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 1nhg_1_B DATA FIRST_RESID 97 DATA SEQUENCE EDICFIAGIG DTNGYGWGIA KELSKRNVKI IFGIWPPVYN IFMKNYKNGK DATA SEQUENCE FDNDMIIDKD KKMNILDMLP FDASFDTAND IDEETKNNKR YNMLQNYTIE DATA SEQUENCE DVANLIHQKY GKINMLVHSL ANAKEVQKDL LNTSRKGYLD ALSKSSYSLI DATA SEQUENCE SLCKYFVNIM KPQSSIISLT YHASQKVVPG YGGGMSSAKA ALESDTRVLA DATA SEQUENCE YHLGRNYNIR INTISAGPLK SRAATAINK 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.608 176.600 0.013 0.000 1.382 97 E CA 0.000 56.408 56.400 0.013 0.000 0.976 97 E CB 0.000 29.710 29.700 0.016 0.000 0.812 98 D N 2.974 123.377 120.400 0.005 0.000 2.264 98 D HA 0.369 5.010 4.640 0.000 0.000 0.250 98 D C 0.247 176.545 176.300 -0.004 0.000 1.113 98 D CA -0.169 53.834 54.000 0.005 0.000 0.871 98 D CB 1.259 42.059 40.800 -0.001 0.000 1.167 98 D HN 0.198 nan 8.370 nan 0.000 0.447 99 I N 1.925 122.500 120.570 0.007 0.000 2.447 99 I HA 0.162 4.332 4.170 0.000 0.000 0.287 99 I C -0.074 176.060 176.117 0.028 0.000 1.023 99 I CA -0.670 60.628 61.300 -0.004 0.000 1.083 99 I CB 1.354 39.354 38.000 -0.000 0.000 1.245 99 I HN 0.330 nan 8.210 nan 0.000 0.434 100 C N 7.292 126.605 119.300 0.023 0.000 2.382 100 C HA 0.613 5.073 4.460 0.000 0.000 0.327 100 C C -0.433 174.628 174.990 0.119 0.000 1.250 100 C CA -0.677 58.371 59.018 0.049 0.000 1.707 100 C CB 0.613 28.356 27.740 0.005 0.000 2.272 100 C HN 0.704 nan 8.230 nan 0.000 0.506 101 F N 6.990 126.907 119.950 -0.055 0.000 2.388 101 F HA 0.689 5.216 4.527 0.000 0.000 0.358 101 F C -0.442 175.274 175.800 -0.140 0.000 1.122 101 F CA -0.754 57.200 58.000 -0.077 0.000 1.056 101 F CB 0.567 39.515 39.000 -0.086 0.000 1.155 101 F HN 0.493 nan 8.300 nan 0.000 0.461 102 I N 6.602 126.845 120.570 -0.546 0.000 2.330 102 I HA 0.400 4.570 4.170 0.000 0.000 0.289 102 I C -0.278 175.263 176.117 -0.960 0.000 1.001 102 I CA -0.655 60.280 61.300 -0.607 0.000 1.193 102 I CB 1.520 39.336 38.000 -0.307 0.000 1.345 102 I HN 0.702 nan 8.210 nan 0.000 0.461 103 A N 5.080 127.313 122.820 -0.978 0.000 2.253 103 A HA 0.740 5.060 4.320 0.000 0.000 0.316 103 A C 0.510 177.839 177.584 -0.426 0.000 1.327 103 A CA -0.200 51.344 52.037 -0.821 0.000 0.917 103 A CB 0.440 18.905 19.000 -0.892 0.000 1.162 103 A HN 1.052 nan 8.150 nan 0.000 0.535 104 G N 1.830 110.462 108.800 -0.280 0.000 2.857 104 G HA2 0.019 3.979 3.960 0.000 0.000 0.166 104 G HA3 0.019 3.979 3.960 0.000 0.000 0.166 104 G C -0.788 173.959 174.900 -0.254 0.000 1.060 104 G CA -0.432 44.531 45.100 -0.229 0.000 0.976 104 G HN 0.773 nan 8.290 nan 0.000 0.549 105 I N 0.682 121.080 120.570 -0.286 0.000 2.512 105 I HA 0.578 4.748 4.170 0.000 0.000 0.287 105 I C 0.985 176.887 176.117 -0.358 0.000 1.069 105 I CA -0.311 60.758 61.300 -0.385 0.000 1.056 105 I CB 2.128 39.684 38.000 -0.739 0.000 1.229 105 I HN 0.317 nan 8.210 nan 0.000 0.429 106 G N 3.878 112.557 108.800 -0.202 0.000 3.146 106 G HA2 0.308 4.268 3.960 0.000 0.000 0.238 106 G HA3 0.308 4.268 3.960 0.000 0.000 0.238 106 G C -0.375 174.613 174.900 0.147 0.000 1.022 106 G CA 0.267 45.335 45.100 -0.054 0.000 0.880 106 G HN 0.698 nan 8.290 nan 0.000 0.533 107 D N -2.446 117.985 120.400 0.052 0.000 3.010 107 D HA 0.225 4.866 4.640 0.000 0.000 0.353 107 D C 0.447 176.532 176.300 -0.358 0.000 1.415 107 D CA 0.290 54.262 54.000 -0.047 0.000 0.864 107 D CB -0.066 40.706 40.800 -0.047 0.000 1.445 107 D HN -0.028 nan 8.370 nan 0.000 0.516 108 T N -3.158 110.967 114.554 -0.715 0.000 3.176 108 T HA 0.268 4.618 4.350 0.000 0.000 0.263 108 T C 0.060 174.470 174.700 -0.485 0.000 1.021 108 T CA -0.314 61.151 62.100 -1.058 0.000 0.905 108 T CB -0.557 67.260 68.868 -1.752 0.000 1.057 108 T HN 0.348 nan 8.240 nan 0.000 0.558 109 N N 1.048 119.587 118.700 -0.269 0.000 2.254 109 N HA 0.203 4.943 4.740 0.000 0.000 0.190 109 N C 1.026 176.439 175.510 -0.160 0.000 1.107 109 N CA 0.084 53.029 53.050 -0.175 0.000 0.869 109 N CB 0.757 39.160 38.487 -0.139 0.000 0.983 109 N HN 0.597 nan 8.380 nan 0.000 0.487 110 G N -0.646 108.078 108.800 -0.126 0.000 2.568 110 G HA2 0.258 4.218 3.960 0.000 0.000 0.293 110 G HA3 0.258 4.218 3.960 0.000 0.000 0.293 110 G C 0.054 174.895 174.900 -0.099 0.000 1.347 110 G CA -0.294 44.717 45.100 -0.149 0.000 1.039 110 G HN -0.027 nan 8.290 nan 0.000 0.523 111 Y N 0.404 120.696 120.300 -0.013 0.000 2.395 111 Y HA 0.066 4.616 4.550 0.000 0.000 0.293 111 Y C 2.851 178.733 175.900 -0.029 0.000 1.123 111 Y CA 0.953 59.047 58.100 -0.011 0.000 1.227 111 Y CB -0.390 38.054 38.460 -0.026 0.000 1.012 111 Y HN 0.508 nan 8.280 nan 0.000 0.552 112 G N -0.339 108.509 108.800 0.080 0.000 2.440 112 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 112 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 112 G C 1.670 176.542 174.900 -0.047 0.000 1.154 112 G CA 0.705 45.772 45.100 -0.056 0.000 0.767 112 G HN 0.533 nan 8.290 nan 0.000 0.552 113 W N 1.740 122.947 121.300 -0.156 0.000 2.381 113 W HA -0.044 4.616 4.660 0.000 0.000 0.301 113 W C 2.372 178.879 176.519 -0.020 0.000 1.205 113 W CA 1.388 58.667 57.345 -0.110 0.000 1.285 113 W CB -0.417 28.975 29.460 -0.114 0.000 1.133 113 W HN 0.241 nan 8.180 nan 0.000 0.521 114 G N 0.987 109.891 108.800 0.172 0.000 2.432 114 G HA2 -0.263 3.698 3.960 0.000 0.000 0.219 114 G HA3 -0.263 3.698 3.960 0.000 0.000 0.219 114 G C 1.547 176.454 174.900 0.011 0.000 1.135 114 G CA 1.119 46.285 45.100 0.110 0.000 0.767 114 G HN 0.285 nan 8.290 nan 0.000 0.550 115 I N 1.071 121.640 120.570 -0.001 0.000 2.286 115 I HA -0.105 4.065 4.170 0.000 0.000 0.245 115 I C 3.252 179.314 176.117 -0.093 0.000 1.104 115 I CA 0.833 62.107 61.300 -0.042 0.000 1.397 115 I CB -0.150 37.821 38.000 -0.049 0.000 1.072 115 I HN 0.241 nan 8.210 nan 0.000 0.417 116 A N 0.610 123.337 122.820 -0.155 0.000 1.902 116 A HA -0.246 4.074 4.320 0.000 0.000 0.217 116 A C 2.357 179.804 177.584 -0.228 0.000 1.181 116 A CA 1.698 53.630 52.037 -0.175 0.000 0.623 116 A CB -0.488 18.390 19.000 -0.203 0.000 0.818 116 A HN 0.269 nan 8.150 nan 0.000 0.443 117 K N -0.684 119.525 120.400 -0.318 0.000 2.032 117 K HA -0.172 4.148 4.320 0.000 0.000 0.209 117 K C 1.987 178.525 176.600 -0.104 0.000 1.048 117 K CA 1.573 57.722 56.287 -0.229 0.000 0.927 117 K CB -0.086 32.312 32.500 -0.170 0.000 0.712 117 K HN 0.375 nan 8.250 nan 0.000 0.441 118 E N 0.644 120.801 120.200 -0.072 0.000 2.150 118 E HA -0.145 4.206 4.350 0.000 0.000 0.193 118 E C 2.057 178.630 176.600 -0.044 0.000 0.985 118 E CA 0.780 57.156 56.400 -0.040 0.000 0.814 118 E CB -0.057 29.629 29.700 -0.023 0.000 0.752 118 E HN 0.346 nan 8.360 nan 0.000 0.466 119 L N 1.195 122.383 121.223 -0.058 0.000 2.093 119 L HA -0.151 4.189 4.340 0.000 0.000 0.208 119 L C 2.444 179.284 176.870 -0.050 0.000 1.085 119 L CA 1.337 56.147 54.840 -0.050 0.000 0.755 119 L CB -0.381 41.647 42.059 -0.052 0.000 0.904 119 L HN 0.112 nan 8.230 nan 0.000 0.435 120 S N -0.807 114.853 115.700 -0.066 0.000 2.423 120 S HA -0.155 4.315 4.470 0.000 0.000 0.231 120 S C 1.834 176.411 174.600 -0.038 0.000 1.014 120 S CA 0.608 58.772 58.200 -0.059 0.000 0.965 120 S CB -0.248 62.905 63.200 -0.079 0.000 0.785 120 S HN 0.359 nan 8.310 nan 0.000 0.495 121 K N 1.312 121.692 120.400 -0.032 0.000 2.103 121 K HA -0.001 4.319 4.320 0.000 0.000 0.207 121 K C 1.871 178.461 176.600 -0.016 0.000 1.048 121 K CA 1.113 57.389 56.287 -0.018 0.000 0.930 121 K CB -0.135 32.357 32.500 -0.013 0.000 0.716 121 K HN 0.397 nan 8.250 nan 0.000 0.444 122 R N 0.848 121.336 120.500 -0.019 0.000 2.356 122 R HA 0.100 4.440 4.340 0.000 0.000 0.234 122 R C -0.241 176.049 176.300 -0.016 0.000 0.929 122 R CA -0.023 56.068 56.100 -0.015 0.000 1.084 122 R CB -0.009 30.282 30.300 -0.015 0.000 1.105 122 R HN 0.213 nan 8.270 nan 0.000 0.515 123 N N 0.420 119.108 118.700 -0.020 0.000 2.747 123 N HA -0.132 4.609 4.740 0.000 0.000 0.249 123 N C -0.229 175.266 175.510 -0.025 0.000 1.107 123 N CA 1.196 54.234 53.050 -0.021 0.000 0.707 123 N CB -1.682 36.798 38.487 -0.013 0.000 1.054 123 N HN 0.246 nan 8.380 nan 0.000 0.555 124 V N -1.493 118.403 119.914 -0.031 0.000 2.509 124 V HA 0.528 4.648 4.120 0.000 0.000 0.284 124 V C 0.673 176.737 176.094 -0.049 0.000 1.047 124 V CA -0.787 61.494 62.300 -0.032 0.000 0.952 124 V CB 1.484 33.291 31.823 -0.026 0.000 0.988 124 V HN 0.015 nan 8.190 nan 0.000 0.469 125 K N 5.843 126.209 120.400 -0.057 0.000 2.412 125 K HA 0.462 4.782 4.320 0.000 0.000 0.281 125 K C -0.337 176.205 176.600 -0.096 0.000 1.027 125 K CA 0.024 56.255 56.287 -0.093 0.000 0.989 125 K CB 0.349 32.777 32.500 -0.121 0.000 0.935 125 K HN 0.677 nan 8.250 nan 0.000 0.475 126 I N 4.986 125.478 120.570 -0.129 0.000 2.378 126 I HA 0.331 4.501 4.170 0.000 0.000 0.291 126 I C 0.003 176.034 176.117 -0.142 0.000 0.992 126 I CA -0.573 60.666 61.300 -0.102 0.000 1.154 126 I CB 0.895 38.824 38.000 -0.117 0.000 1.315 126 I HN 0.472 nan 8.210 nan 0.000 0.448 127 I N 5.924 126.512 120.570 0.030 0.000 2.362 127 I HA 0.335 4.505 4.170 0.000 0.000 0.289 127 I C -0.625 175.729 176.117 0.396 0.000 0.994 127 I CA -0.561 60.816 61.300 0.128 0.000 1.158 127 I CB 1.441 39.566 38.000 0.209 0.000 1.315 127 I HN 0.205 nan 8.210 nan 0.000 0.451 128 F N 3.418 123.425 119.950 0.096 0.000 2.394 128 F HA 0.493 5.020 4.527 0.000 0.000 0.340 128 F C 0.936 176.818 175.800 0.137 0.000 1.105 128 F CA -1.533 56.475 58.000 0.014 0.000 1.124 128 F CB 1.598 40.578 39.000 -0.033 0.000 1.145 128 F HN 0.372 nan 8.300 nan 0.000 0.505 129 G N 5.046 113.923 108.800 0.128 0.000 2.522 129 G HA2 0.564 4.524 3.960 0.000 0.000 0.318 129 G HA3 0.564 4.524 3.960 0.000 0.000 0.318 129 G C -0.819 174.192 174.900 0.185 0.000 1.192 129 G CA -0.392 44.839 45.100 0.218 0.000 0.988 129 G HN 0.322 nan 8.290 nan 0.000 0.480 130 I N 1.929 122.660 120.570 0.267 0.000 2.377 130 I HA 0.285 4.456 4.170 0.000 0.000 0.293 130 I C -0.296 176.002 176.117 0.301 0.000 0.987 130 I CA -1.772 59.651 61.300 0.204 0.000 1.185 130 I CB 1.528 39.664 38.000 0.226 0.000 1.341 130 I HN 0.484 nan 8.210 nan 0.000 0.455 131 W N 9.488 130.814 121.300 0.043 0.000 2.308 131 W HA 0.224 4.884 4.660 0.000 0.000 0.324 131 W C -1.688 174.798 176.519 -0.055 0.000 1.387 131 W CA -1.511 55.827 57.345 -0.012 0.000 1.250 131 W CB 0.344 29.791 29.460 -0.022 0.000 1.257 131 W HN 0.423 nan 8.180 nan 0.000 0.554 132 P HA -0.254 nan 4.420 nan 0.000 0.217 132 P C -1.228 175.725 177.300 -0.578 0.000 1.158 132 P CA 2.957 65.677 63.100 -0.635 0.000 0.887 132 P CB -0.736 30.103 31.700 -1.436 0.000 0.792 133 P HA -0.133 nan 4.420 nan 0.000 0.217 133 P C 1.167 178.316 177.300 -0.251 0.000 1.148 133 P CA 1.460 64.214 63.100 -0.577 0.000 0.828 133 P CB -0.381 30.738 31.700 -0.968 0.000 0.783 134 V N -6.382 113.464 119.914 -0.114 0.000 3.380 134 V HA 0.197 4.317 4.120 0.000 0.000 0.307 134 V C 1.766 177.953 176.094 0.155 0.000 1.434 134 V CA -0.278 62.058 62.300 0.059 0.000 1.075 134 V CB -1.371 30.538 31.823 0.144 0.000 0.954 134 V HN -0.052 nan 8.190 nan 0.000 0.444 135 Y N 2.935 123.230 120.300 -0.007 0.000 2.097 135 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 135 Y C 2.235 178.217 175.900 0.138 0.000 1.152 135 Y CA 2.597 60.736 58.100 0.064 0.000 1.136 135 Y CB -0.454 37.991 38.460 -0.026 0.000 0.975 135 Y HN 0.377 nan 8.280 nan 0.000 0.498 136 N N 0.216 118.905 118.700 -0.019 0.000 2.120 136 N HA -0.184 4.556 4.740 0.000 0.000 0.188 136 N C 1.791 177.274 175.510 -0.045 0.000 1.024 136 N CA 1.534 54.530 53.050 -0.091 0.000 0.852 136 N CB -0.636 37.850 38.487 -0.002 0.000 1.003 136 N HN 0.523 nan 8.380 nan 0.000 0.424 137 I N -0.280 120.305 120.570 0.025 0.000 2.361 137 I HA -0.133 4.038 4.170 0.000 0.000 0.251 137 I C 1.763 177.939 176.117 0.098 0.000 1.133 137 I CA 1.021 62.349 61.300 0.047 0.000 1.413 137 I CB -0.408 37.633 38.000 0.068 0.000 1.073 137 I HN 0.067 nan 8.210 nan 0.000 0.424 138 F N 0.363 120.334 119.950 0.035 0.000 2.113 138 F HA -0.194 4.333 4.527 0.000 0.000 0.297 138 F C 2.300 178.179 175.800 0.132 0.000 1.103 138 F CA 1.679 59.776 58.000 0.162 0.000 1.248 138 F CB -0.247 38.849 39.000 0.159 0.000 0.999 138 F HN -0.007 nan 8.300 nan 0.000 0.475 139 M N 0.480 120.134 119.600 0.090 0.000 2.117 139 M HA -0.219 4.261 4.480 0.000 0.000 0.262 139 M C 2.242 178.529 176.300 -0.022 0.000 1.065 139 M CA 1.598 56.911 55.300 0.022 0.000 1.114 139 M CB -1.411 31.090 32.600 -0.165 0.000 1.361 139 M HN 0.185 nan 8.290 nan 0.000 0.408 140 K N 0.502 120.858 120.400 -0.074 0.000 2.001 140 K HA -0.203 4.117 4.320 0.000 0.000 0.214 140 K C 1.724 178.204 176.600 -0.199 0.000 1.050 140 K CA 1.684 57.907 56.287 -0.106 0.000 0.934 140 K CB -0.097 32.352 32.500 -0.085 0.000 0.718 140 K HN 0.300 nan 8.250 nan 0.000 0.443 141 N N -0.025 118.498 118.700 -0.295 0.000 2.149 141 N HA -0.207 4.533 4.740 0.000 0.000 0.188 141 N C 1.780 176.823 175.510 -0.780 0.000 1.019 141 N CA 1.271 53.972 53.050 -0.580 0.000 0.857 141 N CB -0.523 37.491 38.487 -0.788 0.000 0.997 141 N HN 0.321 nan 8.380 nan 0.000 0.426 142 Y N 2.046 121.893 120.300 -0.754 0.000 2.114 142 Y HA -0.170 4.380 4.550 0.000 0.000 0.284 142 Y C 2.518 178.263 175.900 -0.259 0.000 1.143 142 Y CA 1.723 59.540 58.100 -0.473 0.000 1.135 142 Y CB -0.364 37.992 38.460 -0.174 0.000 0.980 142 Y HN -0.091 nan 8.280 nan 0.000 0.499 143 K N -0.029 120.204 120.400 -0.278 0.000 2.057 143 K HA -0.174 4.146 4.320 0.000 0.000 0.207 143 K C 1.256 177.685 176.600 -0.284 0.000 1.049 143 K CA 1.595 57.707 56.287 -0.291 0.000 0.931 143 K CB -0.215 32.219 32.500 -0.110 0.000 0.714 143 K HN 0.315 nan 8.250 nan 0.000 0.440 144 N N 0.283 118.826 118.700 -0.261 0.000 2.501 144 N HA 0.001 4.741 4.740 0.000 0.000 0.195 144 N C 0.188 175.548 175.510 -0.250 0.000 1.213 144 N CA 1.045 53.962 53.050 -0.222 0.000 0.864 144 N CB 0.553 38.925 38.487 -0.192 0.000 0.999 144 N HN 0.438 nan 8.380 nan 0.000 0.454 145 G N 1.361 109.970 108.800 -0.319 0.000 2.295 145 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 145 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 145 G C 1.049 175.791 174.900 -0.264 0.000 1.055 145 G CA 0.128 45.063 45.100 -0.275 0.000 0.922 145 G HN 0.219 nan 8.290 nan 0.000 0.503 146 K N -0.846 119.291 120.400 -0.438 0.000 2.305 146 K HA 0.182 4.502 4.320 0.000 0.000 0.199 146 K C 1.342 177.785 176.600 -0.262 0.000 1.047 146 K CA 0.689 56.718 56.287 -0.429 0.000 0.976 146 K CB -0.025 32.090 32.500 -0.642 0.000 0.765 146 K HN 0.494 nan 8.250 nan 0.000 0.474 147 F N 0.765 120.661 119.950 -0.089 0.000 2.639 147 F HA 0.176 4.703 4.527 0.000 0.000 0.302 147 F C 1.118 176.958 175.800 0.066 0.000 1.097 147 F CA -1.006 56.961 58.000 -0.056 0.000 1.294 147 F CB -0.187 38.778 39.000 -0.059 0.000 1.027 147 F HN -0.123 nan 8.300 nan 0.000 0.550 148 D N 0.408 120.892 120.400 0.141 0.000 2.123 148 D HA -0.178 4.463 4.640 0.000 0.000 0.196 148 D C 1.994 178.377 176.300 0.140 0.000 0.992 148 D CA 1.311 55.381 54.000 0.117 0.000 0.833 148 D CB -0.071 40.740 40.800 0.019 0.000 0.954 148 D HN 0.068 nan 8.370 nan 0.000 0.455 149 N N 0.383 119.151 118.700 0.113 0.000 2.331 149 N HA -0.092 4.648 4.740 0.000 0.000 0.180 149 N C 0.647 176.250 175.510 0.155 0.000 1.019 149 N CA 0.740 53.853 53.050 0.105 0.000 0.881 149 N CB 0.028 38.554 38.487 0.066 0.000 0.972 149 N HN 0.190 nan 8.380 nan 0.000 0.435 150 D N 0.004 120.528 120.400 0.206 0.000 2.355 150 D HA 0.062 4.702 4.640 0.000 0.000 0.218 150 D C 1.304 177.923 176.300 0.532 0.000 1.004 150 D CA 0.380 54.555 54.000 0.292 0.000 0.880 150 D CB 0.056 40.904 40.800 0.080 0.000 0.911 150 D HN 0.306 nan 8.370 nan 0.000 0.528 151 M N 0.012 119.877 119.600 0.441 0.000 2.428 151 M HA 0.191 4.671 4.480 0.000 0.000 0.239 151 M C 0.238 176.660 176.300 0.204 0.000 1.121 151 M CA 0.012 55.541 55.300 0.381 0.000 1.019 151 M CB 0.853 33.680 32.600 0.379 0.000 1.485 151 M HN -0.187 nan 8.290 nan 0.000 0.484 152 I N 1.717 122.394 120.570 0.178 0.000 2.396 152 I HA 0.128 4.298 4.170 0.000 0.000 0.289 152 I C -0.179 175.995 176.117 0.095 0.000 1.056 152 I CA -0.008 61.360 61.300 0.113 0.000 1.365 152 I CB 0.691 38.748 38.000 0.095 0.000 1.407 152 I HN 0.113 nan 8.210 nan 0.000 0.509 153 I N 6.987 127.595 120.570 0.064 0.000 2.361 153 I HA 0.131 4.301 4.170 0.000 0.000 0.282 153 I C 0.516 176.655 176.117 0.036 0.000 1.075 153 I CA -0.365 60.962 61.300 0.044 0.000 1.205 153 I CB 0.413 38.426 38.000 0.022 0.000 1.406 153 I HN 0.625 nan 8.210 nan 0.000 0.481 154 D N 3.879 124.303 120.400 0.040 0.000 2.851 154 D HA -0.338 4.302 4.640 0.000 0.000 0.551 154 D C 0.998 177.314 176.300 0.026 0.000 0.649 154 D CA 1.900 55.919 54.000 0.032 0.000 1.555 154 D CB -0.430 40.386 40.800 0.026 0.000 0.307 154 D HN 0.483 nan 8.370 nan 0.000 0.315 155 K N 1.815 122.227 120.400 0.021 0.000 3.443 155 K HA -0.072 4.248 4.320 0.000 0.000 0.290 155 K C -0.029 176.582 176.600 0.018 0.000 0.785 155 K CA 0.495 56.792 56.287 0.017 0.000 1.004 155 K CB -0.561 31.946 32.500 0.013 0.000 1.084 155 K HN 0.285 nan 8.250 nan 0.000 0.366 156 D N 1.459 121.873 120.400 0.023 0.000 2.702 156 D HA -0.192 4.448 4.640 0.000 0.000 0.233 156 D C -0.865 175.449 176.300 0.024 0.000 1.164 156 D CA 1.135 55.150 54.000 0.024 0.000 0.638 156 D CB -0.373 40.438 40.800 0.020 0.000 1.041 156 D HN 0.387 nan 8.370 nan 0.000 0.422 157 K N 0.349 120.765 120.400 0.026 0.000 2.123 157 K HA 0.421 4.741 4.320 0.000 0.000 0.259 157 K C 0.086 176.706 176.600 0.034 0.000 0.960 157 K CA -0.862 55.438 56.287 0.023 0.000 0.872 157 K CB 1.520 34.029 32.500 0.014 0.000 1.079 157 K HN -0.153 nan 8.250 nan 0.000 0.440 158 K N 2.840 123.260 120.400 0.032 0.000 2.339 158 K HA 0.207 4.527 4.320 0.000 0.000 0.264 158 K C -0.461 176.159 176.600 0.035 0.000 0.986 158 K CA -0.349 55.967 56.287 0.049 0.000 0.866 158 K CB 0.908 33.439 32.500 0.051 0.000 1.103 158 K HN 0.576 nan 8.250 nan 0.000 0.441 159 M N 4.040 123.662 119.600 0.036 0.000 2.501 159 M HA -0.020 4.460 4.480 0.000 0.000 0.363 159 M C -0.803 175.485 176.300 -0.020 0.000 1.708 159 M CA 0.624 55.913 55.300 -0.019 0.000 1.078 159 M CB -0.076 32.486 32.600 -0.062 0.000 2.107 159 M HN 0.487 nan 8.290 nan 0.000 0.466 160 N N 6.101 124.773 118.700 -0.048 0.000 2.406 160 N HA 0.362 5.102 4.740 0.000 0.000 0.251 160 N C -1.110 174.324 175.510 -0.128 0.000 1.069 160 N CA -0.064 52.954 53.050 -0.052 0.000 0.947 160 N CB 0.624 39.089 38.487 -0.037 0.000 1.111 160 N HN 0.563 nan 8.380 nan 0.000 0.497 161 I N 3.412 123.889 120.570 -0.154 0.000 2.297 161 I HA 0.095 4.265 4.170 0.000 0.000 0.291 161 I C 1.369 177.361 176.117 -0.208 0.000 1.033 161 I CA -0.373 60.739 61.300 -0.312 0.000 1.253 161 I CB 1.202 38.917 38.000 -0.475 0.000 1.396 161 I HN 0.490 nan 8.210 nan 0.000 0.476 162 L N 4.382 125.470 121.223 -0.225 0.000 1.976 162 L HA -0.055 4.285 4.340 0.000 0.000 0.209 162 L C 0.533 177.332 176.870 -0.118 0.000 1.071 162 L CA 1.863 56.588 54.840 -0.193 0.000 0.746 162 L CB 0.177 42.033 42.059 -0.339 0.000 0.890 162 L HN 0.706 nan 8.230 nan 0.000 0.432 163 D N -2.068 118.257 120.400 -0.124 0.000 2.599 163 D HA 0.368 5.008 4.640 0.000 0.000 0.252 163 D C -1.287 175.036 176.300 0.040 0.000 1.232 163 D CA -0.439 53.576 54.000 0.025 0.000 0.819 163 D CB 1.937 42.830 40.800 0.155 0.000 1.401 163 D HN -0.081 nan 8.370 nan 0.000 0.429 164 M N 2.408 122.099 119.600 0.152 0.000 2.060 164 M HA 0.383 4.863 4.480 0.000 0.000 0.275 164 M C -1.110 175.405 176.300 0.358 0.000 0.919 164 M CA -0.393 55.066 55.300 0.265 0.000 0.970 164 M CB 1.631 34.386 32.600 0.260 0.000 1.670 164 M HN 0.108 nan 8.290 nan 0.000 0.440 165 L N 4.483 125.903 121.223 0.329 0.000 2.334 165 L HA 0.724 5.064 4.340 0.000 0.000 0.276 165 L C -2.210 174.756 176.870 0.159 0.000 1.014 165 L CA -2.112 52.866 54.840 0.230 0.000 0.815 165 L CB 1.473 43.660 42.059 0.212 0.000 1.268 165 L HN 0.331 nan 8.230 nan 0.000 0.428 166 P HA 0.137 nan 4.420 nan 0.000 0.271 166 P C -1.207 176.242 177.300 0.247 0.000 1.216 166 P CA 0.086 63.055 63.100 -0.218 0.000 0.771 166 P CB 0.850 32.198 31.700 -0.587 0.000 0.864 167 F N 2.442 122.485 119.950 0.155 0.000 2.605 167 F HA 0.381 4.908 4.527 0.000 0.000 0.320 167 F C -1.830 174.185 175.800 0.358 0.000 1.159 167 F CA -0.798 57.381 58.000 0.297 0.000 0.999 167 F CB 1.847 41.045 39.000 0.330 0.000 1.258 167 F HN 0.110 nan 8.300 nan 0.000 0.464 168 D N 4.654 124.890 120.400 -0.274 0.000 2.471 168 D HA 0.442 5.082 4.640 0.000 0.000 0.245 168 D C 0.456 176.435 176.300 -0.535 0.000 1.116 168 D CA 0.004 53.929 54.000 -0.125 0.000 0.853 168 D CB 2.181 43.287 40.800 0.510 0.000 1.123 168 D HN 0.762 nan 8.370 nan 0.000 0.540 169 A N 2.539 124.929 122.820 -0.716 0.000 2.216 169 A HA -0.097 4.223 4.320 0.000 0.000 0.214 169 A C 1.695 179.156 177.584 -0.205 0.000 1.160 169 A CA 1.304 53.083 52.037 -0.430 0.000 0.725 169 A CB -0.176 18.683 19.000 -0.235 0.000 0.784 169 A HN 0.502 nan 8.150 nan 0.000 0.472 170 S N -1.446 114.055 115.700 -0.331 0.000 2.558 170 S HA 0.298 4.768 4.470 0.000 0.000 0.217 170 S C -0.116 174.181 174.600 -0.505 0.000 0.975 170 S CA -0.276 57.665 58.200 -0.433 0.000 0.912 170 S CB -0.284 62.555 63.200 -0.601 0.000 0.776 170 S HN 0.238 nan 8.310 nan 0.000 0.526 171 F N 2.431 122.425 119.950 0.072 0.000 2.427 171 F HA 0.489 5.016 4.527 0.000 0.000 0.348 171 F C 0.728 176.564 175.800 0.061 0.000 1.125 171 F CA -1.926 56.115 58.000 0.069 0.000 0.989 171 F CB 1.262 40.303 39.000 0.070 0.000 1.165 171 F HN -0.093 nan 8.300 nan 0.000 0.442 172 D N 0.683 121.237 120.400 0.257 0.000 2.110 172 D HA -0.037 4.603 4.640 0.000 0.000 0.202 172 D C 1.010 177.288 176.300 -0.036 0.000 0.975 172 D CA 1.520 55.624 54.000 0.174 0.000 0.839 172 D CB 0.174 41.166 40.800 0.320 0.000 0.996 172 D HN 0.541 nan 8.370 nan 0.000 0.464 173 T N -3.168 111.399 114.554 0.021 0.000 2.907 173 T HA 0.630 4.980 4.350 0.000 0.000 0.290 173 T C 1.069 175.728 174.700 -0.068 0.000 1.066 173 T CA -0.321 61.738 62.100 -0.068 0.000 1.012 173 T CB 2.134 70.992 68.868 -0.018 0.000 1.184 173 T HN -0.052 nan 8.240 nan 0.000 0.522 174 A N 1.309 124.057 122.820 -0.120 0.000 1.986 174 A HA -0.106 4.214 4.320 0.000 0.000 0.220 174 A C 1.859 179.358 177.584 -0.142 0.000 1.171 174 A CA 1.686 53.621 52.037 -0.169 0.000 0.640 174 A CB -0.998 17.910 19.000 -0.154 0.000 0.811 174 A HN 0.946 nan 8.150 nan 0.000 0.451 175 N N -1.440 117.213 118.700 -0.077 0.000 2.327 175 N HA 0.003 4.743 4.740 0.000 0.000 0.231 175 N C -0.391 175.102 175.510 -0.028 0.000 1.130 175 N CA 0.321 53.336 53.050 -0.058 0.000 0.845 175 N CB 0.150 38.619 38.487 -0.030 0.000 1.073 175 N HN 0.291 nan 8.380 nan 0.000 0.496 176 D N 0.653 121.039 120.400 -0.023 0.000 2.423 176 D HA 0.115 4.755 4.640 0.000 0.000 0.208 176 D C 0.912 177.232 176.300 0.032 0.000 1.068 176 D CA -0.162 53.884 54.000 0.077 0.000 0.860 176 D CB 1.268 42.192 40.800 0.207 0.000 0.992 176 D HN 0.525 nan 8.370 nan 0.000 0.504 177 I N 1.564 121.961 120.570 -0.288 0.000 2.471 177 I HA 0.096 4.266 4.170 0.000 0.000 0.286 177 I C 0.173 176.120 176.117 -0.282 0.000 1.079 177 I CA -0.676 60.213 61.300 -0.685 0.000 1.398 177 I CB 0.801 38.269 38.000 -0.887 0.000 1.403 177 I HN -0.195 nan 8.210 nan 0.000 0.530 178 D N 5.254 125.554 120.400 -0.166 0.000 2.358 178 D HA 0.023 4.663 4.640 0.000 0.000 0.244 178 D C 0.354 176.595 176.300 -0.098 0.000 1.163 178 D CA -0.400 53.559 54.000 -0.068 0.000 0.945 178 D CB 1.240 42.044 40.800 0.008 0.000 1.152 178 D HN 0.676 nan 8.370 nan 0.000 0.451 179 E N 0.158 120.321 120.200 -0.060 0.000 2.085 179 E HA -0.249 4.101 4.350 0.000 0.000 0.194 179 E C 1.743 178.309 176.600 -0.057 0.000 0.994 179 E CA 1.260 57.628 56.400 -0.054 0.000 0.801 179 E CB 0.030 29.710 29.700 -0.032 0.000 0.743 179 E HN 0.662 nan 8.360 nan 0.000 0.453 180 E N 0.258 120.428 120.200 -0.050 0.000 2.023 180 E HA -0.204 4.146 4.350 0.000 0.000 0.196 180 E C 2.207 178.751 176.600 -0.094 0.000 1.003 180 E CA 2.205 58.575 56.400 -0.050 0.000 0.809 180 E CB -0.042 29.640 29.700 -0.030 0.000 0.755 180 E HN 0.294 nan 8.360 nan 0.000 0.449 181 T N -1.050 113.413 114.554 -0.152 0.000 2.867 181 T HA -0.151 4.199 4.350 0.000 0.000 0.268 181 T C 1.885 176.382 174.700 -0.338 0.000 1.057 181 T CA 1.423 63.318 62.100 -0.341 0.000 1.136 181 T CB -0.240 68.377 68.868 -0.418 0.000 0.874 181 T HN 0.126 nan 8.240 nan 0.000 0.466 182 K N 1.238 121.524 120.400 -0.191 0.000 2.103 182 K HA -0.075 4.245 4.320 0.000 0.000 0.207 182 K C 1.619 178.217 176.600 -0.003 0.000 1.048 182 K CA 1.468 57.711 56.287 -0.073 0.000 0.930 182 K CB -0.077 32.374 32.500 -0.081 0.000 0.716 182 K HN 0.319 nan 8.250 nan 0.000 0.444 183 N N 0.803 119.489 118.700 -0.024 0.000 2.236 183 N HA -0.053 4.687 4.740 0.000 0.000 0.196 183 N C -0.262 175.259 175.510 0.019 0.000 1.114 183 N CA -0.030 53.024 53.050 0.007 0.000 0.859 183 N CB -0.129 38.356 38.487 -0.003 0.000 0.982 183 N HN 0.222 nan 8.380 nan 0.000 0.493 184 N N 1.828 120.531 118.700 0.006 0.000 2.353 184 N HA -0.128 4.612 4.740 0.000 0.000 0.248 184 N C 1.335 176.895 175.510 0.084 0.000 1.240 184 N CA 0.084 53.156 53.050 0.037 0.000 0.862 184 N CB 0.844 39.346 38.487 0.025 0.000 1.086 184 N HN -0.167 nan 8.380 nan 0.000 0.453 185 K N 2.314 122.748 120.400 0.056 0.000 2.107 185 K HA -0.188 4.132 4.320 0.000 0.000 0.211 185 K C 1.168 177.793 176.600 0.041 0.000 1.049 185 K CA 1.759 58.071 56.287 0.041 0.000 0.927 185 K CB 0.059 32.572 32.500 0.022 0.000 0.714 185 K HN 0.552 nan 8.250 nan 0.000 0.452 186 R N -1.068 119.465 120.500 0.055 0.000 2.200 186 R HA -0.001 4.339 4.340 0.000 0.000 0.208 186 R C 1.818 178.034 176.300 -0.139 0.000 1.033 186 R CA 1.055 57.127 56.100 -0.046 0.000 1.000 186 R CB -0.354 29.865 30.300 -0.134 0.000 0.906 186 R HN 0.364 nan 8.270 nan 0.000 0.462 187 Y N 0.486 120.706 120.300 -0.134 0.000 2.479 187 Y HA 0.181 4.731 4.550 0.000 0.000 0.283 187 Y C 1.970 177.830 175.900 -0.067 0.000 1.109 187 Y CA -0.345 57.641 58.100 -0.189 0.000 1.239 187 Y CB -0.499 37.823 38.460 -0.230 0.000 1.108 187 Y HN 0.069 nan 8.280 nan 0.000 0.548 188 N N 0.784 119.566 118.700 0.135 0.000 2.073 188 N HA -0.266 4.474 4.740 0.000 0.000 0.199 188 N C 1.539 177.100 175.510 0.085 0.000 1.023 188 N CA 2.305 55.413 53.050 0.096 0.000 0.880 188 N CB -0.280 38.245 38.487 0.063 0.000 1.052 188 N HN 0.377 nan 8.380 nan 0.000 0.449 189 M N -0.028 119.610 119.600 0.063 0.000 2.628 189 M HA 0.226 4.706 4.480 0.000 0.000 0.232 189 M C -0.422 175.920 176.300 0.070 0.000 1.128 189 M CA 0.591 55.928 55.300 0.063 0.000 1.040 189 M CB 0.099 32.734 32.600 0.058 0.000 1.608 189 M HN -0.033 nan 8.290 nan 0.000 0.507 190 L N 1.702 122.968 121.223 0.071 0.000 2.319 190 L HA 0.616 4.956 4.340 0.000 0.000 0.267 190 L C -0.395 176.619 176.870 0.240 0.000 1.011 190 L CA -0.898 53.987 54.840 0.075 0.000 0.818 190 L CB 1.989 43.982 42.059 -0.109 0.000 1.316 190 L HN 0.299 nan 8.230 nan 0.000 0.432 191 Q N 0.196 120.142 119.800 0.242 0.000 2.511 191 Q HA 0.403 4.743 4.340 0.000 0.000 0.289 191 Q C -1.019 175.053 176.000 0.119 0.000 1.021 191 Q CA -1.042 54.876 55.803 0.191 0.000 0.785 191 Q CB 1.741 30.522 28.738 0.072 0.000 1.472 191 Q HN 0.555 nan 8.270 nan 0.000 0.411 192 N N 0.128 118.779 118.700 -0.082 0.000 2.725 192 N HA -0.208 4.533 4.740 0.000 0.000 0.251 192 N C -0.584 174.934 175.510 0.014 0.000 1.031 192 N CA 1.442 54.438 53.050 -0.090 0.000 0.720 192 N CB -1.320 37.153 38.487 -0.024 0.000 0.930 192 N HN 0.768 nan 8.380 nan 0.000 0.543 193 Y N -2.044 118.301 120.300 0.074 0.000 2.485 193 Y HA 0.263 4.813 4.550 0.000 0.000 0.260 193 Y C 1.308 177.327 175.900 0.199 0.000 1.173 193 Y CA -0.193 57.994 58.100 0.145 0.000 1.252 193 Y CB -0.228 38.298 38.460 0.112 0.000 1.123 193 Y HN 0.089 nan 8.280 nan 0.000 0.524 194 T N -2.270 112.298 114.554 0.023 0.000 2.849 194 T HA 0.287 4.637 4.350 0.000 0.000 0.284 194 T C 1.255 176.072 174.700 0.194 0.000 1.004 194 T CA -0.545 61.623 62.100 0.112 0.000 1.021 194 T CB 1.289 70.138 68.868 -0.031 0.000 1.013 194 T HN 0.300 nan 8.240 nan 0.000 0.527 195 I N 0.454 121.163 120.570 0.231 0.000 2.151 195 I HA -0.199 3.971 4.170 0.000 0.000 0.243 195 I C 2.877 179.012 176.117 0.029 0.000 1.080 195 I CA 2.040 63.557 61.300 0.363 0.000 1.339 195 I CB -0.419 37.792 38.000 0.351 0.000 1.039 195 I HN 0.905 nan 8.210 nan 0.000 0.409 196 E N 0.967 120.944 120.200 -0.371 0.000 2.077 196 E HA -0.256 4.094 4.350 0.000 0.000 0.193 196 E C 1.665 178.117 176.600 -0.246 0.000 0.989 196 E CA 1.583 57.643 56.400 -0.567 0.000 0.800 196 E CB 0.059 29.316 29.700 -0.738 0.000 0.746 196 E HN 0.435 nan 8.360 nan 0.000 0.452 197 D N 0.309 120.618 120.400 -0.153 0.000 2.144 197 D HA -0.148 4.492 4.640 0.000 0.000 0.200 197 D C 2.156 178.413 176.300 -0.073 0.000 0.978 197 D CA 1.593 55.531 54.000 -0.103 0.000 0.833 197 D CB -0.141 40.599 40.800 -0.100 0.000 0.961 197 D HN 0.325 nan 8.370 nan 0.000 0.470 198 V N -0.498 119.412 119.914 -0.007 0.000 2.548 198 V HA -0.021 4.099 4.120 0.000 0.000 0.249 198 V C 2.340 178.287 176.094 -0.246 0.000 1.055 198 V CA 1.506 63.786 62.300 -0.034 0.000 1.065 198 V CB -0.884 31.005 31.823 0.110 0.000 0.681 198 V HN 0.091 nan 8.190 nan 0.000 0.462 199 A N 1.512 124.090 122.820 -0.403 0.000 1.877 199 A HA -0.210 4.110 4.320 0.000 0.000 0.216 199 A C 2.084 179.450 177.584 -0.363 0.000 1.186 199 A CA 2.252 53.823 52.037 -0.776 0.000 0.620 199 A CB -1.107 17.388 19.000 -0.841 0.000 0.822 199 A HN 0.717 nan 8.150 nan 0.000 0.443 200 N N -0.193 118.383 118.700 -0.206 0.000 2.244 200 N HA -0.080 4.661 4.740 0.000 0.000 0.183 200 N C 1.698 177.164 175.510 -0.074 0.000 1.016 200 N CA 0.815 53.813 53.050 -0.086 0.000 0.866 200 N CB -0.124 38.322 38.487 -0.069 0.000 0.980 200 N HN 0.326 nan 8.380 nan 0.000 0.430 201 L N 1.652 122.815 121.223 -0.099 0.000 2.027 201 L HA -0.067 4.273 4.340 0.000 0.000 0.206 201 L C 1.967 178.789 176.870 -0.079 0.000 1.074 201 L CA 1.531 56.323 54.840 -0.081 0.000 0.745 201 L CB -0.673 41.355 42.059 -0.052 0.000 0.898 201 L HN 0.203 nan 8.230 nan 0.000 0.433 202 I N -0.664 119.865 120.570 -0.069 0.000 2.179 202 I HA -0.352 3.818 4.170 0.000 0.000 0.242 202 I C 2.540 178.697 176.117 0.067 0.000 1.088 202 I CA 1.395 62.722 61.300 0.045 0.000 1.357 202 I CB -0.446 37.532 38.000 -0.036 0.000 1.051 202 I HN 0.393 nan 8.210 nan 0.000 0.409 203 H N 0.793 119.803 119.070 -0.100 0.000 2.421 203 H HA -0.196 4.360 4.556 0.000 0.000 0.298 203 H C 2.163 177.440 175.328 -0.086 0.000 1.087 203 H CA 1.822 57.823 56.048 -0.079 0.000 1.330 203 H CB -0.027 29.668 29.762 -0.110 0.000 1.388 203 H HN 0.327 nan 8.280 nan 0.000 0.526 204 Q N -0.031 119.631 119.800 -0.229 0.000 2.083 204 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 204 Q C 1.768 177.583 176.000 -0.307 0.000 0.969 204 Q CA 1.212 56.840 55.803 -0.293 0.000 0.838 204 Q CB 0.207 28.833 28.738 -0.186 0.000 0.900 204 Q HN 0.454 nan 8.270 nan 0.000 0.436 205 K N -1.086 119.088 120.400 -0.376 0.000 2.166 205 K HA -0.048 4.272 4.320 0.000 0.000 0.201 205 K C 0.833 176.958 176.600 -0.792 0.000 1.052 205 K CA 0.838 56.728 56.287 -0.662 0.000 0.969 205 K CB 0.407 32.305 32.500 -1.004 0.000 0.761 205 K HN 0.233 nan 8.250 nan 0.000 0.459 206 Y N -0.540 119.732 120.300 -0.047 0.000 2.527 206 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 206 Y C 1.024 176.921 175.900 -0.005 0.000 1.138 206 Y CA -0.056 58.032 58.100 -0.019 0.000 1.228 206 Y CB 0.959 39.420 38.460 0.002 0.000 1.252 206 Y HN 0.173 nan 8.280 nan 0.000 0.531 207 G N 1.217 110.054 108.800 0.061 0.000 2.512 207 G HA2 -0.252 3.708 3.960 0.000 0.000 0.240 207 G HA3 -0.252 3.708 3.960 0.000 0.000 0.240 207 G C -0.436 174.646 174.900 0.304 0.000 1.246 207 G CA -0.678 44.497 45.100 0.126 0.000 0.919 207 G HN 0.139 nan 8.290 nan 0.000 0.577 208 K N 0.718 121.260 120.400 0.237 0.000 2.270 208 K HA 0.544 4.864 4.320 0.000 0.000 0.276 208 K C 0.884 177.555 176.600 0.119 0.000 1.023 208 K CA 0.320 56.695 56.287 0.147 0.000 0.955 208 K CB 0.963 33.515 32.500 0.086 0.000 0.975 208 K HN 0.670 nan 8.250 nan 0.000 0.471 209 I N -0.715 119.921 120.570 0.109 0.000 3.100 209 I HA 0.381 4.551 4.170 0.000 0.000 0.312 209 I C 0.234 176.402 176.117 0.084 0.000 1.063 209 I CA -0.885 60.478 61.300 0.104 0.000 1.031 209 I CB 1.643 39.727 38.000 0.140 0.000 1.243 209 I HN 0.583 nan 8.210 nan 0.000 0.483 210 N N 1.805 120.546 118.700 0.070 0.000 2.167 210 N HA 0.308 5.048 4.740 0.000 0.000 0.234 210 N C -0.882 174.652 175.510 0.042 0.000 1.312 210 N CA -0.215 52.866 53.050 0.052 0.000 0.861 210 N CB 0.697 39.207 38.487 0.038 0.000 1.217 210 N HN 0.735 nan 8.380 nan 0.000 0.504 211 M N 1.158 120.788 119.600 0.049 0.000 2.277 211 M HA 0.360 4.840 4.480 0.000 0.000 0.282 211 M C -2.042 174.273 176.300 0.024 0.000 1.074 211 M CA -0.728 54.586 55.300 0.025 0.000 0.954 211 M CB 2.961 35.567 32.600 0.010 0.000 1.672 211 M HN -0.025 nan 8.290 nan 0.000 0.471 212 L N 4.255 125.467 121.223 -0.017 0.000 2.381 212 L HA 0.802 5.142 4.340 0.000 0.000 0.274 212 L C -1.641 175.160 176.870 -0.114 0.000 0.988 212 L CA -0.562 54.231 54.840 -0.078 0.000 0.824 212 L CB 2.080 44.073 42.059 -0.111 0.000 1.263 212 L HN 0.519 nan 8.230 nan 0.000 0.410 213 V N 4.797 124.600 119.914 -0.186 0.000 2.487 213 V HA 0.385 4.505 4.120 0.000 0.000 0.298 213 V C -0.744 175.225 176.094 -0.210 0.000 1.028 213 V CA -0.620 61.579 62.300 -0.168 0.000 0.860 213 V CB 1.411 33.130 31.823 -0.174 0.000 0.991 213 V HN 0.769 nan 8.190 nan 0.000 0.427 214 H N 3.854 122.803 119.070 -0.202 0.000 2.623 214 H HA 0.405 4.961 4.556 0.000 0.000 0.299 214 H C -0.332 174.914 175.328 -0.138 0.000 1.052 214 H CA -0.014 55.927 56.048 -0.178 0.000 1.231 214 H CB 1.591 31.279 29.762 -0.124 0.000 1.389 214 H HN 0.593 nan 8.280 nan 0.000 0.469 215 S N 6.872 122.410 115.700 -0.270 0.000 2.384 215 S HA 0.308 4.779 4.470 0.000 0.000 0.227 215 S C -0.865 173.610 174.600 -0.209 0.000 1.257 215 S CA -0.688 57.421 58.200 -0.153 0.000 1.249 215 S CB -1.023 62.091 63.200 -0.142 0.000 1.018 215 S HN 0.618 nan 8.310 nan 0.000 0.478 216 L N -0.599 120.440 121.223 -0.307 0.000 2.359 216 L HA 1.130 5.471 4.340 0.000 0.000 0.256 216 L C -0.854 175.945 176.870 -0.119 0.000 1.026 216 L CA -0.904 53.777 54.840 -0.266 0.000 0.828 216 L CB 1.525 43.359 42.059 -0.374 0.000 1.406 216 L HN 0.118 nan 8.230 nan 0.000 0.413 217 A N 1.087 123.818 122.820 -0.149 0.000 2.590 217 A HA 0.792 5.112 4.320 0.000 0.000 0.294 217 A C -1.665 175.808 177.584 -0.185 0.000 1.046 217 A CA -0.406 51.571 52.037 -0.100 0.000 0.684 217 A CB 1.220 20.206 19.000 -0.025 0.000 1.279 217 A HN 1.011 nan 8.150 nan 0.000 0.415 218 N N -1.063 117.533 118.700 -0.173 0.000 2.935 218 N HA 0.666 5.406 4.740 0.000 0.000 0.248 218 N C -1.389 174.036 175.510 -0.142 0.000 1.276 218 N CA 0.040 52.976 53.050 -0.191 0.000 0.906 218 N CB 1.975 40.285 38.487 -0.295 0.000 1.564 218 N HN 1.679 nan 8.380 nan 0.000 0.500 219 A N 1.605 124.356 122.820 -0.115 0.000 2.500 219 A HA 0.283 4.603 4.320 0.000 0.000 0.291 219 A C 0.020 177.571 177.584 -0.055 0.000 1.048 219 A CA -0.553 51.428 52.037 -0.094 0.000 0.791 219 A CB 1.263 20.185 19.000 -0.130 0.000 1.309 219 A HN 0.738 nan 8.150 nan 0.000 0.397 220 K N 0.812 121.197 120.400 -0.025 0.000 2.097 220 K HA -0.116 4.204 4.320 0.000 0.000 0.206 220 K C 0.438 177.037 176.600 -0.002 0.000 1.049 220 K CA 1.752 58.040 56.287 0.001 0.000 0.933 220 K CB 0.176 32.686 32.500 0.016 0.000 0.717 220 K HN 0.780 nan 8.250 nan 0.000 0.442 221 E N 0.751 120.945 120.200 -0.010 0.000 2.499 221 E HA 0.002 4.352 4.350 0.000 0.000 0.207 221 E C 0.796 177.382 176.600 -0.024 0.000 1.034 221 E CA -0.211 56.186 56.400 -0.005 0.000 1.098 221 E CB 0.750 30.458 29.700 0.013 0.000 1.148 221 E HN -0.010 nan 8.360 nan 0.000 0.447 222 V N 0.832 120.717 119.914 -0.049 0.000 2.568 222 V HA -0.305 3.815 4.120 0.000 0.000 0.253 222 V C 1.723 177.789 176.094 -0.047 0.000 1.072 222 V CA 1.981 64.232 62.300 -0.082 0.000 1.084 222 V CB -0.076 31.682 31.823 -0.108 0.000 0.676 222 V HN 0.413 nan 8.190 nan 0.000 0.469 223 Q N -0.440 119.348 119.800 -0.020 0.000 2.435 223 Q HA 0.020 4.360 4.340 0.000 0.000 0.207 223 Q C 0.527 176.530 176.000 0.006 0.000 0.956 223 Q CA 0.551 56.352 55.803 -0.003 0.000 0.917 223 Q CB 0.142 28.882 28.738 0.003 0.000 0.997 223 Q HN 0.580 nan 8.270 nan 0.000 0.497 224 K N 2.123 122.526 120.400 0.005 0.000 2.110 224 K HA 0.106 4.426 4.320 0.000 0.000 0.263 224 K C -0.432 176.180 176.600 0.020 0.000 0.975 224 K CA -0.581 55.714 56.287 0.014 0.000 0.895 224 K CB 0.945 33.455 32.500 0.016 0.000 1.060 224 K HN 0.086 nan 8.250 nan 0.000 0.448 225 D N 2.385 122.801 120.400 0.027 0.000 2.357 225 D HA -0.065 4.575 4.640 0.000 0.000 0.242 225 D C 1.127 177.452 176.300 0.042 0.000 1.153 225 D CA -0.361 53.661 54.000 0.037 0.000 0.918 225 D CB 1.080 41.902 40.800 0.036 0.000 1.181 225 D HN 0.359 nan 8.370 nan 0.000 0.435 226 L N 0.417 121.674 121.223 0.056 0.000 2.034 226 L HA -0.246 4.094 4.340 0.000 0.000 0.217 226 L C 2.531 179.431 176.870 0.050 0.000 1.077 226 L CA 1.358 56.243 54.840 0.075 0.000 0.769 226 L CB -0.321 41.790 42.059 0.087 0.000 0.890 226 L HN 0.544 nan 8.230 nan 0.000 0.435 227 L N -0.310 120.932 121.223 0.031 0.000 2.079 227 L HA -0.259 4.081 4.340 0.000 0.000 0.210 227 L C 1.133 178.008 176.870 0.007 0.000 1.081 227 L CA 1.811 56.659 54.840 0.012 0.000 0.752 227 L CB -0.281 41.784 42.059 0.011 0.000 0.896 227 L HN 0.446 nan 8.230 nan 0.000 0.433 228 N N -1.358 117.352 118.700 0.016 0.000 2.295 228 N HA 0.033 4.773 4.740 0.000 0.000 0.221 228 N C -0.459 175.062 175.510 0.019 0.000 1.129 228 N CA -0.127 52.930 53.050 0.013 0.000 0.836 228 N CB 0.515 39.010 38.487 0.013 0.000 1.040 228 N HN 0.077 nan 8.380 nan 0.000 0.494 229 T N 0.293 114.865 114.554 0.029 0.000 2.845 229 T HA 0.265 4.615 4.350 0.000 0.000 0.288 229 T C 0.609 175.328 174.700 0.032 0.000 0.980 229 T CA -0.696 61.432 62.100 0.048 0.000 1.071 229 T CB 1.101 70.029 68.868 0.100 0.000 0.941 229 T HN 0.187 nan 8.240 nan 0.000 0.487 230 S N 2.836 118.558 115.700 0.036 0.000 2.645 230 S HA 0.302 4.772 4.470 0.000 0.000 0.266 230 S C 1.382 176.002 174.600 0.035 0.000 1.258 230 S CA -0.884 57.328 58.200 0.020 0.000 0.990 230 S CB 1.027 64.239 63.200 0.021 0.000 0.967 230 S HN 0.765 nan 8.310 nan 0.000 0.556 231 R N 0.877 121.381 120.500 0.006 0.000 2.081 231 R HA -0.120 4.221 4.340 0.000 0.000 0.235 231 R C 2.324 178.669 176.300 0.076 0.000 1.131 231 R CA 1.744 57.852 56.100 0.014 0.000 0.960 231 R CB -0.401 29.892 30.300 -0.013 0.000 0.856 231 R HN 0.853 nan 8.270 nan 0.000 0.436 232 K N -0.529 119.902 120.400 0.052 0.000 2.002 232 K HA -0.116 4.204 4.320 0.000 0.000 0.209 232 K C 1.960 178.599 176.600 0.065 0.000 1.048 232 K CA 1.817 58.135 56.287 0.051 0.000 0.930 232 K CB -0.461 32.059 32.500 0.033 0.000 0.714 232 K HN 0.316 nan 8.250 nan 0.000 0.438 233 G N 0.088 108.929 108.800 0.068 0.000 2.418 233 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 233 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 233 G C 1.426 176.379 174.900 0.089 0.000 1.158 233 G CA 1.036 46.173 45.100 0.062 0.000 0.771 233 G HN 0.480 nan 8.290 nan 0.000 0.545 234 Y N 1.090 121.381 120.300 -0.015 0.000 2.070 234 Y HA -0.086 4.464 4.550 0.000 0.000 0.280 234 Y C 2.674 178.567 175.900 -0.012 0.000 1.148 234 Y CA 1.596 59.688 58.100 -0.014 0.000 1.125 234 Y CB -0.268 38.187 38.460 -0.009 0.000 0.975 234 Y HN 0.087 nan 8.280 nan 0.000 0.492 235 L N 0.064 121.414 121.223 0.211 0.000 2.187 235 L HA -0.226 4.114 4.340 0.000 0.000 0.213 235 L C 2.075 178.947 176.870 0.003 0.000 1.100 235 L CA 1.769 56.666 54.840 0.095 0.000 0.765 235 L CB -0.655 41.462 42.059 0.098 0.000 0.904 235 L HN 0.340 nan 8.230 nan 0.000 0.437 236 D N 0.102 120.504 120.400 0.004 0.000 2.097 236 D HA -0.179 4.461 4.640 0.000 0.000 0.197 236 D C 2.203 178.466 176.300 -0.062 0.000 0.984 236 D CA 1.336 55.322 54.000 -0.024 0.000 0.826 236 D CB 0.156 40.950 40.800 -0.011 0.000 0.973 236 D HN 0.232 nan 8.370 nan 0.000 0.460 237 A N -0.118 122.647 122.820 -0.093 0.000 1.902 237 A HA -0.097 4.223 4.320 0.000 0.000 0.217 237 A C 2.302 179.805 177.584 -0.134 0.000 1.181 237 A CA 1.153 53.109 52.037 -0.134 0.000 0.623 237 A CB -0.836 18.054 19.000 -0.183 0.000 0.818 237 A HN 0.370 nan 8.150 nan 0.000 0.443 238 L N -0.967 120.159 121.223 -0.162 0.000 2.156 238 L HA -0.086 4.254 4.340 0.000 0.000 0.208 238 L C 2.871 179.735 176.870 -0.009 0.000 1.095 238 L CA 1.344 56.117 54.840 -0.110 0.000 0.770 238 L CB -0.264 41.706 42.059 -0.147 0.000 0.914 238 L HN 0.465 nan 8.230 nan 0.000 0.439 239 S N -0.316 115.380 115.700 -0.008 0.000 2.355 239 S HA -0.177 4.293 4.470 0.000 0.000 0.222 239 S C 2.082 176.712 174.600 0.050 0.000 1.031 239 S CA 1.413 59.638 58.200 0.041 0.000 0.993 239 S CB 0.062 63.255 63.200 -0.012 0.000 0.859 239 S HN 0.192 nan 8.310 nan 0.000 0.453 240 K N 1.128 121.514 120.400 -0.024 0.000 2.062 240 K HA 0.216 4.536 4.320 0.000 0.000 0.205 240 K C 2.313 178.902 176.600 -0.019 0.000 1.051 240 K CA 1.545 57.796 56.287 -0.061 0.000 0.941 240 K CB -0.375 32.046 32.500 -0.132 0.000 0.719 240 K HN 0.303 nan 8.250 nan 0.000 0.440 241 S N -0.529 115.162 115.700 -0.016 0.000 2.478 241 S HA 0.091 4.561 4.470 0.000 0.000 0.222 241 S C 1.499 176.119 174.600 0.034 0.000 1.008 241 S CA 0.590 58.804 58.200 0.025 0.000 0.928 241 S CB 0.316 63.504 63.200 -0.021 0.000 0.781 241 S HN 0.119 nan 8.310 nan 0.000 0.518 242 S N -0.297 115.413 115.700 0.017 0.000 2.891 242 S HA 0.212 4.682 4.470 0.000 0.000 0.247 242 S C 1.369 175.970 174.600 0.002 0.000 1.063 242 S CA -0.302 57.889 58.200 -0.015 0.000 0.857 242 S CB -0.540 62.657 63.200 -0.005 0.000 0.800 242 S HN 0.468 nan 8.310 nan 0.000 0.540 243 Y N 3.913 124.206 120.300 -0.011 0.000 2.274 243 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 243 Y C 2.551 178.484 175.900 0.056 0.000 1.145 243 Y CA 1.426 59.537 58.100 0.017 0.000 1.203 243 Y CB -0.575 37.898 38.460 0.022 0.000 0.984 243 Y HN 0.377 nan 8.280 nan 0.000 0.533 244 S N -0.354 115.375 115.700 0.048 0.000 2.420 244 S HA -0.252 4.218 4.470 0.000 0.000 0.237 244 S C 1.928 176.570 174.600 0.070 0.000 1.023 244 S CA 1.482 59.741 58.200 0.099 0.000 0.991 244 S CB -1.015 62.313 63.200 0.214 0.000 0.792 244 S HN 0.484 nan 8.310 nan 0.000 0.488 245 L N 1.305 122.469 121.223 -0.098 0.000 2.095 245 L HA 0.286 4.626 4.340 0.000 0.000 0.204 245 L C 2.187 178.955 176.870 -0.170 0.000 1.080 245 L CA 1.289 56.008 54.840 -0.201 0.000 0.759 245 L CB -0.494 41.284 42.059 -0.469 0.000 0.914 245 L HN 0.310 nan 8.230 nan 0.000 0.439 246 I N -1.154 119.246 120.570 -0.284 0.000 2.226 246 I HA -0.277 3.893 4.170 0.000 0.000 0.245 246 I C 2.630 178.573 176.117 -0.290 0.000 1.100 246 I CA 1.476 62.597 61.300 -0.298 0.000 1.374 246 I CB -0.506 37.254 38.000 -0.399 0.000 1.057 246 I HN 0.321 nan 8.210 nan 0.000 0.413 247 S N 0.889 116.344 115.700 -0.410 0.000 2.368 247 S HA -0.090 4.380 4.470 0.000 0.000 0.224 247 S C 2.095 176.818 174.600 0.204 0.000 1.029 247 S CA 1.009 59.163 58.200 -0.075 0.000 0.988 247 S CB -0.238 62.983 63.200 0.036 0.000 0.838 247 S HN 0.307 nan 8.310 nan 0.000 0.462 248 L N 0.732 122.068 121.223 0.188 0.000 2.043 248 L HA -0.201 4.139 4.340 0.000 0.000 0.212 248 L C 2.705 179.728 176.870 0.255 0.000 1.075 248 L CA 1.465 56.473 54.840 0.280 0.000 0.752 248 L CB -0.619 41.512 42.059 0.120 0.000 0.891 248 L HN 0.480 nan 8.230 nan 0.000 0.432 249 C N -0.690 118.662 119.300 0.086 0.000 2.432 249 C HA -0.186 4.274 4.460 0.000 0.000 0.277 249 C C 2.853 177.843 174.990 -0.000 0.000 1.249 249 C CA 0.822 59.862 59.018 0.035 0.000 1.725 249 C CB -0.690 27.037 27.740 -0.022 0.000 2.028 249 C HN 0.455 nan 8.230 nan 0.000 0.477 250 K N -0.358 120.012 120.400 -0.050 0.000 2.032 250 K HA -0.195 4.125 4.320 0.000 0.000 0.209 250 K C 1.803 178.255 176.600 -0.247 0.000 1.048 250 K CA 1.991 58.161 56.287 -0.196 0.000 0.927 250 K CB -0.312 32.002 32.500 -0.310 0.000 0.712 250 K HN 0.585 nan 8.250 nan 0.000 0.441 251 Y N -0.969 119.366 120.300 0.060 0.000 2.365 251 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 251 Y C 1.898 177.760 175.900 -0.063 0.000 1.119 251 Y CA 0.797 58.904 58.100 0.011 0.000 1.203 251 Y CB -0.116 38.376 38.460 0.052 0.000 1.026 251 Y HN 0.010 nan 8.280 nan 0.000 0.549 252 F N -1.947 118.047 119.950 0.072 0.000 2.512 252 F HA -0.077 4.450 4.527 0.000 0.000 0.296 252 F C 2.261 178.002 175.800 -0.099 0.000 1.110 252 F CA 0.468 58.467 58.000 -0.002 0.000 1.446 252 F CB -0.287 38.733 39.000 0.033 0.000 1.092 252 F HN -0.193 nan 8.300 nan 0.000 0.554 253 V N 0.413 120.310 119.914 -0.027 0.000 2.867 253 V HA -0.295 3.825 4.120 0.000 0.000 0.260 253 V C 1.432 177.353 176.094 -0.288 0.000 1.099 253 V CA 2.118 64.264 62.300 -0.257 0.000 1.122 253 V CB -0.665 30.801 31.823 -0.594 0.000 0.708 253 V HN 0.396 nan 8.190 nan 0.000 0.490 254 N N -0.078 118.493 118.700 -0.214 0.000 2.446 254 N HA 0.108 4.848 4.740 0.000 0.000 0.179 254 N C 1.325 176.690 175.510 -0.242 0.000 1.054 254 N CA 1.111 54.041 53.050 -0.200 0.000 0.905 254 N CB 0.081 38.467 38.487 -0.167 0.000 0.973 254 N HN 0.718 nan 8.380 nan 0.000 0.448 255 I N -2.699 117.735 120.570 -0.227 0.000 3.936 255 I HA 0.346 4.516 4.170 0.000 0.000 0.330 255 I C -0.564 175.508 176.117 -0.074 0.000 1.509 255 I CA -0.221 60.923 61.300 -0.259 0.000 1.126 255 I CB 0.200 38.029 38.000 -0.284 0.000 1.115 255 I HN -0.143 nan 8.210 nan 0.000 0.424 256 M N 1.515 121.089 119.600 -0.044 0.000 2.436 256 M HA 0.489 4.969 4.480 0.000 0.000 0.331 256 M C -0.347 175.960 176.300 0.012 0.000 1.135 256 M CA -0.492 54.817 55.300 0.015 0.000 0.987 256 M CB 2.414 35.033 32.600 0.031 0.000 1.687 256 M HN 0.036 nan 8.290 nan 0.000 0.445 257 K N 2.020 122.439 120.400 0.032 0.000 2.168 257 K HA 0.395 4.715 4.320 0.000 0.000 0.258 257 K C -2.419 174.207 176.600 0.042 0.000 1.010 257 K CA -1.485 54.824 56.287 0.036 0.000 0.929 257 K CB 0.243 32.766 32.500 0.038 0.000 0.998 257 K HN 0.256 nan 8.250 nan 0.000 0.479 258 P HA -0.042 nan 4.420 nan 0.000 0.268 258 P C -0.803 176.521 177.300 0.041 0.000 1.208 258 P CA 0.343 63.475 63.100 0.054 0.000 0.777 258 P CB 0.478 32.205 31.700 0.046 0.000 0.875 259 Q N -2.072 117.752 119.800 0.041 0.000 2.374 259 Q HA -0.175 4.165 4.340 0.000 0.000 0.218 259 Q C -0.020 175.996 176.000 0.028 0.000 0.691 259 Q CA 0.835 56.656 55.803 0.030 0.000 1.340 259 Q CB -2.203 26.548 28.738 0.023 0.000 1.498 259 Q HN 0.701 nan 8.270 nan 0.000 0.739 260 S N -0.882 114.838 115.700 0.033 0.000 2.600 260 S HA 0.560 5.030 4.470 0.000 0.000 0.265 260 S C 0.124 174.737 174.600 0.023 0.000 1.325 260 S CA -0.295 57.923 58.200 0.029 0.000 1.002 260 S CB 2.197 65.419 63.200 0.036 0.000 0.921 260 S HN 0.231 nan 8.310 nan 0.000 0.554 261 S N -0.175 115.533 115.700 0.015 0.000 2.542 261 S HA 0.739 5.209 4.470 0.000 0.000 0.293 261 S C -1.020 173.577 174.600 -0.005 0.000 1.089 261 S CA -0.919 57.284 58.200 0.005 0.000 0.961 261 S CB 0.288 63.487 63.200 -0.001 0.000 1.062 261 S HN 0.658 nan 8.310 nan 0.000 0.483 262 I N 4.474 125.037 120.570 -0.012 0.000 2.582 262 I HA 0.594 4.764 4.170 0.000 0.000 0.292 262 I C -0.675 175.422 176.117 -0.033 0.000 1.066 262 I CA -0.894 60.390 61.300 -0.027 0.000 1.053 262 I CB 1.938 39.922 38.000 -0.026 0.000 1.241 262 I HN 0.677 nan 8.210 nan 0.000 0.421 263 I N 2.021 122.565 120.570 -0.042 0.000 2.994 263 I HA 0.837 5.007 4.170 0.000 0.000 0.306 263 I C -0.577 175.520 176.117 -0.034 0.000 1.195 263 I CA -0.392 60.882 61.300 -0.043 0.000 1.001 263 I CB 2.428 40.399 38.000 -0.048 0.000 1.244 263 I HN 0.613 nan 8.210 nan 0.000 0.437 264 S N 4.283 119.962 115.700 -0.035 0.000 2.697 264 S HA 0.754 5.224 4.470 0.000 0.000 0.289 264 S C -1.254 173.338 174.600 -0.014 0.000 1.149 264 S CA -0.900 57.300 58.200 0.001 0.000 0.850 264 S CB 2.013 65.160 63.200 -0.088 0.000 1.151 264 S HN 0.633 nan 8.310 nan 0.000 0.491 265 L N 1.399 122.636 121.223 0.024 0.000 2.346 265 L HA 0.736 5.076 4.340 0.000 0.000 0.276 265 L C 0.371 177.261 176.870 0.034 0.000 1.006 265 L CA -0.222 54.613 54.840 -0.009 0.000 0.817 265 L CB 1.393 43.437 42.059 -0.025 0.000 1.272 265 L HN 1.055 nan 8.230 nan 0.000 0.421 266 T N 1.459 116.033 114.554 0.033 0.000 2.693 266 T HA 0.660 5.010 4.350 0.000 0.000 0.278 266 T C -1.822 172.976 174.700 0.163 0.000 0.994 266 T CA -0.258 61.894 62.100 0.088 0.000 1.033 266 T CB 1.773 70.670 68.868 0.048 0.000 1.342 266 T HN 0.399 nan 8.240 nan 0.000 0.538 267 Y N -0.096 120.197 120.300 -0.011 0.000 2.534 267 Y HA 0.428 4.978 4.550 0.000 0.000 0.345 267 Y C 0.667 176.537 175.900 -0.049 0.000 1.031 267 Y CA -1.000 57.062 58.100 -0.063 0.000 1.022 267 Y CB 1.436 39.786 38.460 -0.184 0.000 1.292 267 Y HN 0.900 nan 8.280 nan 0.000 0.459 268 H N 3.526 122.127 119.070 -0.780 0.000 2.518 268 H HA -0.059 4.497 4.556 0.000 0.000 0.294 268 H C 1.697 176.664 175.328 -0.602 0.000 1.083 268 H CA 1.832 57.504 56.048 -0.628 0.000 1.264 268 H CB 0.082 29.494 29.762 -0.584 0.000 1.370 268 H HN 0.705 nan 8.280 nan 0.000 0.560 269 A N -0.376 121.932 122.820 -0.853 0.000 2.234 269 A HA -0.148 4.172 4.320 0.000 0.000 0.216 269 A C 2.484 179.941 177.584 -0.212 0.000 1.167 269 A CA 1.408 53.165 52.037 -0.466 0.000 0.698 269 A CB -0.678 18.063 19.000 -0.431 0.000 0.779 269 A HN 0.625 nan 8.150 nan 0.000 0.475 270 S N -1.468 114.116 115.700 -0.193 0.000 2.414 270 S HA -0.082 4.388 4.470 0.000 0.000 0.227 270 S C 1.754 176.269 174.600 -0.141 0.000 1.022 270 S CA 0.936 59.085 58.200 -0.084 0.000 0.958 270 S CB -0.107 63.071 63.200 -0.036 0.000 0.797 270 S HN 0.538 nan 8.310 nan 0.000 0.493 271 Q N 0.586 120.218 119.800 -0.279 0.000 2.324 271 Q HA 0.377 4.717 4.340 0.000 0.000 0.207 271 Q C -0.026 175.775 176.000 -0.332 0.000 0.928 271 Q CA 0.831 56.463 55.803 -0.285 0.000 0.890 271 Q CB 0.148 28.710 28.738 -0.293 0.000 1.001 271 Q HN 0.383 nan 8.270 nan 0.000 0.517 272 K N 0.812 120.902 120.400 -0.517 0.000 2.318 272 K HA 0.359 4.679 4.320 0.000 0.000 0.249 272 K C -0.650 175.805 176.600 -0.242 0.000 0.942 272 K CA -0.791 55.286 56.287 -0.349 0.000 0.808 272 K CB 2.780 35.046 32.500 -0.390 0.000 1.189 272 K HN -0.027 nan 8.250 nan 0.000 0.428 273 V N 1.673 121.515 119.914 -0.121 0.000 2.555 273 V HA 0.417 4.537 4.120 0.000 0.000 0.286 273 V C -0.407 175.669 176.094 -0.031 0.000 1.044 273 V CA -0.426 61.840 62.300 -0.057 0.000 1.026 273 V CB 1.155 32.970 31.823 -0.015 0.000 0.981 273 V HN 0.463 nan 8.190 nan 0.000 0.480 274 V N 6.604 126.524 119.914 0.010 0.000 2.447 274 V HA 0.717 4.837 4.120 0.000 0.000 0.292 274 V C -2.598 173.563 176.094 0.110 0.000 1.021 274 V CA -1.819 60.514 62.300 0.055 0.000 0.850 274 V CB 1.448 33.312 31.823 0.068 0.000 1.005 274 V HN 0.963 nan 8.190 nan 0.000 0.426 275 P HA 0.551 nan 4.420 nan 0.000 0.268 275 P C 0.952 178.323 177.300 0.117 0.000 1.205 275 P CA 1.373 64.528 63.100 0.092 0.000 0.771 275 P CB 1.216 32.953 31.700 0.062 0.000 0.858 276 G N 1.494 110.366 108.800 0.120 0.000 2.313 276 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 276 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 276 G C -0.067 174.933 174.900 0.167 0.000 1.023 276 G CA -0.461 44.711 45.100 0.120 0.000 0.626 276 G HN 0.516 nan 8.290 nan 0.000 0.503 277 Y N 3.617 123.956 120.300 0.065 0.000 2.667 277 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 277 Y C 1.158 177.092 175.900 0.056 0.000 1.303 277 Y CA 0.178 58.320 58.100 0.071 0.000 1.769 277 Y CB -0.225 38.318 38.460 0.138 0.000 1.804 277 Y HN 0.402 nan 8.280 nan 0.000 0.451 278 G N 0.472 109.249 108.800 -0.038 0.000 2.782 278 G HA2 0.430 4.390 3.960 0.000 0.000 0.201 278 G HA3 0.430 4.390 3.960 0.000 0.000 0.201 278 G C 0.822 175.659 174.900 -0.104 0.000 1.374 278 G CA -0.464 44.613 45.100 -0.038 0.000 1.039 278 G HN 0.904 nan 8.290 nan 0.000 0.576 279 G N -1.906 106.873 108.800 -0.034 0.000 2.180 279 G HA2 0.219 4.179 3.960 0.000 0.000 0.263 279 G HA3 0.219 4.179 3.960 0.000 0.000 0.263 279 G C 1.467 176.344 174.900 -0.037 0.000 0.989 279 G CA 1.337 46.419 45.100 -0.030 0.000 0.692 279 G HN 2.503 nan 8.290 nan 0.000 0.526 280 G N -1.755 107.032 108.800 -0.022 0.000 2.132 280 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 280 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 280 G C 1.104 175.892 174.900 -0.186 0.000 0.989 280 G CA 1.084 46.132 45.100 -0.087 0.000 0.676 280 G HN 0.587 nan 8.290 nan 0.000 0.522 281 M N 1.280 120.747 119.600 -0.222 0.000 2.254 281 M HA -0.029 4.451 4.480 0.000 0.000 0.265 281 M C 2.808 179.104 176.300 -0.006 0.000 1.066 281 M CA 2.161 57.282 55.300 -0.298 0.000 1.123 281 M CB -1.069 31.031 32.600 -0.833 0.000 1.388 281 M HN 0.673 nan 8.290 nan 0.000 0.425 282 S N -0.330 115.452 115.700 0.137 0.000 2.383 282 S HA -0.085 4.385 4.470 0.000 0.000 0.227 282 S C 2.033 176.709 174.600 0.126 0.000 1.026 282 S CA 1.550 59.936 58.200 0.309 0.000 0.981 282 S CB -0.627 62.735 63.200 0.270 0.000 0.818 282 S HN 0.403 nan 8.310 nan 0.000 0.472 283 S N 2.936 118.660 115.700 0.040 0.000 2.348 283 S HA 0.066 4.536 4.470 0.000 0.000 0.221 283 S C 2.402 176.967 174.600 -0.059 0.000 1.033 283 S CA 1.043 59.234 58.200 -0.015 0.000 1.010 283 S CB -1.012 62.118 63.200 -0.116 0.000 0.891 283 S HN 0.775 nan 8.310 nan 0.000 0.442 284 A N 2.201 124.956 122.820 -0.109 0.000 1.908 284 A HA -0.163 4.157 4.320 0.000 0.000 0.218 284 A C 2.080 179.660 177.584 -0.006 0.000 1.181 284 A CA 1.440 53.428 52.037 -0.083 0.000 0.627 284 A CB -0.399 18.543 19.000 -0.098 0.000 0.818 284 A HN 0.236 nan 8.150 nan 0.000 0.445 285 K N -0.173 120.263 120.400 0.059 0.000 2.148 285 K HA 0.044 4.364 4.320 0.000 0.000 0.204 285 K C 2.224 178.846 176.600 0.037 0.000 1.050 285 K CA 1.224 57.560 56.287 0.081 0.000 0.942 285 K CB -0.836 31.768 32.500 0.174 0.000 0.724 285 K HN 0.464 nan 8.250 nan 0.000 0.446 286 A N 1.509 124.348 122.820 0.030 0.000 1.902 286 A HA -0.083 4.237 4.320 0.000 0.000 0.217 286 A C 2.426 180.014 177.584 0.007 0.000 1.181 286 A CA 2.062 54.106 52.037 0.013 0.000 0.623 286 A CB -0.621 18.389 19.000 0.017 0.000 0.818 286 A HN 0.278 nan 8.150 nan 0.000 0.443 287 A N -0.381 122.441 122.820 0.004 0.000 1.877 287 A HA -0.065 4.255 4.320 0.000 0.000 0.216 287 A C 2.168 179.749 177.584 -0.006 0.000 1.186 287 A CA 1.735 53.774 52.037 0.004 0.000 0.620 287 A CB -0.767 18.234 19.000 0.001 0.000 0.822 287 A HN 0.730 nan 8.150 nan 0.000 0.443 288 L N -0.024 121.187 121.223 -0.019 0.000 2.013 288 L HA -0.232 4.108 4.340 0.000 0.000 0.212 288 L C 2.274 179.121 176.870 -0.037 0.000 1.073 288 L CA 2.642 57.454 54.840 -0.046 0.000 0.753 288 L CB -0.518 41.508 42.059 -0.055 0.000 0.890 288 L HN 0.546 nan 8.230 nan 0.000 0.432 289 E N -1.360 118.828 120.200 -0.019 0.000 2.077 289 E HA -0.217 4.133 4.350 0.000 0.000 0.193 289 E C 2.276 178.869 176.600 -0.012 0.000 0.989 289 E CA 1.282 57.673 56.400 -0.016 0.000 0.800 289 E CB -0.159 29.535 29.700 -0.009 0.000 0.746 289 E HN 0.554 nan 8.360 nan 0.000 0.452 290 S N 0.609 116.305 115.700 -0.006 0.000 2.355 290 S HA -0.157 4.313 4.470 0.000 0.000 0.222 290 S C 1.451 176.054 174.600 0.005 0.000 1.031 290 S CA 1.360 59.560 58.200 -0.000 0.000 0.993 290 S CB -0.177 63.026 63.200 0.006 0.000 0.859 290 S HN 0.162 nan 8.310 nan 0.000 0.453 291 D N 0.718 121.120 120.400 0.005 0.000 2.218 291 D HA -0.040 4.600 4.640 0.000 0.000 0.204 291 D C 1.924 178.228 176.300 0.007 0.000 0.976 291 D CA 1.129 55.137 54.000 0.013 0.000 0.853 291 D CB -0.795 40.005 40.800 -0.001 0.000 0.939 291 D HN 0.390 nan 8.370 nan 0.000 0.481 292 T N 0.561 115.108 114.554 -0.012 0.000 2.788 292 T HA -0.093 4.257 4.350 0.000 0.000 0.268 292 T C 1.995 176.699 174.700 0.006 0.000 1.044 292 T CA 0.820 62.911 62.100 -0.014 0.000 1.139 292 T CB 0.128 68.979 68.868 -0.028 0.000 0.867 292 T HN 0.167 nan 8.240 nan 0.000 0.454 293 R N 0.212 120.716 120.500 0.006 0.000 2.062 293 R HA -0.002 4.338 4.340 0.000 0.000 0.229 293 R C 2.535 178.851 176.300 0.027 0.000 1.128 293 R CA 0.970 57.076 56.100 0.010 0.000 0.960 293 R CB -0.649 29.647 30.300 -0.006 0.000 0.855 293 R HN 0.226 nan 8.270 nan 0.000 0.432 294 V N 1.724 121.656 119.914 0.031 0.000 2.295 294 V HA -0.233 3.887 4.120 0.000 0.000 0.246 294 V C 2.311 178.472 176.094 0.111 0.000 1.049 294 V CA 1.674 64.005 62.300 0.052 0.000 1.024 294 V CB -0.437 31.435 31.823 0.081 0.000 0.648 294 V HN 0.285 nan 8.190 nan 0.000 0.447 295 L N 0.117 121.411 121.223 0.119 0.000 2.131 295 L HA -0.123 4.217 4.340 0.000 0.000 0.210 295 L C 2.668 179.603 176.870 0.108 0.000 1.092 295 L CA 1.326 56.251 54.840 0.142 0.000 0.759 295 L CB -0.742 41.361 42.059 0.075 0.000 0.903 295 L HN 0.359 nan 8.230 nan 0.000 0.435 296 A N -0.755 122.109 122.820 0.074 0.000 2.019 296 A HA -0.265 4.056 4.320 0.000 0.000 0.219 296 A C 2.142 179.769 177.584 0.071 0.000 1.164 296 A CA 1.414 53.487 52.037 0.060 0.000 0.644 296 A CB -0.656 18.371 19.000 0.044 0.000 0.805 296 A HN 0.489 nan 8.150 nan 0.000 0.449 297 Y N 0.049 120.307 120.300 -0.071 0.000 2.130 297 Y HA -0.167 4.383 4.550 0.000 0.000 0.287 297 Y C 2.532 178.368 175.900 -0.108 0.000 1.124 297 Y CA 1.982 60.002 58.100 -0.135 0.000 1.118 297 Y CB -0.551 37.755 38.460 -0.257 0.000 0.994 297 Y HN 0.449 nan 8.280 nan 0.000 0.497 298 H N 0.270 119.267 119.070 -0.122 0.000 2.293 298 H HA -0.138 4.418 4.556 0.000 0.000 0.300 298 H C 2.460 177.736 175.328 -0.087 0.000 1.082 298 H CA 2.075 58.011 56.048 -0.186 0.000 1.308 298 H CB -0.675 29.096 29.762 0.015 0.000 1.375 298 H HN 0.373 nan 8.280 nan 0.000 0.495 299 L N -0.199 121.124 121.223 0.168 0.000 2.083 299 L HA -0.087 4.253 4.340 0.000 0.000 0.209 299 L C 2.770 179.706 176.870 0.110 0.000 1.083 299 L CA 1.049 56.021 54.840 0.221 0.000 0.752 299 L CB -0.681 41.469 42.059 0.151 0.000 0.899 299 L HN 0.298 nan 8.230 nan 0.000 0.433 300 G N -0.460 108.345 108.800 0.007 0.000 2.394 300 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 300 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 300 G C 1.729 176.574 174.900 -0.091 0.000 1.176 300 G CA 0.102 45.187 45.100 -0.026 0.000 0.786 300 G HN 0.115 nan 8.290 nan 0.000 0.533 301 R N 0.661 121.037 120.500 -0.207 0.000 2.075 301 R HA 0.014 4.354 4.340 0.000 0.000 0.232 301 R C 2.214 178.370 176.300 -0.240 0.000 1.126 301 R CA 1.369 57.320 56.100 -0.247 0.000 0.963 301 R CB -0.967 29.074 30.300 -0.432 0.000 0.858 301 R HN 0.520 nan 8.270 nan 0.000 0.435 302 N N -0.967 117.544 118.700 -0.315 0.000 2.278 302 N HA -0.059 4.682 4.740 0.000 0.000 0.181 302 N C 0.864 175.992 175.510 -0.636 0.000 1.023 302 N CA 0.738 53.458 53.050 -0.550 0.000 0.862 302 N CB 0.034 38.014 38.487 -0.846 0.000 1.003 302 N HN 0.186 nan 8.380 nan 0.000 0.431 303 Y N -0.230 120.046 120.300 -0.039 0.000 2.467 303 Y HA 0.308 4.858 4.550 0.000 0.000 0.250 303 Y C 0.120 176.007 175.900 -0.020 0.000 1.155 303 Y CA -0.529 57.556 58.100 -0.025 0.000 1.249 303 Y CB 0.037 38.487 38.460 -0.017 0.000 1.146 303 Y HN -0.074 nan 8.280 nan 0.000 0.524 304 N N 0.754 119.491 118.700 0.061 0.000 2.754 304 N HA -0.195 4.545 4.740 0.000 0.000 0.248 304 N C -1.023 174.526 175.510 0.065 0.000 1.093 304 N CA 0.386 53.459 53.050 0.039 0.000 0.699 304 N CB -1.167 37.335 38.487 0.026 0.000 1.016 304 N HN 0.340 nan 8.380 nan 0.000 0.552 305 I N 0.362 120.988 120.570 0.093 0.000 2.493 305 I HA 0.376 4.546 4.170 0.000 0.000 0.298 305 I C 0.679 176.826 176.117 0.051 0.000 0.998 305 I CA -0.780 60.564 61.300 0.074 0.000 1.137 305 I CB 1.624 39.677 38.000 0.087 0.000 1.310 305 I HN 0.004 nan 8.210 nan 0.000 0.445 306 R N 5.227 125.746 120.500 0.032 0.000 2.598 306 R HA 0.759 5.099 4.340 0.000 0.000 0.279 306 R C -0.959 175.349 176.300 0.013 0.000 0.984 306 R CA -0.850 55.262 56.100 0.021 0.000 0.999 306 R CB 2.424 32.731 30.300 0.012 0.000 1.114 306 R HN 0.529 nan 8.270 nan 0.000 0.493 307 I N 1.310 121.885 120.570 0.008 0.000 2.649 307 I HA 0.336 4.507 4.170 0.000 0.000 0.289 307 I C -1.631 174.480 176.117 -0.010 0.000 1.222 307 I CA -0.506 60.791 61.300 -0.004 0.000 1.046 307 I CB 1.761 39.760 38.000 -0.002 0.000 1.272 307 I HN 0.655 nan 8.210 nan 0.000 0.425 308 N N 3.470 122.158 118.700 -0.021 0.000 2.571 308 N HA 0.470 5.210 4.740 0.000 0.000 0.273 308 N C -1.527 173.962 175.510 -0.036 0.000 1.340 308 N CA -0.534 52.501 53.050 -0.025 0.000 0.789 308 N CB 2.497 40.970 38.487 -0.024 0.000 1.514 308 N HN 0.466 nan 8.380 nan 0.000 0.499 309 T N 0.439 114.971 114.554 -0.036 0.000 2.886 309 T HA 0.594 4.944 4.350 0.000 0.000 0.292 309 T C -0.907 173.767 174.700 -0.044 0.000 1.012 309 T CA -0.512 61.563 62.100 -0.042 0.000 0.982 309 T CB 0.553 69.397 68.868 -0.040 0.000 1.018 309 T HN 0.276 nan 8.240 nan 0.000 0.451 310 I N 3.659 124.194 120.570 -0.058 0.000 2.321 310 I HA 0.313 4.483 4.170 0.000 0.000 0.291 310 I C 0.499 176.574 176.117 -0.071 0.000 0.998 310 I CA -0.550 60.704 61.300 -0.077 0.000 1.227 310 I CB 1.722 39.652 38.000 -0.117 0.000 1.368 310 I HN 0.487 nan 8.210 nan 0.000 0.466 311 S N 5.990 121.659 115.700 -0.052 0.000 2.409 311 S HA 0.586 5.056 4.470 0.000 0.000 0.308 311 S C 0.081 174.662 174.600 -0.032 0.000 1.080 311 S CA -0.609 57.581 58.200 -0.017 0.000 1.081 311 S CB 0.111 63.303 63.200 -0.014 0.000 1.009 311 S HN 0.656 nan 8.310 nan 0.000 0.502 312 A N 4.103 126.903 122.820 -0.033 0.000 2.279 312 A HA 0.791 5.111 4.320 0.000 0.000 0.303 312 A C 0.877 178.531 177.584 0.117 0.000 1.108 312 A CA -0.267 51.728 52.037 -0.071 0.000 0.830 312 A CB 0.304 19.072 19.000 -0.387 0.000 1.106 312 A HN 0.871 nan 8.150 nan 0.000 0.493 313 G N -0.200 108.671 108.800 0.118 0.000 2.535 313 G HA2 0.522 4.482 3.960 0.000 0.000 0.282 313 G HA3 0.522 4.482 3.960 0.000 0.000 0.282 313 G C -2.611 172.408 174.900 0.198 0.000 1.350 313 G CA -1.125 44.076 45.100 0.168 0.000 1.039 313 G HN 0.576 nan 8.290 nan 0.000 0.509 314 P HA 0.366 nan 4.420 nan 0.000 0.271 314 P C -0.933 176.390 177.300 0.038 0.000 1.226 314 P CA -0.187 62.945 63.100 0.053 0.000 0.765 314 P CB 1.116 32.839 31.700 0.039 0.000 0.835 315 L N 2.771 123.972 121.223 -0.037 0.000 2.436 315 L HA 0.407 4.747 4.340 0.000 0.000 0.268 315 L C -0.019 176.755 176.870 -0.160 0.000 0.974 315 L CA -0.723 54.022 54.840 -0.158 0.000 0.826 315 L CB 2.032 43.788 42.059 -0.504 0.000 1.291 315 L HN 0.127 nan 8.230 nan 0.000 0.406 316 K N 3.192 123.516 120.400 -0.126 0.000 2.121 316 K HA 0.272 4.592 4.320 0.000 0.000 0.235 316 K C -0.218 176.310 176.600 -0.120 0.000 1.200 316 K CA -0.028 56.201 56.287 -0.098 0.000 1.115 316 K CB -0.095 32.366 32.500 -0.065 0.000 1.474 316 K HN 0.764 nan 8.250 nan 0.000 0.295 317 S N 1.163 116.781 115.700 -0.137 0.000 2.707 317 S HA 0.231 4.701 4.470 0.000 0.000 0.276 317 S C 1.173 175.725 174.600 -0.080 0.000 1.179 317 S CA -0.921 57.199 58.200 -0.133 0.000 0.992 317 S CB 1.751 64.854 63.200 -0.162 0.000 1.030 317 S HN 0.648 nan 8.310 nan 0.000 0.554 318 R N 0.202 120.664 120.500 -0.063 0.000 2.083 318 R HA -0.138 4.202 4.340 0.000 0.000 0.237 318 R C 2.258 178.544 176.300 -0.023 0.000 1.137 318 R CA 1.670 57.751 56.100 -0.031 0.000 0.951 318 R CB -1.150 29.143 30.300 -0.010 0.000 0.851 318 R HN 0.845 nan 8.270 nan 0.000 0.434 319 A N 0.562 123.364 122.820 -0.031 0.000 1.969 319 A HA -0.050 4.270 4.320 0.000 0.000 0.218 319 A C 2.312 179.878 177.584 -0.030 0.000 1.169 319 A CA 1.479 53.499 52.037 -0.028 0.000 0.635 319 A CB -0.565 18.410 19.000 -0.042 0.000 0.810 319 A HN 0.547 nan 8.150 nan 0.000 0.445 320 A N -0.811 121.985 122.820 -0.041 0.000 1.940 320 A HA -0.103 4.217 4.320 0.000 0.000 0.219 320 A C 2.237 179.807 177.584 -0.024 0.000 1.176 320 A CA 2.237 54.251 52.037 -0.039 0.000 0.631 320 A CB -1.173 17.790 19.000 -0.062 0.000 0.814 320 A HN 0.421 nan 8.150 nan 0.000 0.446 321 T N 0.144 114.685 114.554 -0.022 0.000 2.915 321 T HA 0.075 4.425 4.350 0.000 0.000 0.269 321 T C 2.024 176.721 174.700 -0.004 0.000 1.071 321 T CA 1.127 63.219 62.100 -0.012 0.000 1.132 321 T CB -0.281 68.580 68.868 -0.012 0.000 0.878 321 T HN 0.581 nan 8.240 nan 0.000 0.479 322 A N 1.184 124.001 122.820 -0.004 0.000 2.121 322 A HA 0.166 4.486 4.320 0.000 0.000 0.218 322 A C 1.311 178.893 177.584 -0.003 0.000 1.154 322 A CA 0.438 52.475 52.037 0.000 0.000 0.679 322 A CB -0.688 18.312 19.000 0.001 0.000 0.795 322 A HN 0.562 nan 8.150 nan 0.000 0.458 323 I N 1.882 122.451 120.570 -0.003 0.000 2.382 323 I HA -0.032 4.138 4.170 0.000 0.000 0.297 323 I C 0.423 176.548 176.117 0.013 0.000 1.172 323 I CA -0.297 61.005 61.300 0.004 0.000 1.825 323 I CB -0.617 37.397 38.000 0.022 0.000 1.509 323 I HN 0.240 nan 8.210 nan 0.000 0.842 324 N N 5.805 124.511 118.700 0.010 0.000 2.394 324 N HA -0.010 4.730 4.740 0.000 0.000 0.288 324 N C -0.355 175.166 175.510 0.019 0.000 1.272 324 N CA 0.620 53.678 53.050 0.013 0.000 1.004 324 N CB 0.269 38.763 38.487 0.011 0.000 1.393 324 N HN 0.415 nan 8.380 nan 0.000 0.488 325 K N 0.000 120.415 120.400 0.025 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.306 56.287 0.031 0.000 0.838 325 K CB 0.000 32.527 32.500 0.045 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543