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 3kiu_1_e DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.251 176.300 -0.081 0.000 2.045 5 D CA 0.000 54.032 54.000 0.053 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 F N 1.188 121.151 119.950 0.022 0.000 2.982 6 F HA 0.392 4.919 4.527 0.000 0.000 0.227 6 F C 2.184 177.996 175.800 0.020 0.000 1.432 6 F CA -0.742 57.270 58.000 0.020 0.000 0.946 6 F CB -0.611 38.403 39.000 0.022 0.000 1.994 6 F HN 0.369 nan 8.300 nan 0.000 0.462 7 E N 0.427 120.792 120.200 0.275 0.000 1.998 7 E HA -0.082 4.268 4.350 0.000 0.000 0.195 7 E C -0.517 176.149 176.600 0.111 0.000 0.994 7 E CA 1.450 57.935 56.400 0.142 0.000 0.835 7 E CB -0.046 29.720 29.700 0.110 0.000 0.786 7 E HN 0.373 nan 8.360 nan 0.000 0.467 8 E N -0.564 119.693 120.200 0.095 0.000 7.104 8 E HA -0.168 4.182 4.350 0.000 0.000 0.195 8 E C -1.355 175.279 176.600 0.057 0.000 1.022 8 E CA 0.332 56.776 56.400 0.075 0.000 1.596 8 E CB -0.740 29.011 29.700 0.084 0.000 0.920 8 E HN 0.138 nan 8.360 nan 0.000 0.283 9 K N 5.721 126.150 120.400 0.049 0.000 2.640 9 K HA 0.275 4.595 4.320 0.000 0.000 0.245 9 K C 0.342 176.968 176.600 0.043 0.000 0.962 9 K CA -0.781 55.531 56.287 0.041 0.000 0.896 9 K CB 0.706 33.227 32.500 0.035 0.000 1.147 9 K HN 0.417 nan 8.250 nan 0.000 0.445 10 M N 5.016 124.644 119.600 0.047 0.000 2.238 10 M HA 0.108 4.588 4.480 0.000 0.000 0.350 10 M C -0.108 176.221 176.300 0.047 0.000 1.321 10 M CA 0.440 55.773 55.300 0.055 0.000 1.097 10 M CB 0.409 33.044 32.600 0.058 0.000 1.713 10 M HN 0.613 nan 8.290 nan 0.000 0.455 11 I N 3.174 123.773 120.570 0.049 0.000 2.558 11 I HA 0.020 4.190 4.170 0.000 0.000 0.229 11 I C 0.920 177.058 176.117 0.034 0.000 1.060 11 I CA 0.462 61.781 61.300 0.031 0.000 1.396 11 I CB -0.145 37.863 38.000 0.014 0.000 1.207 11 I HN 0.731 nan 8.210 nan 0.000 0.423 12 L N -0.044 121.205 121.223 0.042 0.000 2.303 12 L HA 0.606 4.946 4.340 0.000 0.000 0.266 12 L C -0.829 176.099 176.870 0.097 0.000 1.011 12 L CA -0.579 54.290 54.840 0.049 0.000 0.818 12 L CB 1.709 43.777 42.059 0.014 0.000 1.326 12 L HN 0.187 nan 8.230 nan 0.000 0.435 13 I N 2.535 123.168 120.570 0.105 0.000 2.649 13 I HA 0.314 4.484 4.170 0.000 0.000 0.275 13 I C -0.078 176.136 176.117 0.162 0.000 1.153 13 I CA -0.452 60.941 61.300 0.155 0.000 1.069 13 I CB 1.027 39.111 38.000 0.141 0.000 1.227 13 I HN 0.766 nan 8.210 nan 0.000 0.505 14 R N 4.084 124.677 120.500 0.155 0.000 2.500 14 R HA 0.529 4.869 4.340 0.000 0.000 0.275 14 R C -0.030 176.318 176.300 0.081 0.000 1.051 14 R CA -0.759 55.403 56.100 0.103 0.000 1.088 14 R CB 1.476 31.817 30.300 0.068 0.000 1.063 14 R HN 0.435 nan 8.270 nan 0.000 0.511 15 R N 2.521 123.000 120.500 -0.035 0.000 2.937 15 R HA 0.079 4.419 4.340 0.000 0.000 0.264 15 R C -0.188 176.023 176.300 -0.148 0.000 1.334 15 R CA -0.186 55.742 56.100 -0.288 0.000 1.516 15 R CB 0.399 30.448 30.300 -0.417 0.000 1.187 15 R HN 0.948 nan 8.270 nan 0.000 0.609 16 T N -0.219 114.288 114.554 -0.078 0.000 2.652 16 T HA 0.495 4.845 4.350 0.000 0.000 0.345 16 T C 0.261 174.923 174.700 -0.063 0.000 1.051 16 T CA 0.043 62.121 62.100 -0.037 0.000 1.021 16 T CB 1.058 69.932 68.868 0.010 0.000 1.141 16 T HN 0.548 nan 8.240 nan 0.000 0.518 17 A N 0.528 123.290 122.820 -0.097 0.000 2.583 17 A HA 0.660 4.980 4.320 0.000 0.000 0.292 17 A C -0.986 176.486 177.584 -0.186 0.000 1.045 17 A CA -1.192 50.713 52.037 -0.220 0.000 0.672 17 A CB 1.018 19.765 19.000 -0.423 0.000 1.283 17 A HN 1.226 nan 8.150 nan 0.000 0.419 18 R N 1.262 121.628 120.500 -0.224 0.000 2.621 18 R HA 0.755 5.095 4.340 0.000 0.000 0.284 18 R C -0.569 175.627 176.300 -0.174 0.000 0.998 18 R CA -0.906 55.105 56.100 -0.149 0.000 0.895 18 R CB 1.208 31.456 30.300 -0.086 0.000 1.195 18 R HN 0.573 nan 8.270 nan 0.000 0.450 19 M N 1.567 121.089 119.600 -0.130 0.000 2.036 19 M HA 0.242 4.722 4.480 0.000 0.000 0.276 19 M C -0.082 176.168 176.300 -0.083 0.000 1.262 19 M CA 0.589 55.821 55.300 -0.115 0.000 1.097 19 M CB 0.498 33.048 32.600 -0.083 0.000 1.386 19 M HN 0.749 nan 8.290 nan 0.000 0.482 20 Q N 0.202 119.964 119.800 -0.064 0.000 3.038 20 Q HA 0.239 4.579 4.340 0.000 0.000 0.198 20 Q C -1.569 174.413 176.000 -0.030 0.000 0.992 20 Q CA -0.172 55.607 55.803 -0.041 0.000 1.158 20 Q CB 0.662 29.377 28.738 -0.037 0.000 1.893 20 Q HN 0.927 nan 8.270 nan 0.000 0.561 21 A N 1.483 124.290 122.820 -0.020 0.000 2.617 21 A HA 0.264 4.584 4.320 0.000 0.000 0.232 21 A C 1.458 179.036 177.584 -0.009 0.000 1.027 21 A CA 2.438 54.467 52.037 -0.013 0.000 0.806 21 A CB -0.679 18.316 19.000 -0.008 0.000 0.908 21 A HN 2.076 nan 8.150 nan 0.000 0.484 22 G N 0.850 109.647 108.800 -0.006 0.000 2.347 22 G HA2 0.199 4.159 3.960 0.000 0.000 0.247 22 G HA3 0.199 4.159 3.960 0.000 0.000 0.247 22 G C 1.498 176.399 174.900 0.001 0.000 1.037 22 G CA 1.156 46.257 45.100 0.001 0.000 0.622 22 G HN 3.071 nan 8.290 nan 0.000 0.521 23 G N -1.061 107.732 108.800 -0.012 0.000 2.336 23 G HA2 0.645 4.605 3.960 0.000 0.000 0.286 23 G HA3 0.645 4.605 3.960 0.000 0.000 0.286 23 G C -1.057 173.804 174.900 -0.064 0.000 1.269 23 G CA 0.142 45.231 45.100 -0.019 0.000 0.873 23 G HN 1.210 nan 8.290 nan 0.000 0.494 24 R N -0.078 120.357 120.500 -0.108 0.000 2.437 24 R HA 0.804 5.144 4.340 0.000 0.000 0.310 24 R C -0.389 175.667 176.300 -0.407 0.000 0.955 24 R CA -0.902 55.031 56.100 -0.278 0.000 0.851 24 R CB 2.576 32.651 30.300 -0.375 0.000 1.161 24 R HN 0.519 nan 8.270 nan 0.000 0.446 25 R N 2.235 122.527 120.500 -0.346 0.000 2.573 25 R HA 0.493 4.833 4.340 0.000 0.000 0.272 25 R C -0.889 175.196 176.300 -0.359 0.000 1.009 25 R CA -0.227 55.776 56.100 -0.161 0.000 1.059 25 R CB 0.794 31.085 30.300 -0.016 0.000 1.112 25 R HN 0.531 nan 8.270 nan 0.000 0.517 26 F N 0.332 120.275 119.950 -0.011 0.000 2.914 26 F HA 0.678 5.205 4.527 0.000 0.000 0.379 26 F C -0.191 175.599 175.800 -0.015 0.000 1.324 26 F CA -0.920 57.041 58.000 -0.065 0.000 1.112 26 F CB 0.623 39.523 39.000 -0.165 0.000 1.574 26 F HN 0.316 nan 8.300 nan 0.000 0.483 27 R N -0.126 120.485 120.500 0.184 0.000 5.084 27 R HA 0.322 4.662 4.340 0.000 0.000 0.244 27 R C -2.574 173.798 176.300 0.120 0.000 0.947 27 R CA -0.480 55.756 56.100 0.227 0.000 1.334 27 R CB 0.244 30.628 30.300 0.141 0.000 1.209 27 R HN 0.393 nan 8.270 nan 0.000 0.675 28 F N 1.255 121.251 119.950 0.076 0.000 2.507 28 F HA 0.767 5.294 4.527 0.000 0.000 0.327 28 F C 1.099 176.926 175.800 0.045 0.000 1.068 28 F CA -0.384 57.659 58.000 0.071 0.000 0.965 28 F CB 2.159 41.187 39.000 0.047 0.000 1.192 28 F HN 0.564 nan 8.300 nan 0.000 0.476 29 G N -0.173 108.797 108.800 0.282 0.000 2.568 29 G HA2 0.797 4.757 3.960 0.000 0.000 0.313 29 G HA3 0.797 4.757 3.960 0.000 0.000 0.313 29 G C -1.900 173.173 174.900 0.288 0.000 1.227 29 G CA -0.995 44.240 45.100 0.225 0.000 0.979 29 G HN 0.941 nan 8.290 nan 0.000 0.486 30 A N 0.245 123.226 122.820 0.268 0.000 2.513 30 A HA 0.606 4.926 4.320 0.000 0.000 0.296 30 A C -1.344 176.488 177.584 0.412 0.000 1.052 30 A CA -0.440 51.761 52.037 0.274 0.000 0.714 30 A CB 1.205 20.281 19.000 0.127 0.000 1.279 30 A HN 0.725 nan 8.150 nan 0.000 0.397 31 L N 3.060 124.479 121.223 0.327 0.000 2.272 31 L HA 0.688 5.028 4.340 0.000 0.000 0.289 31 L C -1.142 175.813 176.870 0.142 0.000 1.032 31 L CA -0.720 54.272 54.840 0.255 0.000 0.810 31 L CB 1.542 43.648 42.059 0.079 0.000 1.205 31 L HN 0.529 nan 8.230 nan 0.000 0.422 32 V N 5.216 125.208 119.914 0.130 0.000 2.525 32 V HA 0.367 4.487 4.120 0.000 0.000 0.299 32 V C -0.104 176.028 176.094 0.062 0.000 1.034 32 V CA -0.672 61.680 62.300 0.086 0.000 0.863 32 V CB 2.193 34.067 31.823 0.085 0.000 0.999 32 V HN 0.400 nan 8.190 nan 0.000 0.423 33 V N 5.263 125.202 119.914 0.041 0.000 2.539 33 V HA 0.715 4.835 4.120 0.000 0.000 0.292 33 V C -0.081 176.019 176.094 0.011 0.000 1.045 33 V CA -0.397 61.913 62.300 0.017 0.000 0.945 33 V CB 1.810 33.640 31.823 0.011 0.000 0.993 33 V HN 0.636 nan 8.190 nan 0.000 0.464 34 V N 2.754 122.652 119.914 -0.025 0.000 3.087 34 V HA 1.044 5.164 4.120 0.000 0.000 0.306 34 V C -0.169 175.856 176.094 -0.115 0.000 1.187 34 V CA 0.560 62.842 62.300 -0.031 0.000 0.999 34 V CB 2.207 34.016 31.823 -0.024 0.000 1.049 34 V HN 1.288 nan 8.190 nan 0.000 0.431 35 G N 3.438 112.227 108.800 -0.018 0.000 2.338 35 G HA2 0.385 4.345 3.960 0.000 0.000 0.295 35 G HA3 0.385 4.345 3.960 0.000 0.000 0.295 35 G C -0.779 174.317 174.900 0.326 0.000 1.461 35 G CA 0.307 45.409 45.100 0.004 0.000 0.817 35 G HN 0.895 nan 8.290 nan 0.000 0.556 36 D N -0.419 120.260 120.400 0.465 0.000 2.129 36 D HA 0.242 4.882 4.640 0.000 0.000 0.220 36 D C 1.169 177.559 176.300 0.150 0.000 0.988 36 D CA 0.640 54.822 54.000 0.305 0.000 0.904 36 D CB 0.093 41.047 40.800 0.256 0.000 1.018 36 D HN 0.607 nan 8.370 nan 0.000 0.444 37 R N -1.814 118.757 120.500 0.118 0.000 2.487 37 R HA -0.003 4.337 4.340 0.000 0.000 0.250 37 R C -0.546 175.791 176.300 0.061 0.000 0.607 37 R CA -0.024 56.119 56.100 0.072 0.000 0.858 37 R CB -0.840 29.494 30.300 0.056 0.000 1.378 37 R HN 0.064 nan 8.270 nan 0.000 0.573 38 Q N -0.568 119.276 119.800 0.075 0.000 2.112 38 Q HA 0.273 4.613 4.340 0.000 0.000 0.222 38 Q C 0.889 176.924 176.000 0.057 0.000 0.798 38 Q CA 0.777 56.617 55.803 0.060 0.000 1.060 38 Q CB 1.882 30.659 28.738 0.064 0.000 1.184 38 Q HN 0.532 nan 8.270 nan 0.000 0.475 39 G N 1.649 110.480 108.800 0.053 0.000 2.134 39 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 39 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 39 G C -0.085 174.838 174.900 0.039 0.000 0.993 39 G CA -0.420 44.704 45.100 0.040 0.000 0.669 39 G HN 0.185 nan 8.290 nan 0.000 0.519 40 R N -0.365 120.167 120.500 0.053 0.000 2.476 40 R HA 0.664 5.004 4.340 0.000 0.000 0.305 40 R C -0.505 175.769 176.300 -0.044 0.000 0.965 40 R CA -0.472 55.646 56.100 0.030 0.000 0.867 40 R CB 2.608 32.979 30.300 0.119 0.000 1.176 40 R HN 0.577 nan 8.270 nan 0.000 0.447 41 V N -0.958 118.895 119.914 -0.103 0.000 3.048 41 V HA 0.879 4.999 4.120 0.000 0.000 0.303 41 V C -0.271 175.727 176.094 -0.161 0.000 1.214 41 V CA -1.101 61.109 62.300 -0.150 0.000 0.984 41 V CB 2.120 33.900 31.823 -0.071 0.000 1.054 41 V HN 0.831 nan 8.190 nan 0.000 0.430 42 G N 1.550 110.237 108.800 -0.188 0.000 2.571 42 G HA2 0.709 4.669 3.960 0.000 0.000 0.304 42 G HA3 0.709 4.669 3.960 0.000 0.000 0.304 42 G C -1.974 172.881 174.900 -0.074 0.000 1.314 42 G CA -0.873 44.145 45.100 -0.138 0.000 0.975 42 G HN 1.009 nan 8.290 nan 0.000 0.485 43 L N 1.697 122.897 121.223 -0.038 0.000 2.325 43 L HA 0.868 5.208 4.340 0.000 0.000 0.281 43 L C 0.157 177.058 176.870 0.052 0.000 1.004 43 L CA -0.625 54.225 54.840 0.018 0.000 0.823 43 L CB 1.605 43.688 42.059 0.039 0.000 1.236 43 L HN 0.707 nan 8.230 nan 0.000 0.415 44 G N 4.119 112.976 108.800 0.094 0.000 2.723 44 G HA2 0.482 4.442 3.960 0.000 0.000 0.295 44 G HA3 0.482 4.442 3.960 0.000 0.000 0.295 44 G C -2.037 172.967 174.900 0.173 0.000 1.464 44 G CA -0.379 44.792 45.100 0.119 0.000 1.012 44 G HN 0.450 nan 8.290 nan 0.000 0.522 45 F N 2.927 122.864 119.950 -0.020 0.000 2.444 45 F HA 0.795 5.322 4.527 0.000 0.000 0.342 45 F C 0.149 175.850 175.800 -0.165 0.000 1.121 45 F CA -1.086 56.893 58.000 -0.035 0.000 0.997 45 F CB 2.141 41.153 39.000 0.020 0.000 1.130 45 F HN 0.619 nan 8.300 nan 0.000 0.454 46 G N 4.942 113.284 108.800 -0.764 0.000 2.662 46 G HA2 0.548 4.508 3.960 0.000 0.000 0.302 46 G HA3 0.548 4.508 3.960 0.000 0.000 0.302 46 G C -1.836 172.672 174.900 -0.653 0.000 1.389 46 G CA -1.023 43.669 45.100 -0.680 0.000 0.998 46 G HN 0.518 nan 8.290 nan 0.000 0.502 47 K N 0.274 120.373 120.400 -0.502 0.000 2.130 47 K HA 0.841 5.162 4.320 0.000 0.000 0.268 47 K C -0.088 176.479 176.600 -0.056 0.000 0.983 47 K CA -0.256 55.883 56.287 -0.247 0.000 0.893 47 K CB 2.200 34.603 32.500 -0.162 0.000 1.066 47 K HN 0.861 nan 8.250 nan 0.000 0.450 48 A N 2.766 125.607 122.820 0.035 0.000 2.577 48 A HA 0.448 4.768 4.320 0.000 0.000 0.297 48 A C -2.476 175.192 177.584 0.140 0.000 1.060 48 A CA -1.293 50.785 52.037 0.069 0.000 0.697 48 A CB 1.059 20.082 19.000 0.038 0.000 1.281 48 A HN 0.475 nan 8.150 nan 0.000 0.402 49 P HA -0.043 nan 4.420 nan 0.000 0.231 49 P C -0.004 177.373 177.300 0.128 0.000 1.154 49 P CA 1.718 64.924 63.100 0.176 0.000 0.762 49 P CB 0.322 32.089 31.700 0.112 0.000 0.790 50 E N -2.768 117.419 120.200 -0.021 0.000 2.352 50 E HA 0.164 4.514 4.350 0.000 0.000 0.280 50 E C 0.758 177.137 176.600 -0.369 0.000 0.930 50 E CA -0.549 55.667 56.400 -0.307 0.000 0.765 50 E CB 0.766 30.354 29.700 -0.187 0.000 1.219 50 E HN -0.371 nan 8.360 nan 0.000 0.434 51 V N 3.923 123.444 119.914 -0.655 0.000 2.215 51 V HA -0.202 3.918 4.120 0.000 0.000 0.249 51 V C -1.138 174.858 176.094 -0.163 0.000 1.054 51 V CA 2.390 64.456 62.300 -0.390 0.000 1.012 51 V CB -1.585 30.013 31.823 -0.375 0.000 0.639 51 V HN 0.674 nan 8.190 nan 0.000 0.448 52 P HA -0.144 nan 4.420 nan 0.000 0.215 52 P C 2.017 179.290 177.300 -0.046 0.000 1.157 52 P CA 1.463 64.520 63.100 -0.071 0.000 0.874 52 P CB -0.160 31.498 31.700 -0.069 0.000 0.790 53 L N -1.443 119.746 121.223 -0.058 0.000 2.129 53 L HA -0.242 4.098 4.340 0.000 0.000 0.212 53 L C 2.385 179.254 176.870 -0.002 0.000 1.087 53 L CA 1.649 56.473 54.840 -0.026 0.000 0.757 53 L CB -1.058 40.983 42.059 -0.031 0.000 0.896 53 L HN -0.013 nan 8.230 nan 0.000 0.434 54 A N -0.043 122.768 122.820 -0.016 0.000 1.826 54 A HA -0.125 4.195 4.320 0.000 0.000 0.214 54 A C 2.253 179.849 177.584 0.019 0.000 1.212 54 A CA 1.573 53.612 52.037 0.002 0.000 0.605 54 A CB -0.988 18.018 19.000 0.010 0.000 0.861 54 A HN 0.159 nan 8.150 nan 0.000 0.447 55 V N -0.344 119.583 119.914 0.021 0.000 2.370 55 V HA -0.367 3.753 4.120 0.000 0.000 0.252 55 V C 2.569 178.698 176.094 0.059 0.000 1.068 55 V CA 2.328 64.654 62.300 0.044 0.000 1.061 55 V CB -1.300 30.545 31.823 0.037 0.000 0.656 55 V HN 0.564 nan 8.190 nan 0.000 0.455 56 Q N 1.018 120.845 119.800 0.045 0.000 1.998 56 Q HA -0.275 4.065 4.340 0.000 0.000 0.209 56 Q C 2.380 178.437 176.000 0.096 0.000 1.002 56 Q CA 2.495 58.331 55.803 0.054 0.000 0.858 56 Q CB -0.366 28.390 28.738 0.032 0.000 0.932 56 Q HN 0.718 nan 8.270 nan 0.000 0.416 57 K N -0.148 120.323 120.400 0.119 0.000 2.074 57 K HA -0.167 4.153 4.320 0.000 0.000 0.209 57 K C 2.063 178.857 176.600 0.324 0.000 1.048 57 K CA 1.304 57.718 56.287 0.211 0.000 0.926 57 K CB -0.316 32.365 32.500 0.302 0.000 0.713 57 K HN 0.264 nan 8.250 nan 0.000 0.444 58 A N 1.510 124.463 122.820 0.223 0.000 1.986 58 A HA -0.173 4.147 4.320 0.000 0.000 0.220 58 A C 2.307 179.999 177.584 0.180 0.000 1.171 58 A CA 2.117 54.268 52.037 0.191 0.000 0.640 58 A CB -1.297 17.768 19.000 0.107 0.000 0.811 58 A HN 0.473 nan 8.150 nan 0.000 0.451 59 G N -1.192 107.697 108.800 0.149 0.000 2.666 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.215 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.215 59 G C 1.471 176.467 174.900 0.159 0.000 1.294 59 G CA 1.242 46.422 45.100 0.133 0.000 0.811 59 G HN 0.549 nan 8.290 nan 0.000 0.594 60 Y N 0.973 121.266 120.300 -0.011 0.000 2.132 60 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 60 Y C 2.598 178.447 175.900 -0.084 0.000 1.193 60 Y CA 1.616 59.666 58.100 -0.084 0.000 1.157 60 Y CB -0.908 37.438 38.460 -0.189 0.000 0.966 60 Y HN 0.318 nan 8.280 nan 0.000 0.511 61 Y N -0.339 119.850 120.300 -0.184 0.000 2.114 61 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 61 Y C 2.844 178.654 175.900 -0.151 0.000 1.143 61 Y CA 1.661 59.598 58.100 -0.273 0.000 1.135 61 Y CB -1.351 37.013 38.460 -0.160 0.000 0.980 61 Y HN 0.183 nan 8.280 nan 0.000 0.499 62 A N 0.694 123.580 122.820 0.110 0.000 1.859 62 A HA -0.319 4.001 4.320 0.000 0.000 0.218 62 A C 2.267 179.832 177.584 -0.032 0.000 1.209 62 A CA 2.587 54.644 52.037 0.034 0.000 0.639 62 A CB -0.901 18.119 19.000 0.034 0.000 0.835 62 A HN 0.491 nan 8.150 nan 0.000 0.450 63 R N -1.010 119.479 120.500 -0.017 0.000 2.159 63 R HA -0.113 4.227 4.340 0.000 0.000 0.237 63 R C 2.022 178.309 176.300 -0.022 0.000 1.131 63 R CA 1.375 57.453 56.100 -0.035 0.000 0.982 63 R CB -0.291 30.063 30.300 0.090 0.000 0.868 63 R HN 0.532 nan 8.270 nan 0.000 0.453 64 R N 1.414 121.890 120.500 -0.039 0.000 2.535 64 R HA -0.009 4.331 4.340 0.000 0.000 0.233 64 R C -0.769 175.499 176.300 -0.054 0.000 1.202 64 R CA 0.225 56.286 56.100 -0.063 0.000 1.205 64 R CB -0.246 29.928 30.300 -0.209 0.000 1.153 64 R HN 0.054 nan 8.270 nan 0.000 0.512 65 N N -0.109 118.557 118.700 -0.057 0.000 3.547 65 N HA 0.102 4.842 4.740 0.000 0.000 0.203 65 N C -1.494 173.965 175.510 -0.085 0.000 1.410 65 N CA -0.285 52.725 53.050 -0.066 0.000 0.811 65 N CB 0.492 38.938 38.487 -0.068 0.000 1.665 65 N HN -0.000 nan 8.380 nan 0.000 0.686 66 M N 0.780 120.329 119.600 -0.085 0.000 2.791 66 M HA 0.705 5.185 4.480 0.000 0.000 0.286 66 M C -1.143 175.117 176.300 -0.067 0.000 1.238 66 M CA -1.270 53.968 55.300 -0.105 0.000 0.762 66 M CB 2.040 34.542 32.600 -0.163 0.000 1.758 66 M HN 0.071 nan 8.290 nan 0.000 0.447 67 V N 0.510 120.389 119.914 -0.057 0.000 3.147 67 V HA 0.276 4.396 4.120 0.000 0.000 0.299 67 V C -1.591 174.496 176.094 -0.012 0.000 1.302 67 V CA -0.672 61.610 62.300 -0.030 0.000 1.015 67 V CB 2.452 34.256 31.823 -0.032 0.000 1.086 67 V HN 0.908 nan 8.190 nan 0.000 0.437 68 E N 4.078 124.278 120.200 0.001 0.000 2.406 68 E HA 0.264 4.614 4.350 0.000 0.000 0.258 68 E C -1.022 175.586 176.600 0.012 0.000 1.043 68 E CA -0.135 56.273 56.400 0.012 0.000 0.929 68 E CB 1.088 30.797 29.700 0.015 0.000 0.969 68 E HN 0.456 nan 8.360 nan 0.000 0.462 69 V N 6.918 126.842 119.914 0.016 0.000 2.204 69 V HA 0.170 4.290 4.120 0.000 0.000 0.264 69 V C -1.745 174.364 176.094 0.025 0.000 1.106 69 V CA -1.602 60.709 62.300 0.017 0.000 0.947 69 V CB 0.725 32.556 31.823 0.013 0.000 1.164 69 V HN 0.773 nan 8.190 nan 0.000 0.461 70 P HA -0.126 nan 4.420 nan 0.000 0.198 70 P C 0.545 177.865 177.300 0.033 0.000 1.238 70 P CA 0.444 63.562 63.100 0.031 0.000 0.841 70 P CB -0.193 31.529 31.700 0.038 0.000 1.579 71 L N -0.134 121.107 121.223 0.029 0.000 2.498 71 L HA -0.053 4.287 4.340 0.000 0.000 0.293 71 L C 1.046 177.932 176.870 0.026 0.000 1.271 71 L CA 0.954 55.810 54.840 0.027 0.000 0.831 71 L CB -0.333 41.741 42.059 0.026 0.000 1.091 71 L HN 0.191 nan 8.230 nan 0.000 0.535 72 Q N 0.784 120.599 119.800 0.024 0.000 2.476 72 Q HA 0.185 4.525 4.340 0.000 0.000 0.236 72 Q C -0.242 175.769 176.000 0.019 0.000 0.844 72 Q CA -0.275 55.541 55.803 0.021 0.000 0.972 72 Q CB 1.318 30.070 28.738 0.023 0.000 1.498 72 Q HN 0.764 nan 8.270 nan 0.000 0.454 73 N N 0.919 119.629 118.700 0.016 0.000 2.885 73 N HA -0.331 4.409 4.740 0.000 0.000 0.215 73 N C 0.776 176.295 175.510 0.015 0.000 0.893 73 N CA 0.927 53.986 53.050 0.015 0.000 1.147 73 N CB -0.770 37.725 38.487 0.014 0.000 0.967 73 N HN 0.798 nan 8.380 nan 0.000 0.601 74 G N -1.569 107.242 108.800 0.017 0.000 2.672 74 G HA2 -0.151 3.809 3.960 0.000 0.000 0.197 74 G HA3 -0.151 3.809 3.960 0.000 0.000 0.197 74 G C 0.141 175.051 174.900 0.017 0.000 0.995 74 G CA 0.735 45.845 45.100 0.017 0.000 0.754 74 G HN 0.476 nan 8.290 nan 0.000 0.505 75 T N -0.384 114.181 114.554 0.018 0.000 4.030 75 T HA 0.777 5.127 4.350 0.000 0.000 0.282 75 T C 0.279 174.993 174.700 0.023 0.000 1.102 75 T CA 0.592 62.703 62.100 0.018 0.000 1.138 75 T CB 0.502 69.381 68.868 0.019 0.000 2.308 75 T HN 0.588 nan 8.240 nan 0.000 0.456 76 I N 0.824 121.411 120.570 0.029 0.000 2.913 76 I HA 0.383 4.553 4.170 0.000 0.000 0.302 76 I C -1.682 174.478 176.117 0.072 0.000 1.246 76 I CA -2.586 58.739 61.300 0.042 0.000 1.010 76 I CB 2.692 40.705 38.000 0.023 0.000 1.259 76 I HN 0.414 nan 8.210 nan 0.000 0.434 77 P HA -0.142 nan 4.420 nan 0.000 0.215 77 P C -0.313 177.124 177.300 0.228 0.000 1.157 77 P CA 1.747 64.933 63.100 0.144 0.000 0.874 77 P CB 0.075 31.865 31.700 0.151 0.000 0.790 78 H N -2.454 116.619 119.070 0.005 0.000 2.883 78 H HA 0.470 5.026 4.556 0.000 0.000 0.277 78 H C -1.238 174.093 175.328 0.005 0.000 1.451 78 H CA -1.061 54.989 56.048 0.005 0.000 1.157 78 H CB -0.062 29.703 29.762 0.005 0.000 1.851 78 H HN -0.171 nan 8.280 nan 0.000 0.566 79 E N 1.708 121.808 120.200 -0.167 0.000 2.197 79 E HA 0.578 4.928 4.350 0.000 0.000 0.281 79 E C 0.292 176.716 176.600 -0.293 0.000 0.995 79 E CA -0.667 55.613 56.400 -0.200 0.000 0.808 79 E CB 1.597 31.260 29.700 -0.062 0.000 1.093 79 E HN 0.687 nan 8.360 nan 0.000 0.394 80 I N -2.417 118.010 120.570 -0.237 0.000 3.174 80 I HA 0.656 4.826 4.170 0.000 0.000 0.313 80 I C -1.040 175.028 176.117 -0.082 0.000 1.155 80 I CA -1.277 59.922 61.300 -0.168 0.000 0.977 80 I CB 2.548 40.431 38.000 -0.195 0.000 1.248 80 I HN 0.350 nan 8.210 nan 0.000 0.453 81 E N 2.309 122.482 120.200 -0.045 0.000 2.272 81 E HA 0.714 5.064 4.350 0.000 0.000 0.269 81 E C -1.565 175.033 176.600 -0.002 0.000 0.877 81 E CA -0.933 55.456 56.400 -0.019 0.000 0.755 81 E CB 3.290 32.984 29.700 -0.010 0.000 1.192 81 E HN 0.430 nan 8.360 nan 0.000 0.422 82 V N 2.199 122.121 119.914 0.012 0.000 2.808 82 V HA 0.258 4.378 4.120 0.000 0.000 0.308 82 V C -0.972 175.157 176.094 0.058 0.000 1.099 82 V CA -0.818 61.503 62.300 0.036 0.000 0.920 82 V CB 2.237 34.083 31.823 0.039 0.000 1.014 82 V HN 0.658 nan 8.190 nan 0.000 0.425 83 E N 3.575 123.817 120.200 0.071 0.000 2.145 83 E HA 0.372 4.722 4.350 0.000 0.000 0.262 83 E C -1.476 175.203 176.600 0.133 0.000 0.883 83 E CA -0.493 55.953 56.400 0.077 0.000 0.748 83 E CB 2.090 31.808 29.700 0.031 0.000 1.140 83 E HN 0.517 nan 8.360 nan 0.000 0.417 84 F N 3.825 123.782 119.950 0.012 0.000 2.309 84 F HA 0.438 4.965 4.527 0.000 0.000 0.366 84 F C 0.798 176.609 175.800 0.018 0.000 1.104 84 F CA 0.319 58.335 58.000 0.028 0.000 1.179 84 F CB -0.024 39.013 39.000 0.061 0.000 1.437 84 F HN 0.708 nan 8.300 nan 0.000 0.528 85 G N 3.734 112.322 108.800 -0.354 0.000 2.509 85 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 85 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 85 G C 0.693 175.513 174.900 -0.133 0.000 1.152 85 G CA 0.051 44.965 45.100 -0.311 0.000 0.951 85 G HN 1.301 nan 8.290 nan 0.000 0.559 86 A N -0.200 122.559 122.820 -0.101 0.000 2.251 86 A HA 0.623 4.943 4.320 0.000 0.000 0.209 86 A C 1.240 178.809 177.584 -0.026 0.000 1.187 86 A CA 1.721 53.725 52.037 -0.055 0.000 0.823 86 A CB -0.188 18.781 19.000 -0.052 0.000 0.846 86 A HN 1.481 nan 8.150 nan 0.000 0.486 87 S N 0.314 116.010 115.700 -0.006 0.000 2.480 87 S HA 0.505 4.976 4.470 0.000 0.000 0.286 87 S C -0.230 174.400 174.600 0.051 0.000 1.180 87 S CA -0.569 57.649 58.200 0.030 0.000 1.075 87 S CB 1.455 64.694 63.200 0.066 0.000 0.996 87 S HN 0.508 nan 8.310 nan 0.000 0.487 88 K N 2.394 122.813 120.400 0.032 0.000 2.385 88 K HA 0.756 5.076 4.320 0.000 0.000 0.248 88 K C -1.556 175.058 176.600 0.023 0.000 0.955 88 K CA -0.777 55.529 56.287 0.031 0.000 0.816 88 K CB 1.518 34.027 32.500 0.015 0.000 1.250 88 K HN 0.666 nan 8.250 nan 0.000 0.434 89 I N 2.702 123.283 120.570 0.019 0.000 2.802 89 I HA 0.396 4.566 4.170 0.000 0.000 0.298 89 I C -1.697 174.417 176.117 -0.005 0.000 1.176 89 I CA -0.968 60.336 61.300 0.006 0.000 1.025 89 I CB 2.255 40.259 38.000 0.006 0.000 1.243 89 I HN 0.386 nan 8.210 nan 0.000 0.424 90 V N 7.040 126.947 119.914 -0.012 0.000 2.448 90 V HA 0.510 4.630 4.120 0.000 0.000 0.295 90 V C -0.765 175.313 176.094 -0.027 0.000 1.025 90 V CA -0.675 61.613 62.300 -0.021 0.000 0.859 90 V CB 1.549 33.362 31.823 -0.016 0.000 0.988 90 V HN 0.371 nan 8.190 nan 0.000 0.431 91 L N 4.495 125.693 121.223 -0.043 0.000 2.342 91 L HA 0.601 4.941 4.340 0.000 0.000 0.276 91 L C -0.273 176.563 176.870 -0.057 0.000 0.997 91 L CA -0.269 54.542 54.840 -0.047 0.000 0.838 91 L CB 1.345 43.368 42.059 -0.060 0.000 1.224 91 L HN 0.716 nan 8.230 nan 0.000 0.416 92 K N 5.888 126.267 120.400 -0.035 0.000 2.376 92 K HA 0.531 4.851 4.320 0.000 0.000 0.257 92 K C -2.522 174.070 176.600 -0.013 0.000 0.939 92 K CA -1.662 54.609 56.287 -0.026 0.000 0.809 92 K CB 2.432 34.923 32.500 -0.016 0.000 1.121 92 K HN 0.225 nan 8.250 nan 0.000 0.425 93 P HA 0.026 nan 4.420 nan 0.000 0.267 93 P C -1.290 176.016 177.300 0.010 0.000 1.205 93 P CA -0.108 62.998 63.100 0.010 0.000 0.765 93 P CB 1.214 32.931 31.700 0.027 0.000 0.828 94 A N 3.399 126.225 122.820 0.009 0.000 2.365 94 A HA 0.684 5.004 4.320 0.000 0.000 0.318 94 A C 0.079 177.669 177.584 0.010 0.000 1.091 94 A CA -0.785 51.257 52.037 0.008 0.000 0.763 94 A CB 1.299 20.303 19.000 0.005 0.000 1.248 94 A HN 0.604 nan 8.150 nan 0.000 0.442 95 A N 2.815 125.641 122.820 0.010 0.000 2.406 95 A HA 0.587 4.907 4.320 0.000 0.000 0.243 95 A C -2.340 175.249 177.584 0.009 0.000 1.082 95 A CA -1.025 51.018 52.037 0.010 0.000 0.786 95 A CB -0.747 18.259 19.000 0.009 0.000 1.029 95 A HN 0.591 nan 8.150 nan 0.000 0.495 96 P HA 0.190 nan 4.420 nan 0.000 0.264 96 P C 0.901 178.205 177.300 0.007 0.000 1.179 96 P CA 2.150 65.255 63.100 0.008 0.000 0.763 96 P CB 0.377 32.082 31.700 0.008 0.000 0.806 97 G N 1.263 110.068 108.800 0.007 0.000 2.132 97 G HA2 -0.245 3.715 3.960 0.000 0.000 0.234 97 G HA3 -0.245 3.715 3.960 0.000 0.000 0.234 97 G C 0.852 175.755 174.900 0.006 0.000 0.989 97 G CA 0.506 45.610 45.100 0.006 0.000 0.676 97 G HN 0.501 nan 8.290 nan 0.000 0.522 98 T N -0.428 114.130 114.554 0.006 0.000 2.980 98 T HA 0.518 4.868 4.350 0.000 0.000 0.239 98 T C 1.556 176.259 174.700 0.005 0.000 1.011 98 T CA 1.868 63.971 62.100 0.005 0.000 1.171 98 T CB 0.060 68.931 68.868 0.005 0.000 0.873 98 T HN 2.180 nan 8.240 nan 0.000 0.431 99 G N 1.057 109.860 108.800 0.005 0.000 2.663 99 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 99 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 99 G C -0.401 174.502 174.900 0.004 0.000 1.288 99 G CA -0.629 44.474 45.100 0.005 0.000 0.836 99 G HN 1.024 nan 8.290 nan 0.000 0.584 100 V N -0.614 119.303 119.914 0.004 0.000 2.389 100 V HA 0.660 4.780 4.120 0.000 0.000 0.264 100 V C 0.946 177.041 176.094 0.001 0.000 1.049 100 V CA -0.698 61.604 62.300 0.003 0.000 0.932 100 V CB 0.999 32.824 31.823 0.003 0.000 1.011 100 V HN 1.377 nan 8.190 nan 0.000 0.475 101 I N 3.174 123.744 120.570 -0.000 0.000 2.347 101 I HA 0.934 5.104 4.170 0.000 0.000 0.283 101 I C -0.047 176.068 176.117 -0.003 0.000 1.058 101 I CA -0.440 60.860 61.300 -0.001 0.000 1.202 101 I CB 0.103 38.102 38.000 -0.001 0.000 1.386 101 I HN 0.889 nan 8.210 nan 0.000 0.475 102 A N 3.771 126.589 122.820 -0.004 0.000 2.581 102 A HA 0.874 5.194 4.320 0.000 0.000 0.290 102 A C -0.110 177.471 177.584 -0.006 0.000 1.119 102 A CA -0.224 51.810 52.037 -0.006 0.000 0.670 102 A CB 0.901 19.897 19.000 -0.007 0.000 1.280 102 A HN 0.797 nan 8.150 nan 0.000 0.425 103 G N -1.167 107.628 108.800 -0.008 0.000 2.563 103 G HA2 0.589 4.549 3.960 0.000 0.000 0.283 103 G HA3 0.589 4.549 3.960 0.000 0.000 0.283 103 G C 1.196 176.090 174.900 -0.009 0.000 1.309 103 G CA 0.511 45.606 45.100 -0.009 0.000 1.022 103 G HN 1.858 nan 8.290 nan 0.000 0.501 104 A N -0.876 121.939 122.820 -0.009 0.000 1.912 104 A HA -0.158 4.162 4.320 0.000 0.000 0.217 104 A C 2.621 180.198 177.584 -0.011 0.000 1.309 104 A CA 3.093 55.125 52.037 -0.008 0.000 0.726 104 A CB -1.289 17.706 19.000 -0.008 0.000 0.840 104 A HN 0.923 nan 8.150 nan 0.000 0.473 105 V N 1.770 121.673 119.914 -0.019 0.000 2.226 105 V HA -0.275 3.845 4.120 0.000 0.000 0.254 105 V C 0.253 176.335 176.094 -0.021 0.000 1.065 105 V CA 2.931 65.215 62.300 -0.027 0.000 1.039 105 V CB -2.150 29.646 31.823 -0.046 0.000 0.653 105 V HN 0.643 nan 8.190 nan 0.000 0.450 106 P HA -0.209 nan 4.420 nan 0.000 0.218 106 P C 1.580 178.875 177.300 -0.010 0.000 1.148 106 P CA 1.876 64.967 63.100 -0.015 0.000 0.822 106 P CB -0.029 31.663 31.700 -0.014 0.000 0.784 107 R N 0.548 121.043 120.500 -0.007 0.000 2.089 107 R HA -0.082 4.258 4.340 0.000 0.000 0.222 107 R C 2.403 178.703 176.300 -0.000 0.000 1.151 107 R CA 1.855 57.954 56.100 -0.003 0.000 0.908 107 R CB -1.326 28.974 30.300 -0.001 0.000 0.813 107 R HN -0.026 nan 8.270 nan 0.000 0.440 108 A N 1.297 124.118 122.820 0.002 0.000 1.886 108 A HA -0.344 3.976 4.320 0.000 0.000 0.240 108 A C 2.222 179.809 177.584 0.005 0.000 1.875 108 A CA 2.570 54.611 52.037 0.006 0.000 0.760 108 A CB -1.383 17.621 19.000 0.006 0.000 0.849 108 A HN 0.551 nan 8.150 nan 0.000 0.505 109 I N -0.614 119.955 120.570 -0.001 0.000 2.044 109 I HA -0.335 3.836 4.170 0.000 0.000 0.234 109 I C 2.477 178.593 176.117 -0.002 0.000 1.031 109 I CA 2.016 63.313 61.300 -0.004 0.000 1.305 109 I CB -0.618 37.376 38.000 -0.010 0.000 1.026 109 I HN 0.407 nan 8.210 nan 0.000 0.392 110 L N 0.214 121.436 121.223 -0.002 0.000 2.151 110 L HA -0.276 4.064 4.340 0.000 0.000 0.215 110 L C 2.555 179.430 176.870 0.007 0.000 1.084 110 L CA 1.478 56.318 54.840 0.001 0.000 0.764 110 L CB -0.862 41.196 42.059 -0.001 0.000 0.891 110 L HN 0.414 nan 8.230 nan 0.000 0.435 111 E N 0.314 120.520 120.200 0.009 0.000 2.006 111 E HA -0.188 4.162 4.350 0.000 0.000 0.192 111 E C 2.308 178.921 176.600 0.022 0.000 0.993 111 E CA 1.119 57.528 56.400 0.015 0.000 0.808 111 E CB -0.191 29.519 29.700 0.015 0.000 0.764 111 E HN 0.495 nan 8.360 nan 0.000 0.449 112 L N 0.591 121.828 121.223 0.023 0.000 2.191 112 L HA -0.112 4.228 4.340 0.000 0.000 0.212 112 L C 2.503 179.392 176.870 0.032 0.000 1.103 112 L CA 0.763 55.624 54.840 0.034 0.000 0.769 112 L CB -0.690 41.387 42.059 0.030 0.000 0.908 112 L HN 0.099 nan 8.230 nan 0.000 0.438 113 A N 0.268 123.098 122.820 0.017 0.000 2.172 113 A HA 0.131 4.451 4.320 0.000 0.000 0.216 113 A C 1.684 179.284 177.584 0.027 0.000 1.154 113 A CA 0.993 53.039 52.037 0.015 0.000 0.701 113 A CB -0.605 18.397 19.000 0.005 0.000 0.789 113 A HN 0.588 nan 8.150 nan 0.000 0.465 114 G N -1.402 107.416 108.800 0.029 0.000 2.325 114 G HA2 -0.074 3.886 3.960 0.000 0.000 0.248 114 G HA3 -0.074 3.886 3.960 0.000 0.000 0.248 114 G C -0.219 174.695 174.900 0.023 0.000 1.108 114 G CA -0.032 45.087 45.100 0.031 0.000 0.881 114 G HN 0.878 nan 8.290 nan 0.000 0.494 115 V N 0.123 120.048 119.914 0.019 0.000 2.435 115 V HA 0.632 4.752 4.120 0.000 0.000 0.290 115 V C 1.271 177.373 176.094 0.014 0.000 1.030 115 V CA 0.365 62.674 62.300 0.015 0.000 0.881 115 V CB 1.542 33.371 31.823 0.011 0.000 0.983 115 V HN 0.373 nan 8.190 nan 0.000 0.445 116 T N 1.507 116.069 114.554 0.013 0.000 2.925 116 T HA 0.105 4.456 4.350 0.000 0.000 0.245 116 T C 0.096 174.802 174.700 0.010 0.000 1.025 116 T CA 0.662 62.769 62.100 0.012 0.000 1.149 116 T CB 0.147 69.022 68.868 0.012 0.000 0.866 116 T HN 0.745 nan 8.240 nan 0.000 0.437 117 D N 0.623 121.029 120.400 0.009 0.000 2.696 117 D HA 0.599 5.239 4.640 0.000 0.000 0.251 117 D C -1.248 175.056 176.300 0.007 0.000 1.188 117 D CA -0.338 53.667 54.000 0.008 0.000 0.876 117 D CB 2.540 43.345 40.800 0.008 0.000 1.334 117 D HN 0.148 nan 8.370 nan 0.000 0.540 118 I N 1.280 121.852 120.570 0.004 0.000 2.753 118 I HA 0.259 4.429 4.170 0.000 0.000 0.291 118 I C -2.002 174.114 176.117 -0.002 0.000 1.425 118 I CA -0.424 60.877 61.300 0.001 0.000 1.039 118 I CB 1.901 39.900 38.000 -0.001 0.000 1.349 118 I HN 0.298 nan 8.210 nan 0.000 0.430 119 L N 6.284 127.504 121.223 -0.004 0.000 2.334 119 L HA 0.807 5.147 4.340 0.000 0.000 0.277 119 L C -0.218 176.647 176.870 -0.010 0.000 1.075 119 L CA -0.359 54.477 54.840 -0.005 0.000 0.804 119 L CB 1.683 43.739 42.059 -0.005 0.000 1.174 119 L HN 0.783 nan 8.230 nan 0.000 0.438 120 T N -0.345 114.203 114.554 -0.009 0.000 2.889 120 T HA 0.638 4.988 4.350 0.000 0.000 0.315 120 T C -0.977 173.717 174.700 -0.009 0.000 1.291 120 T CA -1.004 61.090 62.100 -0.011 0.000 1.028 120 T CB 2.508 71.370 68.868 -0.011 0.000 1.235 120 T HN 0.380 nan 8.240 nan 0.000 0.491 121 K N 0.814 121.208 120.400 -0.010 0.000 2.553 121 K HA 0.441 4.761 4.320 0.000 0.000 0.250 121 K C -1.117 175.478 176.600 -0.007 0.000 0.953 121 K CA -0.344 55.938 56.287 -0.008 0.000 0.800 121 K CB 1.947 34.443 32.500 -0.007 0.000 1.243 121 K HN 0.753 nan 8.250 nan 0.000 0.435 122 E N 3.675 123.871 120.200 -0.007 0.000 2.283 122 E HA 0.389 4.739 4.350 0.000 0.000 0.278 122 E C -0.650 175.947 176.600 -0.005 0.000 1.027 122 E CA -0.520 55.876 56.400 -0.006 0.000 0.843 122 E CB 1.081 30.775 29.700 -0.009 0.000 1.062 122 E HN 0.370 nan 8.360 nan 0.000 0.401 123 L N 2.200 123.421 121.223 -0.003 0.000 2.436 123 L HA 0.547 4.887 4.340 0.000 0.000 0.268 123 L C 0.360 177.228 176.870 -0.003 0.000 0.974 123 L CA -0.467 54.371 54.840 -0.004 0.000 0.826 123 L CB 1.878 43.935 42.059 -0.003 0.000 1.291 123 L HN 0.880 nan 8.230 nan 0.000 0.406 124 G N 1.735 110.531 108.800 -0.007 0.000 2.482 124 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 124 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 124 G C -0.238 174.654 174.900 -0.012 0.000 1.271 124 G CA -0.136 44.959 45.100 -0.009 0.000 0.944 124 G HN 0.762 nan 8.290 nan 0.000 0.568 125 S N 0.563 116.254 115.700 -0.015 0.000 2.596 125 S HA 0.255 4.725 4.470 0.000 0.000 0.298 125 S C 1.403 175.992 174.600 -0.018 0.000 1.255 125 S CA 0.579 58.767 58.200 -0.020 0.000 1.083 125 S CB 0.273 63.457 63.200 -0.026 0.000 0.837 125 S HN 0.629 nan 8.310 nan 0.000 0.499 126 R N 3.477 123.963 120.500 -0.023 0.000 2.356 126 R HA 0.106 4.446 4.340 0.000 0.000 0.234 126 R C 0.567 176.845 176.300 -0.037 0.000 0.929 126 R CA -0.171 55.914 56.100 -0.025 0.000 1.084 126 R CB -1.077 29.210 30.300 -0.022 0.000 1.105 126 R HN 0.711 nan 8.270 nan 0.000 0.515 127 N N 2.768 121.442 118.700 -0.044 0.000 2.411 127 N HA -0.044 4.696 4.740 0.000 0.000 0.265 127 N C -1.813 173.643 175.510 -0.090 0.000 1.266 127 N CA -0.926 52.085 53.050 -0.065 0.000 0.889 127 N CB 1.295 39.739 38.487 -0.070 0.000 1.069 127 N HN -0.102 nan 8.380 nan 0.000 0.476 128 P HA -0.261 nan 4.420 nan 0.000 0.208 128 P C 1.704 178.879 177.300 -0.208 0.000 0.999 128 P CA 1.489 64.511 63.100 -0.131 0.000 0.988 128 P CB 0.117 31.740 31.700 -0.128 0.000 0.745 129 I N -1.138 119.244 120.570 -0.314 0.000 2.253 129 I HA -0.425 3.745 4.170 0.000 0.000 0.234 129 I C 2.081 177.851 176.117 -0.579 0.000 0.978 129 I CA 2.110 63.079 61.300 -0.551 0.000 1.271 129 I CB -0.983 36.637 38.000 -0.632 0.000 0.978 129 I HN 0.097 nan 8.210 nan 0.000 0.394 130 N N 0.549 119.070 118.700 -0.298 0.000 2.205 130 N HA -0.160 4.580 4.740 0.000 0.000 0.186 130 N C 1.749 177.277 175.510 0.031 0.000 1.015 130 N CA 1.329 54.382 53.050 0.005 0.000 0.862 130 N CB -0.254 38.321 38.487 0.147 0.000 0.986 130 N HN 0.341 nan 8.380 nan 0.000 0.429 131 I N 1.497 122.037 120.570 -0.049 0.000 2.226 131 I HA -0.178 3.992 4.170 0.000 0.000 0.245 131 I C 2.382 178.470 176.117 -0.048 0.000 1.100 131 I CA 0.555 61.842 61.300 -0.023 0.000 1.374 131 I CB -1.433 36.543 38.000 -0.039 0.000 1.057 131 I HN 0.008 nan 8.210 nan 0.000 0.413 132 A N 0.589 123.339 122.820 -0.116 0.000 1.841 132 A HA -0.258 4.062 4.320 0.000 0.000 0.216 132 A C 2.350 179.923 177.584 -0.020 0.000 1.199 132 A CA 1.639 53.625 52.037 -0.086 0.000 0.621 132 A CB -1.456 17.458 19.000 -0.143 0.000 0.835 132 A HN 0.456 nan 8.150 nan 0.000 0.445 133 Y N -0.340 119.791 120.300 -0.281 0.000 2.228 133 Y HA -0.273 4.277 4.550 0.000 0.000 0.285 133 Y C 2.958 178.559 175.900 -0.498 0.000 1.178 133 Y CA 0.335 58.098 58.100 -0.563 0.000 1.202 133 Y CB -0.315 37.431 38.460 -1.190 0.000 0.974 133 Y HN 0.443 nan 8.280 nan 0.000 0.527 134 A N 0.208 122.984 122.820 -0.074 0.000 1.877 134 A HA -0.183 4.137 4.320 0.000 0.000 0.216 134 A C 2.235 179.818 177.584 -0.002 0.000 1.186 134 A CA 2.140 54.203 52.037 0.043 0.000 0.620 134 A CB -1.156 17.913 19.000 0.116 0.000 0.822 134 A HN 0.369 nan 8.150 nan 0.000 0.443 135 T N 0.430 114.975 114.554 -0.015 0.000 2.684 135 T HA -0.182 4.168 4.350 0.000 0.000 0.267 135 T C 1.988 176.669 174.700 -0.032 0.000 1.036 135 T CA 1.719 63.807 62.100 -0.020 0.000 1.148 135 T CB -0.325 68.531 68.868 -0.019 0.000 0.863 135 T HN 0.288 nan 8.240 nan 0.000 0.436 136 M N 1.339 120.910 119.600 -0.048 0.000 2.399 136 M HA -0.142 4.338 4.480 0.000 0.000 0.263 136 M C 2.392 178.655 176.300 -0.061 0.000 1.067 136 M CA 1.729 56.991 55.300 -0.063 0.000 1.084 136 M CB -1.611 30.927 32.600 -0.102 0.000 1.252 136 M HN 0.173 nan 8.290 nan 0.000 0.454 137 E N 0.152 120.304 120.200 -0.081 0.000 2.284 137 E HA -0.155 4.195 4.350 0.000 0.000 0.200 137 E C 1.705 178.295 176.600 -0.016 0.000 1.008 137 E CA 1.717 58.090 56.400 -0.045 0.000 0.829 137 E CB -0.243 29.441 29.700 -0.027 0.000 0.744 137 E HN 0.467 nan 8.360 nan 0.000 0.491 138 A N 0.197 123.007 122.820 -0.017 0.000 1.825 138 A HA -0.100 4.220 4.320 0.000 0.000 0.214 138 A C 2.290 179.863 177.584 -0.018 0.000 1.206 138 A CA 1.417 53.445 52.037 -0.015 0.000 0.609 138 A CB -0.937 18.051 19.000 -0.020 0.000 0.851 138 A HN 0.308 nan 8.150 nan 0.000 0.445 139 L N -0.739 120.473 121.223 -0.020 0.000 2.021 139 L HA -0.240 4.100 4.340 0.000 0.000 0.215 139 L C 2.731 179.602 176.870 0.001 0.000 1.074 139 L CA 1.959 56.793 54.840 -0.011 0.000 0.760 139 L CB -0.516 41.535 42.059 -0.013 0.000 0.889 139 L HN 0.471 nan 8.230 nan 0.000 0.433 140 R N 0.314 120.809 120.500 -0.008 0.000 2.371 140 R HA -0.177 4.163 4.340 0.000 0.000 0.226 140 R C 1.339 177.646 176.300 0.012 0.000 1.132 140 R CA 1.033 57.130 56.100 -0.004 0.000 1.027 140 R CB 0.029 30.316 30.300 -0.020 0.000 0.848 140 R HN 0.530 nan 8.270 nan 0.000 0.479 141 Q N -0.046 119.767 119.800 0.022 0.000 2.172 141 Q HA 0.217 4.557 4.340 0.000 0.000 0.217 141 Q C -0.652 175.404 176.000 0.093 0.000 0.832 141 Q CA -0.307 55.522 55.803 0.043 0.000 1.010 141 Q CB 0.841 29.600 28.738 0.034 0.000 1.133 141 Q HN 0.250 nan 8.270 nan 0.000 0.489 142 L N 1.525 122.808 121.223 0.101 0.000 2.375 142 L HA 0.431 4.771 4.340 0.000 0.000 0.271 142 L C 0.051 176.998 176.870 0.128 0.000 1.107 142 L CA -0.402 54.558 54.840 0.200 0.000 0.806 142 L CB 0.613 42.758 42.059 0.144 0.000 1.146 142 L HN -0.031 nan 8.230 nan 0.000 0.447 143 R N 0.816 121.375 120.500 0.098 0.000 2.564 143 R HA 0.383 4.723 4.340 0.000 0.000 0.284 143 R C -0.697 175.552 176.300 -0.084 0.000 1.031 143 R CA -0.713 55.379 56.100 -0.013 0.000 0.904 143 R CB 1.804 32.083 30.300 -0.035 0.000 1.199 143 R HN 0.719 nan 8.270 nan 0.000 0.443 144 T N -1.652 112.876 114.554 -0.044 0.000 2.849 144 T HA 0.150 4.500 4.350 0.000 0.000 0.284 144 T C 1.247 175.910 174.700 -0.063 0.000 1.004 144 T CA -0.813 61.258 62.100 -0.049 0.000 1.021 144 T CB 1.761 70.619 68.868 -0.017 0.000 1.013 144 T HN 0.561 nan 8.240 nan 0.000 0.527 145 K N 0.414 120.779 120.400 -0.059 0.000 2.218 145 K HA -0.195 4.125 4.320 0.000 0.000 0.205 145 K C 2.076 178.655 176.600 -0.035 0.000 1.046 145 K CA 1.386 57.643 56.287 -0.051 0.000 0.933 145 K CB -0.749 31.729 32.500 -0.037 0.000 0.728 145 K HN 0.731 nan 8.250 nan 0.000 0.454 146 A N 1.700 124.504 122.820 -0.026 0.000 1.825 146 A HA -0.178 4.142 4.320 0.000 0.000 0.214 146 A C 1.838 179.411 177.584 -0.018 0.000 1.206 146 A CA 1.681 53.708 52.037 -0.017 0.000 0.609 146 A CB -0.859 18.135 19.000 -0.010 0.000 0.851 146 A HN 0.377 nan 8.150 nan 0.000 0.445 147 D N -0.295 120.094 120.400 -0.018 0.000 2.244 147 D HA -0.159 4.481 4.640 0.000 0.000 0.197 147 D C 1.981 178.268 176.300 -0.021 0.000 1.006 147 D CA 1.684 55.675 54.000 -0.016 0.000 0.888 147 D CB -0.165 40.626 40.800 -0.015 0.000 0.912 147 D HN 0.204 nan 8.370 nan 0.000 0.452 148 V N 1.811 121.705 119.914 -0.034 0.000 2.267 148 V HA -0.234 3.886 4.120 0.000 0.000 0.228 148 V C 2.414 178.494 176.094 -0.023 0.000 1.040 148 V CA 1.983 64.261 62.300 -0.036 0.000 1.010 148 V CB -0.853 30.938 31.823 -0.054 0.000 0.649 148 V HN 0.295 nan 8.190 nan 0.000 0.464 149 E N 1.428 121.614 120.200 -0.023 0.000 2.401 149 E HA -0.348 4.002 4.350 0.000 0.000 0.204 149 E C 2.111 178.704 176.600 -0.011 0.000 1.036 149 E CA 1.785 58.176 56.400 -0.016 0.000 0.856 149 E CB -0.605 29.087 29.700 -0.014 0.000 0.770 149 E HN 0.602 nan 8.360 nan 0.000 0.527 150 R N 1.553 122.047 120.500 -0.011 0.000 2.081 150 R HA -0.099 4.241 4.340 0.000 0.000 0.235 150 R C 1.958 178.255 176.300 -0.006 0.000 1.131 150 R CA 1.326 57.422 56.100 -0.007 0.000 0.960 150 R CB -0.208 30.088 30.300 -0.006 0.000 0.856 150 R HN 0.290 nan 8.270 nan 0.000 0.436 151 L N 0.794 122.013 121.223 -0.007 0.000 2.645 151 L HA 0.149 4.489 4.340 0.000 0.000 0.235 151 L C 0.816 177.683 176.870 -0.005 0.000 1.150 151 L CA 0.283 55.121 54.840 -0.005 0.000 0.911 151 L CB 0.058 42.114 42.059 -0.004 0.000 1.077 151 L HN 0.159 nan 8.230 nan 0.000 0.438 152 R N -0.596 119.901 120.500 -0.006 0.000 2.727 152 R HA 0.174 4.514 4.340 0.000 0.000 0.410 152 R C 0.454 176.752 176.300 -0.004 0.000 1.101 152 R CA -0.411 55.686 56.100 -0.005 0.000 1.045 152 R CB 0.670 30.965 30.300 -0.007 0.000 1.380 152 R HN 0.031 nan 8.270 nan 0.000 0.587 153 K N 0.879 121.277 120.400 -0.003 0.000 2.943 153 K HA 0.105 4.425 4.320 0.000 0.000 0.332 153 K C 1.222 177.821 176.600 -0.002 0.000 1.060 153 K CA 0.307 56.593 56.287 -0.003 0.000 1.052 153 K CB -0.315 32.183 32.500 -0.002 0.000 1.033 153 K HN 0.223 nan 8.250 nan 0.000 0.440 154 G N 0.000 108.799 108.800 -0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925