.454 58.000 -0.202 0.000 1.340 90 F CB -0.208 38.352 39.000 -0.734 0.000 1.031 90 F HN 0.143 nan 8.300 nan 0.000 0.500 91 K N -0.222 120.179 120.400 0.002 0.000 2.152 91 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 91 K C 2.078 178.700 176.600 0.036 0.000 1.048 91 K CA 1.830 58.143 56.287 0.042 0.000 0.933 91 K CB -0.399 32.134 32.500 0.056 0.000 0.721 91 K HN 0.392 nan 8.250 nan 0.000 0.447 92 T N -1.629 112.908 114.554 -0.028 0.000 2.881 92 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 92 T C 1.404 175.931 174.700 -0.287 0.000 1.068 92 T CA 0.988 62.966 62.100 -0.204 0.000 1.131 92 T CB -0.271 68.360 68.868 -0.395 0.000 0.871 92 T HN 0.065 nan 8.240 nan 0.000 0.479 93 F N 1.095 121.046 119.950 0.001 0.000 2.727 93 F HA 0.386 4.913 4.527 0.000 0.000 0.302 93 F C 0.764 176.607 175.800 0.073 0.000 1.097 93 F CA -1.021 57.002 58.000 0.039 0.000 1.330 93 F CB 0.074 39.114 39.000 0.066 0.000 1.084 93 F HN 0.109 nan 8.300 nan 0.000 0.578 94 D N 0.671 121.208 120.400 0.229 0.000 2.441 94 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 94 D C 1.304 177.700 176.300 0.160 0.000 1.156 94 D CA 0.047 54.188 54.000 0.237 0.000 0.896 94 D CB 0.509 41.492 40.800 0.305 0.000 1.028 94 D HN 0.105 nan 8.370 nan 0.000 0.509 95 R N 2.028 122.610 120.500 0.138 0.000 2.062 95 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 95 R C 1.432 177.788 176.300 0.093 0.000 1.136 95 R CA 1.053 57.208 56.100 0.092 0.000 0.948 95 R CB 0.027 30.372 30.300 0.076 0.000 0.845 95 R HN 0.300 nan 8.270 nan 0.000 0.430 96 E N 0.208 120.475 120.200 0.111 0.000 2.418 96 E HA -0.048 4.301 4.350 -0.000 0.000 0.197 96 E C 0.555 177.225 176.600 0.118 0.000 1.026 96 E CA 0.810 57.270 56.400 0.101 0.000 0.862 96 E CB -0.114 29.646 29.700 0.100 0.000 0.799 96 E HN 0.451 nan 8.360 nan 0.000 0.518 97 G N 1.011 109.900 108.800 0.149 0.000 2.323 97 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.292 97 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.292 97 G C 0.680 175.669 174.900 0.148 0.000 1.040 97 G CA 0.698 45.889 45.100 0.152 0.000 0.942 97 G HN 0.301 nan 8.290 nan 0.000 0.506 98 Q N -1.160 118.752 119.800 0.186 0.000 2.350 98 Q HA 0.314 4.654 4.340 -0.000 0.000 0.225 98 Q C 1.961 177.996 176.000 0.059 0.000 0.878 98 Q CA 1.252 57.169 55.803 0.189 0.000 0.935 98 Q CB 0.860 29.785 28.738 0.313 0.000 1.099 98 Q HN 1.651 nan 8.270 nan 0.000 0.527 99 G N 0.473 109.244 108.800 -0.049 0.000 2.154 99 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.186 99 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.186 99 G C -0.311 173.977 174.900 -1.020 0.000 1.000 99 G CA -0.451 44.235 45.100 -0.690 0.000 0.664 99 G HN 0.166 nan 8.290 nan 0.000 0.513 100 F N -0.018 119.867 119.950 -0.109 0.000 2.492 100 F HA 0.855 5.382 4.527 -0.001 0.000 0.327 100 F C 0.362 176.278 175.800 0.193 0.000 1.079 100 F CA -1.145 56.849 58.000 -0.010 0.000 0.967 100 F CB 2.050 41.042 39.000 -0.013 0.000 1.169 100 F HN 0.078 nan 8.300 nan 0.000 0.472 101 I N 1.629 122.405 120.570 0.344 0.000 2.692 101 I HA 0.318 4.487 4.170 -0.000 0.000 0.293 101 I C -0.625 175.591 176.117 0.165 0.000 1.200 101 I CA -0.543 60.914 61.300 0.262 0.000 1.036 101 I CB 1.886 40.038 38.000 0.253 0.000 1.258 101 I HN 0.662 nan 8.210 nan 0.000 0.421 102 S N 4.559 120.331 115.700 0.121 0.000 2.579 102 S HA 0.205 4.675 4.470 -0.000 0.000 0.275 102 S C 1.269 175.889 174.600 0.034 0.000 1.345 102 S CA 0.240 58.482 58.200 0.069 0.000 1.031 102 S CB 1.471 64.702 63.200 0.051 0.000 0.892 102 S HN 0.921 nan 8.310 nan 0.000 0.529 103 G N 1.821 110.625 108.800 0.006 0.000 2.469 103 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.219 103 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.219 103 G C 1.572 176.462 174.900 -0.016 0.000 1.150 103 G CA 0.902 45.984 45.100 -0.030 0.000 0.763 103 G HN 1.182 nan 8.290 nan 0.000 0.561 104 A N 0.733 123.557 122.820 0.006 0.000 1.902 104 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 104 A C 2.167 179.781 177.584 0.050 0.000 1.181 104 A CA 2.128 54.179 52.037 0.023 0.000 0.623 104 A CB -0.467 18.545 19.000 0.020 0.000 0.818 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 E N -0.534 119.695 120.200 0.048 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.000 0.000 0.191 105 E C 1.864 178.491 176.600 0.046 0.000 0.985 105 E CA 1.295 57.735 56.400 0.067 0.000 0.801 105 E CB -0.273 29.470 29.700 0.072 0.000 0.750 105 E HN 0.418 nan 8.360 nan 0.000 0.452 106 L N 1.480 122.715 121.223 0.021 0.000 2.012 106 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 106 L C 2.452 179.317 176.870 -0.009 0.000 1.073 106 L CA 2.205 57.050 54.840 0.008 0.000 0.748 106 L CB -0.639 41.380 42.059 -0.067 0.000 0.891 106 L HN 0.095 nan 8.230 nan 0.000 0.431 107 R N -1.817 118.676 120.500 -0.013 0.000 2.096 107 R HA -0.257 4.083 4.340 -0.000 0.000 0.235 107 R C 2.456 178.752 176.300 -0.006 0.000 1.127 107 R CA 1.672 57.764 56.100 -0.013 0.000 0.968 107 R CB -0.467 29.829 30.300 -0.007 0.000 0.861 107 R HN 0.677 nan 8.270 nan 0.000 0.440 108 H N -0.099 118.946 119.070 -0.040 0.000 2.319 108 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 108 H C 1.831 177.123 175.328 -0.060 0.000 1.092 108 H CA 2.292 58.319 56.048 -0.034 0.000 1.302 108 H CB -0.187 29.563 29.762 -0.019 0.000 1.373 108 H HN 0.030 nan 8.280 nan 0.000 0.497 109 V N 0.682 120.494 119.914 -0.170 0.000 2.332 109 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 109 V C 2.676 178.641 176.094 -0.215 0.000 1.055 109 V CA 1.949 64.087 62.300 -0.270 0.000 1.038 109 V CB -0.616 30.949 31.823 -0.431 0.000 0.651 109 V HN 0.418 nan 8.190 nan 0.000 0.450 110 L N 0.409 121.554 121.223 -0.131 0.000 2.156 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 110 L C 2.563 179.380 176.870 -0.088 0.000 1.095 110 L CA 1.888 56.682 54.840 -0.077 0.000 0.770 110 L CB -0.807 41.249 42.059 -0.004 0.000 0.914 110 L HN 0.584 nan 8.230 nan 0.000 0.439 111 T N -4.436 110.049 114.554 -0.115 0.000 3.037 111 T HA 0.238 4.588 4.350 -0.000 0.000 0.251 111 T C 1.395 176.012 174.700 -0.139 0.000 1.079 111 T CA 0.542 62.582 62.100 -0.100 0.000 1.067 111 T CB 0.491 69.319 68.868 -0.068 0.000 0.948 111 T HN 0.217 nan 8.240 nan 0.000 0.496 112 A N 0.275 122.940 122.820 -0.258 0.000 2.287 112 A HA 0.648 4.968 4.320 -0.000 0.000 0.214 112 A C 0.687 178.162 177.584 -0.182 0.000 1.228 112 A CA -0.324 51.556 52.037 -0.261 0.000 0.939 112 A CB 0.287 19.002 19.000 -0.475 0.000 0.992 112 A HN 0.440 nan 8.150 nan 0.000 0.502 113 L N -1.831 119.289 121.223 -0.172 0.000 2.335 113 L HA 0.636 4.976 4.340 -0.000 0.000 0.268 113 L C 1.568 178.406 176.870 -0.053 0.000 1.016 113 L CA -0.322 54.472 54.840 -0.075 0.000 0.805 113 L CB 0.657 42.693 42.059 -0.039 0.000 1.311 113 L HN 0.503 nan 8.230 nan 0.000 0.456 114 G N 0.800 109.586 108.800 -0.024 0.000 2.602 114 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.317 114 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.317 114 G C -0.061 174.829 174.900 -0.017 0.000 1.327 114 G CA 0.018 45.106 45.100 -0.020 0.000 0.971 114 G HN 0.727 nan 8.290 nan 0.000 0.540 115 E N 1.822 122.009 120.200 -0.020 0.000 1.941 115 E HA 0.293 4.643 4.350 -0.000 0.000 0.275 115 E C 0.757 177.344 176.600 -0.021 0.000 1.113 115 E CA -0.331 56.063 56.400 -0.011 0.000 0.878 115 E CB 0.345 30.032 29.700 -0.022 0.000 1.070 115 E HN 0.383 nan 8.360 nan 0.000 0.399 116 R N 1.925 122.415 120.500 -0.017 0.000 2.644 116 R HA 0.005 4.344 4.340 -0.000 0.000 0.265 116 R C 0.235 176.524 176.300 -0.018 0.000 0.985 116 R CA 0.505 56.588 56.100 -0.027 0.000 1.097 116 R CB 0.319 30.606 30.300 -0.021 0.000 0.931 116 R HN 0.395 nan 8.270 nan 0.000 0.419 117 L N 0.630 121.839 121.223 -0.024 0.000 2.313 117 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 117 L C 0.472 177.339 176.870 -0.006 0.000 1.010 117 L CA -0.752 54.080 54.840 -0.012 0.000 0.814 117 L CB 2.007 44.059 42.059 -0.011 0.000 1.304 117 L HN 0.774 nan 8.230 nan 0.000 0.441 118 S N -1.899 113.804 115.700 0.005 0.000 2.693 118 S HA 0.198 4.668 4.470 -0.000 0.000 0.276 118 S C 0.365 174.968 174.600 0.004 0.000 1.192 118 S CA -0.765 57.440 58.200 0.008 0.000 0.994 118 S CB 1.449 64.660 63.200 0.019 0.000 1.012 118 S HN 0.587 nan 8.310 nan 0.000 0.550 119 D N 0.983 121.385 120.400 0.005 0.000 2.264 119 D HA -0.001 4.638 4.640 -0.000 0.000 0.208 119 D C 2.187 178.490 176.300 0.004 0.000 0.966 119 D CA 1.525 55.526 54.000 0.002 0.000 0.864 119 D CB -0.264 40.538 40.800 0.004 0.000 0.933 119 D HN 0.877 nan 8.370 nan 0.000 0.499 120 E N 1.059 121.264 120.200 0.008 0.000 2.076 120 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 120 E C 1.748 178.353 176.600 0.009 0.000 0.979 120 E CA 0.979 57.384 56.400 0.009 0.000 0.807 120 E CB -0.538 29.169 29.700 0.012 0.000 0.761 120 E HN 0.091 nan 8.360 nan 0.000 0.454 121 D N -0.074 120.332 120.400 0.011 0.000 2.178 121 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 121 D C 1.963 178.274 176.300 0.019 0.000 0.980 121 D CA 1.213 55.220 54.000 0.013 0.000 0.842 121 D CB 0.086 40.893 40.800 0.010 0.000 0.948 121 D HN 0.317 nan 8.370 nan 0.000 0.472 122 V N 0.893 120.816 119.914 0.015 0.000 2.379 122 V HA -0.172 3.947 4.120 -0.000 0.000 0.245 122 V C 1.742 177.841 176.094 0.007 0.000 1.044 122 V CA 1.480 63.791 62.300 0.018 0.000 1.036 122 V CB -0.353 31.470 31.823 0.000 0.000 0.664 122 V HN 0.078 nan 8.190 nan 0.000 0.453 123 D N -0.038 120.362 120.400 0.001 0.000 2.097 123 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 123 D C 2.154 178.456 176.300 0.004 0.000 0.989 123 D CA 1.556 55.553 54.000 -0.004 0.000 0.827 123 D CB -0.177 40.622 40.800 -0.003 0.000 0.966 123 D HN 0.552 nan 8.370 nan 0.000 0.456 124 E N -0.179 120.027 120.200 0.009 0.000 2.058 124 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 124 E C 2.111 178.725 176.600 0.023 0.000 0.997 124 E CA 0.654 57.060 56.400 0.011 0.000 0.801 124 E CB -0.112 29.593 29.700 0.008 0.000 0.746 124 E HN 0.129 nan 8.360 nan 0.000 0.450 125 I N 0.666 121.262 120.570 0.043 0.000 2.394 125 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 125 I C 1.915 178.105 176.117 0.122 0.000 1.136 125 I CA 0.970 62.322 61.300 0.086 0.000 1.425 125 I CB -0.005 38.075 38.000 0.134 0.000 1.079 125 I HN 0.201 nan 8.210 nan 0.000 0.425 126 I N 0.712 121.321 120.570 0.064 0.000 2.226 126 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 126 I C 2.794 178.921 176.117 0.017 0.000 1.100 126 I CA 1.710 63.014 61.300 0.007 0.000 1.374 126 I CB -0.847 37.113 38.000 -0.068 0.000 1.057 126 I HN 0.233 nan 8.210 nan 0.000 0.413 127 K N 0.571 120.978 120.400 0.012 0.000 2.057 127 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 127 K C 1.979 178.587 176.600 0.014 0.000 1.050 127 K CA 1.171 57.463 56.287 0.008 0.000 0.935 127 K CB -1.090 31.412 32.500 0.003 0.000 0.715 127 K HN 0.135 nan 8.250 nan 0.000 0.439 128 L N 2.096 123.329 121.223 0.016 0.000 2.131 128 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 128 L C 2.532 179.408 176.870 0.009 0.000 1.092 128 L CA 2.705 57.546 54.840 0.002 0.000 0.759 128 L CB -1.018 41.032 42.059 -0.014 0.000 0.903 128 L HN 0.718 nan 8.230 nan 0.000 0.435 129 T N -4.497 110.087 114.554 0.051 0.000 3.081 129 T HA 0.134 4.483 4.350 -0.000 0.000 0.250 129 T C 0.891 175.627 174.700 0.061 0.000 1.100 129 T CA 0.737 62.880 62.100 0.072 0.000 1.038 129 T CB -0.448 68.530 68.868 0.184 0.000 0.962 129 T HN 0.449 nan 8.240 nan 0.000 0.516 130 D N 0.187 120.611 120.400 0.039 0.000 2.772 130 D HA -0.121 4.519 4.640 -0.000 0.000 0.233 130 D C 0.049 176.361 176.300 0.019 0.000 1.143 130 D CA 0.783 54.796 54.000 0.021 0.000 0.700 130 D CB -2.395 38.414 40.800 0.016 0.000 1.076 130 D HN 0.649 nan 8.370 nan 0.000 0.430 131 L N 0.111 121.344 121.223 0.016 0.000 2.360 131 L HA 0.492 4.832 4.340 -0.000 0.000 0.276 131 L C 0.657 177.498 176.870 -0.048 0.000 1.121 131 L CA 0.133 54.960 54.840 -0.021 0.000 0.845 131 L CB 1.176 43.169 42.059 -0.110 0.000 1.143 131 L HN 0.559 nan 8.230 nan 0.000 0.452 132 Q N 3.769 123.550 119.800 -0.032 0.000 2.394 132 Q HA 0.541 4.881 4.340 -0.000 0.000 0.273 132 Q C -1.435 174.555 176.000 -0.017 0.000 1.089 132 Q CA -0.882 54.905 55.803 -0.026 0.000 0.812 132 Q CB 1.995 30.727 28.738 -0.010 0.000 1.353 132 Q HN 0.685 nan 8.270 nan 0.000 0.438 133 E N 1.458 121.649 120.200 -0.015 0.000 2.242 133 E HA 0.238 4.588 4.350 -0.000 0.000 0.275 133 E C -0.827 175.780 176.600 0.012 0.000 1.002 133 E CA -0.760 55.643 56.400 0.005 0.000 0.841 133 E CB 0.848 30.545 29.700 -0.005 0.000 1.109 133 E HN 0.679 nan 8.360 nan 0.000 0.394 134 D N 1.674 122.090 120.400 0.027 0.000 2.274 134 D HA -0.098 4.542 4.640 -0.000 0.000 0.256 134 D C 0.933 177.223 176.300 -0.016 0.000 1.274 134 D CA -0.380 53.622 54.000 0.004 0.000 0.998 134 D CB 0.311 41.102 40.800 -0.015 0.000 1.139 134 D HN 0.355 nan 8.370 nan 0.000 0.540 135 L N -0.701 120.505 121.223 -0.030 0.000 2.201 135 L HA -0.078 4.261 4.340 -0.000 0.000 0.212 135 L C 2.196 179.046 176.870 -0.034 0.000 1.105 135 L CA 1.290 56.113 54.840 -0.029 0.000 0.775 135 L CB -0.876 41.164 42.059 -0.031 0.000 0.913 135 L HN 0.392 nan 8.230 nan 0.000 0.440 136 E N -0.003 120.166 120.200 -0.050 0.000 2.358 136 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 136 E C 1.589 178.171 176.600 -0.030 0.000 1.010 136 E CA 0.878 57.247 56.400 -0.050 0.000 0.856 136 E CB -0.231 29.419 29.700 -0.084 0.000 0.795 136 E HN 0.414 nan 8.360 nan 0.000 0.504 137 G N 1.488 110.276 108.800 -0.021 0.000 2.140 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.211 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.211 137 G C -0.323 174.583 174.900 0.011 0.000 1.013 137 G CA 0.109 45.205 45.100 -0.007 0.000 0.705 137 G HN 0.341 nan 8.290 nan 0.000 0.508 138 N N -1.109 117.608 118.700 0.027 0.000 2.459 138 N HA 0.778 5.518 4.740 -0.000 0.000 0.288 138 N C 0.068 175.677 175.510 0.165 0.000 1.186 138 N CA -0.199 52.911 53.050 0.100 0.000 0.917 138 N CB 2.572 41.125 38.487 0.110 0.000 1.219 138 N HN 0.752 nan 8.380 nan 0.000 0.525 139 V N -2.171 117.854 119.914 0.184 0.000 3.074 139 V HA 0.608 4.728 4.120 -0.000 0.000 0.314 139 V C -0.791 175.262 176.094 -0.069 0.000 1.117 139 V CA -0.929 61.414 62.300 0.072 0.000 1.014 139 V CB 2.018 33.800 31.823 -0.067 0.000 1.057 139 V HN 0.409 nan 8.190 nan 0.000 0.438 140 K N 2.069 122.315 120.400 -0.256 0.000 2.257 140 K HA 0.326 4.645 4.320 -0.000 0.000 0.270 140 K C 0.489 176.844 176.600 -0.408 0.000 1.098 140 K CA -0.311 55.616 56.287 -0.600 0.000 0.943 140 K CB 0.396 32.588 32.500 -0.514 0.000 1.316 140 K HN 0.967 nan 8.250 nan 0.000 0.447 141 Y N 0.344 120.443 120.300 -0.335 0.000 2.315 141 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 141 Y C 1.682 177.431 175.900 -0.253 0.000 1.154 141 Y CA 1.078 58.930 58.100 -0.412 0.000 1.229 141 Y CB -0.062 37.884 38.460 -0.856 0.000 0.980 141 Y HN 0.605 nan 8.280 nan 0.000 0.540 142 E N 0.904 120.985 120.200 -0.198 0.000 2.150 142 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 142 E C 1.161 177.810 176.600 0.082 0.000 0.985 142 E CA 1.362 57.782 56.400 0.033 0.000 0.814 142 E CB -0.049 29.623 29.700 -0.047 0.000 0.752 142 E HN 0.579 nan 8.360 nan 0.000 0.466 143 D N 0.110 120.504 120.400 -0.010 0.000 2.123 143 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 143 D C 1.660 178.017 176.300 0.095 0.000 0.976 143 D CA 0.596 54.614 54.000 0.028 0.000 0.831 143 D CB -0.400 40.394 40.800 -0.010 0.000 0.974 143 D HN 0.205 nan 8.370 nan 0.000 0.469 144 F N 1.987 121.897 119.950 -0.066 0.000 2.134 144 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 144 F C 2.178 177.973 175.800 -0.009 0.000 1.097 144 F CA 0.800 58.767 58.000 -0.056 0.000 1.264 144 F CB -0.485 38.452 39.000 -0.105 0.000 1.001 144 F HN -0.244 nan 8.300 nan 0.000 0.479 145 V N 0.542 120.413 119.914 -0.070 0.000 2.407 145 V HA -0.309 3.810 4.120 -0.000 0.000 0.248 145 V C 2.404 178.499 176.094 0.003 0.000 1.055 145 V CA 2.127 64.378 62.300 -0.083 0.000 1.049 145 V CB -0.659 31.265 31.823 0.169 0.000 0.662 145 V HN 0.281 nan 8.190 nan 0.000 0.455 146 K N -0.401 120.048 120.400 0.082 0.000 2.057 146 K HA -0.129 4.190 4.320 -0.000 0.000 0.206 146 K C 2.312 178.893 176.600 -0.030 0.000 1.050 146 K CA 0.970 57.288 56.287 0.051 0.000 0.935 146 K CB -0.147 32.375 32.500 0.037 0.000 0.715 146 K HN 0.266 nan 8.250 nan 0.000 0.439 147 K N 0.649 121.012 120.400 -0.062 0.000 2.057 147 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 147 K C 2.159 178.677 176.600 -0.136 0.000 1.050 147 K CA 0.942 57.186 56.287 -0.073 0.000 0.935 147 K CB -0.455 32.034 32.500 -0.018 0.000 0.715 147 K HN -0.009 nan 8.250 nan 0.000 0.439 148 V N 1.702 121.457 119.914 -0.265 0.000 2.307 148 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 148 V C 2.410 178.414 176.094 -0.150 0.000 1.045 148 V CA 1.570 63.703 62.300 -0.279 0.000 1.024 148 V CB -0.427 31.101 31.823 -0.491 0.000 0.651 148 V HN 0.277 nan 8.190 nan 0.000 0.449 149 M N -0.227 119.318 119.600 -0.092 0.000 2.374 149 M HA -0.083 4.396 4.480 -0.000 0.000 0.264 149 M C 2.151 178.445 176.300 -0.009 0.000 1.067 149 M CA 1.669 56.969 55.300 -0.000 0.000 1.103 149 M CB -0.445 32.216 32.600 0.101 0.000 1.402 149 M HN 0.410 nan 8.290 nan 0.000 0.444 150 A N 0.342 123.142 122.820 -0.033 0.000 2.072 150 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 150 A C 1.257 178.821 177.584 -0.033 0.000 1.156 150 A CA 0.982 53.002 52.037 -0.027 0.000 0.701 150 A CB -0.541 18.441 19.000 -0.031 0.000 0.816 150 A HN 0.551 nan 8.150 nan 0.000 0.458 151 G N -1.522 107.241 108.800 -0.062 0.000 2.707 151 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.686 151 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.686 151 G C -1.422 173.375 174.900 -0.171 0.000 1.315 151 G CA -0.333 44.714 45.100 -0.088 0.000 0.832 151 G HN 0.077 nan 8.290 nan 0.000 0.573 152 P HA -0.008 nan 4.420 nan 0.000 0.218 152 P C 0.231 177.059 177.300 -0.787 0.000 1.148 152 P CA 1.426 64.162 63.100 -0.607 0.000 0.822 152 P CB -0.010 31.171 31.700 -0.866 0.000 0.784 153 Y N 0.521 120.823 120.300 0.004 0.000 2.919 153 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 153 Y C -1.385 174.516 175.900 0.001 0.000 1.045 153 Y CA -3.211 54.891 58.100 0.004 0.000 1.218 153 Y CB -0.783 37.681 38.460 0.006 0.000 1.137 153 Y HN 0.055 nan 8.280 nan 0.000 0.577 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.121 63.100 0.035 0.000 0.800 154 P CB 0.000 31.702 31.700 0.004 0.000 0.726