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 3kb3_1_A 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 0.000 174.611 174.600 0.018 0.000 1.055 13 S CA 0.000 58.218 58.200 0.029 0.000 1.107 13 S CB 0.000 63.211 63.200 0.019 0.000 0.593 14 E N 1.539 121.672 120.200 -0.112 0.000 2.001 14 E HA -0.183 1.752 4.350 -4.025 0.000 0.195 14 E C 1.616 178.166 176.600 -0.084 0.000 1.002 14 E CA 1.200 57.402 56.400 -0.329 0.000 0.819 14 E CB -0.232 29.205 29.700 -0.439 0.000 0.769 14 E HN 0.642 nan 8.360 nan 0.000 0.454 15 Q N 0.615 120.384 119.800 -0.053 0.000 2.152 15 Q HA -0.223 1.702 4.340 -4.025 0.000 0.206 15 Q C 1.802 177.827 176.000 0.041 0.000 0.985 15 Q CA 1.741 57.545 55.803 0.002 0.000 0.863 15 Q CB -0.001 28.732 28.738 -0.008 0.000 0.904 15 Q HN 0.208 nan 8.270 nan 0.000 0.422 16 K N -1.068 119.359 120.400 0.044 0.000 2.366 16 K HA 0.002 1.907 4.320 -4.025 0.000 0.198 16 K C 1.898 178.548 176.600 0.084 0.000 1.044 16 K CA 1.190 57.509 56.287 0.053 0.000 0.973 16 K CB 0.218 32.743 32.500 0.040 0.000 0.767 16 K HN 0.126 nan 8.250 nan 0.000 0.475 17 T N 1.347 115.984 114.554 0.139 0.000 2.978 17 T HA 0.068 2.004 4.350 -4.025 0.000 0.262 17 T C 1.708 176.517 174.700 0.181 0.000 1.063 17 T CA 0.590 62.799 62.100 0.181 0.000 1.140 17 T CB 0.067 69.131 68.868 0.327 0.000 0.886 17 T HN 0.083 nan 8.240 nan 0.000 0.470 18 L N 0.671 122.013 121.223 0.199 0.000 2.240 18 L HA 0.064 1.990 4.340 -4.025 0.000 0.211 18 L C 2.612 179.552 176.870 0.117 0.000 1.106 18 L CA 0.900 55.844 54.840 0.175 0.000 0.793 18 L CB -0.482 41.675 42.059 0.163 0.000 0.927 18 L HN 0.277 nan 8.230 nan 0.000 0.446 19 E N 0.433 120.683 120.200 0.082 0.000 2.086 19 E HA -0.242 1.693 4.350 -4.025 0.000 0.200 19 E C -0.546 176.082 176.600 0.046 0.000 1.012 19 E CA 1.654 58.086 56.400 0.054 0.000 0.812 19 E CB -0.907 28.814 29.700 0.034 0.000 0.743 19 E HN 0.449 nan 8.360 nan 0.000 0.453 20 P HA -0.117 nan 4.420 nan 0.000 0.216 20 P C 1.572 178.885 177.300 0.022 0.000 1.153 20 P CA 0.929 64.036 63.100 0.011 0.000 0.848 20 P CB 0.023 31.732 31.700 0.015 0.000 0.787 21 V N -0.177 119.805 119.914 0.114 0.000 2.332 21 V HA -0.246 1.459 4.120 -4.025 0.000 0.248 21 V C 2.406 178.673 176.094 0.288 0.000 1.055 21 V CA 1.681 64.129 62.300 0.246 0.000 1.038 21 V CB -1.137 30.859 31.823 0.289 0.000 0.651 21 V HN 0.047 nan 8.190 nan 0.000 0.450 22 I N -0.286 120.417 120.570 0.221 0.000 2.179 22 I HA -0.268 1.487 4.170 -4.025 0.000 0.242 22 I C 2.601 178.777 176.117 0.098 0.000 1.088 22 I CA 1.878 63.310 61.300 0.220 0.000 1.357 22 I CB -0.381 37.681 38.000 0.103 0.000 1.051 22 I HN 0.254 nan 8.210 nan 0.000 0.409 23 K N 0.380 120.786 120.400 0.011 0.000 2.097 23 K HA -0.158 1.747 4.320 -4.025 0.000 0.206 23 K C 2.002 178.504 176.600 -0.164 0.000 1.049 23 K CA 1.860 58.109 56.287 -0.065 0.000 0.933 23 K CB 0.007 32.469 32.500 -0.064 0.000 0.717 23 K HN 0.273 nan 8.250 nan 0.000 0.442 24 T N -0.661 113.741 114.554 -0.253 0.000 2.770 24 T HA -0.080 1.855 4.350 -4.025 0.000 0.263 24 T C 1.242 175.544 174.700 -0.664 0.000 1.039 24 T CA 1.320 63.087 62.100 -0.554 0.000 1.142 24 T CB -0.213 68.107 68.868 -0.913 0.000 0.868 24 T HN 0.299 nan 8.240 nan 0.000 0.435 25 Y N -0.586 119.565 120.300 -0.248 0.000 2.483 25 Y HA 0.261 2.396 4.550 -4.025 0.000 0.258 25 Y C 1.398 176.964 175.900 -0.557 0.000 1.083 25 Y CA -0.057 57.778 58.100 -0.440 0.000 1.283 25 Y CB 0.484 38.633 38.460 -0.517 0.000 1.178 25 Y HN 0.259 nan 8.280 nan 0.000 0.515 26 H N 0.840 119.899 119.070 -0.018 0.000 2.507 26 H HA 0.367 2.509 4.556 -4.024 0.000 0.271 26 H C -0.581 174.687 175.328 -0.099 0.000 1.224 26 H CA -0.033 55.989 56.048 -0.043 0.000 1.000 26 H CB 0.074 29.862 29.762 0.043 0.000 1.663 26 H HN 0.350 nan 8.280 nan 0.000 0.548 27 Q N 0.497 120.202 119.800 -0.158 0.000 2.337 27 Q HA 0.483 2.408 4.340 -4.025 0.000 0.266 27 Q C -1.026 174.803 176.000 -0.286 0.000 1.023 27 Q CA -0.558 55.163 55.803 -0.136 0.000 0.829 27 Q CB 2.461 31.130 28.738 -0.116 0.000 1.306 27 Q HN 0.185 nan 8.270 nan 0.000 0.449 28 F N 0.212 120.134 119.950 -0.046 0.000 2.611 28 F HA 0.303 2.414 4.527 -4.026 0.000 0.324 28 F C 0.117 175.889 175.800 -0.047 0.000 1.061 28 F CA -0.938 57.029 58.000 -0.054 0.000 0.954 28 F CB 1.753 40.716 39.000 -0.063 0.000 1.301 28 F HN 0.383 nan 8.300 nan 0.000 0.482 29 E N 3.360 123.677 120.200 0.195 0.000 2.351 29 E HA 0.123 2.059 4.350 -4.025 0.000 0.266 29 E C -2.233 174.408 176.600 0.069 0.000 1.031 29 E CA -1.644 54.809 56.400 0.088 0.000 0.911 29 E CB -0.007 29.736 29.700 0.073 0.000 0.986 29 E HN 0.116 nan 8.360 nan 0.000 0.446 30 P HA 0.024 nan 4.420 nan 0.000 0.271 30 P C -0.959 176.352 177.300 0.018 0.000 1.220 30 P CA 0.151 63.266 63.100 0.026 0.000 0.768 30 P CB 0.642 32.351 31.700 0.015 0.000 0.848 31 D N 2.346 122.754 120.400 0.013 0.000 2.685 31 D HA 0.142 2.367 4.640 -4.025 0.000 0.236 31 D C -2.828 173.476 176.300 0.006 0.000 1.233 31 D CA -1.628 52.377 54.000 0.009 0.000 0.760 31 D CB 0.515 41.321 40.800 0.010 0.000 1.410 31 D HN -0.000 nan 8.370 nan 0.000 0.439 32 P HA 0.023 nan 4.420 nan 0.000 0.229 32 P C 1.250 178.555 177.300 0.009 0.000 1.160 32 P CA 1.284 64.388 63.100 0.008 0.000 0.777 32 P CB 0.094 31.799 31.700 0.007 0.000 0.814 33 T N -4.500 110.058 114.554 0.007 0.000 3.113 33 T HA 0.047 1.982 4.350 -4.025 0.000 0.256 33 T C 0.767 175.473 174.700 0.010 0.000 1.131 33 T CA 0.426 62.531 62.100 0.009 0.000 1.074 33 T CB -0.957 67.915 68.868 0.007 0.000 0.944 33 T HN 0.182 nan 8.240 nan 0.000 0.516 34 T N -1.080 113.477 114.554 0.005 0.000 2.924 34 T HA 0.596 2.531 4.350 -4.025 0.000 0.291 34 T C -0.687 174.020 174.700 0.012 0.000 1.045 34 T CA -1.042 61.059 62.100 0.001 0.000 1.015 34 T CB 1.490 70.337 68.868 -0.036 0.000 1.103 34 T HN 0.263 nan 8.240 nan 0.000 0.496 35 C N 3.310 122.633 119.300 0.037 0.000 2.351 35 C HA 0.895 2.940 4.460 -4.025 0.000 0.326 35 C C 0.254 175.244 174.990 -0.001 0.000 1.272 35 C CA 0.126 59.181 59.018 0.062 0.000 1.650 35 C CB -0.268 27.565 27.740 0.155 0.000 2.257 35 C HN 1.244 nan 8.230 nan 0.000 0.505 36 T N 2.467 116.952 114.554 -0.114 0.000 2.900 36 T HA 0.808 2.743 4.350 -4.025 0.000 0.295 36 T C -0.628 173.830 174.700 -0.402 0.000 1.044 36 T CA -0.480 61.437 62.100 -0.306 0.000 0.995 36 T CB 1.706 70.487 68.868 -0.145 0.000 1.072 36 T HN 1.054 nan 8.240 nan 0.000 0.473 37 S N 1.226 116.521 115.700 -0.675 0.000 2.595 37 S HA 0.637 2.692 4.470 -4.025 0.000 0.270 37 S C -2.206 172.193 174.600 -0.335 0.000 1.145 37 S CA -0.940 56.989 58.200 -0.452 0.000 0.825 37 S CB 1.499 64.455 63.200 -0.407 0.000 1.107 37 S HN 0.978 nan 8.310 nan 0.000 0.461 38 L N 3.921 125.069 121.223 -0.126 0.000 2.404 38 L HA 0.633 2.558 4.340 -4.025 0.000 0.272 38 L C -1.476 175.393 176.870 -0.001 0.000 0.980 38 L CA -0.667 54.142 54.840 -0.052 0.000 0.836 38 L CB 1.046 43.071 42.059 -0.058 0.000 1.238 38 L HN 0.706 nan 8.230 nan 0.000 0.408 39 I N 3.334 123.934 120.570 0.050 0.000 2.460 39 I HA 0.380 2.136 4.170 -4.025 0.000 0.298 39 I C -0.149 175.990 176.117 0.036 0.000 0.989 39 I CA -0.455 60.885 61.300 0.067 0.000 1.173 39 I CB 2.194 40.270 38.000 0.126 0.000 1.338 39 I HN 0.491 nan 8.210 nan 0.000 0.456 40 T N 4.662 119.232 114.554 0.027 0.000 2.807 40 T HA 0.425 2.361 4.350 -4.025 0.000 0.279 40 T C -0.669 174.046 174.700 0.026 0.000 0.993 40 T CA -0.574 61.537 62.100 0.018 0.000 0.970 40 T CB 1.644 70.515 68.868 0.005 0.000 0.950 40 T HN 0.435 nan 8.240 nan 0.000 0.441 41 Q N 2.208 122.028 119.800 0.032 0.000 2.304 41 Q HA 0.444 2.370 4.340 -4.025 0.000 0.270 41 Q C -1.009 175.002 176.000 0.018 0.000 1.035 41 Q CA -0.674 55.141 55.803 0.020 0.000 0.781 41 Q CB 1.398 30.149 28.738 0.023 0.000 1.261 41 Q HN 0.535 nan 8.270 nan 0.000 0.444 42 R N 4.197 124.685 120.500 -0.020 0.000 2.297 42 R HA 0.603 2.528 4.340 -4.025 0.000 0.308 42 R C -0.872 175.345 176.300 -0.138 0.000 1.029 42 R CA -0.308 55.764 56.100 -0.047 0.000 0.929 42 R CB 0.604 30.826 30.300 -0.130 0.000 1.046 42 R HN 0.751 nan 8.270 nan 0.000 0.461 43 I N 3.681 124.192 120.570 -0.098 0.000 2.498 43 I HA 0.205 1.960 4.170 -4.025 0.000 0.290 43 I C -0.250 175.804 176.117 -0.105 0.000 1.032 43 I CA -0.925 60.309 61.300 -0.110 0.000 1.073 43 I CB 2.032 40.028 38.000 -0.005 0.000 1.251 43 I HN 0.538 nan 8.210 nan 0.000 0.426 44 H N 5.857 124.985 119.070 0.097 0.000 2.855 44 H HA 0.642 2.711 4.556 -4.145 0.000 0.238 44 H C -0.282 175.103 175.328 0.096 0.000 1.847 44 H CA -0.121 55.992 56.048 0.110 0.000 1.368 44 H CB 0.102 29.897 29.762 0.055 0.000 1.758 44 H HN 0.682 nan 8.280 nan 0.000 0.546 45 A N 2.814 125.741 122.820 0.179 0.000 2.608 45 A HA 0.519 2.424 4.320 -4.025 0.000 0.292 45 A C -2.989 174.658 177.584 0.104 0.000 1.066 45 A CA -1.564 50.545 52.037 0.121 0.000 0.676 45 A CB 1.524 20.573 19.000 0.083 0.000 1.277 45 A HN 0.095 nan 8.150 nan 0.000 0.413 46 P HA 0.396 nan 4.420 nan 0.000 0.274 46 P C 0.911 178.236 177.300 0.041 0.000 1.231 46 P CA 0.476 63.604 63.100 0.047 0.000 0.790 46 P CB 1.016 32.738 31.700 0.037 0.000 0.951 47 A N 2.049 124.876 122.820 0.012 0.000 2.024 47 A HA -0.180 1.725 4.320 -4.025 0.000 0.220 47 A C 2.025 179.656 177.584 0.079 0.000 1.164 47 A CA 2.212 54.264 52.037 0.024 0.000 0.643 47 A CB -1.717 17.255 19.000 -0.047 0.000 0.806 47 A HN 0.615 nan 8.150 nan 0.000 0.451 48 S N -0.847 114.887 115.700 0.056 0.000 2.474 48 S HA -0.027 2.028 4.470 -4.025 0.000 0.235 48 S C 1.468 176.125 174.600 0.095 0.000 0.997 48 S CA 1.257 59.509 58.200 0.087 0.000 0.949 48 S CB -0.328 62.899 63.200 0.046 0.000 0.766 48 S HN 0.258 nan 8.310 nan 0.000 0.517 49 V N 0.732 120.691 119.914 0.076 0.000 2.795 49 V HA 0.065 1.770 4.120 -4.025 0.000 0.243 49 V C 2.501 178.627 176.094 0.054 0.000 1.069 49 V CA 0.810 63.145 62.300 0.059 0.000 1.089 49 V CB -0.250 31.602 31.823 0.048 0.000 0.756 49 V HN 0.412 nan 8.190 nan 0.000 0.471 50 V N -0.057 119.898 119.914 0.068 0.000 2.307 50 V HA -0.265 1.440 4.120 -4.025 0.000 0.245 50 V C 2.149 178.294 176.094 0.085 0.000 1.045 50 V CA 2.337 64.665 62.300 0.048 0.000 1.024 50 V CB -0.767 31.090 31.823 0.056 0.000 0.651 50 V HN 0.790 nan 8.190 nan 0.000 0.449 51 W N 2.529 123.803 121.300 -0.043 0.000 2.338 51 W HA -0.138 2.104 4.660 -4.030 0.000 0.304 51 W C -0.674 175.829 176.519 -0.026 0.000 1.212 51 W CA 1.827 59.150 57.345 -0.037 0.000 1.264 51 W CB -1.316 28.121 29.460 -0.039 0.000 1.142 51 W HN 0.337 nan 8.180 nan 0.000 0.512 52 P HA -0.164 nan 4.420 nan 0.000 0.222 52 P C 1.827 178.972 177.300 -0.258 0.000 1.147 52 P CA 1.116 64.026 63.100 -0.317 0.000 0.790 52 P CB -0.297 31.330 31.700 -0.121 0.000 0.780 53 L N -0.719 120.408 121.223 -0.161 0.000 2.056 53 L HA -0.073 1.852 4.340 -4.025 0.000 0.207 53 L C 2.465 179.283 176.870 -0.086 0.000 1.078 53 L CA 1.505 56.287 54.840 -0.097 0.000 0.749 53 L CB -1.472 40.502 42.059 -0.143 0.000 0.901 53 L HN -0.066 nan 8.230 nan 0.000 0.433 54 I N -1.281 119.173 120.570 -0.194 0.000 2.500 54 I HA -0.211 1.544 4.170 -4.025 0.000 0.252 54 I C 2.469 178.448 176.117 -0.230 0.000 1.142 54 I CA 0.492 61.733 61.300 -0.098 0.000 1.451 54 I CB -0.105 37.858 38.000 -0.063 0.000 1.093 54 I HN 0.171 nan 8.210 nan 0.000 0.430 55 R N 1.598 121.744 120.500 -0.590 0.000 2.200 55 R HA -0.030 1.895 4.340 -4.025 0.000 0.208 55 R C 1.229 177.354 176.300 -0.292 0.000 1.033 55 R CA 0.543 56.238 56.100 -0.675 0.000 1.000 55 R CB -0.249 29.337 30.300 -1.189 0.000 0.906 55 R HN -0.011 nan 8.270 nan 0.000 0.462 56 R N 0.761 121.127 120.500 -0.225 0.000 2.612 56 R HA 0.039 1.965 4.340 -4.025 0.000 0.273 56 R C 0.231 176.506 176.300 -0.042 0.000 1.376 56 R CA -0.060 55.948 56.100 -0.153 0.000 1.171 56 R CB -1.062 29.106 30.300 -0.220 0.000 1.151 56 R HN 0.166 nan 8.270 nan 0.000 0.560 57 F N 2.244 122.100 119.950 -0.157 0.000 2.216 57 F HA -0.161 1.950 4.527 -4.027 0.000 0.300 57 F C 1.515 177.240 175.800 -0.125 0.000 1.085 57 F CA 2.000 59.919 58.000 -0.136 0.000 1.326 57 F CB 0.209 39.145 39.000 -0.107 0.000 1.027 57 F HN 0.663 nan 8.300 nan 0.000 0.497 58 D N -1.248 119.111 120.400 -0.068 0.000 2.363 58 D HA -0.138 2.087 4.640 -4.025 0.000 0.226 58 D C 0.489 176.706 176.300 -0.139 0.000 1.020 58 D CA 0.479 54.402 54.000 -0.129 0.000 0.892 58 D CB -1.103 39.676 40.800 -0.034 0.000 0.900 58 D HN 0.444 nan 8.370 nan 0.000 0.531 59 N N 0.319 118.943 118.700 -0.127 0.000 2.642 59 N HA 0.122 2.447 4.740 -4.025 0.000 0.308 59 N C -1.939 173.508 175.510 -0.106 0.000 1.914 59 N CA -1.230 51.779 53.050 -0.068 0.000 0.893 59 N CB 1.051 39.569 38.487 0.052 0.000 1.322 59 N HN -0.060 nan 8.380 nan 0.000 0.490 60 P HA -0.109 nan 4.420 nan 0.000 0.229 60 P C 1.080 178.145 177.300 -0.393 0.000 1.160 60 P CA 0.864 63.729 63.100 -0.391 0.000 0.777 60 P CB 0.190 31.594 31.700 -0.493 0.000 0.814 61 E N 0.467 120.541 120.200 -0.210 0.000 2.409 61 E HA -0.156 1.780 4.350 -4.025 0.000 0.198 61 E C 1.761 178.350 176.600 -0.018 0.000 1.024 61 E CA 0.475 56.801 56.400 -0.124 0.000 0.861 61 E CB -0.561 29.088 29.700 -0.084 0.000 0.788 61 E HN 0.169 nan 8.360 nan 0.000 0.521 62 R N 0.297 120.804 120.500 0.012 0.000 2.120 62 R HA -0.137 1.788 4.340 -4.025 0.000 0.234 62 R C 1.565 177.997 176.300 0.220 0.000 1.123 62 R CA 1.775 57.950 56.100 0.124 0.000 0.975 62 R CB -0.186 30.212 30.300 0.164 0.000 0.866 62 R HN 0.533 nan 8.270 nan 0.000 0.446 63 Y N -2.268 118.035 120.300 0.005 0.000 2.448 63 Y HA 0.413 2.553 4.550 -4.016 0.000 0.257 63 Y C -0.233 175.517 175.900 -0.251 0.000 1.089 63 Y CA -0.730 57.300 58.100 -0.117 0.000 1.245 63 Y CB 0.215 38.623 38.460 -0.088 0.000 1.282 63 Y HN -0.332 nan 8.280 nan 0.000 0.529 64 K N 2.312 122.411 120.400 -0.502 0.000 2.206 64 K HA 0.205 2.110 4.320 -4.025 0.000 0.268 64 K C -0.678 175.852 176.600 -0.117 0.000 1.111 64 K CA -0.190 55.875 56.287 -0.369 0.000 0.955 64 K CB -0.123 32.109 32.500 -0.447 0.000 1.406 64 K HN 0.577 nan 8.250 nan 0.000 0.427 65 H N 0.844 119.759 119.070 -0.258 0.000 2.543 65 H HA 0.033 2.176 4.556 -4.023 0.000 0.269 65 H C 0.476 175.578 175.328 -0.377 0.000 1.005 65 H CA 0.113 55.980 56.048 -0.300 0.000 1.146 65 H CB 0.079 29.647 29.762 -0.322 0.000 1.353 65 H HN 0.485 nan 8.280 nan 0.000 0.595 66 F N 0.180 120.137 119.950 0.011 0.000 2.727 66 F HA 0.090 2.202 4.527 -4.025 0.000 0.302 66 F C 0.614 176.383 175.800 -0.051 0.000 1.097 66 F CA -0.273 57.711 58.000 -0.026 0.000 1.330 66 F CB 0.845 39.811 39.000 -0.058 0.000 1.084 66 F HN -0.108 nan 8.300 nan 0.000 0.578 67 V N 1.365 121.315 119.914 0.060 0.000 2.432 67 V HA 0.077 1.782 4.120 -4.025 0.000 0.275 67 V C 0.957 177.038 176.094 -0.022 0.000 1.043 67 V CA -0.319 61.975 62.300 -0.010 0.000 0.925 67 V CB 1.551 33.322 31.823 -0.087 0.000 0.985 67 V HN 0.167 nan 8.190 nan 0.000 0.466 68 K N 5.291 125.680 120.400 -0.019 0.000 2.141 68 K HA 0.182 2.087 4.320 -4.025 0.000 0.202 68 K C 0.729 177.305 176.600 -0.039 0.000 1.045 68 K CA 0.411 56.684 56.287 -0.025 0.000 0.971 68 K CB 0.383 32.876 32.500 -0.010 0.000 0.795 68 K HN 0.777 nan 8.250 nan 0.000 0.459 69 R N -0.994 119.479 120.500 -0.045 0.000 2.680 69 R HA 0.460 2.385 4.340 -4.025 0.000 0.269 69 R C -1.911 174.346 176.300 -0.072 0.000 1.026 69 R CA -1.070 54.998 56.100 -0.053 0.000 0.889 69 R CB 1.441 31.718 30.300 -0.040 0.000 1.241 69 R HN 0.088 nan 8.270 nan 0.000 0.463 70 C N 1.759 121.009 119.300 -0.083 0.000 2.783 70 C HA 0.872 2.917 4.460 -4.025 0.000 0.312 70 C C -1.504 173.433 174.990 -0.087 0.000 1.182 70 C CA -0.452 58.500 59.018 -0.111 0.000 1.432 70 C CB 1.750 29.388 27.740 -0.170 0.000 1.933 70 C HN 1.093 nan 8.230 nan 0.000 0.473 71 R N 3.696 124.148 120.500 -0.080 0.000 2.668 71 R HA 0.769 2.695 4.340 -4.025 0.000 0.272 71 R C -2.051 174.224 176.300 -0.040 0.000 1.019 71 R CA -0.712 55.359 56.100 -0.050 0.000 0.894 71 R CB 0.413 30.697 30.300 -0.028 0.000 1.228 71 R HN 0.412 nan 8.270 nan 0.000 0.460 72 L N 3.715 124.930 121.223 -0.014 0.000 2.410 72 L HA 0.268 2.193 4.340 -4.025 0.000 0.273 72 L C 1.019 177.906 176.870 0.028 0.000 1.144 72 L CA -0.036 54.818 54.840 0.024 0.000 0.863 72 L CB 0.851 42.937 42.059 0.046 0.000 1.140 72 L HN 0.923 nan 8.230 nan 0.000 0.463 73 I N -1.000 119.595 120.570 0.042 0.000 3.941 73 I HA 0.307 2.063 4.170 -4.025 0.000 0.321 73 I C 0.608 176.753 176.117 0.046 0.000 1.284 73 I CA 0.129 61.452 61.300 0.038 0.000 1.226 73 I CB 0.530 38.552 38.000 0.037 0.000 1.045 73 I HN 0.491 nan 8.210 nan 0.000 0.420 74 S N 0.216 115.954 115.700 0.063 0.000 2.533 74 S HA 0.693 2.748 4.470 -4.025 0.000 0.271 74 S C -0.295 174.343 174.600 0.063 0.000 1.143 74 S CA 0.228 58.462 58.200 0.057 0.000 0.891 74 S CB 1.239 64.474 63.200 0.058 0.000 1.105 74 S HN 1.051 nan 8.310 nan 0.000 0.468 75 G N 3.034 111.861 108.800 0.045 0.000 2.710 75 G HA2 -0.067 1.478 3.960 -4.025 0.000 0.668 75 G HA3 -0.067 1.478 3.960 -4.025 0.000 0.668 75 G C -0.807 174.115 174.900 0.038 0.000 1.320 75 G CA 0.061 45.182 45.100 0.036 0.000 0.860 75 G HN 0.652 nan 8.290 nan 0.000 0.538 76 D N 0.547 120.963 120.400 0.027 0.000 2.563 76 D HA 0.427 2.652 4.640 -4.025 0.000 0.237 76 D C 1.517 177.830 176.300 0.022 0.000 1.282 76 D CA 1.334 55.349 54.000 0.025 0.000 0.816 76 D CB 0.480 41.288 40.800 0.012 0.000 1.066 76 D HN 1.848 nan 8.370 nan 0.000 0.501 77 G N 0.762 109.581 108.800 0.031 0.000 2.336 77 G HA2 -0.179 1.366 3.960 -4.025 0.000 0.194 77 G HA3 -0.179 1.366 3.960 -4.025 0.000 0.194 77 G C 0.108 174.981 174.900 -0.044 0.000 0.999 77 G CA -0.460 44.654 45.100 0.023 0.000 0.669 77 G HN 0.156 nan 8.290 nan 0.000 0.482 78 D N 0.219 120.585 120.400 -0.056 0.000 2.466 78 D HA 0.505 2.731 4.640 -4.025 0.000 0.262 78 D C 1.049 177.273 176.300 -0.127 0.000 1.177 78 D CA -0.380 53.571 54.000 -0.082 0.000 1.035 78 D CB 1.120 41.892 40.800 -0.047 0.000 1.105 78 D HN 0.096 nan 8.370 nan 0.000 0.551 79 V N 0.310 120.157 119.914 -0.111 0.000 2.720 79 V HA 0.268 1.973 4.120 -4.025 0.000 0.307 79 V C 1.586 177.637 176.094 -0.071 0.000 1.071 79 V CA 1.642 63.880 62.300 -0.103 0.000 1.199 79 V CB 0.317 32.113 31.823 -0.045 0.000 0.900 79 V HN 0.943 nan 8.190 nan 0.000 0.494 80 G N 3.541 112.296 108.800 -0.075 0.000 2.175 80 G HA2 -0.242 1.303 3.960 -4.025 0.000 0.244 80 G HA3 -0.242 1.303 3.960 -4.025 0.000 0.244 80 G C 0.365 175.252 174.900 -0.023 0.000 0.982 80 G CA 0.140 45.223 45.100 -0.028 0.000 0.641 80 G HN 0.781 nan 8.290 nan 0.000 0.527 81 S N -0.518 115.136 115.700 -0.076 0.000 2.572 81 S HA 0.523 2.579 4.470 -4.025 0.000 0.279 81 S C 0.317 174.988 174.600 0.119 0.000 1.341 81 S CA 0.189 58.394 58.200 0.008 0.000 1.043 81 S CB 2.014 65.225 63.200 0.019 0.000 0.887 81 S HN 0.884 nan 8.310 nan 0.000 0.516 82 V N 3.849 123.898 119.914 0.225 0.000 2.577 82 V HA 0.505 2.210 4.120 -4.025 0.000 0.303 82 V C -0.052 176.181 176.094 0.231 0.000 1.042 82 V CA -0.945 61.517 62.300 0.270 0.000 0.872 82 V CB 1.593 33.510 31.823 0.157 0.000 0.998 82 V HN 0.921 nan 8.190 nan 0.000 0.423 83 R N 2.072 122.684 120.500 0.188 0.000 2.664 83 R HA 0.844 2.769 4.340 -4.025 0.000 0.286 83 R C -0.902 175.376 176.300 -0.036 0.000 0.967 83 R CA -0.782 55.300 56.100 -0.030 0.000 0.933 83 R CB 2.378 32.483 30.300 -0.325 0.000 1.146 83 R HN 0.567 nan 8.270 nan 0.000 0.468 84 E N 2.273 122.446 120.200 -0.045 0.000 2.113 84 E HA 0.233 2.169 4.350 -4.025 0.000 0.273 84 E C -1.427 175.131 176.600 -0.070 0.000 0.924 84 E CA -0.799 55.582 56.400 -0.031 0.000 0.764 84 E CB 1.738 31.433 29.700 -0.008 0.000 1.104 84 E HN 0.472 nan 8.360 nan 0.000 0.406 85 V N 5.125 124.995 119.914 -0.074 0.000 2.370 85 V HA 0.361 2.067 4.120 -4.025 0.000 0.279 85 V C -0.170 175.896 176.094 -0.047 0.000 1.029 85 V CA -0.512 61.732 62.300 -0.093 0.000 0.870 85 V CB 1.682 33.423 31.823 -0.137 0.000 0.984 85 V HN 0.786 nan 8.190 nan 0.000 0.451 86 T N 4.933 119.462 114.554 -0.041 0.000 2.799 86 T HA 0.526 2.462 4.350 -4.025 0.000 0.286 86 T C -0.042 174.649 174.700 -0.014 0.000 0.973 86 T CA -0.336 61.753 62.100 -0.018 0.000 1.035 86 T CB 1.588 70.447 68.868 -0.015 0.000 0.932 86 T HN 0.326 nan 8.240 nan 0.000 0.469 87 V N 4.772 124.688 119.914 0.003 0.000 2.743 87 V HA 0.335 2.040 4.120 -4.025 0.000 0.301 87 V C 0.841 176.958 176.094 0.037 0.000 1.057 87 V CA -1.141 61.174 62.300 0.025 0.000 1.006 87 V CB 0.974 32.809 31.823 0.021 0.000 1.024 87 V HN 0.781 nan 8.190 nan 0.000 0.473 88 I N 1.985 122.597 120.570 0.070 0.000 2.938 88 I HA 0.261 2.016 4.170 -4.025 0.000 0.285 88 I C 0.695 176.850 176.117 0.062 0.000 1.182 88 I CA 0.117 61.456 61.300 0.066 0.000 1.388 88 I CB 0.211 38.265 38.000 0.089 0.000 1.390 88 I HN 0.801 nan 8.210 nan 0.000 0.600 89 S N 2.532 118.259 115.700 0.045 0.000 2.589 89 S HA 0.504 2.559 4.470 -4.025 0.000 0.265 89 S C 1.093 175.722 174.600 0.049 0.000 1.342 89 S CA 0.034 58.255 58.200 0.035 0.000 1.005 89 S CB 0.623 63.837 63.200 0.024 0.000 0.909 89 S HN 2.263 nan 8.310 nan 0.000 0.555 90 G N -0.084 108.736 108.800 0.035 0.000 2.157 90 G HA2 -0.162 1.383 3.960 -4.025 0.000 0.248 90 G HA3 -0.162 1.383 3.960 -4.025 0.000 0.248 90 G C -0.160 174.757 174.900 0.029 0.000 0.979 90 G CA 0.200 45.321 45.100 0.036 0.000 0.650 90 G HN 0.608 nan 8.290 nan 0.000 0.529 91 L N 0.675 121.909 121.223 0.018 0.000 2.332 91 L HA 0.514 2.439 4.340 -4.025 0.000 0.269 91 L C -1.387 175.476 176.870 -0.011 0.000 1.016 91 L CA -1.489 53.346 54.840 -0.007 0.000 0.809 91 L CB 1.220 43.255 42.059 -0.040 0.000 1.280 91 L HN -0.056 nan 8.230 nan 0.000 0.447 92 P HA 0.284 nan 4.420 nan 0.000 0.226 92 P C -0.842 176.451 177.300 -0.011 0.000 1.758 92 P CA 0.121 63.192 63.100 -0.048 0.000 0.896 92 P CB 0.301 31.919 31.700 -0.136 0.000 1.784 93 A N -0.194 122.634 122.820 0.015 0.000 2.590 93 A HA 0.513 2.418 4.320 -4.025 0.000 0.294 93 A C 0.419 178.026 177.584 0.038 0.000 1.046 93 A CA -0.038 52.033 52.037 0.056 0.000 0.684 93 A CB 0.516 19.563 19.000 0.079 0.000 1.279 93 A HN 0.049 nan 8.150 nan 0.000 0.415 94 S N -1.044 114.687 115.700 0.052 0.000 2.691 94 S HA 0.460 2.515 4.470 -4.025 0.000 0.258 94 S C 0.549 175.173 174.600 0.039 0.000 1.078 94 S CA 1.076 59.297 58.200 0.035 0.000 1.000 94 S CB 0.091 63.304 63.200 0.022 0.000 0.942 94 S HN 2.308 nan 8.310 nan 0.000 0.521 95 T N -0.610 113.987 114.554 0.072 0.000 2.894 95 T HA 0.751 2.687 4.350 -4.025 0.000 0.309 95 T C -1.123 173.663 174.700 0.143 0.000 1.208 95 T CA -0.430 61.712 62.100 0.069 0.000 1.016 95 T CB 1.833 70.731 68.868 0.050 0.000 1.192 95 T HN 0.241 nan 8.240 nan 0.000 0.491 96 S N 0.193 115.943 115.700 0.083 0.000 2.546 96 S HA 0.681 2.736 4.470 -4.025 0.000 0.272 96 S C -1.252 173.392 174.600 0.072 0.000 1.140 96 S CA -0.550 57.712 58.200 0.103 0.000 0.920 96 S CB 1.751 64.909 63.200 -0.070 0.000 1.083 96 S HN 0.942 nan 8.310 nan 0.000 0.476 97 T N 3.978 118.608 114.554 0.126 0.000 2.791 97 T HA 0.520 2.456 4.350 -4.025 0.000 0.288 97 T C -0.982 173.817 174.700 0.165 0.000 0.999 97 T CA -0.556 61.611 62.100 0.112 0.000 0.952 97 T CB 1.099 70.033 68.868 0.110 0.000 0.938 97 T HN 0.620 nan 8.240 nan 0.000 0.444 98 E N 1.909 122.210 120.200 0.169 0.000 2.248 98 E HA 0.538 2.473 4.350 -4.025 0.000 0.267 98 E C -0.548 176.320 176.600 0.447 0.000 0.877 98 E CA -0.900 55.685 56.400 0.309 0.000 0.759 98 E CB 2.614 32.418 29.700 0.173 0.000 1.182 98 E HN 0.339 nan 8.360 nan 0.000 0.418 99 R N 2.966 123.763 120.500 0.496 0.000 2.670 99 R HA 0.435 2.360 4.340 -4.025 0.000 0.289 99 R C -1.218 175.224 176.300 0.236 0.000 0.965 99 R CA -0.662 55.642 56.100 0.340 0.000 0.899 99 R CB 1.099 31.522 30.300 0.206 0.000 1.173 99 R HN 0.486 nan 8.270 nan 0.000 0.456 100 L N 4.572 125.641 121.223 -0.257 0.000 2.278 100 L HA 0.212 2.137 4.340 -4.025 0.000 0.287 100 L C 0.332 177.136 176.870 -0.110 0.000 1.072 100 L CA -0.076 54.487 54.840 -0.462 0.000 0.819 100 L CB 1.154 42.572 42.059 -1.068 0.000 1.176 100 L HN 0.856 nan 8.230 nan 0.000 0.435 101 E N 4.545 124.786 120.200 0.069 0.000 2.244 101 E HA 0.084 2.019 4.350 -4.025 0.000 0.196 101 E C -0.631 176.097 176.600 0.214 0.000 0.939 101 E CA 0.510 56.989 56.400 0.131 0.000 0.884 101 E CB 0.827 30.629 29.700 0.170 0.000 0.850 101 E HN 0.428 nan 8.360 nan 0.000 0.481 102 F N 1.041 121.012 119.950 0.035 0.000 2.596 102 F HA 0.339 2.450 4.527 -4.027 0.000 0.311 102 F C -1.442 174.398 175.800 0.067 0.000 1.116 102 F CA -1.284 56.741 58.000 0.042 0.000 0.957 102 F CB 1.549 40.579 39.000 0.049 0.000 1.250 102 F HN -0.266 nan 8.300 nan 0.000 0.444 103 V N 2.260 121.782 119.914 -0.653 0.000 2.577 103 V HA 0.563 2.268 4.120 -4.025 0.000 0.303 103 V C -1.597 174.011 176.094 -0.809 0.000 1.042 103 V CA -0.561 61.439 62.300 -0.500 0.000 0.872 103 V CB 1.622 33.368 31.823 -0.129 0.000 0.998 103 V HN 0.762 nan 8.190 nan 0.000 0.423 104 D N 3.064 123.087 120.400 -0.628 0.000 2.461 104 D HA 0.324 2.550 4.640 -4.025 0.000 0.240 104 D C 0.351 176.493 176.300 -0.263 0.000 1.094 104 D CA -0.139 53.645 54.000 -0.359 0.000 0.868 104 D CB 1.916 42.598 40.800 -0.196 0.000 1.062 104 D HN 0.630 nan 8.370 nan 0.000 0.530 105 D N 2.170 122.492 120.400 -0.130 0.000 2.218 105 D HA -0.133 2.092 4.640 -4.025 0.000 0.204 105 D C 0.957 177.055 176.300 -0.336 0.000 0.976 105 D CA 0.846 54.774 54.000 -0.120 0.000 0.853 105 D CB 0.483 41.328 40.800 0.075 0.000 0.939 105 D HN 0.476 nan 8.370 nan 0.000 0.481 106 D N -0.384 119.859 120.400 -0.263 0.000 2.103 106 D HA -0.076 2.149 4.640 -4.025 0.000 0.199 106 D C 1.535 177.528 176.300 -0.511 0.000 0.978 106 D CA 0.998 54.788 54.000 -0.350 0.000 0.829 106 D CB -0.240 40.365 40.800 -0.326 0.000 0.981 106 D HN 0.379 nan 8.370 nan 0.000 0.464 107 H N -0.349 118.536 119.070 -0.307 0.000 2.539 107 H HA 0.343 2.483 4.556 -4.027 0.000 0.269 107 H C -0.149 174.861 175.328 -0.530 0.000 0.980 107 H CA 0.010 55.867 56.048 -0.318 0.000 1.152 107 H CB 0.269 29.925 29.762 -0.178 0.000 1.407 107 H HN -0.099 nan 8.280 nan 0.000 0.564 108 R N 0.053 120.090 120.500 -0.771 0.000 3.144 108 R HA -0.102 1.823 4.340 -4.025 0.000 0.255 108 R C -1.411 174.367 176.300 -0.870 0.000 0.949 108 R CA 0.172 55.385 56.100 -1.479 0.000 0.649 108 R CB -2.212 27.367 30.300 -1.201 0.000 1.229 108 R HN 0.057 nan 8.270 nan 0.000 0.440 109 V N 1.846 121.403 119.914 -0.595 0.000 2.656 109 V HA 0.690 2.395 4.120 -4.025 0.000 0.307 109 V C 0.001 176.183 176.094 0.148 0.000 1.051 109 V CA -0.847 61.345 62.300 -0.180 0.000 0.893 109 V CB 2.309 33.873 31.823 -0.432 0.000 0.999 109 V HN 0.347 nan 8.190 nan 0.000 0.426 110 L N 3.054 124.475 121.223 0.330 0.000 2.422 110 L HA 0.867 2.792 4.340 -4.025 0.000 0.264 110 L C -0.621 176.468 176.870 0.365 0.000 0.984 110 L CA 0.081 55.138 54.840 0.361 0.000 0.819 110 L CB 2.348 44.639 42.059 0.387 0.000 1.330 110 L HN 0.715 nan 8.230 nan 0.000 0.410 111 S N 3.194 119.117 115.700 0.371 0.000 2.536 111 S HA 0.825 2.880 4.470 -4.025 0.000 0.287 111 S C -1.191 173.630 174.600 0.368 0.000 1.101 111 S CA -0.474 57.928 58.200 0.337 0.000 0.950 111 S CB 1.190 64.563 63.200 0.289 0.000 1.056 111 S HN 0.538 nan 8.310 nan 0.000 0.481 112 F N 3.187 123.289 119.950 0.253 0.000 2.626 112 F HA 0.865 2.975 4.527 -4.027 0.000 0.311 112 F C -0.841 175.114 175.800 0.259 0.000 1.088 112 F CA -1.054 57.103 58.000 0.261 0.000 0.949 112 F CB 1.209 40.462 39.000 0.423 0.000 1.322 112 F HN 0.734 nan 8.300 nan 0.000 0.461 113 R N 1.768 122.468 120.500 0.333 0.000 2.808 113 R HA 0.816 2.741 4.340 -4.025 0.000 0.272 113 R C -2.173 174.351 176.300 0.373 0.000 0.995 113 R CA -1.103 55.108 56.100 0.185 0.000 0.917 113 R CB 1.855 32.232 30.300 0.129 0.000 1.217 113 R HN 0.607 nan 8.270 nan 0.000 0.471 114 V N 2.895 123.002 119.914 0.321 0.000 2.461 114 V HA 0.076 1.782 4.120 -4.025 0.000 0.275 114 V C 1.151 177.390 176.094 0.241 0.000 1.047 114 V CA -0.137 62.348 62.300 0.308 0.000 0.955 114 V CB 1.393 33.380 31.823 0.273 0.000 0.988 114 V HN 0.743 nan 8.190 nan 0.000 0.471 115 V N 2.128 122.172 119.914 0.216 0.000 3.643 115 V HA 0.759 2.464 4.120 -4.025 0.000 0.280 115 V C 0.648 176.828 176.094 0.143 0.000 1.351 115 V CA 0.872 63.269 62.300 0.162 0.000 1.073 115 V CB -0.031 31.878 31.823 0.142 0.000 0.863 115 V HN 0.953 nan 8.190 nan 0.000 0.436 116 G N -1.835 107.073 108.800 0.180 0.000 2.430 116 G HA2 0.661 2.206 3.960 -4.025 0.000 0.300 116 G HA3 0.661 2.206 3.960 -4.025 0.000 0.300 116 G C -0.292 174.726 174.900 0.197 0.000 1.330 116 G CA 0.078 45.256 45.100 0.130 0.000 0.813 116 G HN 1.605 nan 8.290 nan 0.000 0.487 117 G N -1.217 107.631 108.800 0.079 0.000 2.497 117 G HA2 0.404 1.949 3.960 -4.025 0.000 0.686 117 G HA3 0.404 1.949 3.960 -4.025 0.000 0.686 117 G C -0.731 174.075 174.900 -0.156 0.000 1.288 117 G CA 0.158 45.309 45.100 0.085 0.000 0.899 117 G HN 1.053 nan 8.290 nan 0.000 0.608 118 E N 0.662 120.841 120.200 -0.035 0.000 2.070 118 E HA 0.611 2.546 4.350 -4.025 0.000 0.261 118 E C 0.242 176.834 176.600 -0.013 0.000 0.926 118 E CA -0.537 55.810 56.400 -0.088 0.000 0.760 118 E CB 0.059 29.748 29.700 -0.018 0.000 1.133 118 E HN 0.943 nan 8.360 nan 0.000 0.420 119 H N 0.721 119.783 119.070 -0.013 0.000 2.863 119 H HA 0.392 2.534 4.556 -4.024 0.000 0.274 119 H C -0.584 174.729 175.328 -0.023 0.000 1.457 119 H CA -1.067 54.969 56.048 -0.020 0.000 1.151 119 H CB 0.571 30.327 29.762 -0.010 0.000 1.844 119 H HN 0.195 nan 8.280 nan 0.000 0.562 120 R N -0.022 120.563 120.500 0.141 0.000 2.546 120 R HA 0.346 2.271 4.340 -4.025 0.000 0.320 120 R C -0.362 176.031 176.300 0.155 0.000 1.021 120 R CA -0.086 56.047 56.100 0.054 0.000 1.088 120 R CB 0.538 30.807 30.300 -0.051 0.000 1.278 120 R HN 0.385 nan 8.270 nan 0.000 0.557 121 L N 1.793 123.257 121.223 0.402 0.000 2.603 121 L HA 0.294 2.219 4.340 -4.025 0.000 0.242 121 L C 0.059 177.120 176.870 0.319 0.000 1.169 121 L CA -0.482 54.529 54.840 0.285 0.000 1.029 121 L CB 0.368 42.502 42.059 0.126 0.000 1.361 121 L HN -0.117 nan 8.230 nan 0.000 0.439 122 K N 1.666 122.185 120.400 0.199 0.000 2.350 122 K HA 0.081 1.986 4.320 -4.025 0.000 0.279 122 K C 0.463 177.147 176.600 0.140 0.000 1.027 122 K CA 0.207 56.583 56.287 0.149 0.000 0.969 122 K CB 0.587 33.125 32.500 0.064 0.000 0.954 122 K HN 0.483 nan 8.250 nan 0.000 0.474 123 N N 1.637 120.418 118.700 0.135 0.000 2.708 123 N HA -0.317 2.009 4.740 -4.025 0.000 0.249 123 N C -0.803 174.741 175.510 0.056 0.000 1.097 123 N CA 0.577 53.678 53.050 0.085 0.000 0.710 123 N CB -1.574 36.933 38.487 0.033 0.000 1.032 123 N HN 0.504 nan 8.380 nan 0.000 0.551 124 Y N 1.777 122.076 120.300 -0.002 0.000 2.620 124 Y HA 0.117 2.251 4.550 -4.026 0.000 0.330 124 Y C 0.458 176.281 175.900 -0.127 0.000 1.186 124 Y CA 0.531 58.590 58.100 -0.069 0.000 1.467 124 Y CB 0.501 38.919 38.460 -0.069 0.000 1.262 124 Y HN 0.038 nan 8.280 nan 0.000 0.550 125 K N 4.479 124.438 120.400 -0.735 0.000 2.535 125 K HA 0.496 2.402 4.320 -4.025 0.000 0.251 125 K C -1.533 174.666 176.600 -0.669 0.000 0.942 125 K CA -0.594 55.363 56.287 -0.550 0.000 0.798 125 K CB 1.184 33.519 32.500 -0.276 0.000 1.267 125 K HN 0.724 nan 8.250 nan 0.000 0.434 126 S N 0.928 116.342 115.700 -0.476 0.000 2.599 126 S HA 0.742 2.797 4.470 -4.025 0.000 0.294 126 S C -1.014 173.651 174.600 0.109 0.000 1.094 126 S CA -0.717 57.403 58.200 -0.132 0.000 0.931 126 S CB 1.996 65.146 63.200 -0.083 0.000 1.093 126 S HN 0.210 nan 8.310 nan 0.000 0.488 127 V N 1.513 121.580 119.914 0.256 0.000 2.623 127 V HA 0.623 2.328 4.120 -4.025 0.000 0.304 127 V C -0.681 175.626 176.094 0.355 0.000 1.054 127 V CA -0.425 62.017 62.300 0.236 0.000 0.882 127 V CB 1.804 33.657 31.823 0.051 0.000 1.002 127 V HN 1.072 nan 8.190 nan 0.000 0.424 128 T N 3.238 117.999 114.554 0.346 0.000 2.812 128 T HA 0.619 2.554 4.350 -4.025 0.000 0.282 128 T C -0.185 174.706 174.700 0.319 0.000 0.990 128 T CA -0.557 61.776 62.100 0.388 0.000 0.960 128 T CB 1.616 70.704 68.868 0.366 0.000 0.948 128 T HN 0.837 nan 8.240 nan 0.000 0.438 129 S N 1.477 117.377 115.700 0.334 0.000 2.532 129 S HA 0.830 2.885 4.470 -4.025 0.000 0.301 129 S C -0.744 173.940 174.600 0.140 0.000 1.083 129 S CA -0.809 57.495 58.200 0.173 0.000 1.025 129 S CB 1.544 64.878 63.200 0.224 0.000 1.056 129 S HN 0.438 nan 8.310 nan 0.000 0.494 130 V N 2.313 122.250 119.914 0.038 0.000 2.443 130 V HA 0.512 2.217 4.120 -4.025 0.000 0.293 130 V C -0.915 175.145 176.094 -0.057 0.000 1.021 130 V CA -0.660 61.663 62.300 0.038 0.000 0.848 130 V CB 1.040 32.923 31.823 0.101 0.000 0.998 130 V HN 0.960 nan 8.190 nan 0.000 0.424 131 N N 2.674 121.356 118.700 -0.030 0.000 2.354 131 N HA 0.439 2.764 4.740 -4.025 0.000 0.287 131 N C -0.857 174.495 175.510 -0.263 0.000 1.016 131 N CA -0.610 52.345 53.050 -0.158 0.000 0.871 131 N CB 2.349 40.776 38.487 -0.100 0.000 1.299 131 N HN 0.759 nan 8.380 nan 0.000 0.482 132 E N 1.675 121.616 120.200 -0.432 0.000 2.266 132 E HA 0.418 2.353 4.350 -4.025 0.000 0.277 132 E C -1.163 174.903 176.600 -0.889 0.000 1.018 132 E CA -0.349 55.781 56.400 -0.450 0.000 0.840 132 E CB 0.796 30.329 29.700 -0.279 0.000 1.082 132 E HN 0.335 nan 8.360 nan 0.000 0.395 133 F N 2.624 122.293 119.950 -0.468 0.000 2.565 133 F HA 0.357 2.429 4.527 -4.091 0.000 0.313 133 F C -0.631 174.955 175.800 -0.355 0.000 1.091 133 F CA -1.023 56.682 58.000 -0.492 0.000 0.915 133 F CB 1.324 39.837 39.000 -0.813 0.000 1.208 133 F HN 0.287 nan 8.300 nan 0.000 0.453 134 L N 3.019 124.260 121.223 0.031 0.000 2.287 134 L HA 0.432 2.357 4.340 -4.025 0.000 0.287 134 L C -0.316 176.645 176.870 0.152 0.000 1.022 134 L CA -0.358 54.524 54.840 0.070 0.000 0.814 134 L CB 1.153 43.231 42.059 0.033 0.000 1.217 134 L HN 0.646 nan 8.230 nan 0.000 0.420 135 N N 3.348 122.168 118.700 0.200 0.000 2.416 135 N HA -0.005 2.320 4.740 -4.025 0.000 0.265 135 N C 0.842 176.416 175.510 0.107 0.000 1.195 135 N CA 0.106 53.264 53.050 0.180 0.000 0.943 135 N CB 0.617 39.214 38.487 0.182 0.000 1.115 135 N HN 0.848 nan 8.380 nan 0.000 0.481 136 Q N 2.808 122.662 119.800 0.090 0.000 2.124 136 Q HA -0.209 1.716 4.340 -4.025 0.000 0.202 136 Q C 0.966 176.994 176.000 0.048 0.000 0.977 136 Q CA 1.761 57.601 55.803 0.061 0.000 0.850 136 Q CB 0.189 28.959 28.738 0.055 0.000 0.901 136 Q HN 0.787 nan 8.270 nan 0.000 0.429 137 D N -0.600 119.829 120.400 0.048 0.000 2.106 137 D HA -0.135 2.090 4.640 -4.025 0.000 0.203 137 D C 1.928 178.248 176.300 0.034 0.000 0.977 137 D CA 1.516 55.537 54.000 0.035 0.000 0.844 137 D CB -0.607 40.210 40.800 0.029 0.000 1.002 137 D HN 0.263 nan 8.370 nan 0.000 0.461 138 S N -0.429 115.295 115.700 0.041 0.000 2.515 138 S HA 0.194 2.249 4.470 -4.025 0.000 0.231 138 S C 1.974 176.599 174.600 0.041 0.000 0.987 138 S CA 1.127 59.348 58.200 0.036 0.000 0.936 138 S CB -0.443 62.777 63.200 0.034 0.000 0.766 138 S HN 0.648 nan 8.310 nan 0.000 0.528 139 G N 1.060 109.890 108.800 0.049 0.000 2.220 139 G HA2 -0.267 1.278 3.960 -4.025 0.000 0.269 139 G HA3 -0.267 1.278 3.960 -4.025 0.000 0.269 139 G C 0.029 174.966 174.900 0.061 0.000 0.977 139 G CA 0.596 45.724 45.100 0.047 0.000 0.634 139 G HN 0.558 nan 8.290 nan 0.000 0.539 140 K N 0.657 121.106 120.400 0.081 0.000 2.276 140 K HA 0.593 2.498 4.320 -4.025 0.000 0.283 140 K C 0.220 176.922 176.600 0.170 0.000 1.044 140 K CA -0.536 55.816 56.287 0.107 0.000 0.944 140 K CB 2.191 34.749 32.500 0.098 0.000 1.012 140 K HN 0.134 nan 8.250 nan 0.000 0.472 141 V N 4.492 124.497 119.914 0.152 0.000 2.644 141 V HA 0.421 2.126 4.120 -4.025 0.000 0.295 141 V C -0.817 175.441 176.094 0.273 0.000 1.053 141 V CA -0.242 62.144 62.300 0.143 0.000 0.987 141 V CB 0.546 32.404 31.823 0.059 0.000 1.006 141 V HN 0.770 nan 8.190 nan 0.000 0.472 142 Y N 1.693 122.088 120.300 0.159 0.000 2.689 142 Y HA 0.812 5.477 4.550 0.192 0.000 0.333 142 Y C -0.671 175.327 175.900 0.164 0.000 1.190 142 Y CA -1.031 57.162 58.100 0.156 0.000 1.063 142 Y CB 1.753 40.319 38.460 0.177 0.000 1.294 142 Y HN 0.393 nan 8.280 nan 0.000 0.466 143 T N 1.667 116.365 114.554 0.240 0.000 2.876 143 T HA 0.598 2.533 4.350 -4.025 0.000 0.289 143 T C -1.497 173.357 174.700 0.256 0.000 1.014 143 T CA -0.693 61.495 62.100 0.148 0.000 0.986 143 T CB 1.761 70.681 68.868 0.086 0.000 1.021 143 T HN 0.588 nan 8.240 nan 0.000 0.458 144 V N 3.391 123.459 119.914 0.257 0.000 2.378 144 V HA 0.399 2.104 4.120 -4.025 0.000 0.288 144 V C -0.225 175.959 176.094 0.150 0.000 1.016 144 V CA -0.714 61.720 62.300 0.223 0.000 0.840 144 V CB 1.677 33.676 31.823 0.292 0.000 0.994 144 V HN 0.727 nan 8.190 nan 0.000 0.431 145 V N 7.088 127.065 119.914 0.105 0.000 2.383 145 V HA 0.425 2.130 4.120 -4.025 0.000 0.275 145 V C -0.027 176.111 176.094 0.073 0.000 1.036 145 V CA -0.349 62.008 62.300 0.095 0.000 0.889 145 V CB 1.355 33.226 31.823 0.079 0.000 0.985 145 V HN 0.606 nan 8.190 nan 0.000 0.459 146 L N 4.852 126.110 121.223 0.057 0.000 2.307 146 L HA 0.631 2.556 4.340 -4.025 0.000 0.284 146 L C -0.064 176.821 176.870 0.025 0.000 1.023 146 L CA -0.262 54.543 54.840 -0.058 0.000 0.810 146 L CB 1.710 43.591 42.059 -0.297 0.000 1.231 146 L HN 0.654 nan 8.230 nan 0.000 0.423 147 E N 2.366 122.604 120.200 0.064 0.000 2.218 147 E HA 0.415 2.351 4.350 -4.025 0.000 0.263 147 E C -1.089 175.627 176.600 0.192 0.000 0.879 147 E CA -0.469 56.055 56.400 0.207 0.000 0.762 147 E CB 1.586 31.439 29.700 0.255 0.000 1.166 147 E HN 0.619 nan 8.360 nan 0.000 0.415 148 S N 3.191 119.066 115.700 0.292 0.000 2.537 148 S HA 0.685 2.740 4.470 -4.025 0.000 0.301 148 S C -0.825 173.943 174.600 0.279 0.000 1.092 148 S CA -0.721 57.622 58.200 0.238 0.000 1.048 148 S CB 0.805 64.187 63.200 0.304 0.000 1.053 148 S HN 0.527 nan 8.310 nan 0.000 0.501 149 Y N -1.428 118.914 120.300 0.070 0.000 2.581 149 Y HA 0.848 2.982 4.550 -4.027 0.000 0.345 149 Y C -0.585 175.077 175.900 -0.396 0.000 1.036 149 Y CA -0.984 56.981 58.100 -0.225 0.000 1.042 149 Y CB 1.406 39.671 38.460 -0.325 0.000 1.289 149 Y HN 0.726 nan 8.280 nan 0.000 0.471 150 T N 1.922 116.127 114.554 -0.582 0.000 2.893 150 T HA 0.726 2.661 4.350 -4.025 0.000 0.293 150 T C -2.103 172.401 174.700 -0.327 0.000 1.027 150 T CA -0.529 61.231 62.100 -0.566 0.000 0.988 150 T CB 1.297 69.457 68.868 -1.181 0.000 1.043 150 T HN 1.067 nan 8.240 nan 0.000 0.461 151 V N 3.532 123.407 119.914 -0.065 0.000 3.048 151 V HA 0.457 2.162 4.120 -4.025 0.000 0.303 151 V C -1.457 174.665 176.094 0.047 0.000 1.214 151 V CA -0.917 61.407 62.300 0.040 0.000 0.984 151 V CB 2.442 34.401 31.823 0.228 0.000 1.054 151 V HN 0.992 nan 8.190 nan 0.000 0.430 152 D N 4.233 124.664 120.400 0.051 0.000 2.425 152 D HA 0.315 2.540 4.640 -4.025 0.000 0.247 152 D C 0.309 176.644 176.300 0.059 0.000 1.147 152 D CA 0.487 54.512 54.000 0.042 0.000 0.879 152 D CB 0.865 41.687 40.800 0.037 0.000 1.179 152 D HN 0.482 nan 8.370 nan 0.000 0.456 153 I N 4.042 124.639 120.570 0.046 0.000 2.598 153 I HA 0.029 1.784 4.170 -4.025 0.000 0.284 153 I C -1.777 174.357 176.117 0.029 0.000 1.140 153 I CA -1.282 60.045 61.300 0.044 0.000 1.420 153 I CB 0.097 38.118 38.000 0.035 0.000 1.387 153 I HN 0.082 nan 8.210 nan 0.000 0.553 154 P HA 0.102 nan 4.420 nan 0.000 0.274 154 P C -0.518 176.778 177.300 -0.007 0.000 1.246 154 P CA -0.611 62.490 63.100 0.003 0.000 0.795 154 P CB 0.505 32.195 31.700 -0.017 0.000 1.006 155 E N 0.530 120.723 120.200 -0.013 0.000 2.366 155 E HA 0.257 2.192 4.350 -4.025 0.000 0.266 155 E C 0.874 177.461 176.600 -0.021 0.000 1.015 155 E CA 0.750 57.142 56.400 -0.014 0.000 0.906 155 E CB -0.498 29.192 29.700 -0.015 0.000 0.979 155 E HN 0.732 nan 8.360 nan 0.000 0.443 156 G N 3.859 112.649 108.800 -0.016 0.000 2.195 156 G HA2 -0.223 1.323 3.960 -4.025 0.000 0.246 156 G HA3 -0.223 1.323 3.960 -4.025 0.000 0.246 156 G C -0.027 174.861 174.900 -0.020 0.000 0.984 156 G CA -0.039 45.049 45.100 -0.019 0.000 0.633 156 G HN 0.591 nan 8.290 nan 0.000 0.525 157 N N -0.098 118.592 118.700 -0.017 0.000 2.362 157 N HA 0.587 2.912 4.740 -4.025 0.000 0.299 157 N C -0.291 175.220 175.510 0.002 0.000 1.170 157 N CA 0.190 53.232 53.050 -0.014 0.000 0.825 157 N CB 1.746 40.218 38.487 -0.025 0.000 1.299 157 N HN 0.177 nan 8.380 nan 0.000 0.502 158 T N -0.848 113.711 114.554 0.009 0.000 2.874 158 T HA 0.057 1.992 4.350 -4.025 0.000 0.281 158 T C 1.301 176.021 174.700 0.035 0.000 0.994 158 T CA -0.169 61.943 62.100 0.020 0.000 1.015 158 T CB 0.888 69.769 68.868 0.020 0.000 1.028 158 T HN 0.592 nan 8.240 nan 0.000 0.523 159 E N 0.755 120.977 120.200 0.037 0.000 2.097 159 E HA -0.198 1.737 4.350 -4.025 0.000 0.196 159 E C 1.676 178.316 176.600 0.066 0.000 1.000 159 E CA 1.754 58.185 56.400 0.051 0.000 0.804 159 E CB 0.064 29.788 29.700 0.039 0.000 0.740 159 E HN 0.728 nan 8.360 nan 0.000 0.454 160 E N 0.804 121.036 120.200 0.054 0.000 2.072 160 E HA -0.189 1.746 4.350 -4.025 0.000 0.191 160 E C 1.671 178.316 176.600 0.075 0.000 0.985 160 E CA 1.059 57.495 56.400 0.060 0.000 0.801 160 E CB -0.446 29.281 29.700 0.044 0.000 0.750 160 E HN 0.363 nan 8.360 nan 0.000 0.452 161 D N 0.900 121.338 120.400 0.064 0.000 2.178 161 D HA -0.065 2.161 4.640 -4.025 0.000 0.202 161 D C 1.808 178.177 176.300 0.116 0.000 0.974 161 D CA 1.538 55.581 54.000 0.072 0.000 0.841 161 D CB -0.360 40.460 40.800 0.034 0.000 0.953 161 D HN 0.183 nan 8.370 nan 0.000 0.478 162 T N 0.474 115.097 114.554 0.116 0.000 2.777 162 T HA -0.127 1.808 4.350 -4.025 0.000 0.266 162 T C 1.845 176.681 174.700 0.227 0.000 1.040 162 T CA 1.033 63.236 62.100 0.171 0.000 1.141 162 T CB 0.055 69.008 68.868 0.141 0.000 0.868 162 T HN 0.149 nan 8.240 nan 0.000 0.444 163 K N 0.309 120.827 120.400 0.195 0.000 2.097 163 K HA -0.066 1.839 4.320 -4.025 0.000 0.205 163 K C 2.319 179.036 176.600 0.195 0.000 1.050 163 K CA 1.089 57.513 56.287 0.229 0.000 0.938 163 K CB -0.168 32.429 32.500 0.162 0.000 0.718 163 K HN 0.117 nan 8.250 nan 0.000 0.442 164 M N 0.398 120.093 119.600 0.160 0.000 2.099 164 M HA -0.093 1.972 4.480 -4.025 0.000 0.262 164 M C 1.706 178.090 176.300 0.140 0.000 1.067 164 M CA 1.367 56.748 55.300 0.134 0.000 1.124 164 M CB -0.699 31.972 32.600 0.117 0.000 1.353 164 M HN 0.222 nan 8.290 nan 0.000 0.410 165 F N 0.034 119.994 119.950 0.017 0.000 2.025 165 F HA -0.224 1.890 4.527 -4.022 0.000 0.297 165 F C 2.029 177.799 175.800 -0.050 0.000 1.132 165 F CA 2.273 60.258 58.000 -0.025 0.000 1.191 165 F CB -1.037 37.940 39.000 -0.039 0.000 0.963 165 F HN 0.017 nan 8.300 nan 0.000 0.481 166 V N 0.600 120.389 119.914 -0.207 0.000 2.295 166 V HA -0.315 1.391 4.120 -4.025 0.000 0.246 166 V C 2.125 178.077 176.094 -0.237 0.000 1.049 166 V CA 2.256 64.325 62.300 -0.385 0.000 1.024 166 V CB -0.875 30.698 31.823 -0.417 0.000 0.648 166 V HN 0.280 nan 8.190 nan 0.000 0.447 167 D N 0.010 120.411 120.400 0.001 0.000 2.149 167 D HA -0.140 2.085 4.640 -4.025 0.000 0.198 167 D C 2.293 178.600 176.300 0.011 0.000 0.990 167 D CA 1.774 55.824 54.000 0.084 0.000 0.839 167 D CB -0.455 40.425 40.800 0.134 0.000 0.948 167 D HN 0.423 nan 8.370 nan 0.000 0.460 168 T N 0.069 114.595 114.554 -0.046 0.000 2.684 168 T HA -0.122 1.813 4.350 -4.025 0.000 0.267 168 T C 2.208 176.885 174.700 -0.037 0.000 1.036 168 T CA 1.127 63.205 62.100 -0.037 0.000 1.148 168 T CB -0.416 68.425 68.868 -0.045 0.000 0.863 168 T HN -0.003 nan 8.240 nan 0.000 0.436 169 V N 1.127 120.934 119.914 -0.178 0.000 2.270 169 V HA -0.124 1.581 4.120 -4.025 0.000 0.245 169 V C 2.712 178.814 176.094 0.012 0.000 1.043 169 V CA 1.261 63.514 62.300 -0.078 0.000 1.014 169 V CB -0.789 30.815 31.823 -0.364 0.000 0.645 169 V HN 0.303 nan 8.190 nan 0.000 0.447 170 V N 0.422 120.321 119.914 -0.024 0.000 2.343 170 V HA -0.270 1.436 4.120 -4.025 0.000 0.247 170 V C 2.491 178.642 176.094 0.095 0.000 1.051 170 V CA 2.334 64.676 62.300 0.070 0.000 1.036 170 V CB -0.753 31.146 31.823 0.126 0.000 0.654 170 V HN 0.567 nan 8.190 nan 0.000 0.451 171 K N 0.596 121.041 120.400 0.075 0.000 2.057 171 K HA -0.162 1.743 4.320 -4.025 0.000 0.206 171 K C 1.904 178.535 176.600 0.052 0.000 1.050 171 K CA 1.592 57.920 56.287 0.067 0.000 0.935 171 K CB -0.717 31.819 32.500 0.059 0.000 0.715 171 K HN 0.292 nan 8.250 nan 0.000 0.439 172 L N 1.290 122.543 121.223 0.050 0.000 2.012 172 L HA -0.179 1.747 4.340 -4.025 0.000 0.210 172 L C 1.514 178.375 176.870 -0.014 0.000 1.073 172 L CA 1.876 56.723 54.840 0.012 0.000 0.748 172 L CB -0.880 41.187 42.059 0.013 0.000 0.891 172 L HN 0.278 nan 8.230 nan 0.000 0.431 173 N N -0.414 118.309 118.700 0.038 0.000 2.084 173 N HA -0.163 2.162 4.740 -4.025 0.000 0.190 173 N C 1.893 177.496 175.510 0.155 0.000 1.030 173 N CA 1.813 54.921 53.050 0.096 0.000 0.849 173 N CB -0.489 38.093 38.487 0.159 0.000 1.012 173 N HN 0.364 nan 8.380 nan 0.000 0.423 174 L N 1.046 122.337 121.223 0.115 0.000 2.083 174 L HA -0.162 1.763 4.340 -4.025 0.000 0.209 174 L C 2.330 179.210 176.870 0.016 0.000 1.083 174 L CA 1.089 55.967 54.840 0.064 0.000 0.752 174 L CB -0.446 41.655 42.059 0.070 0.000 0.899 174 L HN 0.226 nan 8.230 nan 0.000 0.433 175 Q N -0.078 119.730 119.800 0.012 0.000 2.084 175 Q HA -0.177 1.748 4.340 -4.025 0.000 0.202 175 Q C 2.086 178.073 176.000 -0.022 0.000 0.978 175 Q CA 1.146 56.947 55.803 -0.004 0.000 0.844 175 Q CB 0.015 28.750 28.738 -0.004 0.000 0.898 175 Q HN 0.312 nan 8.270 nan 0.000 0.426 176 K N 0.576 120.944 120.400 -0.053 0.000 2.296 176 K HA -0.060 1.845 4.320 -4.025 0.000 0.200 176 K C 1.931 178.515 176.600 -0.028 0.000 1.048 176 K CA 0.371 56.603 56.287 -0.092 0.000 0.966 176 K CB -0.213 32.066 32.500 -0.369 0.000 0.754 176 K HN 0.149 nan 8.250 nan 0.000 0.466 177 L N 0.735 121.936 121.223 -0.037 0.000 2.056 177 L HA 0.004 1.930 4.340 -4.025 0.000 0.207 177 L C 1.990 178.800 176.870 -0.100 0.000 1.078 177 L CA 2.006 56.734 54.840 -0.188 0.000 0.749 177 L CB -0.940 40.888 42.059 -0.385 0.000 0.901 177 L HN 0.172 nan 8.230 nan 0.000 0.433 178 G N -0.872 107.897 108.800 -0.052 0.000 2.418 178 G HA2 -0.185 1.360 3.960 -4.025 0.000 0.217 178 G HA3 -0.185 1.360 3.960 -4.025 0.000 0.217 178 G C 1.498 176.401 174.900 0.004 0.000 1.158 178 G CA 1.038 46.126 45.100 -0.020 0.000 0.771 178 G HN 0.322 nan 8.290 nan 0.000 0.545 179 V N 1.591 121.510 119.914 0.010 0.000 2.295 179 V HA -0.151 1.554 4.120 -4.025 0.000 0.246 179 V C 3.341 179.456 176.094 0.035 0.000 1.049 179 V CA 2.118 64.436 62.300 0.029 0.000 1.024 179 V CB -0.930 30.916 31.823 0.039 0.000 0.648 179 V HN 0.480 nan 8.190 nan 0.000 0.447 180 A N 0.001 122.842 122.820 0.034 0.000 1.877 180 A HA -0.142 1.763 4.320 -4.025 0.000 0.216 180 A C 2.438 180.038 177.584 0.027 0.000 1.186 180 A CA 2.220 54.283 52.037 0.043 0.000 0.620 180 A CB -0.906 18.131 19.000 0.061 0.000 0.822 180 A HN 0.588 nan 8.150 nan 0.000 0.443 181 A N -1.708 121.116 122.820 0.007 0.000 1.940 181 A HA -0.135 1.770 4.320 -4.025 0.000 0.219 181 A C 2.365 179.969 177.584 0.034 0.000 1.176 181 A CA 2.446 54.492 52.037 0.014 0.000 0.631 181 A CB -1.067 17.934 19.000 0.002 0.000 0.814 181 A HN 0.483 nan 8.150 nan 0.000 0.446 182 T N -1.538 113.040 114.554 0.040 0.000 3.067 182 T HA 0.058 1.994 4.350 -4.025 0.000 0.257 182 T C 1.328 176.055 174.700 0.045 0.000 1.105 182 T CA 1.796 63.929 62.100 0.054 0.000 1.104 182 T CB -0.215 68.693 68.868 0.067 0.000 0.925 182 T HN 0.738 nan 8.240 nan 0.000 0.498 183 S N -1.087 114.636 115.700 0.038 0.000 2.800 183 S HA 0.642 2.697 4.470 -4.025 0.000 0.266 183 S C 0.201 174.819 174.600 0.029 0.000 1.029 183 S CA -0.110 58.110 58.200 0.033 0.000 1.302 183 S CB 0.260 63.479 63.200 0.032 0.000 1.212 183 S HN 0.422 nan 8.310 nan 0.000 0.683 184 A N 2.488 125.327 122.820 0.032 0.000 2.320 184 A HA 0.869 2.774 4.320 -4.025 0.000 0.334 184 A C -2.793 174.806 177.584 0.025 0.000 1.147 184 A CA -1.811 50.243 52.037 0.029 0.000 0.820 184 A CB -0.186 18.838 19.000 0.040 0.000 1.218 184 A HN 0.283 nan 8.150 nan 0.000 0.482 185 P HA 0.161 nan 4.420 nan 0.000 0.266 185 P C -0.134 177.179 177.300 0.022 0.000 1.195 185 P CA 0.299 63.407 63.100 0.013 0.000 0.768 185 P CB 0.195 31.894 31.700 -0.002 0.000 0.838 186 M N 1.160 120.778 119.600 0.030 0.000 2.232 186 M HA 0.049 2.114 4.480 -4.025 0.000 0.321 186 M C 0.958 177.296 176.300 0.064 0.000 1.101 186 M CA 0.109 55.440 55.300 0.052 0.000 1.181 186 M CB -0.118 32.513 32.600 0.051 0.000 1.432 186 M HN 0.455 nan 8.290 nan 0.000 0.457 187 H N 1.136 120.205 119.070 -0.002 0.000 2.897 187 H HA 0.095 2.235 4.556 -4.026 0.000 0.347 187 H C -1.050 174.275 175.328 -0.005 0.000 1.068 187 H CA 1.265 57.310 56.048 -0.005 0.000 1.426 187 H CB 0.505 30.259 29.762 -0.013 0.000 1.410 187 H HN 0.504 nan 8.280 nan 0.000 0.597 188 D N 0.000 120.398 120.400 -0.003 0.000 6.856 188 D HA 0.000 2.225 4.640 -4.025 0.000 0.175 188 D CA 0.000 54.089 54.000 0.149 0.000 0.868 188 D CB 0.000 40.890 40.800 0.150 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683