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 3e29_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSTALEXASR FVNRSPFNRW LGXSVLEAGE QGIVLGIKWR EELISSPEIR DATA SEQUENCE STHGGILATL VDAAGDYAVA LKTGHPVPTX DXHVDYHRVA TPGDLRAEGQ DATA SEQUENCE VIHFGKRFAT AHARVLDXDG NLVASGRALY LIR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 3 S N 1.607 117.286 115.700 -0.035 0.000 2.414 3 S HA -0.059 4.411 4.470 0.000 0.000 0.227 3 S C 1.883 176.451 174.600 -0.052 0.000 1.022 3 S CA 1.758 59.933 58.200 -0.041 0.000 0.958 3 S CB -1.090 62.089 63.200 -0.035 0.000 0.797 3 S HN 1.127 nan 8.310 nan 0.000 0.493 4 T N 0.118 114.643 114.554 -0.049 0.000 2.857 4 T HA 0.229 4.579 4.350 0.000 0.000 0.266 4 T C 2.016 176.671 174.700 -0.075 0.000 1.048 4 T CA 0.950 63.015 62.100 -0.058 0.000 1.139 4 T CB -0.796 68.046 68.868 -0.042 0.000 0.874 4 T HN 0.531 nan 8.240 nan 0.000 0.455 5 A N 1.375 124.158 122.820 -0.061 0.000 1.898 5 A HA 0.178 4.499 4.320 0.000 0.000 0.216 5 A C 2.295 179.826 177.584 -0.089 0.000 1.181 5 A CA 1.142 53.141 52.037 -0.064 0.000 0.620 5 A CB -0.916 18.059 19.000 -0.041 0.000 0.819 5 A HN 0.406 nan 8.150 nan 0.000 0.442 6 L N 0.500 121.676 121.223 -0.079 0.000 2.046 6 L HA -0.068 4.272 4.340 0.000 0.000 0.208 6 L C 1.498 178.294 176.870 -0.125 0.000 1.077 6 L CA 1.997 56.785 54.840 -0.086 0.000 0.747 6 L CB -0.747 41.274 42.059 -0.063 0.000 0.896 6 L HN 0.707 nan 8.230 nan 0.000 0.432 10 S N -0.051 115.477 115.700 -0.287 0.000 2.382 10 S HA -0.158 4.312 4.470 0.000 0.000 0.228 10 S C 2.049 176.525 174.600 -0.206 0.000 1.027 10 S CA 1.872 59.944 58.200 -0.212 0.000 0.991 10 S CB -0.328 62.778 63.200 -0.156 0.000 0.823 10 S HN 0.522 nan 8.310 nan 0.000 0.469 11 R N -0.655 119.678 120.500 -0.279 0.000 2.081 11 R HA -0.070 4.270 4.340 0.000 0.000 0.235 11 R C 1.847 178.113 176.300 -0.056 0.000 1.131 11 R CA 1.761 57.742 56.100 -0.199 0.000 0.960 11 R CB -0.371 29.766 30.300 -0.272 0.000 0.856 11 R HN 0.397 nan 8.270 nan 0.000 0.436 12 F N 0.049 119.934 119.950 -0.109 0.000 2.134 12 F HA -0.154 4.373 4.527 0.000 0.000 0.299 12 F C 2.351 178.029 175.800 -0.203 0.000 1.097 12 F CA 0.651 58.586 58.000 -0.108 0.000 1.264 12 F CB -1.080 37.853 39.000 -0.111 0.000 1.001 12 F HN -0.150 nan 8.300 nan 0.000 0.479 13 V N 0.536 120.324 119.914 -0.210 0.000 2.295 13 V HA -0.271 3.849 4.120 0.000 0.000 0.246 13 V C 2.022 178.095 176.094 -0.035 0.000 1.049 13 V CA 1.931 64.080 62.300 -0.251 0.000 1.024 13 V CB -0.632 31.011 31.823 -0.299 0.000 0.648 13 V HN 0.309 nan 8.190 nan 0.000 0.447 14 N N -0.029 118.656 118.700 -0.025 0.000 2.550 14 N HA -0.058 4.682 4.740 0.000 0.000 0.186 14 N C 1.764 177.307 175.510 0.054 0.000 1.110 14 N CA 0.586 53.643 53.050 0.012 0.000 0.912 14 N CB -0.289 38.193 38.487 -0.009 0.000 0.968 14 N HN 0.484 nan 8.380 nan 0.000 0.448 15 R N 0.052 120.604 120.500 0.086 0.000 2.189 15 R HA 0.048 4.388 4.340 0.000 0.000 0.218 15 R C 0.579 176.948 176.300 0.116 0.000 1.074 15 R CA 0.263 56.427 56.100 0.107 0.000 0.991 15 R CB 0.039 30.424 30.300 0.142 0.000 0.883 15 R HN -0.029 nan 8.270 nan 0.000 0.457 16 S N 0.737 116.519 115.700 0.136 0.000 2.438 16 S HA 0.221 4.691 4.470 0.000 0.000 0.293 16 S C -1.931 172.767 174.600 0.163 0.000 1.141 16 S CA -1.989 56.309 58.200 0.163 0.000 1.080 16 S CB 1.506 64.837 63.200 0.218 0.000 0.978 16 S HN -0.151 nan 8.310 nan 0.000 0.479 17 P HA -0.093 nan 4.420 nan 0.000 0.216 17 P C 1.070 178.532 177.300 0.271 0.000 1.150 17 P CA 0.795 63.999 63.100 0.173 0.000 0.837 17 P CB 0.003 31.779 31.700 0.127 0.000 0.786 18 F N 0.732 120.745 119.950 0.105 0.000 2.113 18 F HA -0.148 4.379 4.527 0.000 0.000 0.297 18 F C 1.815 177.747 175.800 0.220 0.000 1.103 18 F CA 1.488 59.577 58.000 0.147 0.000 1.248 18 F CB -1.262 37.788 39.000 0.084 0.000 0.999 18 F HN -0.099 nan 8.300 nan 0.000 0.475 19 N N -0.192 118.592 118.700 0.140 0.000 2.061 19 N HA -0.220 4.520 4.740 0.000 0.000 0.193 19 N C 1.914 177.434 175.510 0.017 0.000 1.030 19 N CA 1.398 54.470 53.050 0.036 0.000 0.856 19 N CB -0.187 38.366 38.487 0.109 0.000 1.023 19 N HN 0.288 nan 8.380 nan 0.000 0.424 20 R N -0.183 120.365 120.500 0.081 0.000 2.075 20 R HA -0.144 4.196 4.340 0.000 0.000 0.232 20 R C 1.953 178.295 176.300 0.069 0.000 1.126 20 R CA 1.176 57.315 56.100 0.064 0.000 0.963 20 R CB -0.446 29.904 30.300 0.084 0.000 0.858 20 R HN 0.416 nan 8.270 nan 0.000 0.435 21 W N 1.767 123.037 121.300 -0.051 0.000 2.321 21 W HA -0.166 4.494 4.660 0.000 0.000 0.306 21 W C 1.471 177.903 176.519 -0.146 0.000 1.217 21 W CA 1.400 58.704 57.345 -0.067 0.000 1.257 21 W CB -0.216 29.244 29.460 -0.001 0.000 1.145 21 W HN -0.019 nan 8.180 nan 0.000 0.509 22 L N 0.876 122.002 121.223 -0.163 0.000 2.551 22 L HA 0.154 4.494 4.340 0.000 0.000 0.228 22 L C 1.573 178.297 176.870 -0.242 0.000 1.153 22 L CA 0.425 55.070 54.840 -0.324 0.000 0.851 22 L CB -1.555 40.319 42.059 -0.309 0.000 0.959 22 L HN 0.187 nan 8.230 nan 0.000 0.451 26 V N 2.706 122.589 119.914 -0.052 0.000 2.350 26 V HA 0.376 4.496 4.120 0.000 0.000 0.276 26 V C 0.893 176.970 176.094 -0.030 0.000 1.028 26 V CA -0.544 61.729 62.300 -0.045 0.000 0.860 26 V CB 0.554 32.332 31.823 -0.075 0.000 0.990 26 V HN 0.869 nan 8.190 nan 0.000 0.453 27 L N 3.062 124.277 121.223 -0.012 0.000 2.168 27 L HA 0.305 4.646 4.340 0.000 0.000 0.203 27 L C 0.630 177.493 176.870 -0.011 0.000 1.078 27 L CA 0.938 55.773 54.840 -0.009 0.000 0.780 27 L CB 0.132 42.192 42.059 0.001 0.000 0.939 27 L HN 0.608 nan 8.230 nan 0.000 0.451 28 E N -0.748 119.449 120.200 -0.006 0.000 2.331 28 E HA 0.693 5.043 4.350 0.000 0.000 0.275 28 E C -1.282 175.315 176.600 -0.006 0.000 0.895 28 E CA -0.536 55.860 56.400 -0.007 0.000 0.753 28 E CB 2.684 32.384 29.700 0.000 0.000 1.216 28 E HN 0.092 nan 8.360 nan 0.000 0.434 29 A N 1.609 124.421 122.820 -0.014 0.000 2.437 29 A HA 0.883 5.203 4.320 0.000 0.000 0.293 29 A C -0.419 177.154 177.584 -0.019 0.000 1.038 29 A CA 0.053 52.081 52.037 -0.014 0.000 0.708 29 A CB 1.751 20.736 19.000 -0.026 0.000 1.251 29 A HN 0.724 nan 8.150 nan 0.000 0.409 30 G N -0.010 108.780 108.800 -0.018 0.000 2.435 30 G HA2 0.420 4.380 3.960 0.000 0.000 0.296 30 G HA3 0.420 4.380 3.960 0.000 0.000 0.296 30 G C 0.073 174.955 174.900 -0.030 0.000 1.240 30 G CA -0.031 45.055 45.100 -0.024 0.000 0.872 30 G HN 0.411 nan 8.290 nan 0.000 0.480 31 E N -0.387 119.793 120.200 -0.033 0.000 2.077 31 E HA -0.150 4.201 4.350 0.000 0.000 0.193 31 E C 2.538 179.115 176.600 -0.038 0.000 0.989 31 E CA 1.346 57.721 56.400 -0.042 0.000 0.800 31 E CB 0.020 29.699 29.700 -0.036 0.000 0.746 31 E HN 0.339 nan 8.360 nan 0.000 0.452 32 Q N -0.490 119.296 119.800 -0.023 0.000 2.124 32 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 32 Q C 1.159 177.151 176.000 -0.013 0.000 0.977 32 Q CA 1.296 57.090 55.803 -0.015 0.000 0.850 32 Q CB -0.066 28.670 28.738 -0.004 0.000 0.901 32 Q HN 0.339 nan 8.270 nan 0.000 0.429 33 G N -1.279 107.514 108.800 -0.011 0.000 2.403 33 G HA2 0.166 4.126 3.960 0.000 0.000 0.223 33 G HA3 0.166 4.126 3.960 0.000 0.000 0.223 33 G C -1.678 173.229 174.900 0.011 0.000 1.287 33 G CA -0.399 44.699 45.100 -0.003 0.000 0.982 33 G HN 0.126 nan 8.290 nan 0.000 0.471 34 I N -0.307 120.282 120.570 0.031 0.000 2.785 34 I HA 0.742 4.912 4.170 0.000 0.000 0.302 34 I C -0.938 175.210 176.117 0.051 0.000 1.069 34 I CA -1.204 60.123 61.300 0.045 0.000 1.045 34 I CB 2.306 40.354 38.000 0.080 0.000 1.236 34 I HN 0.453 nan 8.210 nan 0.000 0.429 35 V N 7.050 126.990 119.914 0.043 0.000 2.577 35 V HA 0.494 4.614 4.120 0.000 0.000 0.303 35 V C -0.436 175.684 176.094 0.043 0.000 1.042 35 V CA -0.509 61.818 62.300 0.043 0.000 0.872 35 V CB 1.618 33.459 31.823 0.029 0.000 0.998 35 V HN 0.496 nan 8.190 nan 0.000 0.423 36 L N 3.327 124.584 121.223 0.058 0.000 2.319 36 L HA 0.981 5.321 4.340 0.000 0.000 0.267 36 L C 0.522 177.417 176.870 0.042 0.000 1.011 36 L CA -0.514 54.358 54.840 0.054 0.000 0.818 36 L CB 2.184 44.300 42.059 0.095 0.000 1.316 36 L HN 0.752 nan 8.230 nan 0.000 0.432 37 G N 1.142 109.958 108.800 0.027 0.000 2.571 37 G HA2 0.758 4.718 3.960 0.000 0.000 0.304 37 G HA3 0.758 4.718 3.960 0.000 0.000 0.304 37 G C -1.182 173.725 174.900 0.012 0.000 1.314 37 G CA -0.505 44.608 45.100 0.022 0.000 0.975 37 G HN 0.624 nan 8.290 nan 0.000 0.485 38 I N -1.846 118.733 120.570 0.014 0.000 2.846 38 I HA 0.732 4.902 4.170 0.000 0.000 0.307 38 I C -0.857 175.258 176.117 -0.004 0.000 1.053 38 I CA -1.439 59.853 61.300 -0.013 0.000 1.050 38 I CB 2.525 40.508 38.000 -0.030 0.000 1.239 38 I HN -0.003 nan 8.210 nan 0.000 0.439 39 K N 3.244 123.616 120.400 -0.046 0.000 2.213 39 K HA 0.223 4.543 4.320 0.000 0.000 0.270 39 K C -1.218 175.365 176.600 -0.027 0.000 1.002 39 K CA -0.262 56.012 56.287 -0.022 0.000 0.868 39 K CB 1.486 33.947 32.500 -0.065 0.000 1.093 39 K HN 0.795 nan 8.250 nan 0.000 0.454 40 W N 4.897 126.134 121.300 -0.106 0.000 2.158 40 W HA 0.060 4.720 4.660 0.000 0.000 0.339 40 W C 0.283 176.716 176.519 -0.143 0.000 1.294 40 W CA 0.136 57.419 57.345 -0.104 0.000 1.231 40 W CB 0.619 30.045 29.460 -0.057 0.000 1.143 40 W HN 0.597 nan 8.180 nan 0.000 0.571 41 R N 3.705 123.512 120.500 -1.156 0.000 2.707 41 R HA 0.242 4.582 4.340 0.000 0.000 0.272 41 R C 0.415 175.643 176.300 -1.787 0.000 1.011 41 R CA -0.858 54.540 56.100 -1.169 0.000 0.893 41 R CB 1.412 31.275 30.300 -0.729 0.000 1.233 41 R HN 0.401 nan 8.270 nan 0.000 0.464 42 E N 1.469 120.977 120.200 -1.153 0.000 2.171 42 E HA -0.217 4.133 4.350 0.000 0.000 0.197 42 E C 0.813 177.212 176.600 -0.335 0.000 0.997 42 E CA 1.875 57.924 56.400 -0.584 0.000 0.810 42 E CB 0.094 29.727 29.700 -0.112 0.000 0.738 42 E HN 0.620 nan 8.360 nan 0.000 0.467 43 E N 0.132 120.172 120.200 -0.267 0.000 2.401 43 E HA -0.118 4.232 4.350 0.000 0.000 0.199 43 E C 1.554 178.174 176.600 0.035 0.000 1.023 43 E CA 0.206 56.603 56.400 -0.005 0.000 0.859 43 E CB -0.032 29.817 29.700 0.248 0.000 0.780 43 E HN 0.055 nan 8.360 nan 0.000 0.523 44 L N 0.394 121.512 121.223 -0.175 0.000 2.478 44 L HA 0.071 4.411 4.340 0.000 0.000 0.223 44 L C 0.516 177.439 176.870 0.087 0.000 1.140 44 L CA 0.576 55.384 54.840 -0.053 0.000 0.842 44 L CB -0.259 41.645 42.059 -0.258 0.000 0.953 44 L HN 0.134 nan 8.230 nan 0.000 0.452 45 I N -1.168 119.449 120.570 0.077 0.000 2.618 45 I HA -0.115 4.056 4.170 0.000 0.000 0.284 45 I C 1.536 177.754 176.117 0.167 0.000 1.146 45 I CA 0.266 61.664 61.300 0.162 0.000 1.425 45 I CB 0.956 39.060 38.000 0.174 0.000 1.383 45 I HN 0.056 nan 8.210 nan 0.000 0.562 46 S N 3.813 119.596 115.700 0.138 0.000 2.289 46 S HA -0.016 4.454 4.470 0.000 0.000 0.193 46 S C 0.923 175.544 174.600 0.036 0.000 1.002 46 S CA 0.265 58.500 58.200 0.059 0.000 0.951 46 S CB 0.225 63.343 63.200 -0.137 0.000 0.920 46 S HN 0.665 nan 8.310 nan 0.000 0.502 47 S N 2.495 118.202 115.700 0.012 0.000 2.439 47 S HA 0.384 4.854 4.470 0.000 0.000 0.282 47 S C -1.804 172.822 174.600 0.044 0.000 1.170 47 S CA -1.632 56.577 58.200 0.015 0.000 1.054 47 S CB 1.377 64.572 63.200 -0.009 0.000 0.956 47 S HN 0.357 nan 8.310 nan 0.000 0.490 48 P HA 0.002 nan 4.420 nan 0.000 0.229 48 P C 0.766 178.091 177.300 0.042 0.000 1.160 48 P CA 0.591 63.725 63.100 0.056 0.000 0.777 48 P CB 0.315 32.046 31.700 0.051 0.000 0.814 49 E N 0.856 121.072 120.200 0.027 0.000 2.023 49 E HA -0.144 4.207 4.350 0.000 0.000 0.196 49 E C 1.958 178.569 176.600 0.018 0.000 1.003 49 E CA 1.544 57.955 56.400 0.018 0.000 0.809 49 E CB -0.725 28.980 29.700 0.009 0.000 0.755 49 E HN 0.393 nan 8.360 nan 0.000 0.449 50 I N -3.013 117.568 120.570 0.018 0.000 3.883 50 I HA 0.265 4.435 4.170 0.000 0.000 0.326 50 I C -0.273 175.861 176.117 0.028 0.000 1.283 50 I CA -0.184 61.125 61.300 0.015 0.000 1.161 50 I CB 0.160 38.164 38.000 0.007 0.000 1.012 50 I HN -0.073 nan 8.210 nan 0.000 0.421 51 R N 2.243 122.775 120.500 0.054 0.000 3.333 51 R HA -0.126 4.214 4.340 0.000 0.000 0.256 51 R C -0.119 176.253 176.300 0.121 0.000 1.010 51 R CA 0.610 56.770 56.100 0.102 0.000 0.680 51 R CB -2.101 28.247 30.300 0.080 0.000 1.102 51 R HN 0.761 nan 8.270 nan 0.000 0.440 52 S N -1.080 114.679 115.700 0.098 0.000 2.562 52 S HA 0.331 4.802 4.470 0.000 0.000 0.275 52 S C 0.506 175.198 174.600 0.154 0.000 1.281 52 S CA -0.768 57.488 58.200 0.093 0.000 1.045 52 S CB 1.960 65.177 63.200 0.029 0.000 0.962 52 S HN 0.161 nan 8.310 nan 0.000 0.503 53 T N 3.837 118.506 114.554 0.191 0.000 2.870 53 T HA 0.091 4.441 4.350 0.000 0.000 0.300 53 T C 0.322 175.125 174.700 0.172 0.000 0.989 53 T CA 0.010 62.248 62.100 0.230 0.000 1.139 53 T CB -0.101 68.928 68.868 0.269 0.000 0.920 53 T HN 0.692 nan 8.240 nan 0.000 0.537 54 H N 2.020 121.150 119.070 0.100 0.000 2.972 54 H HA 0.051 4.607 4.556 0.000 0.000 0.343 54 H C 1.534 176.903 175.328 0.068 0.000 1.054 54 H CA 0.621 56.706 56.048 0.062 0.000 1.412 54 H CB 0.790 30.598 29.762 0.076 0.000 1.385 54 H HN 0.807 nan 8.280 nan 0.000 0.600 55 G N 2.979 111.853 108.800 0.122 0.000 2.443 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 55 G C 1.677 176.810 174.900 0.387 0.000 1.131 55 G CA 0.511 45.684 45.100 0.122 0.000 0.775 55 G HN 0.712 nan 8.290 nan 0.000 0.547 56 G N 1.164 110.278 108.800 0.523 0.000 2.450 56 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 56 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 56 G C 1.607 176.650 174.900 0.238 0.000 1.130 56 G CA 0.849 46.106 45.100 0.261 0.000 0.760 56 G HN 0.334 nan 8.290 nan 0.000 0.557 57 I N 0.892 121.621 120.570 0.265 0.000 2.252 57 I HA -0.038 4.132 4.170 0.000 0.000 0.245 57 I C 2.818 179.064 176.117 0.216 0.000 1.102 57 I CA 0.666 62.111 61.300 0.241 0.000 1.385 57 I CB -1.167 36.962 38.000 0.215 0.000 1.064 57 I HN 0.176 nan 8.210 nan 0.000 0.414 58 L N 0.737 122.107 121.223 0.244 0.000 2.046 58 L HA -0.175 4.165 4.340 0.000 0.000 0.208 58 L C 2.835 179.799 176.870 0.157 0.000 1.077 58 L CA 1.433 56.402 54.840 0.214 0.000 0.747 58 L CB -0.874 41.364 42.059 0.298 0.000 0.896 58 L HN 0.181 nan 8.230 nan 0.000 0.432 59 A N -0.183 122.748 122.820 0.185 0.000 1.902 59 A HA -0.190 4.131 4.320 0.000 0.000 0.217 59 A C 2.364 180.023 177.584 0.126 0.000 1.181 59 A CA 2.256 54.361 52.037 0.114 0.000 0.623 59 A CB -0.944 18.135 19.000 0.133 0.000 0.818 59 A HN 0.365 nan 8.150 nan 0.000 0.443 60 T N 0.438 115.097 114.554 0.175 0.000 2.737 60 T HA -0.144 4.206 4.350 0.000 0.000 0.269 60 T C 1.734 176.532 174.700 0.163 0.000 1.040 60 T CA 1.600 63.824 62.100 0.206 0.000 1.142 60 T CB -0.373 68.689 68.868 0.323 0.000 0.861 60 T HN 0.371 nan 8.240 nan 0.000 0.456 61 L N 0.315 121.623 121.223 0.141 0.000 2.109 61 L HA -0.035 4.305 4.340 0.000 0.000 0.207 61 L C 2.574 179.510 176.870 0.110 0.000 1.086 61 L CA 0.636 55.549 54.840 0.121 0.000 0.760 61 L CB -0.369 41.757 42.059 0.110 0.000 0.910 61 L HN 0.150 nan 8.230 nan 0.000 0.437 62 V N -0.376 119.595 119.914 0.095 0.000 2.358 62 V HA -0.288 3.832 4.120 0.000 0.000 0.246 62 V C 2.198 178.364 176.094 0.120 0.000 1.047 62 V CA 2.011 64.363 62.300 0.087 0.000 1.035 62 V CB -0.399 31.447 31.823 0.039 0.000 0.658 62 V HN 0.456 nan 8.190 nan 0.000 0.452 63 D N 0.226 120.697 120.400 0.118 0.000 2.097 63 D HA -0.110 4.530 4.640 0.000 0.000 0.197 63 D C 2.181 178.540 176.300 0.098 0.000 0.984 63 D CA 1.597 55.688 54.000 0.150 0.000 0.826 63 D CB -0.123 40.749 40.800 0.120 0.000 0.973 63 D HN 0.332 nan 8.370 nan 0.000 0.460 64 A N 0.879 123.733 122.820 0.057 0.000 1.865 64 A HA -0.071 4.249 4.320 0.000 0.000 0.217 64 A C 2.432 179.991 177.584 -0.043 0.000 1.191 64 A CA 2.823 54.837 52.037 -0.038 0.000 0.623 64 A CB -1.181 17.928 19.000 0.182 0.000 0.826 64 A HN 0.313 nan 8.150 nan 0.000 0.444 65 A N -0.660 122.214 122.820 0.091 0.000 1.883 65 A HA 0.081 4.401 4.320 0.000 0.000 0.217 65 A C 2.456 180.067 177.584 0.044 0.000 1.186 65 A CA 2.136 54.239 52.037 0.111 0.000 0.624 65 A CB -1.476 17.593 19.000 0.114 0.000 0.822 65 A HN 0.800 nan 8.150 nan 0.000 0.444 66 G N -0.367 108.468 108.800 0.058 0.000 2.418 66 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 66 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 66 G C 1.380 176.031 174.900 -0.415 0.000 1.158 66 G CA 1.388 46.513 45.100 0.042 0.000 0.771 66 G HN 0.522 nan 8.290 nan 0.000 0.545 67 D N 0.119 120.175 120.400 -0.574 0.000 2.092 67 D HA -0.153 4.487 4.640 0.000 0.000 0.193 67 D C 2.150 178.101 176.300 -0.581 0.000 0.994 67 D CA 0.971 54.446 54.000 -0.874 0.000 0.828 67 D CB -0.334 40.032 40.800 -0.723 0.000 0.963 67 D HN 0.351 nan 8.370 nan 0.000 0.450 68 Y N 0.646 120.870 120.300 -0.128 0.000 2.373 68 Y HA 0.171 4.721 4.550 0.000 0.000 0.293 68 Y C 2.452 178.322 175.900 -0.050 0.000 1.129 68 Y CA 0.645 58.724 58.100 -0.035 0.000 1.226 68 Y CB -0.998 37.494 38.460 0.054 0.000 1.000 68 Y HN 0.031 nan 8.280 nan 0.000 0.549 69 A N -0.306 122.524 122.820 0.016 0.000 1.930 69 A HA -0.091 4.229 4.320 0.000 0.000 0.217 69 A C 2.407 179.936 177.584 -0.093 0.000 1.175 69 A CA 1.692 53.717 52.037 -0.021 0.000 0.627 69 A CB -1.079 17.913 19.000 -0.014 0.000 0.815 69 A HN 0.229 nan 8.150 nan 0.000 0.443 70 V N -0.033 119.773 119.914 -0.180 0.000 2.295 70 V HA -0.246 3.874 4.120 0.000 0.000 0.246 70 V C 3.056 179.052 176.094 -0.164 0.000 1.049 70 V CA 1.887 64.080 62.300 -0.179 0.000 1.024 70 V CB -1.238 30.415 31.823 -0.284 0.000 0.648 70 V HN 0.599 nan 8.190 nan 0.000 0.447 71 A N -0.203 122.521 122.820 -0.159 0.000 1.978 71 A HA -0.176 4.144 4.320 0.000 0.000 0.220 71 A C 2.174 179.780 177.584 0.037 0.000 1.170 71 A CA 1.710 53.675 52.037 -0.119 0.000 0.636 71 A CB -0.609 18.361 19.000 -0.050 0.000 0.810 71 A HN 0.536 nan 8.150 nan 0.000 0.448 72 L N -1.238 120.019 121.223 0.056 0.000 2.261 72 L HA -0.196 4.144 4.340 0.000 0.000 0.216 72 L C 2.355 179.193 176.870 -0.052 0.000 1.114 72 L CA 1.536 56.397 54.840 0.036 0.000 0.777 72 L CB -0.304 41.757 42.059 0.002 0.000 0.910 72 L HN 0.407 nan 8.230 nan 0.000 0.440 73 K N -1.075 119.239 120.400 -0.145 0.000 2.276 73 K HA 0.009 4.329 4.320 0.000 0.000 0.198 73 K C 2.106 178.630 176.600 -0.126 0.000 1.052 73 K CA 1.258 57.385 56.287 -0.267 0.000 0.984 73 K CB 0.154 32.252 32.500 -0.670 0.000 0.836 73 K HN 0.330 nan 8.250 nan 0.000 0.490 74 T N -2.676 111.829 114.554 -0.082 0.000 3.009 74 T HA 0.130 4.480 4.350 0.000 0.000 0.258 74 T C 1.571 176.268 174.700 -0.003 0.000 1.063 74 T CA 0.868 62.938 62.100 -0.051 0.000 1.139 74 T CB 0.323 68.948 68.868 -0.405 0.000 0.890 74 T HN 0.311 nan 8.240 nan 0.000 0.471 75 G N 1.714 110.513 108.800 -0.002 0.000 2.176 75 G HA2 -0.131 3.830 3.960 0.000 0.000 0.232 75 G HA3 -0.131 3.830 3.960 0.000 0.000 0.232 75 G C -0.002 175.034 174.900 0.226 0.000 0.986 75 G CA 0.275 45.479 45.100 0.173 0.000 0.643 75 G HN 1.234 nan 8.290 nan 0.000 0.522 76 H N -2.067 116.965 119.070 -0.063 0.000 2.996 76 H HA 0.721 5.277 4.556 0.000 0.000 0.368 76 H C -3.236 171.818 175.328 -0.456 0.000 1.185 76 H CA -2.095 53.742 56.048 -0.351 0.000 1.160 76 H CB 0.910 30.583 29.762 -0.148 0.000 1.820 76 H HN 0.102 nan 8.280 nan 0.000 0.547 77 P HA 0.118 nan 4.420 nan 0.000 0.268 77 P C -0.544 176.716 177.300 -0.067 0.000 1.208 77 P CA -0.352 62.563 63.100 -0.308 0.000 0.777 77 P CB 0.748 32.328 31.700 -0.201 0.000 0.875 78 V N -0.756 119.094 119.914 -0.106 0.000 2.735 78 V HA 0.687 4.808 4.120 0.000 0.000 0.310 78 V C -2.563 173.593 176.094 0.103 0.000 1.061 78 V CA -2.921 59.392 62.300 0.021 0.000 0.913 78 V CB 1.662 33.471 31.823 -0.023 0.000 1.005 78 V HN 0.370 nan 8.190 nan 0.000 0.428 79 P HA 0.312 nan 4.420 nan 0.000 0.275 79 P C 0.003 177.438 177.300 0.224 0.000 1.227 79 P CA 0.271 63.459 63.100 0.147 0.000 0.781 79 P CB 0.891 32.651 31.700 0.099 0.000 0.906 85 V N 4.741 124.286 119.914 -0.615 0.000 2.588 85 V HA 0.367 4.487 4.120 0.000 0.000 0.304 85 V C -1.008 174.613 176.094 -0.789 0.000 1.042 85 V CA -0.486 61.479 62.300 -0.559 0.000 0.877 85 V CB 1.880 33.403 31.823 -0.501 0.000 0.996 85 V HN 0.733 nan 8.190 nan 0.000 0.425 86 D N 5.098 125.159 120.400 -0.565 0.000 2.193 86 D HA 0.364 5.004 4.640 0.000 0.000 0.244 86 D C -1.350 174.427 176.300 -0.871 0.000 1.064 86 D CA 0.188 53.872 54.000 -0.526 0.000 0.845 86 D CB 1.654 42.322 40.800 -0.220 0.000 1.148 86 D HN 0.562 nan 8.370 nan 0.000 0.464 87 Y N 0.982 121.042 120.300 -0.399 0.000 2.353 87 Y HA 0.195 4.745 4.550 0.000 0.000 0.340 87 Y C 1.089 176.792 175.900 -0.327 0.000 0.972 87 Y CA -0.408 57.490 58.100 -0.336 0.000 1.157 87 Y CB 1.192 39.563 38.460 -0.150 0.000 1.157 87 Y HN 0.486 nan 8.280 nan 0.000 0.495 88 H N 0.800 119.950 119.070 0.134 0.000 2.506 88 H HA 0.370 4.926 4.556 0.000 0.000 0.289 88 H C 0.201 175.576 175.328 0.078 0.000 1.009 88 H CA 0.068 56.166 56.048 0.083 0.000 1.303 88 H CB 0.699 30.490 29.762 0.049 0.000 1.453 88 H HN 0.358 nan 8.280 nan 0.000 0.526 89 R N 0.593 121.208 120.500 0.190 0.000 2.740 89 R HA 0.370 4.710 4.340 0.000 0.000 0.273 89 R C -1.271 175.089 176.300 0.101 0.000 0.998 89 R CA -0.928 55.245 56.100 0.123 0.000 0.900 89 R CB 3.049 33.413 30.300 0.108 0.000 1.223 89 R HN -0.102 nan 8.270 nan 0.000 0.466 90 V N 1.989 121.941 119.914 0.064 0.000 2.599 90 V HA 0.081 4.201 4.120 0.000 0.000 0.300 90 V C 0.376 176.506 176.094 0.060 0.000 1.034 90 V CA 0.154 62.482 62.300 0.047 0.000 1.115 90 V CB 1.055 32.892 31.823 0.023 0.000 0.934 90 V HN 0.846 nan 8.190 nan 0.000 0.485 91 A N 4.972 127.838 122.820 0.077 0.000 2.506 91 A HA 0.549 4.869 4.320 0.000 0.000 0.320 91 A C 0.761 178.387 177.584 0.071 0.000 1.424 91 A CA -0.359 51.729 52.037 0.084 0.000 1.044 91 A CB -0.282 18.792 19.000 0.124 0.000 1.140 91 A HN 0.950 nan 8.150 nan 0.000 0.538 92 T N 1.006 115.573 114.554 0.022 0.000 2.766 92 T HA 0.470 4.820 4.350 0.000 0.000 0.295 92 T C -2.579 172.056 174.700 -0.108 0.000 1.024 92 T CA -1.545 60.541 62.100 -0.023 0.000 1.018 92 T CB -0.114 68.724 68.868 -0.051 0.000 1.002 92 T HN 0.361 nan 8.240 nan 0.000 0.532 93 P HA 0.462 nan 4.420 nan 0.000 0.265 93 P C 0.186 177.067 177.300 -0.698 0.000 1.193 93 P CA 0.558 63.169 63.100 -0.815 0.000 0.765 93 P CB 0.181 31.249 31.700 -1.052 0.000 0.823 94 G N 1.571 109.937 108.800 -0.724 0.000 2.352 94 G HA2 0.127 4.088 3.960 0.000 0.000 0.305 94 G HA3 0.127 4.088 3.960 0.000 0.000 0.305 94 G C -1.744 173.160 174.900 0.007 0.000 1.537 94 G CA -0.837 44.109 45.100 -0.256 0.000 0.959 94 G HN 0.313 nan 8.290 nan 0.000 0.668 95 D N -0.254 120.175 120.400 0.048 0.000 2.382 95 D HA 0.537 5.177 4.640 0.000 0.000 0.240 95 D C 0.524 176.868 176.300 0.073 0.000 1.146 95 D CA 0.454 54.508 54.000 0.091 0.000 0.897 95 D CB 1.205 42.037 40.800 0.053 0.000 1.197 95 D HN 0.391 nan 8.370 nan 0.000 0.432 96 L N 0.958 122.230 121.223 0.082 0.000 2.341 96 L HA 0.552 4.892 4.340 0.000 0.000 0.267 96 L C 0.220 177.126 176.870 0.059 0.000 1.009 96 L CA -0.998 53.887 54.840 0.075 0.000 0.819 96 L CB 2.146 44.264 42.059 0.098 0.000 1.323 96 L HN 0.182 nan 8.230 nan 0.000 0.425 97 R N 1.765 122.299 120.500 0.057 0.000 2.599 97 R HA 0.860 5.201 4.340 0.000 0.000 0.295 97 R C -1.526 174.812 176.300 0.063 0.000 0.963 97 R CA -0.481 55.650 56.100 0.052 0.000 0.883 97 R CB 1.999 32.323 30.300 0.040 0.000 1.171 97 R HN 0.731 nan 8.270 nan 0.000 0.450 98 A N 4.058 126.919 122.820 0.068 0.000 2.319 98 A HA 0.354 4.674 4.320 0.000 0.000 0.310 98 A C -1.051 176.578 177.584 0.076 0.000 1.152 98 A CA -0.789 51.294 52.037 0.078 0.000 0.783 98 A CB 1.104 20.159 19.000 0.092 0.000 1.184 98 A HN 0.859 nan 8.150 nan 0.000 0.474 99 E N 1.699 121.942 120.200 0.072 0.000 2.167 99 E HA 0.482 4.832 4.350 0.000 0.000 0.284 99 E C 0.314 176.963 176.600 0.082 0.000 1.016 99 E CA -0.330 56.111 56.400 0.068 0.000 0.817 99 E CB 1.728 31.463 29.700 0.058 0.000 1.080 99 E HN 0.688 nan 8.360 nan 0.000 0.397 100 G N 2.450 111.298 108.800 0.080 0.000 2.420 100 G HA2 0.448 4.408 3.960 0.000 0.000 0.331 100 G HA3 0.448 4.408 3.960 0.000 0.000 0.331 100 G C -1.025 173.913 174.900 0.063 0.000 1.168 100 G CA -0.337 44.813 45.100 0.085 0.000 0.936 100 G HN 0.420 nan 8.290 nan 0.000 0.479 101 Q N 0.682 120.521 119.800 0.065 0.000 2.295 101 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 101 Q C -1.308 174.694 176.000 0.004 0.000 1.010 101 Q CA -0.625 55.196 55.803 0.030 0.000 0.856 101 Q CB 2.830 31.591 28.738 0.039 0.000 1.349 101 Q HN 0.432 nan 8.270 nan 0.000 0.412 102 V N 5.621 125.521 119.914 -0.023 0.000 2.508 102 V HA 0.055 4.175 4.120 0.000 0.000 0.281 102 V C 0.743 176.813 176.094 -0.040 0.000 1.041 102 V CA 0.164 62.452 62.300 -0.020 0.000 1.016 102 V CB 0.844 32.640 31.823 -0.044 0.000 0.984 102 V HN 0.807 nan 8.190 nan 0.000 0.478 103 I N 2.973 123.506 120.570 -0.062 0.000 2.729 103 I HA 0.175 4.345 4.170 0.000 0.000 0.256 103 I C 0.665 176.826 176.117 0.072 0.000 1.115 103 I CA 1.078 62.313 61.300 -0.108 0.000 1.446 103 I CB -0.482 37.273 38.000 -0.409 0.000 1.176 103 I HN 0.769 nan 8.210 nan 0.000 0.446 104 H N -0.315 118.772 119.070 0.029 0.000 2.771 104 H HA 0.427 4.983 4.556 0.000 0.000 0.361 104 H C -1.640 173.808 175.328 0.201 0.000 1.108 104 H CA -0.761 55.345 56.048 0.095 0.000 1.201 104 H CB 1.821 31.622 29.762 0.065 0.000 1.681 104 H HN -0.113 nan 8.280 nan 0.000 0.534 105 F N 4.935 124.549 119.950 -0.559 0.000 2.610 105 F HA 0.603 5.130 4.527 0.000 0.000 0.355 105 F C -0.107 175.420 175.800 -0.455 0.000 1.140 105 F CA -0.141 57.653 58.000 -0.345 0.000 1.037 105 F CB 0.903 39.798 39.000 -0.175 0.000 1.287 105 F HN 0.668 nan 8.300 nan 0.000 0.457 106 G N 3.873 112.281 108.800 -0.653 0.000 2.642 106 G HA2 0.199 4.159 3.960 0.000 0.000 0.291 106 G HA3 0.199 4.159 3.960 0.000 0.000 0.291 106 G C 0.332 174.898 174.900 -0.557 0.000 1.345 106 G CA -0.476 44.368 45.100 -0.427 0.000 1.043 106 G HN 0.434 nan 8.290 nan 0.000 0.528 107 K N -0.862 119.341 120.400 -0.328 0.000 2.305 107 K HA 0.095 4.415 4.320 0.000 0.000 0.199 107 K C 2.082 178.480 176.600 -0.338 0.000 1.047 107 K CA 0.636 56.737 56.287 -0.311 0.000 0.976 107 K CB 0.177 32.571 32.500 -0.176 0.000 0.765 107 K HN 0.504 nan 8.250 nan 0.000 0.474 108 R N -1.644 118.617 120.500 -0.399 0.000 2.383 108 R HA 0.170 4.510 4.340 0.000 0.000 0.205 108 R C -0.379 175.462 176.300 -0.766 0.000 0.875 108 R CA 0.090 55.819 56.100 -0.617 0.000 1.039 108 R CB 0.696 30.506 30.300 -0.818 0.000 1.267 108 R HN -0.128 nan 8.270 nan 0.000 0.635 109 F N 0.039 119.943 119.950 -0.076 0.000 2.577 109 F HA 0.722 5.249 4.527 0.000 0.000 0.318 109 F C -0.283 175.501 175.800 -0.027 0.000 1.065 109 F CA -1.207 56.786 58.000 -0.012 0.000 0.929 109 F CB 2.069 41.092 39.000 0.038 0.000 1.237 109 F HN -0.121 nan 8.300 nan 0.000 0.468 110 A N 0.695 123.687 122.820 0.287 0.000 2.449 110 A HA 0.803 5.124 4.320 0.000 0.000 0.302 110 A C -1.011 176.778 177.584 0.342 0.000 1.048 110 A CA -0.652 51.552 52.037 0.279 0.000 0.708 110 A CB 1.393 20.582 19.000 0.315 0.000 1.274 110 A HN 0.653 nan 8.150 nan 0.000 0.410 111 T N 1.315 116.041 114.554 0.287 0.000 2.823 111 T HA 0.726 5.077 4.350 0.000 0.000 0.279 111 T C -0.043 174.773 174.700 0.192 0.000 0.998 111 T CA 0.207 62.445 62.100 0.229 0.000 0.994 111 T CB 1.483 70.444 68.868 0.156 0.000 0.960 111 T HN 1.357 nan 8.240 nan 0.000 0.448 112 A N 2.897 125.869 122.820 0.254 0.000 2.469 112 A HA 0.786 5.106 4.320 0.000 0.000 0.299 112 A C -1.150 176.586 177.584 0.253 0.000 1.098 112 A CA -0.753 51.394 52.037 0.184 0.000 0.737 112 A CB 1.096 20.251 19.000 0.258 0.000 1.312 112 A HN 0.986 nan 8.150 nan 0.000 0.414 113 H N -0.502 118.643 119.070 0.124 0.000 2.621 113 H HA 0.722 5.278 4.556 0.000 0.000 0.360 113 H C -0.011 175.370 175.328 0.089 0.000 1.163 113 H CA -0.482 55.625 56.048 0.097 0.000 1.194 113 H CB 2.123 31.931 29.762 0.076 0.000 1.649 113 H HN 0.951 nan 8.280 nan 0.000 0.532 114 A N 2.148 125.090 122.820 0.204 0.000 2.469 114 A HA 0.736 5.056 4.320 0.000 0.000 0.299 114 A C -0.939 176.705 177.584 0.100 0.000 1.098 114 A CA -0.855 51.263 52.037 0.135 0.000 0.737 114 A CB 1.696 20.768 19.000 0.120 0.000 1.312 114 A HN 0.789 nan 8.150 nan 0.000 0.414 115 R N 0.291 120.845 120.500 0.090 0.000 2.538 115 R HA 0.569 4.909 4.340 0.000 0.000 0.292 115 R C -1.679 174.668 176.300 0.079 0.000 1.008 115 R CA -0.647 55.502 56.100 0.082 0.000 0.896 115 R CB 2.333 32.675 30.300 0.070 0.000 1.187 115 R HN 0.417 nan 8.270 nan 0.000 0.440 116 V N 5.174 125.138 119.914 0.084 0.000 2.398 116 V HA 0.475 4.595 4.120 0.000 0.000 0.286 116 V C -0.154 175.991 176.094 0.084 0.000 1.026 116 V CA -0.653 61.697 62.300 0.084 0.000 0.868 116 V CB 1.350 33.225 31.823 0.087 0.000 0.982 116 V HN 0.534 nan 8.190 nan 0.000 0.443 117 L N 4.054 125.320 121.223 0.071 0.000 2.341 117 L HA 0.668 5.008 4.340 0.000 0.000 0.267 117 L C -0.286 176.618 176.870 0.056 0.000 1.009 117 L CA -0.923 53.953 54.840 0.060 0.000 0.819 117 L CB 2.089 44.176 42.059 0.046 0.000 1.323 117 L HN 0.708 nan 8.230 nan 0.000 0.425 121 G N 1.748 110.555 108.800 0.011 0.000 2.132 121 G HA2 -0.271 3.689 3.960 0.000 0.000 0.234 121 G HA3 -0.271 3.689 3.960 0.000 0.000 0.234 121 G C -0.118 174.792 174.900 0.016 0.000 0.989 121 G CA -0.006 45.102 45.100 0.014 0.000 0.676 121 G HN 0.338 nan 8.290 nan 0.000 0.522 122 N N -0.189 118.523 118.700 0.019 0.000 2.499 122 N HA 0.509 5.249 4.740 0.000 0.000 0.281 122 N C 0.021 175.555 175.510 0.040 0.000 1.098 122 N CA -0.724 52.340 53.050 0.023 0.000 0.979 122 N CB 1.544 40.045 38.487 0.023 0.000 1.121 122 N HN 0.234 nan 8.380 nan 0.000 0.466 123 L N 4.073 125.319 121.223 0.038 0.000 2.433 123 L HA 0.080 4.420 4.340 0.000 0.000 0.275 123 L C 0.846 177.792 176.870 0.127 0.000 1.128 123 L CA 0.106 54.985 54.840 0.066 0.000 0.875 123 L CB 0.663 42.731 42.059 0.016 0.000 1.171 123 L HN 0.594 nan 8.230 nan 0.000 0.463 124 V N 2.571 122.574 119.914 0.149 0.000 2.949 124 V HA 0.675 4.795 4.120 0.000 0.000 0.245 124 V C 0.750 176.964 176.094 0.198 0.000 1.086 124 V CA 0.689 63.091 62.300 0.171 0.000 1.097 124 V CB -0.657 31.244 31.823 0.131 0.000 0.762 124 V HN 0.905 nan 8.190 nan 0.000 0.470 125 A N 0.127 123.056 122.820 0.181 0.000 2.610 125 A HA 0.877 5.197 4.320 0.000 0.000 0.291 125 A C -0.476 177.167 177.584 0.098 0.000 1.086 125 A CA 0.155 52.197 52.037 0.008 0.000 0.677 125 A CB 1.495 20.426 19.000 -0.116 0.000 1.278 125 A HN 1.219 nan 8.150 nan 0.000 0.414 126 S N -0.937 114.770 115.700 0.011 0.000 2.638 126 S HA 0.988 5.458 4.470 0.000 0.000 0.274 126 S C -0.215 174.368 174.600 -0.028 0.000 1.157 126 S CA -0.132 58.112 58.200 0.074 0.000 0.826 126 S CB 1.356 64.677 63.200 0.201 0.000 1.139 126 S HN 2.642 nan 8.310 nan 0.000 0.474 127 G N 0.086 108.891 108.800 0.007 0.000 2.349 127 G HA2 0.640 4.600 3.960 0.000 0.000 0.294 127 G HA3 0.640 4.600 3.960 0.000 0.000 0.294 127 G C -2.053 172.876 174.900 0.049 0.000 1.380 127 G CA -0.832 44.275 45.100 0.011 0.000 0.811 127 G HN 1.067 nan 8.290 nan 0.000 0.519 128 R N -1.217 119.333 120.500 0.083 0.000 2.836 128 R HA 0.967 5.307 4.340 0.000 0.000 0.269 128 R C -0.619 175.741 176.300 0.101 0.000 1.010 128 R CA -0.504 55.697 56.100 0.168 0.000 0.930 128 R CB 1.283 31.709 30.300 0.211 0.000 1.218 128 R HN 1.939 nan 8.270 nan 0.000 0.473 129 A N 0.711 123.579 122.820 0.080 0.000 2.589 129 A HA 0.626 4.947 4.320 0.000 0.000 0.296 129 A C -1.940 175.475 177.584 -0.282 0.000 1.062 129 A CA -0.779 51.161 52.037 -0.161 0.000 0.686 129 A CB 1.632 20.459 19.000 -0.289 0.000 1.282 129 A HN 0.684 nan 8.150 nan 0.000 0.404 130 L N 1.663 122.665 121.223 -0.369 0.000 2.289 130 L HA 0.797 5.137 4.340 0.000 0.000 0.285 130 L C -1.463 175.122 176.870 -0.475 0.000 1.049 130 L CA -0.124 54.557 54.840 -0.265 0.000 0.804 130 L CB 0.501 42.476 42.059 -0.140 0.000 1.195 130 L HN 0.607 nan 8.230 nan 0.000 0.428 131 Y N 4.434 124.798 120.300 0.108 0.000 2.485 131 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 131 Y C -0.599 175.406 175.900 0.176 0.000 0.998 131 Y CA -0.983 57.181 58.100 0.107 0.000 1.059 131 Y CB 1.799 40.300 38.460 0.068 0.000 1.234 131 Y HN 0.499 nan 8.280 nan 0.000 0.461 132 L N 3.853 125.256 121.223 0.299 0.000 2.289 132 L HA 0.575 4.916 4.340 0.000 0.000 0.285 132 L C -1.044 175.900 176.870 0.124 0.000 1.049 132 L CA -0.553 54.416 54.840 0.215 0.000 0.804 132 L CB 0.481 42.645 42.059 0.175 0.000 1.195 132 L HN 0.491 nan 8.230 nan 0.000 0.428 133 I N 6.197 126.772 120.570 0.008 0.000 2.312 133 I HA 0.485 4.655 4.170 0.000 0.000 0.290 133 I C 0.131 176.224 176.117 -0.040 0.000 1.008 133 I CA -0.401 60.910 61.300 0.018 0.000 1.226 133 I CB 0.461 38.420 38.000 -0.068 0.000 1.371 133 I HN 0.681 nan 8.210 nan 0.000 0.468 134 R N 0.000 120.508 120.500 0.014 0.000 2.786 134 R HA 0.000 4.340 4.340 0.000 0.000 0.208 134 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 134 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535