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 1pg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKHIISAYNF SRDELEDIFA LTDKYSKNLN DTRKILSGKT ISIAFFEPST DATA SEQUENCE RTYLSFQKAI INLGGDVIGF SGEXXXXXXX GENLADTIRM LNNYSDGIVM DATA SEQUENCE RHKYDGASRF ASEISDIPVI NAGDGKHEHP TQAVIDIYTI NKHFNTIDGL DATA SEQUENCE VFALLGDLKY ARTVNSLLRI LTRFRPKLVY LISPQLLRAR KEILDELNYP DATA SEQUENCE VKEVENPFEV INEVDVLYVT RIQKERFVDE MEYEKIKGSY IVSLDLANKM DATA SEQUENCE KKDSIILHPL PRVNEIDRKV DKTTKAKYFE QASYGVPVRM SILTKIYGE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.773 176.870 -0.162 0.000 1.165 1 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 2 K N -0.040 120.234 120.400 -0.211 0.000 2.813 2 K HA 0.326 4.646 4.320 -0.000 0.000 0.255 2 K C -0.388 176.006 176.600 -0.343 0.000 2.037 2 K CA -0.574 55.508 56.287 -0.343 0.000 1.111 2 K CB 0.552 32.796 32.500 -0.426 0.000 2.355 2 K HN 0.675 nan 8.250 nan 0.000 0.363 3 H N 1.446 120.463 119.070 -0.089 0.000 2.683 3 H HA 0.205 4.761 4.556 -0.000 0.000 0.339 3 H C -0.483 174.792 175.328 -0.088 0.000 1.081 3 H CA -0.237 55.770 56.048 -0.068 0.000 1.432 3 H CB 0.805 30.535 29.762 -0.053 0.000 1.462 3 H HN 0.150 nan 8.280 nan 0.000 0.557 4 I N 5.709 126.320 120.570 0.068 0.000 2.460 4 I HA 0.036 4.206 4.170 -0.000 0.000 0.277 4 I C 0.946 177.095 176.117 0.053 0.000 1.057 4 I CA 0.092 61.385 61.300 -0.012 0.000 1.179 4 I CB 0.096 38.137 38.000 0.068 0.000 1.329 4 I HN 0.741 nan 8.210 nan 0.000 0.478 5 I N 0.407 121.000 120.570 0.038 0.000 3.883 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.305 5 I C 0.673 176.844 176.117 0.090 0.000 1.247 5 I CA 0.264 61.609 61.300 0.075 0.000 1.350 5 I CB 0.986 39.025 38.000 0.066 0.000 1.194 5 I HN 0.342 nan 8.210 nan 0.000 0.441 6 S N 0.340 116.079 115.700 0.064 0.000 2.570 6 S HA 0.723 5.193 4.470 -0.000 0.000 0.286 6 S C 0.821 175.449 174.600 0.046 0.000 1.099 6 S CA 0.006 58.239 58.200 0.056 0.000 0.913 6 S CB 1.988 65.265 63.200 0.129 0.000 1.085 6 S HN 0.322 nan 8.310 nan 0.000 0.480 7 A N 2.364 125.193 122.820 0.016 0.000 2.070 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 7 A C 1.236 178.878 177.584 0.095 0.000 1.159 7 A CA 1.441 53.542 52.037 0.107 0.000 0.656 7 A CB -0.875 18.097 19.000 -0.047 0.000 0.800 7 A HN 0.862 nan 8.150 nan 0.000 0.453 8 Y N 0.736 121.095 120.300 0.097 0.000 2.497 8 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 8 Y C 2.065 177.961 175.900 -0.006 0.000 1.137 8 Y CA 0.728 58.862 58.100 0.057 0.000 1.285 8 Y CB -0.470 38.012 38.460 0.036 0.000 0.991 8 Y HN 0.344 nan 8.280 nan 0.000 0.556 9 N N -0.131 118.585 118.700 0.027 0.000 2.364 9 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 9 N C -0.298 175.052 175.510 -0.268 0.000 1.022 9 N CA 0.798 53.743 53.050 -0.175 0.000 0.883 9 N CB -0.404 37.871 38.487 -0.353 0.000 0.965 9 N HN 0.133 nan 8.380 nan 0.000 0.438 10 F N 0.815 120.807 119.950 0.070 0.000 2.404 10 F HA 0.218 4.745 4.527 -0.000 0.000 0.345 10 F C 1.237 177.047 175.800 0.016 0.000 1.110 10 F CA -1.149 56.872 58.000 0.035 0.000 1.130 10 F CB 0.799 39.821 39.000 0.037 0.000 1.129 10 F HN -0.203 nan 8.300 nan 0.000 0.500 11 S N 3.318 119.111 115.700 0.155 0.000 2.669 11 S HA 0.365 4.835 4.470 -0.000 0.000 0.270 11 S C 1.367 175.950 174.600 -0.027 0.000 1.225 11 S CA -0.814 57.414 58.200 0.048 0.000 0.991 11 S CB 1.347 64.553 63.200 0.010 0.000 0.987 11 S HN 0.787 nan 8.310 nan 0.000 0.552 12 R N 0.308 120.722 120.500 -0.142 0.000 2.091 12 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 12 R C 0.956 177.158 176.300 -0.164 0.000 1.136 12 R CA 2.131 58.061 56.100 -0.283 0.000 0.959 12 R CB -0.733 29.337 30.300 -0.383 0.000 0.856 12 R HN 0.767 nan 8.270 nan 0.000 0.437 13 D N 0.222 120.563 120.400 -0.097 0.000 2.149 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 13 D C 1.690 177.953 176.300 -0.062 0.000 0.990 13 D CA 1.380 55.342 54.000 -0.064 0.000 0.839 13 D CB -0.066 40.711 40.800 -0.038 0.000 0.948 13 D HN 0.426 nan 8.370 nan 0.000 0.460 14 E N -0.216 119.966 120.200 -0.031 0.000 2.107 14 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 14 E C 2.249 178.793 176.600 -0.092 0.000 0.982 14 E CA 0.261 56.662 56.400 0.002 0.000 0.809 14 E CB 0.003 29.775 29.700 0.120 0.000 0.756 14 E HN 0.249 nan 8.360 nan 0.000 0.459 15 L N 1.170 122.288 121.223 -0.176 0.000 2.083 15 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 15 L C 2.361 178.736 176.870 -0.826 0.000 1.083 15 L CA 0.904 55.460 54.840 -0.473 0.000 0.752 15 L CB -0.301 41.556 42.059 -0.338 0.000 0.899 15 L HN 0.083 nan 8.230 nan 0.000 0.433 16 E N -0.190 119.742 120.200 -0.447 0.000 2.150 16 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 16 E C 1.728 178.238 176.600 -0.150 0.000 0.985 16 E CA 0.857 57.093 56.400 -0.273 0.000 0.814 16 E CB -0.165 29.509 29.700 -0.043 0.000 0.752 16 E HN 0.479 nan 8.360 nan 0.000 0.466 17 D N 0.526 120.844 120.400 -0.137 0.000 2.117 17 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 17 D C 2.097 178.366 176.300 -0.053 0.000 0.982 17 D CA 0.592 54.553 54.000 -0.065 0.000 0.828 17 D CB 0.064 40.836 40.800 -0.047 0.000 0.967 17 D HN 0.157 nan 8.370 nan 0.000 0.464 18 I N 0.336 120.842 120.570 -0.106 0.000 2.286 18 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 18 I C 2.240 178.405 176.117 0.080 0.000 1.115 18 I CA 0.773 62.047 61.300 -0.043 0.000 1.392 18 I CB -0.219 37.724 38.000 -0.094 0.000 1.065 18 I HN -0.002 nan 8.210 nan 0.000 0.418 19 F N 0.387 120.372 119.950 0.058 0.000 2.102 19 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 19 F C 2.666 178.525 175.800 0.098 0.000 1.105 19 F CA 0.539 58.640 58.000 0.168 0.000 1.239 19 F CB -0.466 38.660 39.000 0.209 0.000 0.991 19 F HN 0.061 nan 8.300 nan 0.000 0.474 20 A N 0.515 123.460 122.820 0.210 0.000 1.933 20 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 20 A C 2.116 179.687 177.584 -0.021 0.000 1.175 20 A CA 1.264 53.353 52.037 0.086 0.000 0.628 20 A CB -0.988 18.035 19.000 0.038 0.000 0.814 20 A HN 0.390 nan 8.150 nan 0.000 0.444 21 L N -0.863 120.313 121.223 -0.078 0.000 2.156 21 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 21 L C 2.723 179.425 176.870 -0.280 0.000 1.095 21 L CA 1.560 56.233 54.840 -0.277 0.000 0.770 21 L CB -0.659 41.253 42.059 -0.244 0.000 0.914 21 L HN 0.326 nan 8.230 nan 0.000 0.439 22 T N -0.962 113.527 114.554 -0.109 0.000 2.746 22 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 22 T C 1.397 176.058 174.700 -0.065 0.000 1.039 22 T CA 1.427 63.437 62.100 -0.150 0.000 1.142 22 T CB -0.260 68.263 68.868 -0.575 0.000 0.866 22 T HN 0.303 nan 8.240 nan 0.000 0.444 23 D N 1.079 121.498 120.400 0.032 0.000 2.116 23 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 23 D C 2.057 178.369 176.300 0.020 0.000 0.998 23 D CA 1.268 55.309 54.000 0.068 0.000 0.836 23 D CB -0.279 40.563 40.800 0.070 0.000 0.951 23 D HN 0.426 nan 8.370 nan 0.000 0.449 24 K N -0.352 120.011 120.400 -0.062 0.000 2.025 24 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 24 K C 2.280 178.889 176.600 0.015 0.000 1.049 24 K CA 1.020 57.257 56.287 -0.083 0.000 0.933 24 K CB -0.260 32.111 32.500 -0.215 0.000 0.714 24 K HN 0.268 nan 8.250 nan 0.000 0.438 25 Y N 0.349 120.657 120.300 0.013 0.000 2.314 25 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 25 Y C 2.722 178.634 175.900 0.021 0.000 1.129 25 Y CA 0.305 58.411 58.100 0.010 0.000 1.201 25 Y CB 0.110 38.568 38.460 -0.005 0.000 0.999 25 Y HN 0.146 nan 8.280 nan 0.000 0.541 26 S N 0.402 116.215 115.700 0.189 0.000 2.372 26 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 26 S C 0.996 175.671 174.600 0.125 0.000 1.044 26 S CA 1.309 59.602 58.200 0.154 0.000 1.050 26 S CB -0.339 62.952 63.200 0.151 0.000 0.901 26 S HN 0.257 nan 8.310 nan 0.000 0.447 27 K N 2.487 122.951 120.400 0.105 0.000 2.449 27 K HA 0.106 4.426 4.320 -0.000 0.000 0.237 27 K C -0.112 176.535 176.600 0.079 0.000 1.265 27 K CA -0.161 56.173 56.287 0.079 0.000 1.193 27 K CB -0.454 32.081 32.500 0.058 0.000 1.515 27 K HN 0.208 nan 8.250 nan 0.000 0.259 28 N N 2.099 120.846 118.700 0.078 0.000 3.058 28 N HA -0.048 4.692 4.740 -0.000 0.000 0.317 28 N C -0.584 174.964 175.510 0.063 0.000 1.266 28 N CA -0.140 52.956 53.050 0.077 0.000 1.145 28 N CB -0.195 38.327 38.487 0.058 0.000 1.426 28 N HN 0.230 nan 8.380 nan 0.000 0.561 29 L N 0.330 121.597 121.223 0.072 0.000 2.479 29 L HA 0.025 4.365 4.340 -0.000 0.000 0.270 29 L C 1.591 178.490 176.870 0.049 0.000 1.236 29 L CA 0.229 55.102 54.840 0.056 0.000 0.823 29 L CB 0.280 42.373 42.059 0.057 0.000 1.098 29 L HN 0.447 nan 8.230 nan 0.000 0.500 30 N N -1.094 117.628 118.700 0.036 0.000 2.322 30 N HA -0.040 4.700 4.740 -0.000 0.000 0.194 30 N C -0.029 175.497 175.510 0.028 0.000 1.126 30 N CA 0.241 53.306 53.050 0.026 0.000 0.845 30 N CB -0.010 38.488 38.487 0.019 0.000 0.976 30 N HN 0.758 nan 8.380 nan 0.000 0.475 31 D N -0.179 120.245 120.400 0.040 0.000 2.501 31 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 31 D C 0.164 176.501 176.300 0.061 0.000 1.198 31 D CA -0.398 53.627 54.000 0.042 0.000 0.830 31 D CB -0.363 40.461 40.800 0.039 0.000 1.014 31 D HN 0.171 nan 8.370 nan 0.000 0.496 32 T N -0.621 113.975 114.554 0.069 0.000 2.888 32 T HA 0.059 4.409 4.350 -0.000 0.000 0.301 32 T C 0.330 175.074 174.700 0.072 0.000 1.001 32 T CA -0.649 61.514 62.100 0.105 0.000 1.147 32 T CB 0.705 69.631 68.868 0.097 0.000 0.931 32 T HN 0.136 nan 8.240 nan 0.000 0.541 33 R N 3.117 123.683 120.500 0.110 0.000 2.449 33 R HA 0.089 4.429 4.340 -0.000 0.000 0.296 33 R C 0.127 176.460 176.300 0.054 0.000 1.047 33 R CA -0.402 55.747 56.100 0.082 0.000 1.018 33 R CB 0.265 30.628 30.300 0.106 0.000 0.962 33 R HN 0.521 nan 8.270 nan 0.000 0.428 34 K N 6.722 127.138 120.400 0.027 0.000 2.518 34 K HA 0.039 4.359 4.320 -0.000 0.000 0.244 34 K C 1.064 177.667 176.600 0.005 0.000 1.232 34 K CA -0.035 56.253 56.287 0.002 0.000 1.189 34 K CB -0.167 32.329 32.500 -0.006 0.000 1.737 34 K HN 0.645 nan 8.250 nan 0.000 0.333 35 I N -2.436 118.146 120.570 0.022 0.000 2.850 35 I HA -0.153 4.017 4.170 -0.000 0.000 0.266 35 I C 0.571 176.687 176.117 -0.001 0.000 1.257 35 I CA 1.211 62.534 61.300 0.037 0.000 1.465 35 I CB 0.031 38.083 38.000 0.086 0.000 1.091 35 I HN 0.013 nan 8.210 nan 0.000 0.467 36 L N 0.696 121.888 121.223 -0.052 0.000 2.910 36 L HA 0.351 4.691 4.340 -0.000 0.000 0.252 36 L C 0.905 177.722 176.870 -0.089 0.000 1.195 36 L CA -0.178 54.588 54.840 -0.124 0.000 1.003 36 L CB -0.550 41.409 42.059 -0.167 0.000 1.328 36 L HN 0.295 nan 8.230 nan 0.000 0.540 37 S N -0.208 115.463 115.700 -0.048 0.000 2.549 37 S HA 0.369 4.839 4.470 -0.000 0.000 0.286 37 S C 1.551 176.132 174.600 -0.033 0.000 1.314 37 S CA 0.623 58.803 58.200 -0.035 0.000 1.062 37 S CB 0.323 63.513 63.200 -0.016 0.000 0.865 37 S HN 0.773 nan 8.310 nan 0.000 0.498 38 G N 3.608 112.390 108.800 -0.031 0.000 2.189 38 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 38 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 38 G C -0.003 174.876 174.900 -0.036 0.000 0.975 38 G CA 0.760 45.845 45.100 -0.024 0.000 0.644 38 G HN 0.753 nan 8.290 nan 0.000 0.537 39 K N 0.116 120.476 120.400 -0.066 0.000 2.156 39 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 39 K C -0.540 176.006 176.600 -0.090 0.000 0.950 39 K CA -0.416 55.815 56.287 -0.093 0.000 0.849 39 K CB 1.519 33.909 32.500 -0.182 0.000 1.100 39 K HN 0.047 nan 8.250 nan 0.000 0.434 40 T N 2.917 117.432 114.554 -0.065 0.000 2.770 40 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 40 T C -0.375 174.292 174.700 -0.054 0.000 0.988 40 T CA -0.668 61.403 62.100 -0.047 0.000 0.957 40 T CB 0.462 69.326 68.868 -0.007 0.000 0.930 40 T HN 0.233 nan 8.240 nan 0.000 0.443 41 I N 3.900 124.426 120.570 -0.074 0.000 2.353 41 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 41 I C 0.903 176.988 176.117 -0.053 0.000 0.992 41 I CA -0.764 60.498 61.300 -0.062 0.000 1.268 41 I CB 1.168 39.117 38.000 -0.086 0.000 1.387 41 I HN 0.661 nan 8.210 nan 0.000 0.478 42 S N 6.814 122.500 115.700 -0.024 0.000 2.508 42 S HA 0.707 5.177 4.470 -0.000 0.000 0.284 42 S C -0.409 174.107 174.600 -0.139 0.000 1.192 42 S CA -0.735 57.441 58.200 -0.039 0.000 1.070 42 S CB 1.587 64.827 63.200 0.066 0.000 1.004 42 S HN 0.410 nan 8.310 nan 0.000 0.493 43 I N 2.477 122.887 120.570 -0.267 0.000 2.330 43 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 43 I C 0.119 175.942 176.117 -0.489 0.000 1.025 43 I CA -0.639 60.380 61.300 -0.469 0.000 1.197 43 I CB 1.228 38.664 38.000 -0.939 0.000 1.358 43 I HN 0.878 nan 8.210 nan 0.000 0.467 44 A N 7.451 130.037 122.820 -0.389 0.000 2.838 44 A HA 0.492 4.812 4.320 -0.000 0.000 0.337 44 A C -0.499 176.818 177.584 -0.444 0.000 1.383 44 A CA -0.244 51.260 52.037 -0.889 0.000 0.985 44 A CB -0.384 18.393 19.000 -0.372 0.000 1.157 44 A HN 0.687 nan 8.150 nan 0.000 0.497 45 F N 2.313 121.822 119.950 -0.735 0.000 2.359 45 F HA 0.246 4.773 4.527 -0.000 0.000 0.355 45 F C 0.471 176.196 175.800 -0.126 0.000 1.132 45 F CA -0.623 57.249 58.000 -0.214 0.000 1.246 45 F CB 0.386 39.373 39.000 -0.023 0.000 1.569 45 F HN 0.678 nan 8.300 nan 0.000 0.561 46 F N 0.413 120.425 119.950 0.102 0.000 2.202 46 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 46 F C 1.489 177.272 175.800 -0.027 0.000 1.082 46 F CA 0.856 58.935 58.000 0.131 0.000 1.313 46 F CB -0.234 38.798 39.000 0.052 0.000 1.024 46 F HN 0.273 nan 8.300 nan 0.000 0.495 47 E N 1.698 121.946 120.200 0.079 0.000 2.129 47 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 47 E C -2.727 173.885 176.600 0.019 0.000 0.900 47 E CA -2.685 53.701 56.400 -0.023 0.000 0.755 47 E CB 1.466 31.095 29.700 -0.118 0.000 1.117 47 E HN -0.120 nan 8.360 nan 0.000 0.410 48 P HA 0.079 nan 4.420 nan 0.000 0.272 48 P C -1.188 176.219 177.300 0.179 0.000 1.223 48 P CA -0.356 62.848 63.100 0.173 0.000 0.784 48 P CB 1.121 32.885 31.700 0.106 0.000 0.923 49 S N 0.651 116.562 115.700 0.351 0.000 2.614 49 S HA 0.214 4.684 4.470 -0.000 0.000 0.259 49 S C 0.762 175.570 174.600 0.348 0.000 1.118 49 S CA -0.438 57.935 58.200 0.289 0.000 1.065 49 S CB -0.043 63.316 63.200 0.265 0.000 1.121 49 S HN 0.268 nan 8.310 nan 0.000 0.458 50 T N 4.287 118.956 114.554 0.191 0.000 2.746 50 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 50 T C 1.910 176.718 174.700 0.180 0.000 1.039 50 T CA 1.610 63.789 62.100 0.132 0.000 1.142 50 T CB -0.253 68.648 68.868 0.055 0.000 0.866 50 T HN 0.707 nan 8.240 nan 0.000 0.444 51 R N 0.570 121.176 120.500 0.177 0.000 2.083 51 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 51 R C 2.183 178.615 176.300 0.221 0.000 1.137 51 R CA 2.010 58.209 56.100 0.165 0.000 0.951 51 R CB -0.499 29.887 30.300 0.143 0.000 0.851 51 R HN 0.282 nan 8.270 nan 0.000 0.434 52 T N -0.163 114.590 114.554 0.332 0.000 2.937 52 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 52 T C 1.272 176.270 174.700 0.497 0.000 1.051 52 T CA 0.960 63.333 62.100 0.454 0.000 1.141 52 T CB -0.399 68.826 68.868 0.595 0.000 0.879 52 T HN 0.319 nan 8.240 nan 0.000 0.459 53 Y N 1.714 122.142 120.300 0.213 0.000 2.114 53 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 53 Y C 1.899 177.766 175.900 -0.054 0.000 1.165 53 Y CA 1.116 59.064 58.100 -0.252 0.000 1.148 53 Y CB -0.427 37.809 38.460 -0.374 0.000 0.972 53 Y HN 0.049 nan 8.280 nan 0.000 0.504 54 L N -0.851 120.536 121.223 0.274 0.000 2.217 54 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 54 L C 2.767 179.699 176.870 0.103 0.000 1.107 54 L CA 1.897 56.850 54.840 0.189 0.000 0.783 54 L CB -1.213 40.925 42.059 0.132 0.000 0.919 54 L HN 0.318 nan 8.230 nan 0.000 0.442 55 S N -1.268 114.493 115.700 0.101 0.000 2.371 55 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 55 S C 2.094 176.659 174.600 -0.060 0.000 1.029 55 S CA 0.895 59.097 58.200 0.004 0.000 0.978 55 S CB -0.305 62.878 63.200 -0.028 0.000 0.833 55 S HN 0.331 nan 8.310 nan 0.000 0.466 56 F N 1.726 121.666 119.950 -0.017 0.000 2.206 56 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 56 F C 2.754 178.487 175.800 -0.111 0.000 1.090 56 F CA 1.416 59.383 58.000 -0.056 0.000 1.323 56 F CB -0.455 38.490 39.000 -0.091 0.000 1.028 56 F HN 0.291 nan 8.300 nan 0.000 0.492 57 Q N 0.562 120.377 119.800 0.025 0.000 2.077 57 Q HA -0.315 4.025 4.340 -0.000 0.000 0.206 57 Q C 2.140 178.136 176.000 -0.006 0.000 0.989 57 Q CA 2.038 57.824 55.803 -0.030 0.000 0.853 57 Q CB -0.058 28.683 28.738 0.004 0.000 0.907 57 Q HN 0.137 nan 8.270 nan 0.000 0.418 58 K N -0.112 120.288 120.400 0.001 0.000 2.062 58 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 58 K C 1.735 178.310 176.600 -0.041 0.000 1.051 58 K CA 1.240 57.517 56.287 -0.016 0.000 0.941 58 K CB -0.438 32.055 32.500 -0.013 0.000 0.719 58 K HN 0.281 nan 8.250 nan 0.000 0.440 59 A N 0.785 123.576 122.820 -0.048 0.000 1.883 59 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 59 A C 2.224 179.772 177.584 -0.060 0.000 1.186 59 A CA 1.873 53.867 52.037 -0.070 0.000 0.624 59 A CB -0.742 18.219 19.000 -0.064 0.000 0.822 59 A HN 0.340 nan 8.150 nan 0.000 0.444 60 I N -0.519 120.038 120.570 -0.021 0.000 2.179 60 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 60 I C 2.318 178.399 176.117 -0.059 0.000 1.088 60 I CA 1.280 62.557 61.300 -0.038 0.000 1.357 60 I CB -0.284 37.697 38.000 -0.031 0.000 1.051 60 I HN 0.297 nan 8.210 nan 0.000 0.409 61 I N 0.844 121.384 120.570 -0.049 0.000 2.286 61 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 61 I C 2.070 178.151 176.117 -0.059 0.000 1.115 61 I CA 1.230 62.501 61.300 -0.048 0.000 1.392 61 I CB -0.465 37.515 38.000 -0.032 0.000 1.065 61 I HN 0.309 nan 8.210 nan 0.000 0.418 62 N N 0.443 119.098 118.700 -0.076 0.000 2.289 62 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 62 N C 1.318 176.757 175.510 -0.117 0.000 1.016 62 N CA 1.071 54.062 53.050 -0.099 0.000 0.872 62 N CB -0.113 38.290 38.487 -0.141 0.000 0.973 62 N HN 0.180 nan 8.380 nan 0.000 0.433 63 L N -0.676 120.477 121.223 -0.118 0.000 2.628 63 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 63 L C 1.395 178.223 176.870 -0.071 0.000 1.137 63 L CA 0.250 55.027 54.840 -0.105 0.000 0.909 63 L CB -0.637 41.358 42.059 -0.108 0.000 1.137 63 L HN 0.294 nan 8.230 nan 0.000 0.470 64 G N -1.336 107.427 108.800 -0.063 0.000 2.195 64 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 64 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 64 G C 0.829 175.694 174.900 -0.058 0.000 0.984 64 G CA -0.015 45.055 45.100 -0.049 0.000 0.633 64 G HN 0.653 nan 8.290 nan 0.000 0.525 65 G N -0.062 108.692 108.800 -0.076 0.000 2.527 65 G HA2 0.458 4.418 3.960 -0.000 0.000 0.248 65 G HA3 0.458 4.418 3.960 -0.000 0.000 0.248 65 G C -0.301 174.561 174.900 -0.063 0.000 1.231 65 G CA 0.069 45.118 45.100 -0.085 0.000 0.838 65 G HN 0.257 nan 8.290 nan 0.000 0.570 66 D N -0.223 120.143 120.400 -0.058 0.000 2.302 66 D HA 0.271 4.911 4.640 -0.000 0.000 0.248 66 D C -0.122 176.148 176.300 -0.050 0.000 1.094 66 D CA 0.144 54.117 54.000 -0.045 0.000 0.897 66 D CB 2.156 42.935 40.800 -0.036 0.000 1.200 66 D HN -0.015 nan 8.370 nan 0.000 0.429 67 V N 3.568 123.457 119.914 -0.042 0.000 2.417 67 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 67 V C 0.461 176.540 176.094 -0.026 0.000 1.024 67 V CA -0.725 61.546 62.300 -0.050 0.000 0.861 67 V CB 1.354 33.144 31.823 -0.055 0.000 0.985 67 V HN 0.371 nan 8.190 nan 0.000 0.436 68 I N 1.752 122.307 120.570 -0.025 0.000 2.846 68 I HA 1.110 5.280 4.170 -0.000 0.000 0.307 68 I C 0.143 176.268 176.117 0.013 0.000 1.053 68 I CA -0.547 60.758 61.300 0.009 0.000 1.050 68 I CB 2.477 40.486 38.000 0.015 0.000 1.239 68 I HN 0.729 nan 8.210 nan 0.000 0.439 69 G N 2.509 111.361 108.800 0.087 0.000 2.441 69 G HA2 0.603 4.563 3.960 -0.000 0.000 0.294 69 G HA3 0.603 4.563 3.960 -0.000 0.000 0.294 69 G C -1.682 173.344 174.900 0.209 0.000 1.393 69 G CA -0.674 44.463 45.100 0.061 0.000 0.796 69 G HN 1.002 nan 8.290 nan 0.000 0.494 70 F N -1.869 118.133 119.950 0.087 0.000 2.715 70 F HA 0.899 5.426 4.527 -0.000 0.000 0.318 70 F C -0.393 175.452 175.800 0.076 0.000 1.141 70 F CA -1.274 56.749 58.000 0.038 0.000 0.950 70 F CB 1.980 40.954 39.000 -0.043 0.000 1.374 70 F HN 0.733 nan 8.300 nan 0.000 0.477 71 S N 0.900 116.734 115.700 0.224 0.000 2.776 71 S HA 0.708 5.178 4.470 -0.000 0.000 0.284 71 S C -0.431 174.274 174.600 0.175 0.000 1.160 71 S CA 0.356 58.639 58.200 0.138 0.000 1.051 71 S CB 0.460 63.645 63.200 -0.026 0.000 1.037 71 S HN 2.290 nan 8.310 nan 0.000 0.485 72 G N 2.047 110.969 108.800 0.203 0.000 2.549 72 G HA2 0.458 4.418 3.960 -0.000 0.000 0.404 72 G HA3 0.458 4.418 3.960 -0.000 0.000 0.404 72 G C -0.007 174.985 174.900 0.153 0.000 1.292 72 G CA 0.476 45.663 45.100 0.144 0.000 0.935 72 G HN 2.085 nan 8.290 nan 0.000 0.512 82 E N 1.296 121.536 120.200 0.067 0.000 2.180 82 E HA 0.154 4.504 4.350 -0.000 0.000 0.283 82 E C 0.633 177.298 176.600 0.108 0.000 1.061 82 E CA -0.588 55.858 56.400 0.077 0.000 0.861 82 E CB 0.371 30.113 29.700 0.070 0.000 1.056 82 E HN 0.469 nan 8.360 nan 0.000 0.407 83 N N 4.464 123.221 118.700 0.094 0.000 2.138 83 N HA -0.196 4.543 4.740 -0.000 0.000 0.271 83 N C 1.351 176.941 175.510 0.134 0.000 1.272 83 N CA -0.060 53.053 53.050 0.104 0.000 0.819 83 N CB 0.523 39.062 38.487 0.088 0.000 1.052 83 N HN 0.661 nan 8.380 nan 0.000 0.479 84 L N 3.911 125.211 121.223 0.128 0.000 2.043 84 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 84 L C 2.171 179.119 176.870 0.130 0.000 1.075 84 L CA 2.033 56.926 54.840 0.087 0.000 0.752 84 L CB -0.748 41.317 42.059 0.010 0.000 0.891 84 L HN 0.875 nan 8.230 nan 0.000 0.432 85 A N -0.457 122.479 122.820 0.194 0.000 1.917 85 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 85 A C 1.831 179.442 177.584 0.045 0.000 1.182 85 A CA 2.166 54.246 52.037 0.072 0.000 0.633 85 A CB -0.627 18.464 19.000 0.152 0.000 0.819 85 A HN 0.506 nan 8.150 nan 0.000 0.448 86 D N -1.045 119.399 120.400 0.074 0.000 2.183 86 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 86 D C 1.980 178.312 176.300 0.054 0.000 0.969 86 D CA 1.623 55.652 54.000 0.048 0.000 0.842 86 D CB -0.371 40.459 40.800 0.050 0.000 0.957 86 D HN 0.422 nan 8.370 nan 0.000 0.484 87 T N 1.164 115.790 114.554 0.120 0.000 2.770 87 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 87 T C 1.960 176.748 174.700 0.147 0.000 1.039 87 T CA 0.240 62.445 62.100 0.175 0.000 1.142 87 T CB 0.112 69.219 68.868 0.397 0.000 0.868 87 T HN 0.052 nan 8.240 nan 0.000 0.435 88 I N 1.757 122.403 120.570 0.127 0.000 2.194 88 I HA -0.150 4.020 4.170 -0.000 0.000 0.246 88 I C 2.463 178.575 176.117 -0.008 0.000 1.093 88 I CA 1.437 62.770 61.300 0.056 0.000 1.355 88 I CB -1.092 36.889 38.000 -0.032 0.000 1.046 88 I HN 0.236 nan 8.210 nan 0.000 0.413 89 R N 0.053 120.534 120.500 -0.031 0.000 2.083 89 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 89 R C 2.368 178.600 176.300 -0.114 0.000 1.137 89 R CA 1.793 57.856 56.100 -0.062 0.000 0.951 89 R CB -0.441 29.828 30.300 -0.052 0.000 0.851 89 R HN 0.389 nan 8.270 nan 0.000 0.434 90 M N 0.892 120.406 119.600 -0.144 0.000 2.086 90 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 90 M C 1.881 177.898 176.300 -0.471 0.000 1.067 90 M CA 1.818 56.913 55.300 -0.342 0.000 1.116 90 M CB -0.132 32.322 32.600 -0.245 0.000 1.348 90 M HN 0.145 nan 8.290 nan 0.000 0.407 91 L N 0.552 121.674 121.223 -0.169 0.000 2.131 91 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 91 L C 1.934 178.782 176.870 -0.038 0.000 1.092 91 L CA 1.413 56.231 54.840 -0.037 0.000 0.759 91 L CB -1.128 40.996 42.059 0.109 0.000 0.903 91 L HN 0.410 nan 8.230 nan 0.000 0.435 92 N N 0.117 118.783 118.700 -0.057 0.000 2.149 92 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 92 N C 1.590 177.067 175.510 -0.054 0.000 1.019 92 N CA 1.179 54.209 53.050 -0.033 0.000 0.857 92 N CB -0.173 38.294 38.487 -0.033 0.000 0.997 92 N HN 0.312 nan 8.380 nan 0.000 0.426 93 N N -0.248 118.360 118.700 -0.154 0.000 2.166 93 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 93 N C 1.050 176.592 175.510 0.052 0.000 1.019 93 N CA 1.138 54.127 53.050 -0.103 0.000 0.856 93 N CB -0.332 38.036 38.487 -0.199 0.000 0.993 93 N HN 0.548 nan 8.380 nan 0.000 0.426 94 Y N -0.022 120.298 120.300 0.034 0.000 2.500 94 Y HA 0.133 4.683 4.550 -0.000 0.000 0.270 94 Y C 1.073 176.988 175.900 0.026 0.000 1.134 94 Y CA -0.405 57.713 58.100 0.030 0.000 1.293 94 Y CB 0.484 38.966 38.460 0.037 0.000 1.063 94 Y HN 0.012 nan 8.280 nan 0.000 0.534 95 S N -1.907 113.897 115.700 0.174 0.000 2.656 95 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 95 S C -0.622 174.030 174.600 0.088 0.000 1.168 95 S CA -0.915 57.355 58.200 0.116 0.000 0.817 95 S CB 1.866 65.135 63.200 0.116 0.000 1.146 95 S HN 0.023 nan 8.310 nan 0.000 0.475 96 D N 0.118 120.561 120.400 0.073 0.000 2.407 96 D HA 0.379 5.019 4.640 -0.000 0.000 0.208 96 D C 0.653 177.072 176.300 0.199 0.000 1.083 96 D CA 0.814 54.878 54.000 0.106 0.000 0.844 96 D CB 0.979 41.806 40.800 0.045 0.000 0.967 96 D HN 0.863 nan 8.370 nan 0.000 0.506 97 G N 0.173 109.065 108.800 0.154 0.000 2.547 97 G HA2 0.535 4.495 3.960 -0.000 0.000 0.291 97 G HA3 0.535 4.495 3.960 -0.000 0.000 0.291 97 G C -1.731 173.235 174.900 0.111 0.000 1.471 97 G CA -0.692 44.532 45.100 0.206 0.000 0.798 97 G HN -0.007 nan 8.290 nan 0.000 0.504 98 I N 0.313 120.942 120.570 0.098 0.000 2.498 98 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 98 I C -0.539 175.575 176.117 -0.005 0.000 1.032 98 I CA -1.160 60.168 61.300 0.045 0.000 1.073 98 I CB 2.476 40.520 38.000 0.073 0.000 1.251 98 I HN 0.211 nan 8.210 nan 0.000 0.426 99 V N 6.867 126.722 119.914 -0.097 0.000 2.384 99 V HA 0.534 4.654 4.120 -0.000 0.000 0.287 99 V C -0.014 176.053 176.094 -0.044 0.000 1.020 99 V CA -0.483 61.694 62.300 -0.206 0.000 0.850 99 V CB 1.384 32.877 31.823 -0.550 0.000 0.987 99 V HN 0.739 nan 8.190 nan 0.000 0.436 100 M N 3.976 123.579 119.600 0.005 0.000 2.572 100 M HA 0.781 5.261 4.480 -0.000 0.000 0.299 100 M C -0.884 175.369 176.300 -0.078 0.000 1.205 100 M CA -0.843 54.517 55.300 0.100 0.000 0.876 100 M CB 2.797 35.533 32.600 0.228 0.000 1.728 100 M HN 0.479 nan 8.290 nan 0.000 0.458 101 R N 1.558 121.954 120.500 -0.173 0.000 2.532 101 R HA 0.502 4.842 4.340 -0.000 0.000 0.297 101 R C -1.959 174.342 176.300 0.001 0.000 0.984 101 R CA -0.365 55.511 56.100 -0.373 0.000 0.884 101 R CB 1.397 31.037 30.300 -1.101 0.000 1.182 101 R HN 0.956 nan 8.270 nan 0.000 0.442 102 H N 3.250 122.260 119.070 -0.101 0.000 2.961 102 H HA 0.168 4.724 4.556 -0.000 0.000 0.371 102 H C -0.175 175.084 175.328 -0.115 0.000 1.190 102 H CA -0.451 55.552 56.048 -0.075 0.000 1.138 102 H CB 2.148 31.838 29.762 -0.121 0.000 1.816 102 H HN 0.735 nan 8.280 nan 0.000 0.551 103 K N 1.770 121.912 120.400 -0.430 0.000 2.366 103 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 103 K C -0.496 176.100 176.600 -0.008 0.000 1.044 103 K CA 0.733 56.864 56.287 -0.260 0.000 0.973 103 K CB 0.187 32.424 32.500 -0.439 0.000 0.767 103 K HN 0.106 nan 8.250 nan 0.000 0.475 104 Y N 2.898 123.436 120.300 0.396 0.000 2.326 104 Y HA 0.190 4.740 4.550 -0.000 0.000 0.337 104 Y C -0.105 175.848 175.900 0.088 0.000 1.023 104 Y CA -2.100 56.115 58.100 0.191 0.000 1.143 104 Y CB 0.675 39.225 38.460 0.150 0.000 1.183 104 Y HN 0.008 nan 8.280 nan 0.000 0.485 105 D N 2.088 122.610 120.400 0.204 0.000 2.493 105 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 105 D C 1.201 177.479 176.300 -0.037 0.000 1.142 105 D CA 1.620 55.666 54.000 0.076 0.000 0.872 105 D CB 0.968 41.777 40.800 0.015 0.000 1.173 105 D HN 0.923 nan 8.370 nan 0.000 0.467 106 G N 1.640 110.392 108.800 -0.079 0.000 2.175 106 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 106 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 106 G C 1.151 176.036 174.900 -0.025 0.000 0.982 106 G CA 0.629 45.663 45.100 -0.111 0.000 0.641 106 G HN 0.684 nan 8.290 nan 0.000 0.527 107 A N 0.356 123.156 122.820 -0.033 0.000 1.902 107 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 107 A C 2.588 180.140 177.584 -0.054 0.000 1.181 107 A CA 2.731 54.691 52.037 -0.129 0.000 0.623 107 A CB -0.600 18.137 19.000 -0.438 0.000 0.818 107 A HN 0.945 nan 8.150 nan 0.000 0.443 108 S N -1.230 114.462 115.700 -0.014 0.000 2.371 108 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 108 S C 2.092 176.674 174.600 -0.030 0.000 1.029 108 S CA 0.951 59.144 58.200 -0.011 0.000 0.978 108 S CB -0.306 62.912 63.200 0.031 0.000 0.833 108 S HN 0.619 nan 8.310 nan 0.000 0.466 109 R N 0.174 120.682 120.500 0.013 0.000 2.094 109 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 109 R C 2.141 178.434 176.300 -0.011 0.000 1.137 109 R CA 1.935 58.035 56.100 -0.000 0.000 0.943 109 R CB -0.529 29.788 30.300 0.028 0.000 0.850 109 R HN 0.496 nan 8.270 nan 0.000 0.433 110 F N 0.707 120.585 119.950 -0.120 0.000 2.134 110 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 110 F C 2.170 177.892 175.800 -0.130 0.000 1.097 110 F CA 1.477 59.403 58.000 -0.123 0.000 1.264 110 F CB -0.251 38.671 39.000 -0.130 0.000 1.001 110 F HN 0.129 nan 8.300 nan 0.000 0.479 111 A N 0.159 122.793 122.820 -0.311 0.000 1.933 111 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 111 A C 2.316 179.681 177.584 -0.366 0.000 1.175 111 A CA 2.065 53.876 52.037 -0.377 0.000 0.628 111 A CB -1.421 17.475 19.000 -0.173 0.000 0.814 111 A HN 0.556 nan 8.150 nan 0.000 0.444 112 S N 0.001 115.480 115.700 -0.369 0.000 2.419 112 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 112 S C 1.468 175.742 174.600 -0.542 0.000 1.016 112 S CA 1.454 59.270 58.200 -0.639 0.000 0.974 112 S CB -0.394 62.312 63.200 -0.823 0.000 0.786 112 S HN 0.702 nan 8.310 nan 0.000 0.492 113 E N 0.416 120.399 120.200 -0.361 0.000 2.299 113 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 113 E C 1.584 178.038 176.600 -0.244 0.000 0.998 113 E CA 0.320 56.576 56.400 -0.240 0.000 0.851 113 E CB -0.031 29.584 29.700 -0.143 0.000 0.795 113 E HN 0.419 nan 8.360 nan 0.000 0.492 114 I N 0.616 120.965 120.570 -0.367 0.000 2.500 114 I HA -0.032 4.137 4.170 -0.000 0.000 0.252 114 I C 1.282 177.293 176.117 -0.177 0.000 1.142 114 I CA 0.666 61.783 61.300 -0.304 0.000 1.451 114 I CB -0.479 37.248 38.000 -0.454 0.000 1.093 114 I HN -0.096 nan 8.210 nan 0.000 0.430 115 S N 0.793 116.395 115.700 -0.164 0.000 2.525 115 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 115 S C 0.869 175.478 174.600 0.015 0.000 1.234 115 S CA -0.611 57.549 58.200 -0.067 0.000 1.058 115 S CB 1.156 64.324 63.200 -0.053 0.000 0.983 115 S HN 0.133 nan 8.310 nan 0.000 0.495 116 D N 2.658 123.075 120.400 0.028 0.000 2.183 116 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 116 D C 1.141 177.484 176.300 0.072 0.000 0.962 116 D CA 0.622 54.652 54.000 0.050 0.000 0.849 116 D CB -0.134 40.680 40.800 0.023 0.000 0.978 116 D HN 0.751 nan 8.370 nan 0.000 0.488 117 I N -0.431 120.186 120.570 0.078 0.000 2.823 117 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 117 I C -2.476 173.717 176.117 0.127 0.000 1.091 117 I CA -1.915 59.439 61.300 0.089 0.000 1.365 117 I CB 0.322 38.386 38.000 0.107 0.000 1.427 117 I HN -0.342 nan 8.210 nan 0.000 0.583 118 P HA 0.106 nan 4.420 nan 0.000 0.268 118 P C -0.890 176.531 177.300 0.202 0.000 1.208 118 P CA -0.059 63.075 63.100 0.055 0.000 0.777 118 P CB 0.689 32.330 31.700 -0.099 0.000 0.875 119 V N 4.246 124.357 119.914 0.328 0.000 2.577 119 V HA 0.398 4.518 4.120 -0.000 0.000 0.303 119 V C 0.029 176.206 176.094 0.139 0.000 1.042 119 V CA -0.378 62.026 62.300 0.172 0.000 0.872 119 V CB 1.760 33.626 31.823 0.071 0.000 0.998 119 V HN 0.385 nan 8.190 nan 0.000 0.423 120 I N 4.008 124.623 120.570 0.075 0.000 2.389 120 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 120 I C -0.134 175.999 176.117 0.025 0.000 0.999 120 I CA -0.535 60.806 61.300 0.068 0.000 1.129 120 I CB 1.761 39.792 38.000 0.052 0.000 1.288 120 I HN 0.552 nan 8.210 nan 0.000 0.444 121 N N 5.508 124.248 118.700 0.067 0.000 2.405 121 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 121 N C 0.230 175.768 175.510 0.045 0.000 1.152 121 N CA 0.027 53.104 53.050 0.045 0.000 0.948 121 N CB 1.417 39.953 38.487 0.082 0.000 1.111 121 N HN 0.702 nan 8.380 nan 0.000 0.485 122 A N 2.443 125.215 122.820 -0.082 0.000 2.507 122 A HA 0.547 4.867 4.320 -0.000 0.000 0.270 122 A C 0.572 177.818 177.584 -0.564 0.000 1.318 122 A CA 0.171 52.120 52.037 -0.148 0.000 0.924 122 A CB -0.656 18.291 19.000 -0.089 0.000 1.061 122 A HN 0.817 nan 8.150 nan 0.000 0.516 123 G N 0.993 109.572 108.800 -0.369 0.000 2.677 123 G HA2 0.351 4.311 3.960 -0.000 0.000 0.321 123 G HA3 0.351 4.311 3.960 -0.000 0.000 0.321 123 G C -1.660 173.177 174.900 -0.106 0.000 1.449 123 G CA -0.284 44.621 45.100 -0.324 0.000 1.064 123 G HN 0.443 nan 8.290 nan 0.000 0.627 124 D N 1.923 122.335 120.400 0.020 0.000 2.462 124 D HA 0.619 5.259 4.640 -0.000 0.000 0.245 124 D C 1.119 177.503 176.300 0.141 0.000 1.122 124 D CA 0.478 54.539 54.000 0.102 0.000 0.864 124 D CB 0.993 41.881 40.800 0.147 0.000 1.098 124 D HN 1.826 nan 8.370 nan 0.000 0.541 125 G N 3.834 112.703 108.800 0.114 0.000 2.596 125 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.295 125 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.295 125 G C 0.418 175.394 174.900 0.127 0.000 1.240 125 G CA 0.168 45.345 45.100 0.128 0.000 0.985 125 G HN 0.535 nan 8.290 nan 0.000 0.555 126 K N 0.984 121.482 120.400 0.162 0.000 2.437 126 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 126 K C 1.340 178.056 176.600 0.194 0.000 1.026 126 K CA 0.789 57.179 56.287 0.172 0.000 1.153 126 K CB -0.149 32.475 32.500 0.207 0.000 0.863 126 K HN 0.738 nan 8.250 nan 0.000 0.502 127 H N 0.301 119.422 119.070 0.085 0.000 2.284 127 H HA 0.200 4.756 4.556 -0.000 0.000 0.314 127 H C -0.385 174.989 175.328 0.075 0.000 1.058 127 H CA 0.754 56.846 56.048 0.073 0.000 1.394 127 H CB 0.918 30.720 29.762 0.067 0.000 1.431 127 H HN 0.063 nan 8.280 nan 0.000 0.537 128 E N -0.463 119.616 120.200 -0.202 0.000 2.429 128 E HA 0.171 4.521 4.350 -0.000 0.000 0.276 128 E C -1.512 175.132 176.600 0.073 0.000 0.953 128 E CA -0.737 55.565 56.400 -0.164 0.000 0.787 128 E CB 2.497 31.996 29.700 -0.334 0.000 1.307 128 E HN 0.341 nan 8.360 nan 0.000 0.458 129 H N 1.865 120.933 119.070 -0.003 0.000 2.596 129 H HA 0.253 4.809 4.556 -0.000 0.000 0.240 129 H C -2.400 172.986 175.328 0.096 0.000 1.406 129 H CA -2.361 53.726 56.048 0.064 0.000 1.504 129 H CB 0.784 30.590 29.762 0.072 0.000 1.688 129 H HN 0.208 nan 8.280 nan 0.000 0.546 130 P HA -0.125 nan 4.420 nan 0.000 0.217 130 P C 1.668 179.139 177.300 0.285 0.000 1.151 130 P CA 1.776 65.035 63.100 0.265 0.000 0.828 130 P CB 0.159 32.059 31.700 0.333 0.000 0.788 131 T N -2.831 111.936 114.554 0.355 0.000 2.833 131 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 131 T C 2.025 176.779 174.700 0.091 0.000 1.054 131 T CA 1.261 63.519 62.100 0.264 0.000 1.135 131 T CB -0.947 68.139 68.868 0.363 0.000 0.869 131 T HN -0.035 nan 8.240 nan 0.000 0.466 132 Q N 1.868 121.639 119.800 -0.048 0.000 2.084 132 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 132 Q C 2.443 178.416 176.000 -0.044 0.000 0.978 132 Q CA 1.961 57.645 55.803 -0.197 0.000 0.844 132 Q CB -1.074 27.285 28.738 -0.632 0.000 0.898 132 Q HN 0.686 nan 8.270 nan 0.000 0.426 133 A N -0.666 122.148 122.820 -0.010 0.000 1.933 133 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 133 A C 2.245 179.848 177.584 0.031 0.000 1.175 133 A CA 1.564 53.605 52.037 0.007 0.000 0.628 133 A CB -0.764 18.238 19.000 0.003 0.000 0.814 133 A HN 0.259 nan 8.150 nan 0.000 0.444 134 V N 0.179 120.102 119.914 0.015 0.000 2.490 134 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 134 V C 2.344 178.511 176.094 0.121 0.000 1.061 134 V CA 1.988 64.293 62.300 0.010 0.000 1.064 134 V CB -0.722 31.013 31.823 -0.146 0.000 0.670 134 V HN 0.574 nan 8.190 nan 0.000 0.461 135 I N 0.054 120.681 120.570 0.096 0.000 2.353 135 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 135 I C 2.249 178.485 176.117 0.197 0.000 1.119 135 I CA 1.285 62.675 61.300 0.150 0.000 1.417 135 I CB -0.445 37.616 38.000 0.101 0.000 1.078 135 I HN 0.312 nan 8.210 nan 0.000 0.421 136 D N 1.357 121.848 120.400 0.152 0.000 2.097 136 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 136 D C 2.175 178.545 176.300 0.116 0.000 0.989 136 D CA 1.740 55.845 54.000 0.174 0.000 0.827 136 D CB -0.419 40.507 40.800 0.211 0.000 0.966 136 D HN 0.502 nan 8.370 nan 0.000 0.456 137 I N -1.588 119.027 120.570 0.075 0.000 2.394 137 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 137 I C 2.495 178.492 176.117 -0.199 0.000 1.136 137 I CA 0.899 62.191 61.300 -0.013 0.000 1.425 137 I CB -0.594 37.405 38.000 -0.002 0.000 1.079 137 I HN -0.137 nan 8.210 nan 0.000 0.425 138 Y N 2.753 122.895 120.300 -0.264 0.000 2.165 138 Y HA -0.240 4.310 4.550 -0.000 0.000 0.286 138 Y C 2.518 178.150 175.900 -0.447 0.000 1.155 138 Y CA 2.490 60.213 58.100 -0.628 0.000 1.164 138 Y CB -0.679 37.617 38.460 -0.274 0.000 0.978 138 Y HN 0.146 nan 8.280 nan 0.000 0.513 139 T N 1.028 115.459 114.554 -0.205 0.000 2.737 139 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 139 T C 1.984 176.582 174.700 -0.169 0.000 1.038 139 T CA 1.914 63.940 62.100 -0.123 0.000 1.144 139 T CB -0.430 68.535 68.868 0.163 0.000 0.866 139 T HN 0.336 nan 8.240 nan 0.000 0.434 140 I N 1.549 122.071 120.570 -0.080 0.000 2.179 140 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 140 I C 2.518 178.633 176.117 -0.005 0.000 1.088 140 I CA 1.295 62.623 61.300 0.048 0.000 1.357 140 I CB -0.349 37.711 38.000 0.100 0.000 1.051 140 I HN 0.219 nan 8.210 nan 0.000 0.409 141 N N 0.826 119.366 118.700 -0.267 0.000 2.244 141 N HA -0.210 4.530 4.740 -0.000 0.000 0.183 141 N C 1.838 177.131 175.510 -0.361 0.000 1.016 141 N CA 1.180 54.041 53.050 -0.315 0.000 0.866 141 N CB -0.033 38.117 38.487 -0.560 0.000 0.980 141 N HN 0.144 nan 8.380 nan 0.000 0.430 142 K N -0.946 119.112 120.400 -0.571 0.000 2.057 142 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 142 K C 1.903 178.337 176.600 -0.277 0.000 1.049 142 K CA 1.474 57.452 56.287 -0.514 0.000 0.931 142 K CB -0.217 31.843 32.500 -0.733 0.000 0.714 142 K HN 0.351 nan 8.250 nan 0.000 0.440 143 H N -0.901 117.966 119.070 -0.339 0.000 2.333 143 H HA -0.050 4.506 4.556 -0.000 0.000 0.302 143 H C 0.968 176.026 175.328 -0.450 0.000 1.075 143 H CA 1.961 57.755 56.048 -0.424 0.000 1.348 143 H CB 0.006 29.417 29.762 -0.585 0.000 1.393 143 H HN 0.129 nan 8.280 nan 0.000 0.509 144 F N 0.283 120.101 119.950 -0.220 0.000 2.693 144 F HA 0.207 4.734 4.527 -0.000 0.000 0.303 144 F C 0.697 176.394 175.800 -0.172 0.000 1.097 144 F CA -0.020 57.841 58.000 -0.232 0.000 1.330 144 F CB -0.041 38.870 39.000 -0.148 0.000 1.067 144 F HN 0.117 nan 8.300 nan 0.000 0.565 145 N N 1.204 119.885 118.700 -0.032 0.000 2.678 145 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 145 N C 0.157 175.676 175.510 0.015 0.000 1.119 145 N CA 1.544 54.577 53.050 -0.029 0.000 0.718 145 N CB -1.190 37.276 38.487 -0.036 0.000 1.060 145 N HN 0.414 nan 8.380 nan 0.000 0.552 146 T N -1.793 112.777 114.554 0.028 0.000 2.774 146 T HA 0.528 4.878 4.350 -0.000 0.000 0.325 146 T C 0.191 174.872 174.700 -0.030 0.000 1.753 146 T CA -0.565 61.549 62.100 0.022 0.000 1.024 146 T CB 0.882 69.764 68.868 0.023 0.000 1.628 146 T HN -0.028 nan 8.240 nan 0.000 0.497 147 I N 0.177 120.708 120.570 -0.066 0.000 4.338 147 I HA 0.261 4.431 4.170 -0.000 0.000 0.315 147 I C -0.076 176.027 176.117 -0.023 0.000 1.262 147 I CA -0.329 60.889 61.300 -0.138 0.000 1.298 147 I CB 0.364 38.039 38.000 -0.542 0.000 1.257 147 I HN 0.487 nan 8.210 nan 0.000 0.444 148 D N 1.815 122.252 120.400 0.061 0.000 2.443 148 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 148 D C 1.231 177.538 176.300 0.012 0.000 1.136 148 D CA 1.540 55.590 54.000 0.083 0.000 0.879 148 D CB 0.815 41.682 40.800 0.112 0.000 1.195 148 D HN 0.425 nan 8.370 nan 0.000 0.443 149 G N 0.853 109.658 108.800 0.008 0.000 2.199 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 149 G C 0.357 175.205 174.900 -0.086 0.000 0.982 149 G CA 0.002 45.085 45.100 -0.028 0.000 0.632 149 G HN 0.439 nan 8.290 nan 0.000 0.529 150 L N 0.252 121.404 121.223 -0.119 0.000 2.456 150 L HA 0.673 5.013 4.340 -0.000 0.000 0.257 150 L C 0.530 177.298 176.870 -0.170 0.000 1.162 150 L CA -1.002 53.651 54.840 -0.310 0.000 0.808 150 L CB 1.459 43.140 42.059 -0.630 0.000 1.136 150 L HN -0.051 nan 8.230 nan 0.000 0.466 151 V N 1.324 121.072 119.914 -0.277 0.000 2.444 151 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 151 V C -0.600 175.405 176.094 -0.149 0.000 1.022 151 V CA -0.394 61.876 62.300 -0.050 0.000 0.850 151 V CB 1.459 33.296 31.823 0.022 0.000 0.992 151 V HN 0.346 nan 8.190 nan 0.000 0.426 152 F N 2.509 122.472 119.950 0.021 0.000 2.523 152 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 152 F C 0.425 176.317 175.800 0.154 0.000 1.061 152 F CA -0.578 57.447 58.000 0.040 0.000 0.967 152 F CB 2.098 41.082 39.000 -0.027 0.000 1.218 152 F HN 0.537 nan 8.300 nan 0.000 0.480 153 A N 2.734 125.744 122.820 0.317 0.000 2.427 153 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 153 A C -2.069 175.675 177.584 0.267 0.000 1.036 153 A CA -0.556 51.655 52.037 0.290 0.000 0.701 153 A CB 1.039 20.148 19.000 0.183 0.000 1.250 153 A HN 0.502 nan 8.150 nan 0.000 0.412 154 L N 2.222 123.596 121.223 0.251 0.000 2.295 154 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 154 L C -0.640 176.363 176.870 0.220 0.000 1.035 154 L CA -0.551 54.438 54.840 0.249 0.000 0.806 154 L CB 1.103 43.267 42.059 0.176 0.000 1.214 154 L HN 0.701 nan 8.230 nan 0.000 0.426 155 L N 3.227 124.585 121.223 0.226 0.000 2.406 155 L HA 0.871 5.211 4.340 -0.000 0.000 0.272 155 L C 0.085 177.071 176.870 0.193 0.000 0.980 155 L CA 0.657 55.625 54.840 0.213 0.000 0.831 155 L CB 1.447 43.612 42.059 0.177 0.000 1.253 155 L HN 0.773 nan 8.230 nan 0.000 0.406 156 G N 3.713 112.601 108.800 0.146 0.000 2.254 156 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.193 156 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.193 156 G C -1.280 173.618 174.900 -0.004 0.000 1.233 156 G CA -0.103 45.036 45.100 0.065 0.000 1.290 156 G HN 0.741 nan 8.290 nan 0.000 0.517 157 D N 1.501 121.939 120.400 0.064 0.000 2.313 157 D HA 0.578 5.218 4.640 -0.000 0.000 0.239 157 D C 1.202 177.540 176.300 0.063 0.000 1.142 157 D CA -0.319 53.718 54.000 0.061 0.000 0.847 157 D CB 0.677 41.550 40.800 0.122 0.000 1.082 157 D HN 0.399 nan 8.370 nan 0.000 0.480 158 L N 3.411 124.641 121.223 0.012 0.000 2.906 158 L HA 0.280 4.620 4.340 -0.000 0.000 0.255 158 L C 1.915 178.749 176.870 -0.060 0.000 1.166 158 L CA -0.270 54.574 54.840 0.006 0.000 0.977 158 L CB 0.288 42.355 42.059 0.014 0.000 1.313 158 L HN 0.333 nan 8.230 nan 0.000 0.549 159 K N 0.236 120.550 120.400 -0.144 0.000 2.240 159 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 159 K C 0.730 177.104 176.600 -0.376 0.000 1.053 159 K CA 0.595 56.663 56.287 -0.364 0.000 0.973 159 K CB 0.369 32.460 32.500 -0.682 0.000 0.924 159 K HN 0.176 nan 8.250 nan 0.000 0.477 160 Y N 0.145 120.454 120.300 0.016 0.000 2.720 160 Y HA 0.413 4.963 4.550 -0.000 0.000 0.277 160 Y C -0.315 175.612 175.900 0.045 0.000 1.144 160 Y CA -0.833 57.283 58.100 0.027 0.000 1.221 160 Y CB 1.321 39.788 38.460 0.012 0.000 1.163 160 Y HN -0.016 nan 8.280 nan 0.000 0.537 161 A N 1.335 124.242 122.820 0.144 0.000 2.267 161 A HA 0.369 4.689 4.320 -0.000 0.000 0.315 161 A C 1.223 178.873 177.584 0.110 0.000 1.297 161 A CA -0.878 51.241 52.037 0.136 0.000 0.865 161 A CB 0.414 19.496 19.000 0.137 0.000 1.165 161 A HN 0.640 nan 8.150 nan 0.000 0.513 162 R N 1.762 122.334 120.500 0.119 0.000 2.193 162 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 162 R C 1.232 177.586 176.300 0.089 0.000 1.110 162 R CA 1.999 58.157 56.100 0.096 0.000 0.988 162 R CB -0.960 29.408 30.300 0.114 0.000 0.871 162 R HN 0.627 nan 8.270 nan 0.000 0.458 163 T N -1.007 113.618 114.554 0.118 0.000 2.857 163 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 163 T C 2.094 176.820 174.700 0.044 0.000 1.048 163 T CA 0.938 63.096 62.100 0.098 0.000 1.139 163 T CB -0.434 68.525 68.868 0.151 0.000 0.874 163 T HN 0.049 nan 8.240 nan 0.000 0.455 164 V N 3.058 123.012 119.914 0.066 0.000 2.343 164 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 164 V C 2.497 178.560 176.094 -0.051 0.000 1.051 164 V CA 2.078 64.368 62.300 -0.016 0.000 1.036 164 V CB -1.037 30.812 31.823 0.045 0.000 0.654 164 V HN 0.603 nan 8.190 nan 0.000 0.451 165 N N -0.101 118.584 118.700 -0.025 0.000 2.166 165 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 165 N C 1.949 177.401 175.510 -0.096 0.000 1.019 165 N CA 1.462 54.480 53.050 -0.053 0.000 0.856 165 N CB -0.173 38.283 38.487 -0.052 0.000 0.993 165 N HN 0.346 nan 8.380 nan 0.000 0.426 166 S N 0.838 116.488 115.700 -0.084 0.000 2.395 166 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 166 S C 1.836 176.371 174.600 -0.108 0.000 1.027 166 S CA 0.263 58.406 58.200 -0.095 0.000 0.965 166 S CB -0.081 63.107 63.200 -0.020 0.000 0.812 166 S HN 0.272 nan 8.310 nan 0.000 0.482 167 L N 1.391 122.533 121.223 -0.135 0.000 2.027 167 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 167 L C 1.980 178.747 176.870 -0.172 0.000 1.074 167 L CA 1.418 56.140 54.840 -0.198 0.000 0.745 167 L CB -0.418 41.416 42.059 -0.374 0.000 0.898 167 L HN 0.340 nan 8.230 nan 0.000 0.433 168 L N -0.532 120.617 121.223 -0.123 0.000 2.046 168 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 168 L C 2.814 179.705 176.870 0.035 0.000 1.077 168 L CA 1.287 56.122 54.840 -0.008 0.000 0.747 168 L CB -0.510 41.558 42.059 0.014 0.000 0.896 168 L HN 0.253 nan 8.230 nan 0.000 0.432 169 R N -0.166 120.271 120.500 -0.105 0.000 2.092 169 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 169 R C 2.298 178.493 176.300 -0.176 0.000 1.119 169 R CA 1.278 57.218 56.100 -0.268 0.000 0.970 169 R CB -0.363 29.507 30.300 -0.717 0.000 0.864 169 R HN 0.333 nan 8.270 nan 0.000 0.440 170 I N 0.718 121.230 120.570 -0.095 0.000 2.546 170 I HA -0.186 3.984 4.170 -0.000 0.000 0.255 170 I C 1.322 177.528 176.117 0.148 0.000 1.163 170 I CA 0.599 61.923 61.300 0.040 0.000 1.457 170 I CB 0.202 38.236 38.000 0.057 0.000 1.092 170 I HN 0.115 nan 8.210 nan 0.000 0.434 171 L N 0.608 121.872 121.223 0.067 0.000 2.376 171 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 171 L C 2.604 179.583 176.870 0.182 0.000 1.133 171 L CA 1.924 56.776 54.840 0.020 0.000 0.816 171 L CB -1.386 40.438 42.059 -0.391 0.000 0.933 171 L HN 0.380 nan 8.230 nan 0.000 0.449 172 T N -3.476 111.269 114.554 0.319 0.000 3.098 172 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 172 T C 1.567 176.379 174.700 0.187 0.000 1.145 172 T CA 0.375 62.678 62.100 0.339 0.000 1.092 172 T CB -0.272 68.790 68.868 0.322 0.000 0.908 172 T HN 0.312 nan 8.240 nan 0.000 0.526 173 R N -0.244 120.318 120.500 0.104 0.000 2.317 173 R HA 0.342 4.682 4.340 -0.000 0.000 0.208 173 R C -0.339 175.660 176.300 -0.502 0.000 0.914 173 R CA -0.006 55.989 56.100 -0.174 0.000 1.060 173 R CB -0.210 29.929 30.300 -0.268 0.000 1.015 173 R HN 0.422 nan 8.270 nan 0.000 0.498 174 F N 0.079 120.055 119.950 0.043 0.000 2.712 174 F HA 0.475 5.002 4.527 -0.000 0.000 0.367 174 F C 0.515 176.320 175.800 0.008 0.000 1.132 174 F CA -1.316 56.696 58.000 0.019 0.000 1.066 174 F CB 0.928 39.926 39.000 -0.004 0.000 1.416 174 F HN -0.409 nan 8.300 nan 0.000 0.515 175 R N 1.043 121.675 120.500 0.220 0.000 2.724 175 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 175 R C -2.788 173.544 176.300 0.052 0.000 1.481 175 R CA -2.222 53.946 56.100 0.112 0.000 1.652 175 R CB -0.058 30.301 30.300 0.097 0.000 1.175 175 R HN 0.051 nan 8.270 nan 0.000 0.613 176 P HA -0.040 nan 4.420 nan 0.000 0.265 176 P C 0.363 177.666 177.300 0.005 0.000 1.193 176 P CA -0.034 63.030 63.100 -0.059 0.000 0.765 176 P CB 1.043 32.513 31.700 -0.384 0.000 0.823 177 K N 1.552 121.971 120.400 0.032 0.000 2.032 177 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 177 K C 0.376 176.991 176.600 0.026 0.000 1.048 177 K CA 1.299 57.601 56.287 0.025 0.000 0.927 177 K CB -0.091 32.413 32.500 0.006 0.000 0.712 177 K HN 0.354 nan 8.250 nan 0.000 0.441 178 L N -0.828 120.416 121.223 0.034 0.000 2.643 178 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 178 L C -2.029 174.858 176.870 0.029 0.000 0.931 178 L CA -0.513 54.318 54.840 -0.015 0.000 0.895 178 L CB 2.100 44.077 42.059 -0.138 0.000 1.430 178 L HN -0.266 nan 8.230 nan 0.000 0.419 179 V N 5.080 125.004 119.914 0.017 0.000 2.326 179 V HA 0.403 4.523 4.120 -0.000 0.000 0.281 179 V C -0.763 175.355 176.094 0.040 0.000 1.015 179 V CA -0.425 61.931 62.300 0.093 0.000 0.823 179 V CB 0.987 32.884 31.823 0.124 0.000 1.009 179 V HN 0.615 nan 8.190 nan 0.000 0.436 180 Y N 4.853 125.234 120.300 0.135 0.000 2.402 180 Y HA 0.313 4.863 4.550 -0.000 0.000 0.333 180 Y C 0.169 176.135 175.900 0.110 0.000 1.076 180 Y CA -0.448 57.718 58.100 0.109 0.000 1.299 180 Y CB 0.802 39.318 38.460 0.094 0.000 1.197 180 Y HN 0.351 nan 8.280 nan 0.000 0.517 181 L N 6.358 127.725 121.223 0.239 0.000 2.272 181 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 181 L C -0.489 176.493 176.870 0.187 0.000 1.045 181 L CA -0.747 54.197 54.840 0.173 0.000 0.842 181 L CB 0.014 42.139 42.059 0.110 0.000 1.224 181 L HN 0.524 nan 8.230 nan 0.000 0.430 182 I N 3.175 123.864 120.570 0.197 0.000 2.371 182 I HA 0.432 4.602 4.170 -0.000 0.000 0.282 182 I C 0.079 176.341 176.117 0.241 0.000 1.031 182 I CA 0.012 61.449 61.300 0.228 0.000 1.180 182 I CB 0.892 39.025 38.000 0.222 0.000 1.336 182 I HN 0.619 nan 8.210 nan 0.000 0.467 183 S N 6.339 122.143 115.700 0.174 0.000 2.607 183 S HA 0.691 5.161 4.470 -0.000 0.000 0.273 183 S C -3.030 171.508 174.600 -0.102 0.000 1.148 183 S CA -1.529 56.611 58.200 -0.101 0.000 0.833 183 S CB 2.124 65.288 63.200 -0.061 0.000 1.130 183 S HN 0.187 nan 8.310 nan 0.000 0.470 184 P HA 0.180 nan 4.420 nan 0.000 0.272 184 P C 0.372 177.679 177.300 0.012 0.000 1.240 184 P CA -0.167 62.915 63.100 -0.030 0.000 0.791 184 P CB 0.581 32.285 31.700 0.007 0.000 0.978 185 Q N 0.486 120.324 119.800 0.064 0.000 2.096 185 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 185 Q C 1.732 177.732 176.000 0.000 0.000 0.982 185 Q CA 1.460 57.289 55.803 0.043 0.000 0.850 185 Q CB -0.663 28.114 28.738 0.065 0.000 0.901 185 Q HN 0.404 nan 8.270 nan 0.000 0.422 186 L N 0.306 121.521 121.223 -0.014 0.000 2.083 186 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 186 L C 1.446 178.251 176.870 -0.109 0.000 1.083 186 L CA 1.333 56.125 54.840 -0.080 0.000 0.752 186 L CB -0.508 41.441 42.059 -0.184 0.000 0.899 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 L N 0.244 121.403 121.223 -0.107 0.000 2.978 187 L HA 0.172 4.512 4.340 -0.000 0.000 0.239 187 L C 0.637 177.444 176.870 -0.105 0.000 1.293 187 L CA -0.211 54.563 54.840 -0.110 0.000 1.085 187 L CB -0.117 41.896 42.059 -0.077 0.000 1.432 187 L HN 0.085 nan 8.230 nan 0.000 0.512 188 R N 0.694 121.135 120.500 -0.099 0.000 2.531 188 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 188 R C 0.428 176.671 176.300 -0.095 0.000 1.070 188 R CA -0.335 55.723 56.100 -0.068 0.000 1.112 188 R CB 1.302 31.578 30.300 -0.041 0.000 1.049 188 R HN 0.251 nan 8.270 nan 0.000 0.508 189 A N 2.974 125.758 122.820 -0.059 0.000 2.498 189 A HA 0.072 4.391 4.320 -0.000 0.000 0.239 189 A C 0.078 177.619 177.584 -0.072 0.000 1.068 189 A CA 0.077 52.075 52.037 -0.065 0.000 0.766 189 A CB 0.252 19.232 19.000 -0.032 0.000 1.003 189 A HN 0.688 nan 8.150 nan 0.000 0.497 190 R N 1.226 121.676 120.500 -0.083 0.000 2.594 190 R HA 0.093 4.433 4.340 -0.000 0.000 0.272 190 R C 1.245 177.518 176.300 -0.044 0.000 1.074 190 R CA -0.223 55.834 56.100 -0.072 0.000 1.105 190 R CB 0.627 30.886 30.300 -0.069 0.000 1.008 190 R HN 0.898 nan 8.270 nan 0.000 0.472 191 K N 1.716 122.094 120.400 -0.037 0.000 2.059 191 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 191 K C 1.838 178.425 176.600 -0.023 0.000 1.050 191 K CA 1.722 57.992 56.287 -0.028 0.000 0.927 191 K CB 0.041 32.527 32.500 -0.023 0.000 0.714 191 K HN 0.522 nan 8.250 nan 0.000 0.447 192 E N 1.038 121.229 120.200 -0.015 0.000 2.085 192 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 192 E C 1.949 178.551 176.600 0.005 0.000 0.994 192 E CA 1.082 57.480 56.400 -0.003 0.000 0.801 192 E CB -0.115 29.590 29.700 0.008 0.000 0.743 192 E HN 0.313 nan 8.360 nan 0.000 0.453 193 I N 0.977 121.549 120.570 0.003 0.000 2.286 193 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 193 I C 2.454 178.559 176.117 -0.020 0.000 1.104 193 I CA 0.645 61.950 61.300 0.009 0.000 1.397 193 I CB -0.538 37.464 38.000 0.004 0.000 1.072 193 I HN 0.167 nan 8.210 nan 0.000 0.417 194 L N 0.221 121.421 121.223 -0.038 0.000 2.079 194 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 194 L C 1.946 178.771 176.870 -0.075 0.000 1.081 194 L CA 1.330 56.130 54.840 -0.067 0.000 0.752 194 L CB -0.805 41.220 42.059 -0.057 0.000 0.896 194 L HN 0.227 nan 8.230 nan 0.000 0.433 195 D N 0.023 120.393 120.400 -0.049 0.000 2.310 195 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 195 D C 1.909 178.179 176.300 -0.049 0.000 0.965 195 D CA 0.851 54.822 54.000 -0.049 0.000 0.879 195 D CB 0.073 40.853 40.800 -0.033 0.000 0.921 195 D HN 0.493 nan 8.370 nan 0.000 0.510 196 E N 0.045 120.226 120.200 -0.031 0.000 2.158 196 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 196 E C 0.690 177.264 176.600 -0.043 0.000 0.982 196 E CA 0.112 56.509 56.400 -0.005 0.000 0.823 196 E CB 0.281 30.040 29.700 0.098 0.000 0.766 196 E HN 0.249 nan 8.360 nan 0.000 0.468 197 L N 2.413 123.554 121.223 -0.138 0.000 2.452 197 L HA 0.064 4.404 4.340 -0.000 0.000 0.267 197 L C 0.792 177.488 176.870 -0.290 0.000 1.188 197 L CA -0.326 54.320 54.840 -0.323 0.000 0.821 197 L CB 0.180 41.844 42.059 -0.658 0.000 1.102 197 L HN 0.162 nan 8.230 nan 0.000 0.470 198 N N 1.111 119.646 118.700 -0.276 0.000 2.282 198 N HA 0.081 4.821 4.740 -0.000 0.000 0.240 198 N C -0.840 174.663 175.510 -0.012 0.000 1.182 198 N CA -0.379 52.615 53.050 -0.093 0.000 0.874 198 N CB 0.156 38.653 38.487 0.017 0.000 1.126 198 N HN 0.602 nan 8.380 nan 0.000 0.516 199 Y N -2.350 117.948 120.300 -0.003 0.000 2.588 199 Y HA 0.858 5.408 4.550 -0.000 0.000 0.343 199 Y C -2.975 172.909 175.900 -0.027 0.000 1.065 199 Y CA -2.582 55.512 58.100 -0.011 0.000 1.038 199 Y CB 0.296 38.750 38.460 -0.010 0.000 1.297 199 Y HN -0.245 nan 8.280 nan 0.000 0.467 200 P HA 0.484 nan 4.420 nan 0.000 0.277 200 P C -1.295 176.065 177.300 0.100 0.000 1.240 200 P CA -0.485 62.658 63.100 0.073 0.000 0.798 200 P CB 1.802 33.522 31.700 0.033 0.000 0.979 201 V N 1.703 121.616 119.914 -0.001 0.000 3.012 201 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 201 V C -0.897 175.160 176.094 -0.062 0.000 1.166 201 V CA -0.612 61.679 62.300 -0.014 0.000 0.974 201 V CB 2.518 34.332 31.823 -0.015 0.000 1.040 201 V HN 0.600 nan 8.190 nan 0.000 0.428 202 K N 3.297 123.652 120.400 -0.076 0.000 2.553 202 K HA 0.556 4.875 4.320 -0.000 0.000 0.250 202 K C -0.944 175.710 176.600 0.090 0.000 0.953 202 K CA -0.593 55.682 56.287 -0.020 0.000 0.800 202 K CB 2.251 34.707 32.500 -0.073 0.000 1.243 202 K HN 0.729 nan 8.250 nan 0.000 0.435 203 E N 1.767 122.021 120.200 0.090 0.000 2.331 203 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 203 E C -1.141 175.548 176.600 0.148 0.000 1.036 203 E CA -0.465 56.003 56.400 0.114 0.000 0.864 203 E CB 1.724 31.468 29.700 0.073 0.000 1.035 203 E HN 0.269 nan 8.360 nan 0.000 0.408 204 V N 2.707 122.721 119.914 0.167 0.000 3.077 204 V HA 0.049 4.169 4.120 -0.000 0.000 0.299 204 V C -0.004 176.191 176.094 0.169 0.000 1.276 204 V CA -0.562 61.835 62.300 0.162 0.000 0.993 204 V CB 2.074 34.008 31.823 0.185 0.000 1.076 204 V HN 0.790 nan 8.190 nan 0.000 0.434 205 E N 1.789 122.081 120.200 0.154 0.000 2.276 205 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 205 E C 0.310 177.011 176.600 0.168 0.000 0.983 205 E CA 0.347 56.871 56.400 0.207 0.000 0.861 205 E CB 0.434 30.243 29.700 0.181 0.000 0.817 205 E HN 0.621 nan 8.360 nan 0.000 0.485 206 N N 0.581 119.329 118.700 0.080 0.000 2.354 206 N HA 0.095 4.835 4.740 -0.000 0.000 0.287 206 N C -2.079 173.432 175.510 0.001 0.000 1.016 206 N CA -1.801 51.254 53.050 0.009 0.000 0.871 206 N CB 1.773 40.277 38.487 0.028 0.000 1.299 206 N HN -0.298 nan 8.380 nan 0.000 0.482 207 P HA -0.049 nan 4.420 nan 0.000 0.221 207 P C 0.848 178.041 177.300 -0.177 0.000 1.150 207 P CA 0.993 64.006 63.100 -0.145 0.000 0.800 207 P CB 0.014 31.579 31.700 -0.226 0.000 0.787 208 F N 0.960 120.853 119.950 -0.096 0.000 2.333 208 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 208 F C 2.597 178.350 175.800 -0.078 0.000 1.083 208 F CA 1.046 58.998 58.000 -0.080 0.000 1.395 208 F CB -0.733 38.224 39.000 -0.071 0.000 1.056 208 F HN -0.015 nan 8.300 nan 0.000 0.529 209 E N 0.492 120.736 120.200 0.073 0.000 2.118 209 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 209 E C 1.643 178.208 176.600 -0.058 0.000 0.992 209 E CA 1.996 58.404 56.400 0.013 0.000 0.804 209 E CB 0.087 29.793 29.700 0.010 0.000 0.741 209 E HN 0.358 nan 8.360 nan 0.000 0.458 210 V N -2.320 117.495 119.914 -0.165 0.000 3.337 210 V HA 0.114 4.234 4.120 -0.000 0.000 0.307 210 V C 1.625 177.563 176.094 -0.260 0.000 1.505 210 V CA -0.187 61.940 62.300 -0.289 0.000 1.072 210 V CB 0.127 31.506 31.823 -0.739 0.000 0.929 210 V HN 0.027 nan 8.190 nan 0.000 0.455 211 I N 4.396 124.848 120.570 -0.197 0.000 2.381 211 I HA -0.255 3.915 4.170 -0.000 0.000 0.255 211 I C 2.397 178.450 176.117 -0.107 0.000 1.140 211 I CA 2.315 63.510 61.300 -0.176 0.000 1.404 211 I CB -0.377 37.487 38.000 -0.228 0.000 1.075 211 I HN 0.688 nan 8.210 nan 0.000 0.433 212 N N -0.168 118.488 118.700 -0.073 0.000 2.459 212 N HA -0.189 4.551 4.740 -0.000 0.000 0.181 212 N C 1.490 176.987 175.510 -0.021 0.000 1.046 212 N CA 1.074 54.105 53.050 -0.031 0.000 0.904 212 N CB -0.457 38.025 38.487 -0.009 0.000 0.964 212 N HN 0.565 nan 8.380 nan 0.000 0.444 213 E N 0.582 120.762 120.200 -0.034 0.000 2.452 213 E HA 0.040 4.390 4.350 -0.000 0.000 0.197 213 E C 0.148 176.753 176.600 0.009 0.000 1.022 213 E CA -0.187 56.217 56.400 0.005 0.000 0.890 213 E CB 0.796 30.523 29.700 0.045 0.000 0.918 213 E HN 0.249 nan 8.360 nan 0.000 0.496 214 V N -0.098 119.804 119.914 -0.020 0.000 2.439 214 V HA 0.148 4.268 4.120 -0.000 0.000 0.282 214 V C 0.514 176.575 176.094 -0.055 0.000 1.039 214 V CA -0.486 61.802 62.300 -0.021 0.000 0.913 214 V CB 1.677 33.498 31.823 -0.004 0.000 0.983 214 V HN -0.056 nan 8.190 nan 0.000 0.460 215 D N 3.727 124.032 120.400 -0.157 0.000 2.123 215 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 215 D C 0.458 176.711 176.300 -0.078 0.000 0.976 215 D CA 1.458 55.335 54.000 -0.205 0.000 0.831 215 D CB 0.493 40.904 40.800 -0.648 0.000 0.974 215 D HN 0.497 nan 8.370 nan 0.000 0.469 216 V N 1.820 121.598 119.914 -0.226 0.000 2.577 216 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 216 V C -0.431 175.678 176.094 0.025 0.000 1.042 216 V CA -0.715 61.525 62.300 -0.101 0.000 0.872 216 V CB 3.060 34.711 31.823 -0.286 0.000 0.998 216 V HN 0.037 nan 8.190 nan 0.000 0.423 217 L N 5.270 126.551 121.223 0.096 0.000 2.325 217 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 217 L C -1.775 175.222 176.870 0.210 0.000 1.004 217 L CA -0.637 54.282 54.840 0.133 0.000 0.823 217 L CB 1.578 43.671 42.059 0.057 0.000 1.236 217 L HN 0.820 nan 8.230 nan 0.000 0.415 218 Y N 4.724 125.097 120.300 0.121 0.000 2.326 218 Y HA 0.497 5.047 4.550 0.000 0.000 0.331 218 Y C -1.103 174.875 175.900 0.130 0.000 0.962 218 Y CA -0.510 57.670 58.100 0.133 0.000 1.167 218 Y CB 1.838 40.388 38.460 0.150 0.000 1.148 218 Y HN 0.327 nan 8.280 nan 0.000 0.463 219 V N 6.257 126.161 119.914 -0.017 0.000 2.581 219 V HA 0.728 4.848 4.120 -0.000 0.000 0.303 219 V C -0.821 175.359 176.094 0.144 0.000 1.041 219 V CA -0.097 62.250 62.300 0.079 0.000 0.907 219 V CB 2.071 33.896 31.823 0.005 0.000 0.994 219 V HN 0.903 nan 8.190 nan 0.000 0.442 220 T N 3.728 118.388 114.554 0.177 0.000 2.841 220 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 220 T C -0.211 174.588 174.700 0.165 0.000 1.000 220 T CA -0.752 61.467 62.100 0.199 0.000 0.977 220 T CB 1.260 70.240 68.868 0.187 0.000 0.979 220 T HN 0.779 nan 8.240 nan 0.000 0.446 221 R N 1.839 122.446 120.500 0.179 0.000 2.583 221 R HA 0.175 4.515 4.340 -0.000 0.000 0.274 221 R C -0.058 176.333 176.300 0.152 0.000 0.998 221 R CA 0.028 56.210 56.100 0.137 0.000 1.081 221 R CB 0.107 30.486 30.300 0.132 0.000 0.940 221 R HN 0.630 nan 8.270 nan 0.000 0.413 222 I N 4.127 124.806 120.570 0.183 0.000 2.365 222 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 222 I C 0.132 176.417 176.117 0.280 0.000 1.004 222 I CA -0.293 61.160 61.300 0.255 0.000 1.311 222 I CB 1.631 39.824 38.000 0.323 0.000 1.401 222 I HN 0.486 nan 8.210 nan 0.000 0.491 223 Q N 3.673 123.598 119.800 0.209 0.000 2.282 223 Q HA 0.300 4.640 4.340 -0.000 0.000 0.260 223 Q C 1.066 177.027 176.000 -0.064 0.000 0.964 223 Q CA -0.360 55.475 55.803 0.053 0.000 0.880 223 Q CB 2.090 30.840 28.738 0.021 0.000 1.286 223 Q HN 0.700 nan 8.270 nan 0.000 0.445 224 K N 1.890 121.968 120.400 -0.537 0.000 2.113 224 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 224 K C 0.876 177.361 176.600 -0.192 0.000 1.047 224 K CA 1.851 57.631 56.287 -0.846 0.000 0.928 224 K CB -0.518 31.500 32.500 -0.803 0.000 0.716 224 K HN 0.699 nan 8.250 nan 0.000 0.446 225 E N -0.336 119.791 120.200 -0.121 0.000 2.301 225 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 225 E C 0.489 177.056 176.600 -0.055 0.000 1.171 225 E CA 0.241 56.598 56.400 -0.073 0.000 1.142 225 E CB 0.267 29.921 29.700 -0.078 0.000 1.218 225 E HN 0.518 nan 8.360 nan 0.000 0.448 226 R N -0.621 119.881 120.500 0.005 0.000 2.494 226 R HA 0.283 4.623 4.340 -0.000 0.000 0.400 226 R C -1.259 174.939 176.300 -0.170 0.000 0.856 226 R CA -0.069 55.974 56.100 -0.094 0.000 1.112 226 R CB 0.236 30.471 30.300 -0.108 0.000 1.697 226 R HN -0.010 nan 8.270 nan 0.000 0.544 227 F N -1.872 118.072 119.950 -0.009 0.000 2.611 227 F HA 0.465 4.992 4.527 0.000 0.000 0.324 227 F C 1.670 177.490 175.800 0.034 0.000 1.061 227 F CA -0.367 57.656 58.000 0.039 0.000 0.954 227 F CB 1.359 40.407 39.000 0.080 0.000 1.301 227 F HN -0.159 nan 8.300 nan 0.000 0.482 228 V N 0.265 120.344 119.914 0.276 0.000 2.215 228 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 228 V C 0.293 176.479 176.094 0.154 0.000 1.054 228 V CA 2.666 65.070 62.300 0.173 0.000 1.012 228 V CB -0.605 31.322 31.823 0.173 0.000 0.639 228 V HN 0.707 nan 8.190 nan 0.000 0.448 229 D N -3.697 116.808 120.400 0.176 0.000 2.579 229 D HA 0.254 4.894 4.640 -0.000 0.000 0.257 229 D C 0.527 176.898 176.300 0.119 0.000 1.176 229 D CA -0.065 54.007 54.000 0.119 0.000 0.914 229 D CB 1.242 42.091 40.800 0.080 0.000 1.431 229 D HN 0.409 nan 8.370 nan 0.000 0.454 230 E N -0.306 119.943 120.200 0.081 0.000 2.160 230 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 230 E C 1.550 178.196 176.600 0.077 0.000 0.991 230 E CA 1.076 57.525 56.400 0.083 0.000 0.810 230 E CB -0.023 29.713 29.700 0.060 0.000 0.742 230 E HN 0.452 nan 8.360 nan 0.000 0.466 231 M N 0.171 119.800 119.600 0.048 0.000 2.296 231 M HA -0.129 4.351 4.480 -0.000 0.000 0.265 231 M C 2.090 178.383 176.300 -0.012 0.000 1.064 231 M CA 0.949 56.261 55.300 0.019 0.000 1.109 231 M CB 0.093 32.707 32.600 0.024 0.000 1.396 231 M HN -0.035 nan 8.290 nan 0.000 0.430 232 E N -0.185 120.015 120.200 0.001 0.000 2.076 232 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 232 E C 1.673 178.120 176.600 -0.255 0.000 0.979 232 E CA 1.177 57.567 56.400 -0.018 0.000 0.807 232 E CB -0.359 29.429 29.700 0.147 0.000 0.761 232 E HN 0.566 nan 8.360 nan 0.000 0.454 233 Y N 1.816 121.746 120.300 -0.616 0.000 2.097 233 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 233 Y C 1.939 177.613 175.900 -0.377 0.000 1.152 233 Y CA 2.181 59.750 58.100 -0.886 0.000 1.136 233 Y CB -0.002 37.997 38.460 -0.767 0.000 0.975 233 Y HN -0.019 nan 8.280 nan 0.000 0.498 234 E N 0.688 120.707 120.200 -0.301 0.000 2.160 234 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 234 E C 2.003 178.450 176.600 -0.254 0.000 0.991 234 E CA 1.333 57.546 56.400 -0.312 0.000 0.810 234 E CB -0.305 29.335 29.700 -0.099 0.000 0.742 234 E HN 0.532 nan 8.360 nan 0.000 0.466 235 K N -0.137 120.156 120.400 -0.180 0.000 2.217 235 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 235 K C 1.644 178.188 176.600 -0.094 0.000 1.051 235 K CA 0.530 56.754 56.287 -0.106 0.000 0.952 235 K CB 0.176 32.647 32.500 -0.048 0.000 0.736 235 K HN -0.034 nan 8.250 nan 0.000 0.453 236 I N 0.796 121.285 120.570 -0.135 0.000 3.300 236 I HA -0.103 4.067 4.170 -0.000 0.000 0.279 236 I C 1.764 177.894 176.117 0.022 0.000 1.172 236 I CA 0.596 61.905 61.300 0.016 0.000 1.431 236 I CB -0.107 37.938 38.000 0.075 0.000 1.240 236 I HN 0.030 nan 8.210 nan 0.000 0.453 237 K N 0.818 121.069 120.400 -0.248 0.000 2.148 237 K HA -0.238 4.081 4.320 -0.000 0.000 0.213 237 K C 1.988 178.548 176.600 -0.067 0.000 1.050 237 K CA 2.149 58.283 56.287 -0.254 0.000 0.932 237 K CB -1.472 30.572 32.500 -0.759 0.000 0.717 237 K HN 0.307 nan 8.250 nan 0.000 0.462 238 G N 0.675 109.414 108.800 -0.100 0.000 2.450 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 238 G C 1.477 176.354 174.900 -0.040 0.000 1.130 238 G CA 0.959 46.021 45.100 -0.063 0.000 0.760 238 G HN 0.572 nan 8.290 nan 0.000 0.557 239 S N -1.334 114.320 115.700 -0.077 0.000 2.582 239 S HA 0.344 4.814 4.470 -0.000 0.000 0.234 239 S C 0.656 174.944 174.600 -0.519 0.000 0.961 239 S CA -0.634 57.431 58.200 -0.225 0.000 0.953 239 S CB -0.211 62.822 63.200 -0.279 0.000 0.800 239 S HN 0.377 nan 8.310 nan 0.000 0.471 240 Y N 0.822 121.135 120.300 0.021 0.000 2.682 240 Y HA 0.514 5.064 4.550 -0.000 0.000 0.251 240 Y C 0.403 176.298 175.900 -0.007 0.000 1.172 240 Y CA -1.018 57.094 58.100 0.020 0.000 1.186 240 Y CB 0.322 38.814 38.460 0.053 0.000 1.216 240 Y HN 0.283 nan 8.280 nan 0.000 0.540 241 I N 0.961 121.564 120.570 0.054 0.000 2.519 241 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 241 I C 0.043 176.137 176.117 -0.038 0.000 1.047 241 I CA -0.786 60.514 61.300 0.000 0.000 1.381 241 I CB 1.352 39.346 38.000 -0.009 0.000 1.417 241 I HN -0.250 nan 8.210 nan 0.000 0.540 242 V N 5.719 125.594 119.914 -0.066 0.000 2.370 242 V HA 0.041 4.161 4.120 -0.000 0.000 0.257 242 V C 0.702 176.766 176.094 -0.051 0.000 1.064 242 V CA -0.171 62.083 62.300 -0.077 0.000 0.975 242 V CB 0.261 32.034 31.823 -0.083 0.000 1.067 242 V HN 0.904 nan 8.190 nan 0.000 0.485 243 S N 4.903 120.583 115.700 -0.033 0.000 2.632 243 S HA 0.379 4.849 4.470 -0.000 0.000 0.271 243 S C 0.899 175.506 174.600 0.012 0.000 1.260 243 S CA -0.682 57.522 58.200 0.008 0.000 1.010 243 S CB 1.517 64.751 63.200 0.058 0.000 0.965 243 S HN 0.444 nan 8.310 nan 0.000 0.534 244 L N 1.244 122.483 121.223 0.025 0.000 2.079 244 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 244 L C 1.436 178.330 176.870 0.040 0.000 1.081 244 L CA 2.175 57.032 54.840 0.029 0.000 0.752 244 L CB -1.357 40.720 42.059 0.029 0.000 0.896 244 L HN 0.843 nan 8.230 nan 0.000 0.433 245 D N -0.898 119.545 120.400 0.072 0.000 2.144 245 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 245 D C 2.080 178.461 176.300 0.134 0.000 0.978 245 D CA 1.326 55.399 54.000 0.122 0.000 0.833 245 D CB -0.487 40.415 40.800 0.171 0.000 0.961 245 D HN 0.367 nan 8.370 nan 0.000 0.470 246 L N 0.615 121.860 121.223 0.038 0.000 2.109 246 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 246 L C 2.118 178.901 176.870 -0.145 0.000 1.086 246 L CA 1.298 55.995 54.840 -0.239 0.000 0.760 246 L CB -0.675 41.084 42.059 -0.501 0.000 0.910 246 L HN 0.031 nan 8.230 nan 0.000 0.437 247 A N -0.112 122.668 122.820 -0.067 0.000 1.917 247 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 247 A C 2.045 179.619 177.584 -0.016 0.000 1.182 247 A CA 2.095 54.112 52.037 -0.034 0.000 0.633 247 A CB -0.815 18.182 19.000 -0.006 0.000 0.819 247 A HN 0.622 nan 8.150 nan 0.000 0.448 248 N N -0.232 118.471 118.700 0.005 0.000 2.396 248 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 248 N C 1.005 176.526 175.510 0.019 0.000 1.028 248 N CA 0.862 53.922 53.050 0.017 0.000 0.893 248 N CB -0.087 38.418 38.487 0.031 0.000 0.967 248 N HN 0.383 nan 8.380 nan 0.000 0.440 249 K N 0.238 120.650 120.400 0.020 0.000 2.487 249 K HA 0.166 4.486 4.320 -0.000 0.000 0.192 249 K C 0.681 177.274 176.600 -0.011 0.000 1.027 249 K CA 0.058 56.358 56.287 0.022 0.000 1.054 249 K CB 0.080 32.618 32.500 0.063 0.000 0.824 249 K HN 0.282 nan 8.250 nan 0.000 0.510 250 M N 1.134 120.720 119.600 -0.024 0.000 2.288 250 M HA 0.137 4.617 4.480 -0.000 0.000 0.334 250 M C 0.537 176.837 176.300 0.000 0.000 1.150 250 M CA -0.141 55.146 55.300 -0.022 0.000 1.118 250 M CB 0.839 33.424 32.600 -0.025 0.000 1.501 250 M HN -0.174 nan 8.290 nan 0.000 0.462 251 K N 1.188 121.594 120.400 0.010 0.000 2.402 251 K HA -0.091 4.229 4.320 -0.000 0.000 0.265 251 K C 0.874 177.493 176.600 0.033 0.000 0.978 251 K CA 0.302 56.604 56.287 0.025 0.000 0.913 251 K CB 0.377 32.899 32.500 0.037 0.000 0.954 251 K HN 0.588 nan 8.250 nan 0.000 0.511 252 K N 1.201 121.620 120.400 0.032 0.000 2.103 252 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 252 K C 0.879 177.506 176.600 0.045 0.000 1.048 252 K CA 1.897 58.201 56.287 0.028 0.000 0.930 252 K CB 0.051 32.563 32.500 0.019 0.000 0.716 252 K HN 0.451 nan 8.250 nan 0.000 0.444 253 D N -0.045 120.405 120.400 0.082 0.000 2.363 253 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 253 D C -0.547 175.894 176.300 0.234 0.000 1.093 253 D CA -0.011 54.067 54.000 0.131 0.000 0.837 253 D CB 0.468 41.340 40.800 0.119 0.000 0.948 253 D HN -0.040 nan 8.370 nan 0.000 0.507 254 S N -0.251 115.548 115.700 0.165 0.000 2.652 254 S HA 0.559 5.029 4.470 -0.000 0.000 0.270 254 S C 0.209 174.824 174.600 0.025 0.000 1.243 254 S CA -0.698 57.615 58.200 0.189 0.000 0.999 254 S CB 1.078 64.339 63.200 0.100 0.000 0.973 254 S HN 0.285 nan 8.310 nan 0.000 0.544 255 I N -0.954 119.631 120.570 0.026 0.000 2.730 255 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 255 I C -1.475 174.640 176.117 -0.003 0.000 1.089 255 I CA -1.117 60.124 61.300 -0.099 0.000 1.041 255 I CB 1.599 39.435 38.000 -0.273 0.000 1.235 255 I HN 0.457 nan 8.210 nan 0.000 0.423 256 I N 5.547 126.112 120.570 -0.008 0.000 2.378 256 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 256 I C -0.650 175.542 176.117 0.126 0.000 0.992 256 I CA -0.553 60.790 61.300 0.072 0.000 1.154 256 I CB 1.889 39.955 38.000 0.111 0.000 1.315 256 I HN 0.413 nan 8.210 nan 0.000 0.448 257 L N 5.585 126.884 121.223 0.128 0.000 2.370 257 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 257 L C -1.235 175.591 176.870 -0.073 0.000 1.002 257 L CA -0.867 54.025 54.840 0.086 0.000 0.818 257 L CB 2.287 44.428 42.059 0.137 0.000 1.325 257 L HN 0.592 nan 8.230 nan 0.000 0.418 258 H N 3.167 122.087 119.070 -0.250 0.000 3.128 258 H HA 0.336 4.892 4.556 -0.000 0.000 0.336 258 H C -2.795 172.359 175.328 -0.290 0.000 1.026 258 H CA -1.111 54.688 56.048 -0.415 0.000 1.376 258 H CB 2.660 32.171 29.762 -0.418 0.000 1.882 258 H HN 0.163 nan 8.280 nan 0.000 0.479 259 P HA 0.081 nan 4.420 nan 0.000 0.280 259 P C -0.507 176.456 177.300 -0.562 0.000 1.300 259 P CA -0.448 62.369 63.100 -0.471 0.000 0.785 259 P CB 0.794 32.329 31.700 -0.275 0.000 0.874 260 L N 6.920 127.981 121.223 -0.269 0.000 2.476 260 L HA 0.377 4.717 4.340 -0.000 0.000 0.255 260 L C -1.422 175.427 176.870 -0.035 0.000 1.218 260 L CA -1.879 52.895 54.840 -0.110 0.000 0.819 260 L CB -0.978 41.067 42.059 -0.022 0.000 1.119 260 L HN 0.352 nan 8.230 nan 0.000 0.485 261 P HA 0.296 nan 4.420 nan 0.000 0.276 261 P C -1.315 176.065 177.300 0.134 0.000 1.252 261 P CA -0.596 62.546 63.100 0.070 0.000 0.802 261 P CB 0.762 32.505 31.700 0.072 0.000 1.035 262 R N -0.185 120.369 120.500 0.091 0.000 2.787 262 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 262 R C 0.031 176.332 176.300 0.002 0.000 0.993 262 R CA -0.884 55.228 56.100 0.019 0.000 0.993 262 R CB 0.676 30.849 30.300 -0.212 0.000 1.155 262 R HN 0.138 nan 8.270 nan 0.000 0.486 263 V N 0.683 120.585 119.914 -0.020 0.000 3.405 263 V HA 0.188 4.308 4.120 -0.000 0.000 0.211 263 V C 0.289 176.365 176.094 -0.031 0.000 1.151 263 V CA 0.268 62.565 62.300 -0.005 0.000 1.323 263 V CB -0.248 31.588 31.823 0.021 0.000 1.357 263 V HN 0.926 nan 8.190 nan 0.000 0.506 264 N N 0.310 118.989 118.700 -0.035 0.000 2.466 264 N HA 0.086 4.826 4.740 -0.000 0.000 0.272 264 N C 0.808 176.277 175.510 -0.067 0.000 1.455 264 N CA 0.022 53.045 53.050 -0.045 0.000 0.875 264 N CB 0.531 39.013 38.487 -0.009 0.000 1.372 264 N HN 0.544 nan 8.380 nan 0.000 0.492 265 E N 0.620 120.747 120.200 -0.122 0.000 2.502 265 E HA 0.043 4.393 4.350 -0.000 0.000 0.194 265 E C -0.001 176.482 176.600 -0.195 0.000 1.062 265 E CA 0.374 56.694 56.400 -0.134 0.000 0.867 265 E CB 0.674 30.284 29.700 -0.150 0.000 0.888 265 E HN 0.392 nan 8.360 nan 0.000 0.510 266 I N 2.309 122.740 120.570 -0.232 0.000 2.468 266 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 266 I C -0.640 175.404 176.117 -0.122 0.000 1.039 266 I CA -1.065 60.099 61.300 -0.227 0.000 1.074 266 I CB 1.913 39.646 38.000 -0.444 0.000 1.228 266 I HN -0.213 nan 8.210 nan 0.000 0.436 267 D N 5.768 126.132 120.400 -0.060 0.000 2.531 267 D HA -0.005 4.635 4.640 -0.000 0.000 0.239 267 D C 1.278 177.584 176.300 0.011 0.000 1.144 267 D CA 0.567 54.556 54.000 -0.017 0.000 0.869 267 D CB 0.987 41.788 40.800 0.001 0.000 1.160 267 D HN 0.411 nan 8.370 nan 0.000 0.484 268 R N 3.049 123.564 120.500 0.024 0.000 2.241 268 R HA -0.127 4.213 4.340 -0.000 0.000 0.224 268 R C 1.618 177.966 176.300 0.081 0.000 1.101 268 R CA 0.807 56.946 56.100 0.066 0.000 0.995 268 R CB 0.162 30.498 30.300 0.059 0.000 0.870 268 R HN 0.418 nan 8.270 nan 0.000 0.463 269 K N 0.159 120.592 120.400 0.055 0.000 2.217 269 K HA -0.048 4.272 4.320 -0.000 0.000 0.202 269 K C 1.844 178.483 176.600 0.065 0.000 1.051 269 K CA 0.703 57.020 56.287 0.051 0.000 0.952 269 K CB 0.151 32.671 32.500 0.033 0.000 0.736 269 K HN -0.040 nan 8.250 nan 0.000 0.453 270 V N 2.265 122.227 119.914 0.080 0.000 2.546 270 V HA -0.263 3.857 4.120 -0.000 0.000 0.254 270 V C 1.015 177.190 176.094 0.134 0.000 1.076 270 V CA 1.864 64.225 62.300 0.101 0.000 1.087 270 V CB -0.560 31.336 31.823 0.122 0.000 0.674 270 V HN 0.342 nan 8.190 nan 0.000 0.470 271 D N 0.036 120.555 120.400 0.199 0.000 2.378 271 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 271 D C 1.862 178.217 176.300 0.091 0.000 0.980 271 D CA 0.826 54.959 54.000 0.222 0.000 0.907 271 D CB -0.140 40.883 40.800 0.372 0.000 0.899 271 D HN 0.489 nan 8.370 nan 0.000 0.527 272 K N 0.075 120.508 120.400 0.055 0.000 2.354 272 K HA 0.048 4.367 4.320 -0.000 0.000 0.194 272 K C 0.902 177.501 176.600 -0.003 0.000 1.038 272 K CA 0.069 56.366 56.287 0.017 0.000 1.052 272 K CB 0.630 33.140 32.500 0.017 0.000 0.861 272 K HN 0.157 nan 8.250 nan 0.000 0.535 273 T N -0.589 113.963 114.554 -0.003 0.000 2.868 273 T HA -0.004 4.346 4.350 -0.000 0.000 0.292 273 T C 1.504 176.175 174.700 -0.048 0.000 1.028 273 T CA -0.187 61.902 62.100 -0.019 0.000 1.059 273 T CB 1.365 70.225 68.868 -0.012 0.000 0.991 273 T HN 0.164 nan 8.240 nan 0.000 0.531 274 T N -1.078 113.447 114.554 -0.049 0.000 3.035 274 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 274 T C 1.394 176.030 174.700 -0.107 0.000 1.109 274 T CA 0.333 62.392 62.100 -0.068 0.000 1.119 274 T CB -0.281 68.559 68.868 -0.046 0.000 0.900 274 T HN 0.709 nan 8.240 nan 0.000 0.503 275 K N 1.630 121.972 120.400 -0.097 0.000 2.243 275 K HA 0.341 4.661 4.320 -0.000 0.000 0.201 275 K C 1.288 177.792 176.600 -0.160 0.000 1.051 275 K CA 0.479 56.694 56.287 -0.119 0.000 0.970 275 K CB -0.241 32.222 32.500 -0.061 0.000 0.755 275 K HN 0.462 nan 8.250 nan 0.000 0.465 276 A N 2.425 125.136 122.820 -0.181 0.000 2.537 276 A HA 0.027 4.347 4.320 -0.000 0.000 0.260 276 A C 0.471 177.758 177.584 -0.494 0.000 1.082 276 A CA 0.446 52.248 52.037 -0.392 0.000 0.765 276 A CB 0.121 18.852 19.000 -0.448 0.000 1.019 276 A HN 0.013 nan 8.150 nan 0.000 0.507 277 K N 1.773 121.866 120.400 -0.511 0.000 2.533 277 K HA 0.202 4.522 4.320 -0.000 0.000 0.202 277 K C 0.359 176.788 176.600 -0.286 0.000 1.096 277 K CA 0.241 56.327 56.287 -0.336 0.000 1.056 277 K CB -0.017 32.347 32.500 -0.226 0.000 0.890 277 K HN 0.802 nan 8.250 nan 0.000 0.552 278 Y N -2.144 118.059 120.300 -0.162 0.000 2.420 278 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 278 Y C 1.502 177.234 175.900 -0.280 0.000 1.119 278 Y CA 0.147 58.103 58.100 -0.240 0.000 1.229 278 Y CB -0.625 37.637 38.460 -0.330 0.000 1.026 278 Y HN -0.180 nan 8.280 nan 0.000 0.554 279 F N 1.521 121.422 119.950 -0.081 0.000 2.102 279 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 279 F C 2.127 177.823 175.800 -0.174 0.000 1.105 279 F CA 1.504 59.457 58.000 -0.078 0.000 1.239 279 F CB -0.795 38.142 39.000 -0.105 0.000 0.991 279 F HN 0.048 nan 8.300 nan 0.000 0.474 280 E N -0.226 119.919 120.200 -0.092 0.000 2.110 280 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 280 E C 2.150 178.419 176.600 -0.552 0.000 0.988 280 E CA 1.132 57.329 56.400 -0.338 0.000 0.804 280 E CB -0.407 29.166 29.700 -0.212 0.000 0.745 280 E HN 0.447 nan 8.360 nan 0.000 0.458 281 Q N 0.324 120.010 119.800 -0.190 0.000 2.061 281 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 281 Q C 2.096 178.066 176.000 -0.049 0.000 0.984 281 Q CA 1.779 57.567 55.803 -0.025 0.000 0.846 281 Q CB -0.217 28.549 28.738 0.046 0.000 0.902 281 Q HN 0.322 nan 8.270 nan 0.000 0.421 282 A N 0.521 123.312 122.820 -0.048 0.000 2.019 282 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 282 A C 2.121 179.674 177.584 -0.052 0.000 1.164 282 A CA 1.699 53.728 52.037 -0.013 0.000 0.644 282 A CB -0.622 18.403 19.000 0.042 0.000 0.805 282 A HN 0.593 nan 8.150 nan 0.000 0.449 283 S N -1.817 113.778 115.700 -0.174 0.000 2.522 283 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 283 S C 1.440 175.944 174.600 -0.160 0.000 0.986 283 S CA 0.674 58.756 58.200 -0.196 0.000 0.929 283 S CB -0.696 62.336 63.200 -0.279 0.000 0.769 283 S HN 0.668 nan 8.310 nan 0.000 0.529 284 Y N 1.087 121.418 120.300 0.052 0.000 2.462 284 Y HA 0.311 4.861 4.550 0.000 0.000 0.261 284 Y C 2.634 178.510 175.900 -0.041 0.000 1.146 284 Y CA -0.389 57.726 58.100 0.025 0.000 1.283 284 Y CB -0.286 38.245 38.460 0.118 0.000 1.090 284 Y HN 0.417 nan 8.280 nan 0.000 0.526 285 G N 0.567 109.416 108.800 0.082 0.000 2.513 285 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 285 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 285 G C 1.662 176.521 174.900 -0.069 0.000 1.160 285 G CA 1.614 46.711 45.100 -0.005 0.000 0.767 285 G HN 0.234 nan 8.290 nan 0.000 0.571 286 V N 2.548 122.433 119.914 -0.049 0.000 2.261 286 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 286 V C 0.520 176.580 176.094 -0.057 0.000 1.047 286 V CA 2.314 64.569 62.300 -0.075 0.000 1.015 286 V CB -1.071 30.724 31.823 -0.048 0.000 0.642 286 V HN 0.352 nan 8.190 nan 0.000 0.446 287 P HA -0.089 nan 4.420 nan 0.000 0.217 287 P C 1.918 179.232 177.300 0.023 0.000 1.150 287 P CA 1.313 64.436 63.100 0.039 0.000 0.832 287 P CB -0.063 31.689 31.700 0.087 0.000 0.787 288 V N 0.673 120.546 119.914 -0.069 0.000 2.343 288 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 288 V C 2.794 178.883 176.094 -0.008 0.000 1.051 288 V CA 1.890 64.141 62.300 -0.082 0.000 1.036 288 V CB -1.060 30.705 31.823 -0.098 0.000 0.654 288 V HN 0.069 nan 8.190 nan 0.000 0.451 289 R N -0.910 119.556 120.500 -0.056 0.000 2.115 289 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 289 R C 2.324 178.647 176.300 0.038 0.000 1.100 289 R CA 1.248 57.319 56.100 -0.048 0.000 0.980 289 R CB -0.323 29.794 30.300 -0.306 0.000 0.875 289 R HN 0.433 nan 8.270 nan 0.000 0.445 290 M N 0.035 119.630 119.600 -0.009 0.000 2.144 290 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 290 M C 2.096 178.492 176.300 0.160 0.000 1.067 290 M CA 1.659 56.935 55.300 -0.039 0.000 1.095 290 M CB -0.146 32.254 32.600 -0.334 0.000 1.365 290 M HN 0.064 nan 8.290 nan 0.000 0.406 291 S N 0.542 116.396 115.700 0.256 0.000 2.371 291 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 291 S C 1.811 176.533 174.600 0.202 0.000 1.029 291 S CA 0.993 59.367 58.200 0.289 0.000 0.978 291 S CB -0.329 62.970 63.200 0.165 0.000 0.833 291 S HN 0.377 nan 8.310 nan 0.000 0.466 292 I N 1.270 121.949 120.570 0.182 0.000 2.286 292 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 292 I C 1.919 178.174 176.117 0.229 0.000 1.115 292 I CA 0.785 62.219 61.300 0.225 0.000 1.392 292 I CB -0.231 37.932 38.000 0.272 0.000 1.065 292 I HN 0.229 nan 8.210 nan 0.000 0.418 293 L N 0.172 121.538 121.223 0.239 0.000 2.156 293 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 293 L C 2.560 179.603 176.870 0.289 0.000 1.095 293 L CA 1.920 56.935 54.840 0.293 0.000 0.770 293 L CB -1.487 40.722 42.059 0.251 0.000 0.914 293 L HN 0.212 nan 8.230 nan 0.000 0.439 294 T N -0.982 113.714 114.554 0.238 0.000 2.867 294 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 294 T C 1.923 176.721 174.700 0.164 0.000 1.057 294 T CA 0.883 63.118 62.100 0.224 0.000 1.136 294 T CB 0.062 69.097 68.868 0.277 0.000 0.874 294 T HN 0.247 nan 8.240 nan 0.000 0.466 295 K N 0.453 120.937 120.400 0.140 0.000 2.155 295 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 295 K C 2.080 178.700 176.600 0.032 0.000 1.052 295 K CA 0.765 57.104 56.287 0.087 0.000 0.948 295 K CB -0.118 32.442 32.500 0.101 0.000 0.728 295 K HN 0.377 nan 8.250 nan 0.000 0.448 296 I N -0.789 119.788 120.570 0.011 0.000 2.400 296 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 296 I C 1.500 177.435 176.117 -0.302 0.000 1.109 296 I CA 1.231 62.419 61.300 -0.185 0.000 1.425 296 I CB 0.025 37.842 38.000 -0.305 0.000 1.094 296 I HN 0.070 nan 8.210 nan 0.000 0.425 297 Y N -0.574 119.747 120.300 0.035 0.000 2.498 297 Y HA 0.258 4.808 4.550 -0.000 0.000 0.259 297 Y C 2.132 178.051 175.900 0.031 0.000 1.086 297 Y CA 0.281 58.398 58.100 0.028 0.000 1.287 297 Y CB 0.362 38.841 38.460 0.032 0.000 1.146 297 Y HN 0.015 nan 8.280 nan 0.000 0.523 298 G N -0.430 108.480 108.800 0.184 0.000 3.575 298 G HA2 0.263 4.223 3.960 -0.000 0.000 0.273 298 G HA3 0.263 4.223 3.960 -0.000 0.000 0.273 298 G C 0.029 174.980 174.900 0.085 0.000 1.053 298 G CA -0.088 45.093 45.100 0.134 0.000 0.803 298 G HN 0.189 nan 8.290 nan 0.000 0.528 299 E N 0.000 120.235 120.200 0.058 0.000 2.725 299 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 299 E CA 0.000 56.421 56.400 0.035 0.000 0.976 299 E CB 0.000 29.717 29.700 0.028 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440