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 2ox0_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEFLK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.697 174.700 -0.005 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.875 68.868 0.011 0.000 0.612 8 L N 1.396 122.613 121.223 -0.011 0.000 2.360 8 L HA 0.860 5.204 4.340 0.006 0.000 0.271 8 L C 0.921 177.758 176.870 -0.054 0.000 1.057 8 L CA 0.043 54.869 54.840 -0.023 0.000 0.803 8 L CB 0.145 42.195 42.059 -0.016 0.000 1.207 8 L HN 0.902 nan 8.230 nan 0.000 0.445 9 N N 0.963 119.632 118.700 -0.052 0.000 2.688 9 N HA -0.123 4.621 4.740 0.006 0.000 0.258 9 N C -1.120 174.354 175.510 -0.059 0.000 1.016 9 N CA 0.809 53.820 53.050 -0.065 0.000 0.747 9 N CB -0.484 37.943 38.487 -0.101 0.000 0.895 9 N HN 0.711 nan 8.380 nan 0.000 0.543 10 P HA -0.150 nan 4.420 nan 0.000 0.219 10 P C 1.167 178.462 177.300 -0.008 0.000 1.146 10 P CA 1.628 64.717 63.100 -0.019 0.000 0.808 10 P CB -0.204 31.490 31.700 -0.009 0.000 0.779 11 S N -0.423 115.269 115.700 -0.014 0.000 2.522 11 S HA 0.233 4.706 4.470 0.006 0.000 0.227 11 S C 1.431 176.029 174.600 -0.003 0.000 0.986 11 S CA 0.520 58.715 58.200 -0.007 0.000 0.929 11 S CB -1.106 62.084 63.200 -0.017 0.000 0.769 11 S HN 0.267 nan 8.310 nan 0.000 0.529 12 A N 0.709 123.516 122.820 -0.022 0.000 2.832 12 A HA -0.173 4.151 4.320 0.006 0.000 0.280 12 A C 0.468 178.044 177.584 -0.013 0.000 1.464 12 A CA 0.722 52.742 52.037 -0.028 0.000 0.804 12 A CB -1.887 17.125 19.000 0.020 0.000 1.020 12 A HN 0.496 nan 8.150 nan 0.000 0.563 13 R N -0.632 119.854 120.500 -0.023 0.000 2.531 13 R HA 0.508 4.852 4.340 0.006 0.000 0.273 13 R C 0.571 176.865 176.300 -0.011 0.000 1.070 13 R CA -0.672 55.420 56.100 -0.014 0.000 1.112 13 R CB 0.256 30.541 30.300 -0.026 0.000 1.049 13 R HN 0.544 nan 8.270 nan 0.000 0.508 14 I N 3.304 123.881 120.570 0.011 0.000 2.598 14 I HA -0.020 4.154 4.170 0.006 0.000 0.284 14 I C 0.798 176.908 176.117 -0.013 0.000 1.140 14 I CA 0.734 62.047 61.300 0.022 0.000 1.420 14 I CB 0.264 38.283 38.000 0.031 0.000 1.387 14 I HN 0.211 nan 8.210 nan 0.000 0.553 15 M N 5.339 124.939 119.600 -0.001 0.000 2.478 15 M HA 0.412 4.895 4.480 0.006 0.000 0.327 15 M C -0.319 175.898 176.300 -0.137 0.000 1.187 15 M CA -0.401 54.824 55.300 -0.125 0.000 1.022 15 M CB 1.894 34.391 32.600 -0.171 0.000 1.629 15 M HN 0.445 nan 8.290 nan 0.000 0.461 16 T N 1.986 116.353 114.554 -0.312 0.000 2.841 16 T HA 0.701 5.055 4.350 0.006 0.000 0.283 16 T C -1.184 173.288 174.700 -0.379 0.000 1.000 16 T CA -0.411 61.569 62.100 -0.200 0.000 0.977 16 T CB 0.797 69.617 68.868 -0.080 0.000 0.979 16 T HN 0.294 nan 8.240 nan 0.000 0.446 17 F N 1.529 121.480 119.950 0.001 0.000 2.551 17 F HA 0.507 5.038 4.527 0.006 0.000 0.316 17 F C -0.658 175.083 175.800 -0.098 0.000 1.089 17 F CA -1.042 57.037 58.000 0.131 0.000 0.915 17 F CB 1.633 40.807 39.000 0.290 0.000 1.186 17 F HN 0.525 nan 8.300 nan 0.000 0.456 18 Y N 2.748 123.189 120.300 0.235 0.000 2.747 18 Y HA 0.329 4.882 4.550 0.006 0.000 0.362 18 Y C -2.237 173.681 175.900 0.030 0.000 1.026 18 Y CA -2.653 55.487 58.100 0.066 0.000 1.135 18 Y CB -0.160 38.313 38.460 0.021 0.000 1.175 18 Y HN 0.262 nan 8.280 nan 0.000 0.643 19 P HA 0.060 nan 4.420 nan 0.000 0.268 19 P C 0.318 177.539 177.300 -0.132 0.000 1.205 19 P CA -0.019 63.016 63.100 -0.108 0.000 0.771 19 P CB 1.122 32.487 31.700 -0.558 0.000 0.858 20 T N -0.610 113.906 114.554 -0.062 0.000 2.766 20 T HA 0.082 4.436 4.350 0.006 0.000 0.295 20 T C 1.270 175.924 174.700 -0.077 0.000 1.024 20 T CA -0.543 61.523 62.100 -0.057 0.000 1.018 20 T CB 0.272 69.133 68.868 -0.012 0.000 1.002 20 T HN 0.269 nan 8.240 nan 0.000 0.532 21 M N 1.352 120.924 119.600 -0.045 0.000 2.213 21 M HA 0.028 4.512 4.480 0.006 0.000 0.263 21 M C 2.426 178.761 176.300 0.059 0.000 1.062 21 M CA 2.258 57.564 55.300 0.010 0.000 1.105 21 M CB -1.495 31.129 32.600 0.040 0.000 1.385 21 M HN 0.948 nan 8.290 nan 0.000 0.417 22 E N 0.081 120.302 120.200 0.036 0.000 2.072 22 E HA -0.201 4.152 4.350 0.006 0.000 0.191 22 E C 1.846 178.473 176.600 0.045 0.000 0.985 22 E CA 1.760 58.186 56.400 0.043 0.000 0.801 22 E CB -1.096 28.624 29.700 0.034 0.000 0.750 22 E HN 0.822 nan 8.360 nan 0.000 0.452 23 E N -1.143 119.072 120.200 0.026 0.000 2.106 23 E HA -0.031 4.323 4.350 0.006 0.000 0.192 23 E C 1.886 178.474 176.600 -0.020 0.000 0.984 23 E CA 0.976 57.396 56.400 0.032 0.000 0.806 23 E CB -0.210 29.501 29.700 0.018 0.000 0.750 23 E HN 0.539 nan 8.360 nan 0.000 0.458 24 F N 1.903 121.676 119.950 -0.296 0.000 2.293 24 F HA -0.086 4.444 4.527 0.006 0.000 0.300 24 F C 2.043 177.808 175.800 -0.058 0.000 1.086 24 F CA 1.138 58.896 58.000 -0.403 0.000 1.375 24 F CB 0.101 38.747 39.000 -0.589 0.000 1.045 24 F HN -0.168 nan 8.300 nan 0.000 0.516 25 R N -0.275 120.230 120.500 0.008 0.000 2.083 25 R HA -0.178 4.166 4.340 0.006 0.000 0.237 25 R C 0.627 176.911 176.300 -0.026 0.000 1.137 25 R CA 1.223 57.323 56.100 0.000 0.000 0.951 25 R CB -0.818 29.510 30.300 0.046 0.000 0.851 25 R HN 0.134 nan 8.270 nan 0.000 0.434 26 N N 0.917 119.614 118.700 -0.004 0.000 2.469 26 N HA -0.043 4.701 4.740 0.006 0.000 0.239 26 N C 0.344 175.798 175.510 -0.093 0.000 1.053 26 N CA -0.068 52.962 53.050 -0.032 0.000 0.937 26 N CB 0.513 39.001 38.487 0.002 0.000 1.163 26 N HN -0.017 nan 8.380 nan 0.000 0.509 27 F N 3.571 123.271 119.950 -0.418 0.000 2.046 27 F HA -0.203 4.327 4.527 0.006 0.000 0.297 27 F C 2.072 177.515 175.800 -0.595 0.000 1.123 27 F CA 1.620 59.130 58.000 -0.816 0.000 1.199 27 F CB -0.303 37.986 39.000 -1.185 0.000 0.972 27 F HN 0.410 nan 8.300 nan 0.000 0.474 28 S N 0.229 115.629 115.700 -0.500 0.000 2.370 28 S HA -0.240 4.233 4.470 0.006 0.000 0.226 28 S C 2.090 176.482 174.600 -0.346 0.000 1.033 28 S CA 1.421 59.325 58.200 -0.495 0.000 1.011 28 S CB -0.479 62.591 63.200 -0.217 0.000 0.852 28 S HN 0.409 nan 8.310 nan 0.000 0.457 29 R N -0.494 119.905 120.500 -0.168 0.000 2.096 29 R HA -0.136 4.208 4.340 0.006 0.000 0.235 29 R C 2.118 178.441 176.300 0.037 0.000 1.127 29 R CA 1.400 57.511 56.100 0.019 0.000 0.968 29 R CB -0.367 29.994 30.300 0.102 0.000 0.861 29 R HN 0.466 nan 8.270 nan 0.000 0.440 30 Y N 0.402 120.575 120.300 -0.212 0.000 2.314 30 Y HA -0.108 4.446 4.550 0.006 0.000 0.293 30 Y C 1.829 177.559 175.900 -0.284 0.000 1.129 30 Y CA 0.971 58.959 58.100 -0.187 0.000 1.201 30 Y CB 0.151 38.577 38.460 -0.056 0.000 0.999 30 Y HN 0.044 nan 8.280 nan 0.000 0.541 31 I N -0.075 120.216 120.570 -0.464 0.000 2.226 31 I HA -0.279 3.894 4.170 0.006 0.000 0.245 31 I C 2.620 178.572 176.117 -0.274 0.000 1.100 31 I CA 1.481 62.509 61.300 -0.453 0.000 1.374 31 I CB -1.918 35.685 38.000 -0.663 0.000 1.057 31 I HN 0.267 nan 8.210 nan 0.000 0.413 32 A N 0.187 122.887 122.820 -0.200 0.000 1.908 32 A HA -0.292 4.031 4.320 0.006 0.000 0.218 32 A C 2.386 179.894 177.584 -0.127 0.000 1.181 32 A CA 1.751 53.754 52.037 -0.056 0.000 0.627 32 A CB -1.151 17.917 19.000 0.113 0.000 0.818 32 A HN 0.493 nan 8.150 nan 0.000 0.445 33 Y N 1.443 121.425 120.300 -0.529 0.000 2.114 33 Y HA -0.208 4.346 4.550 0.006 0.000 0.284 33 Y C 2.113 177.582 175.900 -0.718 0.000 1.143 33 Y CA 1.889 59.376 58.100 -1.023 0.000 1.135 33 Y CB -0.415 37.140 38.460 -1.508 0.000 0.980 33 Y HN 0.427 nan 8.280 nan 0.000 0.499 34 I N -1.497 118.492 120.570 -0.969 0.000 2.361 34 I HA -0.202 3.972 4.170 0.006 0.000 0.251 34 I C 1.840 177.682 176.117 -0.458 0.000 1.133 34 I CA 1.936 62.619 61.300 -1.028 0.000 1.413 34 I CB -0.660 36.656 38.000 -1.140 0.000 1.073 34 I HN 0.244 nan 8.210 nan 0.000 0.424 35 E N 1.829 121.876 120.200 -0.255 0.000 2.110 35 E HA -0.183 4.171 4.350 0.006 0.000 0.193 35 E C 2.432 178.981 176.600 -0.085 0.000 0.988 35 E CA 1.723 58.071 56.400 -0.086 0.000 0.804 35 E CB -0.143 29.441 29.700 -0.192 0.000 0.745 35 E HN 0.770 nan 8.360 nan 0.000 0.458 36 S N 0.824 116.400 115.700 -0.207 0.000 2.442 36 S HA -0.135 4.339 4.470 0.006 0.000 0.236 36 S C 1.711 176.214 174.600 -0.162 0.000 1.007 36 S CA 0.750 58.868 58.200 -0.137 0.000 0.965 36 S CB 0.025 63.172 63.200 -0.088 0.000 0.773 36 S HN 0.118 nan 8.310 nan 0.000 0.504 37 Q N 0.542 120.175 119.800 -0.279 0.000 2.360 37 Q HA 0.291 4.634 4.340 0.006 0.000 0.202 37 Q C 1.425 177.401 176.000 -0.040 0.000 0.915 37 Q CA 0.628 56.340 55.803 -0.152 0.000 0.943 37 Q CB 0.076 28.723 28.738 -0.151 0.000 1.064 37 Q HN 0.808 nan 8.270 nan 0.000 0.511 38 G N 0.492 109.281 108.800 -0.017 0.000 2.157 38 G HA2 -0.361 3.603 3.960 0.006 0.000 0.248 38 G HA3 -0.361 3.603 3.960 0.006 0.000 0.248 38 G C 1.049 175.811 174.900 -0.229 0.000 0.979 38 G CA 0.613 45.649 45.100 -0.107 0.000 0.650 38 G HN 0.476 nan 8.290 nan 0.000 0.529 39 A N 0.921 123.703 122.820 -0.063 0.000 1.908 39 A HA -0.096 4.227 4.320 0.006 0.000 0.218 39 A C 2.094 179.350 177.584 -0.548 0.000 1.181 39 A CA 2.348 54.336 52.037 -0.082 0.000 0.627 39 A CB -0.846 18.265 19.000 0.185 0.000 0.818 39 A HN 1.325 nan 8.150 nan 0.000 0.445 40 H N -0.484 117.987 119.070 -0.998 0.000 2.457 40 H HA -0.085 4.475 4.556 0.006 0.000 0.297 40 H C 1.818 176.772 175.328 -0.623 0.000 1.092 40 H CA 1.438 56.574 56.048 -1.521 0.000 1.309 40 H CB -0.579 28.641 29.762 -0.904 0.000 1.382 40 H HN 0.540 nan 8.280 nan 0.000 0.535 41 R N 0.707 120.713 120.500 -0.824 0.000 2.120 41 R HA 0.010 4.354 4.340 0.006 0.000 0.234 41 R C 2.587 178.770 176.300 -0.196 0.000 1.123 41 R CA 1.123 56.961 56.100 -0.438 0.000 0.975 41 R CB -0.168 29.898 30.300 -0.389 0.000 0.866 41 R HN 0.442 nan 8.270 nan 0.000 0.446 42 A N -0.168 122.546 122.820 -0.177 0.000 2.014 42 A HA 0.084 4.407 4.320 0.006 0.000 0.218 42 A C 1.782 179.403 177.584 0.061 0.000 1.163 42 A CA 1.384 53.408 52.037 -0.022 0.000 0.652 42 A CB -0.249 18.754 19.000 0.005 0.000 0.808 42 A HN 0.474 nan 8.150 nan 0.000 0.449 43 G N -2.750 106.070 108.800 0.034 0.000 2.217 43 G HA2 -0.116 3.848 3.960 0.006 0.000 0.246 43 G HA3 -0.116 3.848 3.960 0.006 0.000 0.246 43 G C -0.057 175.057 174.900 0.356 0.000 0.990 43 G CA 0.480 45.693 45.100 0.188 0.000 0.627 43 G HN 1.326 nan 8.290 nan 0.000 0.522 44 L N 0.081 121.495 121.223 0.319 0.000 2.513 44 L HA 0.887 5.230 4.340 0.006 0.000 0.261 44 L C -0.546 176.482 176.870 0.263 0.000 0.945 44 L CA -0.060 54.915 54.840 0.225 0.000 0.848 44 L CB 1.821 43.924 42.059 0.074 0.000 1.334 44 L HN 1.311 nan 8.230 nan 0.000 0.407 45 A N 3.863 126.840 122.820 0.262 0.000 2.498 45 A HA 0.766 5.090 4.320 0.006 0.000 0.298 45 A C -1.554 176.101 177.584 0.118 0.000 1.075 45 A CA -0.727 51.476 52.037 0.278 0.000 0.714 45 A CB 1.737 21.068 19.000 0.551 0.000 1.299 45 A HN 0.652 nan 8.150 nan 0.000 0.407 46 K N 1.179 121.652 120.400 0.122 0.000 2.182 46 K HA 0.673 4.997 4.320 0.006 0.000 0.262 46 K C -1.629 175.077 176.600 0.177 0.000 0.957 46 K CA -0.393 55.926 56.287 0.054 0.000 0.842 46 K CB 1.528 33.992 32.500 -0.061 0.000 1.099 46 K HN 0.439 nan 8.250 nan 0.000 0.438 47 V N 4.481 124.492 119.914 0.162 0.000 2.407 47 V HA 0.243 4.366 4.120 0.006 0.000 0.291 47 V C -0.587 175.482 176.094 -0.043 0.000 1.018 47 V CA -1.021 61.347 62.300 0.115 0.000 0.842 47 V CB 1.599 33.511 31.823 0.149 0.000 0.996 47 V HN 0.531 nan 8.190 nan 0.000 0.426 48 V N 8.208 127.955 119.914 -0.278 0.000 2.368 48 V HA 0.329 4.453 4.120 0.006 0.000 0.266 48 V C -1.791 174.090 176.094 -0.355 0.000 1.045 48 V CA -1.480 60.625 62.300 -0.326 0.000 0.899 48 V CB 1.331 32.797 31.823 -0.596 0.000 1.006 48 V HN 0.708 nan 8.190 nan 0.000 0.470 49 P HA 0.315 nan 4.420 nan 0.000 0.274 49 P C -2.683 174.309 177.300 -0.514 0.000 1.246 49 P CA -1.863 60.740 63.100 -0.829 0.000 0.795 49 P CB -0.007 31.175 31.700 -0.863 0.000 1.006 50 P HA 0.061 nan 4.420 nan 0.000 0.269 50 P C 0.938 178.188 177.300 -0.084 0.000 1.209 50 P CA -0.015 62.927 63.100 -0.263 0.000 0.776 50 P CB 0.502 32.049 31.700 -0.255 0.000 0.876 51 K N 2.031 122.418 120.400 -0.021 0.000 2.152 51 K HA -0.175 4.149 4.320 0.006 0.000 0.206 51 K C 1.527 178.153 176.600 0.044 0.000 1.048 51 K CA 1.744 58.044 56.287 0.022 0.000 0.933 51 K CB -0.282 32.230 32.500 0.020 0.000 0.721 51 K HN 0.520 nan 8.250 nan 0.000 0.447 52 E N -0.799 119.428 120.200 0.046 0.000 2.204 52 E HA -0.144 4.210 4.350 0.006 0.000 0.194 52 E C 0.501 177.162 176.600 0.101 0.000 0.989 52 E CA 0.364 56.801 56.400 0.062 0.000 0.824 52 E CB -0.211 29.527 29.700 0.063 0.000 0.756 52 E HN 0.240 nan 8.360 nan 0.000 0.477 53 W N 1.289 122.542 121.300 -0.078 0.000 2.287 53 W HA 0.437 5.100 4.660 0.006 0.000 0.313 53 W C -0.206 176.298 176.519 -0.026 0.000 1.267 53 W CA 0.058 57.369 57.345 -0.057 0.000 1.201 53 W CB 0.345 29.710 29.460 -0.158 0.000 1.196 53 W HN -0.189 nan 8.180 nan 0.000 0.536 54 K N 6.923 126.825 120.400 -0.831 0.000 2.535 54 K HA 0.372 4.695 4.320 0.006 0.000 0.251 54 K C -2.535 173.349 176.600 -1.192 0.000 0.942 54 K CA -0.994 54.800 56.287 -0.822 0.000 0.798 54 K CB 1.398 33.697 32.500 -0.336 0.000 1.267 54 K HN 0.449 nan 8.250 nan 0.000 0.434 55 P HA 0.084 nan 4.420 nan 0.000 0.240 55 P C -0.204 176.780 177.300 -0.528 0.000 1.190 55 P CA 0.384 62.888 63.100 -0.993 0.000 0.781 55 P CB 0.577 31.511 31.700 -1.277 0.000 0.931 56 R N -1.168 119.087 120.500 -0.408 0.000 2.561 56 R HA 0.537 4.880 4.340 0.006 0.000 0.266 56 R C 0.466 176.566 176.300 -0.332 0.000 1.091 56 R CA -0.213 55.674 56.100 -0.355 0.000 0.927 56 R CB 1.341 31.332 30.300 -0.514 0.000 1.240 56 R HN -0.218 nan 8.270 nan 0.000 0.449 57 A N 1.800 124.481 122.820 -0.232 0.000 1.898 57 A HA 0.025 4.349 4.320 0.006 0.000 0.216 57 A C 0.429 177.896 177.584 -0.195 0.000 1.181 57 A CA 1.650 53.588 52.037 -0.166 0.000 0.620 57 A CB -0.104 18.836 19.000 -0.099 0.000 0.819 57 A HN 0.714 nan 8.150 nan 0.000 0.442 58 S N -3.305 112.226 115.700 -0.281 0.000 2.550 58 S HA 0.587 5.061 4.470 0.006 0.000 0.270 58 S C -0.773 173.606 174.600 -0.368 0.000 1.145 58 S CA -0.564 57.489 58.200 -0.244 0.000 0.852 58 S CB 0.497 63.638 63.200 -0.098 0.000 1.119 58 S HN 0.221 nan 8.310 nan 0.000 0.465 59 Y N 0.737 121.014 120.300 -0.038 0.000 2.756 59 Y HA 0.321 4.875 4.550 0.006 0.000 0.300 59 Y C 0.726 176.571 175.900 -0.092 0.000 1.113 59 Y CA -0.587 57.475 58.100 -0.062 0.000 1.291 59 Y CB 0.209 38.565 38.460 -0.173 0.000 1.175 59 Y HN 0.617 nan 8.280 nan 0.000 0.534 60 D N 0.044 120.461 120.400 0.028 0.000 2.347 60 D HA -0.083 4.560 4.640 0.006 0.000 0.213 60 D C 0.793 177.104 176.300 0.019 0.000 0.985 60 D CA 0.916 54.924 54.000 0.013 0.000 0.879 60 D CB 0.070 40.868 40.800 -0.003 0.000 0.919 60 D HN 0.537 nan 8.370 nan 0.000 0.526 61 D N 0.056 120.473 120.400 0.028 0.000 2.501 61 D HA 0.022 4.665 4.640 0.006 0.000 0.226 61 D C 1.341 177.670 176.300 0.048 0.000 1.198 61 D CA -0.196 53.819 54.000 0.026 0.000 0.830 61 D CB -0.758 40.047 40.800 0.009 0.000 1.014 61 D HN 0.362 nan 8.370 nan 0.000 0.496 62 I N -3.978 116.639 120.570 0.079 0.000 4.081 62 I HA 0.325 4.499 4.170 0.006 0.000 0.333 62 I C 0.179 176.338 176.117 0.071 0.000 1.413 62 I CA -0.318 61.047 61.300 0.107 0.000 1.110 62 I CB 0.481 38.612 38.000 0.217 0.000 1.082 62 I HN -0.384 nan 8.210 nan 0.000 0.402 63 D N 2.161 122.589 120.400 0.046 0.000 2.218 63 D HA -0.156 4.488 4.640 0.006 0.000 0.204 63 D C 1.328 177.624 176.300 -0.007 0.000 0.976 63 D CA 1.261 55.273 54.000 0.019 0.000 0.853 63 D CB -0.081 40.726 40.800 0.013 0.000 0.939 63 D HN 0.426 nan 8.370 nan 0.000 0.481 64 D N -0.106 120.293 120.400 -0.001 0.000 2.347 64 D HA 0.010 4.653 4.640 0.006 0.000 0.213 64 D C 0.801 177.090 176.300 -0.018 0.000 0.985 64 D CA -0.170 53.825 54.000 -0.009 0.000 0.879 64 D CB -0.029 40.770 40.800 -0.001 0.000 0.919 64 D HN 0.179 nan 8.370 nan 0.000 0.526 65 L N 1.522 122.735 121.223 -0.017 0.000 2.578 65 L HA -0.050 4.293 4.340 0.006 0.000 0.279 65 L C -0.314 176.509 176.870 -0.078 0.000 1.227 65 L CA 0.174 54.999 54.840 -0.026 0.000 0.900 65 L CB 0.680 42.741 42.059 0.003 0.000 1.144 65 L HN -0.281 nan 8.230 nan 0.000 0.496 66 V N 7.068 126.949 119.914 -0.055 0.000 2.465 66 V HA 0.250 4.373 4.120 0.006 0.000 0.279 66 V C 0.384 176.425 176.094 -0.088 0.000 1.045 66 V CA -0.353 61.907 62.300 -0.067 0.000 0.938 66 V CB 1.269 33.069 31.823 -0.038 0.000 0.986 66 V HN 0.542 nan 8.190 nan 0.000 0.467 67 I N 7.394 127.896 120.570 -0.114 0.000 2.282 67 I HA 0.247 4.421 4.170 0.006 0.000 0.290 67 I C -1.589 174.483 176.117 -0.074 0.000 1.090 67 I CA -1.595 59.636 61.300 -0.115 0.000 1.231 67 I CB 1.393 39.294 38.000 -0.165 0.000 1.434 67 I HN 0.485 nan 8.210 nan 0.000 0.487 68 P HA -0.067 nan 4.420 nan 0.000 0.221 68 P C 0.316 177.589 177.300 -0.045 0.000 1.150 68 P CA 0.699 63.768 63.100 -0.052 0.000 0.800 68 P CB 0.428 32.095 31.700 -0.055 0.000 0.787 69 A N -1.168 121.615 122.820 -0.062 0.000 3.266 69 A HA 0.475 4.798 4.320 0.006 0.000 0.310 69 A C -2.796 174.763 177.584 -0.040 0.000 1.066 69 A CA -1.162 50.848 52.037 -0.045 0.000 0.839 69 A CB 0.029 18.996 19.000 -0.055 0.000 1.192 69 A HN -0.047 nan 8.150 nan 0.000 0.496 70 P HA 0.439 nan 4.420 nan 0.000 0.271 70 P C -0.326 177.010 177.300 0.060 0.000 1.218 70 P CA 0.029 63.152 63.100 0.039 0.000 0.780 70 P CB 0.667 32.432 31.700 0.108 0.000 0.901 71 I N -1.471 119.156 120.570 0.095 0.000 2.406 71 I HA 0.495 4.669 4.170 0.006 0.000 0.290 71 I C -0.209 175.990 176.117 0.136 0.000 0.999 71 I CA -1.209 60.153 61.300 0.102 0.000 1.124 71 I CB 1.813 39.869 38.000 0.094 0.000 1.289 71 I HN 0.198 nan 8.210 nan 0.000 0.441 72 Q N 5.073 124.935 119.800 0.103 0.000 2.288 72 Q HA 0.265 4.608 4.340 0.006 0.000 0.258 72 Q C -0.861 175.200 176.000 0.101 0.000 0.957 72 Q CA -0.371 55.488 55.803 0.093 0.000 0.919 72 Q CB 1.074 29.856 28.738 0.074 0.000 1.185 72 Q HN 0.672 nan 8.270 nan 0.000 0.408 73 Q N 4.388 124.242 119.800 0.090 0.000 2.503 73 Q HA 0.262 4.606 4.340 0.006 0.000 0.227 73 Q C -0.944 175.091 176.000 0.059 0.000 1.109 73 Q CA -0.258 55.592 55.803 0.079 0.000 0.922 73 Q CB 0.732 29.501 28.738 0.051 0.000 1.249 73 Q HN 0.576 nan 8.270 nan 0.000 0.530 74 L N 2.947 124.233 121.223 0.104 0.000 2.313 74 L HA 0.291 4.635 4.340 0.006 0.000 0.282 74 L C -0.471 176.486 176.870 0.144 0.000 1.092 74 L CA -0.463 54.440 54.840 0.104 0.000 0.831 74 L CB 0.921 43.044 42.059 0.107 0.000 1.159 74 L HN 0.244 nan 8.230 nan 0.000 0.442 75 V N 2.278 122.229 119.914 0.062 0.000 2.495 75 V HA 0.472 4.596 4.120 0.006 0.000 0.298 75 V C 0.039 176.204 176.094 0.118 0.000 1.031 75 V CA -0.562 61.778 62.300 0.067 0.000 0.871 75 V CB 1.781 33.521 31.823 -0.138 0.000 0.988 75 V HN 0.729 nan 8.190 nan 0.000 0.432 76 T N 2.884 117.589 114.554 0.251 0.000 2.841 76 T HA 0.862 5.215 4.350 0.006 0.000 0.283 76 T C -0.077 174.831 174.700 0.346 0.000 1.000 76 T CA 0.555 62.806 62.100 0.252 0.000 0.977 76 T CB 1.217 70.222 68.868 0.227 0.000 0.979 76 T HN 1.544 nan 8.240 nan 0.000 0.446 77 G N 2.959 111.930 108.800 0.285 0.000 2.350 77 G HA2 0.471 4.434 3.960 0.006 0.000 0.282 77 G HA3 0.471 4.434 3.960 0.006 0.000 0.282 77 G C -1.878 172.976 174.900 -0.076 0.000 1.314 77 G CA -0.114 45.022 45.100 0.061 0.000 0.915 77 G HN 1.063 nan 8.290 nan 0.000 0.499 78 Q N -2.340 117.162 119.800 -0.497 0.000 2.702 78 Q HA 0.634 4.978 4.340 0.006 0.000 0.289 78 Q C -0.193 175.514 176.000 -0.488 0.000 0.923 78 Q CA -0.244 55.363 55.803 -0.328 0.000 0.787 78 Q CB 0.973 29.638 28.738 -0.122 0.000 1.476 78 Q HN 1.868 nan 8.270 nan 0.000 0.402 79 S N -0.169 115.373 115.700 -0.263 0.000 3.706 79 S HA -0.136 4.337 4.470 0.006 0.000 0.363 79 S C 0.955 175.352 174.600 -0.339 0.000 0.999 79 S CA 1.619 59.678 58.200 -0.235 0.000 1.143 79 S CB -1.877 61.194 63.200 -0.215 0.000 0.902 79 S HN 1.914 nan 8.310 nan 0.000 0.476 80 G N -0.796 107.806 108.800 -0.330 0.000 2.184 80 G HA2 -0.301 3.663 3.960 0.006 0.000 0.264 80 G HA3 -0.301 3.663 3.960 0.006 0.000 0.264 80 G C -0.097 174.572 174.900 -0.385 0.000 0.975 80 G CA 0.490 45.428 45.100 -0.270 0.000 0.642 80 G HN 0.770 nan 8.290 nan 0.000 0.536 81 L N -0.153 120.615 121.223 -0.758 0.000 2.349 81 L HA 0.797 5.141 4.340 0.006 0.000 0.278 81 L C -0.510 175.987 176.870 -0.621 0.000 0.996 81 L CA -0.989 53.578 54.840 -0.455 0.000 0.825 81 L CB 1.290 43.044 42.059 -0.509 0.000 1.243 81 L HN 0.037 nan 8.230 nan 0.000 0.412 82 F N -0.047 120.080 119.950 0.294 0.000 2.613 82 F HA 0.575 5.106 4.527 0.005 0.000 0.314 82 F C 0.089 175.992 175.800 0.171 0.000 1.075 82 F CA -0.769 57.358 58.000 0.213 0.000 0.945 82 F CB 2.410 41.486 39.000 0.127 0.000 1.310 82 F HN 0.132 nan 8.300 nan 0.000 0.467 83 T N 1.200 115.946 114.554 0.319 0.000 2.792 83 T HA 0.321 4.674 4.350 0.006 0.000 0.280 83 T C -1.018 173.737 174.700 0.091 0.000 0.990 83 T CA -0.671 61.492 62.100 0.104 0.000 0.960 83 T CB 1.448 70.347 68.868 0.053 0.000 0.939 83 T HN 0.576 nan 8.240 nan 0.000 0.439 84 Q N 2.894 122.670 119.800 -0.041 0.000 2.314 84 Q HA 0.385 4.729 4.340 0.006 0.000 0.259 84 Q C -1.557 174.358 176.000 -0.141 0.000 0.951 84 Q CA -0.660 55.141 55.803 -0.004 0.000 0.909 84 Q CB 0.630 29.373 28.738 0.009 0.000 1.236 84 Q HN 0.629 nan 8.270 nan 0.000 0.444 85 Y N 2.847 123.180 120.300 0.055 0.000 2.342 85 Y HA 0.320 4.873 4.550 0.006 0.000 0.338 85 Y C -0.139 175.793 175.900 0.052 0.000 0.965 85 Y CA -0.878 57.254 58.100 0.054 0.000 1.159 85 Y CB 1.201 39.690 38.460 0.049 0.000 1.157 85 Y HN 0.542 nan 8.280 nan 0.000 0.486 86 N N 4.949 123.741 118.700 0.153 0.000 2.462 86 N HA 0.255 4.999 4.740 0.006 0.000 0.242 86 N C -1.069 174.509 175.510 0.114 0.000 1.010 86 N CA -0.238 52.884 53.050 0.121 0.000 0.939 86 N CB 1.241 39.784 38.487 0.093 0.000 1.127 86 N HN 0.420 nan 8.380 nan 0.000 0.509 87 I N 1.648 122.283 120.570 0.109 0.000 2.312 87 I HA 0.162 4.335 4.170 0.006 0.000 0.290 87 I C 0.899 177.056 176.117 0.067 0.000 1.008 87 I CA -0.619 60.732 61.300 0.086 0.000 1.226 87 I CB 0.770 38.818 38.000 0.080 0.000 1.371 87 I HN 0.325 nan 8.210 nan 0.000 0.468 88 Q N 5.995 125.826 119.800 0.052 0.000 2.271 88 Q HA 0.069 4.413 4.340 0.006 0.000 0.273 88 Q C -0.509 175.512 176.000 0.036 0.000 1.051 88 Q CA 0.053 55.878 55.803 0.037 0.000 0.901 88 Q CB 0.688 29.440 28.738 0.024 0.000 1.174 88 Q HN 0.338 nan 8.270 nan 0.000 0.385 89 K N 2.801 123.223 120.400 0.038 0.000 2.267 89 K HA 0.296 4.620 4.320 0.006 0.000 0.236 89 K C -0.391 176.224 176.600 0.025 0.000 1.030 89 K CA -0.658 55.650 56.287 0.035 0.000 0.930 89 K CB 0.465 32.991 32.500 0.044 0.000 1.182 89 K HN 0.646 nan 8.250 nan 0.000 0.474 90 K N -0.053 120.361 120.400 0.022 0.000 2.319 90 K HA 0.378 4.702 4.320 0.006 0.000 0.265 90 K C 0.036 176.645 176.600 0.014 0.000 1.000 90 K CA -0.357 55.939 56.287 0.015 0.000 0.943 90 K CB 0.452 32.960 32.500 0.014 0.000 0.950 90 K HN 0.505 nan 8.250 nan 0.000 0.485 91 A N 3.723 126.545 122.820 0.004 0.000 2.586 91 A HA 0.192 4.516 4.320 0.006 0.000 0.231 91 A C 0.293 177.879 177.584 0.004 0.000 1.055 91 A CA 0.295 52.329 52.037 -0.004 0.000 0.756 91 A CB -0.300 18.693 19.000 -0.012 0.000 0.988 91 A HN 0.903 nan 8.150 nan 0.000 0.509 92 M N 0.657 120.257 119.600 0.001 0.000 2.622 92 M HA 0.662 5.145 4.480 0.006 0.000 0.276 92 M C -0.289 175.999 176.300 -0.020 0.000 1.265 92 M CA -0.442 54.863 55.300 0.008 0.000 0.850 92 M CB 1.734 34.362 32.600 0.046 0.000 1.720 92 M HN 0.691 nan 8.290 nan 0.000 0.465 93 T N -0.960 113.582 114.554 -0.020 0.000 2.874 93 T HA 0.425 4.779 4.350 0.006 0.000 0.281 93 T C 1.008 175.666 174.700 -0.070 0.000 0.994 93 T CA -0.824 61.245 62.100 -0.053 0.000 1.015 93 T CB 1.472 70.320 68.868 -0.033 0.000 1.028 93 T HN 0.509 nan 8.240 nan 0.000 0.523 94 V N 1.780 121.602 119.914 -0.154 0.000 2.407 94 V HA -0.139 3.985 4.120 0.006 0.000 0.248 94 V C 3.515 179.604 176.094 -0.009 0.000 1.055 94 V CA 2.524 64.714 62.300 -0.183 0.000 1.049 94 V CB -1.707 29.945 31.823 -0.284 0.000 0.662 94 V HN 1.030 nan 8.190 nan 0.000 0.455 95 R N 0.135 120.623 120.500 -0.019 0.000 2.083 95 R HA -0.244 4.099 4.340 0.006 0.000 0.237 95 R C 2.074 178.359 176.300 -0.026 0.000 1.137 95 R CA 2.102 58.190 56.100 -0.021 0.000 0.951 95 R CB -1.135 29.154 30.300 -0.018 0.000 0.851 95 R HN 0.709 nan 8.270 nan 0.000 0.434 96 E N -1.036 119.161 120.200 -0.005 0.000 2.106 96 E HA -0.085 4.269 4.350 0.006 0.000 0.192 96 E C 1.858 178.463 176.600 0.007 0.000 0.984 96 E CA 1.242 57.641 56.400 -0.002 0.000 0.806 96 E CB -0.219 29.487 29.700 0.009 0.000 0.750 96 E HN 0.626 nan 8.360 nan 0.000 0.458 97 F N 1.569 121.465 119.950 -0.091 0.000 2.113 97 F HA -0.128 4.402 4.527 0.005 0.000 0.297 97 F C 2.486 178.218 175.800 -0.113 0.000 1.103 97 F CA 1.470 59.432 58.000 -0.065 0.000 1.248 97 F CB 0.048 39.034 39.000 -0.024 0.000 0.999 97 F HN -0.225 nan 8.300 nan 0.000 0.475 98 R N 0.760 121.226 120.500 -0.057 0.000 2.105 98 R HA -0.195 4.148 4.340 0.006 0.000 0.239 98 R C 2.496 178.573 176.300 -0.373 0.000 1.135 98 R CA 2.078 57.858 56.100 -0.533 0.000 0.967 98 R CB -0.448 29.423 30.300 -0.716 0.000 0.861 98 R HN 0.326 nan 8.270 nan 0.000 0.442 99 K N 0.870 121.141 120.400 -0.215 0.000 2.026 99 K HA -0.127 4.197 4.320 0.006 0.000 0.208 99 K C 1.958 178.482 176.600 -0.125 0.000 1.048 99 K CA 1.854 58.059 56.287 -0.138 0.000 0.929 99 K CB -0.930 31.521 32.500 -0.083 0.000 0.713 99 K HN 0.304 nan 8.250 nan 0.000 0.439 100 I N 0.718 121.184 120.570 -0.174 0.000 2.179 100 I HA -0.200 3.973 4.170 0.006 0.000 0.242 100 I C 3.035 179.061 176.117 -0.152 0.000 1.088 100 I CA 1.167 62.373 61.300 -0.157 0.000 1.357 100 I CB -0.304 37.519 38.000 -0.295 0.000 1.051 100 I HN 0.398 nan 8.210 nan 0.000 0.409 101 A N 0.851 123.473 122.820 -0.330 0.000 1.940 101 A HA -0.211 4.113 4.320 0.006 0.000 0.219 101 A C 1.931 179.539 177.584 0.039 0.000 1.176 101 A CA 2.055 53.993 52.037 -0.164 0.000 0.631 101 A CB -0.565 18.358 19.000 -0.127 0.000 0.814 101 A HN 0.447 nan 8.150 nan 0.000 0.446 102 N N 0.002 118.687 118.700 -0.025 0.000 2.353 102 N HA 0.026 4.770 4.740 0.006 0.000 0.185 102 N C 0.653 176.188 175.510 0.042 0.000 1.098 102 N CA 0.729 53.795 53.050 0.028 0.000 0.872 102 N CB -0.059 38.414 38.487 -0.024 0.000 0.970 102 N HN 0.592 nan 8.380 nan 0.000 0.467 103 S N 0.250 115.983 115.700 0.054 0.000 2.589 103 S HA 0.094 4.568 4.470 0.006 0.000 0.265 103 S C 0.823 175.457 174.600 0.057 0.000 1.342 103 S CA -0.403 57.830 58.200 0.055 0.000 1.005 103 S CB 1.142 64.389 63.200 0.079 0.000 0.909 103 S HN -0.040 nan 8.310 nan 0.000 0.555 104 D N 0.748 121.159 120.400 0.018 0.000 2.182 104 D HA -0.114 4.529 4.640 0.006 0.000 0.201 104 D C 1.673 177.953 176.300 -0.034 0.000 0.986 104 D CA 1.371 55.368 54.000 -0.004 0.000 0.847 104 D CB -0.204 40.585 40.800 -0.018 0.000 0.942 104 D HN 0.750 nan 8.370 nan 0.000 0.467 105 K N -0.776 119.573 120.400 -0.086 0.000 2.155 105 K HA -0.111 4.213 4.320 0.006 0.000 0.203 105 K C 1.085 177.461 176.600 -0.373 0.000 1.052 105 K CA 0.963 57.084 56.287 -0.277 0.000 0.948 105 K CB 0.088 32.326 32.500 -0.436 0.000 0.728 105 K HN 0.231 nan 8.250 nan 0.000 0.448 106 Y N -0.310 120.030 120.300 0.067 0.000 2.453 106 Y HA 0.126 4.679 4.550 0.006 0.000 0.247 106 Y C 0.933 176.954 175.900 0.201 0.000 1.124 106 Y CA -0.904 57.269 58.100 0.121 0.000 1.243 106 Y CB 0.289 38.777 38.460 0.048 0.000 1.213 106 Y HN 0.148 nan 8.280 nan 0.000 0.523 107 C N 0.676 120.114 119.300 0.231 0.000 2.649 107 C HA 0.359 4.823 4.460 0.006 0.000 0.377 107 C C 1.054 176.071 174.990 0.045 0.000 1.321 107 C CA -0.765 58.355 59.018 0.170 0.000 2.368 107 C CB 0.057 27.851 27.740 0.090 0.000 2.597 107 C HN 0.308 nan 8.230 nan 0.000 0.678 108 T N 4.452 118.984 114.554 -0.037 0.000 2.908 108 T HA 0.290 4.644 4.350 0.006 0.000 0.301 108 T C -1.698 172.749 174.700 -0.423 0.000 1.019 108 T CA 0.135 61.981 62.100 -0.423 0.000 1.152 108 T CB -0.223 68.555 68.868 -0.151 0.000 0.966 108 T HN 0.789 nan 8.240 nan 0.000 0.540 109 P HA 0.216 nan 4.420 nan 0.000 0.274 109 P C 0.049 177.282 177.300 -0.113 0.000 1.237 109 P CA -0.630 62.277 63.100 -0.322 0.000 0.793 109 P CB 0.565 32.060 31.700 -0.341 0.000 0.977 110 R N 0.801 121.282 120.500 -0.031 0.000 2.491 110 R HA 0.415 4.758 4.340 0.006 0.000 0.283 110 R C -0.051 176.318 176.300 0.115 0.000 1.072 110 R CA 0.058 56.172 56.100 0.023 0.000 1.048 110 R CB -0.938 29.352 30.300 -0.017 0.000 0.983 110 R HN 0.811 nan 8.270 nan 0.000 0.450 111 Y N -2.715 117.542 120.300 -0.072 0.000 2.677 111 Y HA 0.545 5.098 4.550 0.006 0.000 0.334 111 Y C 0.447 176.341 175.900 -0.009 0.000 1.196 111 Y CA -0.563 57.507 58.100 -0.050 0.000 1.059 111 Y CB 1.206 39.617 38.460 -0.081 0.000 1.315 111 Y HN 0.473 nan 8.280 nan 0.000 0.455 112 S N 0.584 116.268 115.700 -0.025 0.000 2.583 112 S HA 0.155 4.629 4.470 0.006 0.000 0.203 112 S C 0.137 174.753 174.600 0.028 0.000 0.952 112 S CA 0.727 58.882 58.200 -0.075 0.000 0.887 112 S CB -0.579 62.627 63.200 0.010 0.000 0.857 112 S HN 0.865 nan 8.310 nan 0.000 0.611 113 E N 0.627 120.944 120.200 0.195 0.000 2.250 113 E HA 0.371 4.725 4.350 0.006 0.000 0.269 113 E C 0.561 177.421 176.600 0.433 0.000 1.018 113 E CA -0.323 56.241 56.400 0.273 0.000 0.873 113 E CB 0.273 30.092 29.700 0.199 0.000 1.134 113 E HN 0.504 nan 8.360 nan 0.000 0.403 114 F N 1.167 121.307 119.950 0.318 0.000 2.120 114 F HA -0.170 4.360 4.527 0.006 0.000 0.300 114 F C 2.248 178.158 175.800 0.185 0.000 1.095 114 F CA 2.437 60.596 58.000 0.266 0.000 1.249 114 F CB -0.332 38.812 39.000 0.240 0.000 0.995 114 F HN 0.529 nan 8.300 nan 0.000 0.480 115 E N -0.007 120.218 120.200 0.042 0.000 2.209 115 E HA -0.293 4.061 4.350 0.006 0.000 0.196 115 E C 2.052 178.604 176.600 -0.080 0.000 0.993 115 E CA 1.266 57.638 56.400 -0.048 0.000 0.819 115 E CB -0.572 29.214 29.700 0.143 0.000 0.745 115 E HN 0.750 nan 8.360 nan 0.000 0.477 116 E N -0.466 119.729 120.200 -0.009 0.000 2.072 116 E HA -0.148 4.206 4.350 0.006 0.000 0.190 116 E C 2.196 178.727 176.600 -0.115 0.000 0.982 116 E CA 0.998 57.404 56.400 0.011 0.000 0.803 116 E CB -0.126 29.650 29.700 0.126 0.000 0.755 116 E HN 0.284 nan 8.360 nan 0.000 0.453 117 L N 1.695 122.718 121.223 -0.332 0.000 2.046 117 L HA -0.164 4.180 4.340 0.006 0.000 0.208 117 L C 2.270 178.944 176.870 -0.327 0.000 1.077 117 L CA 2.024 56.527 54.840 -0.562 0.000 0.747 117 L CB -0.433 40.941 42.059 -1.142 0.000 0.896 117 L HN 0.187 nan 8.230 nan 0.000 0.432 118 E N -0.645 119.292 120.200 -0.438 0.000 2.085 118 E HA -0.271 4.083 4.350 0.006 0.000 0.194 118 E C 2.331 178.991 176.600 0.100 0.000 0.994 118 E CA 1.235 57.536 56.400 -0.165 0.000 0.801 118 E CB -0.085 29.483 29.700 -0.219 0.000 0.743 118 E HN 0.470 nan 8.360 nan 0.000 0.453 119 R N 0.256 120.796 120.500 0.067 0.000 2.081 119 R HA -0.115 4.229 4.340 0.006 0.000 0.235 119 R C 2.473 178.830 176.300 0.095 0.000 1.131 119 R CA 1.674 57.853 56.100 0.132 0.000 0.960 119 R CB -0.094 30.257 30.300 0.086 0.000 0.856 119 R HN 0.097 nan 8.270 nan 0.000 0.436 120 K N -0.465 119.961 120.400 0.042 0.000 2.097 120 K HA -0.201 4.123 4.320 0.006 0.000 0.206 120 K C 1.931 178.558 176.600 0.046 0.000 1.049 120 K CA 1.432 57.760 56.287 0.067 0.000 0.933 120 K CB -0.280 32.255 32.500 0.059 0.000 0.717 120 K HN 0.169 nan 8.250 nan 0.000 0.442 121 Y N 0.021 120.212 120.300 -0.180 0.000 2.097 121 Y HA -0.278 4.275 4.550 0.006 0.000 0.282 121 Y C 1.569 177.059 175.900 -0.683 0.000 1.152 121 Y CA 1.666 59.365 58.100 -0.668 0.000 1.136 121 Y CB -0.425 37.194 38.460 -1.401 0.000 0.975 121 Y HN 0.098 nan 8.280 nan 0.000 0.498 122 W N 0.801 121.890 121.300 -0.352 0.000 2.519 122 W HA -0.012 4.652 4.660 0.006 0.000 0.266 122 W C 2.544 178.885 176.519 -0.298 0.000 1.253 122 W CA 1.053 58.178 57.345 -0.367 0.000 1.274 122 W CB -0.071 29.350 29.460 -0.065 0.000 1.114 122 W HN -0.010 nan 8.180 nan 0.000 0.596 123 K N 0.275 120.657 120.400 -0.030 0.000 2.116 123 K HA -0.071 4.253 4.320 0.006 0.000 0.203 123 K C 1.124 177.639 176.600 -0.142 0.000 1.052 123 K CA 1.157 57.441 56.287 -0.006 0.000 0.952 123 K CB -0.077 32.466 32.500 0.072 0.000 0.729 123 K HN 0.032 nan 8.250 nan 0.000 0.446 124 N N 1.158 119.703 118.700 -0.257 0.000 2.184 124 N HA 0.019 4.763 4.740 0.006 0.000 0.206 124 N C 1.456 176.609 175.510 -0.595 0.000 1.151 124 N CA 0.109 53.002 53.050 -0.260 0.000 0.878 124 N CB 0.574 39.102 38.487 0.068 0.000 1.014 124 N HN 0.289 nan 8.380 nan 0.000 0.512 125 L N -0.271 120.434 121.223 -0.864 0.000 2.265 125 L HA 0.037 4.381 4.340 0.006 0.000 0.215 125 L C 1.878 178.307 176.870 -0.735 0.000 1.117 125 L CA 1.446 55.699 54.840 -0.978 0.000 0.782 125 L CB -0.987 40.198 42.059 -1.456 0.000 0.914 125 L HN -0.042 nan 8.230 nan 0.000 0.441 126 T N -3.073 111.003 114.554 -0.797 0.000 3.100 126 T HA 0.203 4.557 4.350 0.006 0.000 0.253 126 T C 0.435 174.920 174.700 -0.357 0.000 1.118 126 T CA -0.287 61.488 62.100 -0.542 0.000 1.058 126 T CB -0.603 68.004 68.868 -0.435 0.000 0.953 126 T HN 0.306 nan 8.240 nan 0.000 0.515 127 F N 1.538 121.416 119.950 -0.119 0.000 2.432 127 F HA 0.481 5.011 4.527 0.006 0.000 0.329 127 F C 0.832 176.592 175.800 -0.066 0.000 1.076 127 F CA -1.283 56.674 58.000 -0.071 0.000 1.018 127 F CB 0.647 39.612 39.000 -0.058 0.000 1.201 127 F HN -0.040 nan 8.300 nan 0.000 0.489 128 N N 1.897 120.699 118.700 0.171 0.000 2.667 128 N HA -0.139 4.604 4.740 0.006 0.000 0.263 128 N C -2.666 172.920 175.510 0.125 0.000 1.038 128 N CA -0.314 52.794 53.050 0.097 0.000 0.749 128 N CB -0.717 37.794 38.487 0.040 0.000 0.892 128 N HN 0.148 nan 8.380 nan 0.000 0.546 129 P HA 0.122 nan 4.420 nan 0.000 0.263 129 P C -2.441 174.953 177.300 0.156 0.000 1.195 129 P CA -0.555 62.595 63.100 0.084 0.000 0.762 129 P CB 0.375 32.119 31.700 0.073 0.000 0.799 130 P HA 0.313 nan 4.420 nan 0.000 0.282 130 P C -0.458 176.836 177.300 -0.011 0.000 1.287 130 P CA -0.325 62.787 63.100 0.019 0.000 0.792 130 P CB 0.915 32.603 31.700 -0.019 0.000 1.163 131 I N 0.514 121.044 120.570 -0.066 0.000 2.404 131 I HA 0.251 4.425 4.170 0.006 0.000 0.293 131 I C -0.286 176.063 176.117 0.386 0.000 0.992 131 I CA -0.876 60.489 61.300 0.108 0.000 1.149 131 I CB 0.395 38.417 38.000 0.036 0.000 1.315 131 I HN 0.344 nan 8.210 nan 0.000 0.446 132 Y N 4.264 124.708 120.300 0.239 0.000 2.328 132 Y HA 0.569 5.122 4.550 0.006 0.000 0.337 132 Y C 0.803 176.810 175.900 0.179 0.000 0.966 132 Y CA -1.705 56.552 58.100 0.262 0.000 1.136 132 Y CB 1.918 40.474 38.460 0.161 0.000 1.170 132 Y HN 0.662 nan 8.280 nan 0.000 0.470 133 G N 5.170 114.063 108.800 0.155 0.000 3.213 133 G HA2 0.449 4.413 3.960 0.006 0.000 0.263 133 G HA3 0.449 4.413 3.960 0.006 0.000 0.263 133 G C -0.045 174.673 174.900 -0.303 0.000 0.829 133 G CA 0.106 45.080 45.100 -0.210 0.000 1.983 133 G HN 0.795 nan 8.290 nan 0.000 0.616 134 A N 1.185 123.742 122.820 -0.438 0.000 2.271 134 A HA 0.590 4.913 4.320 0.006 0.000 0.288 134 A C 0.743 177.939 177.584 -0.648 0.000 1.094 134 A CA -0.315 51.342 52.037 -0.634 0.000 0.828 134 A CB 0.440 19.087 19.000 -0.589 0.000 1.091 134 A HN 0.524 nan 8.150 nan 0.000 0.493 135 D N -0.842 118.927 120.400 -1.052 0.000 2.772 135 D HA -0.127 4.517 4.640 0.006 0.000 0.233 135 D C -0.347 175.236 176.300 -1.195 0.000 1.143 135 D CA 1.117 54.312 54.000 -1.341 0.000 0.700 135 D CB -2.051 38.260 40.800 -0.816 0.000 1.076 135 D HN 0.293 nan 8.370 nan 0.000 0.430 136 V N 1.180 120.600 119.914 -0.823 0.000 2.432 136 V HA 0.092 4.215 4.120 0.006 0.000 0.271 136 V C 0.958 176.875 176.094 -0.295 0.000 1.046 136 V CA -0.726 61.320 62.300 -0.423 0.000 0.945 136 V CB 1.184 32.904 31.823 -0.173 0.000 0.992 136 V HN 0.119 nan 8.190 nan 0.000 0.471 137 N N 4.320 122.928 118.700 -0.153 0.000 2.452 137 N HA 0.462 5.206 4.740 0.006 0.000 0.266 137 N C 0.378 175.913 175.510 0.041 0.000 1.209 137 N CA 0.829 53.905 53.050 0.044 0.000 0.929 137 N CB 1.369 39.890 38.487 0.056 0.000 1.063 137 N HN 1.052 nan 8.380 nan 0.000 0.472 138 G N -0.165 108.681 108.800 0.077 0.000 2.336 138 G HA2 0.228 4.192 3.960 0.006 0.000 0.300 138 G HA3 0.228 4.192 3.960 0.006 0.000 0.300 138 G C -1.546 173.409 174.900 0.091 0.000 1.375 138 G CA -0.718 44.424 45.100 0.070 0.000 0.885 138 G HN 0.477 nan 8.290 nan 0.000 0.599 139 T N -0.504 114.112 114.554 0.102 0.000 2.933 139 T HA 0.592 4.946 4.350 0.006 0.000 0.305 139 T C 0.413 175.202 174.700 0.148 0.000 1.092 139 T CA -0.571 61.626 62.100 0.162 0.000 1.008 139 T CB 1.338 70.298 68.868 0.153 0.000 1.102 139 T HN 0.602 nan 8.240 nan 0.000 0.469 140 L N 3.161 124.479 121.223 0.158 0.000 2.728 140 L HA 0.373 4.717 4.340 0.006 0.000 0.238 140 L C -0.311 176.625 176.870 0.109 0.000 1.143 140 L CA -0.364 54.494 54.840 0.029 0.000 0.937 140 L CB 0.016 41.913 42.059 -0.270 0.000 1.225 140 L HN 0.620 nan 8.230 nan 0.000 0.507 141 Y N 1.602 121.968 120.300 0.111 0.000 2.425 141 Y HA 0.036 4.590 4.550 0.006 0.000 0.331 141 Y C 1.006 176.889 175.900 -0.028 0.000 1.157 141 Y CA -0.174 57.959 58.100 0.055 0.000 1.372 141 Y CB 0.331 38.825 38.460 0.056 0.000 1.253 141 Y HN 0.089 nan 8.280 nan 0.000 0.536 142 E N 1.724 121.930 120.200 0.011 0.000 2.383 142 E HA 0.114 4.468 4.350 0.006 0.000 0.264 142 E C 1.075 177.651 176.600 -0.041 0.000 1.050 142 E CA 0.243 56.629 56.400 -0.022 0.000 0.896 142 E CB 0.690 30.367 29.700 -0.039 0.000 0.982 142 E HN 0.760 nan 8.360 nan 0.000 0.424 143 K N 2.196 122.622 120.400 0.043 0.000 2.281 143 K HA -0.197 4.127 4.320 0.006 0.000 0.203 143 K C 1.538 178.166 176.600 0.047 0.000 1.046 143 K CA 2.256 58.572 56.287 0.048 0.000 0.938 143 K CB -1.066 31.476 32.500 0.069 0.000 0.737 143 K HN 0.756 nan 8.250 nan 0.000 0.458 144 H N -1.870 117.228 119.070 0.047 0.000 2.548 144 H HA 0.287 4.847 4.556 0.006 0.000 0.268 144 H C 0.471 175.846 175.328 0.077 0.000 0.975 144 H CA 0.148 56.224 56.048 0.046 0.000 1.195 144 H CB -0.249 29.530 29.762 0.027 0.000 1.397 144 H HN 0.065 nan 8.280 nan 0.000 0.572 145 V N 2.943 122.633 119.914 -0.375 0.000 2.421 145 V HA -0.059 4.065 4.120 0.006 0.000 0.271 145 V C 0.305 176.453 176.094 0.092 0.000 1.031 145 V CA 0.342 62.571 62.300 -0.120 0.000 1.032 145 V CB 0.851 32.650 31.823 -0.041 0.000 1.009 145 V HN 0.546 nan 8.190 nan 0.000 0.477 146 D N 2.933 123.420 120.400 0.145 0.000 2.367 146 D HA 0.063 4.707 4.640 0.006 0.000 0.207 146 D C 0.408 176.767 176.300 0.098 0.000 1.034 146 D CA 0.303 54.360 54.000 0.095 0.000 0.861 146 D CB 0.686 41.538 40.800 0.085 0.000 0.943 146 D HN 0.629 nan 8.370 nan 0.000 0.515 147 E N -0.052 120.291 120.200 0.239 0.000 2.134 147 E HA 0.203 4.557 4.350 0.006 0.000 0.278 147 E C -0.599 176.097 176.600 0.160 0.000 0.959 147 E CA -0.630 55.854 56.400 0.140 0.000 0.783 147 E CB 0.464 30.260 29.700 0.159 0.000 1.095 147 E HN -0.040 nan 8.360 nan 0.000 0.399 148 W N 1.481 122.473 121.300 -0.513 0.000 5.361 148 W HA -0.253 4.411 4.660 0.006 0.000 0.385 148 W C -0.021 176.287 176.519 -0.353 0.000 1.458 148 W CA 0.217 57.183 57.345 -0.631 0.000 0.922 148 W CB -1.590 27.274 29.460 -0.992 0.000 2.606 148 W HN 0.451 nan 8.180 nan 0.000 1.450 149 N N 1.622 120.149 118.700 -0.288 0.000 2.401 149 N HA 0.178 4.922 4.740 0.006 0.000 0.255 149 N C 1.132 176.200 175.510 -0.736 0.000 1.110 149 N CA 0.085 52.745 53.050 -0.651 0.000 0.949 149 N CB 0.319 38.596 38.487 -0.349 0.000 1.110 149 N HN 0.254 nan 8.380 nan 0.000 0.490 150 I N 2.012 122.040 120.570 -0.903 0.000 2.567 150 I HA -0.157 4.017 4.170 0.006 0.000 0.257 150 I C 1.979 177.889 176.117 -0.346 0.000 1.184 150 I CA 0.882 61.902 61.300 -0.466 0.000 1.451 150 I CB -0.036 37.863 38.000 -0.168 0.000 1.089 150 I HN 0.579 nan 8.210 nan 0.000 0.441 151 G N 1.372 109.958 108.800 -0.356 0.000 2.572 151 G HA2 -0.095 3.868 3.960 0.006 0.000 0.216 151 G HA3 -0.095 3.868 3.960 0.006 0.000 0.216 151 G C 0.899 175.675 174.900 -0.206 0.000 1.133 151 G CA -0.097 44.876 45.100 -0.212 0.000 0.791 151 G HN 0.515 nan 8.290 nan 0.000 0.538 152 R N -0.358 119.977 120.500 -0.274 0.000 2.924 152 R HA 0.316 4.659 4.340 0.006 0.000 0.233 152 R C -0.041 176.067 176.300 -0.320 0.000 1.685 152 R CA -0.434 55.525 56.100 -0.236 0.000 1.462 152 R CB -0.665 29.538 30.300 -0.162 0.000 1.542 152 R HN 0.086 nan 8.270 nan 0.000 0.667 153 L N 0.668 121.637 121.223 -0.423 0.000 2.395 153 L HA 0.121 4.465 4.340 0.006 0.000 0.218 153 L C 0.269 176.920 176.870 -0.365 0.000 1.130 153 L CA -0.104 54.361 54.840 -0.625 0.000 0.826 153 L CB -0.097 41.362 42.059 -1.002 0.000 0.941 153 L HN 0.463 nan 8.230 nan 0.000 0.451 154 R N 0.642 121.006 120.500 -0.226 0.000 3.332 154 R HA -0.127 4.217 4.340 0.006 0.000 0.263 154 R C 0.282 176.532 176.300 -0.084 0.000 1.053 154 R CA 0.979 57.003 56.100 -0.126 0.000 0.705 154 R CB -2.937 27.299 30.300 -0.108 0.000 1.166 154 R HN 0.515 nan 8.270 nan 0.000 0.427 155 T N -3.213 111.296 114.554 -0.074 0.000 2.923 155 T HA 0.642 4.995 4.350 0.006 0.000 0.281 155 T C 1.978 176.697 174.700 0.031 0.000 0.995 155 T CA -0.489 61.598 62.100 -0.023 0.000 0.985 155 T CB 1.576 70.448 68.868 0.007 0.000 1.114 155 T HN 0.306 nan 8.240 nan 0.000 0.548 156 I N -0.583 120.029 120.570 0.071 0.000 2.916 156 I HA 0.063 4.237 4.170 0.006 0.000 0.267 156 I C 1.956 178.261 176.117 0.313 0.000 1.263 156 I CA 0.776 62.198 61.300 0.203 0.000 1.471 156 I CB -0.585 37.542 38.000 0.212 0.000 1.089 156 I HN 0.454 nan 8.210 nan 0.000 0.468 157 L N 2.174 123.478 121.223 0.133 0.000 2.187 157 L HA -0.223 4.121 4.340 0.006 0.000 0.213 157 L C 1.706 178.660 176.870 0.140 0.000 1.100 157 L CA 1.843 56.742 54.840 0.098 0.000 0.765 157 L CB -1.010 40.980 42.059 -0.115 0.000 0.904 157 L HN 0.257 nan 8.230 nan 0.000 0.437 158 D N -0.566 119.883 120.400 0.082 0.000 2.271 158 D HA -0.221 4.423 4.640 0.006 0.000 0.207 158 D C 2.294 178.625 176.300 0.051 0.000 0.983 158 D CA 1.045 55.072 54.000 0.044 0.000 0.878 158 D CB -0.226 40.581 40.800 0.013 0.000 0.920 158 D HN 0.392 nan 8.370 nan 0.000 0.479 159 L N 0.063 121.336 121.223 0.082 0.000 2.191 159 L HA -0.160 4.184 4.340 0.006 0.000 0.212 159 L C 2.272 179.107 176.870 -0.059 0.000 1.103 159 L CA 0.410 55.224 54.840 -0.043 0.000 0.769 159 L CB -0.106 41.810 42.059 -0.238 0.000 0.908 159 L HN -0.015 nan 8.230 nan 0.000 0.438 160 V N -0.431 119.519 119.914 0.060 0.000 2.237 160 V HA -0.295 3.829 4.120 0.006 0.000 0.245 160 V C 2.559 178.674 176.094 0.036 0.000 1.046 160 V CA 2.055 64.404 62.300 0.082 0.000 1.007 160 V CB -0.510 31.412 31.823 0.164 0.000 0.638 160 V HN 0.482 nan 8.190 nan 0.000 0.445 161 E N 0.723 120.940 120.200 0.029 0.000 2.077 161 E HA -0.233 4.120 4.350 0.006 0.000 0.193 161 E C 2.404 179.003 176.600 -0.002 0.000 0.989 161 E CA 2.048 58.455 56.400 0.011 0.000 0.800 161 E CB -0.102 29.600 29.700 0.003 0.000 0.746 161 E HN 0.612 nan 8.360 nan 0.000 0.452 162 K N 1.339 121.733 120.400 -0.010 0.000 2.057 162 K HA -0.138 4.185 4.320 0.006 0.000 0.207 162 K C 1.918 178.501 176.600 -0.028 0.000 1.049 162 K CA 1.657 57.932 56.287 -0.020 0.000 0.931 162 K CB -0.527 31.958 32.500 -0.025 0.000 0.714 162 K HN 0.125 nan 8.250 nan 0.000 0.440 163 E N -0.021 120.156 120.200 -0.039 0.000 2.190 163 E HA -0.039 4.314 4.350 0.006 0.000 0.191 163 E C 2.137 178.724 176.600 -0.022 0.000 0.978 163 E CA 1.598 57.970 56.400 -0.046 0.000 0.839 163 E CB 0.485 30.136 29.700 -0.081 0.000 0.787 163 E HN 0.720 nan 8.360 nan 0.000 0.473 164 S N -1.595 114.101 115.700 -0.007 0.000 2.520 164 S HA 0.291 4.765 4.470 0.006 0.000 0.219 164 S C 1.614 176.222 174.600 0.014 0.000 1.028 164 S CA 0.692 58.899 58.200 0.011 0.000 0.921 164 S CB 0.925 64.143 63.200 0.030 0.000 0.844 164 S HN 0.233 nan 8.310 nan 0.000 0.495 165 G N 1.447 110.253 108.800 0.009 0.000 2.179 165 G HA2 -0.233 3.731 3.960 0.006 0.000 0.260 165 G HA3 -0.233 3.731 3.960 0.006 0.000 0.260 165 G C 0.010 174.919 174.900 0.016 0.000 0.977 165 G CA 0.292 45.398 45.100 0.010 0.000 0.641 165 G HN 0.603 nan 8.290 nan 0.000 0.533 166 I N 1.926 122.511 120.570 0.025 0.000 2.416 166 I HA 0.320 4.494 4.170 0.006 0.000 0.288 166 I C 0.503 176.634 176.117 0.025 0.000 1.051 166 I CA 0.174 61.493 61.300 0.031 0.000 1.375 166 I CB 1.215 39.243 38.000 0.047 0.000 1.407 166 I HN -0.001 nan 8.210 nan 0.000 0.516 167 T N 7.648 122.214 114.554 0.019 0.000 2.794 167 T HA 0.589 4.942 4.350 0.006 0.000 0.280 167 T C -0.119 174.588 174.700 0.011 0.000 0.987 167 T CA -0.300 61.806 62.100 0.009 0.000 0.993 167 T CB 0.815 69.688 68.868 0.007 0.000 0.939 167 T HN 0.274 nan 8.240 nan 0.000 0.449 168 I N 3.172 123.740 120.570 -0.004 0.000 2.437 168 I HA 0.247 4.421 4.170 0.006 0.000 0.279 168 I C 0.397 176.483 176.117 -0.051 0.000 1.028 168 I CA -0.689 60.606 61.300 -0.009 0.000 1.142 168 I CB 1.314 39.312 38.000 -0.003 0.000 1.266 168 I HN 0.529 nan 8.210 nan 0.000 0.461 169 E N 4.509 124.694 120.200 -0.025 0.000 2.465 169 E HA 0.149 4.503 4.350 0.006 0.000 0.260 169 E C 1.197 177.595 176.600 -0.336 0.000 0.980 169 E CA 1.050 57.419 56.400 -0.051 0.000 0.927 169 E CB 0.487 30.262 29.700 0.124 0.000 0.934 169 E HN 0.938 nan 8.360 nan 0.000 0.459 170 G N 1.800 110.181 108.800 -0.699 0.000 2.253 170 G HA2 -0.324 3.639 3.960 0.006 0.000 0.251 170 G HA3 -0.324 3.639 3.960 0.006 0.000 0.251 170 G C 0.862 175.455 174.900 -0.512 0.000 0.998 170 G CA 0.346 44.697 45.100 -1.249 0.000 0.621 170 G HN 0.433 nan 8.290 nan 0.000 0.524 171 V N 1.417 121.152 119.914 -0.298 0.000 2.490 171 V HA 0.120 4.244 4.120 0.006 0.000 0.238 171 V C 1.855 177.863 176.094 -0.144 0.000 1.056 171 V CA 2.069 64.263 62.300 -0.176 0.000 1.075 171 V CB -0.064 31.691 31.823 -0.113 0.000 0.746 171 V HN 0.666 nan 8.190 nan 0.000 0.479 172 N N 0.832 119.461 118.700 -0.118 0.000 2.234 172 N HA 0.069 4.812 4.740 0.006 0.000 0.227 172 N C 0.089 175.543 175.510 -0.093 0.000 1.151 172 N CA 0.447 53.441 53.050 -0.092 0.000 0.865 172 N CB 0.155 38.610 38.487 -0.054 0.000 1.066 172 N HN 0.589 nan 8.380 nan 0.000 0.515 173 T N -3.348 111.134 114.554 -0.121 0.000 2.883 173 T HA 0.612 4.965 4.350 0.006 0.000 0.296 173 T C -3.390 171.235 174.700 -0.125 0.000 1.117 173 T CA -1.860 60.181 62.100 -0.098 0.000 1.006 173 T CB 2.796 71.631 68.868 -0.055 0.000 1.191 173 T HN -0.147 nan 8.240 nan 0.000 0.508 174 P HA 0.417 nan 4.420 nan 0.000 0.286 174 P C -1.518 175.862 177.300 0.135 0.000 1.261 174 P CA -0.502 62.602 63.100 0.007 0.000 0.821 174 P CB 0.443 32.165 31.700 0.037 0.000 1.013 175 Y N 0.727 121.008 120.300 -0.032 0.000 2.429 175 Y HA 0.456 5.010 4.550 0.006 0.000 0.342 175 Y C 0.445 176.223 175.900 -0.203 0.000 1.004 175 Y CA -1.391 56.605 58.100 -0.173 0.000 1.075 175 Y CB 1.530 39.813 38.460 -0.296 0.000 1.214 175 Y HN 0.167 nan 8.280 nan 0.000 0.455 176 L N 3.405 124.500 121.223 -0.214 0.000 2.334 176 L HA 0.487 4.831 4.340 0.006 0.000 0.275 176 L C -1.399 175.061 176.870 -0.683 0.000 1.036 176 L CA -0.973 53.671 54.840 -0.327 0.000 0.807 176 L CB 1.339 43.236 42.059 -0.270 0.000 1.231 176 L HN 0.495 nan 8.230 nan 0.000 0.438 177 Y N 1.424 121.434 120.300 -0.485 0.000 2.327 177 Y HA 0.400 4.954 4.550 0.006 0.000 0.325 177 Y C -0.699 174.847 175.900 -0.590 0.000 0.999 177 Y CA -0.487 57.325 58.100 -0.481 0.000 1.195 177 Y CB 1.216 39.477 38.460 -0.332 0.000 1.132 177 Y HN 0.258 nan 8.280 nan 0.000 0.455 178 F N 2.243 122.079 119.950 -0.189 0.000 2.371 178 F HA 0.598 5.129 4.527 0.006 0.000 0.363 178 F C 0.947 176.784 175.800 0.062 0.000 1.122 178 F CA -0.669 57.185 58.000 -0.244 0.000 1.129 178 F CB 1.118 39.754 39.000 -0.607 0.000 1.173 178 F HN 0.573 nan 8.300 nan 0.000 0.489 179 G N 4.106 113.154 108.800 0.413 0.000 2.434 179 G HA2 0.703 4.667 3.960 0.006 0.000 0.330 179 G HA3 0.703 4.667 3.960 0.006 0.000 0.330 179 G C -0.824 174.470 174.900 0.657 0.000 1.155 179 G CA -0.882 44.528 45.100 0.516 0.000 0.917 179 G HN 0.641 nan 8.290 nan 0.000 0.493 180 M N 0.306 120.195 119.600 0.481 0.000 2.719 180 M HA 0.552 5.036 4.480 0.006 0.000 0.291 180 M C -0.309 176.167 176.300 0.294 0.000 1.264 180 M CA -1.241 54.290 55.300 0.385 0.000 0.811 180 M CB 2.225 34.946 32.600 0.200 0.000 1.756 180 M HN 0.641 nan 8.290 nan 0.000 0.464 181 W N 2.727 124.127 121.300 0.167 0.000 2.409 181 W HA 0.018 4.682 4.660 0.007 0.000 0.338 181 W C 0.088 176.660 176.519 0.089 0.000 1.273 181 W CA 0.879 58.305 57.345 0.135 0.000 1.299 181 W CB 0.444 29.979 29.460 0.125 0.000 1.192 181 W HN 1.033 nan 8.180 nan 0.000 0.565 182 K N 1.867 121.795 120.400 -0.787 0.000 3.500 182 K HA -0.224 4.100 4.320 0.006 0.000 0.313 182 K C 0.377 176.712 176.600 -0.442 0.000 1.338 182 K CA 1.427 57.087 56.287 -1.045 0.000 0.963 182 K CB -1.618 29.963 32.500 -1.531 0.000 1.267 182 K HN 0.690 nan 8.250 nan 0.000 0.448 183 T N -1.025 113.345 114.554 -0.306 0.000 2.919 183 T HA 0.494 4.848 4.350 0.006 0.000 0.302 183 T C 0.147 174.627 174.700 -0.367 0.000 1.031 183 T CA -0.275 61.603 62.100 -0.369 0.000 1.127 183 T CB 1.708 70.198 68.868 -0.630 0.000 0.952 183 T HN 0.148 nan 8.240 nan 0.000 0.540 184 S N 1.348 116.880 115.700 -0.280 0.000 2.570 184 S HA 0.702 5.175 4.470 0.006 0.000 0.286 184 S C -0.857 173.761 174.600 0.030 0.000 1.099 184 S CA -1.059 57.045 58.200 -0.159 0.000 0.913 184 S CB 1.050 64.183 63.200 -0.111 0.000 1.085 184 S HN 0.810 nan 8.310 nan 0.000 0.480 185 F N 0.294 120.169 119.950 -0.125 0.000 2.467 185 F HA 0.905 5.435 4.527 0.006 0.000 0.336 185 F C 0.209 175.970 175.800 -0.064 0.000 1.123 185 F CA -1.289 56.671 58.000 -0.066 0.000 0.964 185 F CB 0.458 39.404 39.000 -0.090 0.000 1.136 185 F HN 0.652 nan 8.300 nan 0.000 0.447 186 A N 3.139 126.009 122.820 0.083 0.000 2.386 186 A HA 0.219 4.543 4.320 0.006 0.000 0.246 186 A C -0.760 176.909 177.584 0.142 0.000 1.089 186 A CA -0.574 51.500 52.037 0.062 0.000 0.790 186 A CB 0.205 19.268 19.000 0.104 0.000 1.042 186 A HN 0.897 nan 8.150 nan 0.000 0.497 187 W N 2.067 123.465 121.300 0.164 0.000 2.347 187 W HA 0.353 5.016 4.660 0.005 0.000 0.333 187 W C 0.903 177.573 176.519 0.253 0.000 1.383 187 W CA 1.622 59.062 57.345 0.159 0.000 1.283 187 W CB 0.230 29.721 29.460 0.052 0.000 1.253 187 W HN 0.786 nan 8.180 nan 0.000 0.563 188 H N 0.415 119.668 119.070 0.305 0.000 3.003 188 H HA 0.443 5.003 4.556 0.007 0.000 0.327 188 H C -0.701 174.525 175.328 -0.169 0.000 1.353 188 H CA -0.852 55.276 56.048 0.134 0.000 1.142 188 H CB 0.727 30.490 29.762 0.001 0.000 1.864 188 H HN 0.253 nan 8.280 nan 0.000 0.529 189 T N -0.741 113.618 114.554 -0.326 0.000 2.936 189 T HA 0.351 4.705 4.350 0.006 0.000 0.282 189 T C 0.091 174.833 174.700 0.071 0.000 1.003 189 T CA -0.933 60.979 62.100 -0.312 0.000 1.005 189 T CB 1.851 70.439 68.868 -0.468 0.000 1.097 189 T HN 0.518 nan 8.240 nan 0.000 0.532 190 E N 1.228 121.495 120.200 0.110 0.000 2.392 190 E HA 0.152 4.506 4.350 0.006 0.000 0.256 190 E C -0.108 176.558 176.600 0.110 0.000 1.145 190 E CA -0.375 56.117 56.400 0.152 0.000 0.929 190 E CB 0.294 30.031 29.700 0.062 0.000 0.998 190 E HN 0.617 nan 8.360 nan 0.000 0.442 191 D N 2.137 122.594 120.400 0.095 0.000 2.525 191 D HA -0.097 4.547 4.640 0.006 0.000 0.235 191 D C 1.008 177.378 176.300 0.116 0.000 1.137 191 D CA 0.557 54.613 54.000 0.094 0.000 0.868 191 D CB 0.379 41.218 40.800 0.066 0.000 1.180 191 D HN 0.276 nan 8.370 nan 0.000 0.465 192 M N 1.172 120.875 119.600 0.172 0.000 2.763 192 M HA -0.261 4.223 4.480 0.006 0.000 0.178 192 M C -0.247 176.282 176.300 0.382 0.000 0.620 192 M CA 0.733 56.200 55.300 0.278 0.000 0.594 192 M CB -1.897 30.926 32.600 0.373 0.000 2.167 192 M HN 0.510 nan 8.290 nan 0.000 0.512 193 D N -0.198 120.354 120.400 0.252 0.000 2.708 193 D HA -0.188 4.455 4.640 0.006 0.000 0.236 193 D C 0.284 176.704 176.300 0.201 0.000 1.146 193 D CA 0.775 54.912 54.000 0.228 0.000 0.662 193 D CB -1.277 39.708 40.800 0.309 0.000 1.059 193 D HN 0.523 nan 8.370 nan 0.000 0.428 194 L N -0.614 120.616 121.223 0.012 0.000 2.475 194 L HA 0.147 4.491 4.340 0.006 0.000 0.250 194 L C 1.224 177.872 176.870 -0.369 0.000 1.224 194 L CA -0.309 54.307 54.840 -0.372 0.000 0.821 194 L CB 0.193 41.956 42.059 -0.493 0.000 1.141 194 L HN -0.041 nan 8.230 nan 0.000 0.494 195 Y N -0.442 119.429 120.300 -0.716 0.000 2.299 195 Y HA 0.293 4.846 4.550 0.006 0.000 0.335 195 Y C 0.663 176.118 175.900 -0.743 0.000 1.287 195 Y CA -0.286 57.273 58.100 -0.902 0.000 1.424 195 Y CB 1.050 38.380 38.460 -1.883 0.000 1.326 195 Y HN 0.536 nan 8.280 nan 0.000 0.567 196 S N 1.417 116.927 115.700 -0.317 0.000 2.595 196 S HA 0.747 5.221 4.470 0.006 0.000 0.281 196 S C -1.257 173.448 174.600 0.176 0.000 1.117 196 S CA -0.906 57.261 58.200 -0.055 0.000 0.873 196 S CB 1.906 65.118 63.200 0.019 0.000 1.108 196 S HN 0.667 nan 8.310 nan 0.000 0.477 197 I N 1.720 122.456 120.570 0.276 0.000 2.509 197 I HA 0.564 4.737 4.170 0.006 0.000 0.293 197 I C -1.477 174.794 176.117 0.256 0.000 1.020 197 I CA -0.604 60.874 61.300 0.297 0.000 1.088 197 I CB 1.726 39.858 38.000 0.220 0.000 1.267 197 I HN 0.840 nan 8.210 nan 0.000 0.430 198 N N 6.375 125.247 118.700 0.287 0.000 2.480 198 N HA 0.212 4.956 4.740 0.006 0.000 0.289 198 N C -2.196 173.453 175.510 0.232 0.000 1.073 198 N CA -0.320 52.876 53.050 0.243 0.000 0.885 198 N CB 1.752 40.388 38.487 0.247 0.000 1.421 198 N HN 0.562 nan 8.380 nan 0.000 0.503 199 Y N 3.842 124.142 120.300 -0.000 0.000 2.328 199 Y HA 0.461 5.014 4.550 0.006 0.000 0.337 199 Y C -0.859 174.848 175.900 -0.321 0.000 0.966 199 Y CA -0.930 56.964 58.100 -0.343 0.000 1.136 199 Y CB 0.950 39.119 38.460 -0.486 0.000 1.170 199 Y HN 0.443 nan 8.280 nan 0.000 0.470 200 L N 7.435 128.115 121.223 -0.905 0.000 2.312 200 L HA 0.210 4.553 4.340 0.006 0.000 0.287 200 L C 1.066 177.316 176.870 -1.033 0.000 1.091 200 L CA 0.447 54.846 54.840 -0.736 0.000 0.846 200 L CB -0.317 41.453 42.059 -0.480 0.000 1.219 200 L HN 0.818 nan 8.230 nan 0.000 0.439 201 H N 4.941 123.582 119.070 -0.715 0.000 2.321 201 H HA -0.031 4.528 4.556 0.006 0.000 0.300 201 H C -0.048 174.974 175.328 -0.509 0.000 1.087 201 H CA 2.017 57.779 56.048 -0.477 0.000 1.319 201 H CB 0.187 29.720 29.762 -0.382 0.000 1.379 201 H HN 0.585 nan 8.280 nan 0.000 0.501 202 F N -3.004 116.695 119.950 -0.417 0.000 2.773 202 F HA 0.524 5.055 4.527 0.006 0.000 0.314 202 F C 0.326 175.945 175.800 -0.302 0.000 1.160 202 F CA -0.396 57.374 58.000 -0.383 0.000 0.920 202 F CB 0.852 39.548 39.000 -0.505 0.000 1.323 202 F HN 0.345 nan 8.300 nan 0.000 0.457 203 G N 0.756 109.642 108.800 0.143 0.000 2.548 203 G HA2 0.129 4.093 3.960 0.006 0.000 0.208 203 G HA3 0.129 4.093 3.960 0.006 0.000 0.208 203 G C -1.217 173.693 174.900 0.016 0.000 1.308 203 G CA -0.478 44.673 45.100 0.085 0.000 0.924 203 G HN 0.875 nan 8.290 nan 0.000 0.540 204 E N 1.199 121.428 120.200 0.048 0.000 2.371 204 E HA 0.470 4.823 4.350 0.006 0.000 0.257 204 E C -1.941 174.623 176.600 -0.061 0.000 1.134 204 E CA -1.373 55.066 56.400 0.066 0.000 0.919 204 E CB 0.080 29.898 29.700 0.198 0.000 1.025 204 E HN 0.291 nan 8.360 nan 0.000 0.438 205 P HA 0.071 nan 4.420 nan 0.000 0.271 205 P C -0.493 176.530 177.300 -0.461 0.000 1.233 205 P CA 0.107 62.953 63.100 -0.423 0.000 0.789 205 P CB 0.500 31.768 31.700 -0.721 0.000 0.951 206 K N 0.962 121.161 120.400 -0.334 0.000 2.376 206 K HA 0.473 4.796 4.320 0.006 0.000 0.257 206 K C -0.990 175.482 176.600 -0.213 0.000 0.939 206 K CA -0.372 55.771 56.287 -0.240 0.000 0.809 206 K CB 0.809 33.244 32.500 -0.108 0.000 1.121 206 K HN 0.301 nan 8.250 nan 0.000 0.425 207 S N 2.899 118.327 115.700 -0.453 0.000 2.509 207 S HA 0.546 5.020 4.470 0.006 0.000 0.297 207 S C -1.510 172.779 174.600 -0.520 0.000 1.118 207 S CA -0.619 57.324 58.200 -0.428 0.000 1.074 207 S CB 0.488 63.329 63.200 -0.598 0.000 1.038 207 S HN 0.466 nan 8.310 nan 0.000 0.498 208 W N 1.553 122.595 121.300 -0.431 0.000 2.844 208 W HA 0.606 5.270 4.660 0.007 0.000 0.340 208 W C -1.222 175.045 176.519 -0.421 0.000 1.093 208 W CA -0.705 56.478 57.345 -0.270 0.000 1.212 208 W CB 0.662 30.114 29.460 -0.013 0.000 1.422 208 W HN 0.542 nan 8.180 nan 0.000 0.515 209 Y N 1.005 121.455 120.300 0.251 0.000 2.509 209 Y HA 0.678 5.232 4.550 0.006 0.000 0.341 209 Y C 0.314 176.467 175.900 0.423 0.000 1.038 209 Y CA -1.061 57.255 58.100 0.359 0.000 1.089 209 Y CB 2.495 41.143 38.460 0.314 0.000 1.241 209 Y HN 0.258 nan 8.280 nan 0.000 0.468 210 S N 0.858 117.008 115.700 0.750 0.000 2.541 210 S HA 0.761 5.235 4.470 0.006 0.000 0.271 210 S C -1.938 173.050 174.600 0.646 0.000 1.133 210 S CA -0.597 58.007 58.200 0.673 0.000 0.876 210 S CB 1.233 64.699 63.200 0.443 0.000 1.105 210 S HN 0.389 nan 8.310 nan 0.000 0.470 211 V N 5.023 125.266 119.914 0.548 0.000 2.448 211 V HA 0.495 4.619 4.120 0.006 0.000 0.295 211 V C -2.353 173.900 176.094 0.265 0.000 1.025 211 V CA -2.075 60.437 62.300 0.353 0.000 0.859 211 V CB 1.676 33.610 31.823 0.184 0.000 0.988 211 V HN 0.738 nan 8.190 nan 0.000 0.431 212 P HA 0.083 nan 4.420 nan 0.000 0.264 212 P C -2.093 175.253 177.300 0.077 0.000 1.183 212 P CA -0.782 62.411 63.100 0.155 0.000 0.763 212 P CB 0.139 31.969 31.700 0.216 0.000 0.807 213 P HA -0.238 nan 4.420 nan 0.000 0.217 213 P C 1.289 178.415 177.300 -0.289 0.000 1.151 213 P CA 1.551 64.587 63.100 -0.108 0.000 0.849 213 P CB -0.340 31.328 31.700 -0.053 0.000 0.787 214 E N -1.583 118.482 120.200 -0.225 0.000 2.333 214 E HA -0.206 4.148 4.350 0.006 0.000 0.198 214 E C 0.815 177.173 176.600 -0.403 0.000 1.007 214 E CA 1.064 57.318 56.400 -0.244 0.000 0.845 214 E CB -0.749 28.820 29.700 -0.219 0.000 0.766 214 E HN 0.457 nan 8.360 nan 0.000 0.507 215 H N -0.454 118.644 119.070 0.047 0.000 2.784 215 H HA 0.227 4.786 4.556 0.006 0.000 0.273 215 H C 1.775 177.127 175.328 0.040 0.000 1.112 215 H CA 0.407 56.485 56.048 0.050 0.000 1.162 215 H CB 0.931 30.717 29.762 0.039 0.000 1.586 215 H HN 0.304 nan 8.280 nan 0.000 0.548 216 G N 1.761 110.640 108.800 0.131 0.000 2.440 216 G HA2 -0.251 3.713 3.960 0.006 0.000 0.218 216 G HA3 -0.251 3.713 3.960 0.006 0.000 0.218 216 G C 1.828 176.824 174.900 0.159 0.000 1.154 216 G CA 0.356 45.512 45.100 0.093 0.000 0.767 216 G HN 0.167 nan 8.290 nan 0.000 0.552 217 K N 0.214 120.787 120.400 0.288 0.000 2.147 217 K HA -0.018 4.306 4.320 0.006 0.000 0.205 217 K C 2.440 179.078 176.600 0.064 0.000 1.049 217 K CA 0.697 57.108 56.287 0.206 0.000 0.936 217 K CB -0.241 32.368 32.500 0.182 0.000 0.722 217 K HN 0.278 nan 8.250 nan 0.000 0.446 218 R N 0.648 121.179 120.500 0.052 0.000 2.075 218 R HA -0.096 4.248 4.340 0.006 0.000 0.232 218 R C 2.346 178.576 176.300 -0.117 0.000 1.126 218 R CA 0.890 56.986 56.100 -0.007 0.000 0.963 218 R CB -0.321 30.012 30.300 0.054 0.000 0.858 218 R HN 0.047 nan 8.270 nan 0.000 0.435 219 L N 1.453 122.568 121.223 -0.181 0.000 2.042 219 L HA -0.174 4.169 4.340 0.006 0.000 0.210 219 L C 1.624 178.267 176.870 -0.378 0.000 1.076 219 L CA 1.893 56.514 54.840 -0.364 0.000 0.749 219 L CB -0.363 41.354 42.059 -0.571 0.000 0.893 219 L HN 0.209 nan 8.230 nan 0.000 0.432 220 E N -0.629 119.390 120.200 -0.302 0.000 2.058 220 E HA -0.290 4.064 4.350 0.006 0.000 0.194 220 E C 2.376 178.907 176.600 -0.115 0.000 0.997 220 E CA 1.605 57.887 56.400 -0.196 0.000 0.801 220 E CB -0.291 29.390 29.700 -0.032 0.000 0.746 220 E HN 0.619 nan 8.360 nan 0.000 0.450 221 R N 1.026 121.462 120.500 -0.106 0.000 2.091 221 R HA -0.143 4.201 4.340 0.006 0.000 0.238 221 R C 2.164 178.322 176.300 -0.236 0.000 1.136 221 R CA 1.697 57.728 56.100 -0.115 0.000 0.959 221 R CB -1.541 28.704 30.300 -0.092 0.000 0.856 221 R HN 0.147 nan 8.270 nan 0.000 0.437 222 L N 0.014 121.030 121.223 -0.346 0.000 1.994 222 L HA 0.020 4.363 4.340 0.006 0.000 0.208 222 L C 2.937 179.326 176.870 -0.802 0.000 1.071 222 L CA 2.269 56.706 54.840 -0.672 0.000 0.745 222 L CB -0.651 41.034 42.059 -0.623 0.000 0.892 222 L HN 0.458 nan 8.230 nan 0.000 0.431 223 A N -0.914 121.694 122.820 -0.353 0.000 1.908 223 A HA -0.271 4.052 4.320 0.006 0.000 0.218 223 A C 2.519 180.274 177.584 0.286 0.000 1.181 223 A CA 2.109 54.190 52.037 0.074 0.000 0.627 223 A CB -0.829 18.232 19.000 0.100 0.000 0.818 223 A HN 0.338 nan 8.150 nan 0.000 0.445 224 K N -0.476 120.022 120.400 0.164 0.000 2.063 224 K HA -0.101 4.222 4.320 0.006 0.000 0.208 224 K C 2.146 178.727 176.600 -0.031 0.000 1.048 224 K CA 1.805 58.179 56.287 0.144 0.000 0.928 224 K CB -1.379 31.176 32.500 0.092 0.000 0.713 224 K HN 0.662 nan 8.250 nan 0.000 0.442 225 G N -0.825 107.862 108.800 -0.188 0.000 2.408 225 G HA2 -0.095 3.869 3.960 0.006 0.000 0.217 225 G HA3 -0.095 3.869 3.960 0.006 0.000 0.217 225 G C 1.350 176.139 174.900 -0.184 0.000 1.150 225 G CA 0.749 45.706 45.100 -0.237 0.000 0.776 225 G HN 0.491 nan 8.290 nan 0.000 0.542 226 F N -0.005 119.779 119.950 -0.277 0.000 2.325 226 F HA 0.288 4.818 4.527 0.006 0.000 0.299 226 F C 0.673 175.993 175.800 -0.800 0.000 1.090 226 F CA -0.399 57.258 58.000 -0.571 0.000 1.392 226 F CB -0.323 38.250 39.000 -0.712 0.000 1.053 226 F HN 0.024 nan 8.300 nan 0.000 0.521 227 F N 0.346 120.329 119.950 0.055 0.000 2.584 227 F HA 0.339 4.870 4.527 0.006 0.000 0.328 227 F C -1.762 173.888 175.800 -0.250 0.000 1.407 227 F CA -1.911 56.027 58.000 -0.103 0.000 1.145 227 F CB 0.311 39.226 39.000 -0.143 0.000 1.440 227 F HN -0.259 nan 8.300 nan 0.000 0.580 228 P HA -0.088 nan 4.420 nan 0.000 0.219 228 P C 1.744 178.986 177.300 -0.096 0.000 1.150 228 P CA 1.323 64.375 63.100 -0.081 0.000 0.814 228 P CB 0.336 32.001 31.700 -0.058 0.000 0.787 229 G N 0.301 109.057 108.800 -0.074 0.000 2.404 229 G HA2 -0.206 3.758 3.960 0.006 0.000 0.215 229 G HA3 -0.206 3.758 3.960 0.006 0.000 0.215 229 G C 1.741 176.573 174.900 -0.113 0.000 1.174 229 G CA 0.925 45.989 45.100 -0.060 0.000 0.780 229 G HN 0.218 nan 8.290 nan 0.000 0.537 230 S N 1.284 116.850 115.700 -0.223 0.000 2.370 230 S HA -0.067 4.407 4.470 0.006 0.000 0.226 230 S C 2.770 177.101 174.600 -0.448 0.000 1.033 230 S CA 1.278 59.254 58.200 -0.373 0.000 1.011 230 S CB -0.429 62.358 63.200 -0.688 0.000 0.852 230 S HN 0.593 nan 8.310 nan 0.000 0.457 231 A N 1.213 123.694 122.820 -0.565 0.000 1.902 231 A HA -0.112 4.212 4.320 0.006 0.000 0.217 231 A C 2.359 179.926 177.584 -0.028 0.000 1.181 231 A CA 2.053 53.972 52.037 -0.196 0.000 0.623 231 A CB -1.373 17.573 19.000 -0.092 0.000 0.818 231 A HN 0.595 nan 8.150 nan 0.000 0.443 232 Q N -0.862 118.910 119.800 -0.047 0.000 2.291 232 Q HA -0.039 4.304 4.340 0.006 0.000 0.205 232 Q C 2.123 178.136 176.000 0.022 0.000 0.970 232 Q CA 1.972 57.773 55.803 -0.003 0.000 0.876 232 Q CB -1.006 27.726 28.738 -0.010 0.000 0.935 232 Q HN 0.701 nan 8.270 nan 0.000 0.455 233 S N -1.690 114.024 115.700 0.024 0.000 2.478 233 S HA 0.270 4.744 4.470 0.006 0.000 0.222 233 S C 0.496 175.162 174.600 0.111 0.000 1.008 233 S CA 0.369 58.607 58.200 0.062 0.000 0.928 233 S CB 0.121 63.360 63.200 0.065 0.000 0.781 233 S HN 0.788 nan 8.310 nan 0.000 0.518 234 C N 2.719 122.097 119.300 0.130 0.000 2.832 234 C HA 0.271 4.735 4.460 0.006 0.000 0.383 234 C C 1.294 176.396 174.990 0.187 0.000 1.046 234 C CA -0.934 58.190 59.018 0.176 0.000 1.242 234 C CB 0.601 28.503 27.740 0.269 0.000 1.693 234 C HN 0.658 nan 8.230 nan 0.000 0.497 235 E N 3.788 124.078 120.200 0.151 0.000 2.049 235 E HA -0.185 4.168 4.350 0.006 0.000 0.198 235 E C 1.193 177.894 176.600 0.170 0.000 1.007 235 E CA 1.769 58.261 56.400 0.153 0.000 0.809 235 E CB -0.075 29.691 29.700 0.109 0.000 0.749 235 E HN 0.790 nan 8.360 nan 0.000 0.450 236 A N 1.093 123.983 122.820 0.117 0.000 3.105 236 A HA 0.272 4.595 4.320 0.006 0.000 0.272 236 A C 1.092 178.610 177.584 -0.111 0.000 1.466 236 A CA -0.491 51.572 52.037 0.043 0.000 1.101 236 A CB -1.239 17.807 19.000 0.077 0.000 1.065 236 A HN 0.482 nan 8.150 nan 0.000 0.643 237 F N -1.503 118.315 119.950 -0.221 0.000 2.333 237 F HA -0.085 4.446 4.527 0.006 0.000 0.300 237 F C 1.226 176.739 175.800 -0.478 0.000 1.083 237 F CA 0.899 58.533 58.000 -0.611 0.000 1.395 237 F CB -0.557 38.244 39.000 -0.331 0.000 1.056 237 F HN 0.221 nan 8.300 nan 0.000 0.529 238 L N 0.563 121.189 121.223 -0.994 0.000 2.187 238 L HA -0.130 4.213 4.340 0.006 0.000 0.213 238 L C 2.570 179.356 176.870 -0.141 0.000 1.100 238 L CA 1.085 55.603 54.840 -0.536 0.000 0.765 238 L CB -0.678 41.174 42.059 -0.346 0.000 0.904 238 L HN 0.175 nan 8.230 nan 0.000 0.437 239 R N -0.674 119.761 120.500 -0.108 0.000 2.237 239 R HA -0.121 4.223 4.340 0.006 0.000 0.219 239 R C 1.820 178.205 176.300 0.143 0.000 1.080 239 R CA 0.817 56.947 56.100 0.050 0.000 0.995 239 R CB -0.438 29.917 30.300 0.091 0.000 0.875 239 R HN 0.612 nan 8.270 nan 0.000 0.462 240 H N 0.842 119.941 119.070 0.048 0.000 2.543 240 H HA 0.002 4.563 4.556 0.007 0.000 0.286 240 H C 0.189 175.524 175.328 0.011 0.000 1.037 240 H CA 0.096 56.167 56.048 0.039 0.000 1.250 240 H CB 0.020 29.816 29.762 0.057 0.000 1.373 240 H HN -0.004 nan 8.280 nan 0.000 0.580 241 K N -0.437 120.029 120.400 0.110 0.000 3.148 241 K HA -0.235 4.089 4.320 0.006 0.000 0.267 241 K C 0.121 176.750 176.600 0.050 0.000 0.996 241 K CA 0.633 56.956 56.287 0.060 0.000 0.737 241 K CB -1.059 31.430 32.500 -0.018 0.000 1.308 241 K HN 0.468 nan 8.250 nan 0.000 0.470 242 M N -0.827 118.796 119.600 0.037 0.000 2.306 242 M HA 0.021 4.504 4.480 0.006 0.000 0.292 242 M C -0.157 176.119 176.300 -0.040 0.000 1.018 242 M CA 0.242 55.521 55.300 -0.036 0.000 1.007 242 M CB 1.217 33.754 32.600 -0.106 0.000 1.510 242 M HN 0.001 nan 8.290 nan 0.000 0.537 243 T N 2.661 117.218 114.554 0.005 0.000 2.743 243 T HA 0.584 4.938 4.350 0.006 0.000 0.292 243 T C -0.401 174.439 174.700 0.234 0.000 0.972 243 T CA -0.234 61.864 62.100 -0.003 0.000 0.967 243 T CB 1.027 69.837 68.868 -0.097 0.000 0.926 243 T HN 0.113 nan 8.240 nan 0.000 0.459 244 L N 4.710 126.126 121.223 0.321 0.000 2.322 244 L HA 0.679 5.022 4.340 0.006 0.000 0.281 244 L C -0.502 176.751 176.870 0.638 0.000 1.014 244 L CA -0.947 54.202 54.840 0.514 0.000 0.815 244 L CB 1.504 43.827 42.059 0.439 0.000 1.247 244 L HN 0.521 nan 8.230 nan 0.000 0.421 245 I N 1.778 122.763 120.570 0.691 0.000 2.512 245 I HA 0.213 4.386 4.170 0.006 0.000 0.287 245 I C 0.232 176.374 176.117 0.042 0.000 1.069 245 I CA -0.441 61.054 61.300 0.326 0.000 1.056 245 I CB 2.334 40.405 38.000 0.117 0.000 1.229 245 I HN 0.652 nan 8.210 nan 0.000 0.429 246 S N 6.418 121.810 115.700 -0.512 0.000 2.584 246 S HA 0.305 4.778 4.470 0.006 0.000 0.270 246 S C -1.556 172.551 174.600 -0.822 0.000 1.346 246 S CA -0.828 56.570 58.200 -1.337 0.000 1.018 246 S CB 0.750 63.131 63.200 -1.366 0.000 0.899 246 S HN 0.508 nan 8.310 nan 0.000 0.542 247 P HA -0.082 nan 4.420 nan 0.000 0.218 247 P C 1.576 178.652 177.300 -0.374 0.000 1.149 247 P CA 0.917 63.577 63.100 -0.733 0.000 0.817 247 P CB -0.094 31.408 31.700 -0.330 0.000 0.785 248 L N -1.617 119.421 121.223 -0.309 0.000 2.083 248 L HA -0.147 4.196 4.340 0.006 0.000 0.209 248 L C 2.771 179.555 176.870 -0.144 0.000 1.083 248 L CA 1.301 56.048 54.840 -0.156 0.000 0.752 248 L CB -0.753 41.216 42.059 -0.149 0.000 0.899 248 L HN -0.041 nan 8.230 nan 0.000 0.433 249 M N -0.557 118.916 119.600 -0.212 0.000 2.132 249 M HA -0.167 4.317 4.480 0.006 0.000 0.263 249 M C 2.367 178.682 176.300 0.025 0.000 1.065 249 M CA 1.681 56.926 55.300 -0.092 0.000 1.122 249 M CB -0.852 31.629 32.600 -0.197 0.000 1.365 249 M HN 0.238 nan 8.290 nan 0.000 0.411 250 L N -0.464 120.669 121.223 -0.150 0.000 2.042 250 L HA -0.271 4.073 4.340 0.006 0.000 0.210 250 L C 2.571 179.470 176.870 0.049 0.000 1.076 250 L CA 1.334 56.094 54.840 -0.134 0.000 0.749 250 L CB -0.772 40.984 42.059 -0.504 0.000 0.893 250 L HN 0.327 nan 8.230 nan 0.000 0.432 251 K N 0.376 120.829 120.400 0.087 0.000 2.032 251 K HA -0.249 4.075 4.320 0.006 0.000 0.209 251 K C 2.194 178.813 176.600 0.032 0.000 1.048 251 K CA 1.532 57.910 56.287 0.151 0.000 0.927 251 K CB -0.116 32.477 32.500 0.155 0.000 0.712 251 K HN 0.149 nan 8.250 nan 0.000 0.441 252 K N -0.217 120.162 120.400 -0.035 0.000 2.211 252 K HA -0.160 4.163 4.320 0.006 0.000 0.204 252 K C 0.730 177.096 176.600 -0.390 0.000 1.047 252 K CA 1.416 57.575 56.287 -0.213 0.000 0.935 252 K CB 0.079 32.421 32.500 -0.263 0.000 0.728 252 K HN 0.173 nan 8.250 nan 0.000 0.452 253 Y N -0.783 119.526 120.300 0.015 0.000 2.681 253 Y HA 0.247 4.801 4.550 0.006 0.000 0.267 253 Y C 0.899 176.790 175.900 -0.015 0.000 1.166 253 Y CA -0.002 58.103 58.100 0.009 0.000 1.209 253 Y CB 1.320 39.804 38.460 0.040 0.000 1.161 253 Y HN 0.205 nan 8.280 nan 0.000 0.534 254 G N 0.845 109.691 108.800 0.077 0.000 2.179 254 G HA2 -0.275 3.689 3.960 0.006 0.000 0.257 254 G HA3 -0.275 3.689 3.960 0.006 0.000 0.257 254 G C -0.059 174.856 174.900 0.025 0.000 1.010 254 G CA -0.062 45.062 45.100 0.039 0.000 0.736 254 G HN 0.195 nan 8.290 nan 0.000 0.513 255 I N 1.406 122.009 120.570 0.055 0.000 2.379 255 I HA 0.234 4.408 4.170 0.006 0.000 0.290 255 I C -1.754 174.426 176.117 0.106 0.000 1.063 255 I CA -2.768 58.545 61.300 0.021 0.000 1.351 255 I CB 0.416 38.395 38.000 -0.036 0.000 1.410 255 I HN -0.107 nan 8.210 nan 0.000 0.505 256 P HA 0.271 nan 4.420 nan 0.000 0.271 256 P C -0.795 176.639 177.300 0.224 0.000 1.216 256 P CA 0.198 63.296 63.100 -0.004 0.000 0.771 256 P CB 0.387 31.926 31.700 -0.268 0.000 0.864 257 F N -0.212 119.774 119.950 0.060 0.000 2.713 257 F HA 0.757 5.288 4.527 0.007 0.000 0.311 257 F C -1.634 174.280 175.800 0.190 0.000 1.141 257 F CA -1.020 57.078 58.000 0.163 0.000 0.939 257 F CB 1.439 40.571 39.000 0.220 0.000 1.325 257 F HN 0.092 nan 8.300 nan 0.000 0.453 258 D N 0.434 120.987 120.400 0.256 0.000 2.531 258 D HA 0.566 5.210 4.640 0.006 0.000 0.244 258 D C -1.694 174.846 176.300 0.400 0.000 1.090 258 D CA -0.494 53.586 54.000 0.134 0.000 0.989 258 D CB 2.752 43.611 40.800 0.098 0.000 1.433 258 D HN 0.767 nan 8.370 nan 0.000 0.492 259 K N -0.462 120.102 120.400 0.274 0.000 2.443 259 K HA 0.816 5.139 4.320 0.006 0.000 0.251 259 K C -1.390 175.255 176.600 0.075 0.000 0.972 259 K CA -1.116 55.316 56.287 0.242 0.000 0.833 259 K CB 2.920 35.615 32.500 0.325 0.000 1.317 259 K HN 0.128 nan 8.250 nan 0.000 0.441 260 V N 0.439 120.350 119.914 -0.006 0.000 3.098 260 V HA 0.391 4.514 4.120 0.006 0.000 0.294 260 V C -1.771 174.254 176.094 -0.115 0.000 1.351 260 V CA -0.277 61.975 62.300 -0.079 0.000 0.999 260 V CB 2.680 34.457 31.823 -0.076 0.000 1.104 260 V HN 0.921 nan 8.190 nan 0.000 0.438 261 T N 5.394 119.826 114.554 -0.203 0.000 2.779 261 T HA 0.409 4.763 4.350 0.006 0.000 0.280 261 T C -0.647 173.966 174.700 -0.144 0.000 0.987 261 T CA -0.119 61.856 62.100 -0.209 0.000 0.966 261 T CB 1.243 69.884 68.868 -0.378 0.000 0.933 261 T HN 0.782 nan 8.240 nan 0.000 0.442 262 Q N 3.404 123.160 119.800 -0.074 0.000 2.274 262 Q HA 0.226 4.570 4.340 0.006 0.000 0.256 262 Q C -0.431 175.481 176.000 -0.147 0.000 0.927 262 Q CA -0.563 55.184 55.803 -0.093 0.000 0.939 262 Q CB 0.722 29.477 28.738 0.030 0.000 1.201 262 Q HN 0.548 nan 8.270 nan 0.000 0.426 263 E N 1.723 121.831 120.200 -0.154 0.000 2.254 263 E HA 0.416 4.769 4.350 0.006 0.000 0.261 263 E C -0.636 175.845 176.600 -0.198 0.000 1.051 263 E CA -0.661 55.648 56.400 -0.153 0.000 0.902 263 E CB 1.086 30.725 29.700 -0.103 0.000 1.168 263 E HN 0.758 nan 8.360 nan 0.000 0.423 264 A N 0.129 122.841 122.820 -0.180 0.000 2.540 264 A HA 0.359 4.683 4.320 0.006 0.000 0.239 264 A C 1.187 178.634 177.584 -0.229 0.000 1.061 264 A CA 1.014 52.914 52.037 -0.229 0.000 0.758 264 A CB -0.645 18.279 19.000 -0.127 0.000 0.991 264 A HN 0.826 nan 8.150 nan 0.000 0.502 265 G N 1.538 110.104 108.800 -0.390 0.000 2.175 265 G HA2 -0.183 3.780 3.960 0.006 0.000 0.244 265 G HA3 -0.183 3.780 3.960 0.006 0.000 0.244 265 G C -0.057 174.707 174.900 -0.225 0.000 0.982 265 G CA 0.489 45.446 45.100 -0.238 0.000 0.641 265 G HN 0.881 nan 8.290 nan 0.000 0.527 266 E N -0.643 119.326 120.200 -0.385 0.000 2.207 266 E HA 0.651 5.004 4.350 0.006 0.000 0.270 266 E C -0.780 175.660 176.600 -0.266 0.000 0.927 266 E CA -0.877 55.390 56.400 -0.221 0.000 0.799 266 E CB 1.211 30.811 29.700 -0.166 0.000 1.172 266 E HN 0.132 nan 8.360 nan 0.000 0.404 267 F N 1.888 121.866 119.950 0.047 0.000 2.399 267 F HA 0.358 4.889 4.527 0.006 0.000 0.334 267 F C 0.322 176.118 175.800 -0.007 0.000 1.097 267 F CA -0.668 57.416 58.000 0.140 0.000 1.076 267 F CB 0.908 40.078 39.000 0.282 0.000 1.162 267 F HN 0.129 nan 8.300 nan 0.000 0.495 268 M N 4.570 124.234 119.600 0.107 0.000 2.456 268 M HA 0.470 4.954 4.480 0.006 0.000 0.324 268 M C -0.836 175.438 176.300 -0.042 0.000 1.124 268 M CA -0.701 54.495 55.300 -0.175 0.000 0.959 268 M CB 2.030 34.150 32.600 -0.801 0.000 1.692 268 M HN 0.277 nan 8.290 nan 0.000 0.444 269 I N 2.130 122.647 120.570 -0.088 0.000 2.406 269 I HA 0.383 4.556 4.170 0.006 0.000 0.290 269 I C 0.433 176.349 176.117 -0.335 0.000 0.999 269 I CA -0.406 60.814 61.300 -0.135 0.000 1.124 269 I CB 1.769 39.668 38.000 -0.170 0.000 1.289 269 I HN 0.693 nan 8.210 nan 0.000 0.441 270 T N 3.200 117.542 114.554 -0.352 0.000 2.895 270 T HA 0.716 5.069 4.350 0.006 0.000 0.283 270 T C -0.603 173.818 174.700 -0.465 0.000 1.014 270 T CA -0.352 61.544 62.100 -0.340 0.000 1.037 270 T CB 1.202 69.819 68.868 -0.420 0.000 1.006 270 T HN 0.155 nan 8.240 nan 0.000 0.468 271 F N 1.654 121.463 119.950 -0.235 0.000 2.483 271 F HA 0.548 5.078 4.527 0.006 0.000 0.329 271 F C -2.163 173.291 175.800 -0.576 0.000 1.064 271 F CA -2.817 54.879 58.000 -0.507 0.000 0.986 271 F CB 1.093 39.934 39.000 -0.266 0.000 1.218 271 F HN 0.372 nan 8.300 nan 0.000 0.484 272 P HA -0.123 nan 4.420 nan 0.000 0.260 272 P C -0.460 176.673 177.300 -0.279 0.000 1.172 272 P CA 0.919 63.642 63.100 -0.629 0.000 0.760 272 P CB -0.172 30.782 31.700 -1.243 0.000 0.773 273 Y N 1.707 121.884 120.300 -0.205 0.000 4.490 273 Y HA -0.229 4.324 4.550 0.006 0.000 0.233 273 Y C 0.622 176.460 175.900 -0.104 0.000 1.101 273 Y CA 1.288 59.328 58.100 -0.099 0.000 2.010 273 Y CB -1.678 36.868 38.460 0.144 0.000 1.622 273 Y HN 0.478 nan 8.280 nan 0.000 0.675 274 G N 1.227 109.958 108.800 -0.114 0.000 2.457 274 G HA2 0.368 4.331 3.960 0.006 0.000 0.316 274 G HA3 0.368 4.331 3.960 0.006 0.000 0.316 274 G C -0.648 174.305 174.900 0.088 0.000 1.030 274 G CA -0.383 44.724 45.100 0.011 0.000 1.073 274 G HN 0.325 nan 8.290 nan 0.000 0.430 275 Y N 3.577 123.917 120.300 0.066 0.000 2.620 275 Y HA 0.180 4.733 4.550 0.006 0.000 0.330 275 Y C 1.390 177.600 175.900 0.515 0.000 1.186 275 Y CA 0.511 58.728 58.100 0.195 0.000 1.467 275 Y CB 0.531 39.072 38.460 0.136 0.000 1.262 275 Y HN 0.663 nan 8.280 nan 0.000 0.550 276 H N 0.820 120.129 119.070 0.398 0.000 3.016 276 H HA 0.916 5.476 4.556 0.006 0.000 0.362 276 H C -1.641 173.532 175.328 -0.258 0.000 1.233 276 H CA -1.331 54.820 56.048 0.172 0.000 1.124 276 H CB 1.356 31.315 29.762 0.329 0.000 1.850 276 H HN 0.666 nan 8.280 nan 0.000 0.549 277 A N 0.317 122.780 122.820 -0.595 0.000 2.602 277 A HA 0.880 5.204 4.320 0.006 0.000 0.290 277 A C -0.475 176.412 177.584 -1.162 0.000 1.114 277 A CA -0.239 51.209 52.037 -0.981 0.000 0.683 277 A CB 1.791 19.794 19.000 -1.661 0.000 1.281 277 A HN 1.432 nan 8.150 nan 0.000 0.416 278 G N -1.363 106.262 108.800 -1.959 0.000 2.348 278 G HA2 0.721 4.685 3.960 0.006 0.000 0.296 278 G HA3 0.721 4.685 3.960 0.006 0.000 0.296 278 G C -1.367 172.827 174.900 -1.178 0.000 1.258 278 G CA 0.271 44.464 45.100 -1.511 0.000 0.868 278 G HN 2.148 nan 8.290 nan 0.000 0.488 279 F N -1.230 118.228 119.950 -0.821 0.000 2.693 279 F HA 0.712 5.242 4.527 0.006 0.000 0.309 279 F C -1.098 174.545 175.800 -0.262 0.000 1.129 279 F CA -1.606 56.024 58.000 -0.617 0.000 0.948 279 F CB 1.046 39.368 39.000 -1.129 0.000 1.315 279 F HN 0.370 nan 8.300 nan 0.000 0.447 280 N N 1.054 119.745 118.700 -0.016 0.000 2.498 280 N HA 0.204 4.947 4.740 0.006 0.000 0.287 280 N C 0.409 176.193 175.510 0.457 0.000 1.097 280 N CA -0.453 52.658 53.050 0.102 0.000 0.973 280 N CB 1.097 39.589 38.487 0.009 0.000 1.153 280 N HN 0.853 nan 8.380 nan 0.000 0.472 281 H N 0.223 119.458 119.070 0.276 0.000 2.436 281 H HA 0.108 4.668 4.556 0.006 0.000 0.294 281 H C 1.118 176.733 175.328 0.478 0.000 1.048 281 H CA 0.202 56.527 56.048 0.462 0.000 1.353 281 H CB 0.778 30.706 29.762 0.276 0.000 1.414 281 H HN 0.676 nan 8.280 nan 0.000 0.536 282 G N -0.099 108.992 108.800 0.484 0.000 2.428 282 G HA2 0.156 4.119 3.960 0.006 0.000 0.305 282 G HA3 0.156 4.119 3.960 0.006 0.000 0.305 282 G C -1.706 173.432 174.900 0.396 0.000 1.260 282 G CA -0.941 44.419 45.100 0.433 0.000 0.853 282 G HN 0.076 nan 8.290 nan 0.000 0.480 283 F N 2.976 123.093 119.950 0.279 0.000 2.590 283 F HA 0.438 4.968 4.527 0.006 0.000 0.389 283 F C 0.370 176.342 175.800 0.288 0.000 1.049 283 F CA -0.271 57.920 58.000 0.319 0.000 1.199 283 F CB -0.096 39.087 39.000 0.304 0.000 1.058 283 F HN 0.792 nan 8.300 nan 0.000 0.556 284 N N 4.588 123.027 118.700 -0.434 0.000 3.106 284 N HA 0.408 5.152 4.740 0.006 0.000 0.253 284 N C -2.009 173.060 175.510 -0.734 0.000 1.506 284 N CA -0.893 51.819 53.050 -0.563 0.000 0.876 284 N CB 1.375 39.700 38.487 -0.270 0.000 1.452 284 N HN 0.656 nan 8.380 nan 0.000 0.542 285 C N 0.597 119.298 119.300 -0.998 0.000 2.516 285 C HA 0.934 5.398 4.460 0.006 0.000 0.338 285 C C -0.786 173.798 174.990 -0.678 0.000 1.132 285 C CA -0.015 58.364 59.018 -1.065 0.000 1.310 285 C CB -0.251 26.479 27.740 -1.684 0.000 1.898 285 C HN 0.965 nan 8.230 nan 0.000 0.452 286 A N 4.353 126.938 122.820 -0.392 0.000 2.356 286 A HA 0.867 5.191 4.320 0.006 0.000 0.323 286 A C -0.905 176.725 177.584 0.077 0.000 1.119 286 A CA -0.411 51.544 52.037 -0.138 0.000 0.790 286 A CB 1.204 20.140 19.000 -0.107 0.000 1.273 286 A HN 0.927 nan 8.150 nan 0.000 0.452 287 E N 0.369 120.706 120.200 0.228 0.000 2.238 287 E HA 0.634 4.988 4.350 0.006 0.000 0.267 287 E C -1.111 175.675 176.600 0.311 0.000 0.887 287 E CA -0.377 56.220 56.400 0.329 0.000 0.769 287 E CB 1.622 31.642 29.700 0.533 0.000 1.187 287 E HN 0.618 nan 8.360 nan 0.000 0.416 288 S N 2.062 117.947 115.700 0.308 0.000 2.550 288 S HA 0.617 5.090 4.470 0.006 0.000 0.270 288 S C -1.421 173.271 174.600 0.154 0.000 1.145 288 S CA -0.339 58.015 58.200 0.256 0.000 0.852 288 S CB 2.110 65.488 63.200 0.298 0.000 1.119 288 S HN 0.517 nan 8.310 nan 0.000 0.465 289 T N 2.119 116.726 114.554 0.088 0.000 2.762 289 T HA 0.500 4.854 4.350 0.006 0.000 0.301 289 T C -1.390 173.322 174.700 0.019 0.000 1.299 289 T CA -0.635 61.460 62.100 -0.008 0.000 1.005 289 T CB 1.049 69.879 68.868 -0.063 0.000 1.377 289 T HN 0.727 nan 8.240 nan 0.000 0.504 290 N N 0.122 118.793 118.700 -0.048 0.000 2.476 290 N HA 0.781 5.524 4.740 0.006 0.000 0.275 290 N C -0.869 174.627 175.510 -0.024 0.000 1.190 290 N CA -0.525 52.472 53.050 -0.089 0.000 0.977 290 N CB 0.887 39.269 38.487 -0.174 0.000 1.200 290 N HN 0.549 nan 8.380 nan 0.000 0.515 291 F N -1.973 117.842 119.950 -0.225 0.000 2.779 291 F HA 0.882 5.413 4.527 0.006 0.000 0.316 291 F C -1.689 173.895 175.800 -0.360 0.000 1.164 291 F CA -1.259 56.573 58.000 -0.281 0.000 0.924 291 F CB 0.817 39.672 39.000 -0.241 0.000 1.348 291 F HN 0.478 nan 8.300 nan 0.000 0.467 292 A N 0.468 123.173 122.820 -0.192 0.000 2.515 292 A HA 0.894 5.218 4.320 0.006 0.000 0.296 292 A C -0.728 176.775 177.584 -0.136 0.000 1.094 292 A CA -0.189 51.669 52.037 -0.297 0.000 0.718 292 A CB 1.453 20.166 19.000 -0.478 0.000 1.307 292 A HN 1.470 nan 8.150 nan 0.000 0.408 293 T N -2.015 112.508 114.554 -0.051 0.000 2.888 293 T HA 0.519 4.873 4.350 0.006 0.000 0.288 293 T C 0.793 175.504 174.700 0.018 0.000 1.063 293 T CA -0.679 61.389 62.100 -0.053 0.000 1.010 293 T CB 1.287 70.108 68.868 -0.078 0.000 1.214 293 T HN 0.557 nan 8.240 nan 0.000 0.533 294 R N -0.302 120.137 120.500 -0.102 0.000 2.127 294 R HA -0.034 4.310 4.340 0.006 0.000 0.238 294 R C 2.634 178.903 176.300 -0.051 0.000 1.134 294 R CA 1.444 57.428 56.100 -0.194 0.000 0.975 294 R CB -0.309 29.858 30.300 -0.221 0.000 0.865 294 R HN 0.635 nan 8.270 nan 0.000 0.447 295 R N 0.087 120.619 120.500 0.053 0.000 2.120 295 R HA -0.205 4.138 4.340 0.006 0.000 0.234 295 R C 1.891 178.315 176.300 0.206 0.000 1.123 295 R CA 1.617 57.787 56.100 0.117 0.000 0.975 295 R CB -0.310 30.079 30.300 0.147 0.000 0.866 295 R HN 0.376 nan 8.270 nan 0.000 0.446 296 W N 1.034 122.376 121.300 0.070 0.000 2.374 296 W HA -0.108 4.555 4.660 0.006 0.000 0.288 296 W C 1.303 177.823 176.519 0.001 0.000 1.218 296 W CA 1.157 58.525 57.345 0.038 0.000 1.245 296 W CB -0.176 29.276 29.460 -0.014 0.000 1.126 296 W HN 0.045 nan 8.180 nan 0.000 0.545 297 I N 0.843 121.096 120.570 -0.528 0.000 2.194 297 I HA -0.342 3.832 4.170 0.006 0.000 0.246 297 I C 2.387 178.079 176.117 -0.709 0.000 1.093 297 I CA 2.099 62.883 61.300 -0.859 0.000 1.355 297 I CB -0.702 37.061 38.000 -0.396 0.000 1.046 297 I HN -0.018 nan 8.210 nan 0.000 0.413 298 E N 0.395 120.346 120.200 -0.414 0.000 2.106 298 E HA -0.211 4.143 4.350 0.006 0.000 0.192 298 E C 2.024 178.385 176.600 -0.397 0.000 0.984 298 E CA 1.569 57.748 56.400 -0.368 0.000 0.806 298 E CB -0.274 29.241 29.700 -0.307 0.000 0.750 298 E HN 0.489 nan 8.360 nan 0.000 0.458 299 Y N -0.480 119.565 120.300 -0.426 0.000 2.181 299 Y HA -0.055 4.499 4.550 0.006 0.000 0.288 299 Y C 2.358 178.027 175.900 -0.385 0.000 1.146 299 Y CA 1.415 59.321 58.100 -0.323 0.000 1.164 299 Y CB -0.780 37.577 38.460 -0.172 0.000 0.982 299 Y HN 0.192 nan 8.280 nan 0.000 0.515 300 G N -0.045 108.346 108.800 -0.682 0.000 2.440 300 G HA2 -0.275 3.689 3.960 0.006 0.000 0.218 300 G HA3 -0.275 3.689 3.960 0.006 0.000 0.218 300 G C 1.623 176.365 174.900 -0.264 0.000 1.154 300 G CA 1.083 45.840 45.100 -0.571 0.000 0.767 300 G HN 0.320 nan 8.290 nan 0.000 0.552 301 K N -0.140 120.068 120.400 -0.319 0.000 2.147 301 K HA -0.043 4.281 4.320 0.006 0.000 0.205 301 K C 2.419 179.023 176.600 0.006 0.000 1.049 301 K CA 1.217 57.442 56.287 -0.104 0.000 0.936 301 K CB -0.027 32.352 32.500 -0.202 0.000 0.722 301 K HN 0.361 nan 8.250 nan 0.000 0.446 302 Q N -0.373 119.380 119.800 -0.078 0.000 2.247 302 Q HA 0.225 4.569 4.340 0.006 0.000 0.211 302 Q C -0.289 175.691 176.000 -0.033 0.000 0.861 302 Q CA -0.392 55.373 55.803 -0.062 0.000 0.949 302 Q CB 1.131 29.778 28.738 -0.153 0.000 1.115 302 Q HN 0.159 nan 8.270 nan 0.000 0.507 303 A N 1.200 124.026 122.820 0.009 0.000 2.546 303 A HA 0.177 4.501 4.320 0.006 0.000 0.243 303 A C 0.186 177.814 177.584 0.074 0.000 1.063 303 A CA 0.024 52.102 52.037 0.068 0.000 0.757 303 A CB 0.289 19.366 19.000 0.129 0.000 0.991 303 A HN 0.095 nan 8.150 nan 0.000 0.503 304 V N 4.970 124.936 119.914 0.085 0.000 2.385 304 V HA 0.273 4.396 4.120 0.006 0.000 0.269 304 V C 0.315 176.475 176.094 0.109 0.000 1.043 304 V CA 0.052 62.406 62.300 0.090 0.000 0.906 304 V CB 0.366 32.244 31.823 0.092 0.000 0.995 304 V HN 0.693 nan 8.190 nan 0.000 0.467 305 L N 4.152 125.438 121.223 0.104 0.000 2.334 305 L HA 0.537 4.880 4.340 0.006 0.000 0.270 305 L C 0.292 177.231 176.870 0.115 0.000 1.018 305 L CA -0.516 54.391 54.840 0.113 0.000 0.811 305 L CB 1.663 43.789 42.059 0.111 0.000 1.271 305 L HN 0.685 nan 8.230 nan 0.000 0.443 306 C N 0.948 120.327 119.300 0.131 0.000 2.576 306 C HA 0.235 4.699 4.460 0.006 0.000 0.401 306 C C 1.626 176.701 174.990 0.142 0.000 1.314 306 C CA -0.028 59.087 59.018 0.162 0.000 1.855 306 C CB -0.170 27.708 27.740 0.230 0.000 2.537 306 C HN 0.942 nan 8.230 nan 0.000 0.578 307 S N 3.180 118.961 115.700 0.135 0.000 2.497 307 S HA -0.070 4.403 4.470 0.006 0.000 0.218 307 S C 1.598 176.260 174.600 0.102 0.000 1.023 307 S CA 0.699 58.962 58.200 0.106 0.000 0.913 307 S CB -0.764 62.490 63.200 0.090 0.000 0.800 307 S HN 1.120 nan 8.310 nan 0.000 0.505 308 C N 2.065 121.445 119.300 0.132 0.000 2.500 308 C HA 0.396 4.860 4.460 0.006 0.000 0.273 308 C C 0.966 175.993 174.990 0.061 0.000 1.428 308 C CA -0.912 58.169 59.018 0.105 0.000 1.766 308 C CB -1.212 26.615 27.740 0.145 0.000 1.817 308 C HN 0.341 nan 8.230 nan 0.000 0.543 309 R N 0.804 121.339 120.500 0.058 0.000 2.711 309 R HA 0.496 4.840 4.340 0.006 0.000 0.284 309 R C -0.602 175.723 176.300 0.041 0.000 0.968 309 R CA -0.479 55.633 56.100 0.020 0.000 0.924 309 R CB 1.464 31.752 30.300 -0.020 0.000 1.162 309 R HN 0.081 nan 8.270 nan 0.000 0.465 310 K N 0.833 121.252 120.400 0.031 0.000 2.237 310 K HA 0.021 4.345 4.320 0.006 0.000 0.270 310 K C -0.086 176.540 176.600 0.043 0.000 1.015 310 K CA -0.324 55.985 56.287 0.038 0.000 0.949 310 K CB 0.516 33.035 32.500 0.031 0.000 0.976 310 K HN 0.889 nan 8.250 nan 0.000 0.472 311 D N 0.621 121.049 120.400 0.048 0.000 2.689 311 D HA -0.159 4.484 4.640 0.006 0.000 0.237 311 D C -0.220 176.115 176.300 0.058 0.000 1.148 311 D CA 0.586 54.617 54.000 0.051 0.000 0.656 311 D CB -0.698 40.128 40.800 0.044 0.000 1.050 311 D HN 0.312 nan 8.370 nan 0.000 0.426 312 M N -0.216 119.425 119.600 0.068 0.000 2.227 312 M HA 0.268 4.751 4.480 0.006 0.000 0.316 312 M C 0.738 177.087 176.300 0.081 0.000 1.144 312 M CA -0.681 54.666 55.300 0.079 0.000 1.121 312 M CB 0.965 33.622 32.600 0.095 0.000 1.440 312 M HN -0.128 nan 8.290 nan 0.000 0.473 313 V N 2.587 122.551 119.914 0.084 0.000 2.446 313 V HA 0.097 4.220 4.120 0.006 0.000 0.276 313 V C 0.371 176.527 176.094 0.103 0.000 1.030 313 V CA 0.084 62.434 62.300 0.084 0.000 1.033 313 V CB -0.259 31.607 31.823 0.071 0.000 0.993 313 V HN 0.664 nan 8.190 nan 0.000 0.477 314 K N 5.988 126.453 120.400 0.108 0.000 2.507 314 K HA 0.598 4.922 4.320 0.006 0.000 0.252 314 K C -1.277 175.412 176.600 0.149 0.000 0.943 314 K CA -0.659 55.706 56.287 0.129 0.000 0.808 314 K CB 1.484 34.053 32.500 0.116 0.000 1.142 314 K HN 0.585 nan 8.250 nan 0.000 0.426 315 I N 2.684 123.370 120.570 0.193 0.000 2.354 315 I HA 0.104 4.278 4.170 0.006 0.000 0.292 315 I C 0.245 176.525 176.117 0.272 0.000 0.989 315 I CA -0.696 60.749 61.300 0.240 0.000 1.188 315 I CB 1.921 40.105 38.000 0.307 0.000 1.342 315 I HN 0.585 nan 8.210 nan 0.000 0.457 316 S N 6.489 122.346 115.700 0.260 0.000 2.515 316 S HA 0.079 4.553 4.470 0.006 0.000 0.285 316 S C 1.149 175.975 174.600 0.377 0.000 1.265 316 S CA -0.356 58.014 58.200 0.283 0.000 1.079 316 S CB 0.355 63.691 63.200 0.225 0.000 0.877 316 S HN 0.491 nan 8.310 nan 0.000 0.493 317 M N 3.443 123.275 119.600 0.386 0.000 2.556 317 M HA 0.033 4.517 4.480 0.006 0.000 0.245 317 M C 1.731 178.194 176.300 0.272 0.000 1.128 317 M CA 0.374 55.873 55.300 0.331 0.000 1.069 317 M CB -1.169 31.488 32.600 0.096 0.000 1.469 317 M HN 0.723 nan 8.290 nan 0.000 0.494 318 D N 0.461 121.103 120.400 0.404 0.000 2.116 318 D HA -0.169 4.475 4.640 0.006 0.000 0.193 318 D C 1.954 178.386 176.300 0.219 0.000 0.998 318 D CA 1.341 55.613 54.000 0.453 0.000 0.836 318 D CB 0.340 41.415 40.800 0.458 0.000 0.951 318 D HN 0.185 nan 8.370 nan 0.000 0.449 319 V N -0.026 119.944 119.914 0.094 0.000 2.407 319 V HA -0.238 3.886 4.120 0.006 0.000 0.248 319 V C 2.108 178.120 176.094 -0.138 0.000 1.055 319 V CA 1.531 63.770 62.300 -0.102 0.000 1.049 319 V CB -0.565 31.118 31.823 -0.232 0.000 0.662 319 V HN 0.144 nan 8.190 nan 0.000 0.455 320 F N -0.573 119.440 119.950 0.105 0.000 2.163 320 F HA -0.080 4.450 4.527 0.006 0.000 0.297 320 F C 2.293 178.151 175.800 0.096 0.000 1.094 320 F CA 1.838 59.955 58.000 0.195 0.000 1.290 320 F CB -0.605 38.487 39.000 0.153 0.000 1.017 320 F HN 0.023 nan 8.300 nan 0.000 0.483 321 V N 0.038 120.007 119.914 0.091 0.000 2.307 321 V HA -0.249 3.874 4.120 0.006 0.000 0.245 321 V C 2.409 178.528 176.094 0.041 0.000 1.045 321 V CA 1.678 63.953 62.300 -0.042 0.000 1.024 321 V CB -0.649 30.953 31.823 -0.368 0.000 0.651 321 V HN 0.225 nan 8.190 nan 0.000 0.449 322 R N 0.048 120.519 120.500 -0.048 0.000 2.083 322 R HA -0.225 4.119 4.340 0.006 0.000 0.237 322 R C 2.492 178.660 176.300 -0.220 0.000 1.137 322 R CA 2.113 58.043 56.100 -0.283 0.000 0.951 322 R CB -0.307 29.721 30.300 -0.453 0.000 0.851 322 R HN 0.473 nan 8.270 nan 0.000 0.434 323 K N -0.431 119.821 120.400 -0.247 0.000 2.031 323 K HA -0.098 4.226 4.320 0.006 0.000 0.205 323 K C 1.386 177.685 176.600 -0.502 0.000 1.049 323 K CA 1.459 57.465 56.287 -0.469 0.000 0.939 323 K CB 0.085 32.132 32.500 -0.755 0.000 0.717 323 K HN 0.075 nan 8.250 nan 0.000 0.438 324 F N -0.189 119.760 119.950 -0.000 0.000 2.720 324 F HA 0.220 4.750 4.527 0.006 0.000 0.301 324 F C 0.508 176.304 175.800 -0.007 0.000 1.103 324 F CA -0.231 57.777 58.000 0.014 0.000 1.291 324 F CB 0.809 39.844 39.000 0.058 0.000 1.086 324 F HN -0.093 nan 8.300 nan 0.000 0.592 325 Q N 0.784 120.656 119.800 0.119 0.000 2.563 325 Q HA 0.153 4.497 4.340 0.006 0.000 0.367 325 Q C -2.008 174.030 176.000 0.065 0.000 0.845 325 Q CA -1.369 54.474 55.803 0.067 0.000 1.077 325 Q CB 0.843 29.593 28.738 0.021 0.000 1.409 325 Q HN 0.047 nan 8.270 nan 0.000 0.396 326 P HA -0.261 nan 4.420 nan 0.000 0.216 326 P C 1.195 178.547 177.300 0.088 0.000 1.150 326 P CA 1.490 64.610 63.100 0.034 0.000 0.837 326 P CB 0.276 31.964 31.700 -0.020 0.000 0.786 327 E N 1.148 121.386 120.200 0.064 0.000 2.160 327 E HA -0.194 4.159 4.350 0.006 0.000 0.195 327 E C 1.742 178.395 176.600 0.089 0.000 0.991 327 E CA 1.210 57.649 56.400 0.065 0.000 0.810 327 E CB -0.776 28.948 29.700 0.040 0.000 0.742 327 E HN 0.306 nan 8.360 nan 0.000 0.466 328 R N -1.043 119.520 120.500 0.105 0.000 2.334 328 R HA 0.090 4.433 4.340 0.006 0.000 0.216 328 R C 1.749 178.169 176.300 0.201 0.000 0.905 328 R CA 0.045 56.215 56.100 0.117 0.000 1.064 328 R CB -0.168 30.173 30.300 0.069 0.000 1.046 328 R HN 0.119 nan 8.270 nan 0.000 0.508 329 Y N 1.941 122.309 120.300 0.112 0.000 2.081 329 Y HA -0.351 4.203 4.550 0.006 0.000 0.280 329 Y C 2.296 178.334 175.900 0.230 0.000 1.163 329 Y CA 1.879 60.097 58.100 0.197 0.000 1.135 329 Y CB -0.089 38.450 38.460 0.131 0.000 0.970 329 Y HN -0.266 nan 8.280 nan 0.000 0.498 330 K N 0.046 120.506 120.400 0.099 0.000 2.026 330 K HA -0.174 4.149 4.320 0.006 0.000 0.208 330 K C 2.050 178.627 176.600 -0.038 0.000 1.048 330 K CA 1.226 57.500 56.287 -0.021 0.000 0.929 330 K CB -1.327 31.206 32.500 0.056 0.000 0.713 330 K HN 0.495 nan 8.250 nan 0.000 0.439 331 L N -0.414 120.829 121.223 0.033 0.000 2.013 331 L HA -0.146 4.197 4.340 0.006 0.000 0.212 331 L C 2.180 179.074 176.870 0.041 0.000 1.073 331 L CA 2.169 57.029 54.840 0.034 0.000 0.753 331 L CB -0.553 41.544 42.059 0.062 0.000 0.890 331 L HN 0.559 nan 8.230 nan 0.000 0.432 332 W N 0.386 121.618 121.300 -0.115 0.000 2.381 332 W HA -0.163 4.500 4.660 0.006 0.000 0.301 332 W C 2.240 178.658 176.519 -0.169 0.000 1.205 332 W CA 1.363 58.634 57.345 -0.124 0.000 1.285 332 W CB -0.072 29.329 29.460 -0.100 0.000 1.133 332 W HN -0.068 nan 8.180 nan 0.000 0.521 333 K N 0.378 120.530 120.400 -0.414 0.000 2.148 333 K HA -0.018 4.306 4.320 0.006 0.000 0.204 333 K C 2.018 178.388 176.600 -0.383 0.000 1.050 333 K CA 1.373 57.305 56.287 -0.591 0.000 0.942 333 K CB -1.190 31.000 32.500 -0.516 0.000 0.724 333 K HN 0.257 nan 8.250 nan 0.000 0.446 334 A N 0.406 123.080 122.820 -0.244 0.000 2.206 334 A HA 0.183 4.507 4.320 0.006 0.000 0.211 334 A C 1.337 178.823 177.584 -0.163 0.000 1.158 334 A CA 1.046 52.984 52.037 -0.165 0.000 0.761 334 A CB -0.453 18.488 19.000 -0.099 0.000 0.801 334 A HN 0.378 nan 8.150 nan 0.000 0.473 335 G N -0.580 108.088 108.800 -0.220 0.000 2.160 335 G HA2 -0.278 3.686 3.960 0.006 0.000 0.251 335 G HA3 -0.278 3.686 3.960 0.006 0.000 0.251 335 G C 0.534 175.380 174.900 -0.090 0.000 1.008 335 G CA 0.741 45.734 45.100 -0.180 0.000 0.724 335 G HN 0.577 nan 8.290 nan 0.000 0.514 336 K N -0.316 120.049 120.400 -0.059 0.000 2.387 336 K HA 0.131 4.455 4.320 0.006 0.000 0.203 336 K C 0.086 176.692 176.600 0.009 0.000 1.030 336 K CA -0.318 55.955 56.287 -0.024 0.000 1.099 336 K CB 0.650 33.136 32.500 -0.024 0.000 0.863 336 K HN 0.221 nan 8.250 nan 0.000 0.529 337 D N 1.826 122.255 120.400 0.048 0.000 2.402 337 D HA 0.037 4.681 4.640 0.006 0.000 0.235 337 D C -0.240 176.087 176.300 0.044 0.000 1.226 337 D CA 0.104 54.154 54.000 0.084 0.000 0.918 337 D CB 0.281 41.205 40.800 0.207 0.000 1.043 337 D HN -0.021 nan 8.370 nan 0.000 0.506 338 N N 2.471 121.176 118.700 0.008 0.000 2.376 338 N HA 0.019 4.763 4.740 0.006 0.000 0.249 338 N C -0.325 175.162 175.510 -0.038 0.000 1.140 338 N CA -0.077 52.964 53.050 -0.016 0.000 0.870 338 N CB 0.488 38.963 38.487 -0.019 0.000 1.124 338 N HN 0.279 nan 8.380 nan 0.000 0.505 339 T N 0.765 115.292 114.554 -0.045 0.000 2.908 339 T HA 0.066 4.420 4.350 0.006 0.000 0.301 339 T C 0.629 175.258 174.700 -0.117 0.000 1.019 339 T CA 0.203 62.255 62.100 -0.079 0.000 1.152 339 T CB 1.178 69.990 68.868 -0.094 0.000 0.966 339 T HN -0.159 nan 8.240 nan 0.000 0.540 340 V N 5.599 125.437 119.914 -0.126 0.000 2.394 340 V HA 0.318 4.442 4.120 0.006 0.000 0.282 340 V C 0.570 176.527 176.094 -0.229 0.000 1.031 340 V CA -0.770 61.433 62.300 -0.163 0.000 0.881 340 V CB 1.147 32.897 31.823 -0.122 0.000 0.982 340 V HN 0.760 nan 8.190 nan 0.000 0.451 341 I N 4.131 124.493 120.570 -0.346 0.000 2.533 341 I HA 0.125 4.299 4.170 0.006 0.000 0.284 341 I C 0.265 176.089 176.117 -0.489 0.000 1.109 341 I CA 0.194 61.195 61.300 -0.498 0.000 1.412 341 I CB 0.568 38.074 38.000 -0.824 0.000 1.396 341 I HN 0.570 nan 8.210 nan 0.000 0.543 342 D N 6.334 126.536 120.400 -0.331 0.000 2.428 342 D HA 0.096 4.740 4.640 0.006 0.000 0.221 342 D C 1.063 177.283 176.300 -0.133 0.000 1.123 342 D CA -0.211 53.661 54.000 -0.212 0.000 0.869 342 D CB 0.537 41.280 40.800 -0.094 0.000 1.032 342 D HN 0.402 nan 8.370 nan 0.000 0.506 343 H N 1.857 120.960 119.070 0.055 0.000 2.545 343 H HA -0.069 4.490 4.556 0.006 0.000 0.282 343 H C 1.702 177.122 175.328 0.153 0.000 1.020 343 H CA 1.419 57.563 56.048 0.161 0.000 1.243 343 H CB -0.018 29.832 29.762 0.146 0.000 1.377 343 H HN 0.479 nan 8.280 nan 0.000 0.581 344 T N -1.594 113.064 114.554 0.175 0.000 3.043 344 T HA 0.076 4.430 4.350 0.006 0.000 0.263 344 T C 1.095 175.959 174.700 0.274 0.000 1.094 344 T CA -0.099 62.079 62.100 0.131 0.000 1.127 344 T CB -0.196 68.701 68.868 0.049 0.000 0.905 344 T HN 0.030 nan 8.240 nan 0.000 0.490 345 L N 3.600 124.943 121.223 0.199 0.000 2.410 345 L HA 0.346 4.689 4.340 0.006 0.000 0.273 345 L C -1.982 174.921 176.870 0.055 0.000 1.152 345 L CA -2.224 52.693 54.840 0.128 0.000 0.855 345 L CB 0.418 42.503 42.059 0.044 0.000 1.129 345 L HN 0.113 nan 8.230 nan 0.000 0.463 346 P HA 0.019 nan 4.420 nan 0.000 0.274 346 P C -0.171 177.048 177.300 -0.135 0.000 1.246 346 P CA -0.413 62.520 63.100 -0.279 0.000 0.795 346 P CB 0.659 32.290 31.700 -0.115 0.000 1.006 347 T N 1.877 116.355 114.554 -0.127 0.000 2.940 347 T HA 0.092 4.446 4.350 0.006 0.000 0.309 347 T C -1.342 173.346 174.700 -0.021 0.000 1.056 347 T CA -1.201 60.879 62.100 -0.033 0.000 1.137 347 T CB -0.411 68.460 68.868 0.004 0.000 0.976 347 T HN 0.261 nan 8.240 nan 0.000 0.547 348 P HA -0.121 nan 4.420 nan 0.000 0.217 348 P C 0.995 178.293 177.300 -0.004 0.000 1.151 348 P CA 1.258 64.355 63.100 -0.005 0.000 0.849 348 P CB 0.092 31.791 31.700 -0.002 0.000 0.787 349 E N -0.574 119.622 120.200 -0.007 0.000 2.333 349 E HA -0.090 4.264 4.350 0.006 0.000 0.198 349 E C 1.944 178.562 176.600 0.030 0.000 1.007 349 E CA 1.125 57.522 56.400 -0.005 0.000 0.845 349 E CB -0.849 28.842 29.700 -0.016 0.000 0.766 349 E HN 0.242 nan 8.360 nan 0.000 0.507 350 A N 0.787 123.643 122.820 0.060 0.000 2.167 350 A HA 0.156 4.479 4.320 0.006 0.000 0.214 350 A C 2.249 179.901 177.584 0.114 0.000 1.151 350 A CA 0.939 53.076 52.037 0.165 0.000 0.735 350 A CB -0.434 18.622 19.000 0.094 0.000 0.802 350 A HN 0.281 nan 8.150 nan 0.000 0.467 351 A N 0.326 123.161 122.820 0.024 0.000 1.927 351 A HA -0.279 4.044 4.320 0.006 0.000 0.220 351 A C 1.948 179.502 177.584 -0.050 0.000 1.185 351 A CA 1.928 53.963 52.037 -0.004 0.000 0.639 351 A CB -0.626 18.364 19.000 -0.018 0.000 0.820 351 A HN 0.670 nan 8.150 nan 0.000 0.451 352 E N -1.081 119.026 120.200 -0.156 0.000 2.108 352 E HA -0.256 4.098 4.350 0.006 0.000 0.203 352 E C 1.476 177.867 176.600 -0.348 0.000 1.022 352 E CA 1.936 58.132 56.400 -0.340 0.000 0.823 352 E CB -0.250 29.075 29.700 -0.625 0.000 0.744 352 E HN 0.739 nan 8.360 nan 0.000 0.456 353 F N -0.561 119.409 119.950 0.034 0.000 2.754 353 F HA 0.127 4.657 4.527 0.006 0.000 0.297 353 F C 1.817 177.647 175.800 0.050 0.000 1.122 353 F CA 0.045 58.086 58.000 0.068 0.000 1.400 353 F CB 0.293 39.371 39.000 0.130 0.000 1.117 353 F HN -0.022 nan 8.300 nan 0.000 0.587 354 L N -0.190 121.130 121.223 0.162 0.000 2.554 354 L HA 0.165 4.509 4.340 0.006 0.000 0.225 354 L C 1.470 178.377 176.870 0.060 0.000 1.104 354 L CA -0.003 54.897 54.840 0.101 0.000 0.866 354 L CB -0.726 41.377 42.059 0.073 0.000 1.047 354 L HN -0.038 nan 8.230 nan 0.000 0.468 355 K N 0.000 120.422 120.400 0.037 0.000 2.780 355 K HA 0.000 4.324 4.320 0.006 0.000 0.191 355 K CA 0.000 56.297 56.287 0.017 0.000 0.838 355 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543