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 1nhw_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 0.000 176.606 176.600 0.011 0.000 1.382 97 E CA 0.000 56.407 56.400 0.012 0.000 0.976 97 E CB 0.000 29.714 29.700 0.023 0.000 0.812 98 D N 2.083 122.484 120.400 0.001 0.000 2.312 98 D HA 0.289 4.929 4.640 0.000 0.000 0.252 98 D C 0.394 176.686 176.300 -0.013 0.000 1.150 98 D CA -0.025 53.974 54.000 -0.002 0.000 0.870 98 D CB 1.290 42.086 40.800 -0.007 0.000 1.153 98 D HN 0.196 nan 8.370 nan 0.000 0.457 99 I N 1.976 122.544 120.570 -0.004 0.000 2.465 99 I HA 0.218 4.388 4.170 0.000 0.000 0.291 99 I C -0.019 176.103 176.117 0.008 0.000 1.014 99 I CA -0.675 60.613 61.300 -0.019 0.000 1.093 99 I CB 1.521 39.511 38.000 -0.016 0.000 1.267 99 I HN 0.326 nan 8.210 nan 0.000 0.431 100 C N 7.192 126.492 119.300 -0.001 0.000 2.498 100 C HA 0.601 5.061 4.460 0.000 0.000 0.316 100 C C -0.609 174.440 174.990 0.099 0.000 1.209 100 C CA -0.731 58.308 59.018 0.034 0.000 1.518 100 C CB 0.802 28.538 27.740 -0.006 0.000 2.147 100 C HN 0.708 nan 8.230 nan 0.000 0.483 101 F N 6.890 126.809 119.950 -0.052 0.000 2.388 101 F HA 0.688 5.215 4.527 0.000 0.000 0.358 101 F C -0.404 175.331 175.800 -0.109 0.000 1.122 101 F CA -0.716 57.244 58.000 -0.068 0.000 1.056 101 F CB 0.602 39.569 39.000 -0.054 0.000 1.155 101 F HN 0.501 nan 8.300 nan 0.000 0.461 102 I N 6.887 127.143 120.570 -0.522 0.000 2.306 102 I HA 0.339 4.509 4.170 0.000 0.000 0.288 102 I C -0.144 175.441 176.117 -0.887 0.000 1.036 102 I CA -0.572 60.409 61.300 -0.531 0.000 1.221 102 I CB 1.314 39.208 38.000 -0.178 0.000 1.385 102 I HN 0.697 nan 8.210 nan 0.000 0.472 103 A N 5.304 127.540 122.820 -0.973 0.000 2.316 103 A HA 0.696 5.016 4.320 0.000 0.000 0.311 103 A C 0.670 178.026 177.584 -0.379 0.000 1.339 103 A CA -0.095 51.461 52.037 -0.801 0.000 0.960 103 A CB 0.050 18.577 19.000 -0.788 0.000 1.152 103 A HN 1.041 nan 8.150 nan 0.000 0.547 104 G N 1.921 110.575 108.800 -0.243 0.000 2.867 104 G HA2 0.017 3.977 3.960 0.000 0.000 0.182 104 G HA3 0.017 3.977 3.960 0.000 0.000 0.182 104 G C -0.786 173.974 174.900 -0.233 0.000 1.029 104 G CA -0.491 44.487 45.100 -0.203 0.000 1.093 104 G HN 0.763 nan 8.290 nan 0.000 0.585 105 I N 0.908 121.314 120.570 -0.274 0.000 2.500 105 I HA 0.547 4.717 4.170 0.000 0.000 0.286 105 I C 1.048 176.947 176.117 -0.363 0.000 1.063 105 I CA -0.308 60.761 61.300 -0.384 0.000 1.062 105 I CB 2.047 39.598 38.000 -0.748 0.000 1.223 105 I HN 0.321 nan 8.210 nan 0.000 0.435 106 G N 3.907 112.594 108.800 -0.188 0.000 2.944 106 G HA2 0.286 4.246 3.960 0.000 0.000 0.223 106 G HA3 0.286 4.246 3.960 0.000 0.000 0.223 106 G C -0.262 174.724 174.900 0.144 0.000 1.071 106 G CA 0.305 45.383 45.100 -0.036 0.000 0.806 106 G HN 0.695 nan 8.290 nan 0.000 0.538 107 D N -2.568 117.858 120.400 0.043 0.000 2.992 107 D HA 0.240 4.880 4.640 0.000 0.000 0.349 107 D C 0.614 176.704 176.300 -0.352 0.000 1.393 107 D CA 0.273 54.265 54.000 -0.013 0.000 0.887 107 D CB -0.029 40.776 40.800 0.008 0.000 1.447 107 D HN -0.056 nan 8.370 nan 0.000 0.524 108 T N -3.428 110.724 114.554 -0.669 0.000 3.069 108 T HA 0.189 4.539 4.350 0.000 0.000 0.252 108 T C 0.306 174.707 174.700 -0.498 0.000 1.053 108 T CA -0.201 61.234 62.100 -1.110 0.000 0.964 108 T CB -0.467 67.361 68.868 -1.735 0.000 1.005 108 T HN 0.339 nan 8.240 nan 0.000 0.532 109 N N 1.532 120.073 118.700 -0.265 0.000 2.398 109 N HA 0.170 4.910 4.740 0.000 0.000 0.188 109 N C 1.003 176.424 175.510 -0.149 0.000 1.122 109 N CA 0.198 53.150 53.050 -0.164 0.000 0.866 109 N CB 0.470 38.885 38.487 -0.120 0.000 0.970 109 N HN 0.617 nan 8.380 nan 0.000 0.462 110 G N -0.754 107.976 108.800 -0.116 0.000 2.642 110 G HA2 0.282 4.242 3.960 0.000 0.000 0.291 110 G HA3 0.282 4.242 3.960 0.000 0.000 0.291 110 G C 0.022 174.873 174.900 -0.080 0.000 1.345 110 G CA -0.336 44.684 45.100 -0.134 0.000 1.043 110 G HN -0.043 nan 8.290 nan 0.000 0.528 111 Y N 0.453 120.756 120.300 0.005 0.000 2.337 111 Y HA 0.069 4.619 4.550 0.000 0.000 0.293 111 Y C 2.891 178.789 175.900 -0.004 0.000 1.123 111 Y CA 1.066 59.171 58.100 0.008 0.000 1.201 111 Y CB -0.458 37.996 38.460 -0.010 0.000 1.011 111 Y HN 0.507 nan 8.280 nan 0.000 0.545 112 G N -0.362 108.505 108.800 0.111 0.000 2.469 112 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 112 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 112 G C 1.658 176.559 174.900 0.002 0.000 1.136 112 G CA 0.759 45.851 45.100 -0.014 0.000 0.759 112 G HN 0.541 nan 8.290 nan 0.000 0.562 113 W N 1.676 122.898 121.300 -0.131 0.000 2.409 113 W HA -0.005 4.655 4.660 0.000 0.000 0.299 113 W C 2.317 178.833 176.519 -0.006 0.000 1.203 113 W CA 1.222 58.507 57.345 -0.099 0.000 1.298 113 W CB -0.343 29.044 29.460 -0.123 0.000 1.127 113 W HN 0.232 nan 8.180 nan 0.000 0.528 114 G N 1.051 109.963 108.800 0.187 0.000 2.432 114 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 114 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 114 G C 1.545 176.457 174.900 0.020 0.000 1.135 114 G CA 1.077 46.246 45.100 0.116 0.000 0.767 114 G HN 0.269 nan 8.290 nan 0.000 0.550 115 I N 1.191 121.774 120.570 0.020 0.000 2.202 115 I HA -0.122 4.048 4.170 0.000 0.000 0.242 115 I C 3.298 179.372 176.117 -0.071 0.000 1.091 115 I CA 0.889 62.177 61.300 -0.020 0.000 1.368 115 I CB -0.242 37.745 38.000 -0.022 0.000 1.058 115 I HN 0.230 nan 8.210 nan 0.000 0.410 116 A N 0.713 123.465 122.820 -0.113 0.000 1.883 116 A HA -0.290 4.030 4.320 0.000 0.000 0.217 116 A C 2.369 179.823 177.584 -0.217 0.000 1.186 116 A CA 2.026 53.983 52.037 -0.134 0.000 0.624 116 A CB -0.622 18.313 19.000 -0.109 0.000 0.822 116 A HN 0.302 nan 8.150 nan 0.000 0.444 117 K N -0.825 119.381 120.400 -0.323 0.000 2.009 117 K HA -0.188 4.132 4.320 0.000 0.000 0.210 117 K C 2.031 178.561 176.600 -0.117 0.000 1.049 117 K CA 1.632 57.770 56.287 -0.249 0.000 0.929 117 K CB -0.133 32.240 32.500 -0.211 0.000 0.714 117 K HN 0.408 nan 8.250 nan 0.000 0.440 118 E N 0.675 120.828 120.200 -0.077 0.000 2.153 118 E HA -0.170 4.180 4.350 0.000 0.000 0.194 118 E C 2.049 178.621 176.600 -0.046 0.000 0.988 118 E CA 0.851 57.225 56.400 -0.043 0.000 0.811 118 E CB -0.082 29.604 29.700 -0.022 0.000 0.746 118 E HN 0.367 nan 8.360 nan 0.000 0.466 119 L N 0.583 121.770 121.223 -0.060 0.000 2.141 119 L HA -0.116 4.224 4.340 0.000 0.000 0.209 119 L C 2.378 179.213 176.870 -0.058 0.000 1.094 119 L CA 0.704 55.512 54.840 -0.053 0.000 0.763 119 L CB -0.194 41.831 42.059 -0.057 0.000 0.908 119 L HN 0.010 nan 8.230 nan 0.000 0.437 120 S N -0.301 115.354 115.700 -0.075 0.000 2.399 120 S HA -0.159 4.311 4.470 0.000 0.000 0.231 120 S C 1.880 176.453 174.600 -0.045 0.000 1.022 120 S CA 1.042 59.199 58.200 -0.071 0.000 0.983 120 S CB -0.075 63.070 63.200 -0.092 0.000 0.803 120 S HN 0.353 nan 8.310 nan 0.000 0.480 121 K N 0.964 121.342 120.400 -0.038 0.000 2.103 121 K HA -0.020 4.300 4.320 0.000 0.000 0.207 121 K C 1.688 178.276 176.600 -0.020 0.000 1.048 121 K CA 0.921 57.194 56.287 -0.022 0.000 0.930 121 K CB -0.088 32.402 32.500 -0.016 0.000 0.716 121 K HN 0.249 nan 8.250 nan 0.000 0.444 122 R N 0.941 121.427 120.500 -0.024 0.000 2.335 122 R HA 0.093 4.433 4.340 0.000 0.000 0.223 122 R C -0.293 175.995 176.300 -0.021 0.000 0.940 122 R CA -0.008 56.081 56.100 -0.019 0.000 1.086 122 R CB -0.058 30.231 30.300 -0.019 0.000 1.073 122 R HN 0.234 nan 8.270 nan 0.000 0.504 123 N N 0.653 119.337 118.700 -0.026 0.000 2.758 123 N HA -0.132 4.608 4.740 0.000 0.000 0.248 123 N C -0.311 175.180 175.510 -0.031 0.000 1.076 123 N CA 1.156 54.190 53.050 -0.027 0.000 0.696 123 N CB -1.608 36.869 38.487 -0.017 0.000 0.979 123 N HN 0.225 nan 8.380 nan 0.000 0.550 124 V N -1.567 118.322 119.914 -0.041 0.000 2.472 124 V HA 0.566 4.686 4.120 0.000 0.000 0.290 124 V C 0.524 176.578 176.094 -0.066 0.000 1.037 124 V CA -0.815 61.459 62.300 -0.043 0.000 0.908 124 V CB 1.624 33.425 31.823 -0.037 0.000 0.985 124 V HN 0.035 nan 8.190 nan 0.000 0.454 125 K N 6.108 126.464 120.400 -0.072 0.000 2.368 125 K HA 0.506 4.826 4.320 0.000 0.000 0.282 125 K C -0.366 176.154 176.600 -0.135 0.000 1.035 125 K CA -0.035 56.185 56.287 -0.112 0.000 0.973 125 K CB 0.461 32.886 32.500 -0.124 0.000 0.957 125 K HN 0.648 nan 8.250 nan 0.000 0.474 126 I N 4.605 125.063 120.570 -0.187 0.000 2.377 126 I HA 0.340 4.510 4.170 0.000 0.000 0.293 126 I C -0.019 175.935 176.117 -0.271 0.000 0.987 126 I CA -0.607 60.567 61.300 -0.209 0.000 1.185 126 I CB 1.033 38.864 38.000 -0.283 0.000 1.341 126 I HN 0.497 nan 8.210 nan 0.000 0.455 127 I N 6.029 126.539 120.570 -0.099 0.000 2.382 127 I HA 0.303 4.473 4.170 0.000 0.000 0.286 127 I C -0.599 175.670 176.117 0.253 0.000 1.002 127 I CA -0.553 60.755 61.300 0.014 0.000 1.135 127 I CB 1.306 39.382 38.000 0.126 0.000 1.288 127 I HN 0.200 nan 8.210 nan 0.000 0.448 128 F N 3.441 123.425 119.950 0.057 0.000 2.384 128 F HA 0.504 5.031 4.527 0.000 0.000 0.338 128 F C 1.043 176.908 175.800 0.109 0.000 1.103 128 F CA -1.417 56.566 58.000 -0.028 0.000 1.157 128 F CB 1.357 40.303 39.000 -0.090 0.000 1.167 128 F HN 0.369 nan 8.300 nan 0.000 0.529 129 G N 4.697 113.575 108.800 0.131 0.000 2.671 129 G HA2 0.558 4.518 3.960 0.000 0.000 0.318 129 G HA3 0.558 4.518 3.960 0.000 0.000 0.318 129 G C -0.842 174.183 174.900 0.208 0.000 1.250 129 G CA -0.413 44.836 45.100 0.248 0.000 1.028 129 G HN 0.320 nan 8.290 nan 0.000 0.501 130 I N 1.530 122.256 120.570 0.261 0.000 2.385 130 I HA 0.304 4.474 4.170 0.000 0.000 0.294 130 I C -0.155 176.151 176.117 0.315 0.000 0.988 130 I CA -1.728 59.689 61.300 0.196 0.000 1.265 130 I CB 1.446 39.567 38.000 0.201 0.000 1.388 130 I HN 0.449 nan 8.210 nan 0.000 0.480 131 W N 8.997 130.322 121.300 0.042 0.000 2.308 131 W HA 0.259 4.919 4.660 0.000 0.000 0.324 131 W C -1.727 174.758 176.519 -0.055 0.000 1.387 131 W CA -1.742 55.595 57.345 -0.013 0.000 1.250 131 W CB 0.414 29.858 29.460 -0.027 0.000 1.257 131 W HN 0.408 nan 8.180 nan 0.000 0.554 132 P HA -0.238 nan 4.420 nan 0.000 0.218 132 P C -1.272 175.675 177.300 -0.590 0.000 1.154 132 P CA 2.837 65.556 63.100 -0.634 0.000 0.872 132 P CB -0.678 30.189 31.700 -1.388 0.000 0.790 133 P HA -0.132 nan 4.420 nan 0.000 0.216 133 P C 1.107 178.261 177.300 -0.244 0.000 1.150 133 P CA 1.468 64.227 63.100 -0.568 0.000 0.843 133 P CB -0.368 30.774 31.700 -0.930 0.000 0.787 134 V N -5.949 113.900 119.914 -0.107 0.000 3.214 134 V HA 0.224 4.344 4.120 0.000 0.000 0.330 134 V C 1.621 177.808 176.094 0.154 0.000 1.403 134 V CA -0.327 62.008 62.300 0.058 0.000 1.143 134 V CB -1.387 30.518 31.823 0.138 0.000 1.098 134 V HN -0.034 nan 8.190 nan 0.000 0.463 135 Y N 2.753 123.047 120.300 -0.011 0.000 2.200 135 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 135 Y C 2.077 178.056 175.900 0.131 0.000 1.137 135 Y CA 2.493 60.629 58.100 0.060 0.000 1.163 135 Y CB -0.207 38.236 38.460 -0.029 0.000 0.988 135 Y HN 0.397 nan 8.280 nan 0.000 0.518 136 N N 0.074 118.789 118.700 0.026 0.000 2.216 136 N HA -0.130 4.610 4.740 0.000 0.000 0.183 136 N C 1.701 177.200 175.510 -0.018 0.000 1.017 136 N CA 1.304 54.324 53.050 -0.051 0.000 0.861 136 N CB -0.468 38.031 38.487 0.020 0.000 0.986 136 N HN 0.427 nan 8.380 nan 0.000 0.428 137 I N -0.084 120.509 120.570 0.038 0.000 2.226 137 I HA -0.145 4.025 4.170 0.000 0.000 0.245 137 I C 1.742 177.910 176.117 0.086 0.000 1.100 137 I CA 0.981 62.308 61.300 0.046 0.000 1.374 137 I CB -0.401 37.638 38.000 0.065 0.000 1.057 137 I HN 0.054 nan 8.210 nan 0.000 0.413 138 F N 0.280 120.252 119.950 0.037 0.000 2.084 138 F HA -0.244 4.283 4.527 0.000 0.000 0.296 138 F C 2.399 178.287 175.800 0.146 0.000 1.111 138 F CA 1.831 59.921 58.000 0.150 0.000 1.224 138 F CB -0.308 38.757 39.000 0.108 0.000 0.991 138 F HN -0.014 nan 8.300 nan 0.000 0.471 139 M N 0.496 120.163 119.600 0.112 0.000 2.108 139 M HA -0.236 4.244 4.480 0.000 0.000 0.261 139 M C 2.214 178.533 176.300 0.032 0.000 1.066 139 M CA 1.657 56.983 55.300 0.043 0.000 1.107 139 M CB -1.300 31.202 32.600 -0.164 0.000 1.356 139 M HN 0.223 nan 8.290 nan 0.000 0.406 140 K N 0.416 120.794 120.400 -0.036 0.000 1.973 140 K HA -0.175 4.145 4.320 0.000 0.000 0.212 140 K C 1.694 178.206 176.600 -0.147 0.000 1.047 140 K CA 1.540 57.785 56.287 -0.069 0.000 0.937 140 K CB -0.129 32.329 32.500 -0.070 0.000 0.721 140 K HN 0.268 nan 8.250 nan 0.000 0.440 141 N N -0.006 118.546 118.700 -0.246 0.000 2.258 141 N HA -0.215 4.525 4.740 0.000 0.000 0.187 141 N C 1.687 176.832 175.510 -0.608 0.000 1.012 141 N CA 1.210 53.951 53.050 -0.516 0.000 0.870 141 N CB -0.318 37.697 38.487 -0.788 0.000 0.977 141 N HN 0.352 nan 8.380 nan 0.000 0.434 142 Y N 1.789 121.819 120.300 -0.451 0.000 2.153 142 Y HA -0.093 4.458 4.550 0.000 0.000 0.289 142 Y C 2.501 178.335 175.900 -0.109 0.000 1.127 142 Y CA 1.546 59.539 58.100 -0.178 0.000 1.131 142 Y CB -0.306 38.135 38.460 -0.031 0.000 0.995 142 Y HN -0.134 nan 8.280 nan 0.000 0.505 143 K N 0.102 120.409 120.400 -0.155 0.000 2.057 143 K HA -0.167 4.153 4.320 0.000 0.000 0.207 143 K C 1.314 177.783 176.600 -0.217 0.000 1.049 143 K CA 1.534 57.696 56.287 -0.208 0.000 0.931 143 K CB -0.265 32.206 32.500 -0.049 0.000 0.714 143 K HN 0.304 nan 8.250 nan 0.000 0.440 144 N N 0.662 119.243 118.700 -0.199 0.000 2.567 144 N HA -0.031 4.709 4.740 0.000 0.000 0.195 144 N C 0.133 175.517 175.510 -0.210 0.000 1.242 144 N CA 1.079 54.019 53.050 -0.183 0.000 0.884 144 N CB 0.252 38.635 38.487 -0.174 0.000 1.007 144 N HN 0.469 nan 8.380 nan 0.000 0.450 145 G N 1.598 110.245 108.800 -0.255 0.000 2.356 145 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 145 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 145 G C 0.861 175.634 174.900 -0.212 0.000 1.022 145 G CA 0.202 45.170 45.100 -0.219 0.000 0.961 145 G HN 0.239 nan 8.290 nan 0.000 0.510 146 K N -0.910 119.279 120.400 -0.352 0.000 2.374 146 K HA 0.302 4.622 4.320 0.000 0.000 0.196 146 K C 1.016 177.392 176.600 -0.373 0.000 1.023 146 K CA 0.114 56.157 56.287 -0.406 0.000 1.103 146 K CB 0.142 32.299 32.500 -0.572 0.000 0.848 146 K HN 0.456 nan 8.250 nan 0.000 0.528 147 F N 0.668 120.571 119.950 -0.078 0.000 2.728 147 F HA 0.167 4.694 4.527 0.000 0.000 0.314 147 F C 1.303 177.152 175.800 0.082 0.000 1.094 147 F CA -0.842 57.140 58.000 -0.031 0.000 1.217 147 F CB 0.218 39.224 39.000 0.010 0.000 1.056 147 F HN -0.100 nan 8.300 nan 0.000 0.577 148 D N 0.735 121.247 120.400 0.186 0.000 2.172 148 D HA -0.205 4.435 4.640 0.000 0.000 0.196 148 D C 1.656 178.049 176.300 0.156 0.000 0.999 148 D CA 1.229 55.316 54.000 0.145 0.000 0.856 148 D CB -0.128 40.697 40.800 0.043 0.000 0.934 148 D HN 0.315 nan 8.370 nan 0.000 0.453 149 N N 1.091 119.869 118.700 0.131 0.000 2.058 149 N HA -0.128 4.612 4.740 0.000 0.000 0.191 149 N C 1.212 176.826 175.510 0.174 0.000 1.037 149 N CA 0.971 54.090 53.050 0.116 0.000 0.848 149 N CB -0.270 38.264 38.487 0.078 0.000 1.021 149 N HN 0.199 nan 8.380 nan 0.000 0.422 150 D N 0.748 121.287 120.400 0.231 0.000 2.310 150 D HA -0.031 4.609 4.640 0.000 0.000 0.212 150 D C 1.430 178.055 176.300 0.542 0.000 0.965 150 D CA 0.573 54.777 54.000 0.340 0.000 0.879 150 D CB -0.137 40.766 40.800 0.172 0.000 0.921 150 D HN 0.338 nan 8.370 nan 0.000 0.510 151 M N 0.082 119.951 119.600 0.449 0.000 2.563 151 M HA 0.142 4.623 4.480 0.000 0.000 0.231 151 M C 0.264 176.675 176.300 0.186 0.000 1.136 151 M CA 0.083 55.593 55.300 0.350 0.000 1.026 151 M CB 0.556 33.362 32.600 0.343 0.000 1.597 151 M HN -0.167 nan 8.290 nan 0.000 0.495 152 I N 1.387 122.060 120.570 0.172 0.000 2.396 152 I HA 0.088 4.258 4.170 0.000 0.000 0.289 152 I C 0.486 176.655 176.117 0.088 0.000 1.056 152 I CA -0.046 61.319 61.300 0.108 0.000 1.365 152 I CB 0.987 39.044 38.000 0.095 0.000 1.407 152 I HN 0.179 nan 8.210 nan 0.000 0.509 153 I N 6.112 126.716 120.570 0.055 0.000 3.764 153 I HA 0.068 4.238 4.170 0.000 0.000 0.336 153 I C 0.386 176.523 176.117 0.033 0.000 1.465 153 I CA -0.033 61.289 61.300 0.036 0.000 1.221 153 I CB -0.728 37.280 38.000 0.013 0.000 1.348 153 I HN 0.637 nan 8.210 nan 0.000 0.432 154 D N 1.430 121.855 120.400 0.042 0.000 4.495 154 D HA -0.317 4.323 4.640 0.000 0.000 0.232 154 D C 0.966 177.283 176.300 0.027 0.000 0.952 154 D CA 1.772 55.792 54.000 0.035 0.000 2.071 154 D CB -0.725 40.094 40.800 0.031 0.000 1.145 154 D HN 0.364 nan 8.370 nan 0.000 0.411 155 K N 2.043 122.456 120.400 0.021 0.000 3.414 155 K HA -0.060 4.260 4.320 0.000 0.000 0.297 155 K C 0.536 177.146 176.600 0.017 0.000 0.885 155 K CA 0.844 57.141 56.287 0.017 0.000 1.051 155 K CB -0.381 32.126 32.500 0.012 0.000 1.158 155 K HN 0.402 nan 8.250 nan 0.000 0.365 156 D N 0.746 121.159 120.400 0.021 0.000 2.808 156 D HA -0.231 4.409 4.640 0.000 0.000 0.195 156 D C -0.686 175.627 176.300 0.022 0.000 1.057 156 D CA 1.373 55.386 54.000 0.021 0.000 1.026 156 D CB -0.336 40.474 40.800 0.017 0.000 1.115 156 D HN 0.388 nan 8.370 nan 0.000 0.421 157 K N 0.943 121.355 120.400 0.019 0.000 2.451 157 K HA 0.079 4.399 4.320 0.000 0.000 0.280 157 K C 0.260 176.875 176.600 0.025 0.000 1.020 157 K CA 0.207 56.504 56.287 0.016 0.000 1.008 157 K CB 0.717 33.222 32.500 0.008 0.000 0.917 157 K HN -0.025 nan 8.250 nan 0.000 0.478 158 K N 3.459 123.874 120.400 0.025 0.000 2.185 158 K HA 0.186 4.506 4.320 0.000 0.000 0.269 158 K C -0.348 176.268 176.600 0.026 0.000 0.987 158 K CA -0.399 55.912 56.287 0.040 0.000 0.865 158 K CB 0.982 33.508 32.500 0.044 0.000 1.090 158 K HN 0.490 nan 8.250 nan 0.000 0.450 159 M N 3.797 123.416 119.600 0.032 0.000 2.390 159 M HA 0.004 4.484 4.480 0.000 0.000 0.353 159 M C -0.718 175.571 176.300 -0.018 0.000 1.623 159 M CA 0.587 55.874 55.300 -0.021 0.000 1.065 159 M CB 0.009 32.579 32.600 -0.050 0.000 2.025 159 M HN 0.492 nan 8.290 nan 0.000 0.461 160 N N 5.997 124.662 118.700 -0.058 0.000 2.500 160 N HA 0.360 5.100 4.740 0.000 0.000 0.236 160 N C -1.181 174.245 175.510 -0.139 0.000 1.022 160 N CA -0.089 52.924 53.050 -0.060 0.000 0.935 160 N CB 0.500 38.958 38.487 -0.047 0.000 1.147 160 N HN 0.536 nan 8.380 nan 0.000 0.512 161 I N 3.001 123.479 120.570 -0.153 0.000 2.297 161 I HA 0.094 4.264 4.170 0.000 0.000 0.291 161 I C 1.363 177.355 176.117 -0.210 0.000 1.033 161 I CA -0.351 60.761 61.300 -0.314 0.000 1.253 161 I CB 1.250 39.004 38.000 -0.409 0.000 1.396 161 I HN 0.469 nan 8.210 nan 0.000 0.476 162 L N 4.455 125.535 121.223 -0.239 0.000 2.027 162 L HA -0.027 4.313 4.340 0.000 0.000 0.206 162 L C 0.517 177.319 176.870 -0.114 0.000 1.074 162 L CA 1.806 56.538 54.840 -0.181 0.000 0.745 162 L CB 0.189 42.064 42.059 -0.307 0.000 0.898 162 L HN 0.718 nan 8.230 nan 0.000 0.433 163 D N -2.012 118.301 120.400 -0.144 0.000 2.639 163 D HA 0.362 5.002 4.640 0.000 0.000 0.271 163 D C -1.321 174.989 176.300 0.017 0.000 1.254 163 D CA -0.432 53.567 54.000 -0.001 0.000 0.810 163 D CB 1.796 42.652 40.800 0.094 0.000 1.351 163 D HN -0.095 nan 8.370 nan 0.000 0.427 164 M N 2.311 121.999 119.600 0.147 0.000 2.122 164 M HA 0.390 4.870 4.480 0.000 0.000 0.269 164 M C -1.135 175.385 176.300 0.365 0.000 0.954 164 M CA -0.471 54.987 55.300 0.264 0.000 0.998 164 M CB 1.835 34.590 32.600 0.259 0.000 1.755 164 M HN 0.125 nan 8.290 nan 0.000 0.459 165 L N 4.393 125.827 121.223 0.352 0.000 2.342 165 L HA 0.740 5.080 4.340 0.000 0.000 0.271 165 L C -2.267 174.737 176.870 0.223 0.000 1.008 165 L CA -2.071 52.934 54.840 0.275 0.000 0.818 165 L CB 1.885 44.077 42.059 0.222 0.000 1.296 165 L HN 0.339 nan 8.230 nan 0.000 0.427 166 P HA 0.191 nan 4.420 nan 0.000 0.275 166 P C -1.249 176.217 177.300 0.277 0.000 1.227 166 P CA 0.012 63.014 63.100 -0.164 0.000 0.781 166 P CB 1.032 32.386 31.700 -0.577 0.000 0.906 167 F N 2.001 122.056 119.950 0.174 0.000 2.622 167 F HA 0.392 4.919 4.527 0.000 0.000 0.318 167 F C -2.057 173.967 175.800 0.374 0.000 1.135 167 F CA -0.783 57.404 58.000 0.312 0.000 1.015 167 F CB 1.881 41.090 39.000 0.348 0.000 1.275 167 F HN 0.116 nan 8.300 nan 0.000 0.457 168 D N 4.538 124.801 120.400 -0.227 0.000 2.505 168 D HA 0.458 5.098 4.640 0.000 0.000 0.250 168 D C 0.370 176.336 176.300 -0.557 0.000 1.164 168 D CA 0.021 53.929 54.000 -0.154 0.000 0.870 168 D CB 2.177 43.263 40.800 0.476 0.000 1.160 168 D HN 0.775 nan 8.370 nan 0.000 0.549 169 A N 2.454 124.784 122.820 -0.816 0.000 2.216 169 A HA -0.084 4.236 4.320 0.000 0.000 0.214 169 A C 1.694 179.160 177.584 -0.195 0.000 1.160 169 A CA 1.209 52.966 52.037 -0.466 0.000 0.725 169 A CB -0.174 18.666 19.000 -0.267 0.000 0.784 169 A HN 0.490 nan 8.150 nan 0.000 0.472 170 S N -1.431 114.081 115.700 -0.314 0.000 2.558 170 S HA 0.291 4.761 4.470 0.000 0.000 0.217 170 S C -0.109 174.233 174.600 -0.431 0.000 0.975 170 S CA -0.239 57.726 58.200 -0.391 0.000 0.912 170 S CB -0.289 62.572 63.200 -0.564 0.000 0.776 170 S HN 0.227 nan 8.310 nan 0.000 0.526 171 F N 2.351 122.347 119.950 0.077 0.000 2.427 171 F HA 0.490 5.017 4.527 0.000 0.000 0.348 171 F C 0.679 176.527 175.800 0.081 0.000 1.125 171 F CA -1.978 56.069 58.000 0.080 0.000 0.989 171 F CB 1.366 40.415 39.000 0.081 0.000 1.165 171 F HN -0.094 nan 8.300 nan 0.000 0.442 172 D N 0.597 121.167 120.400 0.284 0.000 2.120 172 D HA -0.031 4.609 4.640 0.000 0.000 0.202 172 D C 1.045 177.354 176.300 0.015 0.000 0.972 172 D CA 1.476 55.602 54.000 0.210 0.000 0.837 172 D CB 0.232 41.233 40.800 0.335 0.000 0.989 172 D HN 0.555 nan 8.370 nan 0.000 0.469 173 T N -3.503 111.081 114.554 0.050 0.000 2.887 173 T HA 0.635 4.985 4.350 0.000 0.000 0.292 173 T C 1.060 175.723 174.700 -0.062 0.000 1.087 173 T CA -0.270 61.804 62.100 -0.045 0.000 1.009 173 T CB 2.116 70.980 68.868 -0.006 0.000 1.203 173 T HN -0.080 nan 8.240 nan 0.000 0.518 174 A N 1.557 124.307 122.820 -0.117 0.000 1.917 174 A HA -0.129 4.191 4.320 0.000 0.000 0.219 174 A C 2.014 179.509 177.584 -0.148 0.000 1.182 174 A CA 1.877 53.810 52.037 -0.172 0.000 0.633 174 A CB -1.183 17.725 19.000 -0.154 0.000 0.819 174 A HN 0.966 nan 8.150 nan 0.000 0.448 175 N N -1.071 117.579 118.700 -0.082 0.000 2.434 175 N HA -0.061 4.679 4.740 0.000 0.000 0.196 175 N C -0.138 175.345 175.510 -0.045 0.000 1.183 175 N CA 0.799 53.810 53.050 -0.065 0.000 0.849 175 N CB -0.110 38.357 38.487 -0.032 0.000 0.992 175 N HN 0.369 nan 8.380 nan 0.000 0.460 176 D N 1.004 121.380 120.400 -0.039 0.000 2.354 176 D HA 0.093 4.733 4.640 0.000 0.000 0.209 176 D C 0.957 177.240 176.300 -0.028 0.000 1.015 176 D CA -0.104 53.926 54.000 0.049 0.000 0.867 176 D CB 0.906 41.815 40.800 0.181 0.000 0.933 176 D HN 0.527 nan 8.370 nan 0.000 0.520 177 I N 1.091 121.449 120.570 -0.353 0.000 2.441 177 I HA 0.099 4.269 4.170 0.000 0.000 0.287 177 I C 0.025 175.954 176.117 -0.313 0.000 1.049 177 I CA -0.750 60.089 61.300 -0.768 0.000 1.381 177 I CB 0.892 38.328 38.000 -0.939 0.000 1.409 177 I HN -0.226 nan 8.210 nan 0.000 0.523 178 D N 5.430 125.720 120.400 -0.183 0.000 2.304 178 D HA 0.033 4.673 4.640 0.000 0.000 0.247 178 D C 0.437 176.683 176.300 -0.089 0.000 1.089 178 D CA -0.413 53.547 54.000 -0.065 0.000 0.910 178 D CB 1.472 42.285 40.800 0.022 0.000 1.199 178 D HN 0.650 nan 8.370 nan 0.000 0.426 179 E N 0.660 120.826 120.200 -0.056 0.000 2.147 179 E HA -0.270 4.080 4.350 0.000 0.000 0.199 179 E C 1.546 178.118 176.600 -0.046 0.000 1.005 179 E CA 1.340 57.712 56.400 -0.048 0.000 0.810 179 E CB 0.100 29.783 29.700 -0.028 0.000 0.736 179 E HN 0.704 nan 8.360 nan 0.000 0.460 180 E N 0.024 120.199 120.200 -0.041 0.000 2.007 180 E HA -0.173 4.177 4.350 0.000 0.000 0.194 180 E C 2.122 178.675 176.600 -0.079 0.000 0.999 180 E CA 2.199 58.574 56.400 -0.041 0.000 0.811 180 E CB -0.054 29.631 29.700 -0.025 0.000 0.762 180 E HN 0.275 nan 8.360 nan 0.000 0.450 181 T N -0.957 113.519 114.554 -0.131 0.000 2.915 181 T HA -0.131 4.219 4.350 0.000 0.000 0.269 181 T C 1.860 176.405 174.700 -0.257 0.000 1.071 181 T CA 1.323 63.240 62.100 -0.304 0.000 1.132 181 T CB -0.199 68.425 68.868 -0.406 0.000 0.878 181 T HN 0.097 nan 8.240 nan 0.000 0.479 182 K N 1.281 121.598 120.400 -0.138 0.000 2.097 182 K HA -0.071 4.250 4.320 0.000 0.000 0.206 182 K C 1.342 177.952 176.600 0.017 0.000 1.049 182 K CA 1.357 57.620 56.287 -0.040 0.000 0.933 182 K CB -0.080 32.385 32.500 -0.060 0.000 0.717 182 K HN 0.325 nan 8.250 nan 0.000 0.442 183 N N 0.972 119.669 118.700 -0.006 0.000 2.236 183 N HA -0.052 4.688 4.740 0.000 0.000 0.196 183 N C -0.200 175.327 175.510 0.028 0.000 1.114 183 N CA -0.028 53.032 53.050 0.017 0.000 0.859 183 N CB -0.121 38.368 38.487 0.004 0.000 0.982 183 N HN 0.212 nan 8.380 nan 0.000 0.493 184 N N 1.693 120.407 118.700 0.024 0.000 2.395 184 N HA -0.098 4.642 4.740 0.000 0.000 0.246 184 N C 1.330 176.896 175.510 0.093 0.000 1.246 184 N CA 0.026 53.107 53.050 0.052 0.000 0.879 184 N CB 0.925 39.443 38.487 0.053 0.000 1.098 184 N HN -0.147 nan 8.380 nan 0.000 0.444 185 K N 2.245 122.681 120.400 0.061 0.000 2.034 185 K HA -0.180 4.140 4.320 0.000 0.000 0.214 185 K C 1.229 177.851 176.600 0.036 0.000 1.051 185 K CA 1.769 58.081 56.287 0.041 0.000 0.931 185 K CB 0.017 32.530 32.500 0.022 0.000 0.715 185 K HN 0.550 nan 8.250 nan 0.000 0.446 186 R N -0.791 119.731 120.500 0.036 0.000 2.235 186 R HA -0.061 4.279 4.340 0.000 0.000 0.213 186 R C 1.765 177.939 176.300 -0.210 0.000 1.059 186 R CA 1.126 57.177 56.100 -0.082 0.000 0.997 186 R CB -0.440 29.757 30.300 -0.172 0.000 0.884 186 R HN 0.403 nan 8.270 nan 0.000 0.462 187 Y N 0.320 120.537 120.300 -0.138 0.000 2.522 187 Y HA 0.191 4.741 4.550 0.000 0.000 0.277 187 Y C 1.927 177.782 175.900 -0.074 0.000 1.104 187 Y CA -0.394 57.590 58.100 -0.193 0.000 1.260 187 Y CB -0.375 37.965 38.460 -0.199 0.000 1.151 187 Y HN 0.064 nan 8.280 nan 0.000 0.539 188 N N 0.799 119.573 118.700 0.122 0.000 2.049 188 N HA -0.248 4.492 4.740 0.000 0.000 0.198 188 N C 1.570 177.124 175.510 0.074 0.000 1.030 188 N CA 2.149 55.253 53.050 0.090 0.000 0.870 188 N CB -0.278 38.245 38.487 0.060 0.000 1.045 188 N HN 0.385 nan 8.380 nan 0.000 0.434 189 M N 0.016 119.645 119.600 0.048 0.000 2.628 189 M HA 0.223 4.703 4.480 0.000 0.000 0.232 189 M C -0.467 175.863 176.300 0.051 0.000 1.128 189 M CA 0.641 55.971 55.300 0.050 0.000 1.040 189 M CB 0.046 32.675 32.600 0.047 0.000 1.608 189 M HN -0.045 nan 8.290 nan 0.000 0.507 190 L N 1.352 122.605 121.223 0.049 0.000 2.303 190 L HA 0.669 5.009 4.340 0.000 0.000 0.266 190 L C -0.470 176.546 176.870 0.243 0.000 1.011 190 L CA -0.968 53.906 54.840 0.057 0.000 0.818 190 L CB 2.018 43.989 42.059 -0.148 0.000 1.326 190 L HN 0.293 nan 8.230 nan 0.000 0.435 191 Q N -0.320 119.640 119.800 0.267 0.000 2.575 191 Q HA 0.378 4.718 4.340 0.000 0.000 0.290 191 Q C -1.100 174.973 176.000 0.121 0.000 0.963 191 Q CA -1.019 54.907 55.803 0.204 0.000 0.783 191 Q CB 1.603 30.387 28.738 0.075 0.000 1.467 191 Q HN 0.570 nan 8.270 nan 0.000 0.402 192 N N 0.119 118.768 118.700 -0.085 0.000 2.738 192 N HA -0.207 4.533 4.740 0.000 0.000 0.249 192 N C -0.534 174.994 175.510 0.031 0.000 1.047 192 N CA 1.512 54.515 53.050 -0.079 0.000 0.707 192 N CB -1.274 37.204 38.487 -0.016 0.000 0.937 192 N HN 0.777 nan 8.380 nan 0.000 0.545 193 Y N -2.108 118.243 120.300 0.086 0.000 2.467 193 Y HA 0.240 4.790 4.550 0.000 0.000 0.250 193 Y C 1.445 177.491 175.900 0.244 0.000 1.155 193 Y CA -0.054 58.145 58.100 0.165 0.000 1.249 193 Y CB -0.206 38.328 38.460 0.123 0.000 1.146 193 Y HN 0.092 nan 8.280 nan 0.000 0.524 194 T N -1.877 112.710 114.554 0.055 0.000 2.788 194 T HA 0.237 4.587 4.350 0.000 0.000 0.287 194 T C 1.276 176.121 174.700 0.241 0.000 1.007 194 T CA -0.411 61.781 62.100 0.154 0.000 1.005 194 T CB 1.017 69.883 68.868 -0.004 0.000 1.012 194 T HN 0.289 nan 8.240 nan 0.000 0.530 195 I N 0.314 121.037 120.570 0.254 0.000 2.163 195 I HA -0.140 4.030 4.170 0.000 0.000 0.243 195 I C 2.922 179.035 176.117 -0.008 0.000 1.085 195 I CA 1.931 63.438 61.300 0.345 0.000 1.347 195 I CB -0.449 37.763 38.000 0.353 0.000 1.044 195 I HN 0.893 nan 8.210 nan 0.000 0.408 196 E N 1.032 120.982 120.200 -0.416 0.000 2.077 196 E HA -0.258 4.092 4.350 0.000 0.000 0.193 196 E C 1.627 178.069 176.600 -0.263 0.000 0.989 196 E CA 1.560 57.582 56.400 -0.630 0.000 0.800 196 E CB 0.068 29.322 29.700 -0.744 0.000 0.746 196 E HN 0.421 nan 8.360 nan 0.000 0.452 197 D N 0.281 120.587 120.400 -0.157 0.000 2.144 197 D HA -0.150 4.490 4.640 0.000 0.000 0.200 197 D C 2.136 178.393 176.300 -0.073 0.000 0.978 197 D CA 1.584 55.523 54.000 -0.103 0.000 0.833 197 D CB -0.164 40.577 40.800 -0.098 0.000 0.961 197 D HN 0.326 nan 8.370 nan 0.000 0.470 198 V N -0.713 119.193 119.914 -0.014 0.000 2.548 198 V HA 0.010 4.130 4.120 0.000 0.000 0.249 198 V C 2.307 178.242 176.094 -0.265 0.000 1.055 198 V CA 1.421 63.689 62.300 -0.053 0.000 1.065 198 V CB -0.850 31.004 31.823 0.052 0.000 0.681 198 V HN 0.094 nan 8.190 nan 0.000 0.462 199 A N 1.521 124.097 122.820 -0.407 0.000 1.858 199 A HA -0.214 4.106 4.320 0.000 0.000 0.216 199 A C 2.106 179.458 177.584 -0.386 0.000 1.190 199 A CA 2.242 53.803 52.037 -0.793 0.000 0.617 199 A CB -1.155 17.358 19.000 -0.813 0.000 0.827 199 A HN 0.696 nan 8.150 nan 0.000 0.443 200 N N -0.115 118.453 118.700 -0.219 0.000 2.149 200 N HA -0.133 4.607 4.740 0.000 0.000 0.188 200 N C 1.732 177.204 175.510 -0.064 0.000 1.019 200 N CA 1.045 54.041 53.050 -0.090 0.000 0.857 200 N CB -0.187 38.258 38.487 -0.069 0.000 0.997 200 N HN 0.343 nan 8.380 nan 0.000 0.426 201 L N 1.705 122.874 121.223 -0.090 0.000 2.017 201 L HA -0.092 4.248 4.340 0.000 0.000 0.208 201 L C 1.940 178.785 176.870 -0.042 0.000 1.073 201 L CA 1.599 56.402 54.840 -0.060 0.000 0.745 201 L CB -0.648 41.388 42.059 -0.039 0.000 0.894 201 L HN 0.220 nan 8.230 nan 0.000 0.432 202 I N -0.941 119.598 120.570 -0.052 0.000 2.394 202 I HA -0.302 3.868 4.170 0.000 0.000 0.251 202 I C 2.471 178.653 176.117 0.108 0.000 1.136 202 I CA 0.864 62.205 61.300 0.068 0.000 1.425 202 I CB -0.403 37.560 38.000 -0.060 0.000 1.079 202 I HN 0.360 nan 8.210 nan 0.000 0.425 203 H N 1.293 120.302 119.070 -0.101 0.000 2.389 203 H HA -0.136 4.420 4.556 0.000 0.000 0.299 203 H C 2.196 177.476 175.328 -0.079 0.000 1.081 203 H CA 1.750 57.748 56.048 -0.083 0.000 1.345 203 H CB 0.021 29.714 29.762 -0.115 0.000 1.393 203 H HN 0.333 nan 8.280 nan 0.000 0.520 204 Q N 0.104 119.814 119.800 -0.152 0.000 2.016 204 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 204 Q C 2.215 178.056 176.000 -0.265 0.000 0.978 204 Q CA 1.576 57.239 55.803 -0.232 0.000 0.833 204 Q CB 0.063 28.706 28.738 -0.159 0.000 0.895 204 Q HN 0.455 nan 8.270 nan 0.000 0.427 205 K N -0.477 119.721 120.400 -0.338 0.000 2.103 205 K HA -0.094 4.226 4.320 0.000 0.000 0.204 205 K C 1.101 177.241 176.600 -0.765 0.000 1.052 205 K CA 1.170 57.071 56.287 -0.643 0.000 0.945 205 K CB 0.203 32.084 32.500 -1.032 0.000 0.722 205 K HN 0.255 nan 8.250 nan 0.000 0.443 206 Y N -0.618 119.660 120.300 -0.036 0.000 2.471 206 Y HA 0.273 4.823 4.550 0.000 0.000 0.249 206 Y C 1.028 176.928 175.900 -0.000 0.000 1.116 206 Y CA -0.107 57.985 58.100 -0.015 0.000 1.240 206 Y CB 0.876 39.337 38.460 0.001 0.000 1.251 206 Y HN 0.171 nan 8.280 nan 0.000 0.527 207 G N 1.321 110.175 108.800 0.090 0.000 2.593 207 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 207 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 207 G C -0.468 174.601 174.900 0.281 0.000 1.312 207 G CA -0.724 44.456 45.100 0.134 0.000 0.896 207 G HN 0.172 nan 8.290 nan 0.000 0.574 208 K N 0.471 121.011 120.400 0.233 0.000 2.382 208 K HA 0.431 4.751 4.320 0.000 0.000 0.275 208 K C 1.033 177.695 176.600 0.105 0.000 1.009 208 K CA 0.698 57.065 56.287 0.133 0.000 0.970 208 K CB 0.445 32.998 32.500 0.088 0.000 0.934 208 K HN 0.655 nan 8.250 nan 0.000 0.479 209 I N -0.717 119.906 120.570 0.088 0.000 3.217 209 I HA 0.374 4.544 4.170 0.000 0.000 0.308 209 I C 0.312 176.473 176.117 0.073 0.000 1.091 209 I CA -0.904 60.449 61.300 0.087 0.000 1.013 209 I CB 1.707 39.777 38.000 0.116 0.000 1.250 209 I HN 0.582 nan 8.210 nan 0.000 0.496 210 N N 1.456 120.193 118.700 0.062 0.000 2.116 210 N HA 0.301 5.041 4.740 0.000 0.000 0.230 210 N C -0.751 174.783 175.510 0.039 0.000 1.326 210 N CA -0.179 52.900 53.050 0.047 0.000 0.867 210 N CB 0.703 39.210 38.487 0.034 0.000 1.174 210 N HN 0.723 nan 8.380 nan 0.000 0.506 211 M N 1.111 120.739 119.600 0.047 0.000 2.324 211 M HA 0.412 4.892 4.480 0.000 0.000 0.288 211 M C -2.019 174.302 176.300 0.035 0.000 1.097 211 M CA -0.821 54.495 55.300 0.027 0.000 0.928 211 M CB 3.078 35.684 32.600 0.009 0.000 1.648 211 M HN -0.013 nan 8.290 nan 0.000 0.460 212 L N 3.830 125.051 121.223 -0.004 0.000 2.410 212 L HA 0.814 5.154 4.340 0.000 0.000 0.270 212 L C -1.774 175.039 176.870 -0.095 0.000 0.983 212 L CA -0.575 54.234 54.840 -0.052 0.000 0.822 212 L CB 2.231 44.240 42.059 -0.084 0.000 1.285 212 L HN 0.521 nan 8.230 nan 0.000 0.409 213 V N 4.690 124.506 119.914 -0.164 0.000 2.444 213 V HA 0.369 4.489 4.120 0.000 0.000 0.294 213 V C -0.632 175.349 176.094 -0.187 0.000 1.022 213 V CA -0.593 61.617 62.300 -0.150 0.000 0.850 213 V CB 1.323 33.054 31.823 -0.152 0.000 0.992 213 V HN 0.786 nan 8.190 nan 0.000 0.426 214 H N 3.886 122.850 119.070 -0.178 0.000 2.741 214 H HA 0.347 4.903 4.556 0.000 0.000 0.282 214 H C -0.048 175.209 175.328 -0.119 0.000 1.122 214 H CA 0.077 56.034 56.048 -0.152 0.000 1.293 214 H CB 1.436 31.133 29.762 -0.107 0.000 1.415 214 H HN 0.613 nan 8.280 nan 0.000 0.472 215 S N 6.632 122.155 115.700 -0.295 0.000 2.525 215 S HA 0.263 4.733 4.470 0.000 0.000 0.242 215 S C -0.665 173.803 174.600 -0.220 0.000 1.164 215 S CA -0.710 57.386 58.200 -0.173 0.000 1.154 215 S CB -0.933 62.181 63.200 -0.144 0.000 0.875 215 S HN 0.619 nan 8.310 nan 0.000 0.482 216 L N -0.739 120.274 121.223 -0.350 0.000 2.350 216 L HA 1.120 5.460 4.340 0.000 0.000 0.260 216 L C -0.832 175.955 176.870 -0.139 0.000 1.015 216 L CA -0.944 53.726 54.840 -0.282 0.000 0.821 216 L CB 1.630 43.464 42.059 -0.374 0.000 1.370 216 L HN 0.058 nan 8.230 nan 0.000 0.416 217 A N 1.364 124.092 122.820 -0.153 0.000 2.594 217 A HA 0.829 5.149 4.320 0.000 0.000 0.296 217 A C -1.705 175.768 177.584 -0.185 0.000 1.061 217 A CA -0.451 51.525 52.037 -0.102 0.000 0.689 217 A CB 1.596 20.578 19.000 -0.030 0.000 1.280 217 A HN 0.769 nan 8.150 nan 0.000 0.406 218 N N -0.602 117.992 118.700 -0.176 0.000 2.504 218 N HA 0.789 5.529 4.740 0.000 0.000 0.268 218 N C -1.477 173.947 175.510 -0.143 0.000 1.184 218 N CA 0.509 53.442 53.050 -0.196 0.000 0.875 218 N CB 2.304 40.611 38.487 -0.300 0.000 1.630 218 N HN 1.698 nan 8.380 nan 0.000 0.486 219 A N 1.952 124.703 122.820 -0.116 0.000 2.480 219 A HA 0.359 4.679 4.320 0.000 0.000 0.289 219 A C 0.352 177.902 177.584 -0.057 0.000 1.044 219 A CA -0.499 51.480 52.037 -0.096 0.000 0.761 219 A CB 1.014 19.935 19.000 -0.132 0.000 1.289 219 A HN 0.652 nan 8.150 nan 0.000 0.401 220 K N 0.817 121.199 120.400 -0.030 0.000 2.097 220 K HA -0.077 4.243 4.320 0.000 0.000 0.205 220 K C 0.386 176.982 176.600 -0.007 0.000 1.050 220 K CA 1.608 57.893 56.287 -0.004 0.000 0.938 220 K CB 0.174 32.681 32.500 0.011 0.000 0.718 220 K HN 0.785 nan 8.250 nan 0.000 0.442 221 E N 0.848 121.040 120.200 -0.014 0.000 2.405 221 E HA 0.004 4.354 4.350 0.000 0.000 0.214 221 E C 0.687 177.269 176.600 -0.029 0.000 1.101 221 E CA -0.202 56.193 56.400 -0.009 0.000 1.254 221 E CB 0.775 30.481 29.700 0.009 0.000 1.240 221 E HN -0.023 nan 8.360 nan 0.000 0.439 222 V N 0.769 120.651 119.914 -0.054 0.000 2.720 222 V HA -0.275 3.845 4.120 0.000 0.000 0.256 222 V C 1.725 177.785 176.094 -0.055 0.000 1.082 222 V CA 1.902 64.148 62.300 -0.090 0.000 1.101 222 V CB -0.079 31.673 31.823 -0.119 0.000 0.693 222 V HN 0.409 nan 8.190 nan 0.000 0.479 223 Q N -0.459 119.325 119.800 -0.027 0.000 2.378 223 Q HA 0.028 4.368 4.340 0.000 0.000 0.205 223 Q C 0.556 176.556 176.000 0.000 0.000 0.954 223 Q CA 0.573 56.371 55.803 -0.009 0.000 0.901 223 Q CB 0.192 28.929 28.738 -0.002 0.000 0.981 223 Q HN 0.573 nan 8.270 nan 0.000 0.483 224 K N 1.982 122.382 120.400 -0.000 0.000 2.118 224 K HA 0.112 4.433 4.320 0.000 0.000 0.267 224 K C -0.673 175.935 176.600 0.015 0.000 0.991 224 K CA -0.645 55.648 56.287 0.010 0.000 0.916 224 K CB 0.876 33.384 32.500 0.013 0.000 1.041 224 K HN 0.005 nan 8.250 nan 0.000 0.455 225 D N 1.069 121.483 120.400 0.023 0.000 2.329 225 D HA -0.000 4.640 4.640 0.000 0.000 0.246 225 D C 1.172 177.496 176.300 0.039 0.000 1.111 225 D CA -0.528 53.492 54.000 0.033 0.000 0.941 225 D CB 0.679 41.500 40.800 0.035 0.000 1.169 225 D HN 0.325 nan 8.370 nan 0.000 0.441 226 L N 0.140 121.396 121.223 0.054 0.000 2.011 226 L HA -0.254 4.086 4.340 0.000 0.000 0.225 226 L C 2.378 179.273 176.870 0.043 0.000 1.084 226 L CA 1.504 56.387 54.840 0.071 0.000 0.791 226 L CB -0.383 41.727 42.059 0.084 0.000 0.898 226 L HN 0.578 nan 8.230 nan 0.000 0.440 227 L N -0.353 120.887 121.223 0.027 0.000 2.081 227 L HA -0.287 4.053 4.340 0.000 0.000 0.212 227 L C 1.348 178.221 176.870 0.005 0.000 1.080 227 L CA 1.970 56.816 54.840 0.009 0.000 0.754 227 L CB -0.328 41.736 42.059 0.009 0.000 0.893 227 L HN 0.464 nan 8.230 nan 0.000 0.433 228 N N -1.611 117.097 118.700 0.014 0.000 2.268 228 N HA 0.017 4.757 4.740 0.000 0.000 0.204 228 N C -0.270 175.251 175.510 0.017 0.000 1.124 228 N CA -0.073 52.984 53.050 0.011 0.000 0.838 228 N CB 0.445 38.940 38.487 0.012 0.000 0.994 228 N HN 0.097 nan 8.380 nan 0.000 0.489 229 T N 0.424 114.994 114.554 0.027 0.000 2.856 229 T HA 0.245 4.595 4.350 0.000 0.000 0.292 229 T C 0.598 175.317 174.700 0.031 0.000 0.980 229 T CA -0.645 61.483 62.100 0.047 0.000 1.091 229 T CB 0.995 69.923 68.868 0.101 0.000 0.936 229 T HN 0.183 nan 8.240 nan 0.000 0.503 230 S N 2.913 118.634 115.700 0.035 0.000 2.632 230 S HA 0.303 4.773 4.470 0.000 0.000 0.267 230 S C 1.385 176.007 174.600 0.036 0.000 1.276 230 S CA -0.927 57.285 58.200 0.020 0.000 0.998 230 S CB 1.092 64.304 63.200 0.020 0.000 0.953 230 S HN 0.772 nan 8.310 nan 0.000 0.547 231 R N 1.078 121.582 120.500 0.006 0.000 2.091 231 R HA -0.154 4.186 4.340 0.000 0.000 0.238 231 R C 2.304 178.650 176.300 0.077 0.000 1.136 231 R CA 1.889 57.998 56.100 0.014 0.000 0.959 231 R CB -0.417 29.875 30.300 -0.012 0.000 0.856 231 R HN 0.856 nan 8.270 nan 0.000 0.437 232 K N -0.614 119.817 120.400 0.052 0.000 2.026 232 K HA -0.115 4.205 4.320 0.000 0.000 0.208 232 K C 1.961 178.598 176.600 0.062 0.000 1.048 232 K CA 1.804 58.121 56.287 0.050 0.000 0.929 232 K CB -0.434 32.084 32.500 0.031 0.000 0.713 232 K HN 0.340 nan 8.250 nan 0.000 0.439 233 G N -0.043 108.797 108.800 0.066 0.000 2.422 233 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 233 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 233 G C 1.404 176.354 174.900 0.085 0.000 1.146 233 G CA 0.898 46.033 45.100 0.058 0.000 0.769 233 G HN 0.464 nan 8.290 nan 0.000 0.547 234 Y N 1.053 121.344 120.300 -0.016 0.000 2.114 234 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 234 Y C 2.613 178.506 175.900 -0.013 0.000 1.143 234 Y CA 1.455 59.546 58.100 -0.015 0.000 1.135 234 Y CB -0.206 38.249 38.460 -0.009 0.000 0.980 234 Y HN 0.079 nan 8.280 nan 0.000 0.499 235 L N 0.095 121.441 121.223 0.205 0.000 2.265 235 L HA -0.190 4.150 4.340 0.000 0.000 0.215 235 L C 1.968 178.837 176.870 -0.002 0.000 1.117 235 L CA 1.722 56.616 54.840 0.090 0.000 0.782 235 L CB -0.584 41.535 42.059 0.100 0.000 0.914 235 L HN 0.336 nan 8.230 nan 0.000 0.441 236 D N 0.099 120.497 120.400 -0.003 0.000 2.149 236 D HA -0.144 4.496 4.640 0.000 0.000 0.201 236 D C 2.212 178.471 176.300 -0.067 0.000 0.972 236 D CA 1.134 55.116 54.000 -0.030 0.000 0.835 236 D CB 0.223 41.014 40.800 -0.015 0.000 0.966 236 D HN 0.220 nan 8.370 nan 0.000 0.476 237 A N -0.122 122.639 122.820 -0.098 0.000 1.902 237 A HA -0.064 4.256 4.320 0.000 0.000 0.217 237 A C 2.136 179.638 177.584 -0.137 0.000 1.181 237 A CA 1.022 52.976 52.037 -0.138 0.000 0.623 237 A CB -0.766 18.120 19.000 -0.190 0.000 0.818 237 A HN 0.327 nan 8.150 nan 0.000 0.443 238 L N -0.707 120.415 121.223 -0.167 0.000 2.156 238 L HA -0.069 4.271 4.340 0.000 0.000 0.208 238 L C 2.821 179.682 176.870 -0.015 0.000 1.095 238 L CA 1.690 56.462 54.840 -0.112 0.000 0.770 238 L CB -0.424 41.548 42.059 -0.145 0.000 0.914 238 L HN 0.428 nan 8.230 nan 0.000 0.439 239 S N -0.679 115.011 115.700 -0.017 0.000 2.356 239 S HA -0.199 4.271 4.470 0.000 0.000 0.223 239 S C 2.115 176.738 174.600 0.039 0.000 1.032 239 S CA 1.492 59.706 58.200 0.024 0.000 1.005 239 S CB 0.030 63.214 63.200 -0.026 0.000 0.867 239 S HN 0.226 nan 8.310 nan 0.000 0.449 240 K N 1.049 121.431 120.400 -0.031 0.000 2.044 240 K HA 0.237 4.557 4.320 0.000 0.000 0.204 240 K C 2.399 178.987 176.600 -0.020 0.000 1.049 240 K CA 1.503 57.748 56.287 -0.068 0.000 0.945 240 K CB -0.482 31.931 32.500 -0.145 0.000 0.724 240 K HN 0.271 nan 8.250 nan 0.000 0.440 241 S N -0.305 115.383 115.700 -0.020 0.000 2.446 241 S HA 0.062 4.532 4.470 0.000 0.000 0.225 241 S C 1.613 176.237 174.600 0.040 0.000 1.016 241 S CA 0.817 59.032 58.200 0.024 0.000 0.943 241 S CB 0.179 63.365 63.200 -0.023 0.000 0.786 241 S HN 0.128 nan 8.310 nan 0.000 0.508 242 S N -0.344 115.366 115.700 0.017 0.000 2.979 242 S HA 0.210 4.680 4.470 0.000 0.000 0.243 242 S C 1.413 176.012 174.600 -0.003 0.000 1.036 242 S CA -0.276 57.913 58.200 -0.017 0.000 0.846 242 S CB -0.569 62.627 63.200 -0.007 0.000 0.806 242 S HN 0.488 nan 8.310 nan 0.000 0.568 243 Y N 3.838 124.127 120.300 -0.018 0.000 2.256 243 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 243 Y C 2.517 178.445 175.900 0.046 0.000 1.155 243 Y CA 1.501 59.607 58.100 0.010 0.000 1.203 243 Y CB -0.524 37.947 38.460 0.017 0.000 0.980 243 Y HN 0.380 nan 8.280 nan 0.000 0.530 244 S N -0.442 115.301 115.700 0.071 0.000 2.419 244 S HA -0.234 4.236 4.470 0.000 0.000 0.235 244 S C 1.905 176.546 174.600 0.067 0.000 1.019 244 S CA 1.382 59.650 58.200 0.114 0.000 0.982 244 S CB -0.951 62.379 63.200 0.216 0.000 0.789 244 S HN 0.474 nan 8.310 nan 0.000 0.490 245 L N 1.460 122.618 121.223 -0.108 0.000 2.072 245 L HA 0.266 4.606 4.340 0.000 0.000 0.205 245 L C 2.167 178.925 176.870 -0.186 0.000 1.079 245 L CA 1.321 56.026 54.840 -0.224 0.000 0.752 245 L CB -0.569 41.191 42.059 -0.498 0.000 0.906 245 L HN 0.306 nan 8.230 nan 0.000 0.436 246 I N -1.200 119.190 120.570 -0.300 0.000 2.226 246 I HA -0.280 3.890 4.170 0.000 0.000 0.245 246 I C 2.633 178.560 176.117 -0.316 0.000 1.100 246 I CA 1.436 62.541 61.300 -0.326 0.000 1.374 246 I CB -0.493 37.237 38.000 -0.449 0.000 1.057 246 I HN 0.315 nan 8.210 nan 0.000 0.413 247 S N 0.954 116.403 115.700 -0.418 0.000 2.355 247 S HA -0.118 4.352 4.470 0.000 0.000 0.222 247 S C 2.090 176.801 174.600 0.184 0.000 1.031 247 S CA 1.187 59.336 58.200 -0.084 0.000 0.993 247 S CB -0.302 62.937 63.200 0.065 0.000 0.859 247 S HN 0.288 nan 8.310 nan 0.000 0.453 248 L N 0.815 122.144 121.223 0.177 0.000 2.013 248 L HA -0.234 4.106 4.340 0.000 0.000 0.212 248 L C 2.777 179.771 176.870 0.206 0.000 1.073 248 L CA 1.540 56.518 54.840 0.231 0.000 0.753 248 L CB -0.787 41.306 42.059 0.057 0.000 0.890 248 L HN 0.475 nan 8.230 nan 0.000 0.432 249 C N -0.539 118.792 119.300 0.051 0.000 2.413 249 C HA -0.211 4.249 4.460 0.000 0.000 0.276 249 C C 2.875 177.852 174.990 -0.023 0.000 1.236 249 C CA 1.052 60.073 59.018 0.005 0.000 1.735 249 C CB -0.771 26.938 27.740 -0.051 0.000 2.031 249 C HN 0.471 nan 8.230 nan 0.000 0.474 250 K N -0.696 119.660 120.400 -0.073 0.000 2.103 250 K HA -0.196 4.124 4.320 0.000 0.000 0.207 250 K C 1.683 178.120 176.600 -0.272 0.000 1.048 250 K CA 1.928 58.087 56.287 -0.213 0.000 0.930 250 K CB -0.229 32.083 32.500 -0.314 0.000 0.716 250 K HN 0.608 nan 8.250 nan 0.000 0.444 251 Y N -1.184 119.161 120.300 0.075 0.000 2.389 251 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 251 Y C 1.687 177.575 175.900 -0.020 0.000 1.117 251 Y CA 0.593 58.719 58.100 0.045 0.000 1.195 251 Y CB -0.020 38.501 38.460 0.102 0.000 1.076 251 Y HN -0.034 nan 8.280 nan 0.000 0.548 252 F N -1.860 118.123 119.950 0.056 0.000 2.558 252 F HA -0.078 4.449 4.527 0.000 0.000 0.298 252 F C 2.249 177.980 175.800 -0.115 0.000 1.119 252 F CA 0.346 58.331 58.000 -0.025 0.000 1.451 252 F CB -0.181 38.822 39.000 0.006 0.000 1.091 252 F HN -0.164 nan 8.300 nan 0.000 0.563 253 V N 0.663 120.553 119.914 -0.039 0.000 2.594 253 V HA -0.322 3.798 4.120 0.000 0.000 0.253 253 V C 1.506 177.442 176.094 -0.262 0.000 1.069 253 V CA 2.324 64.461 62.300 -0.272 0.000 1.082 253 V CB -0.526 30.920 31.823 -0.627 0.000 0.680 253 V HN 0.387 nan 8.190 nan 0.000 0.469 254 N N 0.226 118.808 118.700 -0.198 0.000 2.396 254 N HA 0.007 4.747 4.740 0.000 0.000 0.180 254 N C 1.406 176.778 175.510 -0.230 0.000 1.028 254 N CA 1.491 54.438 53.050 -0.171 0.000 0.893 254 N CB -0.099 38.301 38.487 -0.145 0.000 0.967 254 N HN 0.733 nan 8.380 nan 0.000 0.440 255 I N -2.720 117.697 120.570 -0.254 0.000 3.914 255 I HA 0.306 4.476 4.170 0.000 0.000 0.333 255 I C -0.409 175.646 176.117 -0.102 0.000 1.449 255 I CA -0.149 60.967 61.300 -0.307 0.000 1.135 255 I CB 0.087 37.850 38.000 -0.394 0.000 1.073 255 I HN -0.104 nan 8.210 nan 0.000 0.401 256 M N 1.656 121.223 119.600 -0.055 0.000 2.436 256 M HA 0.471 4.951 4.480 0.000 0.000 0.331 256 M C -0.267 176.041 176.300 0.014 0.000 1.135 256 M CA -0.485 54.819 55.300 0.007 0.000 0.987 256 M CB 2.257 34.871 32.600 0.022 0.000 1.687 256 M HN 0.031 nan 8.290 nan 0.000 0.445 257 K N 1.894 122.314 120.400 0.033 0.000 2.180 257 K HA 0.364 4.684 4.320 0.000 0.000 0.251 257 K C -2.465 174.163 176.600 0.046 0.000 1.014 257 K CA -1.428 54.883 56.287 0.040 0.000 0.913 257 K CB -0.182 32.341 32.500 0.039 0.000 1.008 257 K HN 0.259 nan 8.250 nan 0.000 0.490 258 P HA -0.010 nan 4.420 nan 0.000 0.272 258 P C -0.892 176.434 177.300 0.042 0.000 1.230 258 P CA 0.111 63.245 63.100 0.057 0.000 0.788 258 P CB 0.499 32.227 31.700 0.047 0.000 0.949 259 Q N -2.138 117.686 119.800 0.041 0.000 2.489 259 Q HA -0.157 4.184 4.340 0.000 0.000 0.259 259 Q C -0.204 175.812 176.000 0.027 0.000 0.934 259 Q CA 0.442 56.263 55.803 0.030 0.000 1.131 259 Q CB -2.172 26.579 28.738 0.022 0.000 1.472 259 Q HN 0.409 nan 8.270 nan 0.000 0.560 260 S N -0.358 115.362 115.700 0.032 0.000 2.624 260 S HA 0.516 4.986 4.470 0.000 0.000 0.263 260 S C 0.034 174.646 174.600 0.020 0.000 1.287 260 S CA -0.369 57.847 58.200 0.027 0.000 0.990 260 S CB 1.815 65.034 63.200 0.032 0.000 0.950 260 S HN 0.292 nan 8.310 nan 0.000 0.561 261 S N 0.322 116.030 115.700 0.013 0.000 2.536 261 S HA 0.708 5.178 4.470 0.000 0.000 0.287 261 S C -1.261 173.336 174.600 -0.005 0.000 1.101 261 S CA -0.707 57.495 58.200 0.004 0.000 0.950 261 S CB 0.325 63.524 63.200 -0.001 0.000 1.056 261 S HN 0.535 nan 8.310 nan 0.000 0.481 262 I N 5.113 125.676 120.570 -0.012 0.000 2.545 262 I HA 0.605 4.775 4.170 0.000 0.000 0.292 262 I C -0.550 175.550 176.117 -0.029 0.000 1.040 262 I CA -0.943 60.342 61.300 -0.025 0.000 1.068 262 I CB 1.890 39.873 38.000 -0.028 0.000 1.251 262 I HN 0.687 nan 8.210 nan 0.000 0.424 263 I N 2.125 122.674 120.570 -0.035 0.000 3.074 263 I HA 0.853 5.023 4.170 0.000 0.000 0.310 263 I C -0.471 175.632 176.117 -0.022 0.000 1.153 263 I CA -0.407 60.872 61.300 -0.035 0.000 0.993 263 I CB 2.427 40.403 38.000 -0.040 0.000 1.237 263 I HN 0.615 nan 8.210 nan 0.000 0.443 264 S N 3.403 119.089 115.700 -0.023 0.000 2.685 264 S HA 0.738 5.208 4.470 0.000 0.000 0.282 264 S C -1.355 173.243 174.600 -0.003 0.000 1.159 264 S CA -0.899 57.310 58.200 0.016 0.000 0.833 264 S CB 1.896 65.060 63.200 -0.060 0.000 1.151 264 S HN 0.619 nan 8.310 nan 0.000 0.485 265 L N 1.520 122.764 121.223 0.036 0.000 2.333 265 L HA 0.714 5.055 4.340 0.000 0.000 0.280 265 L C 0.294 177.188 176.870 0.040 0.000 1.004 265 L CA -0.043 54.796 54.840 -0.001 0.000 0.820 265 L CB 1.310 43.363 42.059 -0.010 0.000 1.247 265 L HN 1.069 nan 8.230 nan 0.000 0.416 266 T N 2.309 116.884 114.554 0.034 0.000 2.858 266 T HA 0.648 4.999 4.350 0.000 0.000 0.285 266 T C -1.645 173.150 174.700 0.158 0.000 1.052 266 T CA -0.246 61.905 62.100 0.085 0.000 1.009 266 T CB 1.734 70.629 68.868 0.046 0.000 1.241 266 T HN 0.369 nan 8.240 nan 0.000 0.542 267 Y N -0.054 120.242 120.300 -0.008 0.000 2.553 267 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 267 Y C 0.743 176.619 175.900 -0.040 0.000 1.019 267 Y CA -1.048 57.017 58.100 -0.058 0.000 1.032 267 Y CB 1.556 39.910 38.460 -0.177 0.000 1.284 267 Y HN 0.896 nan 8.280 nan 0.000 0.466 268 H N 3.267 121.823 119.070 -0.855 0.000 2.518 268 H HA 0.002 4.558 4.556 0.000 0.000 0.289 268 H C 1.728 176.712 175.328 -0.574 0.000 1.051 268 H CA 1.641 57.307 56.048 -0.638 0.000 1.280 268 H CB 0.028 29.433 29.762 -0.596 0.000 1.380 268 H HN 0.724 nan 8.280 nan 0.000 0.566 269 A N -0.273 122.077 122.820 -0.784 0.000 2.186 269 A HA -0.188 4.132 4.320 0.000 0.000 0.219 269 A C 2.522 179.992 177.584 -0.189 0.000 1.159 269 A CA 1.597 53.389 52.037 -0.408 0.000 0.680 269 A CB -0.739 18.037 19.000 -0.372 0.000 0.787 269 A HN 0.630 nan 8.150 nan 0.000 0.467 270 S N -1.425 114.173 115.700 -0.170 0.000 2.414 270 S HA -0.104 4.366 4.470 0.000 0.000 0.227 270 S C 1.772 176.290 174.600 -0.136 0.000 1.022 270 S CA 1.045 59.200 58.200 -0.075 0.000 0.958 270 S CB -0.141 63.042 63.200 -0.027 0.000 0.797 270 S HN 0.558 nan 8.310 nan 0.000 0.493 271 Q N 0.637 120.269 119.800 -0.279 0.000 2.324 271 Q HA 0.365 4.705 4.340 0.000 0.000 0.207 271 Q C -0.011 175.793 176.000 -0.328 0.000 0.928 271 Q CA 0.840 56.472 55.803 -0.286 0.000 0.890 271 Q CB 0.156 28.713 28.738 -0.302 0.000 1.001 271 Q HN 0.416 nan 8.270 nan 0.000 0.517 272 K N 0.770 120.872 120.400 -0.497 0.000 2.375 272 K HA 0.339 4.659 4.320 0.000 0.000 0.249 272 K C -0.668 175.797 176.600 -0.225 0.000 0.942 272 K CA -0.796 55.293 56.287 -0.330 0.000 0.806 272 K CB 2.855 35.135 32.500 -0.366 0.000 1.227 272 K HN -0.031 nan 8.250 nan 0.000 0.430 273 V N 1.543 121.391 119.914 -0.110 0.000 2.508 273 V HA 0.330 4.450 4.120 0.000 0.000 0.281 273 V C -0.252 175.830 176.094 -0.021 0.000 1.041 273 V CA -0.403 61.869 62.300 -0.046 0.000 1.016 273 V CB 0.937 32.755 31.823 -0.009 0.000 0.984 273 V HN 0.462 nan 8.190 nan 0.000 0.478 274 V N 6.261 126.187 119.914 0.020 0.000 2.409 274 V HA 0.720 4.840 4.120 0.000 0.000 0.290 274 V C -2.537 173.630 176.094 0.122 0.000 1.017 274 V CA -1.881 60.458 62.300 0.066 0.000 0.841 274 V CB 1.217 33.091 31.823 0.085 0.000 1.003 274 V HN 0.938 nan 8.190 nan 0.000 0.426 275 P HA 0.562 nan 4.420 nan 0.000 0.271 275 P C 0.966 178.338 177.300 0.120 0.000 1.216 275 P CA 1.325 64.483 63.100 0.096 0.000 0.776 275 P CB 1.264 33.002 31.700 0.064 0.000 0.881 276 G N 1.442 110.314 108.800 0.120 0.000 2.259 276 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 276 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 276 G C -0.059 174.933 174.900 0.153 0.000 1.001 276 G CA -0.462 44.707 45.100 0.115 0.000 0.627 276 G HN 0.515 nan 8.290 nan 0.000 0.501 277 Y N 3.393 123.728 120.300 0.058 0.000 2.736 277 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 277 Y C 1.150 177.081 175.900 0.052 0.000 1.301 277 Y CA 0.078 58.216 58.100 0.063 0.000 1.676 277 Y CB -0.235 38.302 38.460 0.128 0.000 1.725 277 Y HN 0.383 nan 8.280 nan 0.000 0.466 278 G N 0.200 108.958 108.800 -0.070 0.000 2.736 278 G HA2 0.436 4.396 3.960 0.000 0.000 0.229 278 G HA3 0.436 4.396 3.960 0.000 0.000 0.229 278 G C 0.775 175.604 174.900 -0.119 0.000 1.380 278 G CA -0.468 44.598 45.100 -0.056 0.000 1.040 278 G HN 0.888 nan 8.290 nan 0.000 0.568 279 G N -2.040 106.736 108.800 -0.041 0.000 2.166 279 G HA2 0.230 4.190 3.960 0.000 0.000 0.260 279 G HA3 0.230 4.190 3.960 0.000 0.000 0.260 279 G C 1.461 176.337 174.900 -0.040 0.000 0.986 279 G CA 1.226 46.305 45.100 -0.035 0.000 0.683 279 G HN 2.509 nan 8.290 nan 0.000 0.527 280 G N -1.726 107.064 108.800 -0.016 0.000 2.136 280 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 280 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 280 G C 1.147 175.939 174.900 -0.179 0.000 0.989 280 G CA 1.123 46.174 45.100 -0.083 0.000 0.682 280 G HN 0.609 nan 8.290 nan 0.000 0.522 281 M N 1.377 120.856 119.600 -0.202 0.000 2.175 281 M HA -0.038 4.442 4.480 0.000 0.000 0.264 281 M C 2.865 179.177 176.300 0.020 0.000 1.063 281 M CA 2.281 57.425 55.300 -0.259 0.000 1.119 281 M CB -1.191 30.961 32.600 -0.746 0.000 1.377 281 M HN 0.718 nan 8.290 nan 0.000 0.415 282 S N -0.504 115.292 115.700 0.159 0.000 2.382 282 S HA -0.093 4.377 4.470 0.000 0.000 0.228 282 S C 2.027 176.709 174.600 0.137 0.000 1.027 282 S CA 1.601 59.999 58.200 0.331 0.000 0.991 282 S CB -0.636 62.742 63.200 0.297 0.000 0.823 282 S HN 0.410 nan 8.310 nan 0.000 0.469 283 S N 2.833 118.565 115.700 0.052 0.000 2.356 283 S HA 0.087 4.557 4.470 0.000 0.000 0.223 283 S C 2.404 176.974 174.600 -0.050 0.000 1.032 283 S CA 1.016 59.214 58.200 -0.004 0.000 1.005 283 S CB -0.995 62.148 63.200 -0.095 0.000 0.867 283 S HN 0.787 nan 8.310 nan 0.000 0.449 284 A N 2.185 124.947 122.820 -0.097 0.000 1.908 284 A HA -0.170 4.150 4.320 0.000 0.000 0.218 284 A C 2.078 179.662 177.584 -0.001 0.000 1.181 284 A CA 1.444 53.436 52.037 -0.075 0.000 0.627 284 A CB -0.380 18.568 19.000 -0.087 0.000 0.818 284 A HN 0.241 nan 8.150 nan 0.000 0.445 285 K N -0.202 120.236 120.400 0.063 0.000 2.103 285 K HA 0.063 4.383 4.320 0.000 0.000 0.204 285 K C 2.252 178.875 176.600 0.038 0.000 1.052 285 K CA 1.257 57.592 56.287 0.080 0.000 0.945 285 K CB -0.913 31.684 32.500 0.163 0.000 0.722 285 K HN 0.451 nan 8.250 nan 0.000 0.443 286 A N 1.583 124.424 122.820 0.034 0.000 1.902 286 A HA -0.087 4.233 4.320 0.000 0.000 0.217 286 A C 2.431 180.021 177.584 0.010 0.000 1.181 286 A CA 2.111 54.157 52.037 0.016 0.000 0.623 286 A CB -0.647 18.365 19.000 0.020 0.000 0.818 286 A HN 0.281 nan 8.150 nan 0.000 0.443 287 A N -0.356 122.468 122.820 0.008 0.000 1.858 287 A HA -0.077 4.243 4.320 0.000 0.000 0.216 287 A C 2.189 179.770 177.584 -0.005 0.000 1.190 287 A CA 1.709 53.750 52.037 0.006 0.000 0.617 287 A CB -0.777 18.223 19.000 0.001 0.000 0.827 287 A HN 0.741 nan 8.150 nan 0.000 0.443 288 L N -0.130 121.082 121.223 -0.019 0.000 2.043 288 L HA -0.224 4.116 4.340 0.000 0.000 0.212 288 L C 2.298 179.146 176.870 -0.037 0.000 1.075 288 L CA 2.515 57.327 54.840 -0.047 0.000 0.752 288 L CB -0.406 41.618 42.059 -0.057 0.000 0.891 288 L HN 0.535 nan 8.230 nan 0.000 0.432 289 E N -1.399 118.790 120.200 -0.018 0.000 2.106 289 E HA -0.203 4.147 4.350 0.000 0.000 0.192 289 E C 2.252 178.846 176.600 -0.011 0.000 0.984 289 E CA 1.186 57.578 56.400 -0.014 0.000 0.806 289 E CB -0.080 29.616 29.700 -0.006 0.000 0.750 289 E HN 0.534 nan 8.360 nan 0.000 0.458 290 S N 0.552 116.249 115.700 -0.005 0.000 2.387 290 S HA -0.130 4.340 4.470 0.000 0.000 0.226 290 S C 1.405 176.008 174.600 0.005 0.000 1.026 290 S CA 1.077 59.277 58.200 -0.000 0.000 0.972 290 S CB -0.059 63.145 63.200 0.006 0.000 0.814 290 S HN 0.147 nan 8.310 nan 0.000 0.477 291 D N 0.810 121.212 120.400 0.002 0.000 2.219 291 D HA -0.016 4.624 4.640 0.000 0.000 0.205 291 D C 1.909 178.211 176.300 0.003 0.000 0.970 291 D CA 1.043 55.048 54.000 0.009 0.000 0.851 291 D CB -0.697 40.098 40.800 -0.008 0.000 0.943 291 D HN 0.382 nan 8.370 nan 0.000 0.488 292 T N 0.676 115.221 114.554 -0.015 0.000 2.746 292 T HA -0.105 4.245 4.350 0.000 0.000 0.267 292 T C 2.001 176.705 174.700 0.006 0.000 1.039 292 T CA 0.857 62.947 62.100 -0.016 0.000 1.142 292 T CB 0.092 68.944 68.868 -0.027 0.000 0.866 292 T HN 0.161 nan 8.240 nan 0.000 0.444 293 R N 0.309 120.812 120.500 0.006 0.000 2.070 293 R HA -0.044 4.296 4.340 0.000 0.000 0.233 293 R C 2.553 178.870 176.300 0.028 0.000 1.137 293 R CA 1.178 57.285 56.100 0.010 0.000 0.945 293 R CB -0.789 29.508 30.300 -0.005 0.000 0.845 293 R HN 0.242 nan 8.270 nan 0.000 0.430 294 V N 1.705 121.639 119.914 0.034 0.000 2.295 294 V HA -0.236 3.884 4.120 0.000 0.000 0.246 294 V C 2.341 178.514 176.094 0.131 0.000 1.049 294 V CA 1.705 64.041 62.300 0.060 0.000 1.024 294 V CB -0.493 31.387 31.823 0.094 0.000 0.648 294 V HN 0.282 nan 8.190 nan 0.000 0.447 295 L N 0.223 121.525 121.223 0.131 0.000 2.131 295 L HA -0.127 4.213 4.340 0.000 0.000 0.210 295 L C 2.688 179.625 176.870 0.113 0.000 1.092 295 L CA 1.339 56.269 54.840 0.151 0.000 0.759 295 L CB -0.770 41.331 42.059 0.071 0.000 0.903 295 L HN 0.356 nan 8.230 nan 0.000 0.435 296 A N -0.688 122.178 122.820 0.076 0.000 1.972 296 A HA -0.269 4.051 4.320 0.000 0.000 0.219 296 A C 2.155 179.782 177.584 0.072 0.000 1.169 296 A CA 1.520 53.593 52.037 0.060 0.000 0.635 296 A CB -0.681 18.345 19.000 0.043 0.000 0.810 296 A HN 0.506 nan 8.150 nan 0.000 0.446 297 Y N -0.067 120.188 120.300 -0.076 0.000 2.153 297 Y HA -0.162 4.388 4.550 0.000 0.000 0.289 297 Y C 2.518 178.347 175.900 -0.118 0.000 1.127 297 Y CA 1.990 60.004 58.100 -0.143 0.000 1.131 297 Y CB -0.496 37.802 38.460 -0.269 0.000 0.995 297 Y HN 0.447 nan 8.280 nan 0.000 0.505 298 H N 0.265 119.288 119.070 -0.079 0.000 2.321 298 H HA -0.116 4.440 4.556 0.000 0.000 0.300 298 H C 2.394 177.693 175.328 -0.048 0.000 1.087 298 H CA 2.012 57.972 56.048 -0.147 0.000 1.319 298 H CB -0.525 29.262 29.762 0.042 0.000 1.379 298 H HN 0.383 nan 8.280 nan 0.000 0.501 299 L N -0.324 121.001 121.223 0.171 0.000 2.156 299 L HA -0.033 4.307 4.340 0.000 0.000 0.208 299 L C 2.727 179.675 176.870 0.129 0.000 1.095 299 L CA 0.936 55.910 54.840 0.223 0.000 0.770 299 L CB -0.530 41.610 42.059 0.135 0.000 0.914 299 L HN 0.275 nan 8.230 nan 0.000 0.439 300 G N -0.550 108.261 108.800 0.019 0.000 2.408 300 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 300 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 300 G C 1.759 176.612 174.900 -0.078 0.000 1.156 300 G CA 0.018 45.108 45.100 -0.016 0.000 0.793 300 G HN 0.100 nan 8.290 nan 0.000 0.535 301 R N 0.569 120.958 120.500 -0.185 0.000 2.093 301 R HA 0.068 4.408 4.340 0.000 0.000 0.224 301 R C 2.071 178.241 176.300 -0.217 0.000 1.101 301 R CA 1.095 57.056 56.100 -0.232 0.000 0.979 301 R CB -0.802 29.244 30.300 -0.422 0.000 0.877 301 R HN 0.510 nan 8.270 nan 0.000 0.441 302 N N -1.058 117.483 118.700 -0.265 0.000 2.387 302 N HA -0.024 4.716 4.740 0.000 0.000 0.176 302 N C 0.621 175.743 175.510 -0.646 0.000 1.022 302 N CA 0.562 53.315 53.050 -0.495 0.000 0.883 302 N CB 0.200 38.263 38.487 -0.707 0.000 1.019 302 N HN 0.185 nan 8.380 nan 0.000 0.435 303 Y N -0.123 120.154 120.300 -0.038 0.000 2.500 303 Y HA 0.268 4.818 4.550 0.000 0.000 0.246 303 Y C 0.169 176.056 175.900 -0.021 0.000 1.146 303 Y CA -0.610 57.475 58.100 -0.024 0.000 1.230 303 Y CB 0.169 38.620 38.460 -0.016 0.000 1.214 303 Y HN -0.086 nan 8.280 nan 0.000 0.526 304 N N 1.292 120.032 118.700 0.067 0.000 2.740 304 N HA -0.214 4.526 4.740 0.000 0.000 0.248 304 N C -1.058 174.492 175.510 0.066 0.000 1.062 304 N CA 0.430 53.505 53.050 0.040 0.000 0.704 304 N CB -1.308 37.192 38.487 0.022 0.000 0.968 304 N HN 0.438 nan 8.380 nan 0.000 0.547 305 I N 0.262 120.886 120.570 0.091 0.000 2.603 305 I HA 0.425 4.595 4.170 0.000 0.000 0.300 305 I C 0.682 176.826 176.117 0.046 0.000 1.017 305 I CA -0.894 60.448 61.300 0.070 0.000 1.098 305 I CB 1.771 39.817 38.000 0.078 0.000 1.279 305 I HN 0.019 nan 8.210 nan 0.000 0.437 306 R N 4.749 125.266 120.500 0.028 0.000 2.668 306 R HA 0.767 5.107 4.340 0.000 0.000 0.279 306 R C -1.058 175.247 176.300 0.009 0.000 0.976 306 R CA -0.882 55.228 56.100 0.018 0.000 0.978 306 R CB 2.636 32.942 30.300 0.010 0.000 1.133 306 R HN 0.524 nan 8.270 nan 0.000 0.484 307 I N 1.363 121.936 120.570 0.005 0.000 2.610 307 I HA 0.352 4.522 4.170 0.000 0.000 0.289 307 I C -1.589 174.522 176.117 -0.011 0.000 1.163 307 I CA -0.513 60.783 61.300 -0.007 0.000 1.044 307 I CB 1.705 39.700 38.000 -0.007 0.000 1.251 307 I HN 0.640 nan 8.210 nan 0.000 0.424 308 N N 3.528 122.216 118.700 -0.020 0.000 2.571 308 N HA 0.474 5.214 4.740 0.000 0.000 0.273 308 N C -1.475 174.015 175.510 -0.033 0.000 1.340 308 N CA -0.530 52.506 53.050 -0.023 0.000 0.789 308 N CB 2.461 40.935 38.487 -0.022 0.000 1.514 308 N HN 0.464 nan 8.380 nan 0.000 0.499 309 T N 0.435 114.969 114.554 -0.033 0.000 2.886 309 T HA 0.590 4.940 4.350 0.000 0.000 0.292 309 T C -0.815 173.860 174.700 -0.042 0.000 1.012 309 T CA -0.512 61.566 62.100 -0.038 0.000 0.982 309 T CB 0.522 69.369 68.868 -0.035 0.000 1.018 309 T HN 0.273 nan 8.240 nan 0.000 0.451 310 I N 3.615 124.151 120.570 -0.056 0.000 2.331 310 I HA 0.323 4.493 4.170 0.000 0.000 0.292 310 I C 0.479 176.552 176.117 -0.073 0.000 0.998 310 I CA -0.506 60.748 61.300 -0.077 0.000 1.267 310 I CB 1.759 39.688 38.000 -0.118 0.000 1.386 310 I HN 0.489 nan 8.210 nan 0.000 0.476 311 S N 6.065 121.730 115.700 -0.058 0.000 2.464 311 S HA 0.597 5.067 4.470 0.000 0.000 0.313 311 S C 0.070 174.645 174.600 -0.041 0.000 1.078 311 S CA -0.616 57.567 58.200 -0.029 0.000 1.096 311 S CB 0.090 63.272 63.200 -0.029 0.000 1.032 311 S HN 0.656 nan 8.310 nan 0.000 0.498 312 A N 3.894 126.687 122.820 -0.045 0.000 2.271 312 A HA 0.791 5.111 4.320 0.000 0.000 0.288 312 A C 0.920 178.583 177.584 0.131 0.000 1.094 312 A CA -0.210 51.788 52.037 -0.064 0.000 0.828 312 A CB 0.116 18.879 19.000 -0.394 0.000 1.091 312 A HN 0.846 nan 8.150 nan 0.000 0.493 313 G N -0.521 108.366 108.800 0.144 0.000 2.508 313 G HA2 0.533 4.493 3.960 0.000 0.000 0.278 313 G HA3 0.533 4.493 3.960 0.000 0.000 0.278 313 G C -2.654 172.388 174.900 0.237 0.000 1.389 313 G CA -1.096 44.120 45.100 0.192 0.000 1.050 313 G HN 0.582 nan 8.290 nan 0.000 0.522 314 P HA 0.421 nan 4.420 nan 0.000 0.281 314 P C -1.039 176.289 177.300 0.047 0.000 1.252 314 P CA -0.285 62.861 63.100 0.078 0.000 0.778 314 P CB 1.326 33.060 31.700 0.057 0.000 0.895 315 L N 2.618 123.820 121.223 -0.036 0.000 2.438 315 L HA 0.389 4.729 4.340 0.000 0.000 0.270 315 L C 0.009 176.788 176.870 -0.152 0.000 0.972 315 L CA -0.716 54.029 54.840 -0.159 0.000 0.831 315 L CB 1.943 43.701 42.059 -0.502 0.000 1.273 315 L HN 0.148 nan 8.230 nan 0.000 0.405 316 K N 3.197 123.528 120.400 -0.114 0.000 2.199 316 K HA 0.225 4.545 4.320 0.000 0.000 0.226 316 K C -0.150 176.385 176.600 -0.107 0.000 1.237 316 K CA 0.051 56.286 56.287 -0.088 0.000 1.170 316 K CB -0.186 32.279 32.500 -0.058 0.000 1.418 316 K HN 0.757 nan 8.250 nan 0.000 0.255 317 S N 0.934 116.560 115.700 -0.124 0.000 2.693 317 S HA 0.221 4.692 4.470 0.000 0.000 0.276 317 S C 1.163 175.720 174.600 -0.071 0.000 1.192 317 S CA -0.924 57.205 58.200 -0.119 0.000 0.994 317 S CB 1.783 64.895 63.200 -0.147 0.000 1.012 317 S HN 0.652 nan 8.310 nan 0.000 0.550 318 R N 0.364 120.831 120.500 -0.055 0.000 2.094 318 R HA -0.151 4.189 4.340 0.000 0.000 0.239 318 R C 2.207 178.495 176.300 -0.020 0.000 1.137 318 R CA 1.769 57.854 56.100 -0.026 0.000 0.943 318 R CB -1.103 29.194 30.300 -0.006 0.000 0.850 318 R HN 0.851 nan 8.270 nan 0.000 0.433 319 A N 0.039 122.842 122.820 -0.028 0.000 2.119 319 A HA 0.053 4.373 4.320 0.000 0.000 0.217 319 A C 2.142 179.707 177.584 -0.032 0.000 1.153 319 A CA 1.225 53.245 52.037 -0.029 0.000 0.692 319 A CB -0.356 18.619 19.000 -0.043 0.000 0.799 319 A HN 0.550 nan 8.150 nan 0.000 0.458 320 A N -0.974 121.822 122.820 -0.039 0.000 1.968 320 A HA -0.000 4.320 4.320 0.000 0.000 0.217 320 A C 2.134 179.703 177.584 -0.025 0.000 1.169 320 A CA 1.910 53.925 52.037 -0.038 0.000 0.638 320 A CB -0.811 18.153 19.000 -0.060 0.000 0.812 320 A HN 0.369 nan 8.150 nan 0.000 0.446 321 T N 0.034 114.574 114.554 -0.023 0.000 3.055 321 T HA 0.172 4.522 4.350 0.000 0.000 0.265 321 T C 2.054 176.750 174.700 -0.007 0.000 1.111 321 T CA 0.878 62.970 62.100 -0.014 0.000 1.118 321 T CB -0.154 68.706 68.868 -0.013 0.000 0.909 321 T HN 0.540 nan 8.240 nan 0.000 0.501 322 A N 1.687 124.502 122.820 -0.009 0.000 1.930 322 A HA 0.110 4.430 4.320 0.000 0.000 0.217 322 A C 1.344 178.922 177.584 -0.010 0.000 1.175 322 A CA 0.597 52.630 52.037 -0.007 0.000 0.627 322 A CB -0.698 18.296 19.000 -0.010 0.000 0.815 322 A HN 0.552 nan 8.150 nan 0.000 0.443 323 I N 2.150 122.713 120.570 -0.013 0.000 2.856 323 I HA -0.085 4.085 4.170 0.000 0.000 0.312 323 I C 0.404 176.525 176.117 0.007 0.000 1.186 323 I CA -0.106 61.190 61.300 -0.007 0.000 2.036 323 I CB -0.808 37.199 38.000 0.012 0.000 1.589 323 I HN 0.281 nan 8.210 nan 0.000 0.968 324 N N 6.508 125.211 118.700 0.004 0.000 2.406 324 N HA 0.068 4.808 4.740 0.000 0.000 0.269 324 N C -0.403 175.116 175.510 0.016 0.000 1.210 324 N CA 0.429 53.485 53.050 0.009 0.000 0.966 324 N CB 0.378 38.869 38.487 0.007 0.000 1.293 324 N HN 0.437 nan 8.380 nan 0.000 0.491 325 K N 0.000 120.414 120.400 0.023 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.305 56.287 0.030 0.000 0.838 325 K CB 0.000 32.525 32.500 0.042 0.000 1.064 325 K HN 0.000 nan 8.250 nan 0.000 0.543