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 1nnu_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 0.014 0.000 1.382 97 E CA 0.000 56.410 56.400 0.016 0.000 0.976 97 E CB 0.000 29.715 29.700 0.024 0.000 0.812 98 D N 3.111 123.514 120.400 0.004 0.000 2.425 98 D HA 0.213 4.853 4.640 0.000 0.000 0.247 98 D C 0.279 176.574 176.300 -0.009 0.000 1.147 98 D CA 0.238 54.239 54.000 0.001 0.000 0.879 98 D CB 1.085 41.881 40.800 -0.006 0.000 1.179 98 D HN 0.226 nan 8.370 nan 0.000 0.456 99 I N 2.241 122.810 120.570 -0.001 0.000 2.439 99 I HA 0.126 4.296 4.170 0.000 0.000 0.285 99 I C -0.049 176.073 176.117 0.008 0.000 1.021 99 I CA -0.663 60.628 61.300 -0.015 0.000 1.091 99 I CB 1.299 39.294 38.000 -0.008 0.000 1.242 99 I HN 0.327 nan 8.210 nan 0.000 0.439 100 C N 7.323 126.620 119.300 -0.006 0.000 2.351 100 C HA 0.610 5.070 4.460 0.000 0.000 0.326 100 C C -0.378 174.657 174.990 0.075 0.000 1.272 100 C CA -0.661 58.368 59.018 0.019 0.000 1.650 100 C CB 0.432 28.160 27.740 -0.020 0.000 2.257 100 C HN 0.694 nan 8.230 nan 0.000 0.505 101 F N 7.049 126.949 119.950 -0.084 0.000 2.388 101 F HA 0.679 5.206 4.527 0.000 0.000 0.358 101 F C -0.401 175.313 175.800 -0.144 0.000 1.122 101 F CA -0.762 57.175 58.000 -0.106 0.000 1.056 101 F CB 0.583 39.519 39.000 -0.107 0.000 1.155 101 F HN 0.499 nan 8.300 nan 0.000 0.461 102 I N 6.859 127.112 120.570 -0.528 0.000 2.307 102 I HA 0.355 4.525 4.170 0.000 0.000 0.289 102 I C -0.152 175.443 176.117 -0.870 0.000 1.021 102 I CA -0.598 60.385 61.300 -0.529 0.000 1.224 102 I CB 1.360 39.264 38.000 -0.160 0.000 1.376 102 I HN 0.703 nan 8.210 nan 0.000 0.470 103 A N 5.251 127.504 122.820 -0.945 0.000 2.260 103 A HA 0.708 5.028 4.320 0.000 0.000 0.312 103 A C 0.646 178.006 177.584 -0.372 0.000 1.321 103 A CA -0.106 51.461 52.037 -0.784 0.000 0.928 103 A CB 0.145 18.655 19.000 -0.816 0.000 1.158 103 A HN 1.051 nan 8.150 nan 0.000 0.542 104 G N 1.887 110.547 108.800 -0.233 0.000 2.720 104 G HA2 0.039 3.999 3.960 0.000 0.000 0.207 104 G HA3 0.039 3.999 3.960 0.000 0.000 0.207 104 G C -0.797 173.975 174.900 -0.215 0.000 1.068 104 G CA -0.435 44.548 45.100 -0.196 0.000 1.077 104 G HN 0.808 nan 8.290 nan 0.000 0.597 105 I N 0.721 121.137 120.570 -0.256 0.000 2.534 105 I HA 0.543 4.713 4.170 0.000 0.000 0.286 105 I C 0.923 176.803 176.117 -0.394 0.000 1.094 105 I CA -0.366 60.715 61.300 -0.366 0.000 1.055 105 I CB 2.098 39.686 38.000 -0.688 0.000 1.225 105 I HN 0.333 nan 8.210 nan 0.000 0.435 106 G N 3.903 112.576 108.800 -0.212 0.000 3.342 106 G HA2 0.355 4.315 3.960 0.000 0.000 0.252 106 G HA3 0.355 4.315 3.960 0.000 0.000 0.252 106 G C -0.384 174.591 174.900 0.125 0.000 1.011 106 G CA 0.214 45.269 45.100 -0.075 0.000 0.869 106 G HN 0.716 nan 8.290 nan 0.000 0.514 107 D N -2.870 117.548 120.400 0.029 0.000 2.809 107 D HA 0.218 4.858 4.640 0.000 0.000 0.336 107 D C 0.562 176.653 176.300 -0.348 0.000 1.367 107 D CA 0.196 54.160 54.000 -0.060 0.000 0.815 107 D CB -0.013 40.761 40.800 -0.043 0.000 1.381 107 D HN -0.049 nan 8.370 nan 0.000 0.471 108 T N -3.169 110.951 114.554 -0.724 0.000 3.122 108 T HA 0.200 4.550 4.350 0.000 0.000 0.250 108 T C 0.237 174.631 174.700 -0.510 0.000 1.067 108 T CA -0.156 61.276 62.100 -1.112 0.000 0.966 108 T CB -0.508 67.282 68.868 -1.796 0.000 1.002 108 T HN 0.373 nan 8.240 nan 0.000 0.542 109 N N 1.204 119.736 118.700 -0.280 0.000 2.336 109 N HA 0.178 4.918 4.740 0.000 0.000 0.189 109 N C 1.026 176.445 175.510 -0.151 0.000 1.113 109 N CA 0.119 53.063 53.050 -0.176 0.000 0.858 109 N CB 0.629 39.035 38.487 -0.135 0.000 0.970 109 N HN 0.602 nan 8.380 nan 0.000 0.471 110 G N -0.659 108.075 108.800 -0.111 0.000 2.568 110 G HA2 0.238 4.198 3.960 0.000 0.000 0.293 110 G HA3 0.238 4.198 3.960 0.000 0.000 0.293 110 G C 0.057 174.913 174.900 -0.073 0.000 1.347 110 G CA -0.275 44.755 45.100 -0.116 0.000 1.039 110 G HN -0.014 nan 8.290 nan 0.000 0.523 111 Y N 0.373 120.678 120.300 0.007 0.000 2.365 111 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 111 Y C 2.861 178.762 175.900 0.003 0.000 1.119 111 Y CA 0.990 59.097 58.100 0.011 0.000 1.203 111 Y CB -0.362 38.093 38.460 -0.007 0.000 1.026 111 Y HN 0.503 nan 8.280 nan 0.000 0.549 112 G N -0.332 108.543 108.800 0.126 0.000 2.440 112 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 112 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 112 G C 1.670 176.586 174.900 0.026 0.000 1.154 112 G CA 0.714 45.821 45.100 0.012 0.000 0.767 112 G HN 0.534 nan 8.290 nan 0.000 0.552 113 W N 1.825 123.059 121.300 -0.109 0.000 2.381 113 W HA -0.032 4.628 4.660 0.000 0.000 0.301 113 W C 2.308 178.831 176.519 0.006 0.000 1.205 113 W CA 1.382 58.679 57.345 -0.079 0.000 1.285 113 W CB -0.393 28.995 29.460 -0.119 0.000 1.133 113 W HN 0.231 nan 8.180 nan 0.000 0.521 114 G N 0.864 109.780 108.800 0.193 0.000 2.422 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 114 G C 1.558 176.485 174.900 0.044 0.000 1.140 114 G CA 1.007 46.187 45.100 0.134 0.000 0.775 114 G HN 0.277 nan 8.290 nan 0.000 0.545 115 I N 1.043 121.635 120.570 0.037 0.000 2.286 115 I HA -0.074 4.096 4.170 0.000 0.000 0.245 115 I C 3.263 179.346 176.117 -0.057 0.000 1.104 115 I CA 0.796 62.092 61.300 -0.006 0.000 1.397 115 I CB -0.174 37.820 38.000 -0.010 0.000 1.072 115 I HN 0.227 nan 8.210 nan 0.000 0.417 116 A N 0.812 123.575 122.820 -0.095 0.000 1.865 116 A HA -0.283 4.037 4.320 0.000 0.000 0.217 116 A C 2.367 179.829 177.584 -0.202 0.000 1.191 116 A CA 2.003 53.965 52.037 -0.126 0.000 0.623 116 A CB -0.613 18.332 19.000 -0.092 0.000 0.826 116 A HN 0.295 nan 8.150 nan 0.000 0.444 117 K N -0.785 119.435 120.400 -0.299 0.000 2.044 117 K HA -0.204 4.116 4.320 0.000 0.000 0.210 117 K C 1.976 178.514 176.600 -0.103 0.000 1.049 117 K CA 1.695 57.846 56.287 -0.227 0.000 0.927 117 K CB -0.117 32.274 32.500 -0.181 0.000 0.713 117 K HN 0.393 nan 8.250 nan 0.000 0.443 118 E N 0.645 120.805 120.200 -0.067 0.000 2.150 118 E HA -0.151 4.199 4.350 0.000 0.000 0.193 118 E C 2.067 178.642 176.600 -0.041 0.000 0.985 118 E CA 0.776 57.155 56.400 -0.035 0.000 0.814 118 E CB -0.058 29.633 29.700 -0.015 0.000 0.752 118 E HN 0.375 nan 8.360 nan 0.000 0.466 119 L N 1.052 122.241 121.223 -0.056 0.000 2.056 119 L HA -0.152 4.188 4.340 0.000 0.000 0.207 119 L C 2.400 179.237 176.870 -0.056 0.000 1.078 119 L CA 1.392 56.201 54.840 -0.053 0.000 0.749 119 L CB -0.405 41.619 42.059 -0.059 0.000 0.901 119 L HN 0.106 nan 8.230 nan 0.000 0.433 120 S N -0.896 114.759 115.700 -0.075 0.000 2.474 120 S HA -0.167 4.303 4.470 0.000 0.000 0.235 120 S C 1.814 176.388 174.600 -0.044 0.000 0.997 120 S CA 0.703 58.862 58.200 -0.069 0.000 0.949 120 S CB -0.256 62.889 63.200 -0.092 0.000 0.766 120 S HN 0.350 nan 8.310 nan 0.000 0.517 121 K N 1.205 121.583 120.400 -0.036 0.000 2.147 121 K HA 0.053 4.373 4.320 0.000 0.000 0.205 121 K C 1.784 178.374 176.600 -0.017 0.000 1.049 121 K CA 0.855 57.129 56.287 -0.020 0.000 0.936 121 K CB -0.055 32.437 32.500 -0.014 0.000 0.722 121 K HN 0.362 nan 8.250 nan 0.000 0.446 122 R N 0.763 121.250 120.500 -0.022 0.000 2.356 122 R HA 0.113 4.453 4.340 0.000 0.000 0.234 122 R C -0.322 175.966 176.300 -0.019 0.000 0.929 122 R CA -0.036 56.054 56.100 -0.018 0.000 1.084 122 R CB 0.085 30.375 30.300 -0.018 0.000 1.105 122 R HN 0.201 nan 8.270 nan 0.000 0.515 123 N N 0.595 119.281 118.700 -0.024 0.000 2.758 123 N HA -0.127 4.613 4.740 0.000 0.000 0.248 123 N C -0.365 175.127 175.510 -0.030 0.000 1.076 123 N CA 1.156 54.192 53.050 -0.024 0.000 0.696 123 N CB -1.571 36.907 38.487 -0.014 0.000 0.979 123 N HN 0.223 nan 8.380 nan 0.000 0.550 124 V N -1.737 118.152 119.914 -0.041 0.000 2.472 124 V HA 0.568 4.688 4.120 0.000 0.000 0.290 124 V C 0.603 176.655 176.094 -0.071 0.000 1.037 124 V CA -0.869 61.404 62.300 -0.046 0.000 0.908 124 V CB 1.759 33.557 31.823 -0.041 0.000 0.985 124 V HN 0.012 nan 8.190 nan 0.000 0.454 125 K N 5.699 126.055 120.400 -0.074 0.000 2.412 125 K HA 0.445 4.765 4.320 0.000 0.000 0.281 125 K C -0.334 176.177 176.600 -0.149 0.000 1.027 125 K CA 0.056 56.274 56.287 -0.116 0.000 0.989 125 K CB 0.274 32.703 32.500 -0.118 0.000 0.935 125 K HN 0.672 nan 8.250 nan 0.000 0.475 126 I N 5.088 125.529 120.570 -0.215 0.000 2.377 126 I HA 0.327 4.497 4.170 0.000 0.000 0.293 126 I C 0.056 175.967 176.117 -0.343 0.000 0.987 126 I CA -0.573 60.568 61.300 -0.264 0.000 1.185 126 I CB 1.021 38.800 38.000 -0.368 0.000 1.341 126 I HN 0.480 nan 8.210 nan 0.000 0.455 127 I N 6.075 126.543 120.570 -0.170 0.000 2.382 127 I HA 0.300 4.471 4.170 0.000 0.000 0.286 127 I C -0.687 175.545 176.117 0.191 0.000 1.002 127 I CA -0.577 60.693 61.300 -0.050 0.000 1.135 127 I CB 1.323 39.367 38.000 0.074 0.000 1.288 127 I HN 0.198 nan 8.210 nan 0.000 0.448 128 F N 3.511 123.501 119.950 0.066 0.000 2.396 128 F HA 0.467 4.994 4.527 0.000 0.000 0.343 128 F C 1.055 176.933 175.800 0.129 0.000 1.104 128 F CA -1.382 56.614 58.000 -0.006 0.000 1.161 128 F CB 1.380 40.341 39.000 -0.066 0.000 1.146 128 F HN 0.378 nan 8.300 nan 0.000 0.522 129 G N 5.200 114.096 108.800 0.161 0.000 2.716 129 G HA2 0.528 4.488 3.960 0.000 0.000 0.333 129 G HA3 0.528 4.488 3.960 0.000 0.000 0.333 129 G C -0.619 174.411 174.900 0.217 0.000 1.168 129 G CA -0.411 44.841 45.100 0.254 0.000 1.064 129 G HN 0.344 nan 8.290 nan 0.000 0.479 130 I N 1.628 122.355 120.570 0.262 0.000 2.396 130 I HA 0.253 4.423 4.170 0.000 0.000 0.292 130 I C -0.030 176.267 176.117 0.300 0.000 0.999 130 I CA -1.587 59.822 61.300 0.182 0.000 1.310 130 I CB 1.329 39.445 38.000 0.193 0.000 1.404 130 I HN 0.429 nan 8.210 nan 0.000 0.496 131 W N 9.269 130.582 121.300 0.021 0.000 2.308 131 W HA 0.236 4.896 4.660 0.000 0.000 0.324 131 W C -1.729 174.738 176.519 -0.087 0.000 1.387 131 W CA -1.766 55.557 57.345 -0.037 0.000 1.250 131 W CB 0.368 29.800 29.460 -0.047 0.000 1.257 131 W HN 0.408 nan 8.180 nan 0.000 0.554 132 P HA -0.228 nan 4.420 nan 0.000 0.216 132 P C -1.271 175.654 177.300 -0.624 0.000 1.154 132 P CA 2.796 65.491 63.100 -0.675 0.000 0.865 132 P CB -0.677 30.135 31.700 -1.480 0.000 0.789 133 P HA -0.124 nan 4.420 nan 0.000 0.218 133 P C 1.148 178.289 177.300 -0.264 0.000 1.148 133 P CA 1.396 64.148 63.100 -0.580 0.000 0.822 133 P CB -0.336 30.818 31.700 -0.910 0.000 0.784 134 V N -6.139 113.693 119.914 -0.137 0.000 3.276 134 V HA 0.213 4.333 4.120 0.000 0.000 0.319 134 V C 1.673 177.850 176.094 0.140 0.000 1.427 134 V CA -0.301 62.021 62.300 0.036 0.000 1.102 134 V CB -1.352 30.537 31.823 0.110 0.000 1.020 134 V HN -0.049 nan 8.190 nan 0.000 0.456 135 Y N 2.720 123.007 120.300 -0.023 0.000 2.114 135 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 135 Y C 2.231 178.210 175.900 0.132 0.000 1.143 135 Y CA 2.617 60.749 58.100 0.054 0.000 1.135 135 Y CB -0.363 38.077 38.460 -0.033 0.000 0.980 135 Y HN 0.386 nan 8.280 nan 0.000 0.499 136 N N 0.188 118.932 118.700 0.073 0.000 2.104 136 N HA -0.195 4.545 4.740 0.000 0.000 0.190 136 N C 1.765 177.275 175.510 -0.000 0.000 1.024 136 N CA 1.543 54.591 53.050 -0.004 0.000 0.853 136 N CB -0.588 37.925 38.487 0.045 0.000 1.008 136 N HN 0.468 nan 8.380 nan 0.000 0.424 137 I N -0.168 120.429 120.570 0.045 0.000 2.286 137 I HA -0.180 3.990 4.170 0.000 0.000 0.248 137 I C 1.775 177.947 176.117 0.092 0.000 1.115 137 I CA 1.048 62.379 61.300 0.052 0.000 1.392 137 I CB -0.427 37.614 38.000 0.069 0.000 1.065 137 I HN 0.079 nan 8.210 nan 0.000 0.418 138 F N 0.290 120.256 119.950 0.026 0.000 2.051 138 F HA -0.254 4.273 4.527 0.000 0.000 0.296 138 F C 2.403 178.275 175.800 0.120 0.000 1.122 138 F CA 1.895 59.971 58.000 0.128 0.000 1.201 138 F CB -0.336 38.710 39.000 0.077 0.000 0.978 138 F HN -0.011 nan 8.300 nan 0.000 0.472 139 M N 0.577 120.230 119.600 0.090 0.000 2.080 139 M HA -0.253 4.228 4.480 0.000 0.000 0.260 139 M C 2.251 178.557 176.300 0.011 0.000 1.068 139 M CA 1.735 57.050 55.300 0.025 0.000 1.109 139 M CB -1.495 31.009 32.600 -0.160 0.000 1.342 139 M HN 0.207 nan 8.290 nan 0.000 0.405 140 K N 0.292 120.666 120.400 -0.042 0.000 2.020 140 K HA -0.215 4.105 4.320 0.000 0.000 0.212 140 K C 1.756 178.265 176.600 -0.151 0.000 1.050 140 K CA 1.690 57.935 56.287 -0.071 0.000 0.929 140 K CB -0.109 32.353 32.500 -0.063 0.000 0.714 140 K HN 0.326 nan 8.250 nan 0.000 0.443 141 N N -0.034 118.520 118.700 -0.243 0.000 2.084 141 N HA -0.201 4.539 4.740 0.000 0.000 0.190 141 N C 1.814 176.950 175.510 -0.624 0.000 1.030 141 N CA 1.364 54.102 53.050 -0.521 0.000 0.849 141 N CB -0.569 37.447 38.487 -0.785 0.000 1.012 141 N HN 0.312 nan 8.380 nan 0.000 0.423 142 Y N 2.129 122.099 120.300 -0.551 0.000 2.081 142 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 142 Y C 2.539 178.344 175.900 -0.158 0.000 1.163 142 Y CA 1.927 59.876 58.100 -0.252 0.000 1.135 142 Y CB -0.315 38.118 38.460 -0.045 0.000 0.970 142 Y HN -0.069 nan 8.280 nan 0.000 0.498 143 K N -0.027 120.285 120.400 -0.147 0.000 2.057 143 K HA -0.166 4.154 4.320 0.000 0.000 0.207 143 K C 1.363 177.827 176.600 -0.227 0.000 1.049 143 K CA 1.486 57.653 56.287 -0.200 0.000 0.931 143 K CB -0.209 32.271 32.500 -0.033 0.000 0.714 143 K HN 0.342 nan 8.250 nan 0.000 0.440 144 N N 0.375 118.943 118.700 -0.220 0.000 2.515 144 N HA -0.021 4.719 4.740 0.000 0.000 0.191 144 N C 0.263 175.632 175.510 -0.234 0.000 1.182 144 N CA 1.095 54.024 53.050 -0.201 0.000 0.879 144 N CB 0.467 38.841 38.487 -0.188 0.000 0.984 144 N HN 0.440 nan 8.380 nan 0.000 0.453 145 G N 1.487 110.112 108.800 -0.292 0.000 2.295 145 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 145 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 145 G C 0.813 175.555 174.900 -0.264 0.000 1.055 145 G CA 0.091 45.037 45.100 -0.257 0.000 0.922 145 G HN 0.214 nan 8.290 nan 0.000 0.503 146 K N -0.769 119.362 120.400 -0.448 0.000 2.404 146 K HA 0.309 4.629 4.320 0.000 0.000 0.194 146 K C 0.904 177.250 176.600 -0.423 0.000 1.023 146 K CA 0.196 56.188 56.287 -0.492 0.000 1.094 146 K CB 0.087 32.188 32.500 -0.664 0.000 0.841 146 K HN 0.478 nan 8.250 nan 0.000 0.523 147 F N 0.276 120.161 119.950 -0.108 0.000 2.746 147 F HA 0.199 4.726 4.527 0.000 0.000 0.320 147 F C 1.158 176.985 175.800 0.044 0.000 1.097 147 F CA -1.110 56.842 58.000 -0.081 0.000 1.195 147 F CB 0.221 39.172 39.000 -0.081 0.000 1.056 147 F HN -0.134 nan 8.300 nan 0.000 0.562 148 D N 0.769 121.252 120.400 0.138 0.000 2.149 148 D HA -0.209 4.431 4.640 0.000 0.000 0.194 148 D C 1.756 178.141 176.300 0.141 0.000 1.001 148 D CA 1.377 55.445 54.000 0.113 0.000 0.849 148 D CB -0.033 40.778 40.800 0.019 0.000 0.939 148 D HN 0.245 nan 8.370 nan 0.000 0.449 149 N N 0.889 119.659 118.700 0.116 0.000 2.080 149 N HA -0.114 4.626 4.740 0.000 0.000 0.189 149 N C 1.223 176.837 175.510 0.173 0.000 1.036 149 N CA 0.820 53.937 53.050 0.111 0.000 0.846 149 N CB -0.269 38.260 38.487 0.070 0.000 1.015 149 N HN 0.170 nan 8.380 nan 0.000 0.423 150 D N 0.764 121.287 120.400 0.205 0.000 2.271 150 D HA -0.127 4.513 4.640 0.000 0.000 0.207 150 D C 1.374 178.013 176.300 0.565 0.000 0.983 150 D CA 0.802 54.984 54.000 0.303 0.000 0.878 150 D CB -0.142 40.685 40.800 0.045 0.000 0.920 150 D HN 0.381 nan 8.370 nan 0.000 0.479 151 M N 0.003 119.886 119.600 0.472 0.000 2.494 151 M HA 0.154 4.634 4.480 0.000 0.000 0.232 151 M C 0.288 176.711 176.300 0.206 0.000 1.137 151 M CA 0.004 55.537 55.300 0.390 0.000 1.012 151 M CB 0.714 33.548 32.600 0.390 0.000 1.567 151 M HN -0.183 nan 8.290 nan 0.000 0.486 152 I N 1.621 122.299 120.570 0.179 0.000 2.379 152 I HA 0.144 4.314 4.170 0.000 0.000 0.290 152 I C -0.111 176.062 176.117 0.094 0.000 1.063 152 I CA -0.093 61.275 61.300 0.113 0.000 1.351 152 I CB 0.740 38.797 38.000 0.094 0.000 1.410 152 I HN 0.115 nan 8.210 nan 0.000 0.505 153 I N 7.245 127.853 120.570 0.063 0.000 2.316 153 I HA 0.093 4.263 4.170 0.000 0.000 0.286 153 I C 0.527 176.666 176.117 0.036 0.000 1.107 153 I CA -0.268 61.058 61.300 0.043 0.000 1.219 153 I CB 0.016 38.028 38.000 0.020 0.000 1.455 153 I HN 0.640 nan 8.210 nan 0.000 0.498 154 D N 3.687 124.111 120.400 0.041 0.000 3.436 154 D HA -0.345 4.295 4.640 0.000 0.000 0.497 154 D C 1.005 177.321 176.300 0.027 0.000 0.593 154 D CA 1.854 55.873 54.000 0.033 0.000 1.443 154 D CB -0.492 40.324 40.800 0.027 0.000 0.420 154 D HN 0.462 nan 8.370 nan 0.000 0.305 155 K N 1.975 122.388 120.400 0.021 0.000 3.386 155 K HA -0.109 4.211 4.320 0.000 0.000 0.290 155 K C 0.708 177.319 176.600 0.019 0.000 0.745 155 K CA 0.887 57.185 56.287 0.018 0.000 1.009 155 K CB -0.465 32.043 32.500 0.013 0.000 1.031 155 K HN 0.432 nan 8.250 nan 0.000 0.406 156 D N 0.578 120.993 120.400 0.024 0.000 2.382 156 D HA -0.261 4.379 4.640 0.000 0.000 0.163 156 D C -0.606 175.710 176.300 0.028 0.000 1.469 156 D CA 1.476 55.491 54.000 0.025 0.000 1.338 156 D CB -0.571 40.241 40.800 0.020 0.000 1.241 156 D HN 0.380 nan 8.370 nan 0.000 0.441 157 K N 0.936 121.350 120.400 0.023 0.000 2.600 157 K HA -0.031 4.289 4.320 0.000 0.000 0.280 157 K C 0.322 176.941 176.600 0.032 0.000 0.971 157 K CA 0.610 56.910 56.287 0.022 0.000 1.053 157 K CB 0.266 32.774 32.500 0.013 0.000 0.856 157 K HN 0.025 nan 8.250 nan 0.000 0.495 158 K N 3.562 123.982 120.400 0.033 0.000 2.293 158 K HA 0.162 4.482 4.320 0.000 0.000 0.267 158 K C -0.314 176.310 176.600 0.040 0.000 1.010 158 K CA -0.354 55.963 56.287 0.051 0.000 0.875 158 K CB 0.863 33.395 32.500 0.053 0.000 1.106 158 K HN 0.517 nan 8.250 nan 0.000 0.450 159 M N 3.733 123.359 119.600 0.043 0.000 2.286 159 M HA -0.068 4.412 4.480 0.000 0.000 0.365 159 M C -0.794 175.504 176.300 -0.004 0.000 1.443 159 M CA 0.862 56.157 55.300 -0.008 0.000 0.951 159 M CB 0.119 32.692 32.600 -0.044 0.000 1.961 159 M HN 0.494 nan 8.290 nan 0.000 0.468 160 N N 6.531 125.202 118.700 -0.049 0.000 2.462 160 N HA 0.367 5.107 4.740 0.000 0.000 0.242 160 N C -1.160 174.268 175.510 -0.136 0.000 1.010 160 N CA -0.109 52.910 53.050 -0.052 0.000 0.939 160 N CB 0.541 39.003 38.487 -0.043 0.000 1.127 160 N HN 0.542 nan 8.380 nan 0.000 0.509 161 I N 2.946 123.433 120.570 -0.139 0.000 2.291 161 I HA 0.088 4.258 4.170 0.000 0.000 0.290 161 I C 1.368 177.355 176.117 -0.216 0.000 1.050 161 I CA -0.329 60.783 61.300 -0.314 0.000 1.245 161 I CB 1.038 38.823 38.000 -0.358 0.000 1.405 161 I HN 0.483 nan 8.210 nan 0.000 0.478 162 L N 4.240 125.312 121.223 -0.251 0.000 2.046 162 L HA -0.061 4.279 4.340 0.000 0.000 0.208 162 L C 0.483 177.270 176.870 -0.138 0.000 1.077 162 L CA 1.849 56.574 54.840 -0.192 0.000 0.747 162 L CB 0.156 42.026 42.059 -0.313 0.000 0.896 162 L HN 0.706 nan 8.230 nan 0.000 0.432 163 D N -1.983 118.309 120.400 -0.181 0.000 2.622 163 D HA 0.367 5.007 4.640 0.000 0.000 0.255 163 D C -1.290 175.011 176.300 0.002 0.000 1.246 163 D CA -0.412 53.571 54.000 -0.029 0.000 0.795 163 D CB 1.746 42.566 40.800 0.033 0.000 1.369 163 D HN -0.106 nan 8.370 nan 0.000 0.425 164 M N 2.313 121.998 119.600 0.143 0.000 2.165 164 M HA 0.440 4.920 4.480 0.000 0.000 0.283 164 M C -1.101 175.429 176.300 0.382 0.000 0.978 164 M CA -0.545 54.920 55.300 0.275 0.000 0.948 164 M CB 2.002 34.761 32.600 0.266 0.000 1.599 164 M HN 0.116 nan 8.290 nan 0.000 0.450 165 L N 4.465 125.921 121.223 0.388 0.000 2.381 165 L HA 0.702 5.042 4.340 0.000 0.000 0.268 165 L C -2.317 174.704 176.870 0.253 0.000 0.997 165 L CA -2.055 52.972 54.840 0.311 0.000 0.818 165 L CB 2.333 44.541 42.059 0.248 0.000 1.310 165 L HN 0.363 nan 8.230 nan 0.000 0.416 166 P HA 0.121 nan 4.420 nan 0.000 0.271 166 P C -1.233 176.230 177.300 0.271 0.000 1.220 166 P CA 0.114 63.114 63.100 -0.167 0.000 0.768 166 P CB 0.750 32.109 31.700 -0.569 0.000 0.848 167 F N 2.950 123.006 119.950 0.177 0.000 2.588 167 F HA 0.377 4.904 4.527 0.000 0.000 0.318 167 F C -1.654 174.357 175.800 0.352 0.000 1.155 167 F CA -0.857 57.327 58.000 0.306 0.000 0.967 167 F CB 1.800 41.007 39.000 0.345 0.000 1.236 167 F HN 0.105 nan 8.300 nan 0.000 0.455 168 D N 4.872 125.114 120.400 -0.264 0.000 2.453 168 D HA 0.410 5.050 4.640 0.000 0.000 0.238 168 D C 0.548 176.498 176.300 -0.583 0.000 1.088 168 D CA 0.003 53.901 54.000 -0.170 0.000 0.854 168 D CB 2.084 43.167 40.800 0.472 0.000 1.076 168 D HN 0.768 nan 8.370 nan 0.000 0.533 169 A N 2.571 124.884 122.820 -0.846 0.000 2.259 169 A HA -0.101 4.219 4.320 0.000 0.000 0.212 169 A C 1.704 179.163 177.584 -0.208 0.000 1.178 169 A CA 1.246 52.995 52.037 -0.480 0.000 0.734 169 A CB -0.200 18.644 19.000 -0.260 0.000 0.774 169 A HN 0.488 nan 8.150 nan 0.000 0.481 170 S N -1.617 113.884 115.700 -0.332 0.000 2.548 170 S HA 0.330 4.800 4.470 0.000 0.000 0.215 170 S C -0.110 174.232 174.600 -0.429 0.000 0.976 170 S CA -0.349 57.611 58.200 -0.400 0.000 0.908 170 S CB -0.243 62.616 63.200 -0.569 0.000 0.781 170 S HN 0.211 nan 8.310 nan 0.000 0.519 171 F N 2.558 122.549 119.950 0.068 0.000 2.427 171 F HA 0.495 5.022 4.527 0.000 0.000 0.348 171 F C 0.669 176.509 175.800 0.066 0.000 1.125 171 F CA -1.924 56.118 58.000 0.069 0.000 0.989 171 F CB 1.335 40.379 39.000 0.073 0.000 1.165 171 F HN -0.087 nan 8.300 nan 0.000 0.442 172 D N 0.564 121.121 120.400 0.261 0.000 2.120 172 D HA -0.037 4.603 4.640 0.000 0.000 0.202 172 D C 1.107 177.391 176.300 -0.027 0.000 0.972 172 D CA 1.468 55.573 54.000 0.175 0.000 0.837 172 D CB 0.187 41.176 40.800 0.315 0.000 0.989 172 D HN 0.556 nan 8.370 nan 0.000 0.469 173 T N -3.648 110.929 114.554 0.037 0.000 2.864 173 T HA 0.632 4.982 4.350 0.000 0.000 0.289 173 T C 0.994 175.658 174.700 -0.061 0.000 1.082 173 T CA -0.264 61.808 62.100 -0.048 0.000 1.009 173 T CB 1.993 70.859 68.868 -0.004 0.000 1.234 173 T HN -0.094 nan 8.240 nan 0.000 0.526 174 A N 1.222 123.976 122.820 -0.110 0.000 1.972 174 A HA -0.056 4.264 4.320 0.000 0.000 0.219 174 A C 1.902 179.402 177.584 -0.142 0.000 1.169 174 A CA 1.618 53.556 52.037 -0.165 0.000 0.635 174 A CB -1.013 17.896 19.000 -0.151 0.000 0.810 174 A HN 0.936 nan 8.150 nan 0.000 0.446 175 N N -1.196 117.458 118.700 -0.077 0.000 2.322 175 N HA -0.018 4.722 4.740 0.000 0.000 0.216 175 N C -0.372 175.115 175.510 -0.038 0.000 1.144 175 N CA 0.438 53.451 53.050 -0.060 0.000 0.830 175 N CB 0.049 38.518 38.487 -0.031 0.000 1.034 175 N HN 0.273 nan 8.380 nan 0.000 0.484 176 D N 0.501 120.878 120.400 -0.038 0.000 2.389 176 D HA 0.235 4.875 4.640 0.000 0.000 0.206 176 D C 0.394 176.674 176.300 -0.032 0.000 1.055 176 D CA -0.088 53.943 54.000 0.052 0.000 0.856 176 D CB 1.025 41.937 40.800 0.187 0.000 0.957 176 D HN 0.361 nan 8.370 nan 0.000 0.509 177 I N 3.856 124.234 120.570 -0.321 0.000 2.421 177 I HA -0.015 4.155 4.170 0.000 0.000 0.291 177 I C 0.782 176.733 176.117 -0.276 0.000 1.089 177 I CA -0.428 60.488 61.300 -0.641 0.000 1.354 177 I CB 0.472 38.082 38.000 -0.650 0.000 1.413 177 I HN -0.082 nan 8.210 nan 0.000 0.513 178 D N 6.164 126.471 120.400 -0.155 0.000 2.357 178 D HA 0.002 4.642 4.640 0.000 0.000 0.242 178 D C 0.521 176.768 176.300 -0.088 0.000 1.153 178 D CA -0.362 53.604 54.000 -0.056 0.000 0.918 178 D CB 1.369 42.182 40.800 0.022 0.000 1.181 178 D HN 0.523 nan 8.370 nan 0.000 0.435 179 E N 0.384 120.551 120.200 -0.055 0.000 2.085 179 E HA -0.243 4.107 4.350 0.000 0.000 0.194 179 E C 1.740 178.311 176.600 -0.049 0.000 0.994 179 E CA 1.174 57.544 56.400 -0.050 0.000 0.801 179 E CB 0.004 29.686 29.700 -0.031 0.000 0.743 179 E HN 0.686 nan 8.360 nan 0.000 0.453 180 E N 0.398 120.574 120.200 -0.040 0.000 2.033 180 E HA -0.213 4.137 4.350 0.000 0.000 0.199 180 E C 2.149 178.703 176.600 -0.078 0.000 1.011 180 E CA 2.316 58.691 56.400 -0.041 0.000 0.815 180 E CB -0.035 29.650 29.700 -0.025 0.000 0.755 180 E HN 0.295 nan 8.360 nan 0.000 0.451 181 T N -1.237 113.240 114.554 -0.128 0.000 2.915 181 T HA -0.087 4.263 4.350 0.000 0.000 0.269 181 T C 1.854 176.408 174.700 -0.244 0.000 1.071 181 T CA 1.129 63.051 62.100 -0.297 0.000 1.132 181 T CB -0.163 68.465 68.868 -0.401 0.000 0.878 181 T HN 0.082 nan 8.240 nan 0.000 0.479 182 K N 1.361 121.679 120.400 -0.136 0.000 2.063 182 K HA -0.072 4.248 4.320 0.000 0.000 0.208 182 K C 1.244 177.850 176.600 0.009 0.000 1.048 182 K CA 1.427 57.685 56.287 -0.048 0.000 0.928 182 K CB -0.097 32.364 32.500 -0.064 0.000 0.713 182 K HN 0.340 nan 8.250 nan 0.000 0.442 183 N N 1.165 119.859 118.700 -0.010 0.000 2.251 183 N HA -0.040 4.701 4.740 0.000 0.000 0.217 183 N C -0.368 175.156 175.510 0.022 0.000 1.124 183 N CA -0.020 53.037 53.050 0.013 0.000 0.843 183 N CB -0.013 38.475 38.487 0.002 0.000 1.024 183 N HN 0.200 nan 8.380 nan 0.000 0.501 184 N N 1.461 120.175 118.700 0.024 0.000 2.492 184 N HA -0.055 4.685 4.740 0.000 0.000 0.260 184 N C 1.332 176.893 175.510 0.086 0.000 1.215 184 N CA -0.150 52.930 53.050 0.051 0.000 0.923 184 N CB 0.987 39.511 38.487 0.061 0.000 1.092 184 N HN -0.162 nan 8.380 nan 0.000 0.448 185 K N 2.369 122.802 120.400 0.055 0.000 2.173 185 K HA -0.167 4.153 4.320 0.000 0.000 0.207 185 K C 1.109 177.730 176.600 0.035 0.000 1.046 185 K CA 1.697 58.007 56.287 0.038 0.000 0.929 185 K CB 0.103 32.616 32.500 0.021 0.000 0.720 185 K HN 0.531 nan 8.250 nan 0.000 0.453 186 R N -1.132 119.396 120.500 0.047 0.000 2.140 186 R HA 0.015 4.355 4.340 0.000 0.000 0.213 186 R C 1.928 178.148 176.300 -0.134 0.000 1.059 186 R CA 1.165 57.233 56.100 -0.053 0.000 1.000 186 R CB -0.452 29.762 30.300 -0.144 0.000 0.910 186 R HN 0.342 nan 8.270 nan 0.000 0.455 187 Y N 0.793 121.010 120.300 -0.139 0.000 2.436 187 Y HA 0.151 4.701 4.550 0.000 0.000 0.288 187 Y C 2.073 177.940 175.900 -0.055 0.000 1.112 187 Y CA -0.112 57.873 58.100 -0.190 0.000 1.220 187 Y CB -0.637 37.689 38.460 -0.222 0.000 1.073 187 Y HN 0.113 nan 8.280 nan 0.000 0.552 188 N N 0.931 119.720 118.700 0.148 0.000 2.111 188 N HA -0.257 4.483 4.740 0.000 0.000 0.197 188 N C 1.553 177.117 175.510 0.089 0.000 1.011 188 N CA 2.139 55.251 53.050 0.103 0.000 0.880 188 N CB -0.200 38.327 38.487 0.067 0.000 1.031 188 N HN 0.407 nan 8.380 nan 0.000 0.444 189 M N -0.452 119.188 119.600 0.067 0.000 2.495 189 M HA 0.255 4.735 4.480 0.000 0.000 0.237 189 M C -0.336 176.005 176.300 0.069 0.000 1.131 189 M CA 0.357 55.694 55.300 0.062 0.000 1.032 189 M CB 0.277 32.908 32.600 0.053 0.000 1.513 189 M HN -0.069 nan 8.290 nan 0.000 0.488 190 L N 1.708 122.980 121.223 0.082 0.000 2.332 190 L HA 0.617 4.957 4.340 0.000 0.000 0.269 190 L C -0.263 176.762 176.870 0.258 0.000 1.016 190 L CA -0.863 54.035 54.840 0.097 0.000 0.809 190 L CB 1.812 43.832 42.059 -0.064 0.000 1.280 190 L HN 0.287 nan 8.230 nan 0.000 0.447 191 Q N -0.144 119.801 119.800 0.241 0.000 2.534 191 Q HA 0.382 4.722 4.340 0.000 0.000 0.290 191 Q C -1.088 174.955 176.000 0.072 0.000 0.991 191 Q CA -1.016 54.870 55.803 0.138 0.000 0.783 191 Q CB 1.637 30.401 28.738 0.044 0.000 1.470 191 Q HN 0.567 nan 8.270 nan 0.000 0.406 192 N N -0.056 118.576 118.700 -0.115 0.000 2.740 192 N HA -0.212 4.528 4.740 0.000 0.000 0.248 192 N C -0.530 174.992 175.510 0.020 0.000 1.062 192 N CA 1.523 54.521 53.050 -0.086 0.000 0.704 192 N CB -1.531 36.947 38.487 -0.015 0.000 0.968 192 N HN 0.783 nan 8.380 nan 0.000 0.547 193 Y N -2.033 118.314 120.300 0.078 0.000 2.507 193 Y HA 0.281 4.831 4.550 0.000 0.000 0.254 193 Y C 1.271 177.300 175.900 0.215 0.000 1.171 193 Y CA -0.155 58.036 58.100 0.151 0.000 1.238 193 Y CB -0.149 38.379 38.460 0.113 0.000 1.148 193 Y HN 0.091 nan 8.280 nan 0.000 0.525 194 T N -2.248 112.344 114.554 0.063 0.000 2.874 194 T HA 0.293 4.643 4.350 0.000 0.000 0.281 194 T C 1.263 176.094 174.700 0.220 0.000 0.994 194 T CA -0.539 61.651 62.100 0.150 0.000 1.015 194 T CB 1.230 70.096 68.868 -0.002 0.000 1.028 194 T HN 0.299 nan 8.240 nan 0.000 0.523 195 I N 0.476 121.193 120.570 0.246 0.000 2.118 195 I HA -0.195 3.975 4.170 0.000 0.000 0.241 195 I C 2.893 179.010 176.117 -0.001 0.000 1.070 195 I CA 2.100 63.606 61.300 0.343 0.000 1.327 195 I CB -0.461 37.731 38.000 0.320 0.000 1.034 195 I HN 0.903 nan 8.210 nan 0.000 0.405 196 E N 0.952 120.898 120.200 -0.424 0.000 2.110 196 E HA -0.262 4.088 4.350 0.000 0.000 0.193 196 E C 1.590 178.055 176.600 -0.226 0.000 0.988 196 E CA 1.543 57.598 56.400 -0.575 0.000 0.804 196 E CB 0.043 29.315 29.700 -0.713 0.000 0.745 196 E HN 0.448 nan 8.360 nan 0.000 0.458 197 D N 0.175 120.496 120.400 -0.133 0.000 2.178 197 D HA -0.130 4.510 4.640 0.000 0.000 0.202 197 D C 2.098 178.366 176.300 -0.054 0.000 0.974 197 D CA 1.442 55.392 54.000 -0.084 0.000 0.841 197 D CB 0.069 40.818 40.800 -0.085 0.000 0.953 197 D HN 0.309 nan 8.370 nan 0.000 0.478 198 V N -0.864 119.050 119.914 0.000 0.000 2.719 198 V HA 0.093 4.213 4.120 0.000 0.000 0.252 198 V C 2.334 178.279 176.094 -0.249 0.000 1.065 198 V CA 1.166 63.443 62.300 -0.038 0.000 1.086 198 V CB -0.771 31.100 31.823 0.081 0.000 0.700 198 V HN 0.066 nan 8.190 nan 0.000 0.467 199 A N 1.518 124.106 122.820 -0.387 0.000 1.855 199 A HA -0.194 4.126 4.320 0.000 0.000 0.215 199 A C 2.092 179.470 177.584 -0.343 0.000 1.191 199 A CA 2.212 53.803 52.037 -0.743 0.000 0.613 199 A CB -1.050 17.512 19.000 -0.729 0.000 0.829 199 A HN 0.662 nan 8.150 nan 0.000 0.442 200 N N -0.156 118.436 118.700 -0.180 0.000 2.120 200 N HA -0.113 4.627 4.740 0.000 0.000 0.188 200 N C 1.758 177.241 175.510 -0.044 0.000 1.024 200 N CA 0.992 54.007 53.050 -0.058 0.000 0.852 200 N CB -0.159 38.300 38.487 -0.047 0.000 1.003 200 N HN 0.334 nan 8.380 nan 0.000 0.424 201 L N 1.720 122.902 121.223 -0.068 0.000 2.012 201 L HA -0.129 4.211 4.340 0.000 0.000 0.210 201 L C 1.900 178.764 176.870 -0.011 0.000 1.073 201 L CA 1.698 56.514 54.840 -0.039 0.000 0.748 201 L CB -0.768 41.280 42.059 -0.020 0.000 0.891 201 L HN 0.256 nan 8.230 nan 0.000 0.431 202 I N -0.923 119.632 120.570 -0.026 0.000 2.315 202 I HA -0.317 3.853 4.170 0.000 0.000 0.248 202 I C 2.505 178.702 176.117 0.133 0.000 1.117 202 I CA 1.074 62.425 61.300 0.085 0.000 1.404 202 I CB -0.445 37.514 38.000 -0.069 0.000 1.071 202 I HN 0.381 nan 8.210 nan 0.000 0.419 203 H N 1.270 120.290 119.070 -0.083 0.000 2.389 203 H HA -0.124 4.432 4.556 0.000 0.000 0.299 203 H C 2.134 177.423 175.328 -0.065 0.000 1.081 203 H CA 1.699 57.705 56.048 -0.070 0.000 1.345 203 H CB 0.013 29.711 29.762 -0.107 0.000 1.393 203 H HN 0.334 nan 8.280 nan 0.000 0.520 204 Q N -0.395 119.326 119.800 -0.132 0.000 2.245 204 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 204 Q C 1.843 177.711 176.000 -0.220 0.000 0.955 204 Q CA 0.993 56.667 55.803 -0.215 0.000 0.870 204 Q CB 0.340 28.988 28.738 -0.149 0.000 0.945 204 Q HN 0.428 nan 8.270 nan 0.000 0.461 205 K N -1.022 119.227 120.400 -0.252 0.000 2.244 205 K HA 0.030 4.350 4.320 0.000 0.000 0.200 205 K C 0.647 176.815 176.600 -0.720 0.000 1.052 205 K CA 0.697 56.663 56.287 -0.534 0.000 0.980 205 K CB 0.535 32.580 32.500 -0.759 0.000 0.838 205 K HN 0.152 nan 8.250 nan 0.000 0.481 206 Y N -0.290 120.001 120.300 -0.016 0.000 2.471 206 Y HA 0.265 4.815 4.550 0.000 0.000 0.249 206 Y C 0.952 176.868 175.900 0.027 0.000 1.116 206 Y CA -0.021 58.081 58.100 0.003 0.000 1.240 206 Y CB 1.156 39.621 38.460 0.009 0.000 1.251 206 Y HN 0.169 nan 8.280 nan 0.000 0.527 207 G N 1.219 110.106 108.800 0.144 0.000 2.584 207 G HA2 -0.262 3.698 3.960 0.000 0.000 0.229 207 G HA3 -0.262 3.698 3.960 0.000 0.000 0.229 207 G C -0.460 174.612 174.900 0.287 0.000 1.320 207 G CA -0.745 44.480 45.100 0.209 0.000 0.891 207 G HN 0.144 nan 8.290 nan 0.000 0.573 208 K N 0.480 121.000 120.400 0.200 0.000 2.382 208 K HA 0.474 4.794 4.320 0.000 0.000 0.275 208 K C 1.015 177.663 176.600 0.079 0.000 1.009 208 K CA 0.572 56.907 56.287 0.081 0.000 0.970 208 K CB 0.550 33.076 32.500 0.044 0.000 0.934 208 K HN 0.656 nan 8.250 nan 0.000 0.479 209 I N -0.715 119.893 120.570 0.063 0.000 3.217 209 I HA 0.392 4.562 4.170 0.000 0.000 0.308 209 I C 0.243 176.396 176.117 0.060 0.000 1.091 209 I CA -0.860 60.484 61.300 0.074 0.000 1.013 209 I CB 1.716 39.781 38.000 0.108 0.000 1.250 209 I HN 0.601 nan 8.210 nan 0.000 0.496 210 N N 1.392 120.124 118.700 0.053 0.000 2.142 210 N HA 0.293 5.033 4.740 0.000 0.000 0.233 210 N C -0.920 174.608 175.510 0.030 0.000 1.335 210 N CA -0.203 52.870 53.050 0.039 0.000 0.837 210 N CB 0.688 39.191 38.487 0.027 0.000 1.238 210 N HN 0.735 nan 8.380 nan 0.000 0.501 211 M N 1.269 120.891 119.600 0.037 0.000 2.277 211 M HA 0.382 4.862 4.480 0.000 0.000 0.282 211 M C -2.056 174.254 176.300 0.016 0.000 1.074 211 M CA -0.751 54.558 55.300 0.015 0.000 0.954 211 M CB 3.006 35.606 32.600 0.001 0.000 1.672 211 M HN 0.008 nan 8.290 nan 0.000 0.471 212 L N 4.299 125.508 121.223 -0.023 0.000 2.409 212 L HA 0.791 5.131 4.340 0.000 0.000 0.272 212 L C -1.717 175.085 176.870 -0.114 0.000 0.980 212 L CA -0.555 54.236 54.840 -0.082 0.000 0.826 212 L CB 2.097 44.087 42.059 -0.116 0.000 1.268 212 L HN 0.507 nan 8.230 nan 0.000 0.407 213 V N 4.887 124.693 119.914 -0.181 0.000 2.409 213 V HA 0.376 4.496 4.120 0.000 0.000 0.291 213 V C -0.672 175.308 176.094 -0.192 0.000 1.020 213 V CA -0.602 61.605 62.300 -0.156 0.000 0.848 213 V CB 1.324 33.056 31.823 -0.152 0.000 0.990 213 V HN 0.772 nan 8.190 nan 0.000 0.430 214 H N 3.882 122.838 119.070 -0.190 0.000 2.641 214 H HA 0.396 4.952 4.556 0.000 0.000 0.295 214 H C -0.225 175.028 175.328 -0.126 0.000 1.070 214 H CA 0.028 55.977 56.048 -0.165 0.000 1.257 214 H CB 1.620 31.311 29.762 -0.117 0.000 1.393 214 H HN 0.596 nan 8.280 nan 0.000 0.464 215 S N 6.671 122.228 115.700 -0.238 0.000 2.668 215 S HA 0.269 4.739 4.470 0.000 0.000 0.244 215 S C -0.834 173.658 174.600 -0.181 0.000 1.140 215 S CA -0.678 57.445 58.200 -0.129 0.000 1.134 215 S CB -0.887 62.245 63.200 -0.113 0.000 0.954 215 S HN 0.628 nan 8.310 nan 0.000 0.490 216 L N -0.620 120.425 121.223 -0.297 0.000 2.350 216 L HA 1.131 5.471 4.340 0.000 0.000 0.260 216 L C -0.759 176.028 176.870 -0.139 0.000 1.015 216 L CA -0.926 53.756 54.840 -0.264 0.000 0.821 216 L CB 1.628 43.464 42.059 -0.372 0.000 1.370 216 L HN 0.065 nan 8.230 nan 0.000 0.416 217 A N 1.275 124.004 122.820 -0.151 0.000 2.612 217 A HA 0.819 5.140 4.320 0.000 0.000 0.293 217 A C -1.584 175.887 177.584 -0.189 0.000 1.075 217 A CA -0.534 51.442 52.037 -0.101 0.000 0.680 217 A CB 1.690 20.671 19.000 -0.033 0.000 1.279 217 A HN 0.929 nan 8.150 nan 0.000 0.411 218 N N -0.705 117.893 118.700 -0.170 0.000 2.666 218 N HA 0.540 5.280 4.740 0.000 0.000 0.260 218 N C -1.381 174.046 175.510 -0.139 0.000 1.077 218 N CA 0.085 53.018 53.050 -0.194 0.000 1.026 218 N CB 1.706 40.018 38.487 -0.292 0.000 1.653 218 N HN 1.282 nan 8.380 nan 0.000 0.533 219 A N 2.935 125.686 122.820 -0.115 0.000 2.530 219 A HA 0.298 4.618 4.320 0.000 0.000 0.279 219 A C 0.483 178.034 177.584 -0.055 0.000 1.109 219 A CA -0.553 51.426 52.037 -0.095 0.000 0.763 219 A CB 1.051 19.969 19.000 -0.137 0.000 1.257 219 A HN 0.743 nan 8.150 nan 0.000 0.424 220 K N 0.938 121.322 120.400 -0.025 0.000 2.103 220 K HA -0.137 4.183 4.320 0.000 0.000 0.207 220 K C 0.500 177.099 176.600 -0.001 0.000 1.048 220 K CA 1.783 58.071 56.287 0.002 0.000 0.930 220 K CB 0.175 32.685 32.500 0.017 0.000 0.716 220 K HN 0.795 nan 8.250 nan 0.000 0.444 221 E N 0.709 120.905 120.200 -0.006 0.000 2.411 221 E HA -0.002 4.348 4.350 0.000 0.000 0.204 221 E C 0.893 177.483 176.600 -0.017 0.000 1.059 221 E CA -0.215 56.185 56.400 -0.001 0.000 1.112 221 E CB 0.677 30.387 29.700 0.016 0.000 1.168 221 E HN -0.001 nan 8.360 nan 0.000 0.445 222 V N 0.881 120.770 119.914 -0.042 0.000 2.568 222 V HA -0.318 3.802 4.120 0.000 0.000 0.253 222 V C 1.776 177.848 176.094 -0.038 0.000 1.072 222 V CA 1.986 64.242 62.300 -0.073 0.000 1.084 222 V CB -0.111 31.650 31.823 -0.104 0.000 0.676 222 V HN 0.407 nan 8.190 nan 0.000 0.469 223 Q N -0.506 119.286 119.800 -0.014 0.000 2.436 223 Q HA -0.009 4.331 4.340 0.000 0.000 0.209 223 Q C 0.534 176.539 176.000 0.009 0.000 0.965 223 Q CA 0.616 56.419 55.803 0.001 0.000 0.910 223 Q CB 0.116 28.858 28.738 0.006 0.000 0.980 223 Q HN 0.575 nan 8.270 nan 0.000 0.491 224 K N 1.911 122.316 120.400 0.009 0.000 2.138 224 K HA 0.123 4.443 4.320 0.000 0.000 0.263 224 K C -0.764 175.850 176.600 0.023 0.000 0.965 224 K CA -0.562 55.735 56.287 0.016 0.000 0.868 224 K CB 1.085 33.595 32.500 0.017 0.000 1.083 224 K HN 0.074 nan 8.250 nan 0.000 0.443 225 D N 1.217 121.634 120.400 0.028 0.000 2.368 225 D HA -0.081 4.559 4.640 0.000 0.000 0.240 225 D C 1.183 177.507 176.300 0.041 0.000 1.169 225 D CA -0.563 53.460 54.000 0.038 0.000 0.906 225 D CB 0.720 41.541 40.800 0.035 0.000 1.187 225 D HN 0.242 nan 8.370 nan 0.000 0.435 226 L N 0.811 122.067 121.223 0.055 0.000 2.021 226 L HA -0.210 4.130 4.340 0.000 0.000 0.215 226 L C 2.127 179.018 176.870 0.036 0.000 1.074 226 L CA 1.558 56.438 54.840 0.067 0.000 0.760 226 L CB -0.459 41.648 42.059 0.081 0.000 0.889 226 L HN 0.702 nan 8.230 nan 0.000 0.433 227 L N -0.197 121.039 121.223 0.021 0.000 2.079 227 L HA -0.261 4.079 4.340 0.000 0.000 0.210 227 L C 1.035 177.903 176.870 -0.004 0.000 1.081 227 L CA 1.868 56.710 54.840 0.002 0.000 0.752 227 L CB -0.266 41.796 42.059 0.005 0.000 0.896 227 L HN 0.456 nan 8.230 nan 0.000 0.433 228 N N -1.360 117.344 118.700 0.007 0.000 2.279 228 N HA 0.048 4.788 4.740 0.000 0.000 0.226 228 N C -0.428 175.088 175.510 0.011 0.000 1.126 228 N CA -0.145 52.908 53.050 0.005 0.000 0.846 228 N CB 0.585 39.077 38.487 0.008 0.000 1.050 228 N HN 0.068 nan 8.380 nan 0.000 0.502 229 T N 0.273 114.838 114.554 0.018 0.000 2.909 229 T HA 0.283 4.633 4.350 0.000 0.000 0.289 229 T C 0.637 175.347 174.700 0.017 0.000 1.005 229 T CA -0.650 61.473 62.100 0.037 0.000 1.084 229 T CB 1.049 69.972 68.868 0.091 0.000 0.975 229 T HN 0.209 nan 8.240 nan 0.000 0.509 230 S N 2.391 118.108 115.700 0.029 0.000 2.652 230 S HA 0.334 4.804 4.470 0.000 0.000 0.270 230 S C 1.333 175.950 174.600 0.028 0.000 1.243 230 S CA -0.918 57.290 58.200 0.014 0.000 0.999 230 S CB 1.115 64.326 63.200 0.018 0.000 0.973 230 S HN 0.761 nan 8.310 nan 0.000 0.544 231 R N 0.901 121.401 120.500 0.000 0.000 2.081 231 R HA -0.116 4.224 4.340 0.000 0.000 0.235 231 R C 2.289 178.638 176.300 0.082 0.000 1.131 231 R CA 1.745 57.853 56.100 0.013 0.000 0.960 231 R CB -0.391 29.902 30.300 -0.011 0.000 0.856 231 R HN 0.847 nan 8.270 nan 0.000 0.436 232 K N -0.615 119.817 120.400 0.054 0.000 2.057 232 K HA -0.101 4.219 4.320 0.000 0.000 0.207 232 K C 1.925 178.564 176.600 0.064 0.000 1.049 232 K CA 1.724 58.042 56.287 0.052 0.000 0.931 232 K CB -0.354 32.165 32.500 0.032 0.000 0.714 232 K HN 0.330 nan 8.250 nan 0.000 0.440 233 G N -0.086 108.756 108.800 0.069 0.000 2.402 233 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 233 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 233 G C 1.397 176.353 174.900 0.094 0.000 1.162 233 G CA 0.798 45.936 45.100 0.064 0.000 0.777 233 G HN 0.455 nan 8.290 nan 0.000 0.539 234 Y N 1.088 121.379 120.300 -0.013 0.000 2.114 234 Y HA -0.040 4.510 4.550 0.000 0.000 0.284 234 Y C 2.595 178.489 175.900 -0.010 0.000 1.143 234 Y CA 1.450 59.542 58.100 -0.013 0.000 1.135 234 Y CB -0.194 38.262 38.460 -0.007 0.000 0.980 234 Y HN 0.081 nan 8.280 nan 0.000 0.499 235 L N 0.042 121.383 121.223 0.196 0.000 2.191 235 L HA -0.204 4.136 4.340 0.000 0.000 0.212 235 L C 2.033 178.899 176.870 -0.007 0.000 1.103 235 L CA 1.778 56.664 54.840 0.078 0.000 0.769 235 L CB -0.600 41.517 42.059 0.097 0.000 0.908 235 L HN 0.318 nan 8.230 nan 0.000 0.438 236 D N 0.013 120.413 120.400 -0.001 0.000 2.144 236 D HA -0.159 4.481 4.640 0.000 0.000 0.200 236 D C 2.198 178.461 176.300 -0.062 0.000 0.978 236 D CA 1.184 55.168 54.000 -0.027 0.000 0.833 236 D CB 0.209 41.002 40.800 -0.011 0.000 0.961 236 D HN 0.247 nan 8.370 nan 0.000 0.470 237 A N 0.092 122.859 122.820 -0.088 0.000 1.873 237 A HA -0.072 4.248 4.320 0.000 0.000 0.215 237 A C 2.314 179.820 177.584 -0.130 0.000 1.186 237 A CA 0.917 52.878 52.037 -0.126 0.000 0.616 237 A CB -0.842 18.058 19.000 -0.167 0.000 0.823 237 A HN 0.359 nan 8.150 nan 0.000 0.442 238 L N -0.751 120.371 121.223 -0.170 0.000 2.141 238 L HA -0.126 4.214 4.340 0.000 0.000 0.209 238 L C 2.922 179.784 176.870 -0.013 0.000 1.094 238 L CA 1.353 56.121 54.840 -0.121 0.000 0.763 238 L CB -0.281 41.676 42.059 -0.171 0.000 0.908 238 L HN 0.517 nan 8.230 nan 0.000 0.437 239 S N -0.158 115.533 115.700 -0.014 0.000 2.355 239 S HA -0.176 4.294 4.470 0.000 0.000 0.222 239 S C 2.012 176.641 174.600 0.049 0.000 1.031 239 S CA 1.441 59.661 58.200 0.033 0.000 0.993 239 S CB 0.109 63.294 63.200 -0.024 0.000 0.859 239 S HN 0.221 nan 8.310 nan 0.000 0.453 240 K N 0.990 121.374 120.400 -0.026 0.000 2.076 240 K HA 0.240 4.561 4.320 0.000 0.000 0.204 240 K C 2.358 178.948 176.600 -0.017 0.000 1.051 240 K CA 1.418 57.667 56.287 -0.063 0.000 0.949 240 K CB -0.349 32.063 32.500 -0.147 0.000 0.726 240 K HN 0.254 nan 8.250 nan 0.000 0.443 241 S N -0.337 115.354 115.700 -0.015 0.000 2.446 241 S HA 0.064 4.535 4.470 0.000 0.000 0.225 241 S C 1.585 176.219 174.600 0.057 0.000 1.016 241 S CA 0.771 58.991 58.200 0.033 0.000 0.943 241 S CB 0.196 63.385 63.200 -0.018 0.000 0.786 241 S HN 0.132 nan 8.310 nan 0.000 0.508 242 S N -0.201 115.515 115.700 0.027 0.000 2.877 242 S HA 0.203 4.673 4.470 0.000 0.000 0.230 242 S C 1.435 176.035 174.600 0.001 0.000 0.999 242 S CA -0.236 57.958 58.200 -0.011 0.000 0.866 242 S CB -0.640 62.557 63.200 -0.005 0.000 0.819 242 S HN 0.470 nan 8.310 nan 0.000 0.607 243 Y N 3.885 124.181 120.300 -0.006 0.000 2.207 243 Y HA -0.231 4.319 4.550 0.000 0.000 0.287 243 Y C 2.620 178.559 175.900 0.065 0.000 1.156 243 Y CA 1.558 59.671 58.100 0.022 0.000 1.182 243 Y CB -0.606 37.868 38.460 0.024 0.000 0.979 243 Y HN 0.393 nan 8.280 nan 0.000 0.521 244 S N -0.278 115.484 115.700 0.103 0.000 2.407 244 S HA -0.275 4.195 4.470 0.000 0.000 0.235 244 S C 1.951 176.618 174.600 0.112 0.000 1.036 244 S CA 1.524 59.817 58.200 0.154 0.000 1.013 244 S CB -1.131 62.212 63.200 0.238 0.000 0.820 244 S HN 0.484 nan 8.310 nan 0.000 0.476 245 L N 1.466 122.661 121.223 -0.047 0.000 2.044 245 L HA 0.207 4.547 4.340 0.000 0.000 0.205 245 L C 2.238 179.011 176.870 -0.162 0.000 1.075 245 L CA 1.382 56.114 54.840 -0.180 0.000 0.747 245 L CB -0.611 41.158 42.059 -0.484 0.000 0.903 245 L HN 0.344 nan 8.230 nan 0.000 0.435 246 I N -1.128 119.270 120.570 -0.287 0.000 2.179 246 I HA -0.300 3.870 4.170 0.000 0.000 0.242 246 I C 2.658 178.606 176.117 -0.281 0.000 1.088 246 I CA 1.579 62.689 61.300 -0.316 0.000 1.357 246 I CB -0.531 37.183 38.000 -0.476 0.000 1.051 246 I HN 0.336 nan 8.210 nan 0.000 0.409 247 S N 0.798 116.265 115.700 -0.388 0.000 2.382 247 S HA -0.114 4.356 4.470 0.000 0.000 0.228 247 S C 2.077 176.826 174.600 0.249 0.000 1.027 247 S CA 1.132 59.320 58.200 -0.020 0.000 0.991 247 S CB -0.248 63.038 63.200 0.142 0.000 0.823 247 S HN 0.312 nan 8.310 nan 0.000 0.469 248 L N 0.519 121.863 121.223 0.202 0.000 2.083 248 L HA -0.151 4.189 4.340 0.000 0.000 0.209 248 L C 2.666 179.683 176.870 0.245 0.000 1.083 248 L CA 1.184 56.191 54.840 0.278 0.000 0.752 248 L CB -0.559 41.566 42.059 0.110 0.000 0.899 248 L HN 0.477 nan 8.230 nan 0.000 0.433 249 C N -0.535 118.814 119.300 0.081 0.000 2.453 249 C HA -0.180 4.280 4.460 0.000 0.000 0.277 249 C C 2.840 177.823 174.990 -0.012 0.000 1.262 249 C CA 0.854 59.885 59.018 0.023 0.000 1.718 249 C CB -0.602 27.115 27.740 -0.038 0.000 2.031 249 C HN 0.456 nan 8.230 nan 0.000 0.480 250 K N -0.491 119.874 120.400 -0.059 0.000 2.063 250 K HA -0.194 4.126 4.320 0.000 0.000 0.208 250 K C 1.722 178.161 176.600 -0.267 0.000 1.048 250 K CA 1.970 58.133 56.287 -0.207 0.000 0.928 250 K CB -0.269 32.043 32.500 -0.313 0.000 0.713 250 K HN 0.591 nan 8.250 nan 0.000 0.442 251 Y N -1.152 119.191 120.300 0.071 0.000 2.314 251 Y HA 0.022 4.572 4.550 0.000 0.000 0.294 251 Y C 1.686 177.553 175.900 -0.055 0.000 1.119 251 Y CA 0.741 58.858 58.100 0.028 0.000 1.179 251 Y CB -0.007 38.503 38.460 0.083 0.000 1.025 251 Y HN -0.010 nan 8.280 nan 0.000 0.541 252 F N -2.022 117.964 119.950 0.060 0.000 2.710 252 F HA -0.045 4.482 4.527 0.000 0.000 0.298 252 F C 2.166 177.895 175.800 -0.119 0.000 1.137 252 F CA 0.283 58.269 58.000 -0.022 0.000 1.444 252 F CB -0.135 38.872 39.000 0.012 0.000 1.111 252 F HN -0.182 nan 8.300 nan 0.000 0.580 253 V N 0.555 120.436 119.914 -0.054 0.000 2.759 253 V HA -0.283 3.838 4.120 0.000 0.000 0.256 253 V C 1.231 177.151 176.094 -0.291 0.000 1.080 253 V CA 2.044 64.170 62.300 -0.289 0.000 1.101 253 V CB -0.519 30.927 31.823 -0.630 0.000 0.698 253 V HN 0.326 nan 8.190 nan 0.000 0.477 254 N N 0.125 118.697 118.700 -0.213 0.000 2.422 254 N HA 0.115 4.855 4.740 0.000 0.000 0.181 254 N C 1.253 176.612 175.510 -0.251 0.000 1.080 254 N CA 1.151 54.091 53.050 -0.183 0.000 0.893 254 N CB 0.057 38.459 38.487 -0.141 0.000 0.973 254 N HN 0.747 nan 8.380 nan 0.000 0.456 255 I N -3.684 116.723 120.570 -0.270 0.000 4.025 255 I HA 0.361 4.531 4.170 0.000 0.000 0.336 255 I C -0.348 175.680 176.117 -0.147 0.000 1.390 255 I CA -0.171 60.913 61.300 -0.360 0.000 1.099 255 I CB 0.190 37.928 38.000 -0.435 0.000 1.049 255 I HN -0.146 nan 8.210 nan 0.000 0.394 256 M N 1.846 121.397 119.600 -0.082 0.000 2.336 256 M HA 0.467 4.947 4.480 0.000 0.000 0.342 256 M C -0.250 176.044 176.300 -0.009 0.000 1.128 256 M CA -0.415 54.877 55.300 -0.014 0.000 1.016 256 M CB 2.125 34.731 32.600 0.011 0.000 1.665 256 M HN 0.028 nan 8.290 nan 0.000 0.445 257 K N 2.181 122.589 120.400 0.014 0.000 2.138 257 K HA 0.372 4.692 4.320 0.000 0.000 0.251 257 K C -2.429 174.191 176.600 0.034 0.000 1.015 257 K CA -1.488 54.813 56.287 0.024 0.000 0.917 257 K CB 0.027 32.544 32.500 0.027 0.000 1.021 257 K HN 0.263 nan 8.250 nan 0.000 0.485 258 P HA -0.038 nan 4.420 nan 0.000 0.269 258 P C -0.863 176.460 177.300 0.037 0.000 1.215 258 P CA 0.394 63.524 63.100 0.050 0.000 0.780 258 P CB 0.470 32.195 31.700 0.043 0.000 0.898 259 Q N -1.961 117.862 119.800 0.038 0.000 2.460 259 Q HA -0.160 4.180 4.340 0.000 0.000 0.248 259 Q C -0.090 175.924 176.000 0.023 0.000 0.847 259 Q CA 0.470 56.288 55.803 0.027 0.000 1.214 259 Q CB -2.255 26.495 28.738 0.020 0.000 1.523 259 Q HN 0.428 nan 8.270 nan 0.000 0.602 260 S N -0.155 115.561 115.700 0.027 0.000 2.608 260 S HA 0.441 4.911 4.470 0.000 0.000 0.261 260 S C 0.113 174.722 174.600 0.015 0.000 1.314 260 S CA -0.222 57.990 58.200 0.021 0.000 0.992 260 S CB 1.695 64.910 63.200 0.024 0.000 0.935 260 S HN 0.312 nan 8.310 nan 0.000 0.564 261 S N 0.156 115.860 115.700 0.007 0.000 2.536 261 S HA 0.719 5.189 4.470 0.000 0.000 0.287 261 S C -1.172 173.421 174.600 -0.011 0.000 1.101 261 S CA -0.738 57.461 58.200 -0.002 0.000 0.950 261 S CB 0.296 63.493 63.200 -0.006 0.000 1.056 261 S HN 0.527 nan 8.310 nan 0.000 0.481 262 I N 4.954 125.514 120.570 -0.018 0.000 2.608 262 I HA 0.627 4.797 4.170 0.000 0.000 0.295 262 I C -0.584 175.510 176.117 -0.037 0.000 1.049 262 I CA -0.958 60.322 61.300 -0.032 0.000 1.063 262 I CB 1.953 39.932 38.000 -0.035 0.000 1.248 262 I HN 0.717 nan 8.210 nan 0.000 0.424 263 I N 2.060 122.603 120.570 -0.044 0.000 2.994 263 I HA 0.823 4.993 4.170 0.000 0.000 0.306 263 I C -0.652 175.444 176.117 -0.035 0.000 1.195 263 I CA -0.328 60.945 61.300 -0.044 0.000 1.001 263 I CB 2.473 40.445 38.000 -0.046 0.000 1.244 263 I HN 0.620 nan 8.210 nan 0.000 0.437 264 S N 4.501 120.179 115.700 -0.038 0.000 2.697 264 S HA 0.740 5.210 4.470 0.000 0.000 0.289 264 S C -1.252 173.339 174.600 -0.014 0.000 1.149 264 S CA -0.909 57.289 58.200 -0.003 0.000 0.850 264 S CB 1.967 65.105 63.200 -0.103 0.000 1.151 264 S HN 0.649 nan 8.310 nan 0.000 0.491 265 L N 1.586 122.824 121.223 0.026 0.000 2.322 265 L HA 0.701 5.042 4.340 0.000 0.000 0.281 265 L C 0.393 177.283 176.870 0.035 0.000 1.014 265 L CA -0.126 54.708 54.840 -0.009 0.000 0.815 265 L CB 1.381 43.424 42.059 -0.028 0.000 1.247 265 L HN 1.064 nan 8.230 nan 0.000 0.421 266 T N 2.075 116.648 114.554 0.032 0.000 2.773 266 T HA 0.639 4.989 4.350 0.000 0.000 0.278 266 T C -1.746 173.049 174.700 0.159 0.000 1.011 266 T CA -0.284 61.868 62.100 0.087 0.000 1.014 266 T CB 1.747 70.641 68.868 0.044 0.000 1.293 266 T HN 0.381 nan 8.240 nan 0.000 0.554 267 Y N 0.225 120.524 120.300 -0.000 0.000 2.504 267 Y HA 0.412 4.962 4.550 0.000 0.000 0.344 267 Y C 0.662 176.539 175.900 -0.039 0.000 1.023 267 Y CA -1.061 57.010 58.100 -0.049 0.000 1.020 267 Y CB 1.401 39.770 38.460 -0.151 0.000 1.282 267 Y HN 0.920 nan 8.280 nan 0.000 0.454 268 H N 3.744 122.375 119.070 -0.733 0.000 2.539 268 H HA -0.088 4.468 4.556 0.000 0.000 0.292 268 H C 1.607 176.567 175.328 -0.614 0.000 1.069 268 H CA 1.765 57.448 56.048 -0.609 0.000 1.244 268 H CB 0.096 29.531 29.762 -0.544 0.000 1.365 268 H HN 0.696 nan 8.280 nan 0.000 0.575 269 A N -0.492 121.799 122.820 -0.883 0.000 2.216 269 A HA -0.107 4.213 4.320 0.000 0.000 0.214 269 A C 2.477 179.922 177.584 -0.232 0.000 1.160 269 A CA 1.211 52.938 52.037 -0.516 0.000 0.725 269 A CB -0.600 18.109 19.000 -0.486 0.000 0.784 269 A HN 0.613 nan 8.150 nan 0.000 0.472 270 S N -1.244 114.339 115.700 -0.195 0.000 2.414 270 S HA -0.093 4.377 4.470 0.000 0.000 0.227 270 S C 1.732 176.253 174.600 -0.132 0.000 1.022 270 S CA 0.934 59.086 58.200 -0.079 0.000 0.958 270 S CB -0.125 63.057 63.200 -0.030 0.000 0.797 270 S HN 0.535 nan 8.310 nan 0.000 0.493 271 Q N 0.615 120.261 119.800 -0.257 0.000 2.349 271 Q HA 0.369 4.710 4.340 0.000 0.000 0.209 271 Q C 0.010 175.818 176.000 -0.320 0.000 0.920 271 Q CA 0.824 56.471 55.803 -0.260 0.000 0.901 271 Q CB 0.160 28.749 28.738 -0.249 0.000 1.021 271 Q HN 0.414 nan 8.270 nan 0.000 0.519 272 K N 0.634 120.736 120.400 -0.497 0.000 2.385 272 K HA 0.375 4.695 4.320 0.000 0.000 0.248 272 K C -0.653 175.797 176.600 -0.250 0.000 0.955 272 K CA -0.830 55.244 56.287 -0.356 0.000 0.816 272 K CB 2.754 34.995 32.500 -0.433 0.000 1.250 272 K HN -0.036 nan 8.250 nan 0.000 0.434 273 V N 1.065 120.901 119.914 -0.130 0.000 2.530 273 V HA 0.454 4.574 4.120 0.000 0.000 0.282 273 V C -0.314 175.756 176.094 -0.040 0.000 1.048 273 V CA -0.471 61.792 62.300 -0.063 0.000 0.997 273 V CB 1.060 32.872 31.823 -0.019 0.000 0.987 273 V HN 0.464 nan 8.190 nan 0.000 0.477 274 V N 4.864 124.780 119.914 0.003 0.000 2.409 274 V HA 0.728 4.848 4.120 0.000 0.000 0.290 274 V C -2.621 173.538 176.094 0.109 0.000 1.017 274 V CA -1.989 60.341 62.300 0.051 0.000 0.841 274 V CB 1.083 32.950 31.823 0.074 0.000 1.003 274 V HN 0.894 nan 8.190 nan 0.000 0.426 275 P HA 0.564 nan 4.420 nan 0.000 0.271 275 P C 0.989 178.358 177.300 0.115 0.000 1.216 275 P CA 1.346 64.499 63.100 0.090 0.000 0.771 275 P CB 1.239 32.975 31.700 0.060 0.000 0.864 276 G N 1.826 110.699 108.800 0.122 0.000 2.278 276 G HA2 -0.270 3.690 3.960 0.000 0.000 0.210 276 G HA3 -0.270 3.690 3.960 0.000 0.000 0.210 276 G C -0.104 174.899 174.900 0.172 0.000 1.000 276 G CA -0.517 44.657 45.100 0.122 0.000 0.635 276 G HN 0.506 nan 8.290 nan 0.000 0.495 277 Y N 3.331 123.671 120.300 0.065 0.000 2.736 277 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 277 Y C 1.151 177.088 175.900 0.061 0.000 1.301 277 Y CA 0.058 58.203 58.100 0.074 0.000 1.676 277 Y CB -0.200 38.343 38.460 0.138 0.000 1.725 277 Y HN 0.372 nan 8.280 nan 0.000 0.466 278 G N 0.223 109.010 108.800 -0.021 0.000 2.641 278 G HA2 0.439 4.399 3.960 0.000 0.000 0.239 278 G HA3 0.439 4.399 3.960 0.000 0.000 0.239 278 G C 0.820 175.667 174.900 -0.088 0.000 1.402 278 G CA -0.434 44.653 45.100 -0.022 0.000 1.046 278 G HN 0.894 nan 8.290 nan 0.000 0.565 279 G N -2.134 106.654 108.800 -0.020 0.000 2.189 279 G HA2 0.223 4.183 3.960 0.000 0.000 0.267 279 G HA3 0.223 4.183 3.960 0.000 0.000 0.267 279 G C 1.461 176.357 174.900 -0.006 0.000 0.975 279 G CA 1.265 46.355 45.100 -0.016 0.000 0.644 279 G HN 2.536 nan 8.290 nan 0.000 0.537 280 G N -1.616 107.191 108.800 0.011 0.000 2.131 280 G HA2 -0.179 3.781 3.960 0.000 0.000 0.223 280 G HA3 -0.179 3.781 3.960 0.000 0.000 0.223 280 G C 1.074 175.888 174.900 -0.143 0.000 0.990 280 G CA 1.043 46.125 45.100 -0.029 0.000 0.671 280 G HN 0.592 nan 8.290 nan 0.000 0.521 281 M N 1.359 120.850 119.600 -0.182 0.000 2.175 281 M HA -0.036 4.444 4.480 0.000 0.000 0.264 281 M C 2.848 179.156 176.300 0.015 0.000 1.063 281 M CA 2.286 57.427 55.300 -0.264 0.000 1.119 281 M CB -1.102 30.998 32.600 -0.833 0.000 1.377 281 M HN 0.716 nan 8.290 nan 0.000 0.415 282 S N -0.484 115.308 115.700 0.154 0.000 2.383 282 S HA -0.086 4.384 4.470 0.000 0.000 0.227 282 S C 2.010 176.686 174.600 0.127 0.000 1.026 282 S CA 1.563 59.942 58.200 0.298 0.000 0.981 282 S CB -0.623 62.740 63.200 0.273 0.000 0.818 282 S HN 0.416 nan 8.310 nan 0.000 0.472 283 S N 2.893 118.625 115.700 0.054 0.000 2.356 283 S HA 0.087 4.557 4.470 0.000 0.000 0.223 283 S C 2.378 176.948 174.600 -0.050 0.000 1.032 283 S CA 1.025 59.225 58.200 0.000 0.000 1.005 283 S CB -0.969 62.183 63.200 -0.080 0.000 0.867 283 S HN 0.785 nan 8.310 nan 0.000 0.449 284 A N 2.119 124.885 122.820 -0.090 0.000 1.940 284 A HA -0.133 4.187 4.320 0.000 0.000 0.219 284 A C 2.082 179.665 177.584 -0.001 0.000 1.176 284 A CA 1.324 53.319 52.037 -0.071 0.000 0.631 284 A CB -0.344 18.604 19.000 -0.086 0.000 0.814 284 A HN 0.229 nan 8.150 nan 0.000 0.446 285 K N -0.123 120.315 120.400 0.062 0.000 2.103 285 K HA 0.058 4.379 4.320 0.000 0.000 0.204 285 K C 2.243 178.864 176.600 0.036 0.000 1.052 285 K CA 1.211 57.546 56.287 0.080 0.000 0.945 285 K CB -0.832 31.769 32.500 0.168 0.000 0.722 285 K HN 0.448 nan 8.250 nan 0.000 0.443 286 A N 1.602 124.440 122.820 0.031 0.000 1.877 286 A HA -0.099 4.221 4.320 0.000 0.000 0.216 286 A C 2.437 180.024 177.584 0.005 0.000 1.186 286 A CA 2.170 54.215 52.037 0.012 0.000 0.620 286 A CB -0.679 18.331 19.000 0.017 0.000 0.822 286 A HN 0.282 nan 8.150 nan 0.000 0.443 287 A N -0.505 122.316 122.820 0.002 0.000 1.902 287 A HA -0.063 4.257 4.320 0.000 0.000 0.217 287 A C 2.205 179.782 177.584 -0.012 0.000 1.181 287 A CA 1.663 53.699 52.037 -0.001 0.000 0.623 287 A CB -0.695 18.302 19.000 -0.005 0.000 0.818 287 A HN 0.689 nan 8.150 nan 0.000 0.443 288 L N -0.220 120.988 121.223 -0.024 0.000 2.012 288 L HA -0.212 4.128 4.340 0.000 0.000 0.210 288 L C 2.359 179.202 176.870 -0.044 0.000 1.073 288 L CA 2.418 57.227 54.840 -0.053 0.000 0.748 288 L CB -0.379 41.644 42.059 -0.061 0.000 0.891 288 L HN 0.519 nan 8.230 nan 0.000 0.431 289 E N -1.195 118.991 120.200 -0.023 0.000 2.077 289 E HA -0.229 4.121 4.350 0.000 0.000 0.193 289 E C 2.272 178.862 176.600 -0.016 0.000 0.989 289 E CA 1.337 57.725 56.400 -0.019 0.000 0.800 289 E CB -0.172 29.522 29.700 -0.010 0.000 0.746 289 E HN 0.520 nan 8.360 nan 0.000 0.452 290 S N 0.655 116.349 115.700 -0.010 0.000 2.368 290 S HA -0.168 4.302 4.470 0.000 0.000 0.225 290 S C 1.454 176.054 174.600 -0.001 0.000 1.030 290 S CA 1.450 59.647 58.200 -0.005 0.000 0.999 290 S CB -0.200 63.001 63.200 0.002 0.000 0.844 290 S HN 0.165 nan 8.310 nan 0.000 0.459 291 D N 0.573 120.971 120.400 -0.004 0.000 2.219 291 D HA -0.025 4.615 4.640 0.000 0.000 0.205 291 D C 1.929 178.226 176.300 -0.005 0.000 0.970 291 D CA 1.047 55.047 54.000 0.001 0.000 0.851 291 D CB -0.768 40.021 40.800 -0.017 0.000 0.943 291 D HN 0.384 nan 8.370 nan 0.000 0.488 292 T N 0.586 115.126 114.554 -0.022 0.000 2.788 292 T HA -0.091 4.259 4.350 0.000 0.000 0.268 292 T C 1.986 176.686 174.700 -0.001 0.000 1.044 292 T CA 0.819 62.905 62.100 -0.024 0.000 1.139 292 T CB 0.144 68.991 68.868 -0.036 0.000 0.867 292 T HN 0.169 nan 8.240 nan 0.000 0.454 293 R N 0.222 120.722 120.500 0.001 0.000 2.062 293 R HA 0.009 4.349 4.340 0.000 0.000 0.229 293 R C 2.525 178.838 176.300 0.021 0.000 1.128 293 R CA 0.955 57.058 56.100 0.005 0.000 0.960 293 R CB -0.648 29.646 30.300 -0.010 0.000 0.855 293 R HN 0.231 nan 8.270 nan 0.000 0.432 294 V N 1.751 121.680 119.914 0.025 0.000 2.407 294 V HA -0.217 3.903 4.120 0.000 0.000 0.248 294 V C 2.287 178.443 176.094 0.102 0.000 1.055 294 V CA 1.607 63.934 62.300 0.044 0.000 1.049 294 V CB -0.411 31.460 31.823 0.080 0.000 0.662 294 V HN 0.285 nan 8.190 nan 0.000 0.455 295 L N 0.058 121.346 121.223 0.108 0.000 2.156 295 L HA -0.069 4.271 4.340 0.000 0.000 0.208 295 L C 2.680 179.607 176.870 0.096 0.000 1.095 295 L CA 1.254 56.171 54.840 0.129 0.000 0.770 295 L CB -0.748 41.349 42.059 0.063 0.000 0.914 295 L HN 0.347 nan 8.230 nan 0.000 0.439 296 A N -0.677 122.181 122.820 0.065 0.000 2.019 296 A HA -0.266 4.054 4.320 0.000 0.000 0.219 296 A C 2.143 179.766 177.584 0.065 0.000 1.164 296 A CA 1.403 53.472 52.037 0.053 0.000 0.644 296 A CB -0.647 18.376 19.000 0.038 0.000 0.805 296 A HN 0.493 nan 8.150 nan 0.000 0.449 297 Y N -0.111 120.143 120.300 -0.078 0.000 2.176 297 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 297 Y C 2.486 178.318 175.900 -0.113 0.000 1.122 297 Y CA 1.943 59.958 58.100 -0.143 0.000 1.128 297 Y CB -0.458 37.836 38.460 -0.276 0.000 1.005 297 Y HN 0.453 nan 8.280 nan 0.000 0.509 298 H N 0.060 119.053 119.070 -0.129 0.000 2.357 298 H HA -0.066 4.491 4.556 0.000 0.000 0.301 298 H C 2.375 177.666 175.328 -0.060 0.000 1.082 298 H CA 1.867 57.805 56.048 -0.182 0.000 1.342 298 H CB -0.389 29.381 29.762 0.012 0.000 1.389 298 H HN 0.378 nan 8.280 nan 0.000 0.511 299 L N -0.432 120.885 121.223 0.157 0.000 2.109 299 L HA -0.010 4.331 4.340 0.000 0.000 0.207 299 L C 2.751 179.694 176.870 0.121 0.000 1.086 299 L CA 0.888 55.858 54.840 0.217 0.000 0.760 299 L CB -0.542 41.596 42.059 0.131 0.000 0.910 299 L HN 0.263 nan 8.230 nan 0.000 0.437 300 G N -0.277 108.533 108.800 0.016 0.000 2.414 300 G HA2 -0.183 3.777 3.960 0.000 0.000 0.215 300 G HA3 -0.183 3.777 3.960 0.000 0.000 0.215 300 G C 1.730 176.586 174.900 -0.073 0.000 1.188 300 G CA 0.138 45.229 45.100 -0.015 0.000 0.783 300 G HN 0.100 nan 8.290 nan 0.000 0.537 301 R N 0.748 121.141 120.500 -0.179 0.000 2.066 301 R HA -0.000 4.340 4.340 0.000 0.000 0.232 301 R C 2.290 178.460 176.300 -0.216 0.000 1.131 301 R CA 1.471 57.439 56.100 -0.220 0.000 0.955 301 R CB -1.183 28.881 30.300 -0.394 0.000 0.851 301 R HN 0.518 nan 8.270 nan 0.000 0.432 302 N N -0.907 117.625 118.700 -0.280 0.000 2.251 302 N HA -0.081 4.659 4.740 0.000 0.000 0.181 302 N C 0.762 175.885 175.510 -0.646 0.000 1.019 302 N CA 0.847 53.587 53.050 -0.517 0.000 0.862 302 N CB 0.067 38.093 38.487 -0.769 0.000 0.992 302 N HN 0.227 nan 8.380 nan 0.000 0.429 303 Y N -0.558 119.716 120.300 -0.043 0.000 2.500 303 Y HA 0.314 4.864 4.550 0.000 0.000 0.246 303 Y C -0.007 175.879 175.900 -0.023 0.000 1.146 303 Y CA -0.597 57.486 58.100 -0.028 0.000 1.230 303 Y CB 0.207 38.654 38.460 -0.020 0.000 1.214 303 Y HN -0.131 nan 8.280 nan 0.000 0.526 304 N N 0.742 119.486 118.700 0.074 0.000 2.747 304 N HA -0.191 4.549 4.740 0.000 0.000 0.249 304 N C -1.038 174.511 175.510 0.064 0.000 1.107 304 N CA 0.522 53.600 53.050 0.046 0.000 0.707 304 N CB -1.149 37.358 38.487 0.033 0.000 1.054 304 N HN 0.321 nan 8.380 nan 0.000 0.555 305 I N 0.227 120.850 120.570 0.088 0.000 2.562 305 I HA 0.397 4.567 4.170 0.000 0.000 0.301 305 I C 0.624 176.766 176.117 0.043 0.000 1.003 305 I CA -0.725 60.613 61.300 0.064 0.000 1.127 305 I CB 1.648 39.689 38.000 0.069 0.000 1.304 305 I HN -0.017 nan 8.210 nan 0.000 0.446 306 R N 5.084 125.599 120.500 0.024 0.000 2.720 306 R HA 0.773 5.113 4.340 0.000 0.000 0.272 306 R C -1.027 175.276 176.300 0.006 0.000 0.991 306 R CA -0.921 55.187 56.100 0.015 0.000 1.010 306 R CB 2.520 32.825 30.300 0.008 0.000 1.141 306 R HN 0.530 nan 8.270 nan 0.000 0.494 307 I N 1.350 121.921 120.570 0.001 0.000 2.649 307 I HA 0.331 4.501 4.170 0.000 0.000 0.289 307 I C -1.637 174.471 176.117 -0.016 0.000 1.222 307 I CA -0.504 60.789 61.300 -0.011 0.000 1.046 307 I CB 1.700 39.693 38.000 -0.011 0.000 1.272 307 I HN 0.639 nan 8.210 nan 0.000 0.425 308 N N 3.479 122.164 118.700 -0.026 0.000 2.571 308 N HA 0.503 5.243 4.740 0.000 0.000 0.273 308 N C -1.469 174.018 175.510 -0.039 0.000 1.340 308 N CA -0.503 52.531 53.050 -0.028 0.000 0.789 308 N CB 2.474 40.945 38.487 -0.026 0.000 1.514 308 N HN 0.474 nan 8.380 nan 0.000 0.499 309 T N 0.310 114.840 114.554 -0.039 0.000 2.916 309 T HA 0.598 4.948 4.350 0.000 0.000 0.298 309 T C -0.958 173.715 174.700 -0.046 0.000 1.031 309 T CA -0.531 61.542 62.100 -0.045 0.000 0.993 309 T CB 0.524 69.366 68.868 -0.044 0.000 1.045 309 T HN 0.277 nan 8.240 nan 0.000 0.454 310 I N 3.605 124.139 120.570 -0.059 0.000 2.315 310 I HA 0.326 4.496 4.170 0.000 0.000 0.291 310 I C 0.536 176.611 176.117 -0.070 0.000 1.006 310 I CA -0.589 60.665 61.300 -0.077 0.000 1.265 310 I CB 1.737 39.668 38.000 -0.115 0.000 1.387 310 I HN 0.486 nan 8.210 nan 0.000 0.475 311 S N 5.874 121.542 115.700 -0.053 0.000 2.409 311 S HA 0.588 5.058 4.470 0.000 0.000 0.308 311 S C 0.079 174.660 174.600 -0.031 0.000 1.080 311 S CA -0.603 57.585 58.200 -0.020 0.000 1.081 311 S CB 0.080 63.266 63.200 -0.022 0.000 1.009 311 S HN 0.664 nan 8.310 nan 0.000 0.502 312 A N 4.045 126.847 122.820 -0.029 0.000 2.279 312 A HA 0.800 5.120 4.320 0.000 0.000 0.303 312 A C 0.853 178.513 177.584 0.127 0.000 1.108 312 A CA -0.277 51.723 52.037 -0.061 0.000 0.830 312 A CB 0.311 19.085 19.000 -0.378 0.000 1.106 312 A HN 0.862 nan 8.150 nan 0.000 0.493 313 G N -0.268 108.611 108.800 0.133 0.000 2.563 313 G HA2 0.539 4.499 3.960 0.000 0.000 0.283 313 G HA3 0.539 4.499 3.960 0.000 0.000 0.283 313 G C -2.617 172.405 174.900 0.203 0.000 1.309 313 G CA -1.166 44.043 45.100 0.180 0.000 1.022 313 G HN 0.586 nan 8.290 nan 0.000 0.501 314 P HA 0.373 nan 4.420 nan 0.000 0.271 314 P C -0.937 176.385 177.300 0.037 0.000 1.220 314 P CA -0.252 62.878 63.100 0.049 0.000 0.768 314 P CB 1.179 32.897 31.700 0.030 0.000 0.848 315 L N 2.453 123.652 121.223 -0.039 0.000 2.436 315 L HA 0.402 4.742 4.340 0.000 0.000 0.268 315 L C 0.056 176.832 176.870 -0.156 0.000 0.974 315 L CA -0.662 54.078 54.840 -0.166 0.000 0.826 315 L CB 2.022 43.761 42.059 -0.534 0.000 1.291 315 L HN 0.158 nan 8.230 nan 0.000 0.406 316 K N 3.170 123.496 120.400 -0.124 0.000 2.449 316 K HA 0.232 4.552 4.320 0.000 0.000 0.237 316 K C -0.166 176.366 176.600 -0.113 0.000 1.265 316 K CA -0.029 56.201 56.287 -0.094 0.000 1.193 316 K CB -0.175 32.286 32.500 -0.064 0.000 1.515 316 K HN 0.773 nan 8.250 nan 0.000 0.259 317 S N 0.408 116.028 115.700 -0.133 0.000 2.669 317 S HA 0.179 4.649 4.470 0.000 0.000 0.270 317 S C 1.200 175.755 174.600 -0.075 0.000 1.225 317 S CA -0.888 57.236 58.200 -0.126 0.000 0.991 317 S CB 1.777 64.887 63.200 -0.150 0.000 0.987 317 S HN 0.611 nan 8.310 nan 0.000 0.552 318 R N 0.403 120.868 120.500 -0.059 0.000 2.096 318 R HA -0.161 4.179 4.340 0.000 0.000 0.240 318 R C 2.262 178.551 176.300 -0.019 0.000 1.139 318 R CA 1.726 57.808 56.100 -0.029 0.000 0.952 318 R CB -1.189 29.104 30.300 -0.012 0.000 0.854 318 R HN 0.851 nan 8.270 nan 0.000 0.436 319 A N 0.736 123.542 122.820 -0.023 0.000 1.933 319 A HA -0.068 4.252 4.320 0.000 0.000 0.218 319 A C 2.368 179.939 177.584 -0.021 0.000 1.175 319 A CA 1.564 53.590 52.037 -0.018 0.000 0.628 319 A CB -0.696 18.287 19.000 -0.028 0.000 0.814 319 A HN 0.551 nan 8.150 nan 0.000 0.444 320 A N -0.837 121.964 122.820 -0.032 0.000 2.032 320 A HA -0.146 4.174 4.320 0.000 0.000 0.221 320 A C 2.210 179.783 177.584 -0.018 0.000 1.165 320 A CA 2.349 54.367 52.037 -0.031 0.000 0.645 320 A CB -1.195 17.773 19.000 -0.054 0.000 0.807 320 A HN 0.446 nan 8.150 nan 0.000 0.453 321 T N -0.047 114.497 114.554 -0.017 0.000 2.951 321 T HA 0.105 4.455 4.350 0.000 0.000 0.268 321 T C 2.113 176.813 174.700 -0.001 0.000 1.073 321 T CA 1.058 63.154 62.100 -0.008 0.000 1.134 321 T CB -0.309 68.554 68.868 -0.008 0.000 0.884 321 T HN 0.614 nan 8.240 nan 0.000 0.479 322 A N 1.492 124.311 122.820 -0.001 0.000 2.076 322 A HA 0.053 4.373 4.320 0.000 0.000 0.220 322 A C 1.423 179.006 177.584 -0.001 0.000 1.160 322 A CA 0.698 52.736 52.037 0.001 0.000 0.653 322 A CB -0.849 18.151 19.000 -0.001 0.000 0.801 322 A HN 0.587 nan 8.150 nan 0.000 0.455 323 I N 1.667 122.238 120.570 0.001 0.000 2.397 323 I HA -0.046 4.124 4.170 0.000 0.000 0.291 323 I C 0.504 176.633 176.117 0.020 0.000 1.125 323 I CA -0.236 61.071 61.300 0.012 0.000 1.961 323 I CB -0.795 37.227 38.000 0.037 0.000 1.508 323 I HN 0.246 nan 8.210 nan 0.000 0.886 324 N N 5.332 124.041 118.700 0.014 0.000 2.543 324 N HA 0.015 4.755 4.740 0.000 0.000 0.289 324 N C -0.341 175.182 175.510 0.022 0.000 1.223 324 N CA 0.610 53.669 53.050 0.016 0.000 1.080 324 N CB 0.168 38.662 38.487 0.012 0.000 1.450 324 N HN 0.414 nan 8.380 nan 0.000 0.501 325 K N 0.000 120.417 120.400 0.029 0.000 2.780 325 K HA 0.000 4.320 4.320 0.000 0.000 0.191 325 K CA 0.000 56.308 56.287 0.035 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