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 1q46_1_A DATA FIRST_RESID 2 DATA SEQUENCE TSHCRFYENK YPEIDDIVMV NVQQIAEMGA YVKLLEYDNI EGMILLSELS DATA SEQUENCE RRRIRSIQKL IRVGKNDVAV VLRVDKEKGY IDLSKRRVSS EDIIKCEEKY DATA SEQUENCE QKSKTVHSIL RYCAEKFQIP LEELYKTIAW PLSRKFGHAY EAFKLSIIDE DATA SEQUENCE TVWEGIEPPS KDVLDELKNY ISKR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 3 S N 1.782 117.517 115.700 0.058 0.000 2.666 3 S HA 0.376 4.839 4.470 -0.011 0.000 0.239 3 S C 0.299 175.052 174.600 0.256 0.000 1.031 3 S CA 0.058 58.339 58.200 0.134 0.000 1.015 3 S CB -0.465 62.830 63.200 0.159 0.000 0.981 3 S HN 1.283 nan 8.310 nan 0.000 0.547 4 H N -1.374 117.785 119.070 0.148 0.000 3.079 4 H HA 0.739 5.289 4.556 -0.011 0.000 0.356 4 H C -1.647 173.790 175.328 0.181 0.000 1.221 4 H CA -0.777 55.403 56.048 0.220 0.000 1.185 4 H CB 1.213 31.054 29.762 0.131 0.000 1.882 4 H HN 0.297 nan 8.280 nan 0.000 0.543 5 C N 3.446 122.853 119.300 0.178 0.000 3.289 5 C HA 0.466 4.919 4.460 -0.011 0.000 0.354 5 C C -0.645 174.351 174.990 0.010 0.000 1.201 5 C CA -0.693 58.328 59.018 0.006 0.000 1.199 5 C CB 1.269 28.975 27.740 -0.056 0.000 1.511 5 C HN 1.254 nan 8.230 nan 0.000 0.506 6 R N 2.468 122.920 120.500 -0.079 0.000 2.694 6 R HA 0.343 4.676 4.340 -0.011 0.000 0.268 6 R C 0.245 176.417 176.300 -0.214 0.000 1.061 6 R CA 0.097 56.085 56.100 -0.187 0.000 1.133 6 R CB 0.174 30.359 30.300 -0.192 0.000 1.020 6 R HN 0.588 nan 8.270 nan 0.000 0.475 7 F N 0.345 119.902 119.950 -0.654 0.000 2.259 7 F HA 0.068 4.589 4.527 -0.011 0.000 0.298 7 F C 0.517 175.972 175.800 -0.574 0.000 1.088 7 F CA -0.057 57.498 58.000 -0.742 0.000 1.358 7 F CB -0.619 37.686 39.000 -1.158 0.000 1.040 7 F HN 0.425 nan 8.300 nan 0.000 0.505 8 Y N -0.963 119.287 120.300 -0.084 0.000 2.602 8 Y HA 0.285 4.829 4.550 -0.011 0.000 0.330 8 Y C 1.612 176.964 175.900 -0.914 0.000 1.114 8 Y CA -1.118 56.772 58.100 -0.350 0.000 1.182 8 Y CB 0.709 38.963 38.460 -0.344 0.000 1.305 8 Y HN -0.256 nan 8.280 nan 0.000 0.502 9 E N 1.128 120.634 120.200 -1.157 0.000 2.051 9 E HA -0.170 4.174 4.350 -0.011 0.000 0.192 9 E C -0.008 176.209 176.600 -0.638 0.000 0.991 9 E CA 0.715 56.268 56.400 -1.412 0.000 0.799 9 E CB -0.080 29.124 29.700 -0.828 0.000 0.748 9 E HN 0.660 nan 8.360 nan 0.000 0.449 10 N N 1.067 119.595 118.700 -0.288 0.000 2.497 10 N HA -0.043 4.690 4.740 -0.011 0.000 0.268 10 N C 0.150 175.663 175.510 0.005 0.000 1.171 10 N CA 0.171 53.178 53.050 -0.072 0.000 0.948 10 N CB 1.146 39.663 38.487 0.051 0.000 1.069 10 N HN 0.060 nan 8.380 nan 0.000 0.460 11 K N 1.346 121.737 120.400 -0.016 0.000 2.057 11 K HA -0.081 4.233 4.320 -0.011 0.000 0.206 11 K C -0.005 176.521 176.600 -0.123 0.000 1.050 11 K CA 1.246 57.466 56.287 -0.112 0.000 0.935 11 K CB -0.097 32.260 32.500 -0.238 0.000 0.715 11 K HN 0.551 nan 8.250 nan 0.000 0.439 12 Y N 0.711 121.082 120.300 0.118 0.000 2.457 12 Y HA 0.237 4.780 4.550 -0.010 0.000 0.333 12 Y C -2.074 173.764 175.900 -0.103 0.000 1.119 12 Y CA -2.910 55.168 58.100 -0.036 0.000 1.143 12 Y CB 1.035 39.461 38.460 -0.057 0.000 1.230 12 Y HN 0.002 nan 8.280 nan 0.000 0.469 13 P HA 0.114 nan 4.420 nan 0.000 0.276 13 P C -0.844 176.430 177.300 -0.043 0.000 1.252 13 P CA -0.355 62.591 63.100 -0.257 0.000 0.802 13 P CB 1.284 32.656 31.700 -0.547 0.000 1.035 14 E N -0.049 120.148 120.200 -0.004 0.000 2.280 14 E HA 0.352 4.696 4.350 -0.011 0.000 0.264 14 E C -0.045 176.542 176.600 -0.021 0.000 1.064 14 E CA -0.680 55.719 56.400 -0.003 0.000 0.900 14 E CB 0.305 30.009 29.700 0.007 0.000 1.123 14 E HN 0.290 nan 8.360 nan 0.000 0.418 15 I N 2.517 123.075 120.570 -0.022 0.000 2.634 15 I HA -0.054 4.109 4.170 -0.011 0.000 0.284 15 I C 0.134 176.241 176.117 -0.017 0.000 1.124 15 I CA 0.622 61.907 61.300 -0.024 0.000 1.417 15 I CB 0.348 38.334 38.000 -0.024 0.000 1.396 15 I HN 0.673 nan 8.210 nan 0.000 0.571 16 D N 1.797 122.187 120.400 -0.017 0.000 2.876 16 D HA -0.150 4.483 4.640 -0.011 0.000 0.196 16 D C -0.103 176.194 176.300 -0.005 0.000 1.014 16 D CA 0.890 54.883 54.000 -0.011 0.000 1.012 16 D CB -0.781 40.013 40.800 -0.009 0.000 1.080 16 D HN 0.544 nan 8.370 nan 0.000 0.438 17 D N 0.228 120.625 120.400 -0.006 0.000 2.372 17 D HA 0.215 4.849 4.640 -0.011 0.000 0.243 17 D C 0.799 177.107 176.300 0.014 0.000 1.121 17 D CA 0.025 54.030 54.000 0.008 0.000 0.898 17 D CB 0.648 41.457 40.800 0.015 0.000 1.202 17 D HN 0.065 nan 8.370 nan 0.000 0.428 18 I N 2.928 123.517 120.570 0.032 0.000 2.307 18 I HA 0.165 4.328 4.170 -0.011 0.000 0.289 18 I C 0.228 176.387 176.117 0.070 0.000 1.021 18 I CA -0.761 60.560 61.300 0.035 0.000 1.224 18 I CB 0.504 38.524 38.000 0.033 0.000 1.376 18 I HN 0.063 nan 8.210 nan 0.000 0.470 19 V N 4.513 124.461 119.914 0.057 0.000 2.881 19 V HA 0.682 4.796 4.120 -0.011 0.000 0.316 19 V C -0.169 175.941 176.094 0.026 0.000 1.070 19 V CA -1.032 61.325 62.300 0.095 0.000 0.976 19 V CB 2.180 34.054 31.823 0.084 0.000 1.038 19 V HN 0.688 nan 8.190 nan 0.000 0.446 20 M N 4.804 124.402 119.600 -0.004 0.000 2.188 20 M HA 0.711 5.184 4.480 -0.011 0.000 0.357 20 M C -0.536 175.676 176.300 -0.147 0.000 1.204 20 M CA -0.152 55.050 55.300 -0.164 0.000 1.095 20 M CB 1.004 33.326 32.600 -0.463 0.000 1.604 20 M HN 1.190 nan 8.290 nan 0.000 0.464 21 V N 2.669 122.503 119.914 -0.132 0.000 3.130 21 V HA 0.775 4.888 4.120 -0.011 0.000 0.310 21 V C -1.433 174.611 176.094 -0.085 0.000 1.158 21 V CA -0.878 61.369 62.300 -0.089 0.000 1.029 21 V CB 2.230 34.024 31.823 -0.049 0.000 1.057 21 V HN 0.936 nan 8.190 nan 0.000 0.436 22 N N 0.938 119.606 118.700 -0.053 0.000 2.372 22 N HA 0.597 5.330 4.740 -0.011 0.000 0.285 22 N C -1.043 174.459 175.510 -0.013 0.000 1.008 22 N CA -0.513 52.517 53.050 -0.034 0.000 0.880 22 N CB 2.086 40.559 38.487 -0.023 0.000 1.239 22 N HN 0.759 nan 8.380 nan 0.000 0.484 23 V N 4.426 124.335 119.914 -0.010 0.000 2.397 23 V HA 0.049 4.162 4.120 -0.011 0.000 0.262 23 V C 1.206 177.311 176.094 0.019 0.000 1.047 23 V CA 0.164 62.465 62.300 0.003 0.000 1.003 23 V CB 0.635 32.454 31.823 -0.008 0.000 1.037 23 V HN 0.796 nan 8.190 nan 0.000 0.480 24 Q N 3.513 123.338 119.800 0.042 0.000 2.096 24 Q HA -0.007 4.326 4.340 -0.011 0.000 0.197 24 Q C 0.675 176.713 176.000 0.063 0.000 0.964 24 Q CA 0.971 56.804 55.803 0.050 0.000 0.838 24 Q CB 0.231 29.005 28.738 0.059 0.000 0.906 24 Q HN 0.949 nan 8.270 nan 0.000 0.444 25 Q N -0.843 119.015 119.800 0.095 0.000 2.756 25 Q HA 0.375 4.708 4.340 -0.011 0.000 0.295 25 Q C -1.587 174.447 176.000 0.057 0.000 0.903 25 Q CA -0.747 55.110 55.803 0.091 0.000 0.768 25 Q CB 1.069 29.888 28.738 0.135 0.000 1.472 25 Q HN -0.031 nan 8.270 nan 0.000 0.416 26 I N 1.509 122.089 120.570 0.018 0.000 2.437 26 I HA 0.635 4.799 4.170 -0.011 0.000 0.279 26 I C 0.099 176.184 176.117 -0.055 0.000 1.028 26 I CA -0.450 60.817 61.300 -0.055 0.000 1.142 26 I CB 0.075 38.047 38.000 -0.046 0.000 1.266 26 I HN 0.852 nan 8.210 nan 0.000 0.461 27 A N 5.075 127.814 122.820 -0.136 0.000 2.301 27 A HA 0.360 4.674 4.320 -0.011 0.000 0.287 27 A C 1.254 178.781 177.584 -0.094 0.000 1.274 27 A CA -0.182 51.814 52.037 -0.068 0.000 0.865 27 A CB 0.681 19.663 19.000 -0.029 0.000 1.324 27 A HN 0.746 nan 8.150 nan 0.000 0.508 28 E N -1.063 119.106 120.200 -0.052 0.000 2.285 28 E HA -0.069 4.275 4.350 -0.011 0.000 0.194 28 E C 1.660 178.215 176.600 -0.075 0.000 0.997 28 E CA 0.760 57.130 56.400 -0.050 0.000 0.845 28 E CB -0.120 29.566 29.700 -0.022 0.000 0.782 28 E HN 0.683 nan 8.360 nan 0.000 0.491 29 M N -0.580 118.958 119.600 -0.104 0.000 2.334 29 M HA 0.149 4.623 4.480 -0.011 0.000 0.266 29 M C 1.151 177.349 176.300 -0.169 0.000 1.082 29 M CA 1.084 56.313 55.300 -0.117 0.000 1.141 29 M CB 0.744 33.279 32.600 -0.108 0.000 1.380 29 M HN 0.148 nan 8.290 nan 0.000 0.440 30 G N -0.426 108.217 108.800 -0.261 0.000 2.399 30 G HA2 0.518 4.472 3.960 -0.011 0.000 0.256 30 G HA3 0.518 4.472 3.960 -0.011 0.000 0.256 30 G C -2.107 172.562 174.900 -0.385 0.000 1.236 30 G CA -0.286 44.653 45.100 -0.268 0.000 0.914 30 G HN 0.302 nan 8.290 nan 0.000 0.482 31 A N -0.772 121.844 122.820 -0.339 0.000 2.324 31 A HA 0.818 5.131 4.320 -0.011 0.000 0.330 31 A C -1.376 176.008 177.584 -0.334 0.000 1.165 31 A CA -0.478 51.376 52.037 -0.304 0.000 0.813 31 A CB 0.689 19.603 19.000 -0.143 0.000 1.197 31 A HN 0.702 nan 8.150 nan 0.000 0.484 32 Y N 1.305 121.580 120.300 -0.040 0.000 2.330 32 Y HA 0.496 5.040 4.550 -0.011 0.000 0.336 32 Y C 0.590 176.469 175.900 -0.035 0.000 1.036 32 Y CA -0.506 57.569 58.100 -0.042 0.000 1.125 32 Y CB 1.918 40.355 38.460 -0.039 0.000 1.194 32 Y HN 0.688 nan 8.280 nan 0.000 0.469 33 V N 0.349 120.336 119.914 0.121 0.000 3.160 33 V HA 0.728 4.842 4.120 -0.011 0.000 0.310 33 V C -1.376 174.742 176.094 0.040 0.000 1.181 33 V CA -1.471 60.860 62.300 0.052 0.000 1.047 33 V CB 2.236 34.066 31.823 0.011 0.000 1.068 33 V HN 0.738 nan 8.190 nan 0.000 0.441 34 K N 1.719 122.127 120.400 0.013 0.000 2.316 34 K HA 0.699 5.013 4.320 -0.011 0.000 0.251 34 K C -1.179 175.414 176.600 -0.011 0.000 0.934 34 K CA -0.875 55.414 56.287 0.004 0.000 0.802 34 K CB 2.477 34.974 32.500 -0.004 0.000 1.171 34 K HN 0.692 nan 8.250 nan 0.000 0.426 35 L N 5.126 126.348 121.223 -0.001 0.000 2.334 35 L HA 0.146 4.480 4.340 -0.011 0.000 0.286 35 L C 1.224 178.081 176.870 -0.022 0.000 1.108 35 L CA -0.424 54.424 54.840 0.013 0.000 0.875 35 L CB 0.102 42.194 42.059 0.055 0.000 1.246 35 L HN 0.746 nan 8.230 nan 0.000 0.439 36 L N 1.925 123.102 121.223 -0.077 0.000 2.189 36 L HA -0.216 4.118 4.340 -0.011 0.000 0.214 36 L C 1.805 178.439 176.870 -0.394 0.000 1.097 36 L CA 1.576 56.330 54.840 -0.144 0.000 0.764 36 L CB -0.169 41.834 42.059 -0.094 0.000 0.900 36 L HN 0.681 nan 8.230 nan 0.000 0.436 37 E N -1.629 118.365 120.200 -0.343 0.000 2.447 37 E HA -0.037 4.307 4.350 -0.011 0.000 0.195 37 E C -0.073 176.032 176.600 -0.825 0.000 1.028 37 E CA 0.199 56.099 56.400 -0.835 0.000 0.876 37 E CB 0.355 29.899 29.700 -0.259 0.000 0.885 37 E HN 0.426 nan 8.360 nan 0.000 0.500 38 Y N 0.671 120.762 120.300 -0.349 0.000 2.617 38 Y HA 0.168 4.712 4.550 -0.010 0.000 0.328 38 Y C -0.251 175.530 175.900 -0.199 0.000 0.946 38 Y CA -0.965 56.993 58.100 -0.238 0.000 1.241 38 Y CB 0.221 38.596 38.460 -0.142 0.000 1.226 38 Y HN -0.133 nan 8.280 nan 0.000 0.582 39 D N 1.732 122.040 120.400 -0.153 0.000 2.708 39 D HA -0.271 4.362 4.640 -0.011 0.000 0.236 39 D C -0.230 176.053 176.300 -0.028 0.000 1.146 39 D CA 1.232 55.202 54.000 -0.050 0.000 0.662 39 D CB -1.142 39.684 40.800 0.043 0.000 1.059 39 D HN 0.644 nan 8.370 nan 0.000 0.428 40 N N -1.393 117.276 118.700 -0.052 0.000 2.725 40 N HA -0.231 4.502 4.740 -0.011 0.000 0.249 40 N C 0.640 176.144 175.510 -0.009 0.000 1.103 40 N CA 1.264 54.294 53.050 -0.033 0.000 0.707 40 N CB -1.918 36.541 38.487 -0.046 0.000 1.043 40 N HN 0.752 nan 8.380 nan 0.000 0.553 41 I N -2.181 118.394 120.570 0.007 0.000 2.882 41 I HA 0.319 4.482 4.170 -0.011 0.000 0.286 41 I C 0.959 177.098 176.117 0.037 0.000 1.139 41 I CA -0.498 60.815 61.300 0.023 0.000 1.379 41 I CB 0.631 38.641 38.000 0.017 0.000 1.410 41 I HN -0.152 nan 8.210 nan 0.000 0.594 42 E N 2.598 122.834 120.200 0.058 0.000 2.373 42 E HA 0.582 4.925 4.350 -0.011 0.000 0.267 42 E C -0.232 176.416 176.600 0.079 0.000 1.032 42 E CA 0.117 56.555 56.400 0.063 0.000 0.889 42 E CB 1.221 30.959 29.700 0.063 0.000 0.984 42 E HN 0.887 nan 8.360 nan 0.000 0.425 43 G N 2.757 111.597 108.800 0.066 0.000 2.659 43 G HA2 0.557 4.510 3.960 -0.011 0.000 0.296 43 G HA3 0.557 4.510 3.960 -0.011 0.000 0.296 43 G C -1.392 173.544 174.900 0.059 0.000 1.369 43 G CA -0.765 44.365 45.100 0.050 0.000 0.937 43 G HN 0.534 nan 8.290 nan 0.000 0.485 44 M N 0.788 120.398 119.600 0.018 0.000 2.591 44 M HA 0.740 5.214 4.480 -0.011 0.000 0.306 44 M C -1.609 174.654 176.300 -0.061 0.000 1.190 44 M CA -1.006 54.287 55.300 -0.013 0.000 0.889 44 M CB 2.335 34.920 32.600 -0.026 0.000 1.728 44 M HN 0.362 nan 8.290 nan 0.000 0.458 45 I N 5.750 126.257 120.570 -0.105 0.000 2.493 45 I HA 0.258 4.422 4.170 -0.011 0.000 0.279 45 I C -0.404 175.638 176.117 -0.125 0.000 1.045 45 I CA -0.823 60.420 61.300 -0.096 0.000 1.106 45 I CB 1.393 39.343 38.000 -0.083 0.000 1.216 45 I HN 0.670 nan 8.210 nan 0.000 0.459 46 L N 2.638 123.798 121.223 -0.106 0.000 2.464 46 L HA 0.277 4.610 4.340 -0.011 0.000 0.264 46 L C 1.241 178.055 176.870 -0.094 0.000 1.199 46 L CA -0.577 54.196 54.840 -0.112 0.000 0.818 46 L CB 0.502 42.508 42.059 -0.087 0.000 1.102 46 L HN 0.404 nan 8.230 nan 0.000 0.473 47 L N 2.325 123.491 121.223 -0.094 0.000 2.010 47 L HA -0.280 4.054 4.340 -0.011 0.000 0.219 47 L C 2.929 179.765 176.870 -0.057 0.000 1.077 47 L CA 2.593 57.388 54.840 -0.076 0.000 0.773 47 L CB -0.829 41.190 42.059 -0.068 0.000 0.892 47 L HN 1.085 nan 8.230 nan 0.000 0.436 48 S N -1.943 113.727 115.700 -0.050 0.000 2.537 48 S HA -0.094 4.369 4.470 -0.011 0.000 0.240 48 S C 1.446 176.023 174.600 -0.038 0.000 0.981 48 S CA 0.920 59.096 58.200 -0.040 0.000 0.948 48 S CB -0.343 62.837 63.200 -0.034 0.000 0.759 48 S HN 0.512 nan 8.310 nan 0.000 0.531 49 E N 0.423 120.596 120.200 -0.045 0.000 2.481 49 E HA 0.314 4.658 4.350 -0.011 0.000 0.198 49 E C 1.487 178.062 176.600 -0.042 0.000 1.027 49 E CA -0.071 56.304 56.400 -0.041 0.000 0.900 49 E CB 0.049 29.723 29.700 -0.044 0.000 0.993 49 E HN 0.506 nan 8.360 nan 0.000 0.482 50 L N 0.604 121.799 121.223 -0.047 0.000 2.240 50 L HA -0.005 4.328 4.340 -0.011 0.000 0.211 50 L C 0.949 177.797 176.870 -0.035 0.000 1.106 50 L CA 0.639 55.452 54.840 -0.045 0.000 0.793 50 L CB 0.168 42.195 42.059 -0.053 0.000 0.927 50 L HN 0.038 nan 8.230 nan 0.000 0.446 51 S N -3.046 112.634 115.700 -0.032 0.000 2.656 51 S HA 0.268 4.731 4.470 -0.011 0.000 0.265 51 S C 0.062 174.648 174.600 -0.024 0.000 1.110 51 S CA -0.911 57.273 58.200 -0.026 0.000 0.821 51 S CB 1.498 64.684 63.200 -0.024 0.000 1.099 51 S HN -0.076 nan 8.310 nan 0.000 0.471 52 R N 0.473 120.961 120.500 -0.020 0.000 2.057 52 R HA 0.250 4.584 4.340 -0.011 0.000 0.229 52 R C 0.906 177.195 176.300 -0.018 0.000 1.136 52 R CA 0.920 57.009 56.100 -0.018 0.000 0.952 52 R CB -0.296 29.995 30.300 -0.015 0.000 0.848 52 R HN 0.571 nan 8.270 nan 0.000 0.430 53 R N 0.870 121.360 120.500 -0.017 0.000 2.873 53 R HA 0.029 4.362 4.340 -0.011 0.000 0.267 53 R C -0.177 176.112 176.300 -0.019 0.000 1.009 53 R CA 0.508 56.598 56.100 -0.016 0.000 1.152 53 R CB 0.288 30.579 30.300 -0.015 0.000 1.047 53 R HN 0.116 nan 8.270 nan 0.000 0.470 54 R N 3.121 123.610 120.500 -0.018 0.000 2.346 54 R HA 0.097 4.431 4.340 -0.011 0.000 0.309 54 R C 1.524 177.812 176.300 -0.020 0.000 1.119 54 R CA -0.367 55.721 56.100 -0.021 0.000 1.112 54 R CB 0.516 30.805 30.300 -0.019 0.000 1.132 54 R HN 0.586 nan 8.270 nan 0.000 0.538 55 I N 0.500 121.056 120.570 -0.023 0.000 2.074 55 I HA -0.322 3.842 4.170 -0.011 0.000 0.238 55 I C 1.146 177.251 176.117 -0.020 0.000 1.037 55 I CA 1.307 62.594 61.300 -0.022 0.000 1.301 55 I CB -0.830 37.154 38.000 -0.027 0.000 1.016 55 I HN 0.671 nan 8.210 nan 0.000 0.400 56 R N 1.169 121.656 120.500 -0.022 0.000 3.516 56 R HA -0.212 4.121 4.340 -0.011 0.000 0.271 56 R C -0.045 176.244 176.300 -0.017 0.000 1.098 56 R CA 0.972 57.061 56.100 -0.019 0.000 0.732 56 R CB -1.606 28.684 30.300 -0.016 0.000 1.152 56 R HN 0.818 nan 8.270 nan 0.000 0.455 57 S N -1.363 114.326 115.700 -0.019 0.000 3.907 57 S HA 0.121 4.585 4.470 -0.011 0.000 0.094 57 S C 0.910 175.498 174.600 -0.020 0.000 0.860 57 S CA -0.138 58.052 58.200 -0.017 0.000 0.828 57 S CB -0.615 62.577 63.200 -0.013 0.000 1.108 57 S HN 0.318 nan 8.310 nan 0.000 0.715 58 I N 1.904 122.459 120.570 -0.025 0.000 2.118 58 I HA -0.259 3.904 4.170 -0.011 0.000 0.241 58 I C 2.848 178.950 176.117 -0.025 0.000 1.070 58 I CA 1.729 63.011 61.300 -0.030 0.000 1.327 58 I CB -0.497 37.479 38.000 -0.041 0.000 1.034 58 I HN 0.607 nan 8.210 nan 0.000 0.405 59 Q N 1.961 121.748 119.800 -0.020 0.000 2.528 59 Q HA -0.250 4.083 4.340 -0.011 0.000 0.217 59 Q C 1.680 177.673 176.000 -0.013 0.000 0.988 59 Q CA 1.440 57.234 55.803 -0.015 0.000 0.900 59 Q CB -0.684 28.048 28.738 -0.010 0.000 0.947 59 Q HN 0.558 nan 8.270 nan 0.000 0.502 60 K N 1.190 121.582 120.400 -0.014 0.000 2.098 60 K HA 0.045 4.358 4.320 -0.011 0.000 0.203 60 K C 1.948 178.541 176.600 -0.013 0.000 1.051 60 K CA 0.470 56.750 56.287 -0.012 0.000 0.957 60 K CB -0.196 32.297 32.500 -0.012 0.000 0.738 60 K HN 0.385 nan 8.250 nan 0.000 0.447 61 L N 0.493 121.706 121.223 -0.016 0.000 2.145 61 L HA 0.116 4.450 4.340 -0.011 0.000 0.201 61 L C 0.077 176.936 176.870 -0.018 0.000 1.075 61 L CA 0.373 55.203 54.840 -0.017 0.000 0.773 61 L CB 0.287 42.333 42.059 -0.021 0.000 0.936 61 L HN -0.005 nan 8.230 nan 0.000 0.451 62 I N 0.309 120.866 120.570 -0.022 0.000 2.354 62 I HA 0.247 4.411 4.170 -0.011 0.000 0.292 62 I C 0.185 176.292 176.117 -0.016 0.000 0.989 62 I CA -0.002 61.285 61.300 -0.022 0.000 1.188 62 I CB 1.407 39.389 38.000 -0.030 0.000 1.342 62 I HN 0.001 nan 8.210 nan 0.000 0.457 63 R N 5.802 126.295 120.500 -0.012 0.000 2.229 63 R HA 0.555 4.889 4.340 -0.011 0.000 0.332 63 R C -0.911 175.386 176.300 -0.005 0.000 0.989 63 R CA -0.658 55.438 56.100 -0.007 0.000 0.842 63 R CB 1.024 31.322 30.300 -0.004 0.000 1.119 63 R HN 0.454 nan 8.270 nan 0.000 0.456 64 V N 3.932 123.845 119.914 -0.002 0.000 2.901 64 V HA 0.047 4.160 4.120 -0.011 0.000 0.307 64 V C 1.548 177.645 176.094 0.005 0.000 1.084 64 V CA 1.822 64.124 62.300 0.003 0.000 1.184 64 V CB 1.151 32.980 31.823 0.009 0.000 0.941 64 V HN 1.168 nan 8.190 nan 0.000 0.493 65 G N 3.233 112.038 108.800 0.007 0.000 2.234 65 G HA2 -0.245 3.708 3.960 -0.011 0.000 0.260 65 G HA3 -0.245 3.708 3.960 -0.011 0.000 0.260 65 G C 0.273 175.177 174.900 0.006 0.000 0.987 65 G CA 0.411 45.516 45.100 0.009 0.000 0.625 65 G HN 0.614 nan 8.290 nan 0.000 0.532 66 K N 0.735 121.136 120.400 0.000 0.000 2.098 66 K HA 0.391 4.704 4.320 -0.011 0.000 0.258 66 K C 0.449 177.039 176.600 -0.017 0.000 0.973 66 K CA -0.586 55.699 56.287 -0.004 0.000 0.898 66 K CB 0.723 33.220 32.500 -0.004 0.000 1.057 66 K HN 0.370 nan 8.250 nan 0.000 0.447 67 N N 0.745 119.430 118.700 -0.025 0.000 2.408 67 N HA 0.126 4.859 4.740 -0.011 0.000 0.260 67 N C -0.838 174.639 175.510 -0.055 0.000 1.242 67 N CA -0.165 52.850 53.050 -0.058 0.000 0.959 67 N CB 0.659 39.094 38.487 -0.085 0.000 1.201 67 N HN 0.441 nan 8.380 nan 0.000 0.511 68 D N -0.814 119.541 120.400 -0.075 0.000 2.710 68 D HA 0.283 4.917 4.640 -0.011 0.000 0.276 68 D C -1.636 174.624 176.300 -0.067 0.000 1.267 68 D CA -0.372 53.594 54.000 -0.057 0.000 0.772 68 D CB 1.718 42.493 40.800 -0.042 0.000 1.299 68 D HN 0.040 nan 8.370 nan 0.000 0.421 69 V N 0.535 120.422 119.914 -0.045 0.000 2.513 69 V HA 0.948 5.061 4.120 -0.011 0.000 0.299 69 V C 0.015 176.093 176.094 -0.027 0.000 1.035 69 V CA -0.393 61.886 62.300 -0.036 0.000 0.889 69 V CB 1.127 32.938 31.823 -0.020 0.000 0.988 69 V HN 0.742 nan 8.190 nan 0.000 0.440 70 A N 3.408 126.214 122.820 -0.022 0.000 2.587 70 A HA 0.856 5.170 4.320 -0.011 0.000 0.293 70 A C -1.278 176.297 177.584 -0.014 0.000 1.087 70 A CA -0.588 51.437 52.037 -0.021 0.000 0.692 70 A CB 2.114 21.097 19.000 -0.028 0.000 1.291 70 A HN 0.948 nan 8.150 nan 0.000 0.407 71 V N 1.476 121.379 119.914 -0.017 0.000 2.547 71 V HA 0.608 4.722 4.120 -0.011 0.000 0.299 71 V C -0.481 175.599 176.094 -0.023 0.000 1.040 71 V CA -0.475 61.816 62.300 -0.015 0.000 0.913 71 V CB 1.705 33.521 31.823 -0.012 0.000 0.992 71 V HN 0.808 nan 8.190 nan 0.000 0.449 72 V N 8.113 128.011 119.914 -0.027 0.000 2.455 72 V HA 0.208 4.322 4.120 -0.011 0.000 0.273 72 V C 0.913 176.989 176.094 -0.030 0.000 1.045 72 V CA 0.178 62.456 62.300 -0.036 0.000 0.976 72 V CB 0.955 32.747 31.823 -0.051 0.000 0.993 72 V HN 0.862 nan 8.190 nan 0.000 0.475 73 L N 3.779 124.984 121.223 -0.030 0.000 2.388 73 L HA 0.377 4.711 4.340 -0.011 0.000 0.209 73 L C 1.123 177.977 176.870 -0.027 0.000 1.061 73 L CA 0.516 55.340 54.840 -0.026 0.000 0.834 73 L CB 0.167 42.211 42.059 -0.025 0.000 1.029 73 L HN 0.540 nan 8.230 nan 0.000 0.473 74 R N -0.293 120.190 120.500 -0.029 0.000 2.668 74 R HA 0.638 4.971 4.340 -0.011 0.000 0.272 74 R C -1.964 174.313 176.300 -0.038 0.000 1.019 74 R CA -0.431 55.651 56.100 -0.030 0.000 0.894 74 R CB 2.772 33.061 30.300 -0.019 0.000 1.228 74 R HN -0.251 nan 8.270 nan 0.000 0.460 75 V N 2.824 122.702 119.914 -0.061 0.000 2.567 75 V HA 0.237 4.350 4.120 -0.011 0.000 0.298 75 V C -1.320 174.684 176.094 -0.150 0.000 1.047 75 V CA -0.769 61.465 62.300 -0.111 0.000 0.880 75 V CB 1.742 33.476 31.823 -0.149 0.000 1.009 75 V HN 0.715 nan 8.190 nan 0.000 0.429 76 D N 4.068 124.380 120.400 -0.145 0.000 2.454 76 D HA 0.323 4.956 4.640 -0.011 0.000 0.225 76 D C 0.937 177.066 176.300 -0.286 0.000 1.081 76 D CA -0.384 53.523 54.000 -0.156 0.000 0.864 76 D CB 1.346 42.107 40.800 -0.066 0.000 1.040 76 D HN 0.441 nan 8.370 nan 0.000 0.517 77 K N 1.966 122.155 120.400 -0.351 0.000 2.362 77 K HA -0.064 4.250 4.320 -0.011 0.000 0.200 77 K C 1.089 177.561 176.600 -0.214 0.000 1.046 77 K CA 0.549 56.573 56.287 -0.438 0.000 0.952 77 K CB 0.556 32.848 32.500 -0.346 0.000 0.753 77 K HN 0.401 nan 8.250 nan 0.000 0.466 78 E N 1.088 121.187 120.200 -0.168 0.000 2.072 78 E HA -0.100 4.244 4.350 -0.011 0.000 0.190 78 E C 1.486 177.991 176.600 -0.158 0.000 0.982 78 E CA 1.249 57.574 56.400 -0.125 0.000 0.803 78 E CB 0.095 29.731 29.700 -0.106 0.000 0.755 78 E HN 0.266 nan 8.360 nan 0.000 0.453 79 K N -0.864 119.387 120.400 -0.249 0.000 2.361 79 K HA 0.166 4.479 4.320 -0.011 0.000 0.194 79 K C 0.912 177.277 176.600 -0.391 0.000 1.032 79 K CA 0.543 56.582 56.287 -0.413 0.000 1.048 79 K CB 0.809 32.872 32.500 -0.729 0.000 0.842 79 K HN 0.204 nan 8.250 nan 0.000 0.526 80 G N 1.427 110.101 108.800 -0.210 0.000 2.136 80 G HA2 -0.289 3.665 3.960 -0.011 0.000 0.242 80 G HA3 -0.289 3.665 3.960 -0.011 0.000 0.242 80 G C -0.215 174.775 174.900 0.151 0.000 0.989 80 G CA -0.182 44.922 45.100 0.007 0.000 0.682 80 G HN 0.352 nan 8.290 nan 0.000 0.522 81 Y N -0.515 119.766 120.300 -0.031 0.000 2.309 81 Y HA 0.609 5.152 4.550 -0.011 0.000 0.327 81 Y C 1.112 176.989 175.900 -0.038 0.000 1.172 81 Y CA -0.831 57.260 58.100 -0.016 0.000 1.280 81 Y CB 0.912 39.360 38.460 -0.019 0.000 1.234 81 Y HN 0.061 nan 8.280 nan 0.000 0.512 82 I N 3.479 124.135 120.570 0.143 0.000 2.512 82 I HA 0.182 4.346 4.170 -0.011 0.000 0.287 82 I C -1.264 174.860 176.117 0.010 0.000 1.069 82 I CA -0.829 60.501 61.300 0.050 0.000 1.056 82 I CB 1.843 39.870 38.000 0.045 0.000 1.229 82 I HN 0.518 nan 8.210 nan 0.000 0.429 83 D N 7.591 127.986 120.400 -0.008 0.000 2.193 83 D HA 0.683 5.316 4.640 -0.011 0.000 0.244 83 D C -0.492 175.790 176.300 -0.030 0.000 1.064 83 D CA -0.090 53.894 54.000 -0.026 0.000 0.845 83 D CB 2.319 43.103 40.800 -0.026 0.000 1.148 83 D HN 0.237 nan 8.370 nan 0.000 0.464 84 L N 0.539 121.741 121.223 -0.035 0.000 2.283 84 L HA 0.593 4.927 4.340 -0.011 0.000 0.259 84 L C 0.044 176.891 176.870 -0.038 0.000 1.027 84 L CA -0.832 53.987 54.840 -0.035 0.000 0.828 84 L CB 2.066 44.105 42.059 -0.034 0.000 1.380 84 L HN 0.221 nan 8.230 nan 0.000 0.425 85 S N -0.619 115.061 115.700 -0.033 0.000 2.548 85 S HA 0.427 4.890 4.470 -0.011 0.000 0.286 85 S C -0.022 174.560 174.600 -0.030 0.000 1.098 85 S CA -0.591 57.589 58.200 -0.033 0.000 0.930 85 S CB 2.007 65.190 63.200 -0.028 0.000 1.070 85 S HN 0.732 nan 8.310 nan 0.000 0.480 86 K N 2.698 123.079 120.400 -0.032 0.000 2.262 86 K HA 0.272 4.586 4.320 -0.011 0.000 0.200 86 K C 2.050 178.636 176.600 -0.023 0.000 1.058 86 K CA -0.111 56.159 56.287 -0.028 0.000 0.974 86 K CB -0.212 32.268 32.500 -0.032 0.000 0.910 86 K HN 0.653 nan 8.250 nan 0.000 0.484 87 R N 0.957 121.442 120.500 -0.025 0.000 2.136 87 R HA -0.156 4.178 4.340 -0.011 0.000 0.242 87 R C 2.129 178.419 176.300 -0.017 0.000 1.131 87 R CA 2.351 58.438 56.100 -0.021 0.000 0.937 87 R CB -0.227 30.059 30.300 -0.023 0.000 0.863 87 R HN 0.209 nan 8.270 nan 0.000 0.435 88 R N 0.240 120.730 120.500 -0.017 0.000 2.328 88 R HA 0.010 4.344 4.340 -0.011 0.000 0.207 88 R C 0.262 176.555 176.300 -0.010 0.000 1.056 88 R CA 0.284 56.376 56.100 -0.013 0.000 1.016 88 R CB -0.059 30.232 30.300 -0.014 0.000 0.872 88 R HN 0.032 nan 8.270 nan 0.000 0.471 89 V N 2.697 122.605 119.914 -0.011 0.000 2.508 89 V HA -0.001 4.112 4.120 -0.011 0.000 0.281 89 V C 0.836 176.927 176.094 -0.005 0.000 1.041 89 V CA -0.290 62.006 62.300 -0.007 0.000 1.016 89 V CB 1.223 33.041 31.823 -0.008 0.000 0.984 89 V HN 0.296 nan 8.190 nan 0.000 0.478 90 S N 3.522 119.221 115.700 -0.002 0.000 2.632 90 S HA 0.165 4.628 4.470 -0.011 0.000 0.267 90 S C 1.459 176.059 174.600 0.001 0.000 1.276 90 S CA 0.001 58.201 58.200 -0.001 0.000 0.998 90 S CB 1.292 64.493 63.200 0.001 0.000 0.953 90 S HN 0.958 nan 8.310 nan 0.000 0.547 91 S N -0.137 115.564 115.700 0.002 0.000 2.399 91 S HA -0.190 4.274 4.470 -0.011 0.000 0.231 91 S C 1.638 176.242 174.600 0.007 0.000 1.022 91 S CA 1.090 59.292 58.200 0.003 0.000 0.983 91 S CB -0.795 62.406 63.200 0.003 0.000 0.803 91 S HN 0.897 nan 8.310 nan 0.000 0.480 92 E N 1.526 121.730 120.200 0.007 0.000 2.106 92 E HA -0.186 4.158 4.350 -0.011 0.000 0.192 92 E C 1.267 177.875 176.600 0.013 0.000 0.984 92 E CA 1.395 57.801 56.400 0.010 0.000 0.806 92 E CB -0.222 29.484 29.700 0.009 0.000 0.750 92 E HN 0.465 nan 8.360 nan 0.000 0.458 93 D N 0.532 120.939 120.400 0.012 0.000 2.178 93 D HA -0.149 4.484 4.640 -0.011 0.000 0.201 93 D C 2.029 178.340 176.300 0.019 0.000 0.980 93 D CA 0.975 54.984 54.000 0.015 0.000 0.842 93 D CB -0.080 40.727 40.800 0.010 0.000 0.948 93 D HN 0.366 nan 8.370 nan 0.000 0.472 94 I N 0.330 120.908 120.570 0.014 0.000 2.179 94 I HA -0.252 3.912 4.170 -0.011 0.000 0.242 94 I C 2.208 178.339 176.117 0.023 0.000 1.088 94 I CA 0.550 61.859 61.300 0.014 0.000 1.357 94 I CB -0.089 37.915 38.000 0.007 0.000 1.051 94 I HN -0.076 nan 8.210 nan 0.000 0.409 95 I N 0.945 121.528 120.570 0.022 0.000 2.179 95 I HA -0.272 3.891 4.170 -0.011 0.000 0.242 95 I C 2.438 178.576 176.117 0.034 0.000 1.088 95 I CA 1.667 62.982 61.300 0.026 0.000 1.357 95 I CB -0.544 37.468 38.000 0.020 0.000 1.051 95 I HN 0.076 nan 8.210 nan 0.000 0.409 96 K N -0.769 119.651 120.400 0.033 0.000 2.063 96 K HA -0.240 4.073 4.320 -0.011 0.000 0.208 96 K C 2.368 179.006 176.600 0.062 0.000 1.048 96 K CA 1.767 58.078 56.287 0.041 0.000 0.928 96 K CB -0.712 31.809 32.500 0.035 0.000 0.713 96 K HN 0.428 nan 8.250 nan 0.000 0.442 97 C N 1.652 120.991 119.300 0.064 0.000 2.429 97 C HA -0.116 4.338 4.460 -0.011 0.000 0.277 97 C C 2.374 177.442 174.990 0.129 0.000 1.262 97 C CA 1.111 60.184 59.018 0.092 0.000 1.733 97 C CB -0.630 27.147 27.740 0.061 0.000 2.010 97 C HN 0.456 nan 8.230 nan 0.000 0.483 98 E N -0.007 120.252 120.200 0.098 0.000 2.077 98 E HA -0.218 4.126 4.350 -0.011 0.000 0.193 98 E C 2.131 178.813 176.600 0.138 0.000 0.989 98 E CA 1.546 58.023 56.400 0.128 0.000 0.800 98 E CB -0.118 29.630 29.700 0.080 0.000 0.746 98 E HN 0.690 nan 8.360 nan 0.000 0.452 99 E N 0.487 120.735 120.200 0.079 0.000 2.051 99 E HA -0.218 4.126 4.350 -0.011 0.000 0.192 99 E C 2.051 178.661 176.600 0.017 0.000 0.991 99 E CA 1.062 57.478 56.400 0.026 0.000 0.799 99 E CB 0.009 29.714 29.700 0.008 0.000 0.748 99 E HN 0.043 nan 8.360 nan 0.000 0.449 100 K N 0.152 120.605 120.400 0.088 0.000 2.057 100 K HA -0.226 4.087 4.320 -0.011 0.000 0.207 100 K C 2.168 178.911 176.600 0.239 0.000 1.049 100 K CA 1.410 57.786 56.287 0.147 0.000 0.931 100 K CB -0.261 32.360 32.500 0.201 0.000 0.714 100 K HN 0.171 nan 8.250 nan 0.000 0.440 101 Y N 1.220 121.615 120.300 0.157 0.000 2.181 101 Y HA -0.297 4.247 4.550 -0.010 0.000 0.288 101 Y C 2.489 178.469 175.900 0.132 0.000 1.146 101 Y CA 1.953 60.180 58.100 0.212 0.000 1.164 101 Y CB -0.098 38.465 38.460 0.172 0.000 0.982 101 Y HN 0.212 nan 8.280 nan 0.000 0.515 102 Q N 0.992 120.792 119.800 -0.001 0.000 2.124 102 Q HA -0.180 4.154 4.340 -0.011 0.000 0.202 102 Q C 1.941 177.776 176.000 -0.275 0.000 0.977 102 Q CA 2.040 57.753 55.803 -0.151 0.000 0.850 102 Q CB -0.118 28.579 28.738 -0.069 0.000 0.901 102 Q HN 0.483 nan 8.270 nan 0.000 0.429 103 K N -0.955 119.240 120.400 -0.341 0.000 2.025 103 K HA -0.012 4.302 4.320 -0.011 0.000 0.207 103 K C 2.260 178.713 176.600 -0.245 0.000 1.049 103 K CA 1.345 57.254 56.287 -0.629 0.000 0.933 103 K CB -0.152 31.797 32.500 -0.917 0.000 0.714 103 K HN 0.046 nan 8.250 nan 0.000 0.438 104 S N 1.311 117.016 115.700 0.008 0.000 2.399 104 S HA -0.151 4.313 4.470 -0.011 0.000 0.231 104 S C 1.862 176.166 174.600 -0.494 0.000 1.022 104 S CA 1.209 59.389 58.200 -0.034 0.000 0.983 104 S CB -0.076 63.231 63.200 0.178 0.000 0.803 104 S HN 0.268 nan 8.310 nan 0.000 0.480 105 K N 0.693 120.827 120.400 -0.443 0.000 2.026 105 K HA -0.101 4.213 4.320 -0.011 0.000 0.208 105 K C 2.168 178.662 176.600 -0.176 0.000 1.048 105 K CA 1.579 57.622 56.287 -0.407 0.000 0.929 105 K CB -0.335 31.898 32.500 -0.446 0.000 0.713 105 K HN 0.252 nan 8.250 nan 0.000 0.439 106 T N 0.875 115.358 114.554 -0.118 0.000 2.652 106 T HA -0.139 4.204 4.350 -0.011 0.000 0.267 106 T C 1.868 176.608 174.700 0.066 0.000 1.039 106 T CA 1.559 63.672 62.100 0.022 0.000 1.153 106 T CB -0.228 68.698 68.868 0.098 0.000 0.863 106 T HN -0.007 nan 8.240 nan 0.000 0.428 107 V N 1.447 121.381 119.914 0.034 0.000 2.282 107 V HA -0.261 3.853 4.120 -0.011 0.000 0.249 107 V C 2.371 178.430 176.094 -0.059 0.000 1.057 107 V CA 2.029 64.318 62.300 -0.019 0.000 1.032 107 V CB -0.768 30.973 31.823 -0.137 0.000 0.645 107 V HN 0.644 nan 8.190 nan 0.000 0.447 108 H N -0.199 118.742 119.070 -0.216 0.000 2.290 108 H HA -0.187 4.363 4.556 -0.010 0.000 0.298 108 H C 2.666 177.963 175.328 -0.052 0.000 1.087 108 H CA 2.194 58.154 56.048 -0.146 0.000 1.291 108 H CB -0.182 29.390 29.762 -0.317 0.000 1.369 108 H HN 0.437 nan 8.280 nan 0.000 0.492 109 S N -0.060 115.680 115.700 0.067 0.000 2.374 109 S HA -0.132 4.332 4.470 -0.011 0.000 0.227 109 S C 2.438 177.019 174.600 -0.033 0.000 1.037 109 S CA 1.458 59.692 58.200 0.057 0.000 1.024 109 S CB -0.371 62.892 63.200 0.106 0.000 0.861 109 S HN 0.417 nan 8.310 nan 0.000 0.456 110 I N 0.967 121.523 120.570 -0.024 0.000 2.113 110 I HA -0.175 3.989 4.170 -0.011 0.000 0.238 110 I C 2.256 178.248 176.117 -0.207 0.000 1.070 110 I CA 1.218 62.447 61.300 -0.119 0.000 1.332 110 I CB -0.422 37.637 38.000 0.098 0.000 1.044 110 I HN 0.286 nan 8.210 nan 0.000 0.402 111 L N 0.338 121.453 121.223 -0.180 0.000 2.189 111 L HA -0.247 4.086 4.340 -0.011 0.000 0.214 111 L C 2.745 179.455 176.870 -0.267 0.000 1.097 111 L CA 1.219 55.896 54.840 -0.272 0.000 0.764 111 L CB -0.538 41.253 42.059 -0.447 0.000 0.900 111 L HN 0.273 nan 8.230 nan 0.000 0.436 112 R N -0.758 119.585 120.500 -0.261 0.000 2.066 112 R HA -0.235 4.098 4.340 -0.011 0.000 0.232 112 R C 2.452 178.678 176.300 -0.124 0.000 1.131 112 R CA 1.544 57.523 56.100 -0.201 0.000 0.955 112 R CB -0.466 29.722 30.300 -0.186 0.000 0.851 112 R HN 0.237 nan 8.270 nan 0.000 0.432 113 Y N 0.826 120.967 120.300 -0.266 0.000 2.069 113 Y HA -0.407 4.136 4.550 -0.012 0.000 0.278 113 Y C 2.317 178.073 175.900 -0.239 0.000 1.175 113 Y CA 2.005 59.938 58.100 -0.278 0.000 1.134 113 Y CB -0.676 37.444 38.460 -0.567 0.000 0.965 113 Y HN 0.171 nan 8.280 nan 0.000 0.498 114 C N 0.238 119.407 119.300 -0.218 0.000 2.436 114 C HA -0.118 4.336 4.460 -0.011 0.000 0.277 114 C C 3.058 177.912 174.990 -0.225 0.000 1.241 114 C CA 1.102 59.928 59.018 -0.320 0.000 1.721 114 C CB -1.857 25.650 27.740 -0.390 0.000 2.043 114 C HN 0.780 nan 8.230 nan 0.000 0.472 115 A N 0.794 123.501 122.820 -0.188 0.000 1.896 115 A HA -0.312 4.001 4.320 -0.011 0.000 0.220 115 A C 1.938 179.475 177.584 -0.079 0.000 1.206 115 A CA 2.436 54.400 52.037 -0.123 0.000 0.647 115 A CB -0.759 18.171 19.000 -0.117 0.000 0.828 115 A HN 0.751 nan 8.150 nan 0.000 0.455 116 E N -0.917 119.221 120.200 -0.102 0.000 2.001 116 E HA -0.190 4.154 4.350 -0.011 0.000 0.193 116 E C 2.147 178.703 176.600 -0.073 0.000 0.994 116 E CA 1.263 57.613 56.400 -0.084 0.000 0.815 116 E CB -0.222 29.418 29.700 -0.100 0.000 0.770 116 E HN 0.609 nan 8.360 nan 0.000 0.453 117 K N 0.276 120.595 120.400 -0.135 0.000 2.013 117 K HA -0.225 4.089 4.320 -0.011 0.000 0.225 117 K C 1.593 178.239 176.600 0.077 0.000 1.056 117 K CA 2.019 58.270 56.287 -0.060 0.000 0.971 117 K CB -0.297 32.152 32.500 -0.085 0.000 0.731 117 K HN 0.032 nan 8.250 nan 0.000 0.450 118 F N 1.151 120.996 119.950 -0.176 0.000 2.816 118 F HA 0.074 4.596 4.527 -0.007 0.000 0.302 118 F C 0.434 176.172 175.800 -0.103 0.000 1.178 118 F CA 0.339 58.263 58.000 -0.126 0.000 1.421 118 F CB -0.656 38.271 39.000 -0.122 0.000 1.114 118 F HN 0.236 nan 8.300 nan 0.000 0.573 119 Q N 1.315 121.145 119.800 0.050 0.000 2.439 119 Q HA -0.193 4.141 4.340 -0.011 0.000 0.325 119 Q C -0.713 175.292 176.000 0.007 0.000 1.372 119 Q CA 0.443 56.248 55.803 0.003 0.000 0.909 119 Q CB -1.243 27.482 28.738 -0.023 0.000 1.167 119 Q HN 0.446 nan 8.270 nan 0.000 0.418 120 I N -2.721 117.851 120.570 0.004 0.000 2.785 120 I HA 0.740 4.903 4.170 -0.011 0.000 0.302 120 I C -2.535 173.562 176.117 -0.033 0.000 1.069 120 I CA -2.638 58.655 61.300 -0.012 0.000 1.045 120 I CB 1.614 39.608 38.000 -0.011 0.000 1.236 120 I HN -0.026 nan 8.210 nan 0.000 0.429 121 P HA -0.013 nan 4.420 nan 0.000 0.261 121 P C 0.833 178.101 177.300 -0.054 0.000 1.203 121 P CA -0.162 62.914 63.100 -0.040 0.000 0.767 121 P CB 1.103 32.785 31.700 -0.030 0.000 0.785 122 L N 4.602 125.791 121.223 -0.056 0.000 2.089 122 L HA -0.212 4.122 4.340 -0.011 0.000 0.213 122 L C 2.263 179.138 176.870 0.009 0.000 1.079 122 L CA 2.010 56.825 54.840 -0.042 0.000 0.758 122 L CB -1.167 40.878 42.059 -0.024 0.000 0.891 122 L HN 0.458 nan 8.230 nan 0.000 0.433 123 E N -0.969 119.221 120.200 -0.017 0.000 2.204 123 E HA -0.263 4.081 4.350 -0.011 0.000 0.195 123 E C 2.042 178.588 176.600 -0.090 0.000 0.990 123 E CA 1.050 57.429 56.400 -0.035 0.000 0.821 123 E CB -0.032 29.658 29.700 -0.016 0.000 0.750 123 E HN 0.698 nan 8.360 nan 0.000 0.477 124 E N 0.134 120.292 120.200 -0.070 0.000 2.072 124 E HA -0.158 4.186 4.350 -0.011 0.000 0.190 124 E C 2.192 178.715 176.600 -0.128 0.000 0.982 124 E CA 0.660 57.014 56.400 -0.076 0.000 0.803 124 E CB 0.044 29.714 29.700 -0.050 0.000 0.755 124 E HN 0.300 nan 8.360 nan 0.000 0.453 125 L N -0.141 120.989 121.223 -0.155 0.000 2.042 125 L HA -0.228 4.106 4.340 -0.011 0.000 0.210 125 L C 2.370 179.043 176.870 -0.328 0.000 1.076 125 L CA 1.351 56.058 54.840 -0.221 0.000 0.749 125 L CB -0.608 41.296 42.059 -0.259 0.000 0.893 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 Y N 0.156 120.156 120.300 -0.499 0.000 2.181 126 Y HA -0.292 4.251 4.550 -0.010 0.000 0.288 126 Y C 2.793 178.042 175.900 -1.085 0.000 1.146 126 Y CA 1.723 59.248 58.100 -0.959 0.000 1.164 126 Y CB -0.110 37.499 38.460 -1.418 0.000 0.982 126 Y HN 0.065 nan 8.280 nan 0.000 0.515 127 K N -1.106 118.938 120.400 -0.594 0.000 2.155 127 K HA -0.147 4.167 4.320 -0.011 0.000 0.203 127 K C 2.159 178.754 176.600 -0.009 0.000 1.052 127 K CA 1.577 57.773 56.287 -0.150 0.000 0.948 127 K CB -0.111 32.394 32.500 0.009 0.000 0.728 127 K HN 0.170 nan 8.250 nan 0.000 0.448 128 T N -0.155 114.355 114.554 -0.073 0.000 3.044 128 T HA 0.111 4.455 4.350 -0.011 0.000 0.255 128 T C 1.373 176.079 174.700 0.010 0.000 1.073 128 T CA 0.348 62.438 62.100 -0.016 0.000 1.125 128 T CB 0.266 69.110 68.868 -0.039 0.000 0.908 128 T HN 0.023 nan 8.240 nan 0.000 0.480 129 I N 0.371 120.922 120.570 -0.031 0.000 4.083 129 I HA 0.430 4.594 4.170 -0.011 0.000 0.240 129 I C 2.788 178.960 176.117 0.091 0.000 1.088 129 I CA 0.817 62.158 61.300 0.069 0.000 1.651 129 I CB -1.640 36.396 38.000 0.061 0.000 1.573 129 I HN 0.150 nan 8.210 nan 0.000 0.451 130 A N 1.696 124.487 122.820 -0.049 0.000 1.873 130 A HA -0.255 4.058 4.320 -0.011 0.000 0.219 130 A C 2.090 179.765 177.584 0.152 0.000 1.269 130 A CA 2.626 54.623 52.037 -0.068 0.000 0.671 130 A CB -1.426 17.333 19.000 -0.403 0.000 0.842 130 A HN 0.580 nan 8.150 nan 0.000 0.460 131 W N 0.242 121.637 121.300 0.158 0.000 2.355 131 W HA -0.060 4.594 4.660 -0.009 0.000 0.309 131 W C -0.278 176.313 176.519 0.119 0.000 1.206 131 W CA 1.432 58.865 57.345 0.146 0.000 1.284 131 W CB -2.318 27.234 29.460 0.154 0.000 1.145 131 W HN 0.391 nan 8.180 nan 0.000 0.502 132 P HA -0.175 nan 4.420 nan 0.000 0.215 132 P C 2.011 179.447 177.300 0.227 0.000 1.153 132 P CA 1.701 64.942 63.100 0.235 0.000 0.853 132 P CB -0.297 31.518 31.700 0.192 0.000 0.788 133 L N -0.483 120.890 121.223 0.250 0.000 2.083 133 L HA -0.127 4.207 4.340 -0.011 0.000 0.209 133 L C 2.889 179.949 176.870 0.316 0.000 1.083 133 L CA 1.580 56.601 54.840 0.302 0.000 0.752 133 L CB -1.035 41.168 42.059 0.240 0.000 0.899 133 L HN 0.073 nan 8.230 nan 0.000 0.433 134 S N -0.360 115.486 115.700 0.244 0.000 2.402 134 S HA -0.173 4.290 4.470 -0.011 0.000 0.229 134 S C 2.120 176.818 174.600 0.163 0.000 1.021 134 S CA 1.058 59.382 58.200 0.205 0.000 0.974 134 S CB -0.090 63.233 63.200 0.204 0.000 0.800 134 S HN 0.291 nan 8.310 nan 0.000 0.484 135 R N 0.419 121.012 120.500 0.155 0.000 2.115 135 R HA 0.025 4.358 4.340 -0.011 0.000 0.230 135 R C 2.405 178.724 176.300 0.031 0.000 1.111 135 R CA 1.296 57.449 56.100 0.088 0.000 0.976 135 R CB -0.044 30.315 30.300 0.098 0.000 0.870 135 R HN 0.316 nan 8.270 nan 0.000 0.445 136 K N -0.931 119.483 120.400 0.024 0.000 2.168 136 K HA 0.003 4.316 4.320 -0.011 0.000 0.201 136 K C 0.482 176.864 176.600 -0.362 0.000 1.049 136 K CA 0.746 56.914 56.287 -0.197 0.000 0.974 136 K CB 0.320 32.648 32.500 -0.287 0.000 0.792 136 K HN 0.060 nan 8.250 nan 0.000 0.463 137 F N -0.061 119.908 119.950 0.030 0.000 2.647 137 F HA 0.304 4.825 4.527 -0.011 0.000 0.300 137 F C 1.286 177.117 175.800 0.052 0.000 1.106 137 F CA 0.289 58.305 58.000 0.027 0.000 1.313 137 F CB 1.118 40.122 39.000 0.008 0.000 1.007 137 F HN 0.330 nan 8.300 nan 0.000 0.536 138 G N -0.141 108.763 108.800 0.173 0.000 2.708 138 G HA2 -0.308 3.645 3.960 -0.011 0.000 0.229 138 G HA3 -0.308 3.645 3.960 -0.011 0.000 0.229 138 G C 0.112 175.126 174.900 0.190 0.000 1.236 138 G CA 0.472 45.660 45.100 0.145 0.000 0.749 138 G HN 0.476 nan 8.290 nan 0.000 0.515 139 H N -0.222 118.925 119.070 0.130 0.000 2.954 139 H HA 0.656 5.206 4.556 -0.011 0.000 0.361 139 H C 1.068 176.431 175.328 0.059 0.000 1.122 139 H CA 0.473 56.587 56.048 0.111 0.000 1.217 139 H CB 1.466 31.293 29.762 0.107 0.000 1.776 139 H HN 0.550 nan 8.280 nan 0.000 0.533 140 A N 4.155 127.135 122.820 0.267 0.000 1.940 140 A HA -0.246 4.068 4.320 -0.011 0.000 0.219 140 A C 1.804 179.206 177.584 -0.302 0.000 1.176 140 A CA 1.735 53.731 52.037 -0.069 0.000 0.631 140 A CB -1.014 17.822 19.000 -0.273 0.000 0.814 140 A HN 0.768 nan 8.150 nan 0.000 0.446 141 Y N 0.593 120.821 120.300 -0.120 0.000 2.151 141 Y HA -0.267 4.277 4.550 -0.011 0.000 0.284 141 Y C 2.293 178.069 175.900 -0.207 0.000 1.166 141 Y CA 2.440 60.344 58.100 -0.328 0.000 1.163 141 Y CB -0.239 37.945 38.460 -0.459 0.000 0.974 141 Y HN 0.378 nan 8.280 nan 0.000 0.511 142 E N 0.124 120.271 120.200 -0.087 0.000 2.047 142 E HA -0.142 4.201 4.350 -0.011 0.000 0.191 142 E C 2.368 178.810 176.600 -0.263 0.000 0.987 142 E CA 1.383 57.707 56.400 -0.126 0.000 0.799 142 E CB -0.669 29.055 29.700 0.040 0.000 0.752 142 E HN 0.528 nan 8.360 nan 0.000 0.449 143 A N 0.130 122.770 122.820 -0.299 0.000 1.908 143 A HA -0.194 4.119 4.320 -0.011 0.000 0.218 143 A C 2.016 179.390 177.584 -0.350 0.000 1.181 143 A CA 1.491 53.183 52.037 -0.575 0.000 0.627 143 A CB -0.892 17.822 19.000 -0.477 0.000 0.818 143 A HN 0.269 nan 8.150 nan 0.000 0.445 144 F N 0.181 119.870 119.950 -0.436 0.000 2.095 144 F HA -0.129 4.393 4.527 -0.009 0.000 0.298 144 F C 2.282 177.857 175.800 -0.375 0.000 1.104 144 F CA 1.447 59.228 58.000 -0.365 0.000 1.232 144 F CB -0.898 37.955 39.000 -0.246 0.000 0.987 144 F HN 0.209 nan 8.300 nan 0.000 0.475 145 K N 0.023 120.277 120.400 -0.242 0.000 2.057 145 K HA -0.158 4.155 4.320 -0.011 0.000 0.207 145 K C 2.245 178.712 176.600 -0.221 0.000 1.049 145 K CA 0.904 57.034 56.287 -0.261 0.000 0.931 145 K CB -0.499 31.803 32.500 -0.330 0.000 0.714 145 K HN 0.236 nan 8.250 nan 0.000 0.440 146 L N 1.052 122.110 121.223 -0.276 0.000 2.093 146 L HA -0.204 4.130 4.340 -0.011 0.000 0.208 146 L C 2.484 179.177 176.870 -0.294 0.000 1.085 146 L CA 1.560 56.233 54.840 -0.278 0.000 0.755 146 L CB -0.401 41.426 42.059 -0.387 0.000 0.904 146 L HN 0.294 nan 8.230 nan 0.000 0.435 147 S N -0.089 115.372 115.700 -0.398 0.000 2.383 147 S HA -0.235 4.229 4.470 -0.011 0.000 0.229 147 S C 1.887 176.379 174.600 -0.180 0.000 1.030 147 S CA 1.237 59.184 58.200 -0.422 0.000 1.002 147 S CB -0.818 61.967 63.200 -0.692 0.000 0.829 147 S HN 0.459 nan 8.310 nan 0.000 0.467 148 I N 0.219 120.706 120.570 -0.139 0.000 2.248 148 I HA -0.126 4.037 4.170 -0.011 0.000 0.248 148 I C 1.899 177.979 176.117 -0.062 0.000 1.107 148 I CA 1.378 62.632 61.300 -0.076 0.000 1.373 148 I CB -0.187 37.763 38.000 -0.084 0.000 1.055 148 I HN 0.323 nan 8.210 nan 0.000 0.418 149 I N -0.627 119.894 120.570 -0.082 0.000 4.025 149 I HA 0.145 4.308 4.170 -0.011 0.000 0.336 149 I C -0.403 175.680 176.117 -0.057 0.000 1.390 149 I CA 0.331 61.596 61.300 -0.059 0.000 1.099 149 I CB 0.268 38.234 38.000 -0.056 0.000 1.049 149 I HN 0.037 nan 8.210 nan 0.000 0.394 150 D N -0.436 119.916 120.400 -0.080 0.000 2.548 150 D HA 0.114 4.747 4.640 -0.011 0.000 0.214 150 D C 0.658 176.903 176.300 -0.091 0.000 1.345 150 D CA -0.064 53.894 54.000 -0.071 0.000 0.945 150 D CB 1.152 41.906 40.800 -0.076 0.000 1.499 150 D HN -0.069 nan 8.370 nan 0.000 0.579 151 E N 1.365 121.558 120.200 -0.011 0.000 2.204 151 E HA -0.118 4.226 4.350 -0.011 0.000 0.194 151 E C 1.370 177.998 176.600 0.047 0.000 0.989 151 E CA 0.766 57.206 56.400 0.066 0.000 0.824 151 E CB 0.055 29.825 29.700 0.117 0.000 0.756 151 E HN 0.529 nan 8.360 nan 0.000 0.477 152 T N 0.933 115.500 114.554 0.021 0.000 2.918 152 T HA -0.121 4.222 4.350 -0.011 0.000 0.271 152 T C 1.879 176.601 174.700 0.036 0.000 1.104 152 T CA 0.712 62.839 62.100 0.046 0.000 1.114 152 T CB -0.163 68.732 68.868 0.046 0.000 0.855 152 T HN -0.060 nan 8.240 nan 0.000 0.518 153 V N -0.298 119.549 119.914 -0.113 0.000 2.255 153 V HA -0.173 3.940 4.120 -0.011 0.000 0.247 153 V C 1.969 177.994 176.094 -0.115 0.000 1.051 153 V CA 1.921 64.079 62.300 -0.238 0.000 1.018 153 V CB -0.763 30.608 31.823 -0.754 0.000 0.641 153 V HN 0.715 nan 8.190 nan 0.000 0.445 154 W N 0.397 121.712 121.300 0.026 0.000 2.632 154 W HA -0.035 4.620 4.660 -0.008 0.000 0.248 154 W C 1.191 177.735 176.519 0.042 0.000 1.259 154 W CA 0.031 57.388 57.345 0.021 0.000 1.288 154 W CB -0.180 29.267 29.460 -0.022 0.000 1.136 154 W HN 0.251 nan 8.180 nan 0.000 0.640 155 E N 0.717 121.063 120.200 0.243 0.000 2.415 155 E HA 0.197 4.541 4.350 -0.011 0.000 0.260 155 E C 1.284 177.976 176.600 0.153 0.000 1.016 155 E CA 0.982 57.482 56.400 0.167 0.000 0.924 155 E CB 0.322 30.095 29.700 0.122 0.000 0.961 155 E HN 0.273 nan 8.360 nan 0.000 0.459 156 G N 4.380 113.256 108.800 0.127 0.000 2.308 156 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.221 156 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.221 156 G C 0.127 175.097 174.900 0.118 0.000 1.032 156 G CA -0.003 45.162 45.100 0.108 0.000 0.623 156 G HN 0.550 nan 8.290 nan 0.000 0.506 157 I N 2.743 123.410 120.570 0.162 0.000 2.505 157 I HA 0.289 4.453 4.170 -0.011 0.000 0.287 157 I C 0.397 176.568 176.117 0.091 0.000 1.104 157 I CA 0.118 61.513 61.300 0.158 0.000 1.387 157 I CB 0.936 39.096 38.000 0.266 0.000 1.404 157 I HN 0.248 nan 8.210 nan 0.000 0.528 158 E N 8.848 129.084 120.200 0.059 0.000 2.103 158 E HA 0.258 4.602 4.350 -0.011 0.000 0.254 158 E C -2.140 174.458 176.600 -0.003 0.000 0.940 158 E CA -1.721 54.693 56.400 0.023 0.000 0.771 158 E CB 0.416 30.132 29.700 0.027 0.000 1.153 158 E HN 0.408 nan 8.360 nan 0.000 0.428 159 P HA -0.007 nan 4.420 nan 0.000 0.272 159 P C -1.810 175.456 177.300 -0.056 0.000 1.254 159 P CA -0.850 62.206 63.100 -0.074 0.000 0.795 159 P CB 0.464 32.079 31.700 -0.141 0.000 1.022 160 P HA -0.066 nan 4.420 nan 0.000 0.220 160 P C 0.159 177.443 177.300 -0.026 0.000 1.148 160 P CA 1.195 64.272 63.100 -0.039 0.000 0.803 160 P CB 0.105 31.778 31.700 -0.044 0.000 0.782 161 S N -2.029 113.648 115.700 -0.037 0.000 2.582 161 S HA 0.233 4.697 4.470 -0.011 0.000 0.287 161 S C 0.552 175.127 174.600 -0.042 0.000 1.146 161 S CA -0.906 57.283 58.200 -0.018 0.000 0.941 161 S CB 1.623 64.836 63.200 0.022 0.000 1.115 161 S HN -0.047 nan 8.310 nan 0.000 0.458 162 K N 1.517 121.890 120.400 -0.046 0.000 2.242 162 K HA -0.269 4.045 4.320 -0.011 0.000 0.206 162 K C 1.239 177.799 176.600 -0.068 0.000 1.045 162 K CA 2.138 58.381 56.287 -0.073 0.000 0.930 162 K CB -0.264 32.204 32.500 -0.053 0.000 0.726 162 K HN 0.720 nan 8.250 nan 0.000 0.462 163 D N 0.040 120.443 120.400 0.004 0.000 2.117 163 D HA -0.127 4.506 4.640 -0.011 0.000 0.197 163 D C 1.831 178.193 176.300 0.103 0.000 0.987 163 D CA 1.338 55.400 54.000 0.103 0.000 0.829 163 D CB 0.172 41.086 40.800 0.190 0.000 0.961 163 D HN 0.124 nan 8.370 nan 0.000 0.460 164 V N 1.452 121.328 119.914 -0.063 0.000 2.358 164 V HA -0.187 3.926 4.120 -0.011 0.000 0.246 164 V C 2.792 178.607 176.094 -0.465 0.000 1.047 164 V CA 0.847 62.836 62.300 -0.519 0.000 1.035 164 V CB -0.462 31.094 31.823 -0.444 0.000 0.658 164 V HN 0.250 nan 8.190 nan 0.000 0.452 165 L N -0.028 120.976 121.223 -0.365 0.000 2.081 165 L HA -0.244 4.089 4.340 -0.011 0.000 0.212 165 L C 2.423 178.997 176.870 -0.494 0.000 1.080 165 L CA 1.828 56.372 54.840 -0.493 0.000 0.754 165 L CB -0.457 41.324 42.059 -0.463 0.000 0.893 165 L HN 0.432 nan 8.230 nan 0.000 0.433 166 D N -0.625 119.588 120.400 -0.313 0.000 2.097 166 D HA -0.226 4.407 4.640 -0.011 0.000 0.197 166 D C 1.965 178.158 176.300 -0.179 0.000 0.984 166 D CA 1.158 55.025 54.000 -0.222 0.000 0.826 166 D CB -0.016 40.722 40.800 -0.104 0.000 0.973 166 D HN 0.271 nan 8.370 nan 0.000 0.460 167 E N 0.681 120.783 120.200 -0.164 0.000 2.160 167 E HA -0.152 4.192 4.350 -0.011 0.000 0.195 167 E C 1.935 178.455 176.600 -0.134 0.000 0.991 167 E CA 0.442 56.785 56.400 -0.095 0.000 0.810 167 E CB -0.284 29.293 29.700 -0.205 0.000 0.742 167 E HN 0.152 nan 8.360 nan 0.000 0.466 168 L N 0.711 121.759 121.223 -0.292 0.000 2.007 168 L HA -0.051 4.282 4.340 -0.011 0.000 0.205 168 L C 1.937 178.665 176.870 -0.236 0.000 1.073 168 L CA 1.905 56.562 54.840 -0.306 0.000 0.744 168 L CB -0.482 41.293 42.059 -0.474 0.000 0.898 168 L HN -0.027 nan 8.230 nan 0.000 0.435 169 K N -0.386 119.822 120.400 -0.320 0.000 2.074 169 K HA -0.263 4.050 4.320 -0.011 0.000 0.209 169 K C 2.014 178.570 176.600 -0.074 0.000 1.048 169 K CA 1.883 58.073 56.287 -0.162 0.000 0.926 169 K CB -0.497 31.868 32.500 -0.224 0.000 0.713 169 K HN 0.414 nan 8.250 nan 0.000 0.444 170 N N 0.366 119.020 118.700 -0.076 0.000 2.142 170 N HA -0.210 4.524 4.740 -0.011 0.000 0.186 170 N C 1.735 177.228 175.510 -0.028 0.000 1.023 170 N CA 1.173 54.202 53.050 -0.035 0.000 0.852 170 N CB -0.227 38.255 38.487 -0.008 0.000 0.998 170 N HN 0.232 nan 8.380 nan 0.000 0.424 171 Y N 0.754 120.968 120.300 -0.143 0.000 2.200 171 Y HA 0.035 4.577 4.550 -0.012 0.000 0.290 171 Y C 1.933 177.726 175.900 -0.179 0.000 1.137 171 Y CA 1.396 59.379 58.100 -0.194 0.000 1.163 171 Y CB -0.190 38.111 38.460 -0.265 0.000 0.988 171 Y HN 0.120 nan 8.280 nan 0.000 0.518 172 I N -0.797 119.782 120.570 0.015 0.000 2.335 172 I HA -0.359 3.805 4.170 -0.011 0.000 0.251 172 I C 2.337 178.393 176.117 -0.102 0.000 1.129 172 I CA 1.362 62.638 61.300 -0.040 0.000 1.402 172 I CB -0.525 37.424 38.000 -0.086 0.000 1.069 172 I HN 0.175 nan 8.210 nan 0.000 0.424 173 S N 0.358 115.995 115.700 -0.105 0.000 2.354 173 S HA -0.186 4.277 4.470 -0.011 0.000 0.219 173 S C 1.129 175.646 174.600 -0.138 0.000 1.035 173 S CA 1.058 59.197 58.200 -0.101 0.000 1.037 173 S CB -0.292 62.861 63.200 -0.079 0.000 0.956 173 S HN 0.225 nan 8.310 nan 0.000 0.428 174 K N 2.032 122.312 120.400 -0.200 0.000 2.448 174 K HA 0.245 4.559 4.320 -0.011 0.000 0.278 174 K C 0.153 176.609 176.600 -0.239 0.000 1.009 174 K CA 0.064 56.221 56.287 -0.218 0.000 0.995 174 K CB 0.152 32.490 32.500 -0.270 0.000 0.917 174 K HN 0.183 nan 8.250 nan 0.000 0.481 175 R N 0.000 120.404 120.500 -0.161 0.000 2.786 175 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 175 R CA 0.000 56.025 56.100 -0.124 0.000 0.921 175 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535