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 3ke7_1_A DATA FIRST_RESID 23 DATA SEQUENCE QKNXENKTLN ENIPEXIISL EKEALASTDP XAFVELSDTD VIYFDPSLET DATA SEQUENCE KIEGLEQLRT YYKGXQLPPA DHFDXIRPVV QVAQNIAVLT FNLDSYLSDK DATA SEQUENCE VIKWNCTEVY RRNPDNQWKI IQTHWSYVKP LD 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.022 176.000 0.036 0.000 1.003 23 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 23 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 24 K N 0.891 121.308 120.400 0.029 0.000 2.211 24 K HA -0.137 4.183 4.320 0.000 0.000 0.204 24 K C 0.484 177.103 176.600 0.031 0.000 1.047 24 K CA 1.600 57.899 56.287 0.019 0.000 0.935 24 K CB -0.141 32.366 32.500 0.012 0.000 0.728 24 K HN 0.526 nan 8.250 nan 0.000 0.452 28 N N -0.800 117.925 118.700 0.041 0.000 3.277 28 N HA 0.294 5.034 4.740 0.000 0.000 0.278 28 N C -0.727 174.794 175.510 0.019 0.000 1.544 28 N CA -0.880 52.187 53.050 0.029 0.000 0.869 28 N CB 0.601 39.101 38.487 0.023 0.000 1.584 28 N HN 0.285 nan 8.380 nan 0.000 0.564 29 K N -0.824 119.585 120.400 0.014 0.000 2.444 29 K HA 0.129 4.449 4.320 0.000 0.000 0.193 29 K C 0.344 176.946 176.600 0.003 0.000 1.024 29 K CA 0.960 57.253 56.287 0.009 0.000 1.077 29 K CB -0.044 32.461 32.500 0.009 0.000 0.833 29 K HN 0.767 nan 8.250 nan 0.000 0.517 30 T N -2.328 112.227 114.554 0.001 0.000 2.312 30 T HA 0.144 4.494 4.350 0.000 0.000 0.175 30 T C 1.582 176.275 174.700 -0.011 0.000 0.727 30 T CA -0.521 61.577 62.100 -0.005 0.000 1.333 30 T CB -0.437 68.429 68.868 -0.003 0.000 2.928 30 T HN -0.081 nan 8.240 nan 0.000 0.403 31 L N 1.522 122.737 121.223 -0.014 0.000 2.191 31 L HA 0.090 4.431 4.340 0.000 0.000 0.212 31 L C 1.343 178.192 176.870 -0.035 0.000 1.103 31 L CA 1.080 55.906 54.840 -0.023 0.000 0.769 31 L CB -0.579 41.467 42.059 -0.022 0.000 0.908 31 L HN 0.430 nan 8.230 nan 0.000 0.438 32 N N -0.586 118.097 118.700 -0.028 0.000 2.321 32 N HA -0.008 4.732 4.740 0.000 0.000 0.242 32 N C 1.150 176.641 175.510 -0.031 0.000 1.141 32 N CA 0.076 53.101 53.050 -0.042 0.000 0.864 32 N CB 0.533 39.005 38.487 -0.026 0.000 1.100 32 N HN 0.329 nan 8.380 nan 0.000 0.510 33 E N 0.649 120.834 120.200 -0.024 0.000 2.046 33 E HA -0.054 4.296 4.350 0.000 0.000 0.190 33 E C 0.398 176.982 176.600 -0.027 0.000 0.982 33 E CA 0.558 56.951 56.400 -0.012 0.000 0.800 33 E CB 0.202 29.897 29.700 -0.008 0.000 0.756 33 E HN 0.216 nan 8.360 nan 0.000 0.449 34 N N 0.701 119.372 118.700 -0.049 0.000 2.444 34 N HA 0.020 4.760 4.740 0.000 0.000 0.271 34 N C 0.938 176.374 175.510 -0.124 0.000 1.069 34 N CA -0.148 52.862 53.050 -0.066 0.000 0.965 34 N CB 0.859 39.312 38.487 -0.057 0.000 1.092 34 N HN 0.139 nan 8.380 nan 0.000 0.476 35 I N 5.311 125.790 120.570 -0.152 0.000 2.179 35 I HA -0.138 4.033 4.170 0.000 0.000 0.242 35 I C -0.804 175.119 176.117 -0.323 0.000 1.088 35 I CA 0.829 61.946 61.300 -0.305 0.000 1.357 35 I CB -0.987 36.819 38.000 -0.323 0.000 1.051 35 I HN 0.522 nan 8.210 nan 0.000 0.409 36 P HA -0.179 nan 4.420 nan 0.000 0.215 36 P C 0.736 177.931 177.300 -0.175 0.000 1.157 36 P CA 1.208 64.198 63.100 -0.184 0.000 0.868 36 P CB -0.036 31.599 31.700 -0.107 0.000 0.788 40 I N 2.223 122.668 120.570 -0.208 0.000 2.179 40 I HA -0.278 3.892 4.170 0.000 0.000 0.242 40 I C 2.654 178.709 176.117 -0.104 0.000 1.088 40 I CA 2.316 63.533 61.300 -0.139 0.000 1.357 40 I CB -0.144 37.791 38.000 -0.108 0.000 1.051 40 I HN 0.335 nan 8.210 nan 0.000 0.409 41 S N 1.222 116.864 115.700 -0.096 0.000 2.382 41 S HA -0.153 4.317 4.470 0.000 0.000 0.228 41 S C 2.029 176.603 174.600 -0.043 0.000 1.027 41 S CA 0.934 59.101 58.200 -0.055 0.000 0.991 41 S CB -0.929 62.237 63.200 -0.058 0.000 0.823 41 S HN 0.387 nan 8.310 nan 0.000 0.469 42 L N 1.076 122.255 121.223 -0.073 0.000 2.012 42 L HA -0.127 4.213 4.340 0.000 0.000 0.210 42 L C 3.101 179.987 176.870 0.028 0.000 1.073 42 L CA 2.045 56.869 54.840 -0.027 0.000 0.748 42 L CB -0.613 41.422 42.059 -0.041 0.000 0.891 42 L HN 0.373 nan 8.230 nan 0.000 0.431 43 E N 0.522 120.759 120.200 0.061 0.000 2.077 43 E HA -0.227 4.123 4.350 0.000 0.000 0.193 43 E C 2.109 178.737 176.600 0.045 0.000 0.989 43 E CA 1.494 57.988 56.400 0.156 0.000 0.800 43 E CB 0.057 29.834 29.700 0.129 0.000 0.746 43 E HN 0.245 nan 8.360 nan 0.000 0.452 44 K N 0.062 120.472 120.400 0.017 0.000 2.097 44 K HA -0.183 4.137 4.320 0.000 0.000 0.206 44 K C 2.257 178.942 176.600 0.141 0.000 1.049 44 K CA 1.426 57.789 56.287 0.126 0.000 0.933 44 K CB -0.118 32.496 32.500 0.190 0.000 0.717 44 K HN 0.229 nan 8.250 nan 0.000 0.442 45 E N 0.650 120.879 120.200 0.047 0.000 2.072 45 E HA -0.173 4.177 4.350 0.000 0.000 0.191 45 E C 1.921 178.484 176.600 -0.062 0.000 0.985 45 E CA 0.968 57.378 56.400 0.015 0.000 0.801 45 E CB 0.002 29.696 29.700 -0.010 0.000 0.750 45 E HN 0.318 nan 8.360 nan 0.000 0.452 46 A N 0.911 123.615 122.820 -0.193 0.000 1.898 46 A HA -0.122 4.198 4.320 0.000 0.000 0.216 46 A C 2.163 179.510 177.584 -0.396 0.000 1.181 46 A CA 0.961 52.700 52.037 -0.497 0.000 0.620 46 A CB -0.606 17.701 19.000 -1.154 0.000 0.819 46 A HN 0.301 nan 8.150 nan 0.000 0.442 47 L N -0.971 120.140 121.223 -0.187 0.000 2.191 47 L HA -0.161 4.179 4.340 0.000 0.000 0.212 47 L C 2.761 179.687 176.870 0.094 0.000 1.103 47 L CA 1.001 55.802 54.840 -0.065 0.000 0.769 47 L CB -0.288 41.517 42.059 -0.422 0.000 0.908 47 L HN 0.439 nan 8.230 nan 0.000 0.438 48 A N -1.511 121.429 122.820 0.200 0.000 2.195 48 A HA 0.037 4.357 4.320 0.000 0.000 0.210 48 A C 1.344 178.998 177.584 0.117 0.000 1.165 48 A CA 0.081 52.279 52.037 0.268 0.000 0.806 48 A CB -0.082 19.079 19.000 0.268 0.000 0.847 48 A HN 0.251 nan 8.150 nan 0.000 0.482 49 S N 0.384 116.107 115.700 0.038 0.000 2.562 49 S HA 0.204 4.675 4.470 0.000 0.000 0.281 49 S C 1.546 176.162 174.600 0.028 0.000 1.333 49 S CA 0.423 58.628 58.200 0.009 0.000 1.052 49 S CB 0.631 63.802 63.200 -0.049 0.000 0.884 49 S HN 0.618 nan 8.310 nan 0.000 0.506 50 T N 0.847 115.417 114.554 0.027 0.000 3.085 50 T HA 0.047 4.397 4.350 0.000 0.000 0.263 50 T C 0.381 175.094 174.700 0.023 0.000 1.127 50 T CA 0.191 62.310 62.100 0.031 0.000 1.103 50 T CB -0.225 68.660 68.868 0.028 0.000 0.921 50 T HN 0.565 nan 8.240 nan 0.000 0.510 51 D N 3.723 124.130 120.400 0.011 0.000 2.316 51 D HA 0.287 4.927 4.640 0.000 0.000 0.245 51 D C -1.981 174.332 176.300 0.022 0.000 1.171 51 D CA -2.225 51.780 54.000 0.008 0.000 0.856 51 D CB 1.354 42.149 40.800 -0.009 0.000 1.090 51 D HN 0.163 nan 8.370 nan 0.000 0.476 55 F N 1.382 121.246 119.950 -0.144 0.000 2.325 55 F HA -0.036 4.492 4.527 0.000 0.000 0.299 55 F C 2.392 178.032 175.800 -0.266 0.000 1.090 55 F CA 1.916 59.825 58.000 -0.153 0.000 1.392 55 F CB -0.058 38.891 39.000 -0.086 0.000 1.053 55 F HN 0.095 nan 8.300 nan 0.000 0.521 56 V N -0.184 119.572 119.914 -0.263 0.000 2.343 56 V HA -0.273 3.847 4.120 0.000 0.000 0.247 56 V C 2.078 178.118 176.094 -0.089 0.000 1.051 56 V CA 1.942 64.106 62.300 -0.227 0.000 1.036 56 V CB -0.636 31.028 31.823 -0.265 0.000 0.654 56 V HN 0.309 nan 8.190 nan 0.000 0.451 57 E N -0.130 120.027 120.200 -0.070 0.000 2.204 57 E HA -0.138 4.212 4.350 0.000 0.000 0.195 57 E C 2.111 178.714 176.600 0.004 0.000 0.990 57 E CA 0.914 57.296 56.400 -0.031 0.000 0.821 57 E CB -0.107 29.574 29.700 -0.032 0.000 0.750 57 E HN 0.496 nan 8.360 nan 0.000 0.477 58 L N 0.736 121.974 121.223 0.025 0.000 2.492 58 L HA 0.031 4.371 4.340 0.000 0.000 0.223 58 L C 0.612 177.522 176.870 0.067 0.000 1.132 58 L CA -0.010 54.879 54.840 0.082 0.000 0.850 58 L CB 0.282 42.425 42.059 0.141 0.000 0.966 58 L HN -0.065 nan 8.230 nan 0.000 0.454 59 S N -0.621 115.096 115.700 0.029 0.000 2.585 59 S HA 0.190 4.660 4.470 0.000 0.000 0.277 59 S C -0.252 174.350 174.600 0.003 0.000 1.241 59 S CA -0.685 57.519 58.200 0.006 0.000 1.041 59 S CB 1.899 65.096 63.200 -0.004 0.000 0.987 59 S HN 0.048 nan 8.310 nan 0.000 0.512 60 D N 0.642 121.043 120.400 0.000 0.000 2.432 60 D HA 0.309 4.949 4.640 0.000 0.000 0.258 60 D C 1.204 177.500 176.300 -0.008 0.000 1.146 60 D CA -0.325 53.675 54.000 -0.000 0.000 1.015 60 D CB 1.048 41.849 40.800 0.002 0.000 1.107 60 D HN 0.416 nan 8.370 nan 0.000 0.529 61 T N -0.192 114.357 114.554 -0.009 0.000 2.737 61 T HA -0.195 4.155 4.350 0.000 0.000 0.269 61 T C 0.842 175.533 174.700 -0.014 0.000 1.040 61 T CA 1.658 63.751 62.100 -0.012 0.000 1.142 61 T CB -0.193 68.668 68.868 -0.011 0.000 0.861 61 T HN 0.516 nan 8.240 nan 0.000 0.456 62 D N 1.200 121.592 120.400 -0.014 0.000 2.336 62 D HA 0.120 4.760 4.640 0.000 0.000 0.228 62 D C 0.523 176.811 176.300 -0.020 0.000 1.120 62 D CA -0.290 53.699 54.000 -0.017 0.000 0.839 62 D CB -0.737 40.054 40.800 -0.015 0.000 0.932 62 D HN 0.228 nan 8.370 nan 0.000 0.509 63 V N 1.014 120.918 119.914 -0.017 0.000 2.788 63 V HA 0.028 4.148 4.120 0.000 0.000 0.307 63 V C -0.214 175.865 176.094 -0.026 0.000 1.069 63 V CA 0.040 62.332 62.300 -0.013 0.000 1.173 63 V CB 0.482 32.306 31.823 0.001 0.000 0.925 63 V HN 0.097 nan 8.190 nan 0.000 0.492 64 I N 7.145 127.695 120.570 -0.033 0.000 2.465 64 I HA 0.420 4.590 4.170 0.000 0.000 0.291 64 I C -0.798 175.276 176.117 -0.073 0.000 1.014 64 I CA -0.503 60.736 61.300 -0.102 0.000 1.093 64 I CB 1.416 39.335 38.000 -0.135 0.000 1.267 64 I HN 0.787 nan 8.210 nan 0.000 0.431 65 Y N 6.642 126.750 120.300 -0.320 0.000 2.421 65 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 65 Y C -1.853 173.808 175.900 -0.398 0.000 0.996 65 Y CA -1.048 56.913 58.100 -0.232 0.000 1.046 65 Y CB 1.724 40.129 38.460 -0.093 0.000 1.226 65 Y HN 0.346 nan 8.280 nan 0.000 0.445 66 F N 4.777 124.324 119.950 -0.672 0.000 2.532 66 F HA 0.533 5.060 4.527 0.000 0.000 0.321 66 F C -0.568 174.786 175.800 -0.743 0.000 1.089 66 F CA -0.567 57.046 58.000 -0.644 0.000 0.926 66 F CB 1.896 40.383 39.000 -0.855 0.000 1.168 66 F HN 0.592 nan 8.300 nan 0.000 0.459 67 D N 0.981 121.287 120.400 -0.158 0.000 2.626 67 D HA 0.398 5.038 4.640 0.000 0.000 0.278 67 D C -2.742 173.574 176.300 0.028 0.000 1.211 67 D CA -2.082 51.907 54.000 -0.018 0.000 0.903 67 D CB 1.326 42.166 40.800 0.066 0.000 1.408 67 D HN 0.069 nan 8.370 nan 0.000 0.454 68 P HA 0.106 nan 4.420 nan 0.000 0.234 68 P C 0.556 177.889 177.300 0.055 0.000 1.167 68 P CA 0.684 63.757 63.100 -0.045 0.000 0.763 68 P CB 0.235 31.732 31.700 -0.339 0.000 0.835 69 S N -1.266 114.493 115.700 0.097 0.000 2.503 69 S HA 0.155 4.625 4.470 0.000 0.000 0.215 69 S C 0.708 175.361 174.600 0.088 0.000 1.003 69 S CA 0.043 58.315 58.200 0.120 0.000 0.910 69 S CB -0.153 63.156 63.200 0.181 0.000 0.790 69 S HN 0.106 nan 8.310 nan 0.000 0.514 70 L N 1.841 123.097 121.223 0.054 0.000 2.289 70 L HA 0.338 4.678 4.340 0.000 0.000 0.285 70 L C 1.534 178.415 176.870 0.019 0.000 1.049 70 L CA -0.269 54.575 54.840 0.007 0.000 0.804 70 L CB 1.145 43.169 42.059 -0.058 0.000 1.195 70 L HN 0.119 nan 8.230 nan 0.000 0.428 71 E N 1.294 121.501 120.200 0.011 0.000 2.110 71 E HA -0.122 4.228 4.350 0.000 0.000 0.193 71 E C 0.262 176.875 176.600 0.022 0.000 0.988 71 E CA 1.329 57.740 56.400 0.018 0.000 0.804 71 E CB 0.402 30.109 29.700 0.012 0.000 0.745 71 E HN 0.791 nan 8.360 nan 0.000 0.458 72 T N -1.741 112.811 114.554 -0.003 0.000 2.841 72 T HA 0.299 4.649 4.350 0.000 0.000 0.296 72 T C -0.676 173.964 174.700 -0.100 0.000 1.166 72 T CA -1.184 60.910 62.100 -0.010 0.000 1.007 72 T CB 1.663 70.516 68.868 -0.026 0.000 1.253 72 T HN 0.116 nan 8.240 nan 0.000 0.511 73 K N 1.247 121.507 120.400 -0.233 0.000 2.414 73 K HA 0.324 4.644 4.320 0.000 0.000 0.272 73 K C -0.338 176.068 176.600 -0.322 0.000 0.993 73 K CA -0.530 55.433 56.287 -0.540 0.000 0.964 73 K CB 0.300 32.110 32.500 -1.150 0.000 0.925 73 K HN 0.618 nan 8.250 nan 0.000 0.487 74 I N 2.099 122.506 120.570 -0.271 0.000 2.575 74 I HA 0.016 4.187 4.170 0.000 0.000 0.285 74 I C 0.074 176.093 176.117 -0.163 0.000 1.085 74 I CA -0.019 61.168 61.300 -0.187 0.000 1.403 74 I CB 0.822 38.709 38.000 -0.190 0.000 1.409 74 I HN 0.654 nan 8.210 nan 0.000 0.557 75 E N 4.357 124.485 120.200 -0.120 0.000 2.241 75 E HA 0.596 4.946 4.350 0.000 0.000 0.263 75 E C -0.443 176.121 176.600 -0.061 0.000 0.882 75 E CA -0.700 55.643 56.400 -0.095 0.000 0.769 75 E CB 2.026 31.670 29.700 -0.093 0.000 1.185 75 E HN 0.849 nan 8.360 nan 0.000 0.415 76 G N 1.384 110.156 108.800 -0.047 0.000 2.712 76 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 76 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 76 G C -0.036 174.850 174.900 -0.024 0.000 1.181 76 G CA -0.529 44.553 45.100 -0.031 0.000 0.762 76 G HN 0.490 nan 8.290 nan 0.000 0.641 77 L N 0.765 121.977 121.223 -0.019 0.000 2.083 77 L HA 0.094 4.434 4.340 0.000 0.000 0.209 77 L C 2.503 179.366 176.870 -0.012 0.000 1.083 77 L CA 3.028 57.858 54.840 -0.017 0.000 0.752 77 L CB -0.401 41.648 42.059 -0.016 0.000 0.899 77 L HN 0.885 nan 8.230 nan 0.000 0.433 78 E N -1.068 119.127 120.200 -0.009 0.000 2.077 78 E HA -0.288 4.062 4.350 0.000 0.000 0.193 78 E C 2.039 178.643 176.600 0.007 0.000 0.989 78 E CA 1.370 57.769 56.400 -0.002 0.000 0.800 78 E CB 0.065 29.763 29.700 -0.004 0.000 0.746 78 E HN 0.569 nan 8.360 nan 0.000 0.452 79 Q N 0.302 120.103 119.800 0.000 0.000 2.123 79 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 79 Q C 2.036 178.054 176.000 0.029 0.000 0.966 79 Q CA 0.771 56.577 55.803 0.005 0.000 0.845 79 Q CB -0.264 28.461 28.738 -0.022 0.000 0.907 79 Q HN 0.250 nan 8.270 nan 0.000 0.439 80 L N 0.496 121.728 121.223 0.014 0.000 2.046 80 L HA -0.129 4.211 4.340 0.000 0.000 0.208 80 L C 2.282 179.232 176.870 0.132 0.000 1.077 80 L CA 1.765 56.633 54.840 0.047 0.000 0.747 80 L CB -0.321 41.735 42.059 -0.005 0.000 0.896 80 L HN 0.104 nan 8.230 nan 0.000 0.432 81 R N -1.358 119.175 120.500 0.056 0.000 2.073 81 R HA -0.158 4.182 4.340 0.000 0.000 0.234 81 R C 2.041 178.390 176.300 0.081 0.000 1.134 81 R CA 2.015 58.143 56.100 0.047 0.000 0.952 81 R CB -0.466 29.839 30.300 0.008 0.000 0.850 81 R HN 0.376 nan 8.270 nan 0.000 0.433 82 T N 0.189 114.786 114.554 0.072 0.000 2.746 82 T HA -0.201 4.149 4.350 0.000 0.000 0.267 82 T C 1.326 176.080 174.700 0.089 0.000 1.039 82 T CA 1.566 63.705 62.100 0.065 0.000 1.142 82 T CB -0.467 68.433 68.868 0.053 0.000 0.866 82 T HN 0.377 nan 8.240 nan 0.000 0.444 83 Y N 0.630 120.922 120.300 -0.013 0.000 2.145 83 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 83 Y C 2.070 177.933 175.900 -0.062 0.000 1.145 83 Y CA 1.017 59.082 58.100 -0.058 0.000 1.148 83 Y CB -0.652 37.734 38.460 -0.124 0.000 0.981 83 Y HN 0.242 nan 8.280 nan 0.000 0.507 84 Y N 0.598 120.791 120.300 -0.179 0.000 2.242 84 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 84 Y C 2.489 178.281 175.900 -0.180 0.000 1.137 84 Y CA 1.867 59.827 58.100 -0.233 0.000 1.181 84 Y CB -0.271 38.126 38.460 -0.105 0.000 0.989 84 Y HN 0.047 nan 8.280 nan 0.000 0.527 85 K N -0.069 120.354 120.400 0.038 0.000 2.063 85 K HA -0.099 4.221 4.320 0.000 0.000 0.208 85 K C 1.415 177.981 176.600 -0.057 0.000 1.048 85 K CA 0.831 57.117 56.287 -0.002 0.000 0.928 85 K CB -0.714 31.791 32.500 0.008 0.000 0.713 85 K HN 0.311 nan 8.250 nan 0.000 0.442 89 L N 1.272 122.452 121.223 -0.072 0.000 2.418 89 L HA 0.809 5.149 4.340 0.000 0.000 0.274 89 L C -1.304 175.562 176.870 -0.007 0.000 1.135 89 L CA -1.022 53.783 54.840 -0.058 0.000 0.870 89 L CB -0.403 41.589 42.059 -0.112 0.000 1.154 89 L HN 0.431 nan 8.230 nan 0.000 0.462 90 P HA 0.460 nan 4.420 nan 0.000 0.274 90 P C -2.509 174.814 177.300 0.039 0.000 1.231 90 P CA -1.233 61.883 63.100 0.027 0.000 0.790 90 P CB -0.005 31.714 31.700 0.031 0.000 0.951 91 P HA 0.183 nan 4.420 nan 0.000 0.274 91 P C -0.435 176.929 177.300 0.107 0.000 1.246 91 P CA -0.349 62.802 63.100 0.085 0.000 0.795 91 P CB 0.372 32.138 31.700 0.111 0.000 1.006 92 A N 1.348 124.257 122.820 0.148 0.000 2.466 92 A HA 0.024 4.344 4.320 0.000 0.000 0.238 92 A C 1.217 178.906 177.584 0.174 0.000 1.074 92 A CA 0.009 52.150 52.037 0.172 0.000 0.774 92 A CB -0.378 18.777 19.000 0.258 0.000 1.015 92 A HN 0.551 nan 8.150 nan 0.000 0.498 93 D N 0.080 120.552 120.400 0.121 0.000 2.144 93 D HA -0.006 4.634 4.640 0.000 0.000 0.199 93 D C 0.468 176.899 176.300 0.220 0.000 0.984 93 D CA 2.466 56.553 54.000 0.146 0.000 0.834 93 D CB -0.160 40.730 40.800 0.151 0.000 0.955 93 D HN 0.900 nan 8.370 nan 0.000 0.465 94 H N -2.995 116.191 119.070 0.192 0.000 3.037 94 H HA 0.478 5.035 4.556 0.000 0.000 0.336 94 H C -1.176 174.338 175.328 0.310 0.000 1.323 94 H CA -1.353 54.750 56.048 0.092 0.000 1.159 94 H CB 0.462 30.191 29.762 -0.055 0.000 1.882 94 H HN -0.077 nan 8.280 nan 0.000 0.535 95 F N -1.073 119.069 119.950 0.320 0.000 2.662 95 F HA 0.750 5.277 4.527 0.000 0.000 0.312 95 F C -1.522 174.458 175.800 0.299 0.000 1.113 95 F CA -0.951 57.250 58.000 0.334 0.000 0.951 95 F CB 1.604 40.752 39.000 0.246 0.000 1.344 95 F HN 0.571 nan 8.300 nan 0.000 0.462 99 R N 2.030 122.601 120.500 0.119 0.000 3.251 99 R HA -0.134 4.206 4.340 0.000 0.000 0.249 99 R C -2.350 174.017 176.300 0.113 0.000 0.949 99 R CA -0.144 56.012 56.100 0.095 0.000 0.645 99 R CB -1.547 28.801 30.300 0.080 0.000 1.065 99 R HN 0.328 nan 8.270 nan 0.000 0.452 100 P HA 0.062 nan 4.420 nan 0.000 0.265 100 P C -0.102 177.243 177.300 0.077 0.000 1.193 100 P CA 0.196 63.368 63.100 0.121 0.000 0.765 100 P CB 1.005 32.720 31.700 0.025 0.000 0.823 101 V N 4.380 124.346 119.914 0.087 0.000 2.540 101 V HA 0.307 4.427 4.120 0.000 0.000 0.302 101 V C 0.144 176.262 176.094 0.039 0.000 1.035 101 V CA -0.684 61.644 62.300 0.047 0.000 0.873 101 V CB 2.301 34.147 31.823 0.038 0.000 0.992 101 V HN 0.273 nan 8.190 nan 0.000 0.428 102 V N 4.916 124.835 119.914 0.007 0.000 2.407 102 V HA 0.436 4.556 4.120 0.000 0.000 0.291 102 V C -0.385 175.705 176.094 -0.007 0.000 1.018 102 V CA -0.648 61.646 62.300 -0.009 0.000 0.842 102 V CB 1.609 33.392 31.823 -0.067 0.000 0.996 102 V HN 0.930 nan 8.190 nan 0.000 0.426 103 Q N 3.286 123.093 119.800 0.012 0.000 2.314 103 Q HA 0.626 4.966 4.340 0.000 0.000 0.259 103 Q C -0.940 175.080 176.000 0.033 0.000 0.951 103 Q CA -0.428 55.388 55.803 0.020 0.000 0.909 103 Q CB 2.397 31.152 28.738 0.027 0.000 1.236 103 Q HN 0.608 nan 8.270 nan 0.000 0.444 104 V N 1.660 121.594 119.914 0.033 0.000 2.435 104 V HA 0.779 4.899 4.120 0.000 0.000 0.290 104 V C -0.474 175.668 176.094 0.080 0.000 1.030 104 V CA -0.656 61.683 62.300 0.065 0.000 0.881 104 V CB 1.581 33.429 31.823 0.042 0.000 0.983 104 V HN 0.800 nan 8.190 nan 0.000 0.445 105 A N 3.840 126.728 122.820 0.112 0.000 2.569 105 A HA 0.630 4.950 4.320 0.000 0.000 0.282 105 A C 0.029 177.676 177.584 0.104 0.000 1.165 105 A CA -0.314 51.777 52.037 0.089 0.000 0.747 105 A CB 0.864 19.907 19.000 0.072 0.000 1.215 105 A HN 0.925 nan 8.150 nan 0.000 0.431 106 Q N 0.773 120.629 119.800 0.094 0.000 2.159 106 Q HA -0.333 4.007 4.340 0.000 0.000 0.399 106 Q C 0.708 176.771 176.000 0.104 0.000 0.621 106 Q CA 2.122 57.973 55.803 0.079 0.000 0.969 106 Q CB -0.755 28.008 28.738 0.042 0.000 2.401 106 Q HN 1.062 nan 8.270 nan 0.000 0.869 107 N N 1.273 119.998 118.700 0.041 0.000 2.327 107 N HA 0.203 4.944 4.740 0.000 0.000 0.231 107 N C -0.553 174.971 175.510 0.024 0.000 1.130 107 N CA 0.350 53.365 53.050 -0.059 0.000 0.845 107 N CB 0.489 38.892 38.487 -0.140 0.000 1.073 107 N HN 0.222 nan 8.380 nan 0.000 0.496 108 I N 0.670 121.371 120.570 0.218 0.000 2.545 108 I HA 0.543 4.714 4.170 0.000 0.000 0.292 108 I C -0.785 175.565 176.117 0.388 0.000 1.040 108 I CA -1.152 60.330 61.300 0.303 0.000 1.068 108 I CB 1.671 39.771 38.000 0.167 0.000 1.251 108 I HN 0.063 nan 8.210 nan 0.000 0.424 109 A N 6.433 129.508 122.820 0.426 0.000 2.332 109 A HA 0.696 5.016 4.320 0.000 0.000 0.300 109 A C -0.897 176.807 177.584 0.200 0.000 1.153 109 A CA -0.499 51.655 52.037 0.195 0.000 0.764 109 A CB 1.222 20.166 19.000 -0.092 0.000 1.174 109 A HN 0.363 nan 8.150 nan 0.000 0.467 110 V N 3.791 123.781 119.914 0.127 0.000 2.348 110 V HA 0.327 4.448 4.120 0.000 0.000 0.270 110 V C -0.261 175.890 176.094 0.094 0.000 1.037 110 V CA -0.328 62.039 62.300 0.112 0.000 0.872 110 V CB 0.794 32.657 31.823 0.067 0.000 1.002 110 V HN 0.771 nan 8.190 nan 0.000 0.464 111 L N 6.571 127.880 121.223 0.143 0.000 2.282 111 L HA 0.806 5.146 4.340 0.000 0.000 0.288 111 L C 0.301 177.248 176.870 0.128 0.000 1.033 111 L CA 0.451 55.384 54.840 0.156 0.000 0.807 111 L CB 1.724 43.932 42.059 0.248 0.000 1.209 111 L HN 0.803 nan 8.230 nan 0.000 0.423 112 T N 2.240 116.866 114.554 0.119 0.000 2.876 112 T HA 0.849 5.199 4.350 0.000 0.000 0.289 112 T C -0.611 174.193 174.700 0.173 0.000 1.014 112 T CA -0.544 61.563 62.100 0.011 0.000 0.986 112 T CB 1.339 70.179 68.868 -0.047 0.000 1.021 112 T HN 0.611 nan 8.240 nan 0.000 0.458 113 F N -0.684 119.234 119.950 -0.053 0.000 2.741 113 F HA 0.718 5.246 4.527 0.001 0.000 0.311 113 F C -1.345 174.470 175.800 0.025 0.000 1.149 113 F CA -1.457 56.543 58.000 0.000 0.000 0.930 113 F CB 0.728 39.745 39.000 0.027 0.000 1.312 113 F HN 0.540 nan 8.300 nan 0.000 0.450 114 N N 0.507 119.369 118.700 0.270 0.000 2.492 114 N HA 0.729 5.469 4.740 0.000 0.000 0.289 114 N C -1.930 173.864 175.510 0.474 0.000 1.133 114 N CA -0.729 52.474 53.050 0.255 0.000 0.961 114 N CB 1.861 40.456 38.487 0.179 0.000 1.186 114 N HN 0.731 nan 8.380 nan 0.000 0.493 115 L N 1.086 122.596 121.223 0.478 0.000 2.439 115 L HA 0.411 4.751 4.340 0.000 0.000 0.270 115 L C -1.696 175.447 176.870 0.455 0.000 0.972 115 L CA -0.586 54.583 54.840 0.548 0.000 0.836 115 L CB 1.651 44.128 42.059 0.698 0.000 1.255 115 L HN 0.469 nan 8.230 nan 0.000 0.404 116 D N 2.963 123.588 120.400 0.375 0.000 2.359 116 D HA 0.292 4.932 4.640 0.000 0.000 0.230 116 D C -0.547 175.899 176.300 0.244 0.000 1.118 116 D CA 0.304 54.440 54.000 0.227 0.000 0.844 116 D CB 1.634 42.584 40.800 0.250 0.000 1.059 116 D HN 0.357 nan 8.370 nan 0.000 0.493 117 S N 2.710 118.489 115.700 0.132 0.000 2.437 117 S HA 0.427 4.897 4.470 0.000 0.000 0.305 117 S C -1.188 173.326 174.600 -0.144 0.000 1.109 117 S CA -0.634 57.676 58.200 0.183 0.000 1.099 117 S CB 0.238 63.649 63.200 0.352 0.000 1.004 117 S HN 0.193 nan 8.310 nan 0.000 0.475 118 Y N 3.112 123.393 120.300 -0.031 0.000 2.328 118 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 118 Y C 0.031 175.853 175.900 -0.130 0.000 0.966 118 Y CA -0.696 57.292 58.100 -0.187 0.000 1.136 118 Y CB 1.679 39.745 38.460 -0.656 0.000 1.170 118 Y HN 0.463 nan 8.280 nan 0.000 0.470 119 L N 2.781 124.042 121.223 0.064 0.000 2.438 119 L HA 0.716 5.056 4.340 0.000 0.000 0.270 119 L C 0.474 177.384 176.870 0.068 0.000 0.972 119 L CA -0.117 54.764 54.840 0.068 0.000 0.831 119 L CB 0.493 42.593 42.059 0.069 0.000 1.273 119 L HN 1.058 nan 8.230 nan 0.000 0.405 120 S N 2.022 117.766 115.700 0.073 0.000 3.559 120 S HA 0.034 4.505 4.470 0.000 0.000 0.369 120 S C 1.058 175.705 174.600 0.078 0.000 0.987 120 S CA 2.029 60.270 58.200 0.068 0.000 1.187 120 S CB -2.407 60.822 63.200 0.049 0.000 0.914 120 S HN 2.670 nan 8.310 nan 0.000 0.480 121 D N -1.625 118.843 120.400 0.115 0.000 3.068 121 D HA -0.115 4.525 4.640 0.000 0.000 0.218 121 D C -0.065 176.312 176.300 0.128 0.000 1.145 121 D CA 2.175 56.256 54.000 0.134 0.000 0.896 121 D CB -1.992 38.863 40.800 0.092 0.000 1.105 121 D HN 1.630 nan 8.370 nan 0.000 0.423 122 K N -0.510 119.955 120.400 0.108 0.000 2.464 122 K HA 0.707 5.027 4.320 0.000 0.000 0.253 122 K C -0.938 175.635 176.600 -0.044 0.000 0.933 122 K CA -0.571 55.741 56.287 0.041 0.000 0.801 122 K CB 2.720 35.219 32.500 -0.002 0.000 1.271 122 K HN 0.411 nan 8.250 nan 0.000 0.430 123 V N 5.757 125.578 119.914 -0.156 0.000 2.481 123 V HA 0.505 4.625 4.120 0.000 0.000 0.286 123 V C -0.681 175.251 176.094 -0.270 0.000 1.042 123 V CA -0.588 61.451 62.300 -0.434 0.000 0.928 123 V CB 1.085 32.555 31.823 -0.588 0.000 0.986 123 V HN 0.648 nan 8.190 nan 0.000 0.462 124 I N 6.499 126.920 120.570 -0.248 0.000 2.418 124 I HA 0.464 4.634 4.170 0.000 0.000 0.287 124 I C -0.392 175.585 176.117 -0.232 0.000 1.008 124 I CA -0.743 60.405 61.300 -0.254 0.000 1.104 124 I CB 1.816 39.713 38.000 -0.173 0.000 1.264 124 I HN 0.490 nan 8.210 nan 0.000 0.438 125 K N 5.696 125.931 120.400 -0.276 0.000 2.234 125 K HA 0.442 4.762 4.320 0.000 0.000 0.277 125 K C -1.505 175.015 176.600 -0.132 0.000 1.038 125 K CA -0.350 55.880 56.287 -0.095 0.000 0.888 125 K CB 1.246 33.711 32.500 -0.058 0.000 1.091 125 K HN 0.349 nan 8.250 nan 0.000 0.467 126 W N 1.333 122.738 121.300 0.173 0.000 2.706 126 W HA 0.378 5.038 4.660 0.000 0.000 0.346 126 W C -0.002 176.580 176.519 0.105 0.000 1.071 126 W CA -0.821 56.650 57.345 0.210 0.000 1.206 126 W CB 1.111 30.794 29.460 0.371 0.000 1.413 126 W HN 0.365 nan 8.180 nan 0.000 0.542 127 N N 1.486 120.364 118.700 0.297 0.000 2.399 127 N HA 0.513 5.253 4.740 0.000 0.000 0.295 127 N C -1.441 173.931 175.510 -0.231 0.000 1.048 127 N CA -0.306 52.737 53.050 -0.012 0.000 0.886 127 N CB 1.958 40.403 38.487 -0.070 0.000 1.185 127 N HN 0.426 nan 8.380 nan 0.000 0.487 128 C N 1.117 120.012 119.300 -0.675 0.000 2.686 128 C HA 0.598 5.059 4.460 0.000 0.000 0.318 128 C C -0.760 173.701 174.990 -0.882 0.000 1.160 128 C CA -0.198 58.136 59.018 -1.140 0.000 1.396 128 C CB 0.797 27.235 27.740 -2.171 0.000 1.924 128 C HN 0.717 nan 8.230 nan 0.000 0.471 129 T N 5.484 119.650 114.554 -0.648 0.000 2.809 129 T HA 0.507 4.857 4.350 0.000 0.000 0.284 129 T C -0.965 173.555 174.700 -0.301 0.000 0.992 129 T CA -0.323 61.554 62.100 -0.372 0.000 0.957 129 T CB 1.138 69.855 68.868 -0.252 0.000 0.942 129 T HN 0.712 nan 8.240 nan 0.000 0.439 130 E N 2.126 122.239 120.200 -0.145 0.000 2.195 130 E HA 0.540 4.890 4.350 0.000 0.000 0.271 130 E C -0.876 175.757 176.600 0.054 0.000 0.923 130 E CA -0.782 55.584 56.400 -0.057 0.000 0.790 130 E CB 2.677 32.430 29.700 0.090 0.000 1.155 130 E HN 0.283 nan 8.360 nan 0.000 0.402 131 V N 3.539 123.462 119.914 0.014 0.000 2.378 131 V HA 0.278 4.398 4.120 0.000 0.000 0.288 131 V C -1.023 175.128 176.094 0.095 0.000 1.016 131 V CA -0.773 61.589 62.300 0.103 0.000 0.840 131 V CB 0.302 32.169 31.823 0.073 0.000 0.994 131 V HN 0.520 nan 8.190 nan 0.000 0.431 132 Y N 3.592 123.995 120.300 0.172 0.000 2.361 132 Y HA 0.655 5.206 4.550 0.001 0.000 0.332 132 Y C 0.469 176.575 175.900 0.343 0.000 1.101 132 Y CA -0.507 57.754 58.100 0.269 0.000 1.137 132 Y CB 1.485 40.145 38.460 0.334 0.000 1.207 132 Y HN 0.514 nan 8.280 nan 0.000 0.463 133 R N 2.930 123.662 120.500 0.387 0.000 2.562 133 R HA 0.442 4.782 4.340 0.000 0.000 0.298 133 R C -0.835 175.377 176.300 -0.147 0.000 0.961 133 R CA -0.963 55.212 56.100 0.127 0.000 0.881 133 R CB 1.101 31.423 30.300 0.037 0.000 1.159 133 R HN 0.758 nan 8.270 nan 0.000 0.450 134 R N 3.987 124.073 120.500 -0.692 0.000 2.210 134 R HA 0.146 4.486 4.340 0.000 0.000 0.338 134 R C -0.738 175.266 176.300 -0.493 0.000 1.062 134 R CA -0.414 55.019 56.100 -1.113 0.000 0.902 134 R CB 0.345 29.659 30.300 -1.642 0.000 1.050 134 R HN 0.611 nan 8.270 nan 0.000 0.461 135 N N 4.431 122.937 118.700 -0.324 0.000 2.379 135 N HA 0.134 4.875 4.740 0.000 0.000 0.260 135 N C -1.814 173.597 175.510 -0.166 0.000 1.254 135 N CA -1.847 51.094 53.050 -0.180 0.000 0.958 135 N CB 0.538 38.961 38.487 -0.106 0.000 1.208 135 N HN 0.358 nan 8.380 nan 0.000 0.532 136 P HA -0.074 nan 4.420 nan 0.000 0.222 136 P C 0.337 177.595 177.300 -0.070 0.000 1.147 136 P CA 1.063 64.113 63.100 -0.083 0.000 0.790 136 P CB 0.099 31.765 31.700 -0.057 0.000 0.780 137 D N -1.719 118.642 120.400 -0.064 0.000 2.336 137 D HA -0.059 4.582 4.640 0.000 0.000 0.229 137 D C 0.210 176.482 176.300 -0.047 0.000 1.061 137 D CA -0.088 53.887 54.000 -0.043 0.000 0.875 137 D CB -1.003 39.782 40.800 -0.026 0.000 0.904 137 D HN -0.042 nan 8.370 nan 0.000 0.525 138 N N -0.171 118.474 118.700 -0.092 0.000 2.878 138 N HA -0.176 4.564 4.740 0.000 0.000 0.247 138 N C -0.678 174.789 175.510 -0.071 0.000 1.021 138 N CA 0.565 53.553 53.050 -0.103 0.000 0.873 138 N CB -1.365 37.106 38.487 -0.027 0.000 1.128 138 N HN 0.552 nan 8.380 nan 0.000 0.571 139 Q N -0.653 119.110 119.800 -0.062 0.000 2.259 139 Q HA 0.255 4.595 4.340 0.000 0.000 0.249 139 Q C -0.340 175.636 176.000 -0.039 0.000 0.914 139 Q CA -0.230 55.593 55.803 0.032 0.000 0.904 139 Q CB 0.584 29.354 28.738 0.053 0.000 1.213 139 Q HN 0.162 nan 8.270 nan 0.000 0.428 140 W N 2.708 124.059 121.300 0.085 0.000 2.335 140 W HA 0.325 4.985 4.660 -0.000 0.000 0.307 140 W C 0.006 176.669 176.519 0.240 0.000 1.117 140 W CA -0.440 56.996 57.345 0.153 0.000 1.228 140 W CB 0.851 30.382 29.460 0.118 0.000 1.240 140 W HN 0.113 nan 8.180 nan 0.000 0.468 141 K N 4.171 124.805 120.400 0.389 0.000 2.375 141 K HA 0.494 4.814 4.320 0.000 0.000 0.249 141 K C -0.602 176.060 176.600 0.104 0.000 0.942 141 K CA -1.143 55.282 56.287 0.231 0.000 0.806 141 K CB 2.500 35.062 32.500 0.103 0.000 1.227 141 K HN 0.423 nan 8.250 nan 0.000 0.430 142 I N 3.748 124.251 120.570 -0.112 0.000 2.471 142 I HA 0.049 4.220 4.170 0.000 0.000 0.286 142 I C 1.681 177.740 176.117 -0.097 0.000 1.079 142 I CA 0.134 61.255 61.300 -0.298 0.000 1.398 142 I CB 0.328 38.123 38.000 -0.343 0.000 1.403 142 I HN 0.626 nan 8.210 nan 0.000 0.530 143 I N 2.168 122.699 120.570 -0.065 0.000 4.070 143 I HA 0.279 4.449 4.170 0.000 0.000 0.328 143 I C 0.368 176.475 176.117 -0.018 0.000 1.298 143 I CA 0.247 61.535 61.300 -0.020 0.000 1.173 143 I CB 0.471 38.474 38.000 0.006 0.000 1.051 143 I HN 0.525 nan 8.210 nan 0.000 0.409 144 Q N 1.653 121.434 119.800 -0.032 0.000 2.320 144 Q HA 0.438 4.778 4.340 0.000 0.000 0.272 144 Q C -1.702 174.275 176.000 -0.040 0.000 1.023 144 Q CA -0.160 55.637 55.803 -0.011 0.000 0.855 144 Q CB 2.860 31.611 28.738 0.023 0.000 1.367 144 Q HN 0.221 nan 8.270 nan 0.000 0.406 145 T N 2.997 117.536 114.554 -0.024 0.000 2.881 145 T HA 0.437 4.788 4.350 0.000 0.000 0.290 145 T C -1.413 173.210 174.700 -0.129 0.000 1.000 145 T CA -0.426 61.602 62.100 -0.121 0.000 0.978 145 T CB 0.873 69.731 68.868 -0.017 0.000 0.997 145 T HN 0.558 nan 8.240 nan 0.000 0.443 146 H N 1.288 120.144 119.070 -0.357 0.000 3.078 146 H HA 0.394 4.951 4.556 0.000 0.000 0.319 146 H C -1.575 173.470 175.328 -0.471 0.000 0.995 146 H CA -0.807 55.075 56.048 -0.277 0.000 1.417 146 H CB 0.778 30.410 29.762 -0.217 0.000 1.598 146 H HN 0.587 nan 8.280 nan 0.000 0.515 147 W N 4.095 125.347 121.300 -0.079 0.000 2.433 147 W HA 0.444 5.104 4.660 0.000 0.000 0.315 147 W C -0.369 176.212 176.519 0.104 0.000 1.087 147 W CA -0.458 56.843 57.345 -0.073 0.000 1.205 147 W CB 1.824 31.123 29.460 -0.269 0.000 1.288 147 W HN 0.538 nan 8.180 nan 0.000 0.504 148 S N 1.534 117.465 115.700 0.385 0.000 2.588 148 S HA 0.565 5.035 4.470 0.000 0.000 0.275 148 S C -1.345 173.342 174.600 0.146 0.000 1.130 148 S CA -1.021 57.281 58.200 0.170 0.000 0.855 148 S CB 1.064 64.294 63.200 0.049 0.000 1.116 148 S HN 0.264 nan 8.310 nan 0.000 0.472 149 Y N 0.739 121.035 120.300 -0.006 0.000 2.336 149 Y HA 0.378 4.929 4.550 0.000 0.000 0.331 149 Y C 0.671 176.496 175.900 -0.125 0.000 1.211 149 Y CA -1.110 56.844 58.100 -0.243 0.000 1.346 149 Y CB 0.431 38.704 38.460 -0.312 0.000 1.271 149 Y HN 0.505 nan 8.280 nan 0.000 0.538 150 V N 4.168 124.105 119.914 0.038 0.000 2.479 150 V HA 0.018 4.139 4.120 0.000 0.000 0.281 150 V C 0.132 176.214 176.094 -0.019 0.000 1.031 150 V CA -1.033 61.271 62.300 0.007 0.000 1.038 150 V CB 0.008 31.831 31.823 0.000 0.000 0.981 150 V HN 0.736 nan 8.190 nan 0.000 0.478 151 K N 4.791 125.185 120.400 -0.011 0.000 3.730 151 K HA -0.179 4.141 4.320 0.000 0.000 0.276 151 K C -1.630 174.944 176.600 -0.044 0.000 0.904 151 K CA 0.554 56.826 56.287 -0.025 0.000 0.741 151 K CB -0.595 31.887 32.500 -0.031 0.000 1.542 151 K HN 0.646 nan 8.250 nan 0.000 0.446 152 P HA -0.146 nan 4.420 nan 0.000 0.221 152 P C 0.850 178.111 177.300 -0.065 0.000 1.150 152 P CA 1.202 64.266 63.100 -0.062 0.000 0.800 152 P CB 0.243 31.978 31.700 0.058 0.000 0.787 153 L N -2.336 118.867 121.223 -0.034 0.000 2.731 153 L HA 0.245 4.585 4.340 0.000 0.000 0.240 153 L C -0.140 176.710 176.870 -0.032 0.000 1.120 153 L CA -0.097 54.724 54.840 -0.032 0.000 0.913 153 L CB -0.249 41.801 42.059 -0.016 0.000 1.213 153 L HN -0.099 nan 8.230 nan 0.000 0.515 154 D N 0.000 120.381 120.400 -0.032 0.000 6.856 154 D HA 0.000 4.640 4.640 0.000 0.000 0.175 154 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 154 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683