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 3kaz_1_C DATA FIRST_RESID 13 DATA SEQUENCE SEQKTLEPVI KTYHQFEPDP TTCTSLITQR IHAPASVVWP LIRRFDNPER DATA SEQUENCE YKHFVKRCRL ISGDGDVGSV REVTVISGLP ASTSTERLEF VDDDHRVLSF DATA SEQUENCE RVVGGEHRLK NYKSVTSVNE FLNQDSGKVY TVVLESYTVD IPEGNTEEDT DATA SEQUENCE KMFVDTVVKL NLQKLGVAAT SAPMHD 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.619 174.600 0.031 0.000 1.055 13 S CA 0.000 58.238 58.200 0.063 0.000 1.107 13 S CB 0.000 63.213 63.200 0.022 0.000 0.593 14 E N 1.129 121.262 120.200 -0.112 0.000 2.021 14 E HA -0.207 4.144 4.350 0.001 0.000 0.200 14 E C 1.867 178.423 176.600 -0.074 0.000 1.015 14 E CA 2.526 58.770 56.400 -0.260 0.000 0.824 14 E CB -0.351 29.205 29.700 -0.241 0.000 0.762 14 E HN 0.519 nan 8.360 nan 0.000 0.454 15 Q N -0.248 119.533 119.800 -0.032 0.000 2.079 15 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 15 Q C 2.196 178.218 176.000 0.036 0.000 0.974 15 Q CA 1.581 57.387 55.803 0.004 0.000 0.840 15 Q CB -0.190 28.548 28.738 -0.000 0.000 0.898 15 Q HN 0.011 nan 8.270 nan 0.000 0.430 16 K N 0.439 120.863 120.400 0.040 0.000 2.026 16 K HA -0.095 4.225 4.320 0.001 0.000 0.208 16 K C 2.018 178.668 176.600 0.083 0.000 1.048 16 K CA 1.850 58.169 56.287 0.053 0.000 0.929 16 K CB -0.421 32.108 32.500 0.049 0.000 0.713 16 K HN 0.156 nan 8.250 nan 0.000 0.439 17 T N 0.899 115.535 114.554 0.136 0.000 2.857 17 T HA -0.019 4.332 4.350 0.001 0.000 0.266 17 T C 1.646 176.450 174.700 0.173 0.000 1.048 17 T CA 1.149 63.356 62.100 0.178 0.000 1.139 17 T CB -0.088 68.973 68.868 0.321 0.000 0.874 17 T HN 0.100 nan 8.240 nan 0.000 0.455 18 L N 0.773 122.108 121.223 0.187 0.000 2.240 18 L HA 0.026 4.367 4.340 0.001 0.000 0.211 18 L C 2.750 179.689 176.870 0.116 0.000 1.106 18 L CA 0.919 55.859 54.840 0.167 0.000 0.793 18 L CB -0.499 41.652 42.059 0.153 0.000 0.927 18 L HN 0.365 nan 8.230 nan 0.000 0.446 19 E N 1.366 121.616 120.200 0.083 0.000 2.033 19 E HA -0.237 4.113 4.350 0.001 0.000 0.199 19 E C -0.600 176.033 176.600 0.054 0.000 1.011 19 E CA 1.939 58.373 56.400 0.058 0.000 0.815 19 E CB -0.738 28.985 29.700 0.038 0.000 0.755 19 E HN 0.286 nan 8.360 nan 0.000 0.451 20 P HA -0.100 nan 4.420 nan 0.000 0.218 20 P C 1.703 179.021 177.300 0.029 0.000 1.149 20 P CA 0.961 64.071 63.100 0.016 0.000 0.817 20 P CB -0.026 31.676 31.700 0.005 0.000 0.785 21 V N 0.840 120.816 119.914 0.103 0.000 2.343 21 V HA -0.224 3.896 4.120 0.001 0.000 0.247 21 V C 2.734 178.990 176.094 0.270 0.000 1.051 21 V CA 1.507 63.935 62.300 0.213 0.000 1.036 21 V CB -1.064 30.906 31.823 0.245 0.000 0.654 21 V HN -0.004 nan 8.190 nan 0.000 0.451 22 I N -0.134 120.570 120.570 0.222 0.000 2.142 22 I HA -0.169 4.001 4.170 0.001 0.000 0.240 22 I C 2.524 178.722 176.117 0.135 0.000 1.078 22 I CA 1.665 63.105 61.300 0.233 0.000 1.343 22 I CB -1.115 36.957 38.000 0.120 0.000 1.046 22 I HN 0.323 nan 8.210 nan 0.000 0.405 23 K N 0.344 120.772 120.400 0.047 0.000 2.097 23 K HA -0.081 4.239 4.320 0.001 0.000 0.205 23 K C 2.054 178.596 176.600 -0.096 0.000 1.050 23 K CA 1.296 57.573 56.287 -0.017 0.000 0.938 23 K CB -0.726 31.756 32.500 -0.030 0.000 0.718 23 K HN 0.359 nan 8.250 nan 0.000 0.442 24 T N 0.307 114.756 114.554 -0.175 0.000 2.668 24 T HA -0.112 4.239 4.350 0.001 0.000 0.262 24 T C 1.647 176.028 174.700 -0.531 0.000 1.045 24 T CA 1.503 63.326 62.100 -0.462 0.000 1.152 24 T CB -0.255 68.137 68.868 -0.793 0.000 0.864 24 T HN 0.255 nan 8.240 nan 0.000 0.419 25 Y N -0.967 119.249 120.300 -0.140 0.000 2.483 25 Y HA 0.278 4.829 4.550 0.001 0.000 0.258 25 Y C 1.894 177.607 175.900 -0.311 0.000 1.083 25 Y CA -0.013 57.925 58.100 -0.271 0.000 1.283 25 Y CB 0.426 38.666 38.460 -0.368 0.000 1.178 25 Y HN 0.269 nan 8.280 nan 0.000 0.515 26 H N 0.338 119.484 119.070 0.128 0.000 2.487 26 H HA 0.303 4.860 4.556 0.001 0.000 0.290 26 H C -0.169 175.186 175.328 0.045 0.000 1.081 26 H CA 0.066 56.163 56.048 0.082 0.000 1.116 26 H CB 0.328 30.138 29.762 0.080 0.000 1.560 26 H HN 0.406 nan 8.280 nan 0.000 0.548 27 Q N -0.015 119.856 119.800 0.117 0.000 2.204 27 Q HA 0.447 4.788 4.340 0.001 0.000 0.254 27 Q C -1.070 175.040 176.000 0.184 0.000 0.981 27 Q CA -0.597 55.266 55.803 0.101 0.000 0.897 27 Q CB 2.444 31.205 28.738 0.037 0.000 1.273 27 Q HN 0.093 nan 8.270 nan 0.000 0.464 28 F N -0.343 119.580 119.950 -0.044 0.000 2.686 28 F HA 0.254 4.781 4.527 0.000 0.000 0.311 28 F C -1.042 174.731 175.800 -0.046 0.000 1.128 28 F CA -0.831 57.138 58.000 -0.052 0.000 0.946 28 F CB 1.647 40.611 39.000 -0.060 0.000 1.336 28 F HN 0.444 nan 8.300 nan 0.000 0.457 29 E N 4.178 123.793 120.200 -0.975 0.000 2.373 29 E HA 0.245 4.595 4.350 0.001 0.000 0.267 29 E C -2.266 174.129 176.600 -0.341 0.000 1.032 29 E CA -1.534 54.497 56.400 -0.616 0.000 0.889 29 E CB 0.194 29.465 29.700 -0.714 0.000 0.984 29 E HN 0.219 nan 8.360 nan 0.000 0.425 30 P HA 0.085 nan 4.420 nan 0.000 0.271 30 P C -0.850 176.419 177.300 -0.051 0.000 1.218 30 P CA 0.135 63.192 63.100 -0.072 0.000 0.780 30 P CB 0.726 32.390 31.700 -0.059 0.000 0.901 31 D N 2.285 122.687 120.400 0.003 0.000 2.726 31 D HA 0.122 4.763 4.640 0.001 0.000 0.203 31 D C -2.260 174.062 176.300 0.037 0.000 1.297 31 D CA -1.264 52.750 54.000 0.024 0.000 0.863 31 D CB 1.739 42.578 40.800 0.066 0.000 1.669 31 D HN 0.108 nan 8.370 nan 0.000 0.561 32 P HA 0.044 nan 4.420 nan 0.000 0.249 32 P C 0.967 178.291 177.300 0.040 0.000 1.229 32 P CA 0.416 63.535 63.100 0.030 0.000 0.788 32 P CB 0.137 31.849 31.700 0.020 0.000 1.072 33 T N -3.545 111.037 114.554 0.047 0.000 3.065 33 T HA 0.064 4.415 4.350 0.001 0.000 0.252 33 T C 0.912 175.656 174.700 0.072 0.000 1.099 33 T CA 0.412 62.544 62.100 0.055 0.000 1.063 33 T CB -0.761 68.138 68.868 0.051 0.000 0.948 33 T HN 0.227 nan 8.240 nan 0.000 0.506 34 T N -0.835 113.769 114.554 0.084 0.000 2.942 34 T HA 0.609 4.959 4.350 0.001 0.000 0.289 34 T C -0.647 174.111 174.700 0.097 0.000 1.044 34 T CA -1.016 61.146 62.100 0.103 0.000 1.023 34 T CB 1.523 70.469 68.868 0.130 0.000 1.123 34 T HN 0.296 nan 8.240 nan 0.000 0.512 35 C N 3.251 122.620 119.300 0.115 0.000 2.379 35 C HA 0.901 5.361 4.460 0.001 0.000 0.323 35 C C 0.195 175.212 174.990 0.046 0.000 1.262 35 C CA 0.165 59.248 59.018 0.108 0.000 1.581 35 C CB -0.067 27.781 27.740 0.180 0.000 2.221 35 C HN 1.276 nan 8.230 nan 0.000 0.497 36 T N 2.453 116.964 114.554 -0.072 0.000 2.900 36 T HA 0.785 5.136 4.350 0.001 0.000 0.295 36 T C -0.671 173.790 174.700 -0.398 0.000 1.044 36 T CA -0.428 61.503 62.100 -0.281 0.000 0.995 36 T CB 1.739 70.540 68.868 -0.111 0.000 1.072 36 T HN 0.976 nan 8.240 nan 0.000 0.473 37 S N 1.559 116.829 115.700 -0.716 0.000 2.570 37 S HA 0.653 5.124 4.470 0.001 0.000 0.270 37 S C -1.955 172.446 174.600 -0.331 0.000 1.149 37 S CA -0.908 57.014 58.200 -0.463 0.000 0.837 37 S CB 1.601 64.556 63.200 -0.408 0.000 1.124 37 S HN 0.932 nan 8.310 nan 0.000 0.465 38 L N 4.151 125.288 121.223 -0.143 0.000 2.325 38 L HA 0.659 4.999 4.340 0.001 0.000 0.281 38 L C -1.737 175.116 176.870 -0.028 0.000 1.004 38 L CA -0.560 54.227 54.840 -0.089 0.000 0.823 38 L CB 0.867 42.874 42.059 -0.087 0.000 1.236 38 L HN 0.706 nan 8.230 nan 0.000 0.415 39 I N 3.721 124.297 120.570 0.011 0.000 2.441 39 I HA 0.448 4.619 4.170 0.001 0.000 0.295 39 I C 0.143 176.274 176.117 0.024 0.000 0.994 39 I CA -0.101 61.229 61.300 0.050 0.000 1.144 39 I CB 2.220 40.291 38.000 0.119 0.000 1.314 39 I HN 0.480 nan 8.210 nan 0.000 0.445 40 T N 4.436 119.006 114.554 0.027 0.000 2.841 40 T HA 0.596 4.947 4.350 0.001 0.000 0.283 40 T C -0.839 173.884 174.700 0.038 0.000 1.000 40 T CA -0.640 61.475 62.100 0.024 0.000 0.977 40 T CB 1.520 70.395 68.868 0.012 0.000 0.979 40 T HN 0.427 nan 8.240 nan 0.000 0.446 41 Q N 2.134 121.963 119.800 0.048 0.000 2.275 41 Q HA 0.404 4.745 4.340 0.001 0.000 0.266 41 Q C -0.982 175.042 176.000 0.039 0.000 1.002 41 Q CA -0.572 55.257 55.803 0.042 0.000 0.761 41 Q CB 1.272 30.045 28.738 0.058 0.000 1.255 41 Q HN 0.563 nan 8.270 nan 0.000 0.446 42 R N 4.054 124.552 120.500 -0.004 0.000 2.340 42 R HA 0.580 4.920 4.340 0.001 0.000 0.300 42 R C -0.744 175.484 176.300 -0.121 0.000 1.069 42 R CA -0.098 55.974 56.100 -0.047 0.000 0.984 42 R CB 0.541 30.748 30.300 -0.155 0.000 1.003 42 R HN 0.722 nan 8.270 nan 0.000 0.459 43 I N 3.653 124.172 120.570 -0.085 0.000 2.533 43 I HA 0.188 4.358 4.170 0.001 0.000 0.290 43 I C -0.256 175.810 176.117 -0.084 0.000 1.056 43 I CA -0.914 60.334 61.300 -0.086 0.000 1.057 43 I CB 2.046 40.061 38.000 0.024 0.000 1.240 43 I HN 0.591 nan 8.210 nan 0.000 0.423 44 H N 5.622 124.754 119.070 0.104 0.000 2.768 44 H HA 0.617 5.173 4.556 0.001 0.000 0.219 44 H C -0.251 175.135 175.328 0.096 0.000 1.898 44 H CA -0.071 56.043 56.048 0.110 0.000 1.313 44 H CB 0.104 29.901 29.762 0.058 0.000 1.701 44 H HN 0.667 nan 8.280 nan 0.000 0.534 45 A N 1.757 124.683 122.820 0.177 0.000 2.612 45 A HA 0.564 4.885 4.320 0.001 0.000 0.293 45 A C -2.915 174.728 177.584 0.098 0.000 1.075 45 A CA -1.652 50.456 52.037 0.119 0.000 0.680 45 A CB 1.638 20.687 19.000 0.082 0.000 1.279 45 A HN 0.042 nan 8.150 nan 0.000 0.411 46 P HA 0.375 nan 4.420 nan 0.000 0.274 46 P C 0.834 178.153 177.300 0.031 0.000 1.237 46 P CA 0.485 63.607 63.100 0.037 0.000 0.793 46 P CB 0.936 32.651 31.700 0.024 0.000 0.977 47 A N 1.729 124.549 122.820 0.000 0.000 2.015 47 A HA -0.152 4.168 4.320 0.001 0.000 0.219 47 A C 2.020 179.636 177.584 0.053 0.000 1.163 47 A CA 2.039 54.079 52.037 0.006 0.000 0.646 47 A CB -1.696 17.262 19.000 -0.070 0.000 0.806 47 A HN 0.606 nan 8.150 nan 0.000 0.448 48 S N -0.723 114.998 115.700 0.034 0.000 2.474 48 S HA -0.050 4.420 4.470 0.001 0.000 0.235 48 S C 1.501 176.148 174.600 0.077 0.000 0.997 48 S CA 1.319 59.557 58.200 0.064 0.000 0.949 48 S CB -0.372 62.844 63.200 0.028 0.000 0.766 48 S HN 0.242 nan 8.310 nan 0.000 0.517 49 V N 0.698 120.646 119.914 0.058 0.000 2.795 49 V HA 0.061 4.181 4.120 0.001 0.000 0.243 49 V C 2.506 178.622 176.094 0.036 0.000 1.069 49 V CA 0.822 63.145 62.300 0.038 0.000 1.089 49 V CB -0.204 31.635 31.823 0.026 0.000 0.756 49 V HN 0.409 nan 8.190 nan 0.000 0.471 50 V N -0.258 119.692 119.914 0.059 0.000 2.307 50 V HA -0.260 3.861 4.120 0.001 0.000 0.245 50 V C 2.120 178.259 176.094 0.074 0.000 1.045 50 V CA 2.363 64.693 62.300 0.049 0.000 1.024 50 V CB -0.692 31.172 31.823 0.067 0.000 0.651 50 V HN 0.777 nan 8.190 nan 0.000 0.449 51 W N 2.123 123.381 121.300 -0.071 0.000 2.335 51 W HA -0.159 4.502 4.660 0.000 0.000 0.311 51 W C -0.559 175.915 176.519 -0.075 0.000 1.213 51 W CA 1.840 59.140 57.345 -0.074 0.000 1.274 51 W CB -1.411 28.011 29.460 -0.063 0.000 1.148 51 W HN 0.343 nan 8.180 nan 0.000 0.498 52 P HA -0.199 nan 4.420 nan 0.000 0.219 52 P C 1.833 178.973 177.300 -0.267 0.000 1.146 52 P CA 1.320 64.253 63.100 -0.278 0.000 0.808 52 P CB -0.331 31.312 31.700 -0.096 0.000 0.779 53 L N -1.114 119.977 121.223 -0.220 0.000 2.046 53 L HA -0.117 4.223 4.340 0.001 0.000 0.208 53 L C 2.366 178.988 176.870 -0.413 0.000 1.077 53 L CA 1.661 56.357 54.840 -0.239 0.000 0.747 53 L CB -1.528 40.386 42.059 -0.242 0.000 0.896 53 L HN -0.002 nan 8.230 nan 0.000 0.432 54 I N -1.120 119.137 120.570 -0.521 0.000 2.353 54 I HA -0.235 3.935 4.170 0.001 0.000 0.248 54 I C 2.554 178.429 176.117 -0.402 0.000 1.119 54 I CA 0.590 61.587 61.300 -0.504 0.000 1.417 54 I CB -0.125 37.684 38.000 -0.319 0.000 1.078 54 I HN 0.172 nan 8.210 nan 0.000 0.421 55 R N 1.517 121.606 120.500 -0.686 0.000 2.153 55 R HA -0.047 4.294 4.340 0.001 0.000 0.218 55 R C 1.173 177.307 176.300 -0.278 0.000 1.072 55 R CA 0.587 56.260 56.100 -0.710 0.000 0.990 55 R CB -0.310 29.278 30.300 -1.186 0.000 0.889 55 R HN -0.023 nan 8.270 nan 0.000 0.452 56 R N 0.831 121.213 120.500 -0.196 0.000 2.609 56 R HA 0.011 4.352 4.340 0.001 0.000 0.271 56 R C 0.301 176.623 176.300 0.037 0.000 1.403 56 R CA -0.029 56.035 56.100 -0.060 0.000 1.138 56 R CB -1.117 29.149 30.300 -0.057 0.000 1.142 56 R HN 0.152 nan 8.270 nan 0.000 0.559 57 F N 2.182 122.070 119.950 -0.102 0.000 2.234 57 F HA -0.129 4.398 4.527 0.001 0.000 0.299 57 F C 1.416 177.166 175.800 -0.084 0.000 1.087 57 F CA 1.861 59.807 58.000 -0.090 0.000 1.340 57 F CB 0.200 39.151 39.000 -0.081 0.000 1.031 57 F HN 0.658 nan 8.300 nan 0.000 0.500 58 D N -1.441 118.922 120.400 -0.062 0.000 2.349 58 D HA -0.089 4.552 4.640 0.001 0.000 0.224 58 D C 0.267 176.472 176.300 -0.157 0.000 1.029 58 D CA 0.310 54.223 54.000 -0.145 0.000 0.879 58 D CB -1.224 39.550 40.800 -0.045 0.000 0.906 58 D HN 0.437 nan 8.370 nan 0.000 0.528 59 N N 0.351 118.970 118.700 -0.134 0.000 2.646 59 N HA 0.124 4.865 4.740 0.001 0.000 0.303 59 N C -2.001 173.448 175.510 -0.101 0.000 1.921 59 N CA -1.264 51.724 53.050 -0.103 0.000 0.872 59 N CB 1.102 39.561 38.487 -0.047 0.000 1.327 59 N HN -0.105 nan 8.380 nan 0.000 0.492 60 P HA -0.149 nan 4.420 nan 0.000 0.223 60 P C 1.135 178.123 177.300 -0.519 0.000 1.151 60 P CA 0.986 63.808 63.100 -0.463 0.000 0.787 60 P CB 0.190 31.567 31.700 -0.539 0.000 0.788 61 E N 1.363 121.383 120.200 -0.299 0.000 2.209 61 E HA -0.201 4.149 4.350 0.001 0.000 0.196 61 E C 1.754 178.240 176.600 -0.190 0.000 0.993 61 E CA 0.943 57.200 56.400 -0.237 0.000 0.819 61 E CB -0.832 28.774 29.700 -0.156 0.000 0.745 61 E HN 0.306 nan 8.360 nan 0.000 0.477 62 R N 0.093 120.531 120.500 -0.104 0.000 2.148 62 R HA -0.121 4.220 4.340 0.001 0.000 0.227 62 R C 1.445 177.766 176.300 0.034 0.000 1.103 62 R CA 1.787 57.890 56.100 0.005 0.000 0.983 62 R CB -0.305 30.058 30.300 0.106 0.000 0.874 62 R HN 0.516 nan 8.270 nan 0.000 0.451 63 Y N -1.889 118.335 120.300 -0.126 0.000 2.563 63 Y HA 0.477 5.028 4.550 0.001 0.000 0.250 63 Y C -0.444 175.336 175.900 -0.200 0.000 1.126 63 Y CA -0.926 57.089 58.100 -0.142 0.000 1.231 63 Y CB 0.457 38.869 38.460 -0.080 0.000 1.288 63 Y HN -0.322 nan 8.280 nan 0.000 0.537 64 K N 1.197 121.267 120.400 -0.551 0.000 2.318 64 K HA 0.344 4.664 4.320 0.001 0.000 0.249 64 K C -0.984 175.375 176.600 -0.402 0.000 0.942 64 K CA -0.922 55.089 56.287 -0.459 0.000 0.808 64 K CB 1.652 33.875 32.500 -0.463 0.000 1.189 64 K HN 0.131 nan 8.250 nan 0.000 0.428 65 H N 1.122 120.084 119.070 -0.180 0.000 2.508 65 H HA 0.209 4.765 4.556 0.001 0.000 0.358 65 H C 0.287 175.497 175.328 -0.196 0.000 1.212 65 H CA 0.008 55.858 56.048 -0.330 0.000 1.356 65 H CB 0.509 29.917 29.762 -0.590 0.000 1.525 65 H HN 0.678 nan 8.280 nan 0.000 0.578 66 F N -1.691 118.301 119.950 0.069 0.000 2.884 66 F HA -0.235 4.292 4.527 0.001 0.000 0.294 66 F C -0.159 175.615 175.800 -0.044 0.000 0.723 66 F CA -0.105 57.898 58.000 0.004 0.000 1.294 66 F CB -1.669 37.331 39.000 0.000 0.000 1.551 66 F HN 0.124 nan 8.300 nan 0.000 0.363 67 V N 1.427 121.361 119.914 0.032 0.000 2.347 67 V HA 0.189 4.309 4.120 0.001 0.000 0.280 67 V C 0.962 177.032 176.094 -0.039 0.000 1.021 67 V CA -0.148 62.135 62.300 -0.029 0.000 0.847 67 V CB 1.737 33.494 31.823 -0.111 0.000 0.990 67 V HN 0.312 nan 8.190 nan 0.000 0.444 68 K N 4.249 124.633 120.400 -0.027 0.000 2.334 68 K HA 0.328 4.649 4.320 0.001 0.000 0.195 68 K C 0.814 177.387 176.600 -0.044 0.000 1.045 68 K CA -0.063 56.207 56.287 -0.029 0.000 1.004 68 K CB 1.074 33.567 32.500 -0.012 0.000 0.837 68 K HN 0.467 nan 8.250 nan 0.000 0.510 69 R N 0.044 120.510 120.500 -0.056 0.000 2.664 69 R HA 0.303 4.643 4.340 0.001 0.000 0.260 69 R C -2.355 173.895 176.300 -0.083 0.000 1.062 69 R CA -0.657 55.405 56.100 -0.064 0.000 0.902 69 R CB 2.020 32.292 30.300 -0.047 0.000 1.258 69 R HN 0.229 nan 8.270 nan 0.000 0.465 70 C N 3.898 123.141 119.300 -0.096 0.000 2.880 70 C HA 0.818 5.278 4.460 0.001 0.000 0.320 70 C C -1.486 173.442 174.990 -0.102 0.000 1.176 70 C CA -0.432 58.513 59.018 -0.121 0.000 1.390 70 C CB 1.467 29.101 27.740 -0.178 0.000 1.846 70 C HN 1.014 nan 8.230 nan 0.000 0.478 71 R N 4.089 124.533 120.500 -0.093 0.000 2.663 71 R HA 0.673 5.013 4.340 0.001 0.000 0.267 71 R C -2.192 174.080 176.300 -0.047 0.000 1.038 71 R CA -0.861 55.201 56.100 -0.063 0.000 0.886 71 R CB 0.817 31.092 30.300 -0.042 0.000 1.249 71 R HN 0.449 nan 8.270 nan 0.000 0.463 72 L N 2.508 123.720 121.223 -0.018 0.000 2.313 72 L HA 0.289 4.629 4.340 0.001 0.000 0.282 72 L C 1.049 177.933 176.870 0.023 0.000 1.092 72 L CA 0.011 54.864 54.840 0.022 0.000 0.831 72 L CB 0.926 43.012 42.059 0.045 0.000 1.159 72 L HN 0.803 nan 8.230 nan 0.000 0.442 73 I N 0.958 121.550 120.570 0.036 0.000 3.228 73 I HA 0.067 4.237 4.170 0.001 0.000 0.279 73 I C 0.455 176.594 176.117 0.038 0.000 1.221 73 I CA 0.408 61.727 61.300 0.031 0.000 1.458 73 I CB 0.471 38.490 38.000 0.032 0.000 1.105 73 I HN 0.660 nan 8.210 nan 0.000 0.445 74 S N -0.515 115.217 115.700 0.053 0.000 2.537 74 S HA 0.627 5.097 4.470 0.001 0.000 0.270 74 S C -0.296 174.335 174.600 0.052 0.000 1.142 74 S CA 0.182 58.410 58.200 0.046 0.000 0.870 74 S CB 1.306 64.534 63.200 0.047 0.000 1.112 74 S HN 0.673 nan 8.310 nan 0.000 0.466 75 G N 2.918 111.739 108.800 0.036 0.000 2.760 75 G HA2 -0.095 3.866 3.960 0.001 0.000 0.246 75 G HA3 -0.095 3.866 3.960 0.001 0.000 0.246 75 G C -0.475 174.445 174.900 0.032 0.000 1.359 75 G CA 0.248 45.365 45.100 0.029 0.000 0.861 75 G HN 0.731 nan 8.290 nan 0.000 0.541 76 D N 0.391 120.805 120.400 0.023 0.000 2.520 76 D HA 0.392 5.032 4.640 0.001 0.000 0.223 76 D C 1.605 177.920 176.300 0.025 0.000 1.186 76 D CA 1.344 55.356 54.000 0.021 0.000 0.821 76 D CB 0.759 41.565 40.800 0.009 0.000 1.072 76 D HN 1.865 nan 8.370 nan 0.000 0.518 77 G N 1.100 109.918 108.800 0.030 0.000 2.227 77 G HA2 -0.163 3.797 3.960 0.001 0.000 0.168 77 G HA3 -0.163 3.797 3.960 0.001 0.000 0.168 77 G C -0.036 174.838 174.900 -0.045 0.000 1.006 77 G CA -0.438 44.683 45.100 0.036 0.000 0.684 77 G HN 0.107 nan 8.290 nan 0.000 0.489 78 D N 0.118 120.480 120.400 -0.064 0.000 2.549 78 D HA 0.535 5.175 4.640 0.001 0.000 0.270 78 D C 1.280 177.497 176.300 -0.139 0.000 1.181 78 D CA 0.222 54.166 54.000 -0.092 0.000 1.070 78 D CB 1.318 42.086 40.800 -0.053 0.000 1.154 78 D HN 0.765 nan 8.370 nan 0.000 0.602 79 V N -1.917 117.923 119.914 -0.123 0.000 2.843 79 V HA 0.353 4.474 4.120 0.001 0.000 0.305 79 V C 1.342 177.385 176.094 -0.085 0.000 1.120 79 V CA 0.568 62.797 62.300 -0.119 0.000 1.254 79 V CB 0.028 31.818 31.823 -0.055 0.000 0.901 79 V HN 0.916 nan 8.190 nan 0.000 0.503 80 G N 2.404 111.153 108.800 -0.085 0.000 2.234 80 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 80 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 80 G C 0.432 175.314 174.900 -0.030 0.000 0.997 80 G CA 0.172 45.251 45.100 -0.036 0.000 0.623 80 G HN 1.275 nan 8.290 nan 0.000 0.514 81 S N -0.320 115.331 115.700 -0.082 0.000 2.568 81 S HA 0.482 4.953 4.470 0.001 0.000 0.282 81 S C 0.301 174.970 174.600 0.114 0.000 1.338 81 S CA 0.261 58.466 58.200 0.008 0.000 1.045 81 S CB 1.971 65.187 63.200 0.027 0.000 0.873 81 S HN 0.885 nan 8.310 nan 0.000 0.516 82 V N 3.925 123.953 119.914 0.190 0.000 2.483 82 V HA 0.462 4.583 4.120 0.001 0.000 0.297 82 V C 0.061 176.280 176.094 0.208 0.000 1.027 82 V CA -0.884 61.554 62.300 0.230 0.000 0.855 82 V CB 1.436 33.339 31.823 0.132 0.000 0.995 82 V HN 0.899 nan 8.190 nan 0.000 0.424 83 R N 2.867 123.483 120.500 0.194 0.000 2.532 83 R HA 0.685 5.025 4.340 0.001 0.000 0.295 83 R C -0.558 175.720 176.300 -0.038 0.000 0.968 83 R CA -0.706 55.382 56.100 -0.021 0.000 0.916 83 R CB 2.307 32.406 30.300 -0.334 0.000 1.124 83 R HN 0.697 nan 8.270 nan 0.000 0.463 84 E N 3.206 123.378 120.200 -0.046 0.000 2.081 84 E HA 0.206 4.557 4.350 0.001 0.000 0.276 84 E C -1.179 175.377 176.600 -0.073 0.000 0.950 84 E CA -0.761 55.617 56.400 -0.035 0.000 0.776 84 E CB 1.580 31.271 29.700 -0.014 0.000 1.094 84 E HN 0.440 nan 8.360 nan 0.000 0.402 85 V N 4.254 124.121 119.914 -0.080 0.000 2.370 85 V HA 0.176 4.296 4.120 0.001 0.000 0.279 85 V C 0.386 176.445 176.094 -0.057 0.000 1.029 85 V CA -0.564 61.676 62.300 -0.100 0.000 0.870 85 V CB 1.479 33.218 31.823 -0.140 0.000 0.984 85 V HN 0.673 nan 8.190 nan 0.000 0.451 86 T N 5.224 119.747 114.554 -0.053 0.000 2.733 86 T HA 0.517 4.867 4.350 0.001 0.000 0.294 86 T C -0.677 174.007 174.700 -0.027 0.000 0.956 86 T CA -0.254 61.828 62.100 -0.031 0.000 0.987 86 T CB 1.036 69.889 68.868 -0.025 0.000 0.920 86 T HN 0.557 nan 8.240 nan 0.000 0.470 87 V N 7.397 127.300 119.914 -0.019 0.000 2.581 87 V HA 0.786 4.907 4.120 0.001 0.000 0.303 87 V C -0.331 175.765 176.094 0.004 0.000 1.041 87 V CA -1.083 61.217 62.300 -0.001 0.000 0.907 87 V CB 1.274 33.088 31.823 -0.015 0.000 0.994 87 V HN 0.929 nan 8.190 nan 0.000 0.442 88 I N 4.170 124.775 120.570 0.058 0.000 2.577 88 I HA 0.907 5.078 4.170 0.001 0.000 0.305 88 I C 0.012 176.134 176.117 0.008 0.000 0.986 88 I CA 0.239 61.570 61.300 0.051 0.000 1.189 88 I CB 1.874 39.927 38.000 0.088 0.000 1.355 88 I HN 0.616 nan 8.210 nan 0.000 0.476 89 S N 1.672 117.347 115.700 -0.041 0.000 2.752 89 S HA 0.624 5.094 4.470 0.001 0.000 0.284 89 S C 0.763 175.318 174.600 -0.075 0.000 1.189 89 S CA -0.168 57.957 58.200 -0.125 0.000 0.835 89 S CB 0.868 63.978 63.200 -0.150 0.000 1.192 89 S HN 1.028 nan 8.310 nan 0.000 0.506 90 G N 0.730 109.473 108.800 -0.096 0.000 2.422 90 G HA2 0.070 4.030 3.960 0.001 0.000 0.218 90 G HA3 0.070 4.030 3.960 0.001 0.000 0.218 90 G C 0.436 175.296 174.900 -0.066 0.000 1.146 90 G CA 0.692 45.752 45.100 -0.066 0.000 0.769 90 G HN 0.520 nan 8.290 nan 0.000 0.547 91 L N 1.107 122.275 121.223 -0.091 0.000 2.472 91 L HA 0.283 4.624 4.340 0.001 0.000 0.260 91 L C -1.759 175.063 176.870 -0.080 0.000 1.209 91 L CA -1.879 52.906 54.840 -0.092 0.000 0.817 91 L CB 0.356 42.338 42.059 -0.128 0.000 1.106 91 L HN -0.038 nan 8.230 nan 0.000 0.479 92 P HA 0.012 nan 4.420 nan 0.000 0.270 92 P C -0.893 176.369 177.300 -0.063 0.000 1.227 92 P CA -0.394 62.674 63.100 -0.053 0.000 0.788 92 P CB 0.343 32.018 31.700 -0.042 0.000 0.926 93 A N 1.560 124.357 122.820 -0.040 0.000 2.561 93 A HA 0.203 4.523 4.320 0.001 0.000 0.251 93 A C 0.764 178.322 177.584 -0.043 0.000 1.062 93 A CA 0.716 52.732 52.037 -0.035 0.000 0.761 93 A CB -0.728 18.262 19.000 -0.017 0.000 0.986 93 A HN 0.425 nan 8.150 nan 0.000 0.510 94 S N 0.658 116.324 115.700 -0.058 0.000 2.722 94 S HA 0.725 5.196 4.470 0.001 0.000 0.292 94 S C 0.136 174.738 174.600 0.003 0.000 1.135 94 S CA -0.237 57.932 58.200 -0.052 0.000 1.003 94 S CB 1.319 64.437 63.200 -0.137 0.000 1.067 94 S HN 0.893 nan 8.310 nan 0.000 0.546 95 T N 1.216 115.802 114.554 0.054 0.000 2.848 95 T HA 0.571 4.921 4.350 0.001 0.000 0.285 95 T C -1.343 173.396 174.700 0.065 0.000 0.995 95 T CA -0.377 61.750 62.100 0.044 0.000 0.970 95 T CB 1.138 70.031 68.868 0.043 0.000 0.976 95 T HN 0.408 nan 8.240 nan 0.000 0.441 96 S N 3.090 118.812 115.700 0.036 0.000 2.659 96 S HA 0.536 5.007 4.470 0.001 0.000 0.312 96 S C -0.363 174.260 174.600 0.039 0.000 1.114 96 S CA -0.501 57.728 58.200 0.049 0.000 1.063 96 S CB 1.237 64.457 63.200 0.032 0.000 0.996 96 S HN 0.777 nan 8.310 nan 0.000 0.478 97 T N 4.108 118.699 114.554 0.062 0.000 2.771 97 T HA 0.514 4.865 4.350 0.001 0.000 0.291 97 T C -0.686 174.087 174.700 0.121 0.000 0.954 97 T CA -0.219 61.923 62.100 0.070 0.000 1.045 97 T CB 0.456 69.363 68.868 0.065 0.000 0.917 97 T HN 0.741 nan 8.240 nan 0.000 0.484 98 E N 2.865 123.150 120.200 0.141 0.000 2.293 98 E HA 0.469 4.819 4.350 0.001 0.000 0.270 98 E C -0.846 175.979 176.600 0.375 0.000 0.879 98 E CA -0.903 55.656 56.400 0.264 0.000 0.756 98 E CB 2.329 32.142 29.700 0.189 0.000 1.208 98 E HN 0.493 nan 8.360 nan 0.000 0.428 99 R N 2.484 123.238 120.500 0.424 0.000 2.599 99 R HA 0.375 4.716 4.340 0.001 0.000 0.295 99 R C -1.389 175.058 176.300 0.246 0.000 0.963 99 R CA -0.932 55.354 56.100 0.311 0.000 0.883 99 R CB 0.976 31.384 30.300 0.180 0.000 1.171 99 R HN 0.349 nan 8.270 nan 0.000 0.450 100 L N 4.150 125.264 121.223 -0.182 0.000 2.315 100 L HA 0.206 4.546 4.340 0.001 0.000 0.283 100 L C 0.406 177.221 176.870 -0.093 0.000 1.089 100 L CA 0.708 55.317 54.840 -0.385 0.000 0.833 100 L CB 1.080 42.472 42.059 -1.111 0.000 1.170 100 L HN 0.760 nan 8.230 nan 0.000 0.442 101 E N 4.720 124.960 120.200 0.067 0.000 2.340 101 E HA 0.134 4.484 4.350 0.001 0.000 0.198 101 E C -0.709 176.026 176.600 0.224 0.000 0.961 101 E CA 0.457 56.933 56.400 0.127 0.000 0.905 101 E CB 0.733 30.519 29.700 0.144 0.000 0.884 101 E HN 0.474 nan 8.360 nan 0.000 0.491 102 F N 0.699 120.663 119.950 0.023 0.000 2.639 102 F HA 0.274 4.802 4.527 0.000 0.000 0.320 102 F C -1.715 174.122 175.800 0.063 0.000 1.128 102 F CA -1.185 56.842 58.000 0.044 0.000 1.037 102 F CB 1.221 40.259 39.000 0.063 0.000 1.288 102 F HN -0.248 nan 8.300 nan 0.000 0.463 103 V N 2.255 121.837 119.914 -0.554 0.000 2.760 103 V HA 0.682 4.803 4.120 0.001 0.000 0.309 103 V C -1.880 173.824 176.094 -0.649 0.000 1.077 103 V CA -0.463 61.603 62.300 -0.390 0.000 0.910 103 V CB 1.870 33.632 31.823 -0.101 0.000 1.008 103 V HN 0.803 nan 8.190 nan 0.000 0.424 104 D N 2.634 122.768 120.400 -0.443 0.000 2.469 104 D HA 0.321 4.961 4.640 0.001 0.000 0.251 104 D C 0.074 176.237 176.300 -0.229 0.000 1.173 104 D CA -0.141 53.662 54.000 -0.328 0.000 0.882 104 D CB 2.268 42.922 40.800 -0.243 0.000 1.129 104 D HN 0.742 nan 8.370 nan 0.000 0.549 105 D N 2.005 122.327 120.400 -0.129 0.000 2.269 105 D HA -0.121 4.519 4.640 0.001 0.000 0.208 105 D C 1.060 177.159 176.300 -0.335 0.000 0.963 105 D CA 0.452 54.382 54.000 -0.116 0.000 0.864 105 D CB 0.712 41.545 40.800 0.054 0.000 0.936 105 D HN 0.553 nan 8.370 nan 0.000 0.505 106 D N 0.073 120.272 120.400 -0.335 0.000 2.091 106 D HA -0.110 4.531 4.640 0.001 0.000 0.199 106 D C 1.412 177.383 176.300 -0.549 0.000 0.980 106 D CA 0.800 54.532 54.000 -0.447 0.000 0.831 106 D CB 0.238 40.718 40.800 -0.533 0.000 0.987 106 D HN 0.320 nan 8.370 nan 0.000 0.460 107 H N 0.334 119.231 119.070 -0.287 0.000 2.539 107 H HA 0.218 4.774 4.556 0.001 0.000 0.269 107 H C 0.222 175.250 175.328 -0.500 0.000 0.980 107 H CA 0.091 55.963 56.048 -0.294 0.000 1.152 107 H CB 0.449 30.120 29.762 -0.151 0.000 1.407 107 H HN 0.153 nan 8.280 nan 0.000 0.564 108 R N 0.405 120.458 120.500 -0.744 0.000 3.146 108 R HA -0.111 4.229 4.340 0.001 0.000 0.250 108 R C -1.079 174.738 176.300 -0.804 0.000 0.912 108 R CA 0.126 55.362 56.100 -1.440 0.000 0.633 108 R CB -1.990 27.540 30.300 -1.283 0.000 1.180 108 R HN -0.033 nan 8.270 nan 0.000 0.464 109 V N 1.883 121.505 119.914 -0.486 0.000 2.540 109 V HA 0.633 4.754 4.120 0.001 0.000 0.302 109 V C 0.065 176.264 176.094 0.175 0.000 1.035 109 V CA -0.789 61.419 62.300 -0.153 0.000 0.873 109 V CB 2.160 33.697 31.823 -0.478 0.000 0.992 109 V HN 0.326 nan 8.190 nan 0.000 0.428 110 L N 3.603 125.018 121.223 0.320 0.000 2.408 110 L HA 0.869 5.209 4.340 0.001 0.000 0.268 110 L C -0.482 176.588 176.870 0.333 0.000 0.986 110 L CA 0.022 55.065 54.840 0.338 0.000 0.820 110 L CB 2.317 44.580 42.059 0.339 0.000 1.303 110 L HN 0.738 nan 8.230 nan 0.000 0.411 111 S N 3.767 119.671 115.700 0.341 0.000 2.538 111 S HA 0.789 5.260 4.470 0.001 0.000 0.288 111 S C -1.011 173.789 174.600 0.334 0.000 1.108 111 S CA -0.520 57.853 58.200 0.287 0.000 0.971 111 S CB 1.189 64.528 63.200 0.232 0.000 1.041 111 S HN 0.552 nan 8.310 nan 0.000 0.483 112 F N 2.536 122.594 119.950 0.181 0.000 2.650 112 F HA 0.901 5.428 4.527 0.000 0.000 0.320 112 F C -0.742 175.155 175.800 0.161 0.000 1.091 112 F CA -1.181 56.939 58.000 0.199 0.000 0.962 112 F CB 1.284 40.498 39.000 0.357 0.000 1.363 112 F HN 0.805 nan 8.300 nan 0.000 0.482 113 R N 0.962 121.634 120.500 0.287 0.000 2.707 113 R HA 0.732 5.072 4.340 0.001 0.000 0.272 113 R C -2.280 174.220 176.300 0.334 0.000 1.011 113 R CA -1.064 55.119 56.100 0.138 0.000 0.893 113 R CB 1.705 32.033 30.300 0.048 0.000 1.233 113 R HN 0.622 nan 8.270 nan 0.000 0.464 114 V N 2.677 122.761 119.914 0.284 0.000 2.555 114 V HA 0.038 4.158 4.120 0.001 0.000 0.286 114 V C 0.891 177.087 176.094 0.170 0.000 1.044 114 V CA -0.013 62.444 62.300 0.261 0.000 1.026 114 V CB 1.403 33.373 31.823 0.246 0.000 0.981 114 V HN 0.740 nan 8.190 nan 0.000 0.480 115 V N 4.304 124.308 119.914 0.150 0.000 2.788 115 V HA 0.570 4.691 4.120 0.001 0.000 0.241 115 V C 0.823 176.964 176.094 0.079 0.000 1.083 115 V CA 1.404 63.768 62.300 0.106 0.000 1.103 115 V CB 0.743 32.628 31.823 0.103 0.000 0.800 115 V HN 0.897 nan 8.190 nan 0.000 0.476 116 G N -2.646 106.200 108.800 0.077 0.000 2.690 116 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 116 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 116 G C 0.570 175.499 174.900 0.048 0.000 1.403 116 G CA -0.240 44.889 45.100 0.048 0.000 0.864 116 G HN 1.130 nan 8.290 nan 0.000 0.480 117 G N -0.624 108.184 108.800 0.013 0.000 2.267 117 G HA2 -0.256 3.704 3.960 0.001 0.000 0.257 117 G HA3 -0.256 3.704 3.960 0.001 0.000 0.257 117 G C 0.424 175.386 174.900 0.103 0.000 0.998 117 G CA 0.928 46.047 45.100 0.030 0.000 0.620 117 G HN 0.935 nan 8.290 nan 0.000 0.529 118 E N 0.558 120.817 120.200 0.099 0.000 2.290 118 E HA 0.523 4.873 4.350 0.001 0.000 0.277 118 E C 1.259 177.935 176.600 0.127 0.000 1.035 118 E CA -0.190 56.305 56.400 0.159 0.000 0.873 118 E CB 0.426 30.198 29.700 0.121 0.000 1.029 118 E HN 0.532 nan 8.360 nan 0.000 0.419 119 H N 3.090 122.170 119.070 0.016 0.000 2.312 119 H HA 0.220 4.776 4.556 0.001 0.000 0.327 119 H C 1.534 176.871 175.328 0.014 0.000 1.111 119 H CA 0.882 56.936 56.048 0.010 0.000 1.578 119 H CB 0.038 29.797 29.762 -0.005 0.000 1.494 119 H HN 0.396 nan 8.280 nan 0.000 0.583 120 R N 0.264 120.860 120.500 0.160 0.000 2.066 120 R HA 0.045 4.386 4.340 0.001 0.000 0.232 120 R C 0.557 176.908 176.300 0.084 0.000 1.131 120 R CA 0.803 56.952 56.100 0.082 0.000 0.955 120 R CB -0.237 30.083 30.300 0.033 0.000 0.851 120 R HN 0.188 nan 8.270 nan 0.000 0.432 121 L N 2.327 123.610 121.223 0.100 0.000 2.727 121 L HA 0.158 4.498 4.340 0.001 0.000 0.237 121 L C 0.056 177.010 176.870 0.140 0.000 1.370 121 L CA -0.386 54.528 54.840 0.123 0.000 1.248 121 L CB -0.108 42.028 42.059 0.128 0.000 1.556 121 L HN -0.103 nan 8.230 nan 0.000 0.420 122 K N 0.816 121.286 120.400 0.116 0.000 2.107 122 K HA 0.159 4.479 4.320 0.001 0.000 0.251 122 K C 0.538 177.207 176.600 0.115 0.000 1.012 122 K CA 0.003 56.354 56.287 0.107 0.000 0.920 122 K CB 0.428 32.969 32.500 0.069 0.000 1.033 122 K HN 0.240 nan 8.250 nan 0.000 0.478 123 N N 0.077 118.839 118.700 0.104 0.000 2.725 123 N HA -0.289 4.451 4.740 0.001 0.000 0.249 123 N C -1.403 174.147 175.510 0.066 0.000 1.103 123 N CA 0.832 53.927 53.050 0.075 0.000 0.707 123 N CB -1.960 36.559 38.487 0.053 0.000 1.043 123 N HN 0.508 nan 8.380 nan 0.000 0.553 124 Y N 1.561 121.865 120.300 0.007 0.000 2.544 124 Y HA 0.208 4.759 4.550 0.001 0.000 0.330 124 Y C 0.605 176.445 175.900 -0.100 0.000 1.136 124 Y CA 0.320 58.405 58.100 -0.025 0.000 1.417 124 Y CB 0.469 38.927 38.460 -0.004 0.000 1.229 124 Y HN 0.083 nan 8.280 nan 0.000 0.532 125 K N 4.318 124.315 120.400 -0.672 0.000 2.427 125 K HA 0.644 4.965 4.320 0.001 0.000 0.252 125 K C -1.491 174.604 176.600 -0.841 0.000 0.931 125 K CA -0.633 55.278 56.287 -0.626 0.000 0.793 125 K CB 1.332 33.560 32.500 -0.453 0.000 1.211 125 K HN 0.698 nan 8.250 nan 0.000 0.426 126 S N 1.053 116.313 115.700 -0.734 0.000 2.588 126 S HA 0.666 5.136 4.470 0.001 0.000 0.275 126 S C -1.252 173.248 174.600 -0.166 0.000 1.130 126 S CA -0.745 57.202 58.200 -0.422 0.000 0.855 126 S CB 1.841 64.875 63.200 -0.277 0.000 1.116 126 S HN 0.247 nan 8.310 nan 0.000 0.472 127 V N 1.789 121.717 119.914 0.023 0.000 2.531 127 V HA 0.669 4.789 4.120 0.001 0.000 0.301 127 V C -0.480 175.791 176.094 0.295 0.000 1.034 127 V CA -0.397 61.975 62.300 0.120 0.000 0.865 127 V CB 1.694 33.524 31.823 0.012 0.000 0.995 127 V HN 1.062 nan 8.190 nan 0.000 0.424 128 T N 3.198 117.933 114.554 0.302 0.000 2.841 128 T HA 0.651 5.001 4.350 0.001 0.000 0.283 128 T C -0.250 174.626 174.700 0.294 0.000 1.000 128 T CA -0.579 61.735 62.100 0.357 0.000 0.977 128 T CB 1.667 70.732 68.868 0.328 0.000 0.979 128 T HN 0.862 nan 8.240 nan 0.000 0.446 129 S N 1.318 117.204 115.700 0.310 0.000 2.526 129 S HA 0.790 5.260 4.470 0.001 0.000 0.293 129 S C -0.912 173.772 174.600 0.140 0.000 1.092 129 S CA -0.749 57.553 58.200 0.171 0.000 0.980 129 S CB 1.439 64.769 63.200 0.217 0.000 1.048 129 S HN 0.441 nan 8.310 nan 0.000 0.483 130 V N 2.864 122.799 119.914 0.036 0.000 2.409 130 V HA 0.532 4.652 4.120 0.001 0.000 0.291 130 V C -0.935 175.119 176.094 -0.067 0.000 1.020 130 V CA -0.727 61.589 62.300 0.026 0.000 0.848 130 V CB 1.070 32.934 31.823 0.068 0.000 0.990 130 V HN 0.993 nan 8.190 nan 0.000 0.430 131 N N 3.012 121.686 118.700 -0.043 0.000 2.352 131 N HA 0.492 5.232 4.740 0.001 0.000 0.291 131 N C -0.993 174.319 175.510 -0.329 0.000 1.040 131 N CA -0.717 52.228 53.050 -0.175 0.000 0.864 131 N CB 2.475 40.943 38.487 -0.031 0.000 1.440 131 N HN 0.768 nan 8.380 nan 0.000 0.483 132 E N 1.860 121.733 120.200 -0.544 0.000 2.222 132 E HA 0.581 4.931 4.350 0.001 0.000 0.272 132 E C -1.247 174.773 176.600 -0.967 0.000 0.982 132 E CA -0.420 55.661 56.400 -0.532 0.000 0.842 132 E CB 0.977 30.492 29.700 -0.308 0.000 1.144 132 E HN 0.345 nan 8.360 nan 0.000 0.397 133 F N 1.434 121.110 119.950 -0.456 0.000 2.715 133 F HA 0.456 4.984 4.527 0.001 0.000 0.318 133 F C -1.016 174.505 175.800 -0.465 0.000 1.141 133 F CA -0.954 56.727 58.000 -0.532 0.000 0.950 133 F CB 1.090 39.575 39.000 -0.858 0.000 1.374 133 F HN 0.326 nan 8.300 nan 0.000 0.477 134 L N 1.328 122.549 121.223 -0.003 0.000 2.354 134 L HA 0.628 4.968 4.340 0.001 0.000 0.269 134 L C -1.170 175.840 176.870 0.234 0.000 1.005 134 L CA -0.425 54.469 54.840 0.089 0.000 0.819 134 L CB 1.711 43.810 42.059 0.068 0.000 1.311 134 L HN 0.472 nan 8.230 nan 0.000 0.423 135 N N 2.483 121.349 118.700 0.278 0.000 2.414 135 N HA 0.215 4.955 4.740 0.001 0.000 0.256 135 N C 0.439 176.026 175.510 0.128 0.000 1.029 135 N CA -0.423 52.761 53.050 0.224 0.000 0.948 135 N CB 1.220 39.818 38.487 0.185 0.000 1.102 135 N HN 0.533 nan 8.380 nan 0.000 0.496 136 Q N 0.843 120.705 119.800 0.103 0.000 2.096 136 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 136 Q C 1.084 177.116 176.000 0.054 0.000 0.982 136 Q CA 1.356 57.199 55.803 0.067 0.000 0.850 136 Q CB -0.212 28.559 28.738 0.055 0.000 0.901 136 Q HN 0.698 nan 8.270 nan 0.000 0.422 137 D N 0.689 121.121 120.400 0.054 0.000 2.120 137 D HA -0.134 4.506 4.640 0.001 0.000 0.216 137 D C 1.775 178.095 176.300 0.034 0.000 0.999 137 D CA 2.398 56.420 54.000 0.036 0.000 0.903 137 D CB 0.132 40.948 40.800 0.028 0.000 1.104 137 D HN 0.300 nan 8.370 nan 0.000 0.466 138 S N -0.853 114.870 115.700 0.037 0.000 2.474 138 S HA 0.113 4.584 4.470 0.001 0.000 0.235 138 S C 1.828 176.451 174.600 0.039 0.000 0.997 138 S CA 1.266 59.483 58.200 0.028 0.000 0.949 138 S CB -0.071 63.138 63.200 0.016 0.000 0.766 138 S HN 0.711 nan 8.310 nan 0.000 0.517 139 G N 0.285 109.119 108.800 0.056 0.000 2.148 139 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 139 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 139 G C -0.009 174.931 174.900 0.067 0.000 0.981 139 G CA 0.449 45.582 45.100 0.056 0.000 0.670 139 G HN 0.577 nan 8.290 nan 0.000 0.528 140 K N -0.376 120.079 120.400 0.091 0.000 2.098 140 K HA 0.705 5.025 4.320 0.001 0.000 0.261 140 K C 0.626 177.327 176.600 0.169 0.000 0.987 140 K CA -0.532 55.821 56.287 0.110 0.000 0.916 140 K CB 1.724 34.283 32.500 0.099 0.000 1.039 140 K HN 0.078 nan 8.250 nan 0.000 0.455 141 V N 3.223 123.227 119.914 0.151 0.000 2.785 141 V HA 0.427 4.547 4.120 0.001 0.000 0.300 141 V C -0.709 175.551 176.094 0.276 0.000 1.062 141 V CA -0.186 62.199 62.300 0.141 0.000 1.029 141 V CB 0.610 32.469 31.823 0.060 0.000 1.024 141 V HN 0.788 nan 8.190 nan 0.000 0.477 142 Y N 0.242 120.632 120.300 0.150 0.000 2.670 142 Y HA 0.780 5.330 4.550 0.001 0.000 0.334 142 Y C -0.710 175.280 175.900 0.149 0.000 1.185 142 Y CA -1.064 57.124 58.100 0.147 0.000 1.053 142 Y CB 1.668 40.224 38.460 0.161 0.000 1.298 142 Y HN 0.395 nan 8.280 nan 0.000 0.459 143 T N 1.945 116.667 114.554 0.279 0.000 2.841 143 T HA 0.607 4.958 4.350 0.001 0.000 0.283 143 T C -1.407 173.468 174.700 0.292 0.000 1.000 143 T CA -0.681 61.527 62.100 0.180 0.000 0.977 143 T CB 1.647 70.575 68.868 0.099 0.000 0.979 143 T HN 0.596 nan 8.240 nan 0.000 0.446 144 V N 3.674 123.774 119.914 0.309 0.000 2.384 144 V HA 0.448 4.569 4.120 0.001 0.000 0.287 144 V C -0.125 176.075 176.094 0.176 0.000 1.020 144 V CA -0.735 61.724 62.300 0.265 0.000 0.850 144 V CB 1.570 33.600 31.823 0.344 0.000 0.987 144 V HN 0.694 nan 8.190 nan 0.000 0.436 145 V N 6.713 126.704 119.914 0.130 0.000 2.427 145 V HA 0.486 4.607 4.120 0.001 0.000 0.286 145 V C -0.094 176.055 176.094 0.092 0.000 1.034 145 V CA -0.460 61.910 62.300 0.117 0.000 0.893 145 V CB 1.616 33.504 31.823 0.108 0.000 0.982 145 V HN 0.622 nan 8.190 nan 0.000 0.452 146 L N 4.488 125.759 121.223 0.080 0.000 2.322 146 L HA 0.674 5.014 4.340 0.001 0.000 0.281 146 L C -0.225 176.646 176.870 0.001 0.000 1.014 146 L CA -0.332 54.475 54.840 -0.055 0.000 0.815 146 L CB 1.924 43.827 42.059 -0.261 0.000 1.247 146 L HN 0.696 nan 8.230 nan 0.000 0.421 147 E N 2.372 122.577 120.200 0.009 0.000 2.241 147 E HA 0.453 4.803 4.350 0.001 0.000 0.263 147 E C -1.268 175.394 176.600 0.104 0.000 0.882 147 E CA -0.492 55.996 56.400 0.146 0.000 0.769 147 E CB 1.820 31.654 29.700 0.224 0.000 1.185 147 E HN 0.626 nan 8.360 nan 0.000 0.415 148 S N 3.205 119.006 115.700 0.169 0.000 2.537 148 S HA 0.691 5.161 4.470 0.001 0.000 0.301 148 S C -0.784 173.850 174.600 0.057 0.000 1.092 148 S CA -0.719 57.524 58.200 0.072 0.000 1.048 148 S CB 0.776 64.056 63.200 0.133 0.000 1.053 148 S HN 0.539 nan 8.310 nan 0.000 0.501 149 Y N -1.405 118.838 120.300 -0.095 0.000 2.609 149 Y HA 0.867 5.417 4.550 0.001 0.000 0.342 149 Y C -0.523 175.206 175.900 -0.286 0.000 1.058 149 Y CA -1.007 56.909 58.100 -0.306 0.000 1.055 149 Y CB 1.392 39.657 38.460 -0.325 0.000 1.292 149 Y HN 0.727 nan 8.280 nan 0.000 0.476 150 T N 1.525 115.936 114.554 -0.239 0.000 2.912 150 T HA 0.716 5.067 4.350 0.001 0.000 0.299 150 T C -2.126 172.534 174.700 -0.067 0.000 1.052 150 T CA -0.506 61.491 62.100 -0.172 0.000 0.996 150 T CB 1.332 69.943 68.868 -0.429 0.000 1.070 150 T HN 1.068 nan 8.240 nan 0.000 0.465 151 V N 3.185 123.169 119.914 0.116 0.000 3.178 151 V HA 0.507 4.627 4.120 0.001 0.000 0.302 151 V C -1.569 174.611 176.094 0.143 0.000 1.262 151 V CA -0.886 61.509 62.300 0.159 0.000 1.030 151 V CB 2.521 34.530 31.823 0.310 0.000 1.074 151 V HN 0.979 nan 8.190 nan 0.000 0.438 152 D N 3.944 124.420 120.400 0.125 0.000 2.317 152 D HA 0.385 5.025 4.640 0.001 0.000 0.252 152 D C 0.168 176.532 176.300 0.107 0.000 1.174 152 D CA 0.330 54.392 54.000 0.105 0.000 0.866 152 D CB 1.147 41.998 40.800 0.086 0.000 1.127 152 D HN 0.458 nan 8.370 nan 0.000 0.467 153 I N 5.390 126.018 120.570 0.098 0.000 2.671 153 I HA 0.005 4.176 4.170 0.001 0.000 0.285 153 I C -1.541 174.615 176.117 0.065 0.000 1.148 153 I CA -0.984 60.368 61.300 0.086 0.000 1.386 153 I CB -0.054 37.992 38.000 0.076 0.000 1.406 153 I HN 0.134 nan 8.210 nan 0.000 0.540 154 P HA 0.117 nan 4.420 nan 0.000 0.277 154 P C -0.473 176.844 177.300 0.029 0.000 1.271 154 P CA -0.574 62.551 63.100 0.041 0.000 0.795 154 P CB 0.605 32.326 31.700 0.035 0.000 1.101 155 E N -0.074 120.140 120.200 0.022 0.000 2.328 155 E HA 0.270 4.620 4.350 0.001 0.000 0.265 155 E C 1.077 177.682 176.600 0.008 0.000 1.057 155 E CA 0.971 57.381 56.400 0.016 0.000 0.916 155 E CB -0.122 29.587 29.700 0.014 0.000 0.993 155 E HN 0.818 nan 8.360 nan 0.000 0.446 156 G N 4.002 112.807 108.800 0.008 0.000 2.253 156 G HA2 -0.219 3.741 3.960 0.001 0.000 0.209 156 G HA3 -0.219 3.741 3.960 0.001 0.000 0.209 156 G C 0.305 175.205 174.900 0.000 0.000 0.997 156 G CA -0.327 44.774 45.100 0.001 0.000 0.640 156 G HN 0.489 nan 8.290 nan 0.000 0.496 157 N N 0.894 119.598 118.700 0.006 0.000 2.489 157 N HA 0.654 5.394 4.740 0.001 0.000 0.284 157 N C 0.250 175.774 175.510 0.023 0.000 1.158 157 N CA 0.233 53.288 53.050 0.010 0.000 0.965 157 N CB 1.088 39.583 38.487 0.012 0.000 1.195 157 N HN 0.172 nan 8.380 nan 0.000 0.506 158 T N -0.393 114.178 114.554 0.028 0.000 2.847 158 T HA 0.088 4.438 4.350 0.001 0.000 0.279 158 T C 1.315 176.046 174.700 0.053 0.000 0.984 158 T CA -0.531 61.590 62.100 0.036 0.000 0.988 158 T CB 1.083 69.971 68.868 0.034 0.000 1.040 158 T HN 0.569 nan 8.240 nan 0.000 0.528 159 E N 0.476 120.709 120.200 0.054 0.000 2.110 159 E HA -0.179 4.171 4.350 0.001 0.000 0.193 159 E C 1.703 178.350 176.600 0.079 0.000 0.988 159 E CA 1.339 57.780 56.400 0.068 0.000 0.804 159 E CB 0.091 29.825 29.700 0.056 0.000 0.745 159 E HN 0.683 nan 8.360 nan 0.000 0.458 160 E N 0.361 120.600 120.200 0.065 0.000 2.051 160 E HA -0.195 4.155 4.350 0.001 0.000 0.192 160 E C 1.871 178.522 176.600 0.085 0.000 0.991 160 E CA 1.367 57.808 56.400 0.068 0.000 0.799 160 E CB -0.063 29.667 29.700 0.051 0.000 0.748 160 E HN 0.295 nan 8.360 nan 0.000 0.449 161 D N 0.024 120.469 120.400 0.075 0.000 2.117 161 D HA -0.136 4.505 4.640 0.001 0.000 0.197 161 D C 2.264 178.643 176.300 0.131 0.000 0.987 161 D CA 2.006 56.054 54.000 0.080 0.000 0.829 161 D CB -0.549 40.274 40.800 0.039 0.000 0.961 161 D HN 0.289 nan 8.370 nan 0.000 0.460 162 T N -1.065 113.570 114.554 0.135 0.000 2.701 162 T HA -0.131 4.220 4.350 0.001 0.000 0.263 162 T C 1.904 176.753 174.700 0.248 0.000 1.040 162 T CA 1.249 63.467 62.100 0.196 0.000 1.147 162 T CB -0.230 68.737 68.868 0.164 0.000 0.865 162 T HN 0.041 nan 8.240 nan 0.000 0.426 163 K N 0.567 121.096 120.400 0.215 0.000 2.032 163 K HA -0.100 4.220 4.320 0.001 0.000 0.209 163 K C 2.537 179.263 176.600 0.210 0.000 1.048 163 K CA 1.680 58.113 56.287 0.244 0.000 0.927 163 K CB -0.368 32.235 32.500 0.173 0.000 0.712 163 K HN 0.425 nan 8.250 nan 0.000 0.441 164 M N -0.022 119.681 119.600 0.170 0.000 2.080 164 M HA -0.192 4.288 4.480 0.001 0.000 0.260 164 M C 1.956 178.353 176.300 0.161 0.000 1.068 164 M CA 1.684 57.071 55.300 0.145 0.000 1.109 164 M CB -0.232 32.443 32.600 0.125 0.000 1.342 164 M HN 0.243 nan 8.290 nan 0.000 0.405 165 F N 0.332 120.308 119.950 0.043 0.000 2.051 165 F HA -0.167 4.360 4.527 0.001 0.000 0.296 165 F C 1.839 177.637 175.800 -0.004 0.000 1.122 165 F CA 1.934 59.941 58.000 0.011 0.000 1.201 165 F CB -0.820 38.173 39.000 -0.010 0.000 0.978 165 F HN -0.054 nan 8.300 nan 0.000 0.472 166 V N 0.712 120.494 119.914 -0.220 0.000 2.407 166 V HA -0.281 3.840 4.120 0.001 0.000 0.248 166 V C 2.156 178.083 176.094 -0.279 0.000 1.055 166 V CA 2.077 64.112 62.300 -0.442 0.000 1.049 166 V CB -0.877 30.674 31.823 -0.454 0.000 0.662 166 V HN 0.292 nan 8.190 nan 0.000 0.455 167 D N 0.316 120.722 120.400 0.009 0.000 2.133 167 D HA -0.155 4.486 4.640 0.001 0.000 0.195 167 D C 2.299 178.608 176.300 0.014 0.000 0.997 167 D CA 2.043 56.114 54.000 0.117 0.000 0.840 167 D CB -0.368 40.522 40.800 0.151 0.000 0.947 167 D HN 0.436 nan 8.370 nan 0.000 0.452 168 T N 0.412 114.936 114.554 -0.050 0.000 2.737 168 T HA -0.079 4.272 4.350 0.001 0.000 0.265 168 T C 2.294 176.954 174.700 -0.066 0.000 1.038 168 T CA 0.753 62.830 62.100 -0.039 0.000 1.144 168 T CB -0.359 68.492 68.868 -0.028 0.000 0.866 168 T HN -0.030 nan 8.240 nan 0.000 0.434 169 V N 2.392 122.182 119.914 -0.207 0.000 2.287 169 V HA -0.186 3.935 4.120 0.001 0.000 0.248 169 V C 2.878 178.945 176.094 -0.045 0.000 1.053 169 V CA 1.954 64.156 62.300 -0.163 0.000 1.027 169 V CB -1.045 30.538 31.823 -0.401 0.000 0.646 169 V HN 0.531 nan 8.190 nan 0.000 0.447 170 V N -0.735 119.145 119.914 -0.056 0.000 2.343 170 V HA -0.225 3.895 4.120 0.001 0.000 0.247 170 V C 2.415 178.568 176.094 0.098 0.000 1.051 170 V CA 2.421 64.755 62.300 0.056 0.000 1.036 170 V CB -0.900 30.991 31.823 0.113 0.000 0.654 170 V HN 0.469 nan 8.190 nan 0.000 0.451 171 K N 0.854 121.302 120.400 0.080 0.000 2.057 171 K HA -0.014 4.307 4.320 0.001 0.000 0.207 171 K C 1.986 178.642 176.600 0.093 0.000 1.049 171 K CA 1.829 58.167 56.287 0.085 0.000 0.931 171 K CB -0.792 31.748 32.500 0.067 0.000 0.714 171 K HN 0.586 nan 8.250 nan 0.000 0.440 172 L N 0.674 121.955 121.223 0.096 0.000 2.046 172 L HA -0.223 4.118 4.340 0.001 0.000 0.208 172 L C 1.939 178.931 176.870 0.203 0.000 1.077 172 L CA 1.356 56.283 54.840 0.144 0.000 0.747 172 L CB -0.600 41.540 42.059 0.134 0.000 0.896 172 L HN 0.274 nan 8.230 nan 0.000 0.432 173 N N 0.087 118.889 118.700 0.170 0.000 2.166 173 N HA -0.138 4.602 4.740 0.001 0.000 0.186 173 N C 1.908 177.507 175.510 0.149 0.000 1.019 173 N CA 1.190 54.307 53.050 0.112 0.000 0.856 173 N CB -0.340 38.204 38.487 0.095 0.000 0.993 173 N HN 0.290 nan 8.380 nan 0.000 0.426 174 L N 0.882 122.195 121.223 0.150 0.000 2.141 174 L HA -0.134 4.206 4.340 0.001 0.000 0.209 174 L C 2.261 179.191 176.870 0.099 0.000 1.094 174 L CA 0.997 55.917 54.840 0.133 0.000 0.763 174 L CB -0.352 41.777 42.059 0.116 0.000 0.908 174 L HN 0.190 nan 8.230 nan 0.000 0.437 175 Q N -0.060 119.798 119.800 0.097 0.000 2.119 175 Q HA -0.224 4.116 4.340 0.001 0.000 0.201 175 Q C 2.226 178.273 176.000 0.078 0.000 0.972 175 Q CA 1.291 57.144 55.803 0.083 0.000 0.847 175 Q CB -0.021 28.770 28.738 0.088 0.000 0.903 175 Q HN 0.364 nan 8.270 nan 0.000 0.433 176 K N 0.717 121.161 120.400 0.075 0.000 2.057 176 K HA -0.185 4.135 4.320 0.001 0.000 0.207 176 K C 2.080 178.706 176.600 0.042 0.000 1.049 176 K CA 0.854 57.147 56.287 0.010 0.000 0.931 176 K CB -0.119 32.259 32.500 -0.203 0.000 0.714 176 K HN 0.096 nan 8.250 nan 0.000 0.440 177 L N 0.900 122.180 121.223 0.095 0.000 2.043 177 L HA -0.118 4.222 4.340 0.001 0.000 0.212 177 L C 2.097 178.990 176.870 0.038 0.000 1.075 177 L CA 2.452 57.341 54.840 0.080 0.000 0.752 177 L CB -1.072 41.020 42.059 0.055 0.000 0.891 177 L HN 0.285 nan 8.230 nan 0.000 0.432 178 G N -1.131 107.697 108.800 0.045 0.000 2.418 178 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 178 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 178 G C 1.516 176.441 174.900 0.041 0.000 1.158 178 G CA 1.120 46.244 45.100 0.040 0.000 0.771 178 G HN 0.359 nan 8.290 nan 0.000 0.545 179 V N 1.574 121.513 119.914 0.041 0.000 2.343 179 V HA -0.139 3.981 4.120 0.001 0.000 0.247 179 V C 3.325 179.434 176.094 0.025 0.000 1.051 179 V CA 2.042 64.363 62.300 0.036 0.000 1.036 179 V CB -0.918 30.925 31.823 0.034 0.000 0.654 179 V HN 0.480 nan 8.190 nan 0.000 0.451 180 A N -0.025 122.808 122.820 0.022 0.000 1.902 180 A HA -0.077 4.243 4.320 0.001 0.000 0.217 180 A C 2.374 179.959 177.584 0.001 0.000 1.181 180 A CA 2.026 54.069 52.037 0.011 0.000 0.623 180 A CB -0.696 18.319 19.000 0.024 0.000 0.818 180 A HN 0.576 nan 8.150 nan 0.000 0.443 181 A N -1.919 120.907 122.820 0.009 0.000 2.014 181 A HA -0.004 4.316 4.320 0.001 0.000 0.218 181 A C 2.245 179.842 177.584 0.022 0.000 1.163 181 A CA 2.089 54.132 52.037 0.010 0.000 0.652 181 A CB -0.760 18.251 19.000 0.018 0.000 0.808 181 A HN 0.439 nan 8.150 nan 0.000 0.449 182 T N -1.446 113.128 114.554 0.032 0.000 3.065 182 T HA 0.082 4.433 4.350 0.001 0.000 0.252 182 T C 1.335 176.051 174.700 0.027 0.000 1.099 182 T CA 1.673 63.799 62.100 0.044 0.000 1.063 182 T CB -0.181 68.727 68.868 0.067 0.000 0.948 182 T HN 0.689 nan 8.240 nan 0.000 0.506 183 S N -1.106 114.601 115.700 0.012 0.000 2.700 183 S HA 0.618 5.089 4.470 0.001 0.000 0.272 183 S C 0.314 174.906 174.600 -0.013 0.000 1.052 183 S CA -0.010 58.192 58.200 0.004 0.000 1.317 183 S CB 0.198 63.405 63.200 0.012 0.000 1.212 183 S HN 0.408 nan 8.310 nan 0.000 0.675 184 A N 2.391 125.195 122.820 -0.026 0.000 2.311 184 A HA 0.872 5.193 4.320 0.001 0.000 0.334 184 A C -2.812 174.708 177.584 -0.108 0.000 1.139 184 A CA -1.759 50.247 52.037 -0.052 0.000 0.830 184 A CB -0.225 18.751 19.000 -0.039 0.000 1.234 184 A HN 0.283 nan 8.150 nan 0.000 0.483 185 P HA 0.210 nan 4.420 nan 0.000 0.269 185 P C -0.258 176.812 177.300 -0.383 0.000 1.209 185 P CA 0.209 63.143 63.100 -0.277 0.000 0.776 185 P CB 0.271 31.762 31.700 -0.348 0.000 0.876 186 M N 2.067 121.516 119.600 -0.252 0.000 2.240 186 M HA 0.084 4.565 4.480 0.001 0.000 0.333 186 M C 0.446 176.599 176.300 -0.245 0.000 1.110 186 M CA 0.579 55.770 55.300 -0.182 0.000 1.173 186 M CB 0.256 32.808 32.600 -0.080 0.000 1.458 186 M HN 0.326 nan 8.290 nan 0.000 0.458 187 H N 1.741 120.801 119.070 -0.017 0.000 2.530 187 H HA 0.359 4.915 4.556 0.001 0.000 0.246 187 H C -1.265 174.050 175.328 -0.021 0.000 1.346 187 H CA -0.595 55.443 56.048 -0.017 0.000 1.424 187 H CB 0.016 29.768 29.762 -0.018 0.000 1.445 187 H HN 0.640 nan 8.280 nan 0.000 0.511 188 D N 0.000 120.464 120.400 0.107 0.000 6.856 188 D HA 0.000 4.640 4.640 0.001 0.000 0.175 188 D CA 0.000 54.033 54.000 0.055 0.000 0.868 188 D CB 0.000 40.817 40.800 0.028 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683