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 1t82_1_A DATA FIRST_RESID 2 DATA SEQUENCE DELLNRLRQT WHSTIPVSEF XQIAPLSFTD GELSVSAPLA PNINLHHTXF DATA SEQUENCE AGSIYTIXTL TGWGXVWLQQ QLLNVDGDIV LADAHIRYLA PVTSAPEVKV DATA SEQUENCE RWPDTNLSPL QRGRKAKVKL EVQLFCDGKL CAQFDGLYVS VP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.308 176.300 0.013 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 40.808 40.800 0.013 0.000 0.688 3 E N 1.547 121.757 120.200 0.016 0.000 2.085 3 E HA -0.121 4.225 4.350 -0.008 0.000 0.194 3 E C 2.103 178.720 176.600 0.028 0.000 0.994 3 E CA 1.000 57.407 56.400 0.013 0.000 0.801 3 E CB -0.101 29.607 29.700 0.013 0.000 0.743 3 E HN 0.095 nan 8.360 nan 0.000 0.453 4 L N 0.152 121.405 121.223 0.050 0.000 1.994 4 L HA -0.116 4.219 4.340 -0.008 0.000 0.208 4 L C 2.188 179.112 176.870 0.090 0.000 1.071 4 L CA 1.683 56.585 54.840 0.104 0.000 0.745 4 L CB -0.498 41.615 42.059 0.090 0.000 0.892 4 L HN 0.282 nan 8.230 nan 0.000 0.431 5 L N -0.637 120.592 121.223 0.010 0.000 2.141 5 L HA -0.196 4.139 4.340 -0.008 0.000 0.209 5 L C 2.378 179.138 176.870 -0.184 0.000 1.094 5 L CA 1.193 55.973 54.840 -0.100 0.000 0.763 5 L CB -0.800 41.228 42.059 -0.051 0.000 0.908 5 L HN 0.454 nan 8.230 nan 0.000 0.437 6 N N 0.906 119.541 118.700 -0.108 0.000 2.166 6 N HA -0.228 4.507 4.740 -0.008 0.000 0.186 6 N C 2.021 177.425 175.510 -0.177 0.000 1.019 6 N CA 1.306 54.279 53.050 -0.128 0.000 0.856 6 N CB 0.053 38.502 38.487 -0.063 0.000 0.993 6 N HN 0.131 nan 8.380 nan 0.000 0.426 7 R N 0.903 121.333 120.500 -0.116 0.000 2.092 7 R HA -0.027 4.309 4.340 -0.008 0.000 0.231 7 R C 2.203 178.276 176.300 -0.379 0.000 1.119 7 R CA 0.851 56.891 56.100 -0.099 0.000 0.970 7 R CB -1.077 29.303 30.300 0.133 0.000 0.864 7 R HN 0.288 nan 8.270 nan 0.000 0.440 8 L N 0.924 121.750 121.223 -0.663 0.000 2.017 8 L HA -0.074 4.261 4.340 -0.008 0.000 0.208 8 L C 2.405 178.524 176.870 -1.253 0.000 1.073 8 L CA 2.096 56.136 54.840 -1.333 0.000 0.745 8 L CB -0.768 40.505 42.059 -1.311 0.000 0.894 8 L HN 0.263 nan 8.230 nan 0.000 0.432 9 R N -0.800 119.165 120.500 -0.891 0.000 2.091 9 R HA -0.249 4.086 4.340 -0.008 0.000 0.238 9 R C 2.422 178.344 176.300 -0.632 0.000 1.136 9 R CA 2.078 57.733 56.100 -0.741 0.000 0.959 9 R CB -0.415 29.593 30.300 -0.487 0.000 0.856 9 R HN 0.655 nan 8.270 nan 0.000 0.437 10 Q N -0.481 119.063 119.800 -0.427 0.000 2.124 10 Q HA -0.132 4.203 4.340 -0.008 0.000 0.202 10 Q C 1.512 177.399 176.000 -0.188 0.000 0.977 10 Q CA 2.083 57.743 55.803 -0.238 0.000 0.850 10 Q CB 0.070 28.723 28.738 -0.143 0.000 0.901 10 Q HN 0.359 nan 8.270 nan 0.000 0.429 11 T N 0.050 114.425 114.554 -0.299 0.000 2.737 11 T HA -0.153 4.193 4.350 -0.008 0.000 0.265 11 T C 1.096 175.726 174.700 -0.118 0.000 1.038 11 T CA 1.246 63.218 62.100 -0.213 0.000 1.144 11 T CB -0.303 68.362 68.868 -0.338 0.000 0.866 11 T HN 0.427 nan 8.240 nan 0.000 0.434 12 W N 1.778 122.873 121.300 -0.342 0.000 2.332 12 W HA -0.041 4.614 4.660 -0.008 0.000 0.321 12 W C 2.356 178.836 176.519 -0.065 0.000 1.219 12 W CA 0.634 57.799 57.345 -0.300 0.000 1.277 12 W CB -1.558 27.722 29.460 -0.300 0.000 1.161 12 W HN 0.592 nan 8.180 nan 0.000 0.476 13 H N -0.332 118.804 119.070 0.110 0.000 2.387 13 H HA -0.130 4.421 4.556 -0.008 0.000 0.299 13 H C 2.361 177.702 175.328 0.022 0.000 1.090 13 H CA 1.623 57.701 56.048 0.051 0.000 1.332 13 H CB -0.180 29.605 29.762 0.039 0.000 1.386 13 H HN 0.048 nan 8.280 nan 0.000 0.516 14 S N 0.163 115.942 115.700 0.132 0.000 2.436 14 S HA -0.108 4.357 4.470 -0.008 0.000 0.228 14 S C 2.101 176.734 174.600 0.055 0.000 1.014 14 S CA 1.208 59.452 58.200 0.074 0.000 0.950 14 S CB -0.227 63.000 63.200 0.046 0.000 0.784 14 S HN 0.537 nan 8.310 nan 0.000 0.504 15 T N -1.095 113.489 114.554 0.049 0.000 2.990 15 T HA 0.452 4.797 4.350 -0.008 0.000 0.250 15 T C 0.459 175.165 174.700 0.010 0.000 1.041 15 T CA -0.303 61.816 62.100 0.032 0.000 1.010 15 T CB -0.341 68.547 68.868 0.033 0.000 1.003 15 T HN 0.404 nan 8.240 nan 0.000 0.499 16 I N 2.099 122.673 120.570 0.006 0.000 2.537 16 I HA 0.338 4.503 4.170 -0.008 0.000 0.276 16 I C -2.258 173.857 176.117 -0.002 0.000 1.063 16 I CA -2.571 58.713 61.300 -0.026 0.000 1.144 16 I CB 2.251 40.186 38.000 -0.108 0.000 1.252 16 I HN -0.162 nan 8.210 nan 0.000 0.480 17 P HA -0.199 nan 4.420 nan 0.000 0.217 17 P C 1.831 179.140 177.300 0.015 0.000 1.151 17 P CA 1.174 64.278 63.100 0.007 0.000 0.849 17 P CB 0.333 32.032 31.700 -0.003 0.000 0.787 18 V N 0.136 120.053 119.914 0.005 0.000 2.407 18 V HA -0.245 3.870 4.120 -0.008 0.000 0.248 18 V C 2.514 178.630 176.094 0.036 0.000 1.055 18 V CA 2.418 64.739 62.300 0.036 0.000 1.049 18 V CB -1.549 30.279 31.823 0.009 0.000 0.662 18 V HN 0.308 nan 8.190 nan 0.000 0.455 19 S N -0.435 115.247 115.700 -0.029 0.000 2.423 19 S HA -0.239 4.226 4.470 -0.008 0.000 0.231 19 S C 1.906 176.450 174.600 -0.093 0.000 1.014 19 S CA 1.666 59.835 58.200 -0.052 0.000 0.965 19 S CB -0.318 62.838 63.200 -0.073 0.000 0.785 19 S HN 0.752 nan 8.310 nan 0.000 0.495 20 E N -0.042 120.054 120.200 -0.172 0.000 2.072 20 E HA 0.015 4.360 4.350 -0.008 0.000 0.190 20 E C 0.730 177.190 176.600 -0.234 0.000 0.982 20 E CA 0.154 56.270 56.400 -0.474 0.000 0.803 20 E CB -0.119 29.422 29.700 -0.266 0.000 0.755 20 E HN 0.574 nan 8.360 nan 0.000 0.453 24 I N 1.540 122.172 120.570 0.104 0.000 2.416 24 I HA 0.592 4.758 4.170 -0.008 0.000 0.288 24 I C 0.250 176.568 176.117 0.336 0.000 1.051 24 I CA -0.128 61.252 61.300 0.133 0.000 1.375 24 I CB 1.029 39.002 38.000 -0.045 0.000 1.407 24 I HN 0.229 nan 8.210 nan 0.000 0.516 25 A N 7.961 130.937 122.820 0.261 0.000 2.549 25 A HA 0.763 5.078 4.320 -0.008 0.000 0.297 25 A C -2.847 174.857 177.584 0.200 0.000 1.061 25 A CA -1.518 50.666 52.037 0.245 0.000 0.690 25 A CB 1.543 20.623 19.000 0.134 0.000 1.287 25 A HN 0.364 nan 8.150 nan 0.000 0.402 26 P HA 0.341 nan 4.420 nan 0.000 0.271 26 P C 0.351 177.686 177.300 0.058 0.000 1.218 26 P CA -0.131 63.013 63.100 0.074 0.000 0.780 26 P CB 0.668 32.322 31.700 -0.076 0.000 0.901 27 L N 0.561 121.830 121.223 0.076 0.000 2.349 27 L HA 0.176 4.511 4.340 -0.008 0.000 0.200 27 L C 0.806 177.716 176.870 0.066 0.000 1.064 27 L CA 0.800 55.679 54.840 0.065 0.000 0.821 27 L CB -0.047 42.054 42.059 0.070 0.000 1.027 27 L HN 0.515 nan 8.230 nan 0.000 0.476 28 S N -1.790 113.967 115.700 0.096 0.000 2.595 28 S HA 0.450 4.915 4.470 -0.008 0.000 0.270 28 S C -1.462 173.271 174.600 0.222 0.000 1.145 28 S CA -0.663 57.609 58.200 0.120 0.000 0.825 28 S CB 2.152 65.400 63.200 0.080 0.000 1.107 28 S HN -0.015 nan 8.310 nan 0.000 0.461 29 F N 1.495 121.454 119.950 0.015 0.000 2.902 29 F HA 0.701 5.223 4.527 -0.008 0.000 0.368 29 F C -0.633 175.172 175.800 0.008 0.000 1.202 29 F CA -0.042 57.968 58.000 0.017 0.000 1.109 29 F CB 1.468 40.476 39.000 0.014 0.000 1.418 29 F HN 0.975 nan 8.300 nan 0.000 0.527 30 T N 3.726 118.152 114.554 -0.214 0.000 2.933 30 T HA 0.371 4.716 4.350 -0.008 0.000 0.305 30 T C -0.449 174.098 174.700 -0.254 0.000 1.092 30 T CA -0.148 61.791 62.100 -0.268 0.000 1.008 30 T CB 1.199 70.000 68.868 -0.111 0.000 1.102 30 T HN 0.581 nan 8.240 nan 0.000 0.469 31 D N 2.604 122.846 120.400 -0.262 0.000 2.837 31 D HA -0.157 4.478 4.640 -0.008 0.000 0.230 31 D C 0.957 177.169 176.300 -0.148 0.000 1.152 31 D CA 2.802 56.702 54.000 -0.167 0.000 0.736 31 D CB -1.332 39.415 40.800 -0.089 0.000 1.084 31 D HN 1.604 nan 8.370 nan 0.000 0.429 32 G N -0.116 108.512 108.800 -0.287 0.000 2.143 32 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.248 32 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.248 32 G C -0.000 174.969 174.900 0.115 0.000 0.991 32 G CA 0.553 45.598 45.100 -0.091 0.000 0.689 32 G HN 0.678 nan 8.290 nan 0.000 0.522 33 E N -0.403 119.840 120.200 0.071 0.000 2.224 33 E HA 0.598 4.943 4.350 -0.008 0.000 0.265 33 E C -0.648 176.156 176.600 0.341 0.000 0.878 33 E CA -1.101 55.421 56.400 0.202 0.000 0.759 33 E CB 1.149 30.913 29.700 0.107 0.000 1.164 33 E HN 0.283 nan 8.360 nan 0.000 0.414 34 L N 3.305 124.752 121.223 0.373 0.000 2.289 34 L HA 0.486 4.821 4.340 -0.008 0.000 0.285 34 L C -1.149 175.845 176.870 0.206 0.000 1.049 34 L CA 0.071 55.108 54.840 0.328 0.000 0.804 34 L CB 1.672 43.838 42.059 0.179 0.000 1.195 34 L HN 0.376 nan 8.230 nan 0.000 0.428 35 S N 3.685 119.492 115.700 0.178 0.000 2.473 35 S HA 0.852 5.317 4.470 -0.008 0.000 0.307 35 S C -0.889 173.788 174.600 0.129 0.000 1.094 35 S CA -0.560 57.722 58.200 0.137 0.000 1.070 35 S CB 1.765 65.030 63.200 0.109 0.000 1.019 35 S HN 0.478 nan 8.310 nan 0.000 0.480 36 V N 1.711 121.698 119.914 0.122 0.000 2.962 36 V HA 0.864 4.980 4.120 -0.008 0.000 0.313 36 V C -0.089 176.060 176.094 0.091 0.000 1.099 36 V CA -0.515 61.861 62.300 0.127 0.000 0.971 36 V CB 2.293 34.208 31.823 0.152 0.000 1.028 36 V HN 0.816 nan 8.190 nan 0.000 0.430 37 S N 0.856 116.609 115.700 0.088 0.000 2.705 37 S HA 0.985 5.450 4.470 -0.008 0.000 0.280 37 S C -1.391 173.241 174.600 0.053 0.000 1.174 37 S CA 0.207 58.445 58.200 0.062 0.000 0.823 37 S CB 2.030 65.267 63.200 0.062 0.000 1.162 37 S HN 1.864 nan 8.310 nan 0.000 0.487 38 A N 1.920 124.761 122.820 0.036 0.000 2.594 38 A HA 0.755 5.071 4.320 -0.008 0.000 0.296 38 A C -3.174 174.417 177.584 0.012 0.000 1.056 38 A CA -1.109 50.940 52.037 0.020 0.000 0.693 38 A CB 1.195 20.195 19.000 -0.000 0.000 1.278 38 A HN 0.554 nan 8.150 nan 0.000 0.408 39 P HA 0.266 nan 4.420 nan 0.000 0.274 39 P C 0.583 177.877 177.300 -0.010 0.000 1.237 39 P CA -0.310 62.787 63.100 -0.005 0.000 0.793 39 P CB 0.985 32.670 31.700 -0.024 0.000 0.977 40 L N 2.734 123.964 121.223 0.011 0.000 2.072 40 L HA -0.039 4.297 4.340 -0.008 0.000 0.205 40 L C 2.529 179.370 176.870 -0.049 0.000 1.079 40 L CA 2.195 57.040 54.840 0.008 0.000 0.752 40 L CB -1.750 40.348 42.059 0.064 0.000 0.906 40 L HN 0.527 nan 8.230 nan 0.000 0.436 41 A N 1.119 123.918 122.820 -0.035 0.000 1.883 41 A HA -0.270 4.045 4.320 -0.008 0.000 0.222 41 A C 0.021 177.530 177.584 -0.126 0.000 1.339 41 A CA 2.830 54.825 52.037 -0.070 0.000 0.692 41 A CB -2.590 16.388 19.000 -0.038 0.000 0.845 41 A HN 0.546 nan 8.150 nan 0.000 0.467 42 P HA -0.031 nan 4.420 nan 0.000 0.233 42 P C 0.133 177.384 177.300 -0.081 0.000 1.167 42 P CA 0.850 63.797 63.100 -0.256 0.000 0.770 42 P CB -0.136 31.175 31.700 -0.649 0.000 0.837 43 N N 0.583 119.253 118.700 -0.050 0.000 2.251 43 N HA 0.129 4.864 4.740 -0.008 0.000 0.217 43 N C 1.003 176.549 175.510 0.060 0.000 1.124 43 N CA -0.167 52.919 53.050 0.060 0.000 0.843 43 N CB 0.371 38.893 38.487 0.058 0.000 1.024 43 N HN 0.378 nan 8.380 nan 0.000 0.501 44 I N -0.888 119.644 120.570 -0.063 0.000 3.079 44 I HA 0.264 4.429 4.170 -0.008 0.000 0.295 44 I C 0.308 176.378 176.117 -0.078 0.000 1.094 44 I CA -0.777 60.442 61.300 -0.135 0.000 1.295 44 I CB 0.616 38.362 38.000 -0.423 0.000 1.443 44 I HN -0.113 nan 8.210 nan 0.000 0.607 45 N N 2.070 120.735 118.700 -0.058 0.000 3.201 45 N HA 0.250 4.985 4.740 -0.008 0.000 0.344 45 N C 0.323 175.772 175.510 -0.102 0.000 1.465 45 N CA -0.872 52.139 53.050 -0.065 0.000 0.731 45 N CB 0.096 38.625 38.487 0.069 0.000 1.677 45 N HN 0.707 nan 8.380 nan 0.000 0.631 46 L N -0.188 120.935 121.223 -0.167 0.000 2.013 46 L HA -0.104 4.231 4.340 -0.008 0.000 0.212 46 L C 1.250 177.977 176.870 -0.238 0.000 1.073 46 L CA 1.994 56.675 54.840 -0.265 0.000 0.753 46 L CB -1.044 40.748 42.059 -0.445 0.000 0.890 46 L HN 0.583 nan 8.230 nan 0.000 0.432 47 H N -0.930 118.170 119.070 0.051 0.000 2.536 47 H HA 0.051 4.602 4.556 -0.008 0.000 0.276 47 H C 0.374 175.790 175.328 0.147 0.000 1.019 47 H CA 0.671 56.766 56.048 0.078 0.000 1.159 47 H CB -0.634 29.163 29.762 0.058 0.000 1.373 47 H HN 0.526 nan 8.280 nan 0.000 0.584 48 H N 0.945 120.062 119.070 0.078 0.000 2.861 48 H HA -0.165 4.386 4.556 -0.008 0.000 0.289 48 H C -0.129 175.249 175.328 0.083 0.000 1.176 48 H CA 1.125 57.211 56.048 0.063 0.000 1.146 48 H CB -1.153 28.638 29.762 0.049 0.000 1.330 48 H HN 0.539 nan 8.280 nan 0.000 0.379 52 A N 3.526 125.998 122.820 -0.580 0.000 1.948 52 A HA 0.011 4.326 4.320 -0.008 0.000 0.220 52 A C 2.049 179.271 177.584 -0.604 0.000 1.177 52 A CA 2.290 53.983 52.037 -0.574 0.000 0.636 52 A CB -1.319 17.268 19.000 -0.688 0.000 0.815 52 A HN 1.449 nan 8.150 nan 0.000 0.449 53 G N -1.316 106.548 108.800 -1.560 0.000 2.403 53 G HA2 -0.045 3.910 3.960 -0.008 0.000 0.216 53 G HA3 -0.045 3.910 3.960 -0.008 0.000 0.216 53 G C 1.778 176.539 174.900 -0.231 0.000 1.154 53 G CA 1.174 45.812 45.100 -0.771 0.000 0.784 53 G HN 0.499 nan 8.290 nan 0.000 0.538 54 S N 0.398 115.990 115.700 -0.181 0.000 2.371 54 S HA 0.019 4.484 4.470 -0.008 0.000 0.224 54 S C 2.263 176.864 174.600 0.002 0.000 1.029 54 S CA 0.515 58.741 58.200 0.043 0.000 0.978 54 S CB -0.171 63.117 63.200 0.147 0.000 0.833 54 S HN 0.360 nan 8.310 nan 0.000 0.466 55 I N 0.300 120.875 120.570 0.008 0.000 2.127 55 I HA -0.262 3.904 4.170 -0.008 0.000 0.241 55 I C 2.286 178.402 176.117 -0.002 0.000 1.075 55 I CA 1.719 63.041 61.300 0.036 0.000 1.334 55 I CB -0.418 37.682 38.000 0.167 0.000 1.040 55 I HN 0.308 nan 8.210 nan 0.000 0.405 56 Y N 1.631 121.904 120.300 -0.046 0.000 2.128 56 Y HA -0.305 4.240 4.550 -0.009 0.000 0.284 56 Y C 2.734 178.567 175.900 -0.113 0.000 1.154 56 Y CA 2.333 60.407 58.100 -0.043 0.000 1.149 56 Y CB -0.555 37.923 38.460 0.030 0.000 0.976 56 Y HN 0.063 nan 8.280 nan 0.000 0.505 57 T N 1.754 116.326 114.554 0.030 0.000 2.746 57 T HA -0.142 4.203 4.350 -0.008 0.000 0.267 57 T C 1.177 175.712 174.700 -0.274 0.000 1.039 57 T CA 1.210 63.254 62.100 -0.093 0.000 1.142 57 T CB -0.552 68.312 68.868 -0.007 0.000 0.866 57 T HN 0.345 nan 8.240 nan 0.000 0.444 61 L N 1.588 122.600 121.223 -0.352 0.000 2.217 61 L HA -0.003 4.332 4.340 -0.008 0.000 0.211 61 L C 2.532 179.315 176.870 -0.144 0.000 1.107 61 L CA 1.287 55.855 54.840 -0.454 0.000 0.783 61 L CB -0.620 40.749 42.059 -1.151 0.000 0.919 61 L HN 0.340 nan 8.230 nan 0.000 0.442 62 T N -0.391 114.075 114.554 -0.148 0.000 2.777 62 T HA -0.095 4.250 4.350 -0.008 0.000 0.266 62 T C 1.861 176.592 174.700 0.051 0.000 1.040 62 T CA 1.325 63.440 62.100 0.025 0.000 1.141 62 T CB -0.366 68.473 68.868 -0.047 0.000 0.868 62 T HN 0.535 nan 8.240 nan 0.000 0.444 63 G N -0.256 108.517 108.800 -0.045 0.000 2.421 63 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.216 63 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.216 63 G C 1.364 176.037 174.900 -0.379 0.000 1.171 63 G CA 0.554 45.528 45.100 -0.211 0.000 0.775 63 G HN 0.567 nan 8.290 nan 0.000 0.543 64 W N 1.860 122.994 121.300 -0.276 0.000 2.318 64 W HA 0.064 4.719 4.660 -0.009 0.000 0.313 64 W C 1.885 178.458 176.519 0.091 0.000 1.221 64 W CA 1.296 58.621 57.345 -0.034 0.000 1.266 64 W CB -0.432 29.125 29.460 0.161 0.000 1.150 64 W HN 0.245 nan 8.180 nan 0.000 0.496 68 W N 1.708 122.755 121.300 -0.421 0.000 2.335 68 W HA -0.099 4.556 4.660 -0.009 0.000 0.311 68 W C 1.927 178.251 176.519 -0.325 0.000 1.213 68 W CA 2.651 59.753 57.345 -0.404 0.000 1.274 68 W CB -0.111 29.134 29.460 -0.358 0.000 1.148 68 W HN 0.263 nan 8.180 nan 0.000 0.498 69 L N 0.201 121.373 121.223 -0.084 0.000 2.046 69 L HA -0.265 4.071 4.340 -0.008 0.000 0.208 69 L C 2.755 179.372 176.870 -0.421 0.000 1.077 69 L CA 1.142 55.786 54.840 -0.327 0.000 0.747 69 L CB -0.971 40.764 42.059 -0.540 0.000 0.896 69 L HN 0.028 nan 8.230 nan 0.000 0.432 70 Q N -0.191 119.322 119.800 -0.479 0.000 2.167 70 Q HA -0.197 4.138 4.340 -0.008 0.000 0.202 70 Q C 2.138 177.889 176.000 -0.416 0.000 0.970 70 Q CA 1.285 56.739 55.803 -0.581 0.000 0.855 70 Q CB -0.182 27.911 28.738 -1.074 0.000 0.911 70 Q HN 0.616 nan 8.270 nan 0.000 0.438 71 Q N -0.038 119.530 119.800 -0.387 0.000 2.079 71 Q HA -0.135 4.200 4.340 -0.008 0.000 0.200 71 Q C 2.144 177.924 176.000 -0.368 0.000 0.974 71 Q CA 0.836 56.438 55.803 -0.335 0.000 0.840 71 Q CB 0.077 28.605 28.738 -0.349 0.000 0.898 71 Q HN 0.387 nan 8.270 nan 0.000 0.430 72 Q N 0.429 119.932 119.800 -0.495 0.000 2.084 72 Q HA -0.134 4.201 4.340 -0.008 0.000 0.202 72 Q C 2.226 178.051 176.000 -0.291 0.000 0.978 72 Q CA 1.077 56.602 55.803 -0.464 0.000 0.844 72 Q CB -0.162 28.209 28.738 -0.612 0.000 0.898 72 Q HN 0.434 nan 8.270 nan 0.000 0.426 73 L N 0.083 121.151 121.223 -0.259 0.000 2.191 73 L HA -0.168 4.167 4.340 -0.008 0.000 0.212 73 L C 2.127 178.906 176.870 -0.153 0.000 1.103 73 L CA 0.440 55.176 54.840 -0.174 0.000 0.769 73 L CB -0.231 41.734 42.059 -0.157 0.000 0.908 73 L HN 0.162 nan 8.230 nan 0.000 0.438 74 L N -0.230 120.889 121.223 -0.174 0.000 2.567 74 L HA 0.101 4.437 4.340 -0.008 0.000 0.225 74 L C 0.820 177.619 176.870 -0.118 0.000 1.119 74 L CA 0.486 55.250 54.840 -0.127 0.000 0.871 74 L CB -0.594 41.394 42.059 -0.119 0.000 1.036 74 L HN 0.359 nan 8.230 nan 0.000 0.459 75 N N -0.510 118.101 118.700 -0.149 0.000 2.758 75 N HA -0.175 4.560 4.740 -0.008 0.000 0.248 75 N C -0.667 174.770 175.510 -0.121 0.000 1.076 75 N CA 0.967 53.936 53.050 -0.135 0.000 0.696 75 N CB -1.192 37.236 38.487 -0.098 0.000 0.979 75 N HN 0.307 nan 8.380 nan 0.000 0.550 76 V N -3.397 116.431 119.914 -0.143 0.000 3.141 76 V HA 0.910 5.025 4.120 -0.008 0.000 0.312 76 V C -0.128 175.881 176.094 -0.142 0.000 1.157 76 V CA -0.663 61.568 62.300 -0.115 0.000 1.041 76 V CB 2.267 34.036 31.823 -0.089 0.000 1.071 76 V HN 0.220 nan 8.190 nan 0.000 0.441 77 D N -0.524 119.815 120.400 -0.101 0.000 2.645 77 D HA 0.841 5.476 4.640 -0.008 0.000 0.228 77 D C -0.351 175.917 176.300 -0.053 0.000 1.148 77 D CA 0.429 54.372 54.000 -0.095 0.000 0.860 77 D CB 2.235 42.995 40.800 -0.066 0.000 1.548 77 D HN 1.361 nan 8.370 nan 0.000 0.460 78 G N 1.236 110.012 108.800 -0.041 0.000 2.556 78 G HA2 0.363 4.318 3.960 -0.008 0.000 0.294 78 G HA3 0.363 4.318 3.960 -0.008 0.000 0.294 78 G C -1.555 173.352 174.900 0.012 0.000 1.516 78 G CA -0.961 44.134 45.100 -0.009 0.000 0.824 78 G HN 0.510 nan 8.290 nan 0.000 0.535 79 D N 0.365 120.794 120.400 0.047 0.000 2.417 79 D HA 0.237 4.872 4.640 -0.008 0.000 0.250 79 D C 0.504 176.846 176.300 0.069 0.000 1.166 79 D CA 0.147 54.200 54.000 0.088 0.000 0.881 79 D CB 0.485 41.345 40.800 0.101 0.000 1.164 79 D HN 0.315 nan 8.370 nan 0.000 0.467 80 I N 4.257 124.868 120.570 0.069 0.000 2.297 80 I HA 0.213 4.378 4.170 -0.008 0.000 0.291 80 I C -0.461 175.787 176.117 0.218 0.000 1.033 80 I CA -0.808 60.498 61.300 0.009 0.000 1.253 80 I CB 1.232 38.939 38.000 -0.488 0.000 1.396 80 I HN 0.087 nan 8.210 nan 0.000 0.476 81 V N 7.045 127.083 119.914 0.206 0.000 2.540 81 V HA 0.317 4.432 4.120 -0.008 0.000 0.302 81 V C -0.308 175.874 176.094 0.146 0.000 1.035 81 V CA -0.788 61.635 62.300 0.205 0.000 0.873 81 V CB 2.241 34.145 31.823 0.135 0.000 0.992 81 V HN 0.428 nan 8.190 nan 0.000 0.428 82 L N 4.609 125.887 121.223 0.091 0.000 2.283 82 L HA 0.617 4.952 4.340 -0.008 0.000 0.287 82 L C 1.107 177.940 176.870 -0.062 0.000 1.073 82 L CA 0.601 55.355 54.840 -0.144 0.000 0.822 82 L CB 0.884 42.864 42.059 -0.132 0.000 1.186 82 L HN 0.769 nan 8.230 nan 0.000 0.436 83 A N 4.134 126.904 122.820 -0.084 0.000 1.898 83 A HA 0.111 4.426 4.320 -0.008 0.000 0.214 83 A C 0.440 177.999 177.584 -0.042 0.000 1.183 83 A CA 1.297 53.312 52.037 -0.036 0.000 0.622 83 A CB -0.360 18.626 19.000 -0.024 0.000 0.824 83 A HN 0.815 nan 8.150 nan 0.000 0.444 84 D N -3.385 116.967 120.400 -0.080 0.000 2.653 84 D HA 0.539 5.174 4.640 -0.008 0.000 0.258 84 D C -1.008 175.218 176.300 -0.124 0.000 1.252 84 D CA 0.154 54.114 54.000 -0.066 0.000 0.777 84 D CB 1.153 41.919 40.800 -0.055 0.000 1.339 84 D HN 0.583 nan 8.370 nan 0.000 0.422 85 A N 0.287 123.045 122.820 -0.103 0.000 2.604 85 A HA 0.592 4.907 4.320 -0.008 0.000 0.295 85 A C -2.028 175.482 177.584 -0.122 0.000 1.067 85 A CA -0.754 51.131 52.037 -0.253 0.000 0.683 85 A CB 1.757 20.566 19.000 -0.318 0.000 1.281 85 A HN 0.757 nan 8.150 nan 0.000 0.407 86 H N 0.553 119.411 119.070 -0.354 0.000 2.589 86 H HA 0.788 5.342 4.556 -0.004 0.000 0.351 86 H C -1.529 173.663 175.328 -0.226 0.000 1.074 86 H CA -0.672 55.253 56.048 -0.205 0.000 1.203 86 H CB 1.158 30.823 29.762 -0.162 0.000 1.558 86 H HN 0.784 nan 8.280 nan 0.000 0.522 87 I N 4.914 125.199 120.570 -0.476 0.000 2.582 87 I HA 0.518 4.683 4.170 -0.008 0.000 0.292 87 I C -1.254 174.540 176.117 -0.538 0.000 1.066 87 I CA -0.778 60.265 61.300 -0.429 0.000 1.053 87 I CB 1.181 39.116 38.000 -0.109 0.000 1.241 87 I HN 0.651 nan 8.210 nan 0.000 0.421 88 R N 6.196 126.393 120.500 -0.504 0.000 2.480 88 R HA 0.413 4.748 4.340 -0.008 0.000 0.306 88 R C -1.872 174.244 176.300 -0.307 0.000 0.958 88 R CA -0.651 55.265 56.100 -0.307 0.000 0.861 88 R CB 1.789 31.962 30.300 -0.212 0.000 1.171 88 R HN 0.472 nan 8.270 nan 0.000 0.445 89 Y N 3.408 123.678 120.300 -0.050 0.000 2.404 89 Y HA 0.185 4.730 4.550 -0.009 0.000 0.344 89 Y C 1.220 177.103 175.900 -0.028 0.000 0.970 89 Y CA -0.426 57.653 58.100 -0.035 0.000 1.180 89 Y CB 0.956 39.402 38.460 -0.023 0.000 1.138 89 Y HN 0.466 nan 8.280 nan 0.000 0.510 90 L N 2.352 123.616 121.223 0.069 0.000 2.298 90 L HA 0.441 4.776 4.340 -0.008 0.000 0.209 90 L C 0.803 177.701 176.870 0.047 0.000 1.084 90 L CA 0.277 55.140 54.840 0.038 0.000 0.816 90 L CB 0.121 42.176 42.059 -0.008 0.000 0.967 90 L HN 0.659 nan 8.230 nan 0.000 0.460 91 A N -0.383 122.472 122.820 0.059 0.000 2.605 91 A HA 0.614 4.929 4.320 -0.008 0.000 0.294 91 A C -2.710 174.913 177.584 0.064 0.000 1.062 91 A CA -0.886 51.181 52.037 0.050 0.000 0.682 91 A CB 0.586 19.606 19.000 0.034 0.000 1.278 91 A HN -0.175 nan 8.150 nan 0.000 0.410 92 P HA 0.305 nan 4.420 nan 0.000 0.269 92 P C -0.520 176.821 177.300 0.068 0.000 1.209 92 P CA 0.106 63.244 63.100 0.063 0.000 0.776 92 P CB 0.789 32.515 31.700 0.044 0.000 0.876 93 V N 3.329 123.291 119.914 0.080 0.000 2.348 93 V HA 0.124 4.239 4.120 -0.008 0.000 0.270 93 V C 1.635 177.781 176.094 0.086 0.000 1.037 93 V CA 0.132 62.478 62.300 0.077 0.000 0.872 93 V CB 0.451 32.320 31.823 0.077 0.000 1.002 93 V HN 0.751 nan 8.190 nan 0.000 0.464 94 T N -0.187 114.416 114.554 0.082 0.000 3.086 94 T HA 0.251 4.596 4.350 -0.008 0.000 0.250 94 T C 0.532 175.289 174.700 0.094 0.000 1.074 94 T CA 0.373 62.528 62.100 0.092 0.000 0.988 94 T CB 0.021 68.932 68.868 0.073 0.000 0.988 94 T HN 0.771 nan 8.240 nan 0.000 0.530 95 S N -0.205 115.545 115.700 0.084 0.000 2.636 95 S HA 0.689 5.155 4.470 -0.008 0.000 0.268 95 S C -0.664 173.977 174.600 0.067 0.000 1.159 95 S CA -0.830 57.416 58.200 0.077 0.000 0.815 95 S CB 0.791 64.029 63.200 0.064 0.000 1.130 95 S HN 0.657 nan 8.310 nan 0.000 0.471 96 A N 2.515 125.370 122.820 0.059 0.000 2.553 96 A HA 0.497 4.812 4.320 -0.008 0.000 0.258 96 A C -1.646 175.974 177.584 0.060 0.000 1.069 96 A CA -0.163 51.905 52.037 0.051 0.000 0.767 96 A CB -1.030 17.997 19.000 0.044 0.000 0.997 96 A HN 0.647 nan 8.150 nan 0.000 0.512 97 P HA 0.364 nan 4.420 nan 0.000 0.281 97 P C -0.744 176.611 177.300 0.092 0.000 1.281 97 P CA -0.512 62.636 63.100 0.080 0.000 0.811 97 P CB 1.058 32.797 31.700 0.065 0.000 1.154 98 E N -0.145 120.139 120.200 0.139 0.000 2.145 98 E HA 0.374 4.720 4.350 -0.008 0.000 0.262 98 E C -0.944 175.782 176.600 0.210 0.000 0.883 98 E CA -0.865 55.627 56.400 0.152 0.000 0.748 98 E CB 1.770 31.554 29.700 0.141 0.000 1.140 98 E HN 0.121 nan 8.360 nan 0.000 0.417 99 V N 4.214 124.211 119.914 0.137 0.000 2.350 99 V HA 0.297 4.412 4.120 -0.008 0.000 0.276 99 V C -0.094 176.085 176.094 0.141 0.000 1.028 99 V CA -0.561 61.803 62.300 0.107 0.000 0.860 99 V CB 0.888 32.716 31.823 0.008 0.000 0.990 99 V HN 0.550 nan 8.190 nan 0.000 0.453 100 K N 3.530 124.051 120.400 0.201 0.000 2.328 100 K HA 0.876 5.191 4.320 -0.008 0.000 0.246 100 K C -1.419 175.287 176.600 0.176 0.000 0.955 100 K CA -0.900 55.507 56.287 0.200 0.000 0.817 100 K CB 3.027 35.672 32.500 0.243 0.000 1.208 100 K HN 0.397 nan 8.250 nan 0.000 0.432 101 V N 1.548 121.565 119.914 0.172 0.000 2.932 101 V HA 0.494 4.609 4.120 -0.008 0.000 0.307 101 V C -1.640 174.578 176.094 0.207 0.000 1.147 101 V CA -0.704 61.700 62.300 0.173 0.000 0.951 101 V CB 2.081 33.994 31.823 0.150 0.000 1.031 101 V HN 0.798 nan 8.190 nan 0.000 0.426 102 R N 5.219 125.840 120.500 0.201 0.000 2.711 102 R HA 0.405 4.740 4.340 -0.008 0.000 0.284 102 R C -1.091 175.373 176.300 0.274 0.000 0.968 102 R CA -0.741 55.494 56.100 0.225 0.000 0.924 102 R CB 1.506 31.901 30.300 0.158 0.000 1.162 102 R HN 0.858 nan 8.270 nan 0.000 0.465 103 W N 7.375 128.733 121.300 0.096 0.000 2.356 103 W HA 0.201 4.857 4.660 -0.006 0.000 0.311 103 W C -2.028 174.526 176.519 0.059 0.000 1.328 103 W CA -1.450 55.941 57.345 0.076 0.000 1.251 103 W CB 0.960 30.472 29.460 0.086 0.000 1.280 103 W HN 0.552 nan 8.180 nan 0.000 0.524 104 P HA -0.019 nan 4.420 nan 0.000 0.277 104 P C -0.709 176.363 177.300 -0.381 0.000 1.276 104 P CA 0.017 62.897 63.100 -0.366 0.000 0.788 104 P CB 0.745 32.217 31.700 -0.380 0.000 1.114 105 D N -0.091 120.191 120.400 -0.197 0.000 2.767 105 D HA 0.162 4.797 4.640 -0.008 0.000 0.231 105 D C -0.134 176.092 176.300 -0.124 0.000 1.105 105 D CA 0.138 54.075 54.000 -0.106 0.000 1.024 105 D CB -0.835 39.936 40.800 -0.049 0.000 1.123 105 D HN 0.396 nan 8.370 nan 0.000 0.470 106 T N -1.129 113.307 114.554 -0.196 0.000 2.681 106 T HA 0.638 4.983 4.350 -0.008 0.000 0.296 106 T C -0.641 174.127 174.700 0.114 0.000 1.157 106 T CA -1.148 60.887 62.100 -0.109 0.000 1.025 106 T CB 1.545 70.282 68.868 -0.219 0.000 1.441 106 T HN 0.278 nan 8.240 nan 0.000 0.504 107 N N -1.158 117.654 118.700 0.186 0.000 2.853 107 N HA 0.500 5.235 4.740 -0.008 0.000 0.258 107 N C -0.978 174.698 175.510 0.276 0.000 1.444 107 N CA -1.237 52.019 53.050 0.343 0.000 0.837 107 N CB 0.720 39.328 38.487 0.202 0.000 1.489 107 N HN 0.596 nan 8.380 nan 0.000 0.529 108 L N 0.686 122.046 121.223 0.228 0.000 3.017 108 L HA 0.289 4.624 4.340 -0.008 0.000 0.255 108 L C 1.385 178.295 176.870 0.067 0.000 1.247 108 L CA -0.155 54.769 54.840 0.141 0.000 1.038 108 L CB -0.090 42.032 42.059 0.105 0.000 1.380 108 L HN 0.793 nan 8.230 nan 0.000 0.548 109 S N -0.078 115.660 115.700 0.064 0.000 2.402 109 S HA -0.109 4.356 4.470 -0.008 0.000 0.233 109 S C -0.558 174.056 174.600 0.024 0.000 1.030 109 S CA 0.951 59.172 58.200 0.035 0.000 1.003 109 S CB -1.305 61.917 63.200 0.036 0.000 0.813 109 S HN 0.255 nan 8.310 nan 0.000 0.477 110 P HA -0.046 nan 4.420 nan 0.000 0.217 110 P C 1.409 178.719 177.300 0.015 0.000 1.148 110 P CA 0.922 64.036 63.100 0.023 0.000 0.828 110 P CB -0.228 31.490 31.700 0.029 0.000 0.783 111 L N -1.008 120.223 121.223 0.014 0.000 2.191 111 L HA -0.200 4.135 4.340 -0.008 0.000 0.212 111 L C 2.376 179.242 176.870 -0.007 0.000 1.103 111 L CA 1.420 56.261 54.840 0.001 0.000 0.769 111 L CB -0.865 41.188 42.059 -0.010 0.000 0.908 111 L HN 0.067 nan 8.230 nan 0.000 0.438 112 Q N -0.428 119.368 119.800 -0.007 0.000 2.297 112 Q HA -0.073 4.262 4.340 -0.008 0.000 0.204 112 Q C 1.426 177.422 176.000 -0.006 0.000 0.962 112 Q CA 0.659 56.455 55.803 -0.011 0.000 0.879 112 Q CB 0.169 28.900 28.738 -0.010 0.000 0.947 112 Q HN 0.343 nan 8.270 nan 0.000 0.462 113 R N -0.555 119.945 120.500 -0.000 0.000 2.427 113 R HA 0.150 4.485 4.340 -0.008 0.000 0.262 113 R C 0.569 176.870 176.300 0.003 0.000 0.943 113 R CA 0.479 56.580 56.100 0.002 0.000 1.081 113 R CB 0.650 30.953 30.300 0.005 0.000 1.166 113 R HN 0.313 nan 8.270 nan 0.000 0.534 114 G N 1.824 110.625 108.800 0.002 0.000 2.198 114 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.257 114 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.257 114 G C -0.037 174.868 174.900 0.008 0.000 1.042 114 G CA 0.083 45.185 45.100 0.004 0.000 0.791 114 G HN 0.140 nan 8.290 nan 0.000 0.502 115 R N 0.032 120.538 120.500 0.010 0.000 2.740 115 R HA 0.413 4.748 4.340 -0.008 0.000 0.282 115 R C 0.718 177.029 176.300 0.019 0.000 0.969 115 R CA -0.635 55.473 56.100 0.015 0.000 0.918 115 R CB 1.222 31.531 30.300 0.015 0.000 1.175 115 R HN 0.548 nan 8.270 nan 0.000 0.464 116 K N 0.892 121.306 120.400 0.023 0.000 2.355 116 K HA 0.450 4.765 4.320 -0.008 0.000 0.270 116 K C -0.733 175.889 176.600 0.036 0.000 1.003 116 K CA -0.245 56.060 56.287 0.031 0.000 0.957 116 K CB 0.890 33.410 32.500 0.033 0.000 0.939 116 K HN 0.459 nan 8.250 nan 0.000 0.482 117 A N 3.253 126.102 122.820 0.047 0.000 2.330 117 A HA 0.377 4.692 4.320 -0.008 0.000 0.313 117 A C -1.066 176.564 177.584 0.078 0.000 1.124 117 A CA -1.018 51.056 52.037 0.061 0.000 0.774 117 A CB 0.885 19.928 19.000 0.073 0.000 1.198 117 A HN 0.763 nan 8.150 nan 0.000 0.465 118 K N 0.818 121.259 120.400 0.067 0.000 2.156 118 K HA 0.706 5.021 4.320 -0.008 0.000 0.254 118 K C -1.257 175.380 176.600 0.062 0.000 0.950 118 K CA -0.699 55.632 56.287 0.073 0.000 0.849 118 K CB 2.394 34.922 32.500 0.047 0.000 1.100 118 K HN 0.461 nan 8.250 nan 0.000 0.434 119 V N 2.051 122.016 119.914 0.085 0.000 2.932 119 V HA 0.304 4.419 4.120 -0.008 0.000 0.307 119 V C -1.658 174.478 176.094 0.070 0.000 1.147 119 V CA -0.830 61.479 62.300 0.016 0.000 0.951 119 V CB 2.006 33.802 31.823 -0.044 0.000 1.031 119 V HN 0.740 nan 8.190 nan 0.000 0.426 120 K N 6.265 126.663 120.400 -0.002 0.000 2.263 120 K HA 0.651 4.967 4.320 -0.008 0.000 0.272 120 K C -1.426 175.200 176.600 0.044 0.000 1.033 120 K CA -0.534 55.779 56.287 0.043 0.000 0.884 120 K CB 0.991 33.488 32.500 -0.005 0.000 1.107 120 K HN 0.724 nan 8.250 nan 0.000 0.460 121 L N 3.515 124.847 121.223 0.181 0.000 2.329 121 L HA 0.388 4.724 4.340 -0.008 0.000 0.279 121 L C -0.204 176.798 176.870 0.219 0.000 1.014 121 L CA -0.730 54.219 54.840 0.182 0.000 0.814 121 L CB 1.804 44.008 42.059 0.243 0.000 1.257 121 L HN 0.687 nan 8.230 nan 0.000 0.424 122 E N 2.736 123.031 120.200 0.159 0.000 2.109 122 E HA 0.470 4.816 4.350 -0.008 0.000 0.278 122 E C -1.595 175.118 176.600 0.189 0.000 0.954 122 E CA -0.581 55.916 56.400 0.161 0.000 0.779 122 E CB 1.596 31.352 29.700 0.094 0.000 1.093 122 E HN 0.314 nan 8.360 nan 0.000 0.401 123 V N 4.722 124.783 119.914 0.246 0.000 2.513 123 V HA 0.332 4.447 4.120 -0.008 0.000 0.299 123 V C -0.340 175.790 176.094 0.061 0.000 1.035 123 V CA -0.735 61.647 62.300 0.137 0.000 0.889 123 V CB 1.670 33.500 31.823 0.011 0.000 0.988 123 V HN 0.739 nan 8.190 nan 0.000 0.440 124 Q N 3.404 123.214 119.800 0.017 0.000 2.375 124 Q HA 0.668 5.003 4.340 -0.008 0.000 0.271 124 Q C -1.228 174.625 176.000 -0.246 0.000 1.074 124 Q CA -0.673 55.036 55.803 -0.157 0.000 0.808 124 Q CB 3.276 31.914 28.738 -0.167 0.000 1.327 124 Q HN 0.681 nan 8.270 nan 0.000 0.441 125 L N 2.737 123.711 121.223 -0.416 0.000 2.305 125 L HA 0.591 4.926 4.340 -0.008 0.000 0.284 125 L C -1.707 174.895 176.870 -0.447 0.000 1.013 125 L CA -0.513 54.163 54.840 -0.273 0.000 0.819 125 L CB 0.587 42.552 42.059 -0.157 0.000 1.227 125 L HN 0.520 nan 8.230 nan 0.000 0.417 126 F N 3.888 123.847 119.950 0.014 0.000 2.522 126 F HA 0.569 5.092 4.527 -0.007 0.000 0.324 126 F C -0.085 175.730 175.800 0.024 0.000 1.077 126 F CA -0.644 57.369 58.000 0.021 0.000 0.944 126 F CB 1.771 40.784 39.000 0.022 0.000 1.175 126 F HN 0.379 nan 8.300 nan 0.000 0.468 127 C N 3.299 122.721 119.300 0.203 0.000 2.432 127 C HA 0.442 4.897 4.460 -0.008 0.000 0.334 127 C C -0.735 174.327 174.990 0.121 0.000 1.155 127 C CA -0.794 58.303 59.018 0.131 0.000 1.335 127 C CB -0.592 27.201 27.740 0.089 0.000 1.964 127 C HN 0.933 nan 8.230 nan 0.000 0.444 128 D N 3.889 124.348 120.400 0.098 0.000 2.837 128 D HA -0.162 4.473 4.640 -0.008 0.000 0.230 128 D C 1.155 177.502 176.300 0.079 0.000 1.152 128 D CA 2.262 56.306 54.000 0.073 0.000 0.736 128 D CB -1.328 39.508 40.800 0.060 0.000 1.084 128 D HN 1.787 nan 8.370 nan 0.000 0.429 129 G N -0.792 108.070 108.800 0.102 0.000 2.179 129 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.260 129 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.260 129 G C 0.244 175.254 174.900 0.183 0.000 0.977 129 G CA 0.760 45.913 45.100 0.088 0.000 0.641 129 G HN 0.484 nan 8.290 nan 0.000 0.533 130 K N -0.360 120.172 120.400 0.220 0.000 2.207 130 K HA 0.633 4.948 4.320 -0.008 0.000 0.255 130 K C -0.362 176.367 176.600 0.216 0.000 0.941 130 K CA -1.132 55.280 56.287 0.207 0.000 0.825 130 K CB 2.282 34.847 32.500 0.110 0.000 1.119 130 K HN 0.090 nan 8.250 nan 0.000 0.430 131 L N 2.828 124.125 121.223 0.124 0.000 2.433 131 L HA 0.059 4.394 4.340 -0.008 0.000 0.275 131 L C 0.029 176.820 176.870 -0.133 0.000 1.128 131 L CA 0.389 55.107 54.840 -0.202 0.000 0.875 131 L CB 0.184 42.130 42.059 -0.189 0.000 1.171 131 L HN 0.794 nan 8.230 nan 0.000 0.463 132 C N 3.993 123.194 119.300 -0.164 0.000 3.019 132 C HA 0.737 5.192 4.460 -0.008 0.000 0.295 132 C C 0.818 175.758 174.990 -0.083 0.000 1.256 132 C CA 0.080 59.057 59.018 -0.068 0.000 1.706 132 C CB -1.077 26.656 27.740 -0.011 0.000 2.153 132 C HN 0.909 nan 8.230 nan 0.000 0.618 133 A N 0.308 123.021 122.820 -0.178 0.000 2.589 133 A HA 0.695 5.010 4.320 -0.008 0.000 0.296 133 A C -1.450 175.996 177.584 -0.231 0.000 1.062 133 A CA -0.207 51.704 52.037 -0.209 0.000 0.686 133 A CB 1.002 19.862 19.000 -0.233 0.000 1.282 133 A HN 0.169 nan 8.150 nan 0.000 0.404 134 Q N 0.644 120.318 119.800 -0.210 0.000 2.340 134 Q HA 0.762 5.097 4.340 -0.008 0.000 0.268 134 Q C -1.883 174.063 176.000 -0.090 0.000 1.031 134 Q CA -0.387 55.333 55.803 -0.138 0.000 0.804 134 Q CB 1.417 30.082 28.738 -0.122 0.000 1.286 134 Q HN 0.990 nan 8.270 nan 0.000 0.448 135 F N 2.902 122.742 119.950 -0.183 0.000 2.556 135 F HA 0.587 5.111 4.527 -0.005 0.000 0.314 135 F C -1.519 174.247 175.800 -0.057 0.000 1.106 135 F CA -0.640 57.267 58.000 -0.154 0.000 0.911 135 F CB 1.902 40.804 39.000 -0.165 0.000 1.190 135 F HN 0.551 nan 8.300 nan 0.000 0.448 136 D N 4.247 124.364 120.400 -0.472 0.000 2.549 136 D HA 0.457 5.092 4.640 -0.008 0.000 0.251 136 D C -0.612 175.355 176.300 -0.554 0.000 1.153 136 D CA -0.258 53.580 54.000 -0.270 0.000 0.861 136 D CB 2.003 42.748 40.800 -0.091 0.000 1.207 136 D HN 0.830 nan 8.370 nan 0.000 0.543 137 G N 1.006 109.647 108.800 -0.265 0.000 2.524 137 G HA2 0.495 4.450 3.960 -0.008 0.000 0.310 137 G HA3 0.495 4.450 3.960 -0.008 0.000 0.310 137 G C -1.272 173.609 174.900 -0.032 0.000 1.279 137 G CA -0.587 44.365 45.100 -0.247 0.000 0.974 137 G HN 0.303 nan 8.290 nan 0.000 0.484 138 L N 1.849 122.981 121.223 -0.152 0.000 2.262 138 L HA 0.610 4.945 4.340 -0.008 0.000 0.288 138 L C -1.346 175.460 176.870 -0.107 0.000 1.035 138 L CA -1.058 53.756 54.840 -0.045 0.000 0.820 138 L CB -0.015 42.016 42.059 -0.046 0.000 1.204 138 L HN 0.447 nan 8.230 nan 0.000 0.424 139 Y N 3.756 124.104 120.300 0.081 0.000 2.360 139 Y HA 0.649 5.195 4.550 -0.007 0.000 0.337 139 Y C -0.052 175.889 175.900 0.068 0.000 1.039 139 Y CA -0.693 57.464 58.100 0.095 0.000 1.109 139 Y CB 1.867 40.398 38.460 0.118 0.000 1.201 139 Y HN 0.263 nan 8.280 nan 0.000 0.458 140 V N 2.266 122.299 119.914 0.198 0.000 2.540 140 V HA 0.427 4.542 4.120 -0.008 0.000 0.302 140 V C -0.535 175.625 176.094 0.111 0.000 1.035 140 V CA -0.907 61.470 62.300 0.128 0.000 0.873 140 V CB 1.924 33.797 31.823 0.083 0.000 0.992 140 V HN 0.777 nan 8.190 nan 0.000 0.428 141 S N 3.244 118.994 115.700 0.083 0.000 2.438 141 S HA 0.573 5.038 4.470 -0.008 0.000 0.316 141 S C -0.354 174.271 174.600 0.041 0.000 1.084 141 S CA -0.460 57.768 58.200 0.047 0.000 1.107 141 S CB 1.392 64.607 63.200 0.026 0.000 0.981 141 S HN 0.482 nan 8.310 nan 0.000 0.466 142 V N 6.908 126.846 119.914 0.040 0.000 2.334 142 V HA 0.379 4.494 4.120 -0.008 0.000 0.281 142 V C -1.717 174.394 176.094 0.029 0.000 1.016 142 V CA -1.836 60.487 62.300 0.037 0.000 0.832 142 V CB 0.934 32.785 31.823 0.046 0.000 0.999 142 V HN 0.651 nan 8.190 nan 0.000 0.439 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.107 63.100 0.012 0.000 0.800 143 P CB 0.000 31.704 31.700 0.006 0.000 0.726