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 2vd7_1_B 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 0.000 174.695 174.700 -0.008 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.873 68.868 0.007 0.000 0.612 8 L N 3.174 124.389 121.223 -0.012 0.000 2.361 8 L HA 0.421 4.762 4.340 0.002 0.000 0.278 8 L C 0.660 177.492 176.870 -0.063 0.000 1.113 8 L CA -0.380 54.444 54.840 -0.027 0.000 0.849 8 L CB 0.662 42.714 42.059 -0.012 0.000 1.155 8 L HN 0.539 nan 8.230 nan 0.000 0.452 9 N N 2.858 121.524 118.700 -0.057 0.000 2.688 9 N HA -0.146 4.595 4.740 0.002 0.000 0.258 9 N C -1.803 173.669 175.510 -0.064 0.000 1.016 9 N CA 0.197 53.205 53.050 -0.070 0.000 0.747 9 N CB -0.343 38.080 38.487 -0.106 0.000 0.895 9 N HN 0.367 nan 8.380 nan 0.000 0.543 10 P HA -0.129 nan 4.420 nan 0.000 0.218 10 P C 1.207 178.498 177.300 -0.015 0.000 1.148 10 P CA 1.805 64.892 63.100 -0.023 0.000 0.822 10 P CB -0.122 31.571 31.700 -0.011 0.000 0.784 11 S N -1.143 114.544 115.700 -0.022 0.000 2.562 11 S HA 0.279 4.750 4.470 0.002 0.000 0.221 11 S C 1.299 175.890 174.600 -0.016 0.000 0.975 11 S CA 0.326 58.515 58.200 -0.017 0.000 0.918 11 S CB -1.035 62.150 63.200 -0.025 0.000 0.772 11 S HN 0.229 nan 8.310 nan 0.000 0.531 12 A N 0.947 123.749 122.820 -0.029 0.000 2.783 12 A HA -0.206 4.115 4.320 0.002 0.000 0.292 12 A C 0.430 178.002 177.584 -0.021 0.000 1.495 12 A CA 0.861 52.879 52.037 -0.031 0.000 0.787 12 A CB -2.111 16.900 19.000 0.019 0.000 1.017 12 A HN 0.656 nan 8.150 nan 0.000 0.516 13 R N -0.985 119.494 120.500 -0.035 0.000 2.536 13 R HA 0.607 4.948 4.340 0.002 0.000 0.279 13 R C 0.235 176.517 176.300 -0.030 0.000 1.001 13 R CA -0.821 55.263 56.100 -0.028 0.000 1.027 13 R CB 0.803 31.081 30.300 -0.037 0.000 1.096 13 R HN 0.476 nan 8.270 nan 0.000 0.502 14 I N 3.403 123.966 120.570 -0.011 0.000 2.662 14 I HA -0.056 4.115 4.170 0.002 0.000 0.285 14 I C 0.574 176.659 176.117 -0.053 0.000 1.161 14 I CA 0.921 62.215 61.300 -0.009 0.000 1.415 14 I CB 0.237 38.239 38.000 0.002 0.000 1.385 14 I HN 0.297 nan 8.210 nan 0.000 0.552 15 M N 5.421 124.986 119.600 -0.058 0.000 2.528 15 M HA 0.450 4.931 4.480 0.002 0.000 0.318 15 M C -0.252 175.892 176.300 -0.261 0.000 1.195 15 M CA -0.409 54.770 55.300 -0.202 0.000 1.000 15 M CB 1.813 34.252 32.600 -0.268 0.000 1.615 15 M HN 0.423 nan 8.290 nan 0.000 0.469 16 T N 1.544 115.820 114.554 -0.463 0.000 2.861 16 T HA 0.728 5.079 4.350 0.002 0.000 0.287 16 T C -1.222 173.116 174.700 -0.603 0.000 1.003 16 T CA -0.460 61.425 62.100 -0.359 0.000 0.977 16 T CB 0.937 69.685 68.868 -0.199 0.000 0.996 16 T HN 0.321 nan 8.240 nan 0.000 0.448 17 F N 1.157 121.036 119.950 -0.118 0.000 2.577 17 F HA 0.571 5.099 4.527 0.002 0.000 0.318 17 F C -0.824 174.834 175.800 -0.237 0.000 1.065 17 F CA -1.073 56.950 58.000 0.039 0.000 0.929 17 F CB 1.777 40.927 39.000 0.249 0.000 1.237 17 F HN 0.508 nan 8.300 nan 0.000 0.468 18 Y N 2.088 122.544 120.300 0.260 0.000 2.662 18 Y HA 0.341 4.892 4.550 0.001 0.000 0.358 18 Y C -2.371 173.535 175.900 0.010 0.000 1.041 18 Y CA -2.386 55.752 58.100 0.064 0.000 1.184 18 Y CB 0.169 38.642 38.460 0.021 0.000 1.114 18 Y HN 0.231 nan 8.280 nan 0.000 0.650 19 P HA 0.110 nan 4.420 nan 0.000 0.275 19 P C 0.383 177.567 177.300 -0.194 0.000 1.228 19 P CA -0.143 62.838 63.100 -0.199 0.000 0.786 19 P CB 1.164 32.456 31.700 -0.681 0.000 0.927 20 T N -0.737 113.750 114.554 -0.112 0.000 2.701 20 T HA 0.062 4.413 4.350 0.002 0.000 0.303 20 T C 1.275 175.906 174.700 -0.115 0.000 1.030 20 T CA -0.375 61.669 62.100 -0.094 0.000 1.010 20 T CB 0.201 69.046 68.868 -0.038 0.000 1.007 20 T HN 0.244 nan 8.240 nan 0.000 0.532 21 M N 0.058 119.619 119.600 -0.066 0.000 2.175 21 M HA 0.031 4.512 4.480 0.002 0.000 0.264 21 M C 2.262 178.591 176.300 0.048 0.000 1.063 21 M CA 1.651 56.948 55.300 -0.005 0.000 1.119 21 M CB -1.018 31.598 32.600 0.027 0.000 1.377 21 M HN 0.894 nan 8.290 nan 0.000 0.415 22 E N -0.382 119.832 120.200 0.024 0.000 2.204 22 E HA -0.212 4.139 4.350 0.002 0.000 0.194 22 E C 1.522 178.140 176.600 0.030 0.000 0.989 22 E CA 1.348 57.767 56.400 0.032 0.000 0.824 22 E CB 0.016 29.730 29.700 0.024 0.000 0.756 22 E HN 0.681 nan 8.360 nan 0.000 0.477 23 E N -0.625 119.575 120.200 -0.000 0.000 2.230 23 E HA -0.092 4.259 4.350 0.002 0.000 0.192 23 E C 1.571 178.141 176.600 -0.050 0.000 0.987 23 E CA 0.221 56.612 56.400 -0.016 0.000 0.841 23 E CB -0.039 29.618 29.700 -0.071 0.000 0.783 23 E HN 0.211 nan 8.360 nan 0.000 0.481 24 F N 2.053 121.832 119.950 -0.285 0.000 2.325 24 F HA -0.006 4.522 4.527 0.002 0.000 0.299 24 F C 1.978 177.764 175.800 -0.024 0.000 1.090 24 F CA 0.984 58.766 58.000 -0.364 0.000 1.392 24 F CB 0.132 38.798 39.000 -0.557 0.000 1.053 24 F HN -0.189 nan 8.300 nan 0.000 0.521 25 R N -0.312 120.210 120.500 0.037 0.000 2.073 25 R HA -0.160 4.181 4.340 0.002 0.000 0.234 25 R C 0.642 176.951 176.300 0.014 0.000 1.134 25 R CA 1.188 57.309 56.100 0.035 0.000 0.952 25 R CB -0.698 29.640 30.300 0.065 0.000 0.850 25 R HN 0.070 nan 8.270 nan 0.000 0.433 26 N N 1.081 119.796 118.700 0.025 0.000 2.482 26 N HA -0.056 4.685 4.740 0.002 0.000 0.242 26 N C 0.338 175.818 175.510 -0.049 0.000 1.100 26 N CA -0.070 52.978 53.050 -0.004 0.000 0.946 26 N CB 0.379 38.875 38.487 0.015 0.000 1.227 26 N HN -0.014 nan 8.380 nan 0.000 0.508 27 F N 3.624 123.357 119.950 -0.363 0.000 2.046 27 F HA -0.244 4.284 4.527 0.002 0.000 0.297 27 F C 2.282 177.742 175.800 -0.567 0.000 1.123 27 F CA 2.289 59.824 58.000 -0.775 0.000 1.199 27 F CB -0.572 37.729 39.000 -1.165 0.000 0.972 27 F HN 0.548 nan 8.300 nan 0.000 0.474 28 S N 0.317 115.649 115.700 -0.612 0.000 2.447 28 S HA -0.174 4.297 4.470 0.002 0.000 0.233 28 S C 2.191 176.575 174.600 -0.360 0.000 1.006 28 S CA 0.909 58.745 58.200 -0.608 0.000 0.957 28 S CB -0.754 62.271 63.200 -0.292 0.000 0.773 28 S HN 0.577 nan 8.310 nan 0.000 0.507 29 R N -0.383 120.007 120.500 -0.183 0.000 2.115 29 R HA -0.035 4.306 4.340 0.002 0.000 0.226 29 R C 2.056 178.393 176.300 0.061 0.000 1.100 29 R CA 0.949 57.060 56.100 0.018 0.000 0.980 29 R CB -0.386 29.967 30.300 0.089 0.000 0.875 29 R HN 0.507 nan 8.270 nan 0.000 0.445 30 Y N 0.915 121.105 120.300 -0.183 0.000 2.314 30 Y HA -0.080 4.471 4.550 0.002 0.000 0.293 30 Y C 1.971 177.724 175.900 -0.245 0.000 1.129 30 Y CA 0.941 58.952 58.100 -0.150 0.000 1.201 30 Y CB 0.115 38.569 38.460 -0.011 0.000 0.999 30 Y HN 0.002 nan 8.280 nan 0.000 0.541 31 I N -0.164 120.139 120.570 -0.445 0.000 2.286 31 I HA -0.271 3.900 4.170 0.002 0.000 0.248 31 I C 2.536 178.490 176.117 -0.271 0.000 1.115 31 I CA 1.464 62.495 61.300 -0.447 0.000 1.392 31 I CB -1.868 35.727 38.000 -0.674 0.000 1.065 31 I HN 0.274 nan 8.210 nan 0.000 0.418 32 A N 0.122 122.832 122.820 -0.184 0.000 1.930 32 A HA -0.259 4.062 4.320 0.002 0.000 0.217 32 A C 2.357 179.892 177.584 -0.081 0.000 1.175 32 A CA 1.238 53.258 52.037 -0.029 0.000 0.627 32 A CB -0.990 18.092 19.000 0.136 0.000 0.815 32 A HN 0.454 nan 8.150 nan 0.000 0.443 33 Y N 1.582 121.590 120.300 -0.487 0.000 2.114 33 Y HA -0.222 4.329 4.550 0.002 0.000 0.284 33 Y C 2.100 177.543 175.900 -0.763 0.000 1.143 33 Y CA 1.961 59.449 58.100 -1.019 0.000 1.135 33 Y CB -0.398 37.177 38.460 -1.475 0.000 0.980 33 Y HN 0.416 nan 8.280 nan 0.000 0.499 34 I N -1.582 118.385 120.570 -1.005 0.000 2.361 34 I HA -0.208 3.963 4.170 0.002 0.000 0.251 34 I C 1.824 177.660 176.117 -0.469 0.000 1.133 34 I CA 1.915 62.564 61.300 -1.084 0.000 1.413 34 I CB -0.607 36.710 38.000 -1.138 0.000 1.073 34 I HN 0.262 nan 8.210 nan 0.000 0.424 35 E N 1.759 121.804 120.200 -0.258 0.000 2.106 35 E HA -0.170 4.181 4.350 0.002 0.000 0.192 35 E C 2.472 179.032 176.600 -0.066 0.000 0.984 35 E CA 1.646 58.001 56.400 -0.076 0.000 0.806 35 E CB -0.102 29.494 29.700 -0.173 0.000 0.750 35 E HN 0.765 nan 8.360 nan 0.000 0.458 36 S N 0.969 116.555 115.700 -0.189 0.000 2.419 36 S HA -0.153 4.318 4.470 0.002 0.000 0.233 36 S C 1.811 176.318 174.600 -0.156 0.000 1.016 36 S CA 0.788 58.916 58.200 -0.120 0.000 0.974 36 S CB -0.048 63.119 63.200 -0.055 0.000 0.786 36 S HN 0.133 nan 8.310 nan 0.000 0.492 37 Q N 0.637 120.253 119.800 -0.307 0.000 2.444 37 Q HA 0.202 4.543 4.340 0.002 0.000 0.206 37 Q C 1.473 177.446 176.000 -0.045 0.000 0.948 37 Q CA 0.711 56.410 55.803 -0.174 0.000 0.946 37 Q CB -0.014 28.619 28.738 -0.175 0.000 1.027 37 Q HN 0.871 nan 8.270 nan 0.000 0.513 38 G N 0.178 108.966 108.800 -0.020 0.000 2.141 38 G HA2 -0.333 3.628 3.960 0.002 0.000 0.242 38 G HA3 -0.333 3.628 3.960 0.002 0.000 0.242 38 G C 0.969 175.718 174.900 -0.251 0.000 0.982 38 G CA 0.501 45.527 45.100 -0.124 0.000 0.662 38 G HN 0.463 nan 8.290 nan 0.000 0.527 39 A N 0.750 123.529 122.820 -0.069 0.000 1.972 39 A HA -0.012 4.309 4.320 0.002 0.000 0.219 39 A C 2.032 179.269 177.584 -0.578 0.000 1.169 39 A CA 2.173 54.152 52.037 -0.097 0.000 0.635 39 A CB -0.746 18.382 19.000 0.213 0.000 0.810 39 A HN 1.208 nan 8.150 nan 0.000 0.446 40 H N -0.483 118.015 119.070 -0.953 0.000 2.489 40 H HA -0.021 4.536 4.556 0.002 0.000 0.293 40 H C 1.772 176.738 175.328 -0.603 0.000 1.066 40 H CA 1.259 56.445 56.048 -1.436 0.000 1.305 40 H CB -0.510 28.773 29.762 -0.798 0.000 1.386 40 H HN 0.537 nan 8.280 nan 0.000 0.551 41 R N 0.755 120.799 120.500 -0.761 0.000 2.120 41 R HA 0.043 4.384 4.340 0.002 0.000 0.234 41 R C 2.540 178.732 176.300 -0.180 0.000 1.123 41 R CA 1.086 56.945 56.100 -0.402 0.000 0.975 41 R CB -0.142 29.937 30.300 -0.368 0.000 0.866 41 R HN 0.404 nan 8.270 nan 0.000 0.446 42 A N 0.016 122.736 122.820 -0.166 0.000 2.066 42 A HA 0.112 4.433 4.320 0.002 0.000 0.218 42 A C 1.753 179.374 177.584 0.062 0.000 1.157 42 A CA 1.255 53.279 52.037 -0.023 0.000 0.670 42 A CB -0.235 18.761 19.000 -0.007 0.000 0.804 42 A HN 0.471 nan 8.150 nan 0.000 0.453 43 G N -2.711 106.109 108.800 0.033 0.000 2.195 43 G HA2 -0.102 3.859 3.960 0.002 0.000 0.246 43 G HA3 -0.102 3.859 3.960 0.002 0.000 0.246 43 G C -0.086 175.055 174.900 0.402 0.000 0.984 43 G CA 0.483 45.709 45.100 0.210 0.000 0.633 43 G HN 1.361 nan 8.290 nan 0.000 0.525 44 L N -0.128 121.300 121.223 0.341 0.000 2.513 44 L HA 0.871 5.212 4.340 0.002 0.000 0.261 44 L C -0.620 176.406 176.870 0.261 0.000 0.945 44 L CA -0.004 54.987 54.840 0.251 0.000 0.848 44 L CB 1.803 43.920 42.059 0.098 0.000 1.334 44 L HN 1.324 nan 8.230 nan 0.000 0.407 45 A N 3.917 126.895 122.820 0.264 0.000 2.515 45 A HA 0.763 5.084 4.320 0.002 0.000 0.298 45 A C -1.576 176.074 177.584 0.110 0.000 1.059 45 A CA -0.722 51.475 52.037 0.267 0.000 0.698 45 A CB 1.745 21.082 19.000 0.561 0.000 1.289 45 A HN 0.673 nan 8.150 nan 0.000 0.404 46 K N 1.180 121.630 120.400 0.083 0.000 2.164 46 K HA 0.697 5.018 4.320 0.002 0.000 0.258 46 K C -1.666 175.014 176.600 0.132 0.000 0.951 46 K CA -0.394 55.903 56.287 0.018 0.000 0.844 46 K CB 1.571 34.007 32.500 -0.106 0.000 1.099 46 K HN 0.437 nan 8.250 nan 0.000 0.435 47 V N 4.426 124.426 119.914 0.143 0.000 2.482 47 V HA 0.225 4.346 4.120 0.002 0.000 0.295 47 V C -0.703 175.389 176.094 -0.003 0.000 1.026 47 V CA -1.004 61.367 62.300 0.119 0.000 0.856 47 V CB 1.691 33.635 31.823 0.202 0.000 1.001 47 V HN 0.556 nan 8.190 nan 0.000 0.424 48 V N 8.313 128.084 119.914 -0.237 0.000 2.385 48 V HA 0.331 4.452 4.120 0.002 0.000 0.269 48 V C -1.741 174.177 176.094 -0.293 0.000 1.043 48 V CA -1.493 60.668 62.300 -0.232 0.000 0.906 48 V CB 1.524 33.118 31.823 -0.381 0.000 0.995 48 V HN 0.701 nan 8.190 nan 0.000 0.467 49 P HA 0.275 nan 4.420 nan 0.000 0.272 49 P C -2.726 174.254 177.300 -0.533 0.000 1.230 49 P CA -1.650 60.955 63.100 -0.824 0.000 0.788 49 P CB -0.024 31.289 31.700 -0.644 0.000 0.949 50 P HA 0.070 nan 4.420 nan 0.000 0.269 50 P C 1.092 178.329 177.300 -0.106 0.000 1.215 50 P CA 0.205 63.117 63.100 -0.314 0.000 0.780 50 P CB -0.000 31.505 31.700 -0.324 0.000 0.898 51 K N 2.591 122.970 120.400 -0.035 0.000 2.211 51 K HA -0.179 4.142 4.320 0.002 0.000 0.204 51 K C 1.481 178.110 176.600 0.047 0.000 1.047 51 K CA 1.855 58.153 56.287 0.019 0.000 0.935 51 K CB -1.175 31.334 32.500 0.013 0.000 0.728 51 K HN 0.774 nan 8.250 nan 0.000 0.452 52 E N -1.492 118.736 120.200 0.047 0.000 2.285 52 E HA -0.098 4.253 4.350 0.002 0.000 0.194 52 E C 0.635 177.306 176.600 0.118 0.000 0.997 52 E CA -0.110 56.329 56.400 0.065 0.000 0.845 52 E CB -0.411 29.320 29.700 0.053 0.000 0.782 52 E HN 0.710 nan 8.360 nan 0.000 0.491 53 W N 2.156 123.417 121.300 -0.065 0.000 2.311 53 W HA 0.423 5.084 4.660 0.002 0.000 0.310 53 W C -0.323 176.196 176.519 0.000 0.000 1.274 53 W CA 0.175 57.507 57.345 -0.022 0.000 1.215 53 W CB 0.594 30.021 29.460 -0.055 0.000 1.227 53 W HN -0.097 nan 8.180 nan 0.000 0.523 54 K N 7.252 127.334 120.400 -0.531 0.000 2.443 54 K HA 0.381 4.702 4.320 0.002 0.000 0.252 54 K C -2.260 173.735 176.600 -1.008 0.000 0.933 54 K CA -1.206 54.706 56.287 -0.625 0.000 0.792 54 K CB 1.167 33.510 32.500 -0.261 0.000 1.185 54 K HN 0.485 nan 8.250 nan 0.000 0.425 55 P HA -0.049 nan 4.420 nan 0.000 0.223 55 P C -0.130 176.897 177.300 -0.456 0.000 1.151 55 P CA 0.684 63.244 63.100 -0.899 0.000 0.787 55 P CB 0.444 31.439 31.700 -1.175 0.000 0.788 56 R N -1.681 118.597 120.500 -0.369 0.000 2.579 56 R HA 0.496 4.837 4.340 0.002 0.000 0.260 56 R C 0.514 176.618 176.300 -0.327 0.000 1.103 56 R CA -0.148 55.747 56.100 -0.341 0.000 0.942 56 R CB 0.918 30.918 30.300 -0.499 0.000 1.251 56 R HN -0.201 nan 8.270 nan 0.000 0.450 57 A N 1.814 124.483 122.820 -0.251 0.000 1.933 57 A HA -0.009 4.312 4.320 0.002 0.000 0.218 57 A C 0.594 178.056 177.584 -0.203 0.000 1.175 57 A CA 1.792 53.719 52.037 -0.184 0.000 0.628 57 A CB -0.099 18.824 19.000 -0.128 0.000 0.814 57 A HN 0.649 nan 8.150 nan 0.000 0.444 58 S N -3.423 112.078 115.700 -0.330 0.000 2.556 58 S HA 0.503 4.974 4.470 0.002 0.000 0.280 58 S C -0.815 173.545 174.600 -0.399 0.000 1.141 58 S CA -0.585 57.459 58.200 -0.259 0.000 0.883 58 S CB 0.135 63.262 63.200 -0.122 0.000 1.103 58 S HN 0.252 nan 8.310 nan 0.000 0.453 59 Y N 1.534 121.782 120.300 -0.088 0.000 2.607 59 Y HA 0.321 4.872 4.550 0.002 0.000 0.266 59 Y C 0.885 176.697 175.900 -0.146 0.000 1.178 59 Y CA -0.506 57.511 58.100 -0.139 0.000 1.226 59 Y CB 0.465 38.732 38.460 -0.323 0.000 1.144 59 Y HN 0.584 nan 8.280 nan 0.000 0.528 60 D N 0.100 120.499 120.400 -0.002 0.000 2.328 60 D HA -0.061 4.580 4.640 0.002 0.000 0.226 60 D C 0.704 177.005 176.300 0.002 0.000 1.066 60 D CA 0.688 54.684 54.000 -0.006 0.000 0.861 60 D CB 0.044 40.837 40.800 -0.011 0.000 0.912 60 D HN 0.539 nan 8.370 nan 0.000 0.521 61 D N 0.006 120.410 120.400 0.006 0.000 2.599 61 D HA -0.001 4.640 4.640 0.002 0.000 0.249 61 D C 1.289 177.608 176.300 0.031 0.000 1.313 61 D CA -0.224 53.781 54.000 0.008 0.000 0.815 61 D CB -0.658 40.135 40.800 -0.012 0.000 1.077 61 D HN 0.340 nan 8.370 nan 0.000 0.492 62 I N -3.528 117.082 120.570 0.067 0.000 4.018 62 I HA 0.280 4.451 4.170 0.002 0.000 0.337 62 I C 0.529 176.692 176.117 0.076 0.000 1.327 62 I CA -0.212 61.150 61.300 0.102 0.000 1.100 62 I CB 0.296 38.424 38.000 0.214 0.000 1.025 62 I HN -0.390 nan 8.210 nan 0.000 0.396 63 D N 2.303 122.735 120.400 0.054 0.000 2.190 63 D HA -0.181 4.460 4.640 0.002 0.000 0.200 63 D C 1.317 177.620 176.300 0.005 0.000 0.992 63 D CA 1.364 55.385 54.000 0.035 0.000 0.854 63 D CB -0.126 40.688 40.800 0.023 0.000 0.936 63 D HN 0.430 nan 8.370 nan 0.000 0.462 64 D N -0.202 120.201 120.400 0.005 0.000 2.340 64 D HA 0.036 4.677 4.640 0.002 0.000 0.220 64 D C 0.773 177.063 176.300 -0.017 0.000 1.039 64 D CA -0.147 53.849 54.000 -0.006 0.000 0.866 64 D CB -0.026 40.773 40.800 -0.001 0.000 0.913 64 D HN 0.232 nan 8.370 nan 0.000 0.523 65 L N 1.241 122.452 121.223 -0.019 0.000 2.490 65 L HA 0.018 4.359 4.340 0.002 0.000 0.274 65 L C -0.367 176.449 176.870 -0.090 0.000 1.201 65 L CA -0.072 54.748 54.840 -0.033 0.000 0.869 65 L CB 0.735 42.794 42.059 -0.001 0.000 1.123 65 L HN -0.294 nan 8.230 nan 0.000 0.484 66 V N 6.885 126.757 119.914 -0.070 0.000 2.407 66 V HA 0.244 4.365 4.120 0.002 0.000 0.278 66 V C 0.371 176.395 176.094 -0.116 0.000 1.037 66 V CA -0.327 61.922 62.300 -0.084 0.000 0.900 66 V CB 1.382 33.176 31.823 -0.047 0.000 0.983 66 V HN 0.547 nan 8.190 nan 0.000 0.459 67 I N 8.388 128.862 120.570 -0.160 0.000 2.287 67 I HA 0.242 4.413 4.170 0.002 0.000 0.290 67 I C -1.225 174.832 176.117 -0.100 0.000 1.069 67 I CA -1.515 59.685 61.300 -0.166 0.000 1.237 67 I CB 1.508 39.356 38.000 -0.254 0.000 1.418 67 I HN 0.506 nan 8.210 nan 0.000 0.481 68 P HA -0.044 nan 4.420 nan 0.000 0.225 68 P C 0.405 177.675 177.300 -0.049 0.000 1.156 68 P CA 0.695 63.761 63.100 -0.055 0.000 0.787 68 P CB 0.487 32.158 31.700 -0.047 0.000 0.802 69 A N 0.088 122.867 122.820 -0.068 0.000 3.370 69 A HA 0.460 4.781 4.320 0.002 0.000 0.295 69 A C -2.670 174.882 177.584 -0.053 0.000 1.030 69 A CA -1.278 50.727 52.037 -0.053 0.000 0.883 69 A CB 0.141 19.105 19.000 -0.060 0.000 1.191 69 A HN -0.013 nan 8.150 nan 0.000 0.507 70 P HA 0.249 nan 4.420 nan 0.000 0.269 70 P C -0.491 176.840 177.300 0.052 0.000 1.209 70 P CA 0.157 63.272 63.100 0.024 0.000 0.776 70 P CB 1.027 32.785 31.700 0.098 0.000 0.876 71 I N 2.161 122.785 120.570 0.091 0.000 2.382 71 I HA 0.271 4.442 4.170 0.002 0.000 0.286 71 I C 0.691 176.889 176.117 0.136 0.000 1.002 71 I CA -0.751 60.609 61.300 0.100 0.000 1.135 71 I CB 0.924 38.984 38.000 0.101 0.000 1.288 71 I HN 0.437 nan 8.210 nan 0.000 0.448 72 Q N 5.516 125.376 119.800 0.101 0.000 2.296 72 Q HA 0.166 4.507 4.340 0.002 0.000 0.262 72 Q C -0.629 175.430 176.000 0.098 0.000 0.981 72 Q CA -0.122 55.736 55.803 0.092 0.000 0.905 72 Q CB 0.796 29.578 28.738 0.073 0.000 1.186 72 Q HN 0.476 nan 8.270 nan 0.000 0.399 73 Q N 4.004 123.856 119.800 0.087 0.000 2.465 73 Q HA 0.270 4.611 4.340 0.002 0.000 0.237 73 Q C -0.921 175.106 176.000 0.046 0.000 1.051 73 Q CA -0.478 55.368 55.803 0.072 0.000 0.874 73 Q CB 0.875 29.640 28.738 0.044 0.000 1.207 73 Q HN 0.444 nan 8.270 nan 0.000 0.508 74 L N 3.450 124.725 121.223 0.087 0.000 2.290 74 L HA 0.380 4.721 4.340 0.002 0.000 0.284 74 L C -0.262 176.683 176.870 0.125 0.000 1.078 74 L CA -0.168 54.723 54.840 0.084 0.000 0.815 74 L CB 1.287 43.401 42.059 0.092 0.000 1.162 74 L HN 0.336 nan 8.230 nan 0.000 0.435 75 V N 2.960 122.904 119.914 0.049 0.000 2.487 75 V HA 0.433 4.554 4.120 0.002 0.000 0.298 75 V C 0.183 176.337 176.094 0.100 0.000 1.028 75 V CA -0.571 61.765 62.300 0.060 0.000 0.860 75 V CB 2.016 33.756 31.823 -0.138 0.000 0.991 75 V HN 0.826 nan 8.190 nan 0.000 0.427 76 T N 3.147 117.842 114.554 0.235 0.000 2.829 76 T HA 0.876 5.227 4.350 0.002 0.000 0.280 76 T C -0.041 174.853 174.700 0.324 0.000 0.999 76 T CA 0.535 62.770 62.100 0.224 0.000 0.983 76 T CB 1.298 70.269 68.868 0.172 0.000 0.968 76 T HN 1.437 nan 8.240 nan 0.000 0.446 77 G N 2.811 111.770 108.800 0.265 0.000 2.356 77 G HA2 0.489 4.450 3.960 0.002 0.000 0.288 77 G HA3 0.489 4.450 3.960 0.002 0.000 0.288 77 G C -1.948 172.904 174.900 -0.080 0.000 1.302 77 G CA -0.192 44.941 45.100 0.055 0.000 0.887 77 G HN 1.015 nan 8.290 nan 0.000 0.521 78 Q N -2.042 117.471 119.800 -0.477 0.000 2.702 78 Q HA 0.529 4.870 4.340 0.002 0.000 0.289 78 Q C 0.068 175.798 176.000 -0.451 0.000 0.923 78 Q CA 0.009 55.624 55.803 -0.312 0.000 0.787 78 Q CB 1.147 29.814 28.738 -0.118 0.000 1.476 78 Q HN 2.532 nan 8.270 nan 0.000 0.402 79 S N -0.816 114.747 115.700 -0.228 0.000 3.477 79 S HA -0.202 4.269 4.470 0.002 0.000 0.371 79 S C 1.036 175.443 174.600 -0.321 0.000 0.965 79 S CA 1.786 59.866 58.200 -0.200 0.000 1.239 79 S CB -2.387 60.714 63.200 -0.164 0.000 0.918 79 S HN 2.493 nan 8.310 nan 0.000 0.498 80 G N -0.522 108.085 108.800 -0.322 0.000 2.179 80 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 80 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 80 G C -0.047 174.596 174.900 -0.428 0.000 0.977 80 G CA 0.349 45.299 45.100 -0.249 0.000 0.641 80 G HN 1.351 nan 8.290 nan 0.000 0.533 81 L N -0.117 120.591 121.223 -0.859 0.000 2.349 81 L HA 0.829 5.170 4.340 0.002 0.000 0.278 81 L C -0.450 175.993 176.870 -0.711 0.000 0.996 81 L CA -1.040 53.480 54.840 -0.533 0.000 0.825 81 L CB 1.307 43.036 42.059 -0.550 0.000 1.243 81 L HN 0.025 nan 8.230 nan 0.000 0.412 82 F N -0.186 119.916 119.950 0.254 0.000 2.626 82 F HA 0.597 5.125 4.527 0.001 0.000 0.311 82 F C 0.071 175.981 175.800 0.183 0.000 1.088 82 F CA -0.762 57.357 58.000 0.197 0.000 0.949 82 F CB 2.436 41.502 39.000 0.109 0.000 1.322 82 F HN 0.156 nan 8.300 nan 0.000 0.461 83 T N 1.119 115.870 114.554 0.327 0.000 2.792 83 T HA 0.329 4.680 4.350 0.002 0.000 0.280 83 T C -1.003 173.784 174.700 0.145 0.000 0.990 83 T CA -0.681 61.494 62.100 0.125 0.000 0.960 83 T CB 1.508 70.426 68.868 0.084 0.000 0.939 83 T HN 0.568 nan 8.240 nan 0.000 0.439 84 Q N 2.721 122.526 119.800 0.009 0.000 2.314 84 Q HA 0.402 4.743 4.340 0.002 0.000 0.259 84 Q C -1.588 174.366 176.000 -0.076 0.000 0.951 84 Q CA -0.627 55.199 55.803 0.039 0.000 0.909 84 Q CB 0.611 29.365 28.738 0.027 0.000 1.236 84 Q HN 0.622 nan 8.270 nan 0.000 0.444 85 Y N 2.676 123.004 120.300 0.046 0.000 2.331 85 Y HA 0.346 4.897 4.550 0.001 0.000 0.338 85 Y C -0.095 175.830 175.900 0.043 0.000 0.992 85 Y CA -0.970 57.157 58.100 0.044 0.000 1.121 85 Y CB 1.301 39.785 38.460 0.039 0.000 1.184 85 Y HN 0.600 nan 8.280 nan 0.000 0.469 86 N N 4.120 122.912 118.700 0.154 0.000 2.518 86 N HA 0.447 5.188 4.740 0.002 0.000 0.283 86 N C -0.922 174.656 175.510 0.113 0.000 1.119 86 N CA -0.191 52.930 53.050 0.119 0.000 0.983 86 N CB 1.408 39.945 38.487 0.083 0.000 1.139 86 N HN 0.555 nan 8.380 nan 0.000 0.465 87 I N 0.979 121.606 120.570 0.094 0.000 2.439 87 I HA 0.162 4.333 4.170 0.002 0.000 0.285 87 I C 0.221 176.374 176.117 0.060 0.000 1.021 87 I CA -0.648 60.696 61.300 0.073 0.000 1.091 87 I CB 1.968 40.009 38.000 0.068 0.000 1.242 87 I HN 0.231 nan 8.210 nan 0.000 0.439 88 Q N 6.201 126.029 119.800 0.046 0.000 2.281 88 Q HA 0.153 4.494 4.340 0.002 0.000 0.267 88 Q C -0.581 175.439 176.000 0.033 0.000 1.053 88 Q CA -0.039 55.785 55.803 0.034 0.000 0.905 88 Q CB 0.746 29.497 28.738 0.022 0.000 1.195 88 Q HN 0.384 nan 8.270 nan 0.000 0.398 89 K N 2.033 122.455 120.400 0.036 0.000 2.109 89 K HA 0.324 4.645 4.320 0.002 0.000 0.243 89 K C 0.013 176.628 176.600 0.024 0.000 1.006 89 K CA -0.308 55.999 56.287 0.034 0.000 0.917 89 K CB 0.574 33.101 32.500 0.044 0.000 1.081 89 K HN 0.546 nan 8.250 nan 0.000 0.468 90 K N 0.615 121.027 120.400 0.020 0.000 2.319 90 K HA 0.339 4.660 4.320 0.002 0.000 0.265 90 K C 0.323 176.929 176.600 0.011 0.000 1.000 90 K CA 0.449 56.744 56.287 0.013 0.000 0.943 90 K CB -0.179 32.328 32.500 0.012 0.000 0.950 90 K HN 0.713 nan 8.250 nan 0.000 0.485 91 A N 1.469 124.289 122.820 0.000 0.000 2.555 91 A HA 0.515 4.836 4.320 0.002 0.000 0.233 91 A C 0.492 178.073 177.584 -0.004 0.000 1.060 91 A CA 0.888 52.919 52.037 -0.010 0.000 0.759 91 A CB -0.666 18.324 19.000 -0.017 0.000 0.995 91 A HN 1.469 nan 8.150 nan 0.000 0.506 92 M N 0.855 120.448 119.600 -0.012 0.000 2.644 92 M HA 0.631 5.112 4.480 0.002 0.000 0.273 92 M C -0.197 176.082 176.300 -0.036 0.000 1.253 92 M CA -0.410 54.889 55.300 -0.003 0.000 0.852 92 M CB 1.639 34.262 32.600 0.039 0.000 1.708 92 M HN 0.705 nan 8.290 nan 0.000 0.471 93 T N -0.950 113.586 114.554 -0.032 0.000 2.788 93 T HA 0.391 4.742 4.350 0.002 0.000 0.280 93 T C 1.065 175.712 174.700 -0.089 0.000 0.984 93 T CA -0.661 61.398 62.100 -0.069 0.000 0.972 93 T CB 1.071 69.914 68.868 -0.042 0.000 1.039 93 T HN 0.526 nan 8.240 nan 0.000 0.530 94 V N 0.998 120.804 119.914 -0.179 0.000 2.392 94 V HA -0.161 3.960 4.120 0.002 0.000 0.249 94 V C 2.995 179.106 176.094 0.028 0.000 1.059 94 V CA 2.354 64.552 62.300 -0.170 0.000 1.051 94 V CB -1.052 30.649 31.823 -0.202 0.000 0.658 94 V HN 0.933 nan 8.190 nan 0.000 0.455 95 R N 0.100 120.600 120.500 0.001 0.000 2.075 95 R HA -0.183 4.158 4.340 0.002 0.000 0.232 95 R C 2.212 178.499 176.300 -0.022 0.000 1.126 95 R CA 1.953 58.046 56.100 -0.011 0.000 0.963 95 R CB -0.198 30.094 30.300 -0.013 0.000 0.858 95 R HN 0.589 nan 8.270 nan 0.000 0.435 96 E N -0.506 119.695 120.200 0.002 0.000 2.152 96 E HA -0.168 4.183 4.350 0.002 0.000 0.192 96 E C 1.583 178.184 176.600 0.003 0.000 0.983 96 E CA 1.096 57.494 56.400 -0.004 0.000 0.818 96 E CB -0.118 29.585 29.700 0.006 0.000 0.758 96 E HN 0.315 nan 8.360 nan 0.000 0.467 97 F N 1.538 121.432 119.950 -0.093 0.000 2.084 97 F HA -0.144 4.383 4.527 0.002 0.000 0.296 97 F C 2.450 178.170 175.800 -0.134 0.000 1.111 97 F CA 1.514 59.472 58.000 -0.070 0.000 1.224 97 F CB 0.040 39.026 39.000 -0.024 0.000 0.991 97 F HN -0.214 nan 8.300 nan 0.000 0.471 98 R N 0.498 120.928 120.500 -0.117 0.000 2.117 98 R HA -0.210 4.131 4.340 0.002 0.000 0.243 98 R C 2.539 178.602 176.300 -0.395 0.000 1.143 98 R CA 1.884 57.604 56.100 -0.633 0.000 0.968 98 R CB -0.364 29.481 30.300 -0.759 0.000 0.863 98 R HN 0.216 nan 8.270 nan 0.000 0.444 99 K N 0.527 120.793 120.400 -0.224 0.000 2.057 99 K HA -0.037 4.284 4.320 0.002 0.000 0.206 99 K C 2.016 178.537 176.600 -0.131 0.000 1.050 99 K CA 1.517 57.719 56.287 -0.142 0.000 0.935 99 K CB -0.474 31.976 32.500 -0.083 0.000 0.715 99 K HN 0.399 nan 8.250 nan 0.000 0.439 100 I N 0.621 121.078 120.570 -0.189 0.000 2.202 100 I HA -0.135 4.036 4.170 0.002 0.000 0.242 100 I C 2.793 178.800 176.117 -0.184 0.000 1.091 100 I CA 1.369 62.555 61.300 -0.190 0.000 1.368 100 I CB -0.610 37.190 38.000 -0.332 0.000 1.058 100 I HN 0.415 nan 8.210 nan 0.000 0.410 101 A N 1.104 123.721 122.820 -0.338 0.000 1.883 101 A HA -0.213 4.108 4.320 0.002 0.000 0.217 101 A C 1.911 179.516 177.584 0.036 0.000 1.186 101 A CA 2.003 53.942 52.037 -0.164 0.000 0.624 101 A CB -0.599 18.323 19.000 -0.129 0.000 0.822 101 A HN 0.425 nan 8.150 nan 0.000 0.444 102 N N 0.233 118.915 118.700 -0.029 0.000 2.398 102 N HA 0.013 4.754 4.740 0.002 0.000 0.188 102 N C 0.756 176.291 175.510 0.042 0.000 1.122 102 N CA 0.737 53.804 53.050 0.028 0.000 0.866 102 N CB -0.195 38.281 38.487 -0.019 0.000 0.970 102 N HN 0.606 nan 8.380 nan 0.000 0.462 103 S N -0.308 115.424 115.700 0.054 0.000 2.589 103 S HA 0.163 4.634 4.470 0.002 0.000 0.265 103 S C 1.338 175.979 174.600 0.068 0.000 1.342 103 S CA 0.227 58.465 58.200 0.063 0.000 1.005 103 S CB 0.586 63.842 63.200 0.094 0.000 0.909 103 S HN 0.351 nan 8.310 nan 0.000 0.555 104 D N 0.826 121.245 120.400 0.033 0.000 2.149 104 D HA -0.155 4.486 4.640 0.002 0.000 0.198 104 D C 1.846 178.138 176.300 -0.014 0.000 0.990 104 D CA 1.792 55.798 54.000 0.009 0.000 0.839 104 D CB -0.623 40.173 40.800 -0.007 0.000 0.948 104 D HN 0.755 nan 8.370 nan 0.000 0.460 105 K N -1.837 118.531 120.400 -0.053 0.000 2.217 105 K HA -0.011 4.310 4.320 0.002 0.000 0.202 105 K C 0.839 177.261 176.600 -0.296 0.000 1.051 105 K CA 0.882 57.034 56.287 -0.224 0.000 0.952 105 K CB -0.057 32.213 32.500 -0.383 0.000 0.736 105 K HN 0.603 nan 8.250 nan 0.000 0.453 106 Y N -0.435 119.907 120.300 0.070 0.000 2.500 106 Y HA 0.132 4.683 4.550 0.002 0.000 0.246 106 Y C 0.738 176.757 175.900 0.198 0.000 1.146 106 Y CA -1.032 57.138 58.100 0.117 0.000 1.230 106 Y CB 0.351 38.835 38.460 0.039 0.000 1.214 106 Y HN 0.145 nan 8.280 nan 0.000 0.526 107 C N 0.248 119.697 119.300 0.248 0.000 2.500 107 C HA 0.477 4.938 4.460 0.002 0.000 0.367 107 C C 1.001 176.046 174.990 0.091 0.000 1.283 107 C CA -0.703 58.432 59.018 0.195 0.000 2.456 107 C CB 0.291 28.098 27.740 0.111 0.000 2.457 107 C HN 0.317 nan 8.230 nan 0.000 0.632 108 T N 4.513 119.068 114.554 0.003 0.000 2.871 108 T HA 0.262 4.613 4.350 0.002 0.000 0.296 108 T C -1.696 172.789 174.700 -0.358 0.000 0.998 108 T CA 0.128 62.007 62.100 -0.368 0.000 1.162 108 T CB -0.331 68.469 68.868 -0.113 0.000 0.947 108 T HN 0.788 nan 8.240 nan 0.000 0.536 109 P HA 0.294 nan 4.420 nan 0.000 0.272 109 P C 0.151 177.380 177.300 -0.118 0.000 1.240 109 P CA -0.516 62.413 63.100 -0.286 0.000 0.791 109 P CB 0.402 31.914 31.700 -0.314 0.000 0.978 110 R N 1.234 121.705 120.500 -0.048 0.000 2.570 110 R HA 0.340 4.681 4.340 0.002 0.000 0.277 110 R C 0.012 176.361 176.300 0.082 0.000 1.039 110 R CA 0.464 56.560 56.100 -0.006 0.000 1.065 110 R CB -1.094 29.189 30.300 -0.028 0.000 0.964 110 R HN 0.834 nan 8.270 nan 0.000 0.428 111 Y N -2.892 117.356 120.300 -0.086 0.000 2.604 111 Y HA 0.613 5.163 4.550 0.001 0.000 0.331 111 Y C 0.882 176.768 175.900 -0.022 0.000 1.158 111 Y CA -0.300 57.760 58.100 -0.066 0.000 1.056 111 Y CB 1.005 39.402 38.460 -0.104 0.000 1.330 111 Y HN 0.572 nan 8.280 nan 0.000 0.457 112 S N 1.534 117.228 115.700 -0.010 0.000 2.398 112 S HA 0.244 4.715 4.470 0.002 0.000 0.220 112 S C 0.319 174.944 174.600 0.042 0.000 1.046 112 S CA 1.080 59.242 58.200 -0.062 0.000 0.953 112 S CB -0.328 62.880 63.200 0.014 0.000 0.856 112 S HN 0.751 nan 8.310 nan 0.000 0.506 113 E N -1.265 119.107 120.200 0.287 0.000 2.359 113 E HA 0.563 4.914 4.350 0.002 0.000 0.266 113 E C 0.188 177.074 176.600 0.476 0.000 0.920 113 E CA -0.993 55.619 56.400 0.353 0.000 0.788 113 E CB 0.871 30.707 29.700 0.227 0.000 1.279 113 E HN 0.144 nan 8.360 nan 0.000 0.438 114 F N 1.638 121.766 119.950 0.296 0.000 2.091 114 F HA -0.253 4.276 4.527 0.002 0.000 0.299 114 F C 2.010 177.885 175.800 0.124 0.000 1.103 114 F CA 2.401 60.501 58.000 0.167 0.000 1.228 114 F CB -0.097 39.021 39.000 0.196 0.000 0.984 114 F HN 0.429 nan 8.300 nan 0.000 0.477 115 E N -0.016 120.172 120.200 -0.020 0.000 2.147 115 E HA -0.350 4.001 4.350 0.002 0.000 0.199 115 E C 2.024 178.551 176.600 -0.122 0.000 1.005 115 E CA 1.520 57.861 56.400 -0.097 0.000 0.810 115 E CB -0.873 28.895 29.700 0.114 0.000 0.736 115 E HN 0.798 nan 8.360 nan 0.000 0.460 116 E N -0.411 119.766 120.200 -0.037 0.000 2.047 116 E HA -0.148 4.203 4.350 0.002 0.000 0.191 116 E C 2.215 178.739 176.600 -0.127 0.000 0.987 116 E CA 1.048 57.444 56.400 -0.008 0.000 0.799 116 E CB -0.157 29.610 29.700 0.112 0.000 0.752 116 E HN 0.283 nan 8.360 nan 0.000 0.449 117 L N 1.766 122.789 121.223 -0.334 0.000 2.046 117 L HA -0.166 4.175 4.340 0.002 0.000 0.208 117 L C 2.289 178.990 176.870 -0.282 0.000 1.077 117 L CA 2.029 56.557 54.840 -0.519 0.000 0.747 117 L CB -0.501 40.917 42.059 -1.068 0.000 0.896 117 L HN 0.220 nan 8.230 nan 0.000 0.432 118 E N -0.621 119.330 120.200 -0.415 0.000 2.070 118 E HA -0.304 4.047 4.350 0.002 0.000 0.197 118 E C 2.335 178.973 176.600 0.063 0.000 1.004 118 E CA 1.593 57.877 56.400 -0.194 0.000 0.805 118 E CB -0.079 29.382 29.700 -0.399 0.000 0.744 118 E HN 0.469 nan 8.360 nan 0.000 0.451 119 R N 0.102 120.622 120.500 0.033 0.000 2.081 119 R HA -0.094 4.247 4.340 0.002 0.000 0.235 119 R C 2.503 178.857 176.300 0.089 0.000 1.131 119 R CA 1.504 57.671 56.100 0.111 0.000 0.960 119 R CB -0.091 30.251 30.300 0.070 0.000 0.856 119 R HN 0.102 nan 8.270 nan 0.000 0.436 120 K N -0.407 120.022 120.400 0.048 0.000 2.097 120 K HA -0.201 4.120 4.320 0.002 0.000 0.206 120 K C 1.950 178.616 176.600 0.110 0.000 1.049 120 K CA 1.370 57.713 56.287 0.093 0.000 0.933 120 K CB -0.249 32.288 32.500 0.061 0.000 0.717 120 K HN 0.170 nan 8.250 nan 0.000 0.442 121 Y N 0.072 120.299 120.300 -0.121 0.000 2.097 121 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 121 Y C 1.613 177.093 175.900 -0.700 0.000 1.152 121 Y CA 1.635 59.345 58.100 -0.650 0.000 1.136 121 Y CB -0.421 37.181 38.460 -1.432 0.000 0.975 121 Y HN 0.091 nan 8.280 nan 0.000 0.498 122 W N -0.139 120.932 121.300 -0.382 0.000 2.519 122 W HA -0.059 4.602 4.660 0.002 0.000 0.266 122 W C 2.720 179.039 176.519 -0.333 0.000 1.253 122 W CA 1.205 58.307 57.345 -0.405 0.000 1.274 122 W CB -0.260 29.128 29.460 -0.120 0.000 1.114 122 W HN -0.150 nan 8.180 nan 0.000 0.596 123 K N 0.313 120.693 120.400 -0.034 0.000 2.243 123 K HA 0.019 4.340 4.320 0.002 0.000 0.201 123 K C 1.054 177.594 176.600 -0.100 0.000 1.051 123 K CA 1.241 57.530 56.287 0.004 0.000 0.970 123 K CB -0.515 32.036 32.500 0.085 0.000 0.755 123 K HN 0.189 nan 8.250 nan 0.000 0.465 124 N N 0.603 119.166 118.700 -0.228 0.000 2.171 124 N HA 0.121 4.862 4.740 0.002 0.000 0.212 124 N C 1.468 176.641 175.510 -0.562 0.000 1.184 124 N CA 0.543 53.477 53.050 -0.192 0.000 0.888 124 N CB 0.536 39.089 38.487 0.111 0.000 1.038 124 N HN 0.481 nan 8.380 nan 0.000 0.517 125 L N 0.024 120.729 121.223 -0.864 0.000 2.353 125 L HA 0.016 4.357 4.340 0.002 0.000 0.220 125 L C 1.799 178.221 176.870 -0.747 0.000 1.133 125 L CA 1.501 55.743 54.840 -0.997 0.000 0.798 125 L CB -0.894 40.274 42.059 -1.485 0.000 0.922 125 L HN -0.038 nan 8.230 nan 0.000 0.445 126 T N -3.446 110.614 114.554 -0.822 0.000 3.107 126 T HA 0.269 4.620 4.350 0.002 0.000 0.249 126 T C 0.342 174.781 174.700 -0.436 0.000 1.096 126 T CA -0.426 61.320 62.100 -0.590 0.000 1.012 126 T CB -0.554 68.008 68.868 -0.510 0.000 0.977 126 T HN 0.304 nan 8.240 nan 0.000 0.527 127 F N 1.214 121.083 119.950 -0.136 0.000 2.483 127 F HA 0.512 5.040 4.527 0.001 0.000 0.329 127 F C 0.795 176.544 175.800 -0.086 0.000 1.064 127 F CA -1.403 56.545 58.000 -0.087 0.000 0.986 127 F CB 0.721 39.678 39.000 -0.072 0.000 1.218 127 F HN -0.066 nan 8.300 nan 0.000 0.484 128 N N 1.507 120.300 118.700 0.154 0.000 2.667 128 N HA -0.138 4.603 4.740 0.002 0.000 0.263 128 N C -2.704 172.862 175.510 0.094 0.000 1.038 128 N CA -0.295 52.795 53.050 0.066 0.000 0.749 128 N CB -0.794 37.704 38.487 0.018 0.000 0.892 128 N HN 0.112 nan 8.380 nan 0.000 0.546 129 P HA 0.082 nan 4.420 nan 0.000 0.258 129 P C -2.348 175.046 177.300 0.157 0.000 1.187 129 P CA -0.449 62.698 63.100 0.078 0.000 0.767 129 P CB 0.235 31.977 31.700 0.071 0.000 0.770 130 P HA 0.337 nan 4.420 nan 0.000 0.282 130 P C -0.338 176.965 177.300 0.005 0.000 1.287 130 P CA -0.407 62.727 63.100 0.055 0.000 0.792 130 P CB 1.157 32.847 31.700 -0.017 0.000 1.163 131 I N 0.061 120.604 120.570 -0.045 0.000 2.406 131 I HA 0.264 4.435 4.170 0.002 0.000 0.290 131 I C -0.512 175.846 176.117 0.401 0.000 0.999 131 I CA -0.841 60.526 61.300 0.112 0.000 1.124 131 I CB 1.246 39.251 38.000 0.008 0.000 1.289 131 I HN 0.238 nan 8.210 nan 0.000 0.441 132 Y N 4.434 124.881 120.300 0.245 0.000 2.328 132 Y HA 0.523 5.074 4.550 0.002 0.000 0.337 132 Y C 0.613 176.597 175.900 0.141 0.000 0.966 132 Y CA -1.940 56.312 58.100 0.252 0.000 1.136 132 Y CB 1.931 40.484 38.460 0.156 0.000 1.170 132 Y HN 0.592 nan 8.280 nan 0.000 0.470 133 G N 4.867 113.714 108.800 0.078 0.000 3.343 133 G HA2 0.479 4.440 3.960 0.002 0.000 0.264 133 G HA3 0.479 4.440 3.960 0.002 0.000 0.264 133 G C -0.139 174.553 174.900 -0.346 0.000 0.884 133 G CA 0.065 45.008 45.100 -0.261 0.000 1.916 133 G HN 0.770 nan 8.290 nan 0.000 0.618 134 A N 1.071 123.589 122.820 -0.503 0.000 2.269 134 A HA 0.622 4.943 4.320 0.002 0.000 0.319 134 A C 0.666 177.779 177.584 -0.786 0.000 1.110 134 A CA -0.376 51.200 52.037 -0.768 0.000 0.847 134 A CB 0.502 19.064 19.000 -0.729 0.000 1.161 134 A HN 0.462 nan 8.150 nan 0.000 0.497 135 D N -0.884 118.755 120.400 -1.268 0.000 2.772 135 D HA -0.125 4.516 4.640 0.002 0.000 0.233 135 D C -0.355 175.259 176.300 -1.145 0.000 1.143 135 D CA 1.120 54.168 54.000 -1.587 0.000 0.700 135 D CB -1.883 38.290 40.800 -1.045 0.000 1.076 135 D HN 0.288 nan 8.370 nan 0.000 0.430 136 V N 1.324 120.783 119.914 -0.759 0.000 2.408 136 V HA 0.067 4.188 4.120 0.002 0.000 0.267 136 V C 0.926 176.934 176.094 -0.143 0.000 1.047 136 V CA -0.732 61.373 62.300 -0.324 0.000 0.937 136 V CB 1.016 32.770 31.823 -0.114 0.000 0.999 136 V HN 0.154 nan 8.190 nan 0.000 0.472 137 N N 4.563 123.262 118.700 -0.001 0.000 2.440 137 N HA 0.396 5.137 4.740 0.002 0.000 0.265 137 N C 0.397 175.962 175.510 0.092 0.000 1.239 137 N CA 0.895 54.032 53.050 0.145 0.000 0.909 137 N CB 1.304 39.865 38.487 0.123 0.000 1.066 137 N HN 1.016 nan 8.380 nan 0.000 0.474 138 G N -0.060 108.806 108.800 0.110 0.000 2.336 138 G HA2 0.213 4.174 3.960 0.002 0.000 0.300 138 G HA3 0.213 4.174 3.960 0.002 0.000 0.300 138 G C -1.535 173.435 174.900 0.117 0.000 1.375 138 G CA -0.702 44.455 45.100 0.096 0.000 0.885 138 G HN 0.469 nan 8.290 nan 0.000 0.599 139 T N -0.561 114.068 114.554 0.124 0.000 2.909 139 T HA 0.592 4.943 4.350 0.002 0.000 0.299 139 T C 0.525 175.324 174.700 0.166 0.000 1.073 139 T CA -0.591 61.620 62.100 0.186 0.000 0.999 139 T CB 1.363 70.337 68.868 0.176 0.000 1.098 139 T HN 0.586 nan 8.240 nan 0.000 0.477 140 L N 2.974 124.299 121.223 0.170 0.000 2.667 140 L HA 0.363 4.704 4.340 0.002 0.000 0.232 140 L C -0.280 176.628 176.870 0.063 0.000 1.138 140 L CA -0.310 54.535 54.840 0.009 0.000 0.921 140 L CB -0.024 41.857 42.059 -0.296 0.000 1.180 140 L HN 0.617 nan 8.230 nan 0.000 0.487 141 Y N 1.739 122.100 120.300 0.102 0.000 2.359 141 Y HA 0.077 4.628 4.550 0.002 0.000 0.330 141 Y C 0.991 176.893 175.900 0.004 0.000 1.143 141 Y CA -0.818 57.326 58.100 0.074 0.000 1.318 141 Y CB 0.532 39.047 38.460 0.092 0.000 1.234 141 Y HN 0.173 nan 8.280 nan 0.000 0.522 142 E N 1.493 121.754 120.200 0.102 0.000 2.383 142 E HA 0.294 4.645 4.350 0.002 0.000 0.264 142 E C 1.091 177.733 176.600 0.070 0.000 1.050 142 E CA -0.011 56.427 56.400 0.063 0.000 0.896 142 E CB 0.903 30.624 29.700 0.035 0.000 0.982 142 E HN 0.613 nan 8.360 nan 0.000 0.424 143 K N 2.289 122.669 120.400 -0.033 0.000 2.074 143 K HA -0.218 4.103 4.320 0.002 0.000 0.209 143 K C 1.514 177.972 176.600 -0.237 0.000 1.048 143 K CA 2.378 58.542 56.287 -0.204 0.000 0.926 143 K CB -1.398 30.850 32.500 -0.420 0.000 0.713 143 K HN 0.789 nan 8.250 nan 0.000 0.444 144 H N -0.922 118.166 119.070 0.030 0.000 2.533 144 H HA 0.288 4.845 4.556 0.002 0.000 0.271 144 H C -0.101 175.257 175.328 0.049 0.000 1.000 144 H CA -0.145 55.921 56.048 0.029 0.000 1.149 144 H CB 0.097 29.867 29.762 0.014 0.000 1.375 144 H HN 0.165 nan 8.280 nan 0.000 0.582 145 V N 1.957 121.961 119.914 0.151 0.000 2.405 145 V HA -0.030 4.091 4.120 0.002 0.000 0.264 145 V C 0.483 176.687 176.094 0.184 0.000 1.048 145 V CA 0.178 62.589 62.300 0.184 0.000 0.966 145 V CB 1.156 33.130 31.823 0.251 0.000 1.015 145 V HN 0.456 nan 8.190 nan 0.000 0.477 146 D N 2.603 123.121 120.400 0.197 0.000 2.366 146 D HA 0.070 4.711 4.640 0.002 0.000 0.205 146 D C 0.465 176.859 176.300 0.156 0.000 1.022 146 D CA 0.325 54.407 54.000 0.135 0.000 0.868 146 D CB 0.660 41.523 40.800 0.106 0.000 0.953 146 D HN 0.589 nan 8.370 nan 0.000 0.514 147 E N -0.062 120.335 120.200 0.327 0.000 2.200 147 E HA 0.168 4.519 4.350 0.002 0.000 0.283 147 E C -0.442 176.339 176.600 0.301 0.000 1.015 147 E CA -0.517 56.034 56.400 0.253 0.000 0.819 147 E CB 0.349 30.217 29.700 0.280 0.000 1.081 147 E HN -0.016 nan 8.360 nan 0.000 0.397 148 W N 1.164 122.204 121.300 -0.433 0.000 4.849 148 W HA -0.263 4.398 4.660 0.002 0.000 0.358 148 W C 0.048 176.376 176.519 -0.318 0.000 1.331 148 W CA 0.212 57.210 57.345 -0.579 0.000 0.844 148 W CB -1.794 27.111 29.460 -0.926 0.000 2.434 148 W HN 0.465 nan 8.180 nan 0.000 1.458 149 N N 1.685 120.246 118.700 -0.232 0.000 2.416 149 N HA 0.108 4.849 4.740 0.002 0.000 0.265 149 N C 1.212 176.344 175.510 -0.631 0.000 1.195 149 N CA 0.328 53.022 53.050 -0.594 0.000 0.943 149 N CB 0.223 38.496 38.487 -0.357 0.000 1.115 149 N HN 0.254 nan 8.380 nan 0.000 0.481 150 I N 2.164 122.311 120.570 -0.705 0.000 2.530 150 I HA -0.196 3.975 4.170 0.002 0.000 0.257 150 I C 2.023 177.965 176.117 -0.291 0.000 1.179 150 I CA 1.035 62.118 61.300 -0.361 0.000 1.440 150 I CB -0.031 37.942 38.000 -0.045 0.000 1.087 150 I HN 0.589 nan 8.210 nan 0.000 0.440 151 G N 1.203 109.816 108.800 -0.313 0.000 2.650 151 G HA2 -0.087 3.874 3.960 0.002 0.000 0.214 151 G HA3 -0.087 3.874 3.960 0.002 0.000 0.214 151 G C 0.812 175.595 174.900 -0.195 0.000 1.136 151 G CA -0.094 44.890 45.100 -0.194 0.000 0.789 151 G HN 0.513 nan 8.290 nan 0.000 0.536 152 R N -0.403 119.941 120.500 -0.259 0.000 2.924 152 R HA 0.308 4.649 4.340 0.002 0.000 0.233 152 R C -0.129 175.994 176.300 -0.294 0.000 1.685 152 R CA -0.429 55.537 56.100 -0.223 0.000 1.462 152 R CB -0.657 29.546 30.300 -0.161 0.000 1.542 152 R HN 0.090 nan 8.270 nan 0.000 0.667 153 L N 0.780 121.781 121.223 -0.371 0.000 2.418 153 L HA 0.202 4.543 4.340 0.002 0.000 0.218 153 L C 0.351 177.036 176.870 -0.309 0.000 1.125 153 L CA 0.058 54.567 54.840 -0.553 0.000 0.835 153 L CB -0.165 41.357 42.059 -0.896 0.000 0.953 153 L HN 0.518 nan 8.230 nan 0.000 0.454 154 R N 0.765 121.153 120.500 -0.186 0.000 3.144 154 R HA -0.134 4.207 4.340 0.002 0.000 0.255 154 R C 0.091 176.356 176.300 -0.058 0.000 0.949 154 R CA 0.647 56.689 56.100 -0.097 0.000 0.649 154 R CB -2.252 27.996 30.300 -0.086 0.000 1.229 154 R HN 0.476 nan 8.270 nan 0.000 0.440 155 T N -2.790 111.741 114.554 -0.038 0.000 2.937 155 T HA 0.610 4.961 4.350 0.002 0.000 0.283 155 T C 1.578 176.309 174.700 0.051 0.000 1.012 155 T CA -0.564 61.539 62.100 0.005 0.000 0.997 155 T CB 1.308 70.205 68.868 0.048 0.000 1.136 155 T HN 0.355 nan 8.240 nan 0.000 0.551 156 I N -0.752 119.869 120.570 0.085 0.000 3.083 156 I HA 0.096 4.267 4.170 0.002 0.000 0.273 156 I C 1.889 178.202 176.117 0.327 0.000 1.297 156 I CA 0.734 62.160 61.300 0.209 0.000 1.452 156 I CB -0.536 37.578 38.000 0.191 0.000 1.078 156 I HN 0.437 nan 8.210 nan 0.000 0.484 157 L N 1.973 123.293 121.223 0.161 0.000 2.191 157 L HA -0.171 4.170 4.340 0.002 0.000 0.212 157 L C 1.779 178.741 176.870 0.153 0.000 1.103 157 L CA 1.751 56.673 54.840 0.136 0.000 0.769 157 L CB -0.938 41.059 42.059 -0.104 0.000 0.908 157 L HN 0.220 nan 8.230 nan 0.000 0.438 158 D N -0.517 119.938 120.400 0.090 0.000 2.239 158 D HA -0.230 4.411 4.640 0.002 0.000 0.202 158 D C 2.128 178.463 176.300 0.058 0.000 0.993 158 D CA 1.111 55.141 54.000 0.050 0.000 0.874 158 D CB -0.158 40.654 40.800 0.019 0.000 0.922 158 D HN 0.275 nan 8.370 nan 0.000 0.464 159 L N 0.132 121.408 121.223 0.088 0.000 2.187 159 L HA -0.154 4.187 4.340 0.002 0.000 0.213 159 L C 2.421 179.267 176.870 -0.041 0.000 1.100 159 L CA 0.808 55.629 54.840 -0.032 0.000 0.765 159 L CB -0.503 41.421 42.059 -0.225 0.000 0.904 159 L HN -0.028 nan 8.230 nan 0.000 0.437 160 V N -1.045 118.918 119.914 0.080 0.000 2.307 160 V HA -0.224 3.897 4.120 0.002 0.000 0.245 160 V C 2.568 178.690 176.094 0.047 0.000 1.045 160 V CA 1.700 64.061 62.300 0.102 0.000 1.024 160 V CB -0.429 31.502 31.823 0.179 0.000 0.651 160 V HN 0.455 nan 8.190 nan 0.000 0.449 161 E N 0.659 120.879 120.200 0.034 0.000 2.028 161 E HA -0.186 4.165 4.350 0.002 0.000 0.190 161 E C 2.283 178.883 176.600 -0.000 0.000 0.984 161 E CA 1.387 57.795 56.400 0.013 0.000 0.800 161 E CB -0.026 29.675 29.700 0.002 0.000 0.758 161 E HN 0.567 nan 8.360 nan 0.000 0.448 162 K N 0.154 120.550 120.400 -0.007 0.000 1.985 162 K HA -0.170 4.151 4.320 0.002 0.000 0.210 162 K C 2.459 179.043 176.600 -0.027 0.000 1.047 162 K CA 2.152 58.428 56.287 -0.018 0.000 0.932 162 K CB -0.211 32.277 32.500 -0.020 0.000 0.716 162 K HN 0.193 nan 8.250 nan 0.000 0.439 163 E N 0.510 120.685 120.200 -0.042 0.000 2.122 163 E HA -0.030 4.321 4.350 0.002 0.000 0.190 163 E C 1.771 178.351 176.600 -0.032 0.000 0.977 163 E CA 1.348 57.717 56.400 -0.052 0.000 0.820 163 E CB -0.287 29.359 29.700 -0.091 0.000 0.770 163 E HN 0.311 nan 8.360 nan 0.000 0.462 164 S N -1.470 114.220 115.700 -0.018 0.000 2.511 164 S HA 0.424 4.895 4.470 0.002 0.000 0.214 164 S C 1.857 176.465 174.600 0.014 0.000 0.997 164 S CA 0.386 58.589 58.200 0.006 0.000 0.908 164 S CB 0.893 64.109 63.200 0.027 0.000 0.803 164 S HN 1.351 nan 8.310 nan 0.000 0.504 165 G N 1.798 110.603 108.800 0.009 0.000 2.155 165 G HA2 -0.265 3.696 3.960 0.002 0.000 0.257 165 G HA3 -0.265 3.696 3.960 0.002 0.000 0.257 165 G C -0.036 174.874 174.900 0.017 0.000 0.983 165 G CA 0.112 45.218 45.100 0.010 0.000 0.676 165 G HN 0.528 nan 8.290 nan 0.000 0.528 166 I N 1.522 122.108 120.570 0.027 0.000 2.336 166 I HA 0.358 4.529 4.170 0.002 0.000 0.292 166 I C 0.308 176.440 176.117 0.025 0.000 0.991 166 I CA -0.446 60.873 61.300 0.033 0.000 1.227 166 I CB 1.711 39.743 38.000 0.053 0.000 1.366 166 I HN -0.016 nan 8.210 nan 0.000 0.466 167 T N 7.495 122.058 114.554 0.016 0.000 2.749 167 T HA 0.568 4.919 4.350 0.002 0.000 0.287 167 T C -0.070 174.631 174.700 0.001 0.000 0.970 167 T CA -0.222 61.879 62.100 0.002 0.000 0.980 167 T CB 0.563 69.429 68.868 -0.003 0.000 0.924 167 T HN 0.274 nan 8.240 nan 0.000 0.456 168 I N 3.025 123.585 120.570 -0.017 0.000 2.420 168 I HA 0.240 4.411 4.170 0.002 0.000 0.282 168 I C 0.531 176.594 176.117 -0.090 0.000 1.019 168 I CA -0.755 60.529 61.300 -0.028 0.000 1.130 168 I CB 1.286 39.278 38.000 -0.013 0.000 1.262 168 I HN 0.523 nan 8.210 nan 0.000 0.454 169 E N 4.716 124.862 120.200 -0.089 0.000 2.558 169 E HA 0.059 4.410 4.350 0.002 0.000 0.255 169 E C 1.224 177.513 176.600 -0.518 0.000 0.968 169 E CA 1.014 57.303 56.400 -0.185 0.000 0.939 169 E CB 0.433 30.123 29.700 -0.017 0.000 0.921 169 E HN 0.976 nan 8.360 nan 0.000 0.477 170 G N 1.957 110.250 108.800 -0.845 0.000 2.245 170 G HA2 -0.334 3.627 3.960 0.002 0.000 0.264 170 G HA3 -0.334 3.627 3.960 0.002 0.000 0.264 170 G C 0.842 175.470 174.900 -0.454 0.000 0.985 170 G CA 0.478 44.860 45.100 -1.197 0.000 0.625 170 G HN 0.436 nan 8.290 nan 0.000 0.536 171 V N 0.986 120.731 119.914 -0.282 0.000 2.599 171 V HA 0.125 4.246 4.120 0.002 0.000 0.237 171 V C 1.839 177.857 176.094 -0.127 0.000 1.081 171 V CA 1.947 64.155 62.300 -0.154 0.000 1.107 171 V CB 0.036 31.799 31.823 -0.099 0.000 0.808 171 V HN 0.636 nan 8.190 nan 0.000 0.486 172 N N 0.767 119.400 118.700 -0.112 0.000 2.204 172 N HA 0.056 4.797 4.740 0.002 0.000 0.219 172 N C 0.192 175.645 175.510 -0.095 0.000 1.151 172 N CA 0.465 53.462 53.050 -0.088 0.000 0.867 172 N CB 0.127 38.583 38.487 -0.052 0.000 1.043 172 N HN 0.568 nan 8.380 nan 0.000 0.516 173 T N -2.934 111.543 114.554 -0.129 0.000 2.916 173 T HA 0.651 5.002 4.350 0.002 0.000 0.292 173 T C -3.296 171.321 174.700 -0.138 0.000 1.055 173 T CA -2.083 59.949 62.100 -0.114 0.000 1.009 173 T CB 2.616 71.429 68.868 -0.091 0.000 1.118 173 T HN -0.191 nan 8.240 nan 0.000 0.497 174 P HA 0.376 nan 4.420 nan 0.000 0.278 174 P C -1.371 175.984 177.300 0.092 0.000 1.238 174 P CA -0.495 62.612 63.100 0.011 0.000 0.794 174 P CB 0.199 31.941 31.700 0.069 0.000 0.955 175 Y N 1.115 121.421 120.300 0.010 0.000 2.409 175 Y HA 0.451 5.002 4.550 0.002 0.000 0.339 175 Y C 0.392 176.205 175.900 -0.144 0.000 1.033 175 Y CA -1.186 56.842 58.100 -0.122 0.000 1.094 175 Y CB 1.099 39.432 38.460 -0.212 0.000 1.210 175 Y HN 0.165 nan 8.280 nan 0.000 0.456 176 L N 3.490 124.626 121.223 -0.144 0.000 2.344 176 L HA 0.479 4.820 4.340 0.002 0.000 0.272 176 L C -1.389 175.087 176.870 -0.656 0.000 1.035 176 L CA -0.932 53.749 54.840 -0.264 0.000 0.807 176 L CB 1.198 43.132 42.059 -0.209 0.000 1.237 176 L HN 0.474 nan 8.230 nan 0.000 0.442 177 Y N 1.195 121.233 120.300 -0.438 0.000 2.327 177 Y HA 0.405 4.956 4.550 0.002 0.000 0.325 177 Y C -0.789 174.798 175.900 -0.522 0.000 0.999 177 Y CA -0.550 57.281 58.100 -0.448 0.000 1.195 177 Y CB 1.192 39.444 38.460 -0.347 0.000 1.132 177 Y HN 0.240 nan 8.280 nan 0.000 0.455 178 F N 2.249 122.090 119.950 -0.181 0.000 2.371 178 F HA 0.602 5.130 4.527 0.002 0.000 0.363 178 F C 0.971 176.864 175.800 0.154 0.000 1.122 178 F CA -0.732 57.152 58.000 -0.192 0.000 1.129 178 F CB 1.057 39.742 39.000 -0.525 0.000 1.173 178 F HN 0.580 nan 8.300 nan 0.000 0.489 179 G N 3.910 112.984 108.800 0.457 0.000 2.462 179 G HA2 0.696 4.657 3.960 0.002 0.000 0.319 179 G HA3 0.696 4.657 3.960 0.002 0.000 0.319 179 G C -0.721 174.560 174.900 0.635 0.000 1.171 179 G CA -0.875 44.550 45.100 0.541 0.000 0.920 179 G HN 0.631 nan 8.290 nan 0.000 0.499 180 M N -0.079 119.786 119.600 0.442 0.000 2.719 180 M HA 0.526 5.007 4.480 0.002 0.000 0.291 180 M C -0.247 176.219 176.300 0.276 0.000 1.264 180 M CA -1.222 54.289 55.300 0.350 0.000 0.811 180 M CB 2.148 34.848 32.600 0.167 0.000 1.756 180 M HN 0.644 nan 8.290 nan 0.000 0.464 181 W N 2.656 124.053 121.300 0.162 0.000 2.409 181 W HA -0.010 4.651 4.660 0.001 0.000 0.338 181 W C 0.044 176.620 176.519 0.094 0.000 1.273 181 W CA 0.977 58.404 57.345 0.136 0.000 1.299 181 W CB 0.415 29.952 29.460 0.129 0.000 1.192 181 W HN 1.026 nan 8.180 nan 0.000 0.565 182 K N 1.816 121.749 120.400 -0.777 0.000 3.553 182 K HA -0.208 4.113 4.320 0.002 0.000 0.303 182 K C 0.335 176.674 176.600 -0.436 0.000 1.327 182 K CA 1.371 57.039 56.287 -1.032 0.000 0.983 182 K CB -1.642 29.976 32.500 -1.470 0.000 1.275 182 K HN 0.675 nan 8.250 nan 0.000 0.453 183 T N -0.781 113.581 114.554 -0.320 0.000 2.870 183 T HA 0.470 4.821 4.350 0.002 0.000 0.300 183 T C 0.187 174.641 174.700 -0.411 0.000 0.989 183 T CA -0.427 61.424 62.100 -0.415 0.000 1.139 183 T CB 1.712 70.164 68.868 -0.693 0.000 0.920 183 T HN 0.127 nan 8.240 nan 0.000 0.537 184 S N 1.798 117.308 115.700 -0.316 0.000 2.568 184 S HA 0.720 5.191 4.470 0.002 0.000 0.302 184 S C -0.617 173.976 174.600 -0.012 0.000 1.082 184 S CA -0.999 57.080 58.200 -0.202 0.000 1.009 184 S CB 0.745 63.868 63.200 -0.129 0.000 1.069 184 S HN 0.775 nan 8.310 nan 0.000 0.500 185 F N 0.423 120.295 119.950 -0.130 0.000 2.426 185 F HA 0.889 5.417 4.527 0.002 0.000 0.348 185 F C 0.205 175.974 175.800 -0.050 0.000 1.124 185 F CA -1.283 56.684 58.000 -0.055 0.000 1.008 185 F CB 0.296 39.249 39.000 -0.078 0.000 1.139 185 F HN 0.621 nan 8.300 nan 0.000 0.452 186 A N 3.294 126.176 122.820 0.103 0.000 2.310 186 A HA 0.285 4.606 4.320 0.002 0.000 0.260 186 A C -0.805 176.880 177.584 0.169 0.000 1.112 186 A CA -0.597 51.482 52.037 0.070 0.000 0.804 186 A CB 0.219 19.294 19.000 0.124 0.000 1.081 186 A HN 0.892 nan 8.150 nan 0.000 0.499 187 W N 1.329 122.730 121.300 0.168 0.000 2.251 187 W HA 0.445 5.105 4.660 0.001 0.000 0.327 187 W C 0.775 177.438 176.519 0.239 0.000 1.361 187 W CA 1.365 58.799 57.345 0.149 0.000 1.234 187 W CB 0.375 29.853 29.460 0.030 0.000 1.212 187 W HN 0.783 nan 8.180 nan 0.000 0.557 188 H N 0.099 119.384 119.070 0.358 0.000 3.024 188 H HA 0.394 4.951 4.556 0.002 0.000 0.324 188 H C -0.735 174.500 175.328 -0.154 0.000 1.347 188 H CA -0.908 55.233 56.048 0.156 0.000 1.182 188 H CB 0.595 30.369 29.762 0.021 0.000 1.889 188 H HN 0.293 nan 8.280 nan 0.000 0.528 189 T N -0.698 113.639 114.554 -0.362 0.000 2.923 189 T HA 0.334 4.685 4.350 0.002 0.000 0.281 189 T C 0.148 174.883 174.700 0.058 0.000 0.995 189 T CA -0.956 60.932 62.100 -0.353 0.000 0.985 189 T CB 1.770 70.346 68.868 -0.487 0.000 1.114 189 T HN 0.511 nan 8.240 nan 0.000 0.548 190 E N 1.246 121.508 120.200 0.104 0.000 2.392 190 E HA 0.140 4.491 4.350 0.002 0.000 0.259 190 E C -0.152 176.515 176.600 0.112 0.000 1.108 190 E CA -0.388 56.104 56.400 0.154 0.000 0.916 190 E CB 0.281 30.023 29.700 0.071 0.000 0.989 190 E HN 0.598 nan 8.360 nan 0.000 0.432 191 D N 2.603 123.064 120.400 0.102 0.000 2.648 191 D HA -0.139 4.502 4.640 0.002 0.000 0.229 191 D C 0.973 177.348 176.300 0.124 0.000 1.119 191 D CA 0.707 54.766 54.000 0.098 0.000 0.850 191 D CB 0.291 41.133 40.800 0.069 0.000 1.169 191 D HN 0.296 nan 8.370 nan 0.000 0.489 192 M N 1.185 120.893 119.600 0.179 0.000 2.811 192 M HA -0.260 4.221 4.480 0.002 0.000 0.183 192 M C -0.198 176.339 176.300 0.395 0.000 0.618 192 M CA 0.674 56.146 55.300 0.286 0.000 0.633 192 M CB -1.920 30.919 32.600 0.399 0.000 2.305 192 M HN 0.513 nan 8.290 nan 0.000 0.472 193 D N -0.176 120.379 120.400 0.258 0.000 2.708 193 D HA -0.183 4.458 4.640 0.002 0.000 0.236 193 D C 0.262 176.688 176.300 0.210 0.000 1.146 193 D CA 0.778 54.919 54.000 0.235 0.000 0.662 193 D CB -1.232 39.756 40.800 0.314 0.000 1.059 193 D HN 0.525 nan 8.370 nan 0.000 0.428 194 L N -0.620 120.620 121.223 0.029 0.000 2.475 194 L HA 0.185 4.526 4.340 0.002 0.000 0.250 194 L C 1.133 177.757 176.870 -0.410 0.000 1.224 194 L CA -0.413 54.199 54.840 -0.381 0.000 0.821 194 L CB 0.229 41.986 42.059 -0.504 0.000 1.141 194 L HN -0.040 nan 8.230 nan 0.000 0.494 195 Y N -0.433 119.424 120.300 -0.738 0.000 2.314 195 Y HA 0.273 4.824 4.550 0.002 0.000 0.334 195 Y C 0.624 176.084 175.900 -0.733 0.000 1.266 195 Y CA -0.290 57.267 58.100 -0.905 0.000 1.391 195 Y CB 1.068 38.413 38.460 -1.859 0.000 1.306 195 Y HN 0.497 nan 8.280 nan 0.000 0.558 196 S N 2.089 117.630 115.700 -0.265 0.000 2.570 196 S HA 0.724 5.195 4.470 0.002 0.000 0.286 196 S C -1.139 173.583 174.600 0.203 0.000 1.099 196 S CA -0.909 57.284 58.200 -0.012 0.000 0.913 196 S CB 1.845 65.070 63.200 0.042 0.000 1.085 196 S HN 0.666 nan 8.310 nan 0.000 0.480 197 I N 1.552 122.304 120.570 0.305 0.000 2.493 197 I HA 0.556 4.727 4.170 0.002 0.000 0.298 197 I C -1.407 174.870 176.117 0.268 0.000 0.998 197 I CA -0.791 60.687 61.300 0.297 0.000 1.137 197 I CB 1.383 39.485 38.000 0.170 0.000 1.310 197 I HN 0.787 nan 8.210 nan 0.000 0.445 198 N N 6.738 125.628 118.700 0.316 0.000 2.571 198 N HA 0.157 4.898 4.740 0.002 0.000 0.286 198 N C -1.951 173.707 175.510 0.248 0.000 1.138 198 N CA -0.453 52.755 53.050 0.262 0.000 0.859 198 N CB 1.840 40.490 38.487 0.272 0.000 1.414 198 N HN 0.480 nan 8.380 nan 0.000 0.529 199 Y N 2.279 122.595 120.300 0.025 0.000 2.331 199 Y HA 0.422 4.973 4.550 0.002 0.000 0.338 199 Y C -0.842 174.857 175.900 -0.335 0.000 0.992 199 Y CA -0.945 56.967 58.100 -0.315 0.000 1.121 199 Y CB 0.960 39.146 38.460 -0.455 0.000 1.184 199 Y HN 0.433 nan 8.280 nan 0.000 0.469 200 L N 7.410 128.051 121.223 -0.969 0.000 2.282 200 L HA 0.237 4.578 4.340 0.002 0.000 0.287 200 L C 0.954 177.166 176.870 -1.098 0.000 1.075 200 L CA 0.350 54.718 54.840 -0.787 0.000 0.839 200 L CB -0.226 41.536 42.059 -0.495 0.000 1.219 200 L HN 0.824 nan 8.230 nan 0.000 0.434 201 H N 5.119 123.720 119.070 -0.782 0.000 2.321 201 H HA -0.003 4.553 4.556 0.002 0.000 0.300 201 H C -0.136 174.893 175.328 -0.498 0.000 1.087 201 H CA 1.907 57.635 56.048 -0.534 0.000 1.319 201 H CB 0.181 29.698 29.762 -0.408 0.000 1.379 201 H HN 0.595 nan 8.280 nan 0.000 0.501 202 F N -3.173 116.515 119.950 -0.436 0.000 2.770 202 F HA 0.500 5.028 4.527 0.002 0.000 0.313 202 F C 0.268 175.891 175.800 -0.295 0.000 1.154 202 F CA -0.392 57.382 58.000 -0.377 0.000 0.923 202 F CB 0.800 39.513 39.000 -0.478 0.000 1.301 202 F HN 0.320 nan 8.300 nan 0.000 0.449 203 G N 0.901 109.755 108.800 0.091 0.000 2.548 203 G HA2 0.127 4.088 3.960 0.002 0.000 0.208 203 G HA3 0.127 4.088 3.960 0.002 0.000 0.208 203 G C -1.193 173.705 174.900 -0.003 0.000 1.308 203 G CA -0.482 44.654 45.100 0.061 0.000 0.924 203 G HN 0.893 nan 8.290 nan 0.000 0.540 204 E N 1.287 121.509 120.200 0.037 0.000 2.392 204 E HA 0.425 4.776 4.350 0.002 0.000 0.259 204 E C -1.846 174.717 176.600 -0.062 0.000 1.108 204 E CA -1.221 55.218 56.400 0.065 0.000 0.916 204 E CB 0.046 29.863 29.700 0.195 0.000 0.989 204 E HN 0.301 nan 8.360 nan 0.000 0.432 205 P HA 0.102 nan 4.420 nan 0.000 0.273 205 P C -0.546 176.487 177.300 -0.444 0.000 1.250 205 P CA -0.021 62.839 63.100 -0.400 0.000 0.793 205 P CB 0.510 31.825 31.700 -0.643 0.000 1.011 206 K N 0.699 120.886 120.400 -0.355 0.000 2.413 206 K HA 0.458 4.779 4.320 0.002 0.000 0.257 206 K C -0.959 175.486 176.600 -0.259 0.000 0.946 206 K CA -0.339 55.789 56.287 -0.265 0.000 0.823 206 K CB 0.751 33.191 32.500 -0.100 0.000 1.109 206 K HN 0.323 nan 8.250 nan 0.000 0.427 207 S N 2.703 118.107 115.700 -0.494 0.000 2.565 207 S HA 0.541 5.012 4.470 0.002 0.000 0.290 207 S C -1.390 172.905 174.600 -0.509 0.000 1.150 207 S CA -0.593 57.339 58.200 -0.446 0.000 1.058 207 S CB 0.533 63.384 63.200 -0.581 0.000 1.032 207 S HN 0.464 nan 8.310 nan 0.000 0.510 208 W N 1.033 122.058 121.300 -0.459 0.000 2.936 208 W HA 0.600 5.260 4.660 0.001 0.000 0.338 208 W C -1.363 174.911 176.519 -0.409 0.000 1.121 208 W CA -0.637 56.545 57.345 -0.271 0.000 1.209 208 W CB 0.816 30.254 29.460 -0.035 0.000 1.420 208 W HN 0.543 nan 8.180 nan 0.000 0.516 209 Y N 1.097 121.547 120.300 0.250 0.000 2.485 209 Y HA 0.662 5.213 4.550 0.001 0.000 0.345 209 Y C 0.233 176.385 175.900 0.420 0.000 0.998 209 Y CA -1.008 57.289 58.100 0.328 0.000 1.059 209 Y CB 2.597 41.182 38.460 0.208 0.000 1.234 209 Y HN 0.240 nan 8.280 nan 0.000 0.461 210 S N 1.104 117.241 115.700 0.729 0.000 2.546 210 S HA 0.780 5.251 4.470 0.002 0.000 0.274 210 S C -1.954 173.021 174.600 0.624 0.000 1.121 210 S CA -0.582 58.011 58.200 0.654 0.000 0.887 210 S CB 1.279 64.740 63.200 0.435 0.000 1.094 210 S HN 0.382 nan 8.310 nan 0.000 0.474 211 V N 5.088 125.312 119.914 0.518 0.000 2.448 211 V HA 0.489 4.610 4.120 0.002 0.000 0.295 211 V C -2.361 173.879 176.094 0.244 0.000 1.025 211 V CA -2.060 60.437 62.300 0.330 0.000 0.859 211 V CB 1.735 33.660 31.823 0.170 0.000 0.988 211 V HN 0.741 nan 8.190 nan 0.000 0.431 212 P HA 0.077 nan 4.420 nan 0.000 0.262 212 P C -2.094 175.249 177.300 0.072 0.000 1.182 212 P CA -0.774 62.413 63.100 0.145 0.000 0.761 212 P CB 0.131 31.953 31.700 0.203 0.000 0.795 213 P HA -0.244 nan 4.420 nan 0.000 0.217 213 P C 1.234 178.341 177.300 -0.322 0.000 1.148 213 P CA 1.576 64.609 63.100 -0.111 0.000 0.834 213 P CB -0.328 31.361 31.700 -0.019 0.000 0.783 214 E N -1.860 118.194 120.200 -0.243 0.000 2.409 214 E HA -0.194 4.157 4.350 0.002 0.000 0.198 214 E C 0.855 177.238 176.600 -0.362 0.000 1.024 214 E CA 0.992 57.239 56.400 -0.254 0.000 0.861 214 E CB -0.735 28.834 29.700 -0.218 0.000 0.788 214 E HN 0.474 nan 8.360 nan 0.000 0.521 215 H N -0.364 118.725 119.070 0.033 0.000 2.784 215 H HA 0.217 4.775 4.556 0.002 0.000 0.273 215 H C 1.788 177.138 175.328 0.037 0.000 1.112 215 H CA 0.427 56.503 56.048 0.046 0.000 1.162 215 H CB 0.955 30.740 29.762 0.038 0.000 1.586 215 H HN 0.305 nan 8.280 nan 0.000 0.548 216 G N 1.604 110.478 108.800 0.124 0.000 2.442 216 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 216 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 216 G C 1.842 176.830 174.900 0.147 0.000 1.141 216 G CA 0.329 45.472 45.100 0.071 0.000 0.763 216 G HN 0.153 nan 8.290 nan 0.000 0.554 217 K N 0.554 121.121 120.400 0.278 0.000 2.097 217 K HA -0.029 4.292 4.320 0.002 0.000 0.206 217 K C 2.626 179.276 176.600 0.084 0.000 1.049 217 K CA 0.805 57.221 56.287 0.215 0.000 0.933 217 K CB -0.282 32.333 32.500 0.191 0.000 0.717 217 K HN 0.335 nan 8.250 nan 0.000 0.442 218 R N 0.431 120.971 120.500 0.067 0.000 2.092 218 R HA -0.058 4.283 4.340 0.002 0.000 0.231 218 R C 2.364 178.618 176.300 -0.077 0.000 1.119 218 R CA 0.717 56.830 56.100 0.021 0.000 0.970 218 R CB -0.446 29.893 30.300 0.065 0.000 0.864 218 R HN 0.039 nan 8.270 nan 0.000 0.440 219 L N 1.700 122.819 121.223 -0.173 0.000 2.046 219 L HA -0.156 4.185 4.340 0.002 0.000 0.208 219 L C 1.800 178.461 176.870 -0.348 0.000 1.077 219 L CA 1.829 56.451 54.840 -0.364 0.000 0.747 219 L CB -0.217 41.462 42.059 -0.634 0.000 0.896 219 L HN 0.128 nan 8.230 nan 0.000 0.432 220 E N -0.739 119.292 120.200 -0.281 0.000 2.077 220 E HA -0.228 4.123 4.350 0.002 0.000 0.193 220 E C 2.309 178.877 176.600 -0.052 0.000 0.989 220 E CA 1.173 57.471 56.400 -0.170 0.000 0.800 220 E CB -0.111 29.581 29.700 -0.013 0.000 0.746 220 E HN 0.489 nan 8.360 nan 0.000 0.452 221 R N 0.286 120.766 120.500 -0.033 0.000 2.075 221 R HA -0.131 4.210 4.340 0.002 0.000 0.232 221 R C 2.484 178.751 176.300 -0.055 0.000 1.126 221 R CA 0.767 56.856 56.100 -0.019 0.000 0.963 221 R CB -0.334 29.960 30.300 -0.011 0.000 0.858 221 R HN 0.123 nan 8.270 nan 0.000 0.435 222 L N 0.764 121.935 121.223 -0.086 0.000 2.017 222 L HA -0.127 4.214 4.340 0.002 0.000 0.208 222 L C 2.274 179.148 176.870 0.007 0.000 1.073 222 L CA 2.038 56.812 54.840 -0.111 0.000 0.745 222 L CB -0.595 41.382 42.059 -0.136 0.000 0.894 222 L HN 0.118 nan 8.230 nan 0.000 0.432 223 A N -0.961 121.889 122.820 0.050 0.000 1.902 223 A HA -0.206 4.115 4.320 0.002 0.000 0.217 223 A C 2.415 180.296 177.584 0.495 0.000 1.181 223 A CA 2.010 54.233 52.037 0.309 0.000 0.623 223 A CB -0.629 18.456 19.000 0.143 0.000 0.818 223 A HN 0.374 nan 8.150 nan 0.000 0.443 224 K N -0.951 119.637 120.400 0.314 0.000 2.057 224 K HA -0.016 4.305 4.320 0.002 0.000 0.206 224 K C 2.315 178.940 176.600 0.042 0.000 1.050 224 K CA 0.904 57.348 56.287 0.261 0.000 0.935 224 K CB -1.491 31.119 32.500 0.184 0.000 0.715 224 K HN 0.711 nan 8.250 nan 0.000 0.439 225 G N -0.168 108.573 108.800 -0.097 0.000 2.513 225 G HA2 -0.252 3.709 3.960 0.002 0.000 0.219 225 G HA3 -0.252 3.709 3.960 0.002 0.000 0.219 225 G C 1.422 176.039 174.900 -0.472 0.000 1.160 225 G CA 1.149 46.046 45.100 -0.338 0.000 0.767 225 G HN 0.496 nan 8.290 nan 0.000 0.571 226 F N -1.109 118.696 119.950 -0.242 0.000 2.512 226 F HA 0.342 4.870 4.527 0.001 0.000 0.296 226 F C 0.538 175.896 175.800 -0.736 0.000 1.110 226 F CA 0.077 57.768 58.000 -0.516 0.000 1.446 226 F CB 0.353 38.947 39.000 -0.677 0.000 1.092 226 F HN -0.021 nan 8.300 nan 0.000 0.554 227 F N 0.591 120.582 119.950 0.068 0.000 2.523 227 F HA 0.301 4.829 4.527 0.002 0.000 0.322 227 F C -1.817 173.845 175.800 -0.229 0.000 1.361 227 F CA -1.981 55.961 58.000 -0.097 0.000 1.151 227 F CB 0.289 39.181 39.000 -0.181 0.000 1.391 227 F HN -0.223 nan 8.300 nan 0.000 0.566 228 P HA -0.069 nan 4.420 nan 0.000 0.219 228 P C 1.730 178.985 177.300 -0.076 0.000 1.150 228 P CA 1.192 64.254 63.100 -0.064 0.000 0.814 228 P CB 0.341 32.000 31.700 -0.069 0.000 0.787 229 G N 0.128 108.889 108.800 -0.065 0.000 2.402 229 G HA2 -0.182 3.779 3.960 0.002 0.000 0.216 229 G HA3 -0.182 3.779 3.960 0.002 0.000 0.216 229 G C 1.744 176.575 174.900 -0.116 0.000 1.162 229 G CA 0.686 45.751 45.100 -0.057 0.000 0.777 229 G HN 0.205 nan 8.290 nan 0.000 0.539 230 S N 1.070 116.621 115.700 -0.248 0.000 2.382 230 S HA -0.027 4.444 4.470 0.002 0.000 0.228 230 S C 2.746 177.064 174.600 -0.470 0.000 1.027 230 S CA 1.178 59.093 58.200 -0.475 0.000 0.991 230 S CB -0.313 62.270 63.200 -1.029 0.000 0.823 230 S HN 0.565 nan 8.310 nan 0.000 0.469 231 A N 0.915 123.474 122.820 -0.436 0.000 1.969 231 A HA -0.129 4.192 4.320 0.002 0.000 0.218 231 A C 2.065 179.664 177.584 0.025 0.000 1.169 231 A CA 1.440 53.447 52.037 -0.050 0.000 0.635 231 A CB -0.563 18.475 19.000 0.063 0.000 0.810 231 A HN 0.526 nan 8.150 nan 0.000 0.445 232 Q N 0.103 119.891 119.800 -0.021 0.000 2.079 232 Q HA -0.156 4.185 4.340 0.002 0.000 0.200 232 Q C 2.263 178.282 176.000 0.031 0.000 0.974 232 Q CA 2.098 57.907 55.803 0.009 0.000 0.840 232 Q CB -0.129 28.605 28.738 -0.006 0.000 0.898 232 Q HN 0.790 nan 8.270 nan 0.000 0.430 233 S N -1.840 113.877 115.700 0.028 0.000 2.478 233 S HA 0.038 4.509 4.470 0.002 0.000 0.222 233 S C 0.475 175.138 174.600 0.106 0.000 1.008 233 S CA -0.139 58.095 58.200 0.057 0.000 0.928 233 S CB 0.349 63.578 63.200 0.048 0.000 0.781 233 S HN 0.394 nan 8.310 nan 0.000 0.518 234 C N 1.386 120.770 119.300 0.140 0.000 2.609 234 C HA 0.523 4.984 4.460 0.002 0.000 0.313 234 C C 1.100 176.203 174.990 0.188 0.000 1.175 234 C CA -0.584 58.547 59.018 0.189 0.000 1.434 234 C CB 1.315 29.227 27.740 0.287 0.000 2.005 234 C HN 0.562 nan 8.230 nan 0.000 0.471 235 E N 2.596 122.885 120.200 0.148 0.000 2.409 235 E HA 0.023 4.374 4.350 0.002 0.000 0.198 235 E C 0.816 177.498 176.600 0.136 0.000 1.024 235 E CA 0.870 57.350 56.400 0.133 0.000 0.861 235 E CB 0.229 29.988 29.700 0.100 0.000 0.788 235 E HN 0.682 nan 8.360 nan 0.000 0.521 236 A N 0.699 123.591 122.820 0.121 0.000 3.474 236 A HA 0.203 4.524 4.320 0.002 0.000 0.251 236 A C 0.375 177.895 177.584 -0.106 0.000 1.062 236 A CA -0.596 51.466 52.037 0.041 0.000 0.945 236 A CB -0.977 18.058 19.000 0.058 0.000 1.296 236 A HN 0.304 nan 8.150 nan 0.000 0.592 237 F N -0.836 119.005 119.950 -0.181 0.000 2.451 237 F HA 0.037 4.565 4.527 0.001 0.000 0.299 237 F C 1.098 176.668 175.800 -0.384 0.000 1.101 237 F CA 0.975 58.697 58.000 -0.463 0.000 1.436 237 F CB -0.469 38.433 39.000 -0.164 0.000 1.074 237 F HN 0.278 nan 8.300 nan 0.000 0.553 238 L N 0.595 121.354 121.223 -0.773 0.000 2.265 238 L HA -0.093 4.248 4.340 0.002 0.000 0.215 238 L C 2.431 179.238 176.870 -0.105 0.000 1.117 238 L CA 0.967 55.566 54.840 -0.401 0.000 0.782 238 L CB -0.644 41.274 42.059 -0.234 0.000 0.914 238 L HN 0.159 nan 8.230 nan 0.000 0.441 239 R N -0.782 119.633 120.500 -0.140 0.000 2.285 239 R HA -0.095 4.246 4.340 0.002 0.000 0.213 239 R C 1.556 177.889 176.300 0.055 0.000 1.068 239 R CA 0.665 56.760 56.100 -0.009 0.000 1.004 239 R CB -0.358 29.955 30.300 0.022 0.000 0.873 239 R HN 0.591 nan 8.270 nan 0.000 0.467 240 H N 0.489 119.600 119.070 0.069 0.000 2.555 240 H HA 0.094 4.651 4.556 0.002 0.000 0.269 240 H C 0.120 175.464 175.328 0.027 0.000 0.988 240 H CA -0.130 55.949 56.048 0.051 0.000 1.178 240 H CB 0.151 29.947 29.762 0.058 0.000 1.373 240 H HN -0.059 nan 8.280 nan 0.000 0.588 241 K N -0.170 120.302 120.400 0.119 0.000 3.148 241 K HA -0.234 4.087 4.320 0.002 0.000 0.267 241 K C 0.110 176.757 176.600 0.079 0.000 0.996 241 K CA 0.501 56.837 56.287 0.082 0.000 0.737 241 K CB -0.950 31.550 32.500 -0.001 0.000 1.308 241 K HN 0.471 nan 8.250 nan 0.000 0.470 242 M N -1.059 118.583 119.600 0.071 0.000 2.292 242 M HA 0.019 4.500 4.480 0.002 0.000 0.286 242 M C -0.093 176.206 176.300 -0.002 0.000 1.002 242 M CA 0.311 55.612 55.300 0.003 0.000 1.029 242 M CB 1.206 33.769 32.600 -0.062 0.000 1.537 242 M HN -0.013 nan 8.290 nan 0.000 0.543 243 T N 3.158 117.739 114.554 0.044 0.000 2.770 243 T HA 0.481 4.832 4.350 0.002 0.000 0.297 243 T C -0.571 174.280 174.700 0.252 0.000 0.997 243 T CA -0.370 61.755 62.100 0.041 0.000 0.949 243 T CB 1.172 70.011 68.868 -0.048 0.000 0.941 243 T HN -0.051 nan 8.240 nan 0.000 0.457 244 L N 5.000 126.419 121.223 0.327 0.000 2.296 244 L HA 0.631 4.972 4.340 0.002 0.000 0.286 244 L C -0.156 177.082 176.870 0.612 0.000 1.023 244 L CA -0.581 54.552 54.840 0.488 0.000 0.812 244 L CB 1.000 43.299 42.059 0.400 0.000 1.223 244 L HN 0.661 nan 8.230 nan 0.000 0.421 245 I N 1.979 122.934 120.570 0.642 0.000 2.500 245 I HA 0.181 4.352 4.170 0.002 0.000 0.286 245 I C 0.469 176.585 176.117 -0.002 0.000 1.063 245 I CA -0.421 61.046 61.300 0.278 0.000 1.062 245 I CB 2.330 40.359 38.000 0.048 0.000 1.223 245 I HN 0.685 nan 8.210 nan 0.000 0.435 246 S N 6.972 122.357 115.700 -0.525 0.000 2.579 246 S HA 0.289 4.760 4.470 0.002 0.000 0.275 246 S C -1.438 172.644 174.600 -0.864 0.000 1.345 246 S CA -0.796 56.563 58.200 -1.401 0.000 1.031 246 S CB 0.779 63.124 63.200 -1.425 0.000 0.892 246 S HN 0.502 nan 8.310 nan 0.000 0.529 247 P HA -0.100 nan 4.420 nan 0.000 0.219 247 P C 1.501 178.554 177.300 -0.412 0.000 1.146 247 P CA 0.980 63.599 63.100 -0.802 0.000 0.808 247 P CB -0.085 31.350 31.700 -0.443 0.000 0.779 248 L N -1.695 119.320 121.223 -0.348 0.000 2.093 248 L HA -0.112 4.229 4.340 0.002 0.000 0.208 248 L C 2.772 179.557 176.870 -0.142 0.000 1.085 248 L CA 1.170 55.906 54.840 -0.172 0.000 0.755 248 L CB -0.736 41.227 42.059 -0.159 0.000 0.904 248 L HN -0.067 nan 8.230 nan 0.000 0.435 249 M N -0.503 118.972 119.600 -0.208 0.000 2.132 249 M HA -0.165 4.316 4.480 0.002 0.000 0.263 249 M C 2.364 178.659 176.300 -0.008 0.000 1.065 249 M CA 1.697 56.942 55.300 -0.092 0.000 1.122 249 M CB -0.846 31.627 32.600 -0.212 0.000 1.365 249 M HN 0.246 nan 8.290 nan 0.000 0.411 250 L N -0.378 120.736 121.223 -0.182 0.000 2.042 250 L HA -0.249 4.092 4.340 0.002 0.000 0.210 250 L C 2.585 179.492 176.870 0.062 0.000 1.076 250 L CA 1.350 56.106 54.840 -0.141 0.000 0.749 250 L CB -0.812 40.988 42.059 -0.432 0.000 0.893 250 L HN 0.337 nan 8.230 nan 0.000 0.432 251 K N 0.890 121.353 120.400 0.106 0.000 2.057 251 K HA -0.240 4.081 4.320 0.002 0.000 0.207 251 K C 2.258 178.885 176.600 0.044 0.000 1.049 251 K CA 1.504 57.893 56.287 0.170 0.000 0.931 251 K CB 0.007 32.622 32.500 0.191 0.000 0.714 251 K HN 0.099 nan 8.250 nan 0.000 0.440 252 K N -0.367 120.024 120.400 -0.015 0.000 2.103 252 K HA -0.179 4.142 4.320 0.002 0.000 0.207 252 K C 1.044 177.451 176.600 -0.322 0.000 1.048 252 K CA 1.578 57.762 56.287 -0.171 0.000 0.930 252 K CB -0.061 32.312 32.500 -0.212 0.000 0.716 252 K HN 0.218 nan 8.250 nan 0.000 0.444 253 Y N -0.337 119.958 120.300 -0.008 0.000 2.468 253 Y HA 0.248 4.800 4.550 0.002 0.000 0.268 253 Y C 1.040 176.934 175.900 -0.010 0.000 1.177 253 Y CA 0.252 58.352 58.100 -0.001 0.000 1.265 253 Y CB 0.912 39.382 38.460 0.017 0.000 1.103 253 Y HN 0.314 nan 8.280 nan 0.000 0.522 254 G N 0.881 109.723 108.800 0.069 0.000 2.176 254 G HA2 -0.253 3.708 3.960 0.002 0.000 0.252 254 G HA3 -0.253 3.708 3.960 0.002 0.000 0.252 254 G C -0.208 174.707 174.900 0.025 0.000 1.024 254 G CA -0.171 44.950 45.100 0.034 0.000 0.755 254 G HN 0.152 nan 8.290 nan 0.000 0.507 255 I N 1.102 121.706 120.570 0.056 0.000 2.379 255 I HA 0.253 4.424 4.170 0.002 0.000 0.290 255 I C -1.792 174.386 176.117 0.102 0.000 1.063 255 I CA -3.029 58.286 61.300 0.025 0.000 1.351 255 I CB 0.325 38.307 38.000 -0.030 0.000 1.410 255 I HN -0.106 nan 8.210 nan 0.000 0.505 256 P HA 0.271 nan 4.420 nan 0.000 0.271 256 P C -0.785 176.633 177.300 0.196 0.000 1.216 256 P CA 0.209 63.300 63.100 -0.015 0.000 0.771 256 P CB 0.361 31.925 31.700 -0.227 0.000 0.864 257 F N -0.071 119.919 119.950 0.067 0.000 2.711 257 F HA 0.801 5.329 4.527 0.001 0.000 0.313 257 F C -1.360 174.556 175.800 0.192 0.000 1.141 257 F CA -1.048 57.055 58.000 0.172 0.000 0.941 257 F CB 1.504 40.652 39.000 0.245 0.000 1.349 257 F HN 0.089 nan 8.300 nan 0.000 0.464 258 D N 0.143 120.721 120.400 0.295 0.000 2.559 258 D HA 0.547 5.188 4.640 0.002 0.000 0.250 258 D C -1.716 174.823 176.300 0.397 0.000 1.135 258 D CA -0.540 53.553 54.000 0.155 0.000 0.955 258 D CB 2.700 43.553 40.800 0.087 0.000 1.442 258 D HN 0.771 nan 8.370 nan 0.000 0.471 259 K N -0.555 119.992 120.400 0.246 0.000 2.443 259 K HA 0.825 5.146 4.320 0.002 0.000 0.251 259 K C -1.427 175.167 176.600 -0.010 0.000 0.972 259 K CA -1.117 55.259 56.287 0.149 0.000 0.833 259 K CB 2.813 35.415 32.500 0.170 0.000 1.317 259 K HN 0.139 nan 8.250 nan 0.000 0.441 260 V N 0.427 120.277 119.914 -0.106 0.000 3.000 260 V HA 0.338 4.459 4.120 0.002 0.000 0.300 260 V C -1.681 174.283 176.094 -0.218 0.000 1.251 260 V CA -0.298 61.904 62.300 -0.164 0.000 0.972 260 V CB 2.623 34.370 31.823 -0.127 0.000 1.065 260 V HN 0.929 nan 8.190 nan 0.000 0.431 261 T N 5.631 120.009 114.554 -0.293 0.000 2.767 261 T HA 0.388 4.739 4.350 0.002 0.000 0.284 261 T C -0.512 174.088 174.700 -0.166 0.000 0.973 261 T CA -0.009 61.930 62.100 -0.268 0.000 0.996 261 T CB 1.114 69.762 68.868 -0.366 0.000 0.927 261 T HN 0.783 nan 8.240 nan 0.000 0.456 262 Q N 3.027 122.774 119.800 -0.087 0.000 2.256 262 Q HA 0.311 4.652 4.340 0.002 0.000 0.254 262 Q C -0.576 175.337 176.000 -0.145 0.000 0.916 262 Q CA -0.404 55.339 55.803 -0.100 0.000 0.932 262 Q CB 0.887 29.640 28.738 0.025 0.000 1.207 262 Q HN 0.620 nan 8.270 nan 0.000 0.426 263 E N 1.232 121.342 120.200 -0.150 0.000 2.243 263 E HA 0.576 4.927 4.350 0.002 0.000 0.260 263 E C -0.927 175.559 176.600 -0.190 0.000 0.985 263 E CA -0.890 55.420 56.400 -0.150 0.000 0.858 263 E CB 1.397 31.040 29.700 -0.095 0.000 1.210 263 E HN 0.778 nan 8.360 nan 0.000 0.411 264 A N 0.519 123.232 122.820 -0.177 0.000 2.565 264 A HA 0.377 4.698 4.320 0.002 0.000 0.237 264 A C 1.106 178.563 177.584 -0.213 0.000 1.053 264 A CA 0.978 52.876 52.037 -0.231 0.000 0.755 264 A CB -0.781 18.140 19.000 -0.131 0.000 0.980 264 A HN 0.841 nan 8.150 nan 0.000 0.506 265 G N 1.550 110.132 108.800 -0.364 0.000 2.175 265 G HA2 -0.170 3.791 3.960 0.002 0.000 0.244 265 G HA3 -0.170 3.791 3.960 0.002 0.000 0.244 265 G C -0.116 174.724 174.900 -0.101 0.000 0.982 265 G CA 0.450 45.470 45.100 -0.134 0.000 0.641 265 G HN 0.903 nan 8.290 nan 0.000 0.527 266 E N -0.810 119.201 120.200 -0.315 0.000 2.244 266 E HA 0.702 5.053 4.350 0.002 0.000 0.266 266 E C -0.888 175.575 176.600 -0.228 0.000 0.914 266 E CA -0.940 55.358 56.400 -0.170 0.000 0.794 266 E CB 1.364 30.983 29.700 -0.134 0.000 1.210 266 E HN 0.112 nan 8.360 nan 0.000 0.414 267 F N 1.272 121.269 119.950 0.078 0.000 2.450 267 F HA 0.420 4.948 4.527 0.002 0.000 0.332 267 F C 0.167 175.955 175.800 -0.019 0.000 1.093 267 F CA -0.900 57.185 58.000 0.141 0.000 1.003 267 F CB 1.085 40.268 39.000 0.305 0.000 1.151 267 F HN 0.107 nan 8.300 nan 0.000 0.474 268 M N 4.408 124.062 119.600 0.089 0.000 2.383 268 M HA 0.447 4.928 4.480 0.002 0.000 0.325 268 M C -0.909 175.345 176.300 -0.076 0.000 1.092 268 M CA -0.714 54.449 55.300 -0.229 0.000 0.961 268 M CB 1.889 33.924 32.600 -0.942 0.000 1.672 268 M HN 0.289 nan 8.290 nan 0.000 0.438 269 I N 2.586 123.105 120.570 -0.086 0.000 2.378 269 I HA 0.376 4.547 4.170 0.002 0.000 0.291 269 I C 0.537 176.482 176.117 -0.288 0.000 0.992 269 I CA -0.384 60.851 61.300 -0.109 0.000 1.154 269 I CB 1.598 39.524 38.000 -0.124 0.000 1.315 269 I HN 0.677 nan 8.210 nan 0.000 0.448 270 T N 3.287 117.653 114.554 -0.314 0.000 2.902 270 T HA 0.706 5.057 4.350 0.002 0.000 0.283 270 T C -0.510 173.912 174.700 -0.463 0.000 1.009 270 T CA -0.383 61.540 62.100 -0.295 0.000 1.051 270 T CB 1.177 69.829 68.868 -0.360 0.000 0.999 270 T HN 0.132 nan 8.240 nan 0.000 0.474 271 F N 1.643 121.493 119.950 -0.167 0.000 2.440 271 F HA 0.539 5.067 4.527 0.002 0.000 0.328 271 F C -2.133 173.349 175.800 -0.530 0.000 1.070 271 F CA -2.781 54.961 58.000 -0.430 0.000 1.011 271 F CB 0.791 39.665 39.000 -0.210 0.000 1.226 271 F HN 0.372 nan 8.300 nan 0.000 0.491 272 P HA -0.122 nan 4.420 nan 0.000 0.260 272 P C -0.477 176.675 177.300 -0.247 0.000 1.172 272 P CA 0.854 63.583 63.100 -0.619 0.000 0.760 272 P CB -0.142 30.801 31.700 -1.263 0.000 0.773 273 Y N 1.631 121.825 120.300 -0.177 0.000 4.409 273 Y HA -0.225 4.326 4.550 0.002 0.000 0.228 273 Y C 0.567 176.415 175.900 -0.086 0.000 1.108 273 Y CA 1.280 59.341 58.100 -0.065 0.000 1.955 273 Y CB -1.689 36.891 38.460 0.200 0.000 1.615 273 Y HN 0.476 nan 8.280 nan 0.000 0.665 274 G N 1.230 109.963 108.800 -0.112 0.000 2.475 274 G HA2 0.380 4.341 3.960 0.002 0.000 0.322 274 G HA3 0.380 4.341 3.960 0.002 0.000 0.322 274 G C -0.747 174.190 174.900 0.062 0.000 1.044 274 G CA -0.415 44.696 45.100 0.017 0.000 1.047 274 G HN 0.321 nan 8.290 nan 0.000 0.436 275 Y N 3.845 124.176 120.300 0.052 0.000 2.544 275 Y HA 0.185 4.737 4.550 0.002 0.000 0.330 275 Y C 1.345 177.510 175.900 0.443 0.000 1.136 275 Y CA 0.298 58.482 58.100 0.140 0.000 1.417 275 Y CB 0.504 39.017 38.460 0.088 0.000 1.229 275 Y HN 0.636 nan 8.280 nan 0.000 0.532 276 H N 1.228 120.520 119.070 0.369 0.000 2.928 276 H HA 0.936 5.493 4.556 0.002 0.000 0.371 276 H C -1.495 173.757 175.328 -0.127 0.000 1.186 276 H CA -1.409 54.794 56.048 0.257 0.000 1.134 276 H CB 1.495 31.492 29.762 0.392 0.000 1.824 276 H HN 0.640 nan 8.280 nan 0.000 0.554 277 A N 0.272 122.812 122.820 -0.465 0.000 2.593 277 A HA 0.887 5.208 4.320 0.002 0.000 0.290 277 A C -0.365 176.581 177.584 -1.064 0.000 1.126 277 A CA -0.261 51.229 52.037 -0.912 0.000 0.695 277 A CB 1.861 19.850 19.000 -1.686 0.000 1.290 277 A HN 1.370 nan 8.150 nan 0.000 0.414 278 G N -1.412 106.359 108.800 -1.715 0.000 2.356 278 G HA2 0.708 4.669 3.960 0.002 0.000 0.281 278 G HA3 0.708 4.669 3.960 0.002 0.000 0.281 278 G C -1.299 172.925 174.900 -1.126 0.000 1.246 278 G CA 0.320 44.601 45.100 -1.364 0.000 0.889 278 G HN 2.226 nan 8.290 nan 0.000 0.486 279 F N -1.424 118.009 119.950 -0.861 0.000 2.744 279 F HA 0.696 5.224 4.527 0.002 0.000 0.311 279 F C -1.428 174.195 175.800 -0.296 0.000 1.144 279 F CA -1.542 56.056 58.000 -0.670 0.000 0.938 279 F CB 0.964 39.217 39.000 -1.245 0.000 1.292 279 F HN 0.391 nan 8.300 nan 0.000 0.444 280 N N 1.096 119.788 118.700 -0.013 0.000 2.456 280 N HA 0.231 4.972 4.740 0.002 0.000 0.288 280 N C 0.301 176.082 175.510 0.451 0.000 1.059 280 N CA -0.493 52.616 53.050 0.099 0.000 0.946 280 N CB 1.209 39.713 38.487 0.027 0.000 1.150 280 N HN 0.862 nan 8.380 nan 0.000 0.479 281 H N 0.367 119.583 119.070 0.244 0.000 2.502 281 H HA 0.118 4.675 4.556 0.002 0.000 0.283 281 H C 1.113 176.696 175.328 0.426 0.000 1.015 281 H CA 0.041 56.335 56.048 0.411 0.000 1.298 281 H CB 0.797 30.695 29.762 0.227 0.000 1.411 281 H HN 0.674 nan 8.280 nan 0.000 0.556 282 G N -0.024 109.048 108.800 0.453 0.000 2.341 282 G HA2 0.135 4.096 3.960 0.002 0.000 0.299 282 G HA3 0.135 4.096 3.960 0.002 0.000 0.299 282 G C -1.718 173.401 174.900 0.365 0.000 1.274 282 G CA -0.996 44.351 45.100 0.412 0.000 0.853 282 G HN 0.077 nan 8.290 nan 0.000 0.493 283 F N 2.856 122.961 119.950 0.258 0.000 2.590 283 F HA 0.432 4.960 4.527 0.001 0.000 0.389 283 F C 0.374 176.327 175.800 0.256 0.000 1.049 283 F CA -0.188 57.987 58.000 0.292 0.000 1.199 283 F CB -0.127 39.044 39.000 0.284 0.000 1.058 283 F HN 0.802 nan 8.300 nan 0.000 0.556 284 N N 4.484 122.862 118.700 -0.537 0.000 3.020 284 N HA 0.418 5.159 4.740 0.002 0.000 0.248 284 N C -2.022 172.973 175.510 -0.858 0.000 1.480 284 N CA -0.909 51.727 53.050 -0.690 0.000 0.874 284 N CB 1.385 39.660 38.487 -0.352 0.000 1.433 284 N HN 0.637 nan 8.380 nan 0.000 0.530 285 C N 0.549 119.151 119.300 -1.164 0.000 2.516 285 C HA 0.927 5.388 4.460 0.002 0.000 0.338 285 C C -0.752 173.821 174.990 -0.694 0.000 1.132 285 C CA -0.050 58.297 59.018 -1.118 0.000 1.310 285 C CB -0.352 26.428 27.740 -1.601 0.000 1.898 285 C HN 0.952 nan 8.230 nan 0.000 0.452 286 A N 4.383 126.964 122.820 -0.399 0.000 2.337 286 A HA 0.872 5.193 4.320 0.002 0.000 0.331 286 A C -0.887 176.732 177.584 0.058 0.000 1.137 286 A CA -0.402 51.535 52.037 -0.168 0.000 0.807 286 A CB 1.170 20.088 19.000 -0.136 0.000 1.250 286 A HN 0.913 nan 8.150 nan 0.000 0.468 287 E N 0.404 120.711 120.200 0.178 0.000 2.266 287 E HA 0.623 4.974 4.350 0.002 0.000 0.268 287 E C -1.148 175.637 176.600 0.308 0.000 0.879 287 E CA -0.367 56.222 56.400 0.314 0.000 0.762 287 E CB 1.729 31.739 29.700 0.517 0.000 1.199 287 E HN 0.602 nan 8.360 nan 0.000 0.422 288 S N 1.970 117.865 115.700 0.325 0.000 2.564 288 S HA 0.690 5.161 4.470 0.002 0.000 0.274 288 S C -1.357 173.355 174.600 0.185 0.000 1.124 288 S CA -0.308 58.058 58.200 0.277 0.000 0.869 288 S CB 2.119 65.515 63.200 0.327 0.000 1.105 288 S HN 0.519 nan 8.310 nan 0.000 0.472 289 T N 1.975 116.603 114.554 0.123 0.000 2.739 289 T HA 0.489 4.840 4.350 0.002 0.000 0.303 289 T C -1.475 173.257 174.700 0.053 0.000 1.389 289 T CA -0.629 61.491 62.100 0.034 0.000 1.001 289 T CB 1.028 69.879 68.868 -0.030 0.000 1.436 289 T HN 0.719 nan 8.240 nan 0.000 0.500 290 N N 0.036 118.728 118.700 -0.013 0.000 2.476 290 N HA 0.822 5.563 4.740 0.002 0.000 0.276 290 N C -0.942 174.570 175.510 0.003 0.000 1.204 290 N CA -0.557 52.456 53.050 -0.062 0.000 0.974 290 N CB 0.986 39.378 38.487 -0.158 0.000 1.204 290 N HN 0.560 nan 8.380 nan 0.000 0.543 291 F N -2.101 117.722 119.950 -0.211 0.000 2.779 291 F HA 0.884 5.412 4.527 0.002 0.000 0.316 291 F C -1.637 173.956 175.800 -0.346 0.000 1.164 291 F CA -1.291 56.552 58.000 -0.262 0.000 0.924 291 F CB 0.816 39.692 39.000 -0.206 0.000 1.348 291 F HN 0.471 nan 8.300 nan 0.000 0.467 292 A N 0.444 123.130 122.820 -0.222 0.000 2.469 292 A HA 0.896 5.217 4.320 0.002 0.000 0.299 292 A C -0.630 176.866 177.584 -0.147 0.000 1.098 292 A CA -0.194 51.647 52.037 -0.327 0.000 0.737 292 A CB 1.446 20.134 19.000 -0.521 0.000 1.312 292 A HN 1.384 nan 8.150 nan 0.000 0.414 293 T N -1.971 112.555 114.554 -0.046 0.000 2.883 293 T HA 0.511 4.862 4.350 0.002 0.000 0.284 293 T C 0.876 175.596 174.700 0.034 0.000 1.041 293 T CA -0.623 61.453 62.100 -0.039 0.000 1.007 293 T CB 1.164 69.996 68.868 -0.060 0.000 1.220 293 T HN 0.541 nan 8.240 nan 0.000 0.552 294 R N -0.394 120.065 120.500 -0.067 0.000 2.127 294 R HA -0.017 4.324 4.340 0.002 0.000 0.238 294 R C 2.698 178.984 176.300 -0.024 0.000 1.134 294 R CA 1.401 57.414 56.100 -0.145 0.000 0.975 294 R CB -0.299 29.919 30.300 -0.137 0.000 0.865 294 R HN 0.608 nan 8.270 nan 0.000 0.447 295 R N -0.188 120.358 120.500 0.078 0.000 2.105 295 R HA -0.212 4.129 4.340 0.002 0.000 0.239 295 R C 1.892 178.330 176.300 0.231 0.000 1.135 295 R CA 1.764 57.948 56.100 0.140 0.000 0.967 295 R CB -0.334 30.066 30.300 0.168 0.000 0.861 295 R HN 0.360 nan 8.270 nan 0.000 0.442 296 W N 1.242 122.587 121.300 0.075 0.000 2.350 296 W HA -0.153 4.508 4.660 0.001 0.000 0.289 296 W C 1.370 177.888 176.519 -0.002 0.000 1.215 296 W CA 1.295 58.660 57.345 0.034 0.000 1.236 296 W CB -0.210 29.232 29.460 -0.030 0.000 1.130 296 W HN 0.061 nan 8.180 nan 0.000 0.541 297 I N 0.681 121.015 120.570 -0.394 0.000 2.145 297 I HA -0.357 3.814 4.170 0.002 0.000 0.244 297 I C 2.353 178.058 176.117 -0.686 0.000 1.075 297 I CA 2.158 63.006 61.300 -0.753 0.000 1.332 297 I CB -0.752 37.031 38.000 -0.363 0.000 1.033 297 I HN -0.017 nan 8.210 nan 0.000 0.410 298 E N 0.355 120.316 120.200 -0.397 0.000 2.150 298 E HA -0.203 4.148 4.350 0.002 0.000 0.193 298 E C 1.982 178.332 176.600 -0.418 0.000 0.985 298 E CA 1.417 57.597 56.400 -0.367 0.000 0.814 298 E CB -0.245 29.276 29.700 -0.299 0.000 0.752 298 E HN 0.474 nan 8.360 nan 0.000 0.466 299 Y N -0.512 119.525 120.300 -0.439 0.000 2.145 299 Y HA -0.069 4.482 4.550 0.002 0.000 0.286 299 Y C 2.384 178.024 175.900 -0.433 0.000 1.145 299 Y CA 1.500 59.388 58.100 -0.352 0.000 1.148 299 Y CB -0.820 37.525 38.460 -0.191 0.000 0.981 299 Y HN 0.195 nan 8.280 nan 0.000 0.507 300 G N -0.064 108.273 108.800 -0.772 0.000 2.440 300 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 300 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 300 G C 1.593 176.312 174.900 -0.302 0.000 1.154 300 G CA 1.111 45.826 45.100 -0.640 0.000 0.767 300 G HN 0.330 nan 8.290 nan 0.000 0.552 301 K N -0.092 120.105 120.400 -0.338 0.000 2.211 301 K HA -0.024 4.297 4.320 0.002 0.000 0.203 301 K C 2.422 179.016 176.600 -0.011 0.000 1.050 301 K CA 1.099 57.326 56.287 -0.100 0.000 0.945 301 K CB -0.017 32.381 32.500 -0.170 0.000 0.732 301 K HN 0.355 nan 8.250 nan 0.000 0.451 302 Q N -0.168 119.573 119.800 -0.099 0.000 2.282 302 Q HA 0.217 4.558 4.340 0.002 0.000 0.206 302 Q C -0.214 175.759 176.000 -0.045 0.000 0.878 302 Q CA -0.380 55.375 55.803 -0.080 0.000 0.944 302 Q CB 0.988 29.625 28.738 -0.169 0.000 1.100 302 Q HN 0.172 nan 8.270 nan 0.000 0.509 303 A N 1.200 124.017 122.820 -0.006 0.000 2.546 303 A HA 0.174 4.495 4.320 0.002 0.000 0.243 303 A C 0.159 177.782 177.584 0.064 0.000 1.063 303 A CA -0.001 52.069 52.037 0.055 0.000 0.757 303 A CB 0.264 19.331 19.000 0.111 0.000 0.991 303 A HN 0.090 nan 8.150 nan 0.000 0.503 304 V N 5.204 125.164 119.914 0.076 0.000 2.408 304 V HA 0.223 4.344 4.120 0.002 0.000 0.267 304 V C 0.360 176.513 176.094 0.098 0.000 1.047 304 V CA 0.034 62.383 62.300 0.082 0.000 0.937 304 V CB 0.309 32.182 31.823 0.084 0.000 0.999 304 V HN 0.693 nan 8.190 nan 0.000 0.472 305 L N 3.967 125.246 121.223 0.094 0.000 2.360 305 L HA 0.462 4.803 4.340 0.002 0.000 0.271 305 L C 0.616 177.546 176.870 0.099 0.000 1.057 305 L CA -0.512 54.388 54.840 0.100 0.000 0.803 305 L CB 1.414 43.534 42.059 0.103 0.000 1.207 305 L HN 0.700 nan 8.230 nan 0.000 0.445 306 C N 1.579 120.943 119.300 0.106 0.000 2.523 306 C HA 0.025 4.486 4.460 0.002 0.000 0.406 306 C C 1.673 176.744 174.990 0.135 0.000 1.449 306 C CA 0.173 59.270 59.018 0.132 0.000 1.588 306 C CB -0.514 27.334 27.740 0.179 0.000 2.514 306 C HN 0.940 nan 8.230 nan 0.000 0.606 307 S N 2.759 118.542 115.700 0.139 0.000 2.539 307 S HA 0.026 4.497 4.470 0.002 0.000 0.221 307 S C 1.051 175.719 174.600 0.113 0.000 0.987 307 S CA 0.384 58.652 58.200 0.113 0.000 0.929 307 S CB -0.529 62.729 63.200 0.097 0.000 0.832 307 S HN 1.142 nan 8.310 nan 0.000 0.492 308 C N 0.365 119.753 119.300 0.147 0.000 3.230 308 C HA 0.541 5.002 4.460 0.002 0.000 0.300 308 C C 0.765 175.806 174.990 0.086 0.000 1.292 308 C CA -0.819 58.270 59.018 0.119 0.000 1.707 308 C CB -0.935 26.893 27.740 0.147 0.000 2.181 308 C HN 0.338 nan 8.230 nan 0.000 0.655 309 R N 1.481 122.041 120.500 0.100 0.000 2.664 309 R HA 0.661 5.002 4.340 0.002 0.000 0.286 309 R C -0.097 176.244 176.300 0.068 0.000 0.967 309 R CA 0.117 56.257 56.100 0.065 0.000 0.933 309 R CB 1.234 31.571 30.300 0.062 0.000 1.146 309 R HN 0.393 nan 8.270 nan 0.000 0.468 310 K N 0.549 120.980 120.400 0.052 0.000 2.174 310 K HA 0.437 4.758 4.320 0.002 0.000 0.275 310 K C 0.626 177.259 176.600 0.055 0.000 1.015 310 K CA 0.306 56.624 56.287 0.052 0.000 0.933 310 K CB 0.004 32.529 32.500 0.041 0.000 1.025 310 K HN 0.901 nan 8.250 nan 0.000 0.463 311 D N 0.429 120.864 120.400 0.058 0.000 3.090 311 D HA -0.135 4.506 4.640 0.002 0.000 0.215 311 D C 0.511 176.853 176.300 0.069 0.000 1.140 311 D CA 1.158 55.194 54.000 0.060 0.000 0.937 311 D CB -2.022 38.808 40.800 0.051 0.000 1.108 311 D HN 0.621 nan 8.370 nan 0.000 0.420 312 M N -0.160 119.488 119.600 0.081 0.000 2.207 312 M HA 0.420 4.901 4.480 0.002 0.000 0.311 312 M C 1.117 177.470 176.300 0.089 0.000 1.127 312 M CA -0.266 55.090 55.300 0.093 0.000 1.181 312 M CB 1.134 33.800 32.600 0.111 0.000 1.409 312 M HN 0.257 nan 8.290 nan 0.000 0.461 313 V N 2.613 122.582 119.914 0.091 0.000 2.479 313 V HA 0.119 4.240 4.120 0.002 0.000 0.281 313 V C 0.340 176.498 176.094 0.106 0.000 1.031 313 V CA 0.059 62.413 62.300 0.089 0.000 1.038 313 V CB 0.208 32.077 31.823 0.077 0.000 0.981 313 V HN 0.679 nan 8.190 nan 0.000 0.478 314 K N 6.069 126.536 120.400 0.111 0.000 2.613 314 K HA 0.537 4.858 4.320 0.002 0.000 0.248 314 K C -1.198 175.492 176.600 0.150 0.000 0.959 314 K CA -0.586 55.779 56.287 0.130 0.000 0.855 314 K CB 1.243 33.812 32.500 0.115 0.000 1.143 314 K HN 0.604 nan 8.250 nan 0.000 0.437 315 I N 2.640 123.324 120.570 0.191 0.000 2.353 315 I HA 0.091 4.262 4.170 0.002 0.000 0.293 315 I C 0.452 176.728 176.117 0.265 0.000 0.992 315 I CA -0.607 60.837 61.300 0.240 0.000 1.268 315 I CB 1.806 39.991 38.000 0.307 0.000 1.387 315 I HN 0.564 nan 8.210 nan 0.000 0.478 316 S N 6.503 122.360 115.700 0.262 0.000 2.498 316 S HA 0.116 4.587 4.470 0.002 0.000 0.281 316 S C 1.142 175.967 174.600 0.374 0.000 1.265 316 S CA -0.540 57.831 58.200 0.284 0.000 1.071 316 S CB 0.452 63.793 63.200 0.234 0.000 0.894 316 S HN 0.503 nan 8.310 nan 0.000 0.491 317 M N 3.689 123.515 119.600 0.376 0.000 2.558 317 M HA 0.039 4.520 4.480 0.002 0.000 0.255 317 M C 1.412 177.857 176.300 0.242 0.000 1.113 317 M CA 0.520 56.003 55.300 0.305 0.000 1.097 317 M CB -1.585 31.046 32.600 0.052 0.000 1.426 317 M HN 0.684 nan 8.290 nan 0.000 0.488 318 D N 0.645 121.285 120.400 0.400 0.000 2.160 318 D HA -0.192 4.449 4.640 0.002 0.000 0.189 318 D C 2.019 178.453 176.300 0.224 0.000 1.003 318 D CA 1.583 55.859 54.000 0.460 0.000 0.846 318 D CB 0.145 41.220 40.800 0.458 0.000 0.949 318 D HN 0.105 nan 8.370 nan 0.000 0.446 319 V N -0.670 119.310 119.914 0.111 0.000 2.469 319 V HA -0.239 3.882 4.120 0.002 0.000 0.251 319 V C 1.762 177.777 176.094 -0.133 0.000 1.064 319 V CA 1.661 63.908 62.300 -0.087 0.000 1.066 319 V CB -0.485 31.217 31.823 -0.202 0.000 0.667 319 V HN 0.254 nan 8.190 nan 0.000 0.461 320 F N -0.751 119.269 119.950 0.116 0.000 2.163 320 F HA -0.059 4.469 4.527 0.002 0.000 0.297 320 F C 2.255 178.127 175.800 0.120 0.000 1.094 320 F CA 1.782 59.904 58.000 0.203 0.000 1.290 320 F CB -0.604 38.468 39.000 0.119 0.000 1.017 320 F HN 0.019 nan 8.300 nan 0.000 0.483 321 V N 0.085 120.040 119.914 0.068 0.000 2.270 321 V HA -0.257 3.864 4.120 0.002 0.000 0.245 321 V C 2.419 178.546 176.094 0.055 0.000 1.043 321 V CA 1.686 63.961 62.300 -0.042 0.000 1.014 321 V CB -0.708 30.871 31.823 -0.406 0.000 0.645 321 V HN 0.210 nan 8.190 nan 0.000 0.447 322 R N 0.070 120.536 120.500 -0.056 0.000 2.113 322 R HA -0.292 4.049 4.340 0.002 0.000 0.244 322 R C 2.468 178.637 176.300 -0.218 0.000 1.142 322 R CA 2.459 58.365 56.100 -0.323 0.000 0.953 322 R CB -0.338 29.698 30.300 -0.440 0.000 0.860 322 R HN 0.506 nan 8.270 nan 0.000 0.438 323 K N -0.649 119.622 120.400 -0.215 0.000 2.031 323 K HA -0.084 4.237 4.320 0.002 0.000 0.205 323 K C 1.455 177.760 176.600 -0.492 0.000 1.049 323 K CA 1.442 57.474 56.287 -0.426 0.000 0.939 323 K CB 0.085 32.181 32.500 -0.674 0.000 0.717 323 K HN 0.060 nan 8.250 nan 0.000 0.438 324 F N -0.013 119.931 119.950 -0.011 0.000 2.717 324 F HA 0.231 4.760 4.527 0.002 0.000 0.297 324 F C 0.587 176.382 175.800 -0.008 0.000 1.113 324 F CA -0.226 57.779 58.000 0.008 0.000 1.319 324 F CB 0.693 39.722 39.000 0.049 0.000 1.097 324 F HN -0.094 nan 8.300 nan 0.000 0.595 325 Q N 1.307 121.188 119.800 0.135 0.000 2.318 325 Q HA 0.172 4.513 4.340 0.002 0.000 0.371 325 Q C -1.982 174.063 176.000 0.075 0.000 0.896 325 Q CA -1.375 54.474 55.803 0.076 0.000 1.134 325 Q CB 0.625 29.380 28.738 0.028 0.000 1.329 325 Q HN 0.103 nan 8.270 nan 0.000 0.413 326 P HA -0.233 nan 4.420 nan 0.000 0.219 326 P C 1.049 178.406 177.300 0.093 0.000 1.146 326 P CA 1.397 64.521 63.100 0.040 0.000 0.808 326 P CB 0.353 32.037 31.700 -0.027 0.000 0.779 327 E N 1.044 121.285 120.200 0.070 0.000 2.285 327 E HA -0.130 4.221 4.350 0.002 0.000 0.194 327 E C 1.681 178.335 176.600 0.089 0.000 0.997 327 E CA 0.731 57.172 56.400 0.068 0.000 0.845 327 E CB -0.640 29.084 29.700 0.041 0.000 0.782 327 E HN 0.311 nan 8.360 nan 0.000 0.491 328 R N -0.663 119.899 120.500 0.104 0.000 2.300 328 R HA 0.072 4.413 4.340 0.002 0.000 0.199 328 R C 1.730 178.147 176.300 0.195 0.000 0.920 328 R CA 0.254 56.423 56.100 0.115 0.000 1.046 328 R CB -0.319 30.021 30.300 0.068 0.000 0.984 328 R HN 0.120 nan 8.270 nan 0.000 0.493 329 Y N 2.522 122.890 120.300 0.113 0.000 2.145 329 Y HA -0.240 4.311 4.550 0.002 0.000 0.286 329 Y C 2.347 178.390 175.900 0.238 0.000 1.145 329 Y CA 1.617 59.836 58.100 0.198 0.000 1.148 329 Y CB 0.017 38.557 38.460 0.134 0.000 0.981 329 Y HN -0.171 nan 8.280 nan 0.000 0.507 330 K N -0.481 119.997 120.400 0.130 0.000 2.097 330 K HA -0.180 4.141 4.320 0.002 0.000 0.205 330 K C 2.048 178.636 176.600 -0.021 0.000 1.050 330 K CA 1.334 57.633 56.287 0.020 0.000 0.938 330 K CB -0.373 32.175 32.500 0.080 0.000 0.718 330 K HN 0.346 nan 8.250 nan 0.000 0.442 331 L N 0.101 121.349 121.223 0.041 0.000 2.005 331 L HA -0.132 4.209 4.340 0.002 0.000 0.207 331 L C 2.022 178.914 176.870 0.038 0.000 1.072 331 L CA 1.750 56.611 54.840 0.035 0.000 0.744 331 L CB -0.659 41.437 42.059 0.061 0.000 0.895 331 L HN 0.381 nan 8.230 nan 0.000 0.433 332 W N 0.542 121.773 121.300 -0.116 0.000 2.317 332 W HA -0.308 4.353 4.660 0.002 0.000 0.318 332 W C 2.724 179.132 176.519 -0.185 0.000 1.227 332 W CA 2.651 59.914 57.345 -0.137 0.000 1.269 332 W CB -0.562 28.825 29.460 -0.121 0.000 1.155 332 W HN -0.166 nan 8.180 nan 0.000 0.484 333 K N 0.128 120.275 120.400 -0.420 0.000 2.152 333 K HA -0.104 4.217 4.320 0.002 0.000 0.206 333 K C 2.061 178.416 176.600 -0.409 0.000 1.048 333 K CA 1.332 57.250 56.287 -0.615 0.000 0.933 333 K CB -1.292 30.896 32.500 -0.520 0.000 0.721 333 K HN 0.413 nan 8.250 nan 0.000 0.447 334 A N -0.888 121.778 122.820 -0.257 0.000 2.168 334 A HA 0.302 4.623 4.320 0.002 0.000 0.215 334 A C 1.777 179.253 177.584 -0.180 0.000 1.152 334 A CA 1.220 53.152 52.037 -0.174 0.000 0.716 334 A CB -0.586 18.353 19.000 -0.102 0.000 0.794 334 A HN 0.857 nan 8.150 nan 0.000 0.465 335 G N -2.960 105.696 108.800 -0.239 0.000 2.136 335 G HA2 -0.056 3.905 3.960 0.002 0.000 0.242 335 G HA3 -0.056 3.905 3.960 0.002 0.000 0.242 335 G C 0.681 175.521 174.900 -0.100 0.000 0.989 335 G CA 1.111 46.096 45.100 -0.193 0.000 0.682 335 G HN 1.389 nan 8.290 nan 0.000 0.522 336 K N -0.141 120.218 120.400 -0.069 0.000 2.399 336 K HA 0.475 4.796 4.320 0.002 0.000 0.204 336 K C 0.531 177.134 176.600 0.005 0.000 1.023 336 K CA 0.677 56.947 56.287 -0.029 0.000 1.127 336 K CB 0.254 32.738 32.500 -0.027 0.000 0.856 336 K HN 0.390 nan 8.250 nan 0.000 0.514 337 D N 1.269 121.694 120.400 0.042 0.000 2.359 337 D HA 0.080 4.721 4.640 0.002 0.000 0.250 337 D C -0.304 176.017 176.300 0.035 0.000 1.264 337 D CA -0.241 53.805 54.000 0.077 0.000 0.911 337 D CB 0.464 41.381 40.800 0.196 0.000 1.056 337 D HN 0.168 nan 8.370 nan 0.000 0.499 338 N N 1.964 120.667 118.700 0.005 0.000 2.314 338 N HA -0.012 4.729 4.740 0.002 0.000 0.200 338 N C -0.245 175.242 175.510 -0.038 0.000 1.135 338 N CA 0.060 53.099 53.050 -0.017 0.000 0.835 338 N CB 0.310 38.786 38.487 -0.019 0.000 0.989 338 N HN 0.328 nan 8.380 nan 0.000 0.478 339 T N 0.953 115.481 114.554 -0.043 0.000 2.849 339 T HA 0.002 4.353 4.350 0.002 0.000 0.289 339 T C 0.516 175.149 174.700 -0.111 0.000 1.010 339 T CA 0.327 62.381 62.100 -0.076 0.000 1.161 339 T CB 0.854 69.668 68.868 -0.090 0.000 0.989 339 T HN -0.187 nan 8.240 nan 0.000 0.523 340 V N 5.685 125.528 119.914 -0.118 0.000 2.439 340 V HA 0.324 4.445 4.120 0.002 0.000 0.282 340 V C 0.613 176.579 176.094 -0.214 0.000 1.039 340 V CA -0.766 61.443 62.300 -0.151 0.000 0.913 340 V CB 1.245 33.001 31.823 -0.112 0.000 0.983 340 V HN 0.745 nan 8.190 nan 0.000 0.460 341 I N 3.997 124.373 120.570 -0.323 0.000 2.452 341 I HA 0.155 4.326 4.170 0.002 0.000 0.287 341 I C 0.164 176.009 176.117 -0.453 0.000 1.079 341 I CA 0.088 61.111 61.300 -0.462 0.000 1.387 341 I CB 0.693 38.237 38.000 -0.761 0.000 1.404 341 I HN 0.584 nan 8.210 nan 0.000 0.522 342 D N 6.235 126.454 120.400 -0.301 0.000 2.396 342 D HA 0.093 4.734 4.640 0.002 0.000 0.225 342 D C 1.082 177.305 176.300 -0.128 0.000 1.121 342 D CA -0.146 53.740 54.000 -0.191 0.000 0.853 342 D CB 0.585 41.338 40.800 -0.078 0.000 1.043 342 D HN 0.394 nan 8.370 nan 0.000 0.500 343 H N 1.981 121.092 119.070 0.068 0.000 2.545 343 H HA -0.069 4.488 4.556 0.002 0.000 0.282 343 H C 1.671 177.101 175.328 0.170 0.000 1.020 343 H CA 1.506 57.656 56.048 0.169 0.000 1.243 343 H CB 0.001 29.857 29.762 0.156 0.000 1.377 343 H HN 0.501 nan 8.280 nan 0.000 0.581 344 T N -1.577 113.095 114.554 0.197 0.000 3.054 344 T HA 0.078 4.429 4.350 0.002 0.000 0.259 344 T C 1.109 175.970 174.700 0.268 0.000 1.092 344 T CA -0.117 62.078 62.100 0.157 0.000 1.121 344 T CB -0.232 68.678 68.868 0.071 0.000 0.912 344 T HN 0.019 nan 8.240 nan 0.000 0.489 345 L N 3.723 125.057 121.223 0.185 0.000 2.410 345 L HA 0.321 4.662 4.340 0.002 0.000 0.273 345 L C -1.893 175.000 176.870 0.039 0.000 1.152 345 L CA -2.175 52.735 54.840 0.118 0.000 0.855 345 L CB 0.317 42.404 42.059 0.046 0.000 1.129 345 L HN 0.118 nan 8.230 nan 0.000 0.463 346 P HA -0.002 nan 4.420 nan 0.000 0.273 346 P C -0.174 177.052 177.300 -0.123 0.000 1.250 346 P CA -0.416 62.519 63.100 -0.275 0.000 0.793 346 P CB 0.540 32.167 31.700 -0.121 0.000 1.011 347 T N 1.684 116.172 114.554 -0.111 0.000 2.930 347 T HA 0.121 4.472 4.350 0.002 0.000 0.306 347 T C -1.217 173.478 174.700 -0.009 0.000 1.045 347 T CA -1.530 60.558 62.100 -0.020 0.000 1.134 347 T CB -0.290 68.588 68.868 0.016 0.000 0.961 347 T HN 0.281 nan 8.240 nan 0.000 0.545 348 P HA -0.142 nan 4.420 nan 0.000 0.218 348 P C 0.881 178.183 177.300 0.004 0.000 1.150 348 P CA 1.320 64.423 63.100 0.005 0.000 0.841 348 P CB 0.158 31.865 31.700 0.011 0.000 0.784 349 E N -0.248 119.955 120.200 0.004 0.000 2.333 349 E HA -0.053 4.298 4.350 0.002 0.000 0.198 349 E C 2.052 178.671 176.600 0.030 0.000 1.007 349 E CA 1.070 57.471 56.400 0.002 0.000 0.845 349 E CB -0.826 28.871 29.700 -0.005 0.000 0.766 349 E HN 0.247 nan 8.360 nan 0.000 0.507 350 A N 0.906 123.768 122.820 0.071 0.000 2.209 350 A HA 0.102 4.423 4.320 0.002 0.000 0.212 350 A C 2.253 179.900 177.584 0.106 0.000 1.158 350 A CA 0.984 53.129 52.037 0.180 0.000 0.742 350 A CB -0.486 18.581 19.000 0.112 0.000 0.790 350 A HN 0.281 nan 8.150 nan 0.000 0.472 351 A N 1.195 124.024 122.820 0.015 0.000 1.986 351 A HA -0.235 4.086 4.320 0.002 0.000 0.220 351 A C 1.893 179.440 177.584 -0.062 0.000 1.171 351 A CA 1.792 53.822 52.037 -0.012 0.000 0.640 351 A CB -0.550 18.437 19.000 -0.022 0.000 0.811 351 A HN 0.833 nan 8.150 nan 0.000 0.451 352 E N -1.826 118.262 120.200 -0.186 0.000 2.358 352 E HA -0.057 4.294 4.350 0.002 0.000 0.195 352 E C 0.953 177.335 176.600 -0.363 0.000 1.010 352 E CA 0.744 56.949 56.400 -0.326 0.000 0.856 352 E CB -0.321 29.080 29.700 -0.499 0.000 0.795 352 E HN 0.577 nan 8.360 nan 0.000 0.504 353 F N 0.944 120.918 119.950 0.040 0.000 2.727 353 F HA 0.344 4.872 4.527 0.002 0.000 0.302 353 F C 0.659 176.490 175.800 0.052 0.000 1.097 353 F CA -0.088 57.955 58.000 0.072 0.000 1.330 353 F CB 0.265 39.340 39.000 0.126 0.000 1.084 353 F HN -0.093 nan 8.300 nan 0.000 0.578 354 L N -0.562 120.750 121.223 0.149 0.000 2.298 354 L HA 0.812 5.153 4.340 0.002 0.000 0.268 354 L C 0.476 177.380 176.870 0.057 0.000 1.010 354 L CA -0.750 54.149 54.840 0.098 0.000 0.812 354 L CB 0.786 42.891 42.059 0.077 0.000 1.331 354 L HN -0.030 nan 8.230 nan 0.000 0.450 355 K N 0.000 120.428 120.400 0.046 0.000 2.780 355 K HA 0.000 4.321 4.320 0.002 0.000 0.191 355 K CA 0.000 56.306 56.287 0.033 0.000 0.838 355 K CB 0.000 32.511 32.500 0.019 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543