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 2oq0_1_A DATA FIRST_RESID 12 DATA SEQUENCE VLQKRPVIVK VLSTTKPFEY ETPXXEKKIX FHATVATQTQ FFHVKVLNTS DATA SEQUENCE LKEKFNGKKI IIISDYLEYD SLLEVNEEST VSEAGPNQTF EVPNKIINRA DATA SEQUENCE KETLKIDILH KQASGNIVYG VFXLHKKTVN QKTTIYEIQD DRGKXDVVGT DATA SEQUENCE GQCHNIPCEE GDKLQLFCFR LRKKNQXSKL ISEXHSFIQI K 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.066 176.094 -0.047 0.000 1.182 12 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 12 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 13 L N 3.269 124.454 121.223 -0.063 0.000 2.584 13 L HA 0.226 4.566 4.340 0.000 0.000 0.272 13 L C 0.585 177.343 176.870 -0.188 0.000 1.195 13 L CA 0.536 55.309 54.840 -0.112 0.000 0.920 13 L CB 0.145 42.153 42.059 -0.085 0.000 1.173 13 L HN 0.737 nan 8.230 nan 0.000 0.489 14 Q N 2.508 122.093 119.800 -0.359 0.000 2.304 14 Q HA 0.044 4.384 4.340 0.000 0.000 0.260 14 Q C 0.556 176.264 176.000 -0.488 0.000 0.965 14 Q CA 0.079 55.584 55.803 -0.498 0.000 0.898 14 Q CB 1.416 29.637 28.738 -0.861 0.000 1.196 14 Q HN 0.350 nan 8.270 nan 0.000 0.402 15 K N 2.237 122.481 120.400 -0.259 0.000 2.078 15 K HA 0.154 4.474 4.320 0.000 0.000 0.203 15 K C -0.220 176.336 176.600 -0.074 0.000 1.043 15 K CA 0.782 56.985 56.287 -0.140 0.000 0.960 15 K CB 0.345 32.801 32.500 -0.073 0.000 0.761 15 K HN 0.544 nan 8.250 nan 0.000 0.448 16 R N 2.326 122.808 120.500 -0.031 0.000 2.561 16 R HA 0.016 4.356 4.340 0.000 0.000 0.347 16 R C -2.245 174.165 176.300 0.183 0.000 0.916 16 R CA -1.153 54.985 56.100 0.064 0.000 1.063 16 R CB -0.250 30.093 30.300 0.073 0.000 0.916 16 R HN 0.182 nan 8.270 nan 0.000 0.410 17 P HA -0.025 nan 4.420 nan 0.000 0.271 17 P C -0.511 176.844 177.300 0.092 0.000 1.216 17 P CA -0.248 62.951 63.100 0.165 0.000 0.776 17 P CB 0.777 32.530 31.700 0.088 0.000 0.881 18 V N 1.060 120.968 119.914 -0.011 0.000 2.483 18 V HA 0.538 4.658 4.120 0.000 0.000 0.295 18 V C -0.131 175.941 176.094 -0.035 0.000 1.035 18 V CA -0.697 61.553 62.300 -0.083 0.000 0.896 18 V CB 1.342 32.962 31.823 -0.339 0.000 0.986 18 V HN 0.293 nan 8.190 nan 0.000 0.447 19 I N 5.722 126.324 120.570 0.052 0.000 2.328 19 I HA 0.596 4.766 4.170 0.000 0.000 0.287 19 I C -0.199 176.082 176.117 0.274 0.000 1.012 19 I CA -0.685 60.694 61.300 0.132 0.000 1.195 19 I CB 1.585 39.692 38.000 0.180 0.000 1.350 19 I HN 0.746 nan 8.210 nan 0.000 0.464 20 V N 2.905 122.933 119.914 0.190 0.000 2.962 20 V HA 0.576 4.696 4.120 0.000 0.000 0.313 20 V C -0.607 175.556 176.094 0.115 0.000 1.099 20 V CA -1.025 61.429 62.300 0.257 0.000 0.971 20 V CB 1.965 33.869 31.823 0.135 0.000 1.028 20 V HN 0.725 nan 8.190 nan 0.000 0.430 21 K N 2.530 123.026 120.400 0.159 0.000 2.183 21 K HA 0.651 4.971 4.320 0.000 0.000 0.274 21 K C -0.983 175.658 176.600 0.070 0.000 1.009 21 K CA -0.612 55.674 56.287 -0.000 0.000 0.888 21 K CB 1.762 34.240 32.500 -0.037 0.000 1.078 21 K HN 0.724 nan 8.250 nan 0.000 0.459 22 V N 7.341 127.273 119.914 0.031 0.000 2.405 22 V HA 0.042 4.162 4.120 0.000 0.000 0.264 22 V C 1.209 177.372 176.094 0.115 0.000 1.048 22 V CA -0.116 62.249 62.300 0.108 0.000 0.966 22 V CB 0.639 32.534 31.823 0.119 0.000 1.015 22 V HN 0.852 nan 8.190 nan 0.000 0.477 23 L N 3.648 124.956 121.223 0.142 0.000 2.209 23 L HA 0.140 4.480 4.340 0.000 0.000 0.207 23 L C 0.887 177.830 176.870 0.123 0.000 1.094 23 L CA 0.710 55.617 54.840 0.110 0.000 0.790 23 L CB 0.017 42.131 42.059 0.092 0.000 0.932 23 L HN 0.844 nan 8.230 nan 0.000 0.447 24 S N -1.427 114.380 115.700 0.179 0.000 2.567 24 S HA 0.605 5.075 4.470 0.000 0.000 0.270 24 S C -0.534 174.223 174.600 0.262 0.000 1.152 24 S CA -0.640 57.679 58.200 0.198 0.000 0.835 24 S CB 2.030 65.355 63.200 0.208 0.000 1.115 24 S HN 0.101 nan 8.310 nan 0.000 0.459 25 T N -1.285 113.408 114.554 0.232 0.000 2.883 25 T HA 0.817 5.167 4.350 0.000 0.000 0.301 25 T C 0.026 174.839 174.700 0.188 0.000 1.158 25 T CA -0.358 61.890 62.100 0.247 0.000 1.007 25 T CB 1.228 70.188 68.868 0.153 0.000 1.186 25 T HN 1.293 nan 8.240 nan 0.000 0.499 26 T N -0.456 114.200 114.554 0.170 0.000 2.874 26 T HA 0.545 4.895 4.350 0.000 0.000 0.281 26 T C 0.130 174.840 174.700 0.016 0.000 0.994 26 T CA -0.922 61.220 62.100 0.071 0.000 1.015 26 T CB 0.547 69.350 68.868 -0.109 0.000 1.028 26 T HN 0.743 nan 8.240 nan 0.000 0.523 27 K N 1.634 122.043 120.400 0.014 0.000 2.276 27 K HA 0.291 4.611 4.320 0.000 0.000 0.259 27 K C -2.359 174.244 176.600 0.005 0.000 1.001 27 K CA -1.517 54.755 56.287 -0.025 0.000 0.927 27 K CB 0.047 32.565 32.500 0.030 0.000 0.969 27 K HN 0.450 nan 8.250 nan 0.000 0.490 28 P HA -0.018 nan 4.420 nan 0.000 0.267 28 P C -1.125 176.205 177.300 0.050 0.000 1.200 28 P CA 0.246 63.344 63.100 -0.003 0.000 0.772 28 P CB 0.285 31.971 31.700 -0.024 0.000 0.855 29 F N -1.439 118.436 119.950 -0.126 0.000 2.613 29 F HA 0.563 5.090 4.527 0.000 0.000 0.310 29 F C -0.492 175.328 175.800 0.034 0.000 1.085 29 F CA -1.523 56.422 58.000 -0.092 0.000 0.945 29 F CB 1.401 40.225 39.000 -0.292 0.000 1.298 29 F HN 0.177 nan 8.300 nan 0.000 0.455 30 E N 2.115 122.451 120.200 0.225 0.000 2.283 30 E HA 0.342 4.693 4.350 0.000 0.000 0.278 30 E C -1.629 175.166 176.600 0.325 0.000 1.027 30 E CA -0.572 55.913 56.400 0.141 0.000 0.843 30 E CB 1.020 30.780 29.700 0.100 0.000 1.062 30 E HN 0.706 nan 8.360 nan 0.000 0.401 31 Y N 0.612 120.947 120.300 0.058 0.000 2.602 31 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 31 Y C -0.829 175.112 175.900 0.068 0.000 1.029 31 Y CA -1.321 56.858 58.100 0.131 0.000 1.080 31 Y CB 1.075 39.628 38.460 0.155 0.000 1.284 31 Y HN 0.372 nan 8.280 nan 0.000 0.485 32 E N 1.871 122.172 120.200 0.168 0.000 2.113 32 E HA 0.348 4.698 4.350 0.000 0.000 0.273 32 E C -0.851 175.792 176.600 0.071 0.000 0.924 32 E CA -0.753 55.673 56.400 0.044 0.000 0.764 32 E CB 1.202 30.945 29.700 0.072 0.000 1.104 32 E HN 0.838 nan 8.360 nan 0.000 0.406 33 T N 1.738 116.283 114.554 -0.015 0.000 2.902 33 T HA 0.591 4.941 4.350 0.000 0.000 0.280 33 T C -1.687 173.012 174.700 -0.000 0.000 0.992 33 T CA -1.322 60.789 62.100 0.019 0.000 1.015 33 T CB 1.133 69.996 68.868 -0.008 0.000 1.044 33 T HN 0.318 nan 8.240 nan 0.000 0.520 38 K N 2.877 123.191 120.400 -0.142 0.000 2.235 38 K HA 0.546 4.866 4.320 0.000 0.000 0.266 38 K C -0.566 175.865 176.600 -0.282 0.000 0.980 38 K CA -0.419 55.747 56.287 -0.201 0.000 0.849 38 K CB 1.719 34.152 32.500 -0.111 0.000 1.098 38 K HN 0.382 nan 8.250 nan 0.000 0.445 39 K N 2.068 122.152 120.400 -0.527 0.000 2.409 39 K HA 0.573 4.893 4.320 0.000 0.000 0.252 39 K C -0.157 176.161 176.600 -0.471 0.000 1.036 39 K CA -0.989 54.985 56.287 -0.522 0.000 0.871 39 K CB 1.452 33.572 32.500 -0.634 0.000 1.374 39 K HN 0.204 nan 8.250 nan 0.000 0.459 43 H N 1.404 120.492 119.070 0.030 0.000 2.481 43 H HA 0.864 5.420 4.556 0.000 0.000 0.339 43 H C -0.586 174.849 175.328 0.179 0.000 1.131 43 H CA 0.062 56.127 56.048 0.027 0.000 1.301 43 H CB 1.818 31.594 29.762 0.023 0.000 1.476 43 H HN 1.001 nan 8.280 nan 0.000 0.529 44 A N 1.863 124.870 122.820 0.312 0.000 2.515 44 A HA 0.540 4.860 4.320 0.000 0.000 0.298 44 A C -0.616 177.200 177.584 0.387 0.000 1.059 44 A CA -0.686 51.564 52.037 0.355 0.000 0.698 44 A CB 1.485 20.669 19.000 0.307 0.000 1.289 44 A HN 0.598 nan 8.150 nan 0.000 0.404 45 T N 1.509 116.286 114.554 0.372 0.000 2.792 45 T HA 0.618 4.968 4.350 0.000 0.000 0.280 45 T C -0.153 174.710 174.700 0.272 0.000 0.990 45 T CA -0.279 62.006 62.100 0.309 0.000 0.960 45 T CB 1.006 70.032 68.868 0.263 0.000 0.939 45 T HN 1.564 nan 8.240 nan 0.000 0.439 46 V N 0.075 120.156 119.914 0.278 0.000 3.001 46 V HA 1.077 5.197 4.120 0.000 0.000 0.314 46 V C -0.776 175.503 176.094 0.307 0.000 1.099 46 V CA -1.301 61.161 62.300 0.271 0.000 0.989 46 V CB 1.600 33.571 31.823 0.247 0.000 1.040 46 V HN 1.114 nan 8.190 nan 0.000 0.434 47 A N 1.627 124.617 122.820 0.282 0.000 2.520 47 A HA 0.903 5.223 4.320 0.000 0.000 0.298 47 A C -0.076 177.693 177.584 0.309 0.000 1.051 47 A CA -0.029 52.165 52.037 0.261 0.000 0.690 47 A CB 1.633 20.747 19.000 0.190 0.000 1.281 47 A HN 1.769 nan 8.150 nan 0.000 0.402 48 T N -0.845 113.817 114.554 0.181 0.000 2.891 48 T HA 0.332 4.682 4.350 0.000 0.000 0.294 48 T C 0.925 175.508 174.700 -0.195 0.000 1.065 48 T CA 0.186 62.257 62.100 -0.048 0.000 0.936 48 T CB 0.281 69.090 68.868 -0.099 0.000 1.415 48 T HN 0.554 nan 8.240 nan 0.000 0.572 49 Q N 0.157 119.640 119.800 -0.528 0.000 2.369 49 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 49 Q C 1.926 177.839 176.000 -0.145 0.000 0.963 49 Q CA 1.399 57.020 55.803 -0.303 0.000 0.894 49 Q CB -0.079 28.437 28.738 -0.369 0.000 0.965 49 Q HN 0.940 nan 8.270 nan 0.000 0.475 50 T N -3.905 110.563 114.554 -0.143 0.000 2.958 50 T HA 0.095 4.445 4.350 0.000 0.000 0.256 50 T C 0.336 174.972 174.700 -0.106 0.000 0.983 50 T CA -0.372 61.666 62.100 -0.104 0.000 0.924 50 T CB 0.445 69.251 68.868 -0.105 0.000 1.136 50 T HN 0.258 nan 8.240 nan 0.000 0.506 51 Q N 0.295 120.013 119.800 -0.135 0.000 2.630 51 Q HA 0.590 4.930 4.340 0.000 0.000 0.295 51 Q C -1.721 174.142 176.000 -0.228 0.000 0.944 51 Q CA -1.349 54.323 55.803 -0.219 0.000 0.766 51 Q CB 1.159 29.644 28.738 -0.421 0.000 1.471 51 Q HN 0.315 nan 8.270 nan 0.000 0.416 52 F N -0.327 119.353 119.950 -0.450 0.000 2.538 52 F HA 0.888 5.415 4.527 0.000 0.000 0.325 52 F C -1.754 173.657 175.800 -0.649 0.000 1.066 52 F CA -1.082 56.671 58.000 -0.411 0.000 0.946 52 F CB 1.407 40.250 39.000 -0.262 0.000 1.199 52 F HN 0.439 nan 8.300 nan 0.000 0.473 53 F N 0.441 120.269 119.950 -0.205 0.000 2.569 53 F HA 0.434 4.961 4.527 0.000 0.000 0.312 53 F C -0.478 175.204 175.800 -0.195 0.000 1.109 53 F CA -0.940 56.873 58.000 -0.312 0.000 0.919 53 F CB 1.653 40.549 39.000 -0.175 0.000 1.211 53 F HN 0.568 nan 8.300 nan 0.000 0.446 54 H N 1.068 120.193 119.070 0.091 0.000 2.610 54 H HA 0.637 5.193 4.556 0.000 0.000 0.336 54 H C -0.798 174.582 175.328 0.087 0.000 1.087 54 H CA -0.477 55.589 56.048 0.030 0.000 1.405 54 H CB 1.225 30.793 29.762 -0.324 0.000 1.460 54 H HN 0.319 nan 8.280 nan 0.000 0.538 55 V N 3.420 123.486 119.914 0.254 0.000 2.577 55 V HA 0.224 4.345 4.120 0.000 0.000 0.303 55 V C -0.443 175.678 176.094 0.045 0.000 1.042 55 V CA -1.138 61.218 62.300 0.093 0.000 0.872 55 V CB 1.653 33.509 31.823 0.055 0.000 0.998 55 V HN 0.716 nan 8.190 nan 0.000 0.423 56 K N 3.244 123.600 120.400 -0.073 0.000 2.262 56 K HA 0.578 4.898 4.320 0.000 0.000 0.282 56 K C -0.831 175.476 176.600 -0.489 0.000 1.066 56 K CA -0.393 55.725 56.287 -0.280 0.000 0.901 56 K CB 1.634 33.974 32.500 -0.267 0.000 1.089 56 K HN 0.496 nan 8.250 nan 0.000 0.476 57 V N 5.919 125.347 119.914 -0.811 0.000 2.294 57 V HA 0.112 4.233 4.120 0.000 0.000 0.272 57 V C 0.931 176.533 176.094 -0.819 0.000 1.027 57 V CA -0.399 61.310 62.300 -0.985 0.000 0.823 57 V CB 0.476 31.208 31.823 -1.819 0.000 1.030 57 V HN 0.788 nan 8.190 nan 0.000 0.457 58 L N 2.219 123.141 121.223 -0.501 0.000 2.509 58 L HA 0.201 4.541 4.340 0.000 0.000 0.222 58 L C 1.032 177.782 176.870 -0.201 0.000 1.123 58 L CA 0.414 55.051 54.840 -0.337 0.000 0.856 58 L CB -0.039 41.881 42.059 -0.232 0.000 0.985 58 L HN 0.588 nan 8.230 nan 0.000 0.456 59 N N 0.451 119.032 118.700 -0.198 0.000 2.527 59 N HA 0.031 4.771 4.740 0.000 0.000 0.236 59 N C 1.075 176.568 175.510 -0.029 0.000 0.999 59 N CA 0.001 53.002 53.050 -0.083 0.000 0.935 59 N CB 1.157 39.621 38.487 -0.039 0.000 1.132 59 N HN 0.043 nan 8.380 nan 0.000 0.511 60 T N -0.751 113.817 114.554 0.023 0.000 3.072 60 T HA -0.129 4.221 4.350 0.000 0.000 0.266 60 T C 1.595 176.378 174.700 0.139 0.000 1.127 60 T CA 1.115 63.306 62.100 0.152 0.000 1.107 60 T CB -0.316 68.605 68.868 0.088 0.000 0.910 60 T HN 0.377 nan 8.240 nan 0.000 0.513 61 S N 1.030 116.781 115.700 0.087 0.000 2.595 61 S HA 0.138 4.608 4.470 0.000 0.000 0.235 61 S C 1.527 176.198 174.600 0.118 0.000 0.974 61 S CA 0.154 58.400 58.200 0.076 0.000 0.942 61 S CB -0.817 62.412 63.200 0.048 0.000 0.766 61 S HN 0.612 nan 8.310 nan 0.000 0.536 62 L N 0.581 121.922 121.223 0.196 0.000 2.607 62 L HA 0.317 4.657 4.340 0.000 0.000 0.228 62 L C 2.247 179.362 176.870 0.409 0.000 1.123 62 L CA -0.020 55.001 54.840 0.301 0.000 0.890 62 L CB -0.201 42.075 42.059 0.361 0.000 1.103 62 L HN 0.295 nan 8.230 nan 0.000 0.468 63 K N 1.534 122.075 120.400 0.234 0.000 2.059 63 K HA -0.267 4.053 4.320 0.000 0.000 0.212 63 K C 1.619 178.236 176.600 0.029 0.000 1.050 63 K CA 2.208 58.466 56.287 -0.047 0.000 0.927 63 K CB 0.014 32.410 32.500 -0.174 0.000 0.714 63 K HN 0.395 nan 8.250 nan 0.000 0.447 64 E N 0.396 120.628 120.200 0.053 0.000 2.110 64 E HA -0.180 4.170 4.350 0.000 0.000 0.193 64 E C 2.027 178.659 176.600 0.053 0.000 0.988 64 E CA 1.396 57.817 56.400 0.035 0.000 0.804 64 E CB -0.010 29.703 29.700 0.021 0.000 0.745 64 E HN 0.340 nan 8.360 nan 0.000 0.458 65 K N -0.010 120.449 120.400 0.098 0.000 2.211 65 K HA -0.070 4.250 4.320 0.000 0.000 0.203 65 K C 1.005 177.548 176.600 -0.095 0.000 1.050 65 K CA 0.824 57.112 56.287 0.002 0.000 0.945 65 K CB 0.033 32.532 32.500 -0.001 0.000 0.732 65 K HN 0.070 nan 8.250 nan 0.000 0.451 66 F N 1.263 121.244 119.950 0.052 0.000 2.660 66 F HA 0.033 4.560 4.527 0.000 0.000 0.302 66 F C 1.305 177.106 175.800 0.002 0.000 1.103 66 F CA -0.305 57.739 58.000 0.074 0.000 1.340 66 F CB -0.037 39.099 39.000 0.228 0.000 1.048 66 F HN 0.103 nan 8.300 nan 0.000 0.551 67 N N 0.588 119.335 118.700 0.080 0.000 2.520 67 N HA -0.047 4.693 4.740 0.000 0.000 0.185 67 N C 1.699 177.222 175.510 0.023 0.000 1.068 67 N CA 1.187 54.253 53.050 0.027 0.000 0.911 67 N CB -0.484 38.001 38.487 -0.003 0.000 0.961 67 N HN 0.258 nan 8.380 nan 0.000 0.446 68 G N -0.042 108.765 108.800 0.011 0.000 2.143 68 G HA2 -0.340 3.620 3.960 0.000 0.000 0.249 68 G HA3 -0.340 3.620 3.960 0.000 0.000 0.249 68 G C 0.759 175.642 174.900 -0.027 0.000 0.981 68 G CA 0.533 45.631 45.100 -0.003 0.000 0.665 68 G HN 0.504 nan 8.290 nan 0.000 0.528 69 K N -0.699 119.680 120.400 -0.034 0.000 2.365 69 K HA 0.096 4.416 4.320 0.000 0.000 0.197 69 K C 0.960 177.523 176.600 -0.061 0.000 1.042 69 K CA 0.690 56.952 56.287 -0.041 0.000 0.987 69 K CB 0.083 32.564 32.500 -0.031 0.000 0.779 69 K HN 0.254 nan 8.250 nan 0.000 0.484 70 K N 0.417 120.769 120.400 -0.080 0.000 2.480 70 K HA 0.328 4.648 4.320 0.000 0.000 0.258 70 K C -0.703 175.813 176.600 -0.140 0.000 0.990 70 K CA -0.930 55.296 56.287 -0.103 0.000 0.857 70 K CB 1.718 34.166 32.500 -0.088 0.000 1.384 70 K HN -0.177 nan 8.250 nan 0.000 0.446 71 I N 2.118 122.586 120.570 -0.171 0.000 2.474 71 I HA 0.251 4.421 4.170 0.000 0.000 0.287 71 I C 0.421 176.447 176.117 -0.151 0.000 1.048 71 I CA -0.223 60.954 61.300 -0.205 0.000 1.383 71 I CB 0.550 38.357 38.000 -0.322 0.000 1.412 71 I HN 0.449 nan 8.210 nan 0.000 0.531 72 I N 4.237 124.715 120.570 -0.152 0.000 2.797 72 I HA 0.649 4.819 4.170 0.000 0.000 0.307 72 I C -1.016 175.042 176.117 -0.099 0.000 1.033 72 I CA -0.858 60.349 61.300 -0.156 0.000 1.071 72 I CB 1.971 39.798 38.000 -0.288 0.000 1.255 72 I HN 0.274 nan 8.210 nan 0.000 0.445 73 I N 4.404 124.926 120.570 -0.079 0.000 2.389 73 I HA 0.439 4.609 4.170 0.000 0.000 0.288 73 I C -0.697 175.394 176.117 -0.043 0.000 0.999 73 I CA -0.407 60.869 61.300 -0.040 0.000 1.129 73 I CB 1.767 39.764 38.000 -0.006 0.000 1.288 73 I HN 0.432 nan 8.210 nan 0.000 0.444 74 I N 6.000 126.536 120.570 -0.056 0.000 2.354 74 I HA 0.395 4.565 4.170 0.000 0.000 0.292 74 I C 0.086 176.264 176.117 0.102 0.000 0.989 74 I CA 0.027 61.311 61.300 -0.026 0.000 1.188 74 I CB 1.549 39.459 38.000 -0.150 0.000 1.342 74 I HN 0.632 nan 8.210 nan 0.000 0.457 75 S N 2.637 118.451 115.700 0.190 0.000 2.704 75 S HA 0.509 4.979 4.470 0.000 0.000 0.296 75 S C -0.694 174.035 174.600 0.215 0.000 1.138 75 S CA -0.866 57.495 58.200 0.269 0.000 0.875 75 S CB 1.785 65.058 63.200 0.122 0.000 1.151 75 S HN 0.664 nan 8.310 nan 0.000 0.500 76 D N 0.256 120.678 120.400 0.038 0.000 2.689 76 D HA -0.141 4.499 4.640 0.000 0.000 0.237 76 D C -0.466 175.839 176.300 0.008 0.000 1.148 76 D CA 1.355 55.328 54.000 -0.044 0.000 0.656 76 D CB -2.035 38.766 40.800 0.001 0.000 1.050 76 D HN 0.677 nan 8.370 nan 0.000 0.426 77 Y N -2.146 118.149 120.300 -0.008 0.000 2.496 77 Y HA 0.718 5.268 4.550 0.000 0.000 0.331 77 Y C 0.471 176.382 175.900 0.018 0.000 1.140 77 Y CA -1.519 56.577 58.100 -0.007 0.000 1.166 77 Y CB 0.906 39.344 38.460 -0.038 0.000 1.249 77 Y HN -0.066 nan 8.280 nan 0.000 0.479 78 L N 1.894 123.227 121.223 0.184 0.000 2.343 78 L HA 0.465 4.805 4.340 0.000 0.000 0.275 78 L C -0.367 176.675 176.870 0.286 0.000 1.056 78 L CA -0.647 54.309 54.840 0.194 0.000 0.804 78 L CB 1.699 43.927 42.059 0.280 0.000 1.203 78 L HN 0.801 nan 8.230 nan 0.000 0.440 79 E N 2.509 122.873 120.200 0.274 0.000 2.241 79 E HA 0.492 4.842 4.350 0.000 0.000 0.263 79 E C -1.889 174.881 176.600 0.283 0.000 0.882 79 E CA -0.509 56.019 56.400 0.214 0.000 0.769 79 E CB 1.454 31.282 29.700 0.212 0.000 1.185 79 E HN 0.440 nan 8.360 nan 0.000 0.415 80 Y N 0.868 121.233 120.300 0.109 0.000 2.662 80 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 80 Y C -0.374 175.594 175.900 0.114 0.000 1.185 80 Y CA -1.188 56.969 58.100 0.094 0.000 1.074 80 Y CB 0.703 39.210 38.460 0.078 0.000 1.330 80 Y HN 0.402 nan 8.280 nan 0.000 0.458 81 D N 0.716 121.237 120.400 0.202 0.000 3.059 81 D HA -0.220 4.420 4.640 0.000 0.000 0.220 81 D C 0.252 176.605 176.300 0.088 0.000 1.169 81 D CA 1.878 55.965 54.000 0.145 0.000 0.902 81 D CB -1.395 39.510 40.800 0.175 0.000 1.116 81 D HN 0.926 nan 8.370 nan 0.000 0.417 82 S N -2.568 113.169 115.700 0.061 0.000 3.593 82 S HA -0.210 4.260 4.470 0.000 0.000 0.301 82 S C 0.106 174.730 174.600 0.039 0.000 1.209 82 S CA 1.156 59.384 58.200 0.046 0.000 0.878 82 S CB -1.445 61.784 63.200 0.048 0.000 1.000 82 S HN 0.633 nan 8.310 nan 0.000 0.578 83 L N -2.727 118.494 121.223 -0.003 0.000 2.397 83 L HA 0.910 5.250 4.340 0.000 0.000 0.251 83 L C -0.637 176.183 176.870 -0.084 0.000 1.064 83 L CA -1.211 53.631 54.840 0.003 0.000 0.859 83 L CB 0.844 42.932 42.059 0.047 0.000 1.468 83 L HN 0.018 nan 8.230 nan 0.000 0.411 84 L N 0.479 121.663 121.223 -0.066 0.000 2.334 84 L HA 0.661 5.001 4.340 0.000 0.000 0.276 84 L C -0.407 176.412 176.870 -0.085 0.000 1.014 84 L CA -0.446 54.347 54.840 -0.079 0.000 0.815 84 L CB 1.884 43.812 42.059 -0.218 0.000 1.268 84 L HN 0.792 nan 8.230 nan 0.000 0.428 85 E N 2.340 122.535 120.200 -0.008 0.000 2.129 85 E HA 0.420 4.770 4.350 0.000 0.000 0.268 85 E C -1.604 175.017 176.600 0.034 0.000 0.900 85 E CA -0.616 55.782 56.400 -0.003 0.000 0.755 85 E CB 1.973 31.751 29.700 0.130 0.000 1.117 85 E HN 0.341 nan 8.360 nan 0.000 0.410 86 V N 5.910 125.786 119.914 -0.063 0.000 2.350 86 V HA 0.253 4.374 4.120 0.000 0.000 0.276 86 V C -0.000 176.039 176.094 -0.092 0.000 1.028 86 V CA -0.595 61.684 62.300 -0.034 0.000 0.860 86 V CB 0.697 32.492 31.823 -0.047 0.000 0.990 86 V HN 0.743 nan 8.190 nan 0.000 0.453 87 N N 2.813 121.495 118.700 -0.029 0.000 3.201 87 N HA 0.339 5.079 4.740 0.000 0.000 0.344 87 N C 0.543 176.046 175.510 -0.011 0.000 1.465 87 N CA -0.905 52.120 53.050 -0.041 0.000 0.731 87 N CB 0.759 39.233 38.487 -0.021 0.000 1.677 87 N HN 0.327 nan 8.380 nan 0.000 0.631 88 E N -0.627 119.568 120.200 -0.008 0.000 2.268 88 E HA -0.118 4.232 4.350 0.000 0.000 0.195 88 E C 0.410 177.016 176.600 0.011 0.000 0.995 88 E CA 0.948 57.349 56.400 0.003 0.000 0.836 88 E CB -0.103 29.597 29.700 0.001 0.000 0.763 88 E HN 0.588 nan 8.360 nan 0.000 0.491 89 E N 0.357 120.565 120.200 0.012 0.000 2.435 89 E HA 0.032 4.382 4.350 0.000 0.000 0.195 89 E C 0.255 176.869 176.600 0.024 0.000 1.029 89 E CA -0.049 56.359 56.400 0.014 0.000 0.865 89 E CB 0.454 30.159 29.700 0.008 0.000 0.833 89 E HN -0.052 nan 8.360 nan 0.000 0.510 90 S N 0.427 116.149 115.700 0.037 0.000 2.600 90 S HA 0.239 4.709 4.470 0.000 0.000 0.265 90 S C 0.068 174.705 174.600 0.062 0.000 1.325 90 S CA -0.283 57.955 58.200 0.063 0.000 1.002 90 S CB 1.318 64.573 63.200 0.090 0.000 0.921 90 S HN -0.011 nan 8.310 nan 0.000 0.554 91 T N 1.735 116.333 114.554 0.074 0.000 2.824 91 T HA 0.565 4.915 4.350 0.000 0.000 0.282 91 T C -0.906 173.836 174.700 0.069 0.000 0.993 91 T CA -0.544 61.593 62.100 0.061 0.000 0.967 91 T CB 1.170 70.065 68.868 0.045 0.000 0.960 91 T HN 0.324 nan 8.240 nan 0.000 0.441 92 V N 3.057 123.007 119.914 0.060 0.000 2.531 92 V HA 0.801 4.921 4.120 0.000 0.000 0.301 92 V C -0.138 175.958 176.094 0.004 0.000 1.034 92 V CA -0.802 61.519 62.300 0.036 0.000 0.865 92 V CB 1.682 33.554 31.823 0.082 0.000 0.995 92 V HN 1.053 nan 8.190 nan 0.000 0.424 93 S N 2.792 118.477 115.700 -0.025 0.000 2.595 93 S HA 0.750 5.220 4.470 0.000 0.000 0.281 93 S C -0.937 173.631 174.600 -0.053 0.000 1.117 93 S CA -0.979 57.205 58.200 -0.027 0.000 0.873 93 S CB 2.160 65.354 63.200 -0.010 0.000 1.108 93 S HN 0.639 nan 8.310 nan 0.000 0.477 94 E N 1.541 121.712 120.200 -0.047 0.000 2.344 94 E HA 0.555 4.905 4.350 0.000 0.000 0.270 94 E C 0.197 176.770 176.600 -0.044 0.000 1.021 94 E CA -0.179 56.187 56.400 -0.057 0.000 0.887 94 E CB 0.505 30.177 29.700 -0.046 0.000 0.997 94 E HN 0.838 nan 8.360 nan 0.000 0.429 95 A N 3.023 125.812 122.820 -0.052 0.000 2.425 95 A HA 0.520 4.840 4.320 0.000 0.000 0.249 95 A C 0.852 178.418 177.584 -0.029 0.000 1.084 95 A CA 0.055 52.072 52.037 -0.033 0.000 0.781 95 A CB 0.232 19.212 19.000 -0.034 0.000 1.019 95 A HN 0.631 nan 8.150 nan 0.000 0.490 96 G N 1.492 110.284 108.800 -0.013 0.000 2.636 96 G HA2 0.380 4.340 3.960 0.000 0.000 0.246 96 G HA3 0.380 4.340 3.960 0.000 0.000 0.246 96 G C -1.320 173.572 174.900 -0.013 0.000 1.216 96 G CA -0.666 44.428 45.100 -0.010 0.000 0.854 96 G HN 0.495 nan 8.290 nan 0.000 0.572 97 P HA -0.140 nan 4.420 nan 0.000 0.216 97 P C 1.415 178.711 177.300 -0.006 0.000 1.154 97 P CA 1.122 64.214 63.100 -0.013 0.000 0.865 97 P CB 0.221 31.916 31.700 -0.008 0.000 0.789 98 N N -1.274 117.429 118.700 0.005 0.000 2.398 98 N HA -0.003 4.737 4.740 0.000 0.000 0.188 98 N C 0.921 176.450 175.510 0.032 0.000 1.122 98 N CA 0.470 53.529 53.050 0.016 0.000 0.866 98 N CB 0.054 38.551 38.487 0.016 0.000 0.970 98 N HN 0.386 nan 8.380 nan 0.000 0.462 99 Q N -0.074 119.744 119.800 0.031 0.000 2.201 99 Q HA 0.158 4.498 4.340 0.000 0.000 0.217 99 Q C -0.361 175.682 176.000 0.073 0.000 0.860 99 Q CA 0.027 55.872 55.803 0.069 0.000 0.984 99 Q CB 0.593 29.368 28.738 0.062 0.000 1.095 99 Q HN 0.037 nan 8.270 nan 0.000 0.477 100 T N 1.528 116.091 114.554 0.014 0.000 2.897 100 T HA 0.426 4.776 4.350 0.000 0.000 0.294 100 T C -0.391 174.327 174.700 0.031 0.000 1.004 100 T CA -0.152 61.898 62.100 -0.084 0.000 1.106 100 T CB 0.294 69.108 68.868 -0.091 0.000 0.949 100 T HN 0.175 nan 8.240 nan 0.000 0.520 101 F N -0.586 119.364 119.950 -0.001 0.000 2.664 101 F HA 0.763 5.290 4.527 0.000 0.000 0.317 101 F C -0.631 175.170 175.800 0.002 0.000 1.108 101 F CA -1.469 56.532 58.000 0.002 0.000 0.957 101 F CB 1.287 40.290 39.000 0.005 0.000 1.365 101 F HN 0.345 nan 8.300 nan 0.000 0.475 102 E N 1.296 121.669 120.200 0.289 0.000 2.179 102 E HA 0.518 4.868 4.350 0.000 0.000 0.275 102 E C -1.080 175.720 176.600 0.333 0.000 0.945 102 E CA -1.349 55.172 56.400 0.202 0.000 0.792 102 E CB 2.681 32.439 29.700 0.097 0.000 1.125 102 E HN 0.695 nan 8.360 nan 0.000 0.397 103 V N 1.537 121.619 119.914 0.279 0.000 2.509 103 V HA 0.450 4.570 4.120 0.000 0.000 0.284 103 V C -2.462 173.691 176.094 0.098 0.000 1.047 103 V CA -1.810 60.616 62.300 0.209 0.000 0.952 103 V CB 0.650 32.606 31.823 0.223 0.000 0.988 103 V HN 0.490 nan 8.190 nan 0.000 0.469 104 P HA 0.229 nan 4.420 nan 0.000 0.272 104 P C 0.750 178.058 177.300 0.014 0.000 1.223 104 P CA -0.192 62.925 63.100 0.027 0.000 0.784 104 P CB 0.426 32.132 31.700 0.010 0.000 0.923 105 N N 1.357 120.059 118.700 0.004 0.000 2.223 105 N HA -0.189 4.551 4.740 0.000 0.000 0.185 105 N C 1.579 177.074 175.510 -0.024 0.000 1.016 105 N CA 0.982 54.026 53.050 -0.010 0.000 0.863 105 N CB 0.053 38.534 38.487 -0.010 0.000 0.983 105 N HN 0.402 nan 8.380 nan 0.000 0.429 106 K N 0.833 121.221 120.400 -0.021 0.000 2.074 106 K HA -0.137 4.183 4.320 0.000 0.000 0.209 106 K C 1.956 178.533 176.600 -0.038 0.000 1.048 106 K CA 1.201 57.471 56.287 -0.028 0.000 0.926 106 K CB -0.017 32.471 32.500 -0.019 0.000 0.713 106 K HN 0.145 nan 8.250 nan 0.000 0.444 107 I N 0.469 121.023 120.570 -0.026 0.000 2.333 107 I HA -0.199 3.971 4.170 0.000 0.000 0.246 107 I C 2.101 178.168 176.117 -0.084 0.000 1.106 107 I CA 0.737 62.023 61.300 -0.023 0.000 1.411 107 I CB -0.047 37.962 38.000 0.015 0.000 1.082 107 I HN 0.152 nan 8.210 nan 0.000 0.420 108 I N 0.863 121.396 120.570 -0.062 0.000 2.208 108 I HA -0.325 3.845 4.170 0.000 0.000 0.245 108 I C 2.174 178.204 176.117 -0.144 0.000 1.097 108 I CA 1.290 62.538 61.300 -0.088 0.000 1.363 108 I CB -0.514 37.463 38.000 -0.038 0.000 1.051 108 I HN 0.326 nan 8.210 nan 0.000 0.413 109 N N 0.733 119.363 118.700 -0.117 0.000 2.084 109 N HA -0.209 4.531 4.740 0.000 0.000 0.190 109 N C 1.899 177.291 175.510 -0.197 0.000 1.030 109 N CA 1.231 54.204 53.050 -0.129 0.000 0.849 109 N CB -0.473 37.962 38.487 -0.086 0.000 1.012 109 N HN 0.303 nan 8.380 nan 0.000 0.423 110 R N 0.797 121.169 120.500 -0.213 0.000 2.091 110 R HA -0.037 4.303 4.340 0.000 0.000 0.238 110 R C 1.909 177.816 176.300 -0.655 0.000 1.136 110 R CA 1.416 57.351 56.100 -0.274 0.000 0.959 110 R CB -0.235 29.992 30.300 -0.122 0.000 0.856 110 R HN 0.195 nan 8.270 nan 0.000 0.437 111 A N 0.715 122.940 122.820 -0.993 0.000 2.070 111 A HA -0.138 4.182 4.320 0.000 0.000 0.220 111 A C 1.617 178.767 177.584 -0.724 0.000 1.159 111 A CA 1.356 52.442 52.037 -1.585 0.000 0.656 111 A CB -0.135 18.297 19.000 -0.946 0.000 0.800 111 A HN 0.318 nan 8.150 nan 0.000 0.453 112 K N -0.052 120.097 120.400 -0.419 0.000 2.358 112 K HA 0.117 4.437 4.320 0.000 0.000 0.197 112 K C -0.287 176.194 176.600 -0.199 0.000 1.025 112 K CA -0.147 56.000 56.287 -0.234 0.000 1.104 112 K CB 0.414 32.815 32.500 -0.165 0.000 0.855 112 K HN 0.564 nan 8.250 nan 0.000 0.531 113 E N 1.559 121.633 120.200 -0.211 0.000 2.392 113 E HA 0.027 4.377 4.350 0.000 0.000 0.264 113 E C -0.583 175.940 176.600 -0.128 0.000 1.024 113 E CA 0.500 56.812 56.400 -0.146 0.000 0.903 113 E CB 0.843 30.478 29.700 -0.108 0.000 0.963 113 E HN -0.094 nan 8.360 nan 0.000 0.432 114 T N 3.067 117.528 114.554 -0.155 0.000 2.829 114 T HA 0.304 4.654 4.350 0.000 0.000 0.280 114 T C -0.402 174.231 174.700 -0.111 0.000 0.999 114 T CA -0.800 61.175 62.100 -0.208 0.000 0.983 114 T CB 0.769 69.373 68.868 -0.440 0.000 0.968 114 T HN 0.130 nan 8.240 nan 0.000 0.446 115 L N 3.396 124.611 121.223 -0.014 0.000 2.426 115 L HA 0.277 4.617 4.340 0.000 0.000 0.271 115 L C 0.907 177.824 176.870 0.079 0.000 1.169 115 L CA 0.153 55.023 54.840 0.050 0.000 0.836 115 L CB 0.296 42.413 42.059 0.096 0.000 1.112 115 L HN 0.422 nan 8.230 nan 0.000 0.465 116 K N 3.735 124.171 120.400 0.060 0.000 2.295 116 K HA 0.136 4.456 4.320 0.000 0.000 0.270 116 K C 1.188 177.850 176.600 0.103 0.000 1.011 116 K CA -0.196 56.137 56.287 0.076 0.000 0.953 116 K CB 0.825 33.354 32.500 0.049 0.000 0.956 116 K HN 0.521 nan 8.250 nan 0.000 0.477 117 I N 1.692 122.333 120.570 0.117 0.000 2.493 117 I HA -0.280 3.890 4.170 0.000 0.000 0.254 117 I C 2.031 178.205 176.117 0.096 0.000 1.160 117 I CA 1.172 62.510 61.300 0.063 0.000 1.445 117 I CB -0.243 37.789 38.000 0.053 0.000 1.086 117 I HN 0.690 nan 8.210 nan 0.000 0.433 118 D N 1.488 121.971 120.400 0.138 0.000 2.144 118 D HA -0.198 4.443 4.640 0.000 0.000 0.200 118 D C 2.055 178.429 176.300 0.125 0.000 0.978 118 D CA 1.381 55.481 54.000 0.166 0.000 0.833 118 D CB -0.596 40.264 40.800 0.100 0.000 0.961 118 D HN 0.364 nan 8.370 nan 0.000 0.470 119 I N 0.523 121.141 120.570 0.081 0.000 2.179 119 I HA -0.240 3.930 4.170 0.000 0.000 0.242 119 I C 2.707 178.854 176.117 0.050 0.000 1.088 119 I CA 0.742 62.079 61.300 0.062 0.000 1.357 119 I CB -0.251 37.781 38.000 0.052 0.000 1.051 119 I HN -0.053 nan 8.210 nan 0.000 0.409 120 L N -0.254 120.980 121.223 0.018 0.000 2.127 120 L HA -0.268 4.072 4.340 0.000 0.000 0.211 120 L C 2.397 179.224 176.870 -0.072 0.000 1.089 120 L CA 1.549 56.361 54.840 -0.046 0.000 0.757 120 L CB -0.876 41.110 42.059 -0.121 0.000 0.899 120 L HN 0.326 nan 8.230 nan 0.000 0.434 121 H N -0.503 118.574 119.070 0.011 0.000 2.521 121 H HA -0.073 4.484 4.556 0.000 0.000 0.286 121 H C 1.666 177.000 175.328 0.010 0.000 1.034 121 H CA 0.871 56.922 56.048 0.004 0.000 1.278 121 H CB 0.256 30.017 29.762 -0.001 0.000 1.386 121 H HN 0.221 nan 8.280 nan 0.000 0.567 122 K N 0.062 120.532 120.400 0.116 0.000 2.358 122 K HA 0.060 4.380 4.320 0.000 0.000 0.200 122 K C 0.061 176.694 176.600 0.055 0.000 1.030 122 K CA -0.060 56.273 56.287 0.077 0.000 1.097 122 K CB 0.803 33.341 32.500 0.064 0.000 0.862 122 K HN 0.147 nan 8.250 nan 0.000 0.534 123 Q N 0.693 120.522 119.800 0.048 0.000 2.306 123 Q HA 0.273 4.613 4.340 0.000 0.000 0.241 123 Q C -0.209 175.815 176.000 0.040 0.000 0.948 123 Q CA -0.189 55.639 55.803 0.041 0.000 0.886 123 Q CB 0.995 29.756 28.738 0.039 0.000 1.227 123 Q HN 0.162 nan 8.270 nan 0.000 0.457 124 A N 1.772 124.617 122.820 0.041 0.000 2.520 124 A HA 0.109 4.429 4.320 0.000 0.000 0.245 124 A C 0.480 178.088 177.584 0.041 0.000 1.072 124 A CA 0.051 52.112 52.037 0.040 0.000 0.761 124 A CB 0.091 19.115 19.000 0.040 0.000 1.004 124 A HN 0.596 nan 8.150 nan 0.000 0.499 125 S N 1.488 117.211 115.700 0.039 0.000 2.546 125 S HA 0.405 4.875 4.470 0.000 0.000 0.290 125 S C 1.472 176.098 174.600 0.044 0.000 1.290 125 S CA 1.257 59.480 58.200 0.038 0.000 1.069 125 S CB -0.089 63.131 63.200 0.034 0.000 0.846 125 S HN 2.341 nan 8.310 nan 0.000 0.495 126 G N 4.482 113.311 108.800 0.048 0.000 2.218 126 G HA2 -0.201 3.760 3.960 0.000 0.000 0.216 126 G HA3 -0.201 3.760 3.960 0.000 0.000 0.216 126 G C 0.057 175.000 174.900 0.073 0.000 0.994 126 G CA -0.314 44.820 45.100 0.057 0.000 0.637 126 G HN 0.660 nan 8.290 nan 0.000 0.505 127 N N 1.062 119.805 118.700 0.072 0.000 2.518 127 N HA 0.340 5.080 4.740 0.000 0.000 0.266 127 N C 0.488 176.061 175.510 0.104 0.000 1.196 127 N CA 0.034 53.136 53.050 0.088 0.000 0.947 127 N CB 0.708 39.243 38.487 0.080 0.000 1.098 127 N HN 0.167 nan 8.380 nan 0.000 0.450 128 I N 2.025 122.676 120.570 0.134 0.000 2.472 128 I HA 0.188 4.358 4.170 0.000 0.000 0.290 128 I C 0.169 176.399 176.117 0.189 0.000 1.016 128 I CA -0.361 61.033 61.300 0.157 0.000 1.348 128 I CB 1.156 39.276 38.000 0.200 0.000 1.417 128 I HN 0.043 nan 8.210 nan 0.000 0.521 129 V N 7.336 127.343 119.914 0.155 0.000 2.588 129 V HA 0.395 4.515 4.120 0.000 0.000 0.304 129 V C -1.076 175.079 176.094 0.101 0.000 1.042 129 V CA -0.690 61.713 62.300 0.171 0.000 0.877 129 V CB 1.945 33.829 31.823 0.102 0.000 0.996 129 V HN 0.448 nan 8.190 nan 0.000 0.425 130 Y N 2.080 122.392 120.300 0.020 0.000 2.446 130 Y HA 0.909 5.459 4.550 0.000 0.000 0.345 130 Y C 0.626 176.489 175.900 -0.062 0.000 0.984 130 Y CA -0.197 57.838 58.100 -0.108 0.000 1.058 130 Y CB 2.578 40.842 38.460 -0.328 0.000 1.220 130 Y HN 0.877 nan 8.280 nan 0.000 0.455 131 G N 0.170 108.968 108.800 -0.003 0.000 2.349 131 G HA2 0.448 4.408 3.960 0.000 0.000 0.294 131 G HA3 0.448 4.408 3.960 0.000 0.000 0.294 131 G C -2.415 172.217 174.900 -0.445 0.000 1.380 131 G CA -0.821 44.123 45.100 -0.261 0.000 0.811 131 G HN 0.401 nan 8.290 nan 0.000 0.519 132 V N 0.801 120.290 119.914 -0.709 0.000 2.384 132 V HA 0.777 4.897 4.120 0.000 0.000 0.287 132 V C -0.723 174.927 176.094 -0.739 0.000 1.020 132 V CA -0.312 61.679 62.300 -0.515 0.000 0.850 132 V CB 0.346 31.976 31.823 -0.322 0.000 0.987 132 V HN 0.562 nan 8.190 nan 0.000 0.436 136 H N 3.404 122.490 119.070 0.026 0.000 2.344 136 H HA 0.328 4.884 4.556 0.000 0.000 0.307 136 H C -0.196 175.142 175.328 0.017 0.000 1.057 136 H CA 1.386 57.445 56.048 0.019 0.000 1.373 136 H CB 0.699 30.471 29.762 0.016 0.000 1.421 136 H HN 0.630 nan 8.280 nan 0.000 0.532 137 K N -0.051 120.522 120.400 0.288 0.000 2.551 137 K HA 0.320 4.640 4.320 0.000 0.000 0.269 137 K C -1.671 174.984 176.600 0.091 0.000 0.949 137 K CA -0.802 55.604 56.287 0.199 0.000 0.849 137 K CB 2.317 34.980 32.500 0.272 0.000 1.411 137 K HN 0.055 nan 8.250 nan 0.000 0.432 138 K N 2.136 122.554 120.400 0.030 0.000 2.507 138 K HA 0.378 4.698 4.320 0.000 0.000 0.251 138 K C -1.657 174.890 176.600 -0.089 0.000 0.943 138 K CA -0.520 55.733 56.287 -0.057 0.000 0.794 138 K CB 2.032 34.507 32.500 -0.041 0.000 1.188 138 K HN 0.647 nan 8.250 nan 0.000 0.428 139 T N 2.953 117.423 114.554 -0.139 0.000 2.788 139 T HA 0.239 4.590 4.350 0.000 0.000 0.296 139 T C -0.563 174.054 174.700 -0.140 0.000 1.009 139 T CA -0.563 61.474 62.100 -0.104 0.000 0.949 139 T CB 1.100 69.928 68.868 -0.068 0.000 0.946 139 T HN 0.247 nan 8.240 nan 0.000 0.453 140 V N 5.408 125.257 119.914 -0.108 0.000 2.368 140 V HA 0.266 4.387 4.120 0.000 0.000 0.266 140 V C 0.474 176.574 176.094 0.010 0.000 1.045 140 V CA -0.579 61.668 62.300 -0.088 0.000 0.899 140 V CB 0.092 31.848 31.823 -0.112 0.000 1.006 140 V HN 0.803 nan 8.190 nan 0.000 0.470 141 N N 2.830 121.575 118.700 0.075 0.000 2.593 141 N HA 0.276 5.016 4.740 0.000 0.000 0.304 141 N C 0.910 176.510 175.510 0.150 0.000 1.296 141 N CA -0.878 52.221 53.050 0.081 0.000 0.950 141 N CB 0.720 39.230 38.487 0.038 0.000 1.127 141 N HN 0.502 nan 8.380 nan 0.000 0.587 142 Q N 0.373 120.201 119.800 0.047 0.000 2.083 142 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 142 Q C 0.909 176.804 176.000 -0.174 0.000 0.969 142 Q CA 1.704 57.506 55.803 -0.002 0.000 0.838 142 Q CB 0.039 28.766 28.738 -0.018 0.000 0.900 142 Q HN 0.372 nan 8.270 nan 0.000 0.436 143 K N -0.639 119.612 120.400 -0.249 0.000 2.367 143 K HA 0.049 4.369 4.320 0.000 0.000 0.198 143 K C 0.699 177.000 176.600 -0.498 0.000 1.132 143 K CA 0.536 56.579 56.287 -0.405 0.000 0.941 143 K CB 0.964 33.361 32.500 -0.172 0.000 1.052 143 K HN 0.146 nan 8.250 nan 0.000 0.507 144 T N -1.066 113.408 114.554 -0.133 0.000 2.908 144 T HA 0.505 4.855 4.350 0.000 0.000 0.290 144 T C -0.597 174.268 174.700 0.275 0.000 1.034 144 T CA -0.662 61.506 62.100 0.113 0.000 1.010 144 T CB 1.905 70.802 68.868 0.049 0.000 1.068 144 T HN -0.105 nan 8.240 nan 0.000 0.481 145 T N 4.047 118.715 114.554 0.190 0.000 2.829 145 T HA 0.559 4.909 4.350 0.000 0.000 0.280 145 T C -0.421 174.130 174.700 -0.248 0.000 0.999 145 T CA -0.736 61.271 62.100 -0.155 0.000 0.983 145 T CB 0.744 69.316 68.868 -0.492 0.000 0.968 145 T HN 0.579 nan 8.240 nan 0.000 0.446 146 I N 3.950 124.355 120.570 -0.274 0.000 2.306 146 I HA 0.259 4.429 4.170 0.000 0.000 0.288 146 I C -0.761 175.200 176.117 -0.259 0.000 1.036 146 I CA -0.902 60.296 61.300 -0.171 0.000 1.221 146 I CB 0.067 38.023 38.000 -0.073 0.000 1.385 146 I HN 0.660 nan 8.210 nan 0.000 0.472 147 Y N 3.979 124.269 120.300 -0.017 0.000 2.425 147 Y HA 0.262 4.812 4.550 0.000 0.000 0.347 147 Y C 0.947 176.811 175.900 -0.059 0.000 0.976 147 Y CA -0.488 57.588 58.100 -0.040 0.000 1.190 147 Y CB 0.656 39.074 38.460 -0.070 0.000 1.136 147 Y HN 0.498 nan 8.280 nan 0.000 0.517 148 E N 5.740 125.989 120.200 0.082 0.000 2.052 148 E HA 0.284 4.634 4.350 0.000 0.000 0.283 148 E C -0.586 176.046 176.600 0.052 0.000 1.071 148 E CA -0.459 55.957 56.400 0.026 0.000 0.851 148 E CB 0.285 29.971 29.700 -0.024 0.000 1.066 148 E HN 0.705 nan 8.360 nan 0.000 0.396 149 I N 0.753 121.315 120.570 -0.013 0.000 2.577 149 I HA 0.480 4.650 4.170 0.000 0.000 0.300 149 I C -0.295 175.838 176.117 0.026 0.000 0.990 149 I CA -0.785 60.512 61.300 -0.006 0.000 1.283 149 I CB 1.365 39.281 38.000 -0.140 0.000 1.411 149 I HN 0.430 nan 8.210 nan 0.000 0.515 150 Q N 2.315 122.173 119.800 0.096 0.000 2.418 150 Q HA 0.397 4.737 4.340 0.000 0.000 0.282 150 Q C -1.999 174.075 176.000 0.123 0.000 1.044 150 Q CA -0.668 55.201 55.803 0.109 0.000 0.813 150 Q CB 2.644 31.475 28.738 0.155 0.000 1.428 150 Q HN 0.948 nan 8.270 nan 0.000 0.402 151 D N -0.470 119.994 120.400 0.106 0.000 2.798 151 D HA 0.138 4.778 4.640 0.000 0.000 0.308 151 D C 0.064 176.402 176.300 0.064 0.000 1.187 151 D CA -0.334 53.715 54.000 0.083 0.000 1.033 151 D CB -0.003 40.849 40.800 0.087 0.000 1.445 151 D HN 0.592 nan 8.370 nan 0.000 0.550 152 D N -0.985 119.442 120.400 0.045 0.000 2.351 152 D HA -0.115 4.525 4.640 0.000 0.000 0.216 152 D C 1.273 177.597 176.300 0.039 0.000 0.968 152 D CA 1.013 55.035 54.000 0.036 0.000 0.899 152 D CB -0.032 40.781 40.800 0.022 0.000 0.907 152 D HN 0.300 nan 8.370 nan 0.000 0.514 153 R N -0.977 119.554 120.500 0.051 0.000 2.373 153 R HA 0.480 4.820 4.340 0.000 0.000 0.221 153 R C 0.616 176.958 176.300 0.069 0.000 0.893 153 R CA 0.348 56.481 56.100 0.054 0.000 1.049 153 R CB 1.400 31.733 30.300 0.055 0.000 1.119 153 R HN 0.236 nan 8.270 nan 0.000 0.535 154 G N 0.461 109.309 108.800 0.080 0.000 2.317 154 G HA2 0.143 4.103 3.960 0.000 0.000 0.293 154 G HA3 0.143 4.103 3.960 0.000 0.000 0.293 154 G C -1.845 173.112 174.900 0.095 0.000 1.287 154 G CA -0.840 44.318 45.100 0.096 0.000 0.850 154 G HN 0.067 nan 8.290 nan 0.000 0.515 158 V N 1.236 121.151 119.914 0.002 0.000 2.448 158 V HA 0.497 4.617 4.120 0.000 0.000 0.295 158 V C -0.032 176.180 176.094 0.195 0.000 1.025 158 V CA -0.780 61.544 62.300 0.040 0.000 0.859 158 V CB 1.907 33.684 31.823 -0.076 0.000 0.988 158 V HN 0.380 nan 8.190 nan 0.000 0.431 159 V N 4.173 124.218 119.914 0.218 0.000 2.311 159 V HA 0.645 4.765 4.120 0.000 0.000 0.275 159 V C 0.781 177.053 176.094 0.296 0.000 1.022 159 V CA -0.261 62.160 62.300 0.202 0.000 0.830 159 V CB 1.358 33.252 31.823 0.119 0.000 1.012 159 V HN 0.953 nan 8.190 nan 0.000 0.452 160 G N 3.251 112.260 108.800 0.348 0.000 2.335 160 G HA2 0.660 4.620 3.960 0.000 0.000 0.316 160 G HA3 0.660 4.620 3.960 0.000 0.000 0.316 160 G C -0.092 174.965 174.900 0.262 0.000 1.129 160 G CA -0.223 45.106 45.100 0.382 0.000 0.899 160 G HN 0.716 nan 8.290 nan 0.000 0.448 161 T N -0.705 113.958 114.554 0.182 0.000 2.916 161 T HA 0.816 5.166 4.350 0.000 0.000 0.292 161 T C 1.040 175.826 174.700 0.144 0.000 1.064 161 T CA 0.358 62.539 62.100 0.134 0.000 1.011 161 T CB 1.579 70.480 68.868 0.055 0.000 1.152 161 T HN 2.137 nan 8.240 nan 0.000 0.510 162 G N 1.909 110.781 108.800 0.121 0.000 2.583 162 G HA2 -0.355 3.605 3.960 0.000 0.000 0.292 162 G HA3 -0.355 3.605 3.960 0.000 0.000 0.292 162 G C 1.044 176.068 174.900 0.206 0.000 1.203 162 G CA 0.848 46.032 45.100 0.139 0.000 0.987 162 G HN 1.240 nan 8.290 nan 0.000 0.554 163 Q N 0.097 120.033 119.800 0.226 0.000 2.437 163 Q HA -0.015 4.325 4.340 0.000 0.000 0.210 163 Q C 2.327 178.460 176.000 0.221 0.000 0.972 163 Q CA 2.360 58.320 55.803 0.261 0.000 0.903 163 Q CB -0.689 28.273 28.738 0.375 0.000 0.967 163 Q HN 0.686 nan 8.270 nan 0.000 0.486 164 C N 1.077 120.505 119.300 0.213 0.000 2.791 164 C HA 0.184 4.644 4.460 0.000 0.000 0.270 164 C C 1.021 176.217 174.990 0.344 0.000 1.257 164 C CA -0.643 58.510 59.018 0.225 0.000 1.699 164 C CB -1.424 26.451 27.740 0.225 0.000 1.904 164 C HN 0.504 nan 8.230 nan 0.000 0.603 165 H N 1.881 121.071 119.070 0.200 0.000 2.580 165 H HA 0.124 4.680 4.556 0.000 0.000 0.322 165 H C 0.392 175.812 175.328 0.153 0.000 1.082 165 H CA 0.696 56.842 56.048 0.163 0.000 1.383 165 H CB 0.310 30.128 29.762 0.093 0.000 1.450 165 H HN 0.269 nan 8.280 nan 0.000 0.505 166 N N 3.496 121.897 118.700 -0.498 0.000 2.758 166 N HA -0.211 4.529 4.740 0.000 0.000 0.248 166 N C -1.288 174.183 175.510 -0.065 0.000 1.076 166 N CA 0.455 53.262 53.050 -0.404 0.000 0.696 166 N CB -1.554 36.571 38.487 -0.603 0.000 0.979 166 N HN 0.556 nan 8.380 nan 0.000 0.550 167 I N 1.070 121.695 120.570 0.090 0.000 2.533 167 I HA 0.187 4.357 4.170 0.000 0.000 0.284 167 I C -1.559 174.596 176.117 0.064 0.000 1.109 167 I CA -1.523 59.818 61.300 0.069 0.000 1.412 167 I CB 0.540 38.550 38.000 0.016 0.000 1.396 167 I HN 0.119 nan 8.210 nan 0.000 0.543 168 P HA 0.179 nan 4.420 nan 0.000 0.267 168 P C -1.202 176.114 177.300 0.026 0.000 1.209 168 P CA -0.219 62.896 63.100 0.025 0.000 0.763 168 P CB 0.314 32.026 31.700 0.019 0.000 0.816 169 C N 1.282 120.603 119.300 0.035 0.000 3.303 169 C HA 0.742 5.202 4.460 0.000 0.000 0.340 169 C C -0.994 174.016 174.990 0.032 0.000 1.274 169 C CA -0.969 58.068 59.018 0.031 0.000 1.234 169 C CB 1.647 29.414 27.740 0.044 0.000 1.532 169 C HN 0.709 nan 8.230 nan 0.000 0.483 170 E N 0.165 120.377 120.200 0.020 0.000 2.392 170 E HA 0.564 4.914 4.350 0.000 0.000 0.269 170 E C -1.173 175.433 176.600 0.010 0.000 0.924 170 E CA -0.609 55.799 56.400 0.013 0.000 0.784 170 E CB 1.390 31.091 29.700 0.003 0.000 1.292 170 E HN 0.728 nan 8.360 nan 0.000 0.447 171 E N 0.009 120.208 120.200 -0.002 0.000 2.480 171 E HA 0.211 4.561 4.350 0.000 0.000 0.258 171 E C 0.521 177.105 176.600 -0.027 0.000 0.984 171 E CA 1.110 57.497 56.400 -0.021 0.000 0.930 171 E CB 0.419 30.087 29.700 -0.054 0.000 0.936 171 E HN 0.885 nan 8.360 nan 0.000 0.466 172 G N 3.548 112.333 108.800 -0.025 0.000 2.313 172 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 172 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 172 G C -0.065 174.827 174.900 -0.013 0.000 1.023 172 G CA -0.252 44.835 45.100 -0.023 0.000 0.626 172 G HN 0.571 nan 8.290 nan 0.000 0.503 173 D N 1.950 122.345 120.400 -0.009 0.000 2.472 173 D HA 0.366 5.007 4.640 0.000 0.000 0.237 173 D C 0.608 176.900 176.300 -0.014 0.000 1.141 173 D CA 0.582 54.575 54.000 -0.011 0.000 0.875 173 D CB 0.655 41.449 40.800 -0.009 0.000 1.192 173 D HN 0.361 nan 8.370 nan 0.000 0.450 174 K N 1.870 122.255 120.400 -0.025 0.000 2.211 174 K HA 0.379 4.699 4.320 0.000 0.000 0.275 174 K C -0.300 176.268 176.600 -0.054 0.000 1.024 174 K CA -0.572 55.694 56.287 -0.036 0.000 0.887 174 K CB 1.203 33.673 32.500 -0.049 0.000 1.084 174 K HN 0.250 nan 8.250 nan 0.000 0.463 175 L N 3.165 124.353 121.223 -0.060 0.000 2.296 175 L HA 0.287 4.627 4.340 0.000 0.000 0.286 175 L C 0.010 176.809 176.870 -0.119 0.000 1.023 175 L CA -0.602 54.174 54.840 -0.107 0.000 0.812 175 L CB 1.541 43.504 42.059 -0.159 0.000 1.223 175 L HN 0.545 nan 8.230 nan 0.000 0.421 176 Q N 4.230 123.943 119.800 -0.144 0.000 2.360 176 Q HA 0.486 4.826 4.340 0.000 0.000 0.254 176 Q C -1.349 174.482 176.000 -0.280 0.000 0.975 176 Q CA -0.497 55.176 55.803 -0.217 0.000 0.912 176 Q CB 1.102 29.751 28.738 -0.148 0.000 1.212 176 Q HN 0.574 nan 8.270 nan 0.000 0.452 177 L N 4.551 125.568 121.223 -0.344 0.000 2.295 177 L HA 0.509 4.849 4.340 0.000 0.000 0.285 177 L C -0.914 175.711 176.870 -0.407 0.000 1.035 177 L CA -0.669 53.994 54.840 -0.295 0.000 0.806 177 L CB 0.782 42.565 42.059 -0.461 0.000 1.214 177 L HN 0.606 nan 8.230 nan 0.000 0.426 178 F N 1.260 121.158 119.950 -0.087 0.000 2.449 178 F HA 0.322 4.849 4.527 0.000 0.000 0.342 178 F C 0.594 176.021 175.800 -0.622 0.000 1.127 178 F CA -0.806 56.876 58.000 -0.530 0.000 0.975 178 F CB 1.470 40.125 39.000 -0.574 0.000 1.146 178 F HN 0.559 nan 8.300 nan 0.000 0.444 179 C N 3.609 122.176 119.300 -1.222 0.000 4.533 179 C HA -0.235 4.225 4.460 0.000 0.000 0.304 179 C C -0.363 174.501 174.990 -0.209 0.000 1.316 179 C CA -0.769 57.869 59.018 -0.634 0.000 2.053 179 C CB -2.803 24.815 27.740 -0.203 0.000 1.242 179 C HN 0.581 nan 8.230 nan 0.000 0.758 180 F N 0.596 120.388 119.950 -0.263 0.000 2.377 180 F HA 0.624 5.151 4.527 0.000 0.000 0.328 180 F C 0.606 176.371 175.800 -0.059 0.000 1.094 180 F CA -0.278 57.650 58.000 -0.119 0.000 1.093 180 F CB 0.610 39.531 39.000 -0.132 0.000 1.214 180 F HN 0.270 nan 8.300 nan 0.000 0.518 181 R N 2.869 123.434 120.500 0.108 0.000 2.229 181 R HA 0.367 4.707 4.340 0.000 0.000 0.328 181 R C -1.267 175.084 176.300 0.084 0.000 1.009 181 R CA -0.352 55.797 56.100 0.080 0.000 0.864 181 R CB 0.359 30.685 30.300 0.043 0.000 1.085 181 R HN 0.745 nan 8.270 nan 0.000 0.453 182 L N 5.114 126.376 121.223 0.066 0.000 2.361 182 L HA 0.346 4.686 4.340 0.000 0.000 0.278 182 L C -0.388 176.504 176.870 0.037 0.000 1.113 182 L CA -0.000 54.862 54.840 0.037 0.000 0.849 182 L CB 0.353 42.429 42.059 0.028 0.000 1.155 182 L HN 0.690 nan 8.230 nan 0.000 0.452 183 R N 4.711 125.229 120.500 0.030 0.000 2.502 183 R HA 0.289 4.629 4.340 0.000 0.000 0.300 183 R C -1.052 175.266 176.300 0.030 0.000 0.984 183 R CA -0.648 55.471 56.100 0.032 0.000 0.882 183 R CB 1.291 31.611 30.300 0.033 0.000 1.180 183 R HN 0.463 nan 8.270 nan 0.000 0.444 184 K N 3.996 124.415 120.400 0.032 0.000 2.253 184 K HA 0.267 4.587 4.320 0.000 0.000 0.277 184 K C -1.207 175.410 176.600 0.028 0.000 1.053 184 K CA -0.392 55.916 56.287 0.034 0.000 0.892 184 K CB 0.881 33.403 32.500 0.036 0.000 1.102 184 K HN 0.503 nan 8.250 nan 0.000 0.469 185 K N 3.940 124.356 120.400 0.026 0.000 2.513 185 K HA 0.166 4.486 4.320 0.000 0.000 0.251 185 K C -0.970 175.641 176.600 0.018 0.000 0.939 185 K CA -0.473 55.826 56.287 0.020 0.000 0.793 185 K CB 0.889 33.400 32.500 0.019 0.000 1.241 185 K HN 0.693 nan 8.250 nan 0.000 0.431 186 N N 3.527 122.235 118.700 0.014 0.000 2.738 186 N HA -0.187 4.553 4.740 0.000 0.000 0.249 186 N C -1.068 174.448 175.510 0.010 0.000 1.047 186 N CA 1.441 54.497 53.050 0.010 0.000 0.707 186 N CB -0.900 37.592 38.487 0.008 0.000 0.937 186 N HN 0.908 nan 8.380 nan 0.000 0.545 190 K N 1.343 121.744 120.400 0.001 0.000 2.533 190 K HA 0.613 4.933 4.320 0.000 0.000 0.272 190 K C -1.475 175.113 176.600 -0.021 0.000 0.985 190 K CA -0.865 55.410 56.287 -0.020 0.000 0.876 190 K CB 1.703 34.211 32.500 0.014 0.000 1.452 190 K HN 0.406 nan 8.250 nan 0.000 0.439 191 L N 2.741 123.946 121.223 -0.029 0.000 2.275 191 L HA 0.462 4.802 4.340 0.000 0.000 0.288 191 L C -0.579 176.408 176.870 0.194 0.000 1.046 191 L CA -0.958 53.914 54.840 0.053 0.000 0.805 191 L CB 0.706 42.716 42.059 -0.082 0.000 1.193 191 L HN 0.334 nan 8.230 nan 0.000 0.426 192 I N 2.135 122.831 120.570 0.211 0.000 2.378 192 I HA 0.217 4.388 4.170 0.000 0.000 0.291 192 I C 0.558 176.709 176.117 0.056 0.000 0.992 192 I CA -0.384 61.009 61.300 0.156 0.000 1.154 192 I CB 1.717 39.756 38.000 0.065 0.000 1.315 192 I HN 0.612 nan 8.210 nan 0.000 0.448 193 S N 5.831 121.502 115.700 -0.048 0.000 2.572 193 S HA 0.383 4.854 4.470 0.000 0.000 0.279 193 S C -0.126 174.312 174.600 -0.270 0.000 1.341 193 S CA -0.317 57.564 58.200 -0.532 0.000 1.043 193 S CB 1.510 64.506 63.200 -0.341 0.000 0.887 193 S HN 0.637 nan 8.310 nan 0.000 0.516 197 S N 1.092 116.861 115.700 0.114 0.000 2.584 197 S HA 0.343 4.813 4.470 0.000 0.000 0.270 197 S C -0.609 174.120 174.600 0.214 0.000 1.346 197 S CA 0.010 58.194 58.200 -0.027 0.000 1.018 197 S CB 1.056 63.823 63.200 -0.721 0.000 0.899 197 S HN 0.270 nan 8.310 nan 0.000 0.542 198 F N 0.814 120.778 119.950 0.024 0.000 2.628 198 F HA 0.618 5.145 4.527 0.000 0.000 0.309 198 F C -1.730 174.188 175.800 0.196 0.000 1.108 198 F CA -1.205 56.722 58.000 -0.122 0.000 0.971 198 F CB 0.949 39.616 39.000 -0.554 0.000 1.279 198 F HN 0.429 nan 8.300 nan 0.000 0.441 199 I N 5.190 125.368 120.570 -0.653 0.000 2.498 199 I HA 0.443 4.613 4.170 0.000 0.000 0.290 199 I C -1.161 174.422 176.117 -0.889 0.000 1.032 199 I CA -0.620 60.364 61.300 -0.526 0.000 1.073 199 I CB 2.091 39.858 38.000 -0.389 0.000 1.251 199 I HN 0.655 nan 8.210 nan 0.000 0.426 200 Q N 5.867 125.385 119.800 -0.470 0.000 2.484 200 Q HA 0.671 5.011 4.340 0.000 0.000 0.285 200 Q C -1.186 174.736 176.000 -0.130 0.000 1.097 200 Q CA -0.997 54.635 55.803 -0.284 0.000 0.802 200 Q CB 2.635 31.308 28.738 -0.109 0.000 1.444 200 Q HN 0.530 nan 8.270 nan 0.000 0.429 201 I N 1.903 122.423 120.570 -0.083 0.000 2.556 201 I HA 0.087 4.257 4.170 0.000 0.000 0.284 201 I C 0.832 176.942 176.117 -0.012 0.000 1.114 201 I CA -0.371 60.899 61.300 -0.049 0.000 1.418 201 I CB 0.331 38.313 38.000 -0.030 0.000 1.394 201 I HN 0.528 nan 8.210 nan 0.000 0.552 202 K N 0.000 120.387 120.400 -0.021 0.000 2.780 202 K HA 0.000 4.320 4.320 0.000 0.000 0.191 202 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 202 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543