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 1vzt_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAGWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQTKEY NVVRNNV 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.612 176.600 0.020 0.000 0.988 82 K CA 0.000 56.361 56.287 0.124 0.000 0.838 82 K CB 0.000 32.551 32.500 0.084 0.000 1.064 83 L N 3.275 124.433 121.223 -0.108 0.000 2.380 83 L HA 0.423 4.758 4.340 -0.008 0.000 0.273 83 L C -0.530 176.307 176.870 -0.055 0.000 1.138 83 L CA 0.560 55.209 54.840 -0.317 0.000 0.832 83 L CB 0.741 42.384 42.059 -0.694 0.000 1.124 83 L HN 0.479 nan 8.230 nan 0.000 0.454 84 K N 3.930 124.328 120.400 -0.002 0.000 2.270 84 K HA 0.176 4.491 4.320 -0.008 0.000 0.255 84 K C 0.615 177.273 176.600 0.097 0.000 0.936 84 K CA -0.655 55.664 56.287 0.054 0.000 0.809 84 K CB 1.779 34.297 32.500 0.029 0.000 1.131 84 K HN 0.674 nan 8.250 nan 0.000 0.427 85 L N 3.800 125.061 121.223 0.063 0.000 2.021 85 L HA -0.269 4.066 4.340 -0.008 0.000 0.215 85 L C 1.970 178.670 176.870 -0.284 0.000 1.074 85 L CA 2.779 57.551 54.840 -0.113 0.000 0.760 85 L CB -0.792 41.209 42.059 -0.097 0.000 0.889 85 L HN 0.843 nan 8.230 nan 0.000 0.433 86 S N -1.830 113.805 115.700 -0.109 0.000 2.442 86 S HA -0.184 4.281 4.470 -0.008 0.000 0.236 86 S C 1.637 176.199 174.600 -0.063 0.000 1.007 86 S CA 1.106 59.254 58.200 -0.086 0.000 0.965 86 S CB -0.812 62.374 63.200 -0.023 0.000 0.773 86 S HN 0.533 nan 8.310 nan 0.000 0.504 87 D N 0.953 121.348 120.400 -0.008 0.000 2.218 87 D HA -0.053 4.582 4.640 -0.008 0.000 0.204 87 D C 1.576 177.978 176.300 0.169 0.000 0.976 87 D CA 1.343 55.389 54.000 0.077 0.000 0.853 87 D CB -0.180 40.678 40.800 0.097 0.000 0.939 87 D HN 0.902 nan 8.370 nan 0.000 0.481 88 W N -1.686 119.654 121.300 0.066 0.000 2.340 88 W HA 0.288 4.943 4.660 -0.007 0.000 0.250 88 W C -0.522 176.127 176.519 0.217 0.000 0.952 88 W CA -0.518 56.897 57.345 0.117 0.000 1.219 88 W CB -0.170 29.351 29.460 0.102 0.000 0.921 88 W HN -0.245 nan 8.180 nan 0.000 0.603 89 F N 4.465 123.855 119.950 -0.935 0.000 2.411 89 F HA 0.498 5.020 4.527 -0.008 0.000 0.352 89 F C -0.547 175.006 175.800 -0.411 0.000 1.123 89 F CA -1.153 56.326 58.000 -0.869 0.000 1.044 89 F CB 0.947 39.053 39.000 -1.490 0.000 1.135 89 F HN -0.249 nan 8.300 nan 0.000 0.461 90 N N 8.361 126.616 118.700 -0.740 0.000 2.696 90 N HA 0.318 5.053 4.740 -0.008 0.000 0.246 90 N C -2.106 172.920 175.510 -0.806 0.000 1.057 90 N CA -2.378 50.335 53.050 -0.562 0.000 0.867 90 N CB 1.651 39.995 38.487 -0.238 0.000 1.141 90 N HN 0.288 nan 8.380 nan 0.000 0.517 91 P HA -0.085 nan 4.420 nan 0.000 0.222 91 P C 1.052 178.014 177.300 -0.563 0.000 1.147 91 P CA 0.904 63.498 63.100 -0.844 0.000 0.790 91 P CB 0.002 31.278 31.700 -0.707 0.000 0.780 92 F N 0.560 120.360 119.950 -0.250 0.000 2.546 92 F HA -0.029 4.493 4.527 -0.008 0.000 0.298 92 F C 2.229 177.929 175.800 -0.167 0.000 1.120 92 F CA 0.583 58.480 58.000 -0.172 0.000 1.456 92 F CB -0.524 38.394 39.000 -0.136 0.000 1.088 92 F HN -0.178 nan 8.300 nan 0.000 0.572 93 K N 0.223 120.580 120.400 -0.072 0.000 2.288 93 K HA 0.019 4.334 4.320 -0.008 0.000 0.201 93 K C 0.452 176.988 176.600 -0.106 0.000 1.048 93 K CA 0.752 56.987 56.287 -0.087 0.000 0.956 93 K CB 0.015 32.438 32.500 -0.127 0.000 0.746 93 K HN 0.107 nan 8.250 nan 0.000 0.461 94 R N 0.711 121.120 120.500 -0.152 0.000 2.644 94 R HA 0.157 4.492 4.340 -0.008 0.000 0.271 94 R C -2.133 174.038 176.300 -0.216 0.000 1.687 94 R CA -1.423 54.558 56.100 -0.198 0.000 1.655 94 R CB 0.875 31.024 30.300 -0.252 0.000 1.285 94 R HN -0.024 nan 8.270 nan 0.000 0.643 95 P HA -0.118 nan 4.420 nan 0.000 0.229 95 P C 0.795 178.024 177.300 -0.118 0.000 1.160 95 P CA 0.879 63.923 63.100 -0.093 0.000 0.777 95 P CB 0.490 32.179 31.700 -0.019 0.000 0.814 96 E N 1.032 121.134 120.200 -0.163 0.000 2.481 96 E HA 0.024 4.369 4.350 -0.008 0.000 0.195 96 E C 0.697 177.172 176.600 -0.208 0.000 1.047 96 E CA 0.293 56.600 56.400 -0.155 0.000 0.867 96 E CB -0.465 29.149 29.700 -0.144 0.000 0.858 96 E HN 0.164 nan 8.360 nan 0.000 0.513 97 V N -2.211 117.500 119.914 -0.338 0.000 3.126 97 V HA 0.521 4.636 4.120 -0.008 0.000 0.314 97 V C 0.200 176.179 176.094 -0.192 0.000 1.138 97 V CA -1.308 60.752 62.300 -0.399 0.000 1.034 97 V CB 1.721 32.822 31.823 -1.204 0.000 1.075 97 V HN -0.149 nan 8.190 nan 0.000 0.442 98 V N 2.263 122.212 119.914 0.059 0.000 2.470 98 V HA 0.291 4.406 4.120 -0.008 0.000 0.276 98 V C 1.464 177.722 176.094 0.273 0.000 1.040 98 V CA 0.968 63.386 62.300 0.198 0.000 1.008 98 V CB 0.443 32.489 31.823 0.372 0.000 0.990 98 V HN 1.219 nan 8.190 nan 0.000 0.477 99 T N 1.218 115.873 114.554 0.168 0.000 2.975 99 T HA 0.396 4.741 4.350 -0.008 0.000 0.257 99 T C 0.274 175.122 174.700 0.247 0.000 1.003 99 T CA -0.165 62.105 62.100 0.284 0.000 0.932 99 T CB 0.417 69.361 68.868 0.126 0.000 1.087 99 T HN 0.318 nan 8.240 nan 0.000 0.512 100 M N 2.922 122.580 119.600 0.097 0.000 2.324 100 M HA 0.403 4.878 4.480 -0.008 0.000 0.288 100 M C -0.419 175.831 176.300 -0.084 0.000 1.097 100 M CA -0.492 54.800 55.300 -0.013 0.000 0.928 100 M CB 2.074 34.664 32.600 -0.016 0.000 1.648 100 M HN 0.320 nan 8.290 nan 0.000 0.460 101 T N -1.143 113.239 114.554 -0.286 0.000 2.847 101 T HA 0.390 4.735 4.350 -0.008 0.000 0.279 101 T C 1.124 175.594 174.700 -0.384 0.000 0.984 101 T CA -0.604 61.211 62.100 -0.476 0.000 0.988 101 T CB 1.139 69.181 68.868 -1.377 0.000 1.040 101 T HN 0.835 nan 8.240 nan 0.000 0.528 102 K N -0.329 119.931 120.400 -0.235 0.000 2.280 102 K HA -0.089 4.226 4.320 -0.008 0.000 0.202 102 K C 1.129 177.800 176.600 0.117 0.000 1.047 102 K CA 1.166 57.463 56.287 0.017 0.000 0.942 102 K CB -0.430 32.164 32.500 0.157 0.000 0.739 102 K HN 0.885 nan 8.250 nan 0.000 0.457 103 W N 1.399 122.761 121.300 0.104 0.000 3.194 103 W HA 0.449 5.103 4.660 -0.009 0.000 0.408 103 W C -0.407 176.152 176.519 0.067 0.000 1.072 103 W CA -0.939 56.453 57.345 0.079 0.000 1.953 103 W CB 0.643 30.152 29.460 0.081 0.000 1.091 103 W HN -0.153 nan 8.180 nan 0.000 0.699 104 K N 0.677 120.994 120.400 -0.139 0.000 6.405 104 K HA -0.203 4.112 4.320 -0.008 0.000 0.193 104 K C 0.652 177.077 176.600 -0.291 0.000 1.477 104 K CA 1.637 57.848 56.287 -0.128 0.000 0.758 104 K CB -2.358 30.152 32.500 0.016 0.000 0.576 104 K HN 1.124 nan 8.250 nan 0.000 0.536 105 A N 1.632 124.374 122.820 -0.131 0.000 1.638 105 A HA -0.101 4.214 4.320 -0.008 0.000 0.352 105 A C -2.180 175.256 177.584 -0.247 0.000 0.754 105 A CA 0.791 52.751 52.037 -0.130 0.000 0.472 105 A CB -1.131 17.846 19.000 -0.039 0.000 2.090 105 A HN 0.344 nan 8.150 nan 0.000 0.281 106 P HA 0.479 nan 4.420 nan 0.000 0.281 106 P C -0.486 176.618 177.300 -0.326 0.000 1.249 106 P CA -0.277 62.473 63.100 -0.584 0.000 0.810 106 P CB 1.355 32.154 31.700 -1.502 0.000 1.008 107 V N 3.288 123.145 119.914 -0.095 0.000 2.334 107 V HA 0.106 4.221 4.120 -0.008 0.000 0.281 107 V C 0.451 176.675 176.094 0.217 0.000 1.016 107 V CA -0.753 61.559 62.300 0.020 0.000 0.832 107 V CB 1.508 33.430 31.823 0.166 0.000 0.999 107 V HN 0.256 nan 8.190 nan 0.000 0.439 108 V N 5.295 125.242 119.914 0.055 0.000 2.397 108 V HA 0.217 4.332 4.120 -0.008 0.000 0.262 108 V C -0.333 175.904 176.094 0.237 0.000 1.047 108 V CA -0.195 62.269 62.300 0.274 0.000 1.003 108 V CB -0.204 31.676 31.823 0.094 0.000 1.037 108 V HN 0.822 nan 8.190 nan 0.000 0.480 109 W N 2.090 123.621 121.300 0.385 0.000 2.647 109 W HA 0.562 5.217 4.660 -0.008 0.000 0.353 109 W C 0.333 177.025 176.519 0.289 0.000 1.080 109 W CA -0.954 56.550 57.345 0.264 0.000 1.208 109 W CB 0.953 30.485 29.460 0.119 0.000 1.396 109 W HN 0.451 nan 8.180 nan 0.000 0.573 110 E N 0.768 121.224 120.200 0.427 0.000 2.465 110 E HA 0.332 4.677 4.350 -0.008 0.000 0.260 110 E C 1.046 177.678 176.600 0.054 0.000 0.980 110 E CA 1.893 58.432 56.400 0.233 0.000 0.927 110 E CB 0.297 30.063 29.700 0.110 0.000 0.934 110 E HN 0.656 nan 8.360 nan 0.000 0.459 111 G N 2.939 111.615 108.800 -0.207 0.000 2.254 111 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.225 111 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.225 111 G C 1.024 175.803 174.900 -0.201 0.000 1.003 111 G CA 0.792 45.769 45.100 -0.205 0.000 0.622 111 G HN 0.855 nan 8.290 nan 0.000 0.507 112 T N -1.413 113.077 114.554 -0.105 0.000 3.067 112 T HA 0.439 4.784 4.350 -0.008 0.000 0.257 112 T C 0.933 175.646 174.700 0.021 0.000 1.105 112 T CA 1.122 63.142 62.100 -0.133 0.000 1.104 112 T CB -0.121 68.667 68.868 -0.134 0.000 0.925 112 T HN 1.314 nan 8.240 nan 0.000 0.498 113 Y N 0.304 120.754 120.300 0.249 0.000 2.420 113 Y HA 0.720 5.265 4.550 -0.008 0.000 0.334 113 Y C -0.319 175.760 175.900 0.298 0.000 1.094 113 Y CA -2.450 55.907 58.100 0.429 0.000 1.126 113 Y CB 0.801 39.591 38.460 0.550 0.000 1.217 113 Y HN -0.132 nan 8.280 nan 0.000 0.462 114 N N 3.713 122.730 118.700 0.529 0.000 2.817 114 N HA 0.150 4.885 4.740 -0.008 0.000 0.234 114 N C 0.679 176.428 175.510 0.399 0.000 1.066 114 N CA -0.254 53.003 53.050 0.345 0.000 0.926 114 N CB 0.498 39.143 38.487 0.264 0.000 1.176 114 N HN 1.006 nan 8.380 nan 0.000 0.506 115 R N 2.455 123.221 120.500 0.444 0.000 2.120 115 R HA -0.098 4.237 4.340 -0.008 0.000 0.234 115 R C 1.647 178.080 176.300 0.222 0.000 1.123 115 R CA 1.681 57.972 56.100 0.319 0.000 0.975 115 R CB 0.063 30.558 30.300 0.324 0.000 0.866 115 R HN 0.546 nan 8.270 nan 0.000 0.446 116 A N 0.249 123.187 122.820 0.196 0.000 1.883 116 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 116 A C 2.243 179.919 177.584 0.153 0.000 1.186 116 A CA 1.785 53.914 52.037 0.153 0.000 0.624 116 A CB -0.707 18.366 19.000 0.122 0.000 0.822 116 A HN 0.221 nan 8.150 nan 0.000 0.444 117 V N 0.120 120.131 119.914 0.161 0.000 2.287 117 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 117 V C 2.598 178.776 176.094 0.140 0.000 1.053 117 V CA 2.089 64.477 62.300 0.148 0.000 1.027 117 V CB -0.778 31.145 31.823 0.167 0.000 0.646 117 V HN 0.575 nan 8.190 nan 0.000 0.447 118 L N -0.443 120.862 121.223 0.137 0.000 2.046 118 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 118 L C 2.427 179.438 176.870 0.235 0.000 1.077 118 L CA 1.567 56.465 54.840 0.096 0.000 0.747 118 L CB -0.780 41.302 42.059 0.038 0.000 0.896 118 L HN 0.352 nan 8.230 nan 0.000 0.432 119 D N -0.033 120.520 120.400 0.255 0.000 2.097 119 D HA -0.208 4.426 4.640 -0.008 0.000 0.195 119 D C 1.880 178.361 176.300 0.302 0.000 0.989 119 D CA 1.489 55.706 54.000 0.361 0.000 0.827 119 D CB -0.254 40.720 40.800 0.289 0.000 0.966 119 D HN 0.272 nan 8.370 nan 0.000 0.456 120 N N -0.193 118.625 118.700 0.196 0.000 2.069 120 N HA -0.238 4.497 4.740 -0.008 0.000 0.191 120 N C 1.879 177.470 175.510 0.135 0.000 1.031 120 N CA 1.150 54.287 53.050 0.145 0.000 0.852 120 N CB -0.462 38.096 38.487 0.118 0.000 1.018 120 N HN 0.172 nan 8.380 nan 0.000 0.423 121 Y N -0.051 120.240 120.300 -0.015 0.000 2.097 121 Y HA -0.255 4.291 4.550 -0.007 0.000 0.282 121 Y C 1.717 177.543 175.900 -0.124 0.000 1.152 121 Y CA 1.973 59.994 58.100 -0.131 0.000 1.136 121 Y CB -0.798 37.476 38.460 -0.310 0.000 0.975 121 Y HN 0.235 nan 8.280 nan 0.000 0.498 122 Y N -0.615 119.677 120.300 -0.014 0.000 2.314 122 Y HA -0.093 4.452 4.550 -0.009 0.000 0.293 122 Y C 2.610 178.504 175.900 -0.009 0.000 1.129 122 Y CA 0.619 58.650 58.100 -0.115 0.000 1.201 122 Y CB -0.553 37.821 38.460 -0.144 0.000 0.999 122 Y HN 0.250 nan 8.280 nan 0.000 0.541 123 A N 0.659 123.647 122.820 0.279 0.000 1.902 123 A HA -0.211 4.104 4.320 -0.008 0.000 0.217 123 A C 2.046 179.674 177.584 0.073 0.000 1.181 123 A CA 1.670 53.835 52.037 0.214 0.000 0.623 123 A CB -0.452 18.638 19.000 0.151 0.000 0.818 123 A HN 0.383 nan 8.150 nan 0.000 0.443 124 K N -0.428 119.976 120.400 0.006 0.000 2.362 124 K HA -0.104 4.211 4.320 -0.008 0.000 0.200 124 K C 1.726 178.288 176.600 -0.064 0.000 1.046 124 K CA 1.236 57.502 56.287 -0.036 0.000 0.952 124 K CB -0.082 32.383 32.500 -0.059 0.000 0.753 124 K HN 0.612 nan 8.250 nan 0.000 0.466 125 Q N 0.441 120.188 119.800 -0.088 0.000 2.356 125 Q HA 0.067 4.402 4.340 -0.008 0.000 0.205 125 Q C -0.580 175.427 176.000 0.011 0.000 0.901 125 Q CA 0.011 55.773 55.803 -0.069 0.000 0.938 125 Q CB 0.392 29.060 28.738 -0.117 0.000 1.081 125 Q HN 0.116 nan 8.270 nan 0.000 0.517 126 K N 1.443 121.870 120.400 0.044 0.000 3.257 126 K HA -0.186 4.129 4.320 -0.008 0.000 0.270 126 K C -0.017 176.626 176.600 0.073 0.000 0.984 126 K CA 0.292 56.617 56.287 0.062 0.000 0.739 126 K CB -2.111 30.408 32.500 0.032 0.000 1.351 126 K HN 0.439 nan 8.250 nan 0.000 0.463 127 I N -2.822 117.812 120.570 0.107 0.000 2.945 127 I HA 0.338 4.503 4.170 -0.008 0.000 0.292 127 I C 0.219 176.382 176.117 0.076 0.000 1.093 127 I CA -0.187 61.169 61.300 0.093 0.000 1.336 127 I CB 1.343 39.416 38.000 0.121 0.000 1.435 127 I HN -0.033 nan 8.210 nan 0.000 0.593 128 T N 3.700 118.294 114.554 0.066 0.000 2.881 128 T HA 0.540 4.885 4.350 -0.008 0.000 0.290 128 T C -0.571 174.182 174.700 0.089 0.000 1.000 128 T CA -0.436 61.701 62.100 0.061 0.000 0.978 128 T CB 1.863 70.763 68.868 0.053 0.000 0.997 128 T HN 0.453 nan 8.240 nan 0.000 0.443 129 V N 2.288 122.254 119.914 0.087 0.000 2.513 129 V HA 0.821 4.936 4.120 -0.008 0.000 0.299 129 V C 0.716 176.955 176.094 0.242 0.000 1.035 129 V CA -0.671 61.732 62.300 0.171 0.000 0.889 129 V CB 1.811 33.688 31.823 0.089 0.000 0.988 129 V HN 1.024 nan 8.190 nan 0.000 0.440 130 G N 2.823 111.821 108.800 0.330 0.000 2.471 130 G HA2 0.709 4.664 3.960 -0.008 0.000 0.332 130 G HA3 0.709 4.664 3.960 -0.008 0.000 0.332 130 G C -1.589 173.584 174.900 0.455 0.000 1.176 130 G CA -0.543 44.783 45.100 0.377 0.000 0.949 130 G HN 0.624 nan 8.290 nan 0.000 0.488 131 L N 1.014 122.473 121.223 0.392 0.000 2.580 131 L HA 0.565 4.900 4.340 -0.008 0.000 0.266 131 L C 0.187 177.253 176.870 0.326 0.000 0.955 131 L CA -0.451 54.569 54.840 0.300 0.000 0.886 131 L CB 1.814 43.920 42.059 0.078 0.000 1.263 131 L HN 0.769 nan 8.230 nan 0.000 0.406 132 T N 1.751 116.447 114.554 0.237 0.000 2.875 132 T HA 0.800 5.145 4.350 -0.008 0.000 0.284 132 T C -0.633 174.091 174.700 0.041 0.000 0.995 132 T CA -0.737 61.455 62.100 0.152 0.000 1.060 132 T CB 1.773 70.681 68.868 0.067 0.000 0.967 132 T HN 0.736 nan 8.240 nan 0.000 0.476 133 V N 3.302 123.181 119.914 -0.058 0.000 2.817 133 V HA 0.648 4.763 4.120 -0.008 0.000 0.303 133 V C -1.978 174.026 176.094 -0.150 0.000 1.151 133 V CA -1.051 61.177 62.300 -0.120 0.000 0.929 133 V CB 1.572 33.201 31.823 -0.322 0.000 1.030 133 V HN 0.905 nan 8.190 nan 0.000 0.427 134 F N 4.404 124.256 119.950 -0.164 0.000 2.458 134 F HA 0.901 5.424 4.527 -0.007 0.000 0.330 134 F C 0.537 176.275 175.800 -0.104 0.000 1.082 134 F CA -0.254 57.681 58.000 -0.109 0.000 0.995 134 F CB 2.256 41.187 39.000 -0.115 0.000 1.170 134 F HN 0.703 nan 8.300 nan 0.000 0.478 135 A N 2.394 125.286 122.820 0.120 0.000 2.599 135 A HA 0.684 4.999 4.320 -0.008 0.000 0.281 135 A C -1.825 175.827 177.584 0.113 0.000 1.137 135 A CA -0.517 51.592 52.037 0.120 0.000 0.767 135 A CB 0.504 19.574 19.000 0.117 0.000 1.266 135 A HN 0.486 nan 8.150 nan 0.000 0.420 136 V N 2.251 122.208 119.914 0.072 0.000 2.495 136 V HA 0.850 4.965 4.120 -0.008 0.000 0.298 136 V C 1.022 177.189 176.094 0.122 0.000 1.031 136 V CA 0.708 63.051 62.300 0.072 0.000 0.871 136 V CB 0.847 32.687 31.823 0.027 0.000 0.988 136 V HN 2.293 nan 8.190 nan 0.000 0.432 137 G N 5.103 113.984 108.800 0.133 0.000 2.525 137 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.248 137 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.248 137 G C 0.465 175.484 174.900 0.197 0.000 1.238 137 G CA 0.120 45.316 45.100 0.162 0.000 0.926 137 G HN 0.595 nan 8.290 nan 0.000 0.574 138 R N -0.196 120.424 120.500 0.200 0.000 2.357 138 R HA 0.067 4.402 4.340 -0.008 0.000 0.202 138 R C 2.092 178.483 176.300 0.151 0.000 1.047 138 R CA 1.353 57.542 56.100 0.148 0.000 1.034 138 R CB -0.843 29.498 30.300 0.070 0.000 0.875 138 R HN 0.668 nan 8.270 nan 0.000 0.473 139 Y N 0.460 120.813 120.300 0.088 0.000 2.333 139 Y HA -0.123 4.422 4.550 -0.008 0.000 0.290 139 Y C 2.221 178.206 175.900 0.141 0.000 1.144 139 Y CA 0.753 58.962 58.100 0.183 0.000 1.228 139 Y CB -0.217 38.376 38.460 0.220 0.000 0.985 139 Y HN -0.050 nan 8.280 nan 0.000 0.542 140 I N -0.015 120.700 120.570 0.242 0.000 2.099 140 I HA -0.313 3.852 4.170 -0.008 0.000 0.239 140 I C 1.991 178.151 176.117 0.072 0.000 1.066 140 I CA 1.676 63.060 61.300 0.141 0.000 1.324 140 I CB -0.345 37.717 38.000 0.102 0.000 1.037 140 I HN 0.160 nan 8.210 nan 0.000 0.401 141 E N -0.237 119.988 120.200 0.042 0.000 2.106 141 E HA -0.197 4.148 4.350 -0.008 0.000 0.192 141 E C 2.167 178.671 176.600 -0.161 0.000 0.984 141 E CA 1.005 57.381 56.400 -0.041 0.000 0.806 141 E CB -0.153 29.525 29.700 -0.037 0.000 0.750 141 E HN 0.509 nan 8.360 nan 0.000 0.458 142 H N -1.848 117.034 119.070 -0.314 0.000 2.403 142 H HA -0.005 4.546 4.556 -0.008 0.000 0.298 142 H C 0.890 175.820 175.328 -0.664 0.000 1.059 142 H CA 1.332 56.989 56.048 -0.652 0.000 1.363 142 H CB 0.390 29.441 29.762 -1.185 0.000 1.410 142 H HN 0.322 nan 8.280 nan 0.000 0.528 143 Y N -1.796 118.574 120.300 0.117 0.000 2.441 143 Y HA 0.014 4.559 4.550 -0.009 0.000 0.266 143 Y C 2.000 177.965 175.900 0.108 0.000 1.093 143 Y CA -0.321 57.840 58.100 0.101 0.000 1.246 143 Y CB 0.195 38.712 38.460 0.095 0.000 1.262 143 Y HN -0.063 nan 8.280 nan 0.000 0.518 144 L N 1.358 122.708 121.223 0.213 0.000 2.012 144 L HA -0.178 4.157 4.340 -0.008 0.000 0.210 144 L C 2.480 179.420 176.870 0.115 0.000 1.073 144 L CA 2.029 56.959 54.840 0.151 0.000 0.748 144 L CB -0.537 41.572 42.059 0.083 0.000 0.891 144 L HN 0.258 nan 8.230 nan 0.000 0.431 145 E N 0.030 120.266 120.200 0.060 0.000 2.058 145 E HA -0.264 4.081 4.350 -0.008 0.000 0.194 145 E C 1.948 178.568 176.600 0.034 0.000 0.997 145 E CA 1.889 58.297 56.400 0.015 0.000 0.801 145 E CB -0.105 29.590 29.700 -0.008 0.000 0.746 145 E HN 0.697 nan 8.360 nan 0.000 0.450 146 E N -0.587 119.665 120.200 0.086 0.000 2.106 146 E HA -0.149 4.196 4.350 -0.008 0.000 0.192 146 E C 1.981 178.652 176.600 0.119 0.000 0.984 146 E CA 0.890 57.349 56.400 0.100 0.000 0.806 146 E CB -0.298 29.486 29.700 0.141 0.000 0.750 146 E HN 0.246 nan 8.360 nan 0.000 0.458 147 F N 1.498 121.471 119.950 0.038 0.000 2.084 147 F HA -0.142 4.380 4.527 -0.009 0.000 0.296 147 F C 1.933 177.686 175.800 -0.078 0.000 1.111 147 F CA 1.256 59.271 58.000 0.025 0.000 1.224 147 F CB -0.135 38.864 39.000 -0.001 0.000 0.991 147 F HN -0.110 nan 8.300 nan 0.000 0.471 148 L N -0.456 120.713 121.223 -0.089 0.000 2.083 148 L HA -0.230 4.105 4.340 -0.008 0.000 0.209 148 L C 2.329 178.986 176.870 -0.355 0.000 1.083 148 L CA 1.786 56.409 54.840 -0.362 0.000 0.752 148 L CB -1.187 40.722 42.059 -0.250 0.000 0.899 148 L HN 0.175 nan 8.230 nan 0.000 0.433 149 T N -0.736 113.707 114.554 -0.185 0.000 2.777 149 T HA -0.155 4.190 4.350 -0.008 0.000 0.266 149 T C 2.123 176.733 174.700 -0.150 0.000 1.040 149 T CA 1.653 63.673 62.100 -0.132 0.000 1.141 149 T CB -0.189 68.643 68.868 -0.060 0.000 0.868 149 T HN 0.544 nan 8.240 nan 0.000 0.444 150 S N 1.860 117.486 115.700 -0.122 0.000 2.387 150 S HA 0.103 4.568 4.470 -0.008 0.000 0.226 150 S C 2.430 176.889 174.600 -0.234 0.000 1.026 150 S CA 0.770 58.956 58.200 -0.022 0.000 0.972 150 S CB -0.559 62.754 63.200 0.188 0.000 0.814 150 S HN 0.480 nan 8.310 nan 0.000 0.477 151 A N 2.806 125.269 122.820 -0.596 0.000 1.898 151 A HA -0.101 4.214 4.320 -0.008 0.000 0.216 151 A C 2.104 179.434 177.584 -0.424 0.000 1.181 151 A CA 1.777 53.161 52.037 -1.088 0.000 0.620 151 A CB -1.294 16.875 19.000 -1.384 0.000 0.819 151 A HN 0.620 nan 8.150 nan 0.000 0.442 152 N N -0.081 118.477 118.700 -0.237 0.000 2.149 152 N HA -0.207 4.528 4.740 -0.008 0.000 0.188 152 N C 1.666 177.136 175.510 -0.067 0.000 1.019 152 N CA 2.141 55.214 53.050 0.038 0.000 0.857 152 N CB -0.253 38.243 38.487 0.015 0.000 0.997 152 N HN 0.579 nan 8.380 nan 0.000 0.426 153 K N -1.611 118.662 120.400 -0.212 0.000 2.186 153 K HA -0.052 4.263 4.320 -0.008 0.000 0.202 153 K C 0.978 177.347 176.600 -0.386 0.000 1.052 153 K CA 0.946 57.030 56.287 -0.338 0.000 0.965 153 K CB 0.032 32.221 32.500 -0.518 0.000 0.746 153 K HN 0.380 nan 8.250 nan 0.000 0.457 154 H N -1.739 117.283 119.070 -0.081 0.000 2.885 154 H HA 0.060 4.612 4.556 -0.008 0.000 0.260 154 H C -0.489 174.834 175.328 -0.008 0.000 0.985 154 H CA -0.264 55.777 56.048 -0.012 0.000 1.210 154 H CB 0.207 30.033 29.762 0.106 0.000 1.466 154 H HN 0.036 nan 8.280 nan 0.000 0.493 155 F N 3.615 123.395 119.950 -0.283 0.000 2.438 155 F HA 0.177 4.699 4.527 -0.009 0.000 0.360 155 F C 0.683 176.467 175.800 -0.026 0.000 1.118 155 F CA -0.661 57.194 58.000 -0.242 0.000 1.164 155 F CB 0.283 38.967 39.000 -0.527 0.000 1.131 155 F HN -0.006 nan 8.300 nan 0.000 0.527 156 M N 5.172 124.527 119.600 -0.409 0.000 2.206 156 M HA -0.188 4.287 4.480 -0.008 0.000 0.197 156 M C -0.549 175.724 176.300 -0.044 0.000 0.375 156 M CA 0.311 55.424 55.300 -0.312 0.000 0.410 156 M CB -2.850 29.397 32.600 -0.589 0.000 1.204 156 M HN 0.145 nan 8.290 nan 0.000 0.932 157 V N 0.201 120.120 119.914 0.009 0.000 2.673 157 V HA 0.385 4.500 4.120 -0.008 0.000 0.303 157 V C 1.713 177.800 176.094 -0.012 0.000 1.046 157 V CA 1.460 63.766 62.300 0.010 0.000 1.126 157 V CB 0.927 32.764 31.823 0.024 0.000 0.934 157 V HN 1.008 nan 8.190 nan 0.000 0.487 158 G N 3.051 111.788 108.800 -0.104 0.000 2.176 158 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.232 158 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.232 158 G C 0.009 174.566 174.900 -0.572 0.000 0.986 158 G CA 0.033 44.960 45.100 -0.289 0.000 0.643 158 G HN 0.798 nan 8.290 nan 0.000 0.522 159 H N -0.301 118.738 119.070 -0.051 0.000 2.895 159 H HA 0.395 4.946 4.556 -0.009 0.000 0.373 159 H C -2.794 172.492 175.328 -0.070 0.000 1.174 159 H CA -1.804 54.212 56.048 -0.054 0.000 1.144 159 H CB 2.086 31.804 29.762 -0.073 0.000 1.793 159 H HN -0.004 nan 8.280 nan 0.000 0.551 160 P HA 0.045 nan 4.420 nan 0.000 0.267 160 P C -0.571 176.711 177.300 -0.029 0.000 1.209 160 P CA 0.112 63.209 63.100 -0.006 0.000 0.763 160 P CB 0.615 32.320 31.700 0.007 0.000 0.816 161 V N 5.574 125.421 119.914 -0.112 0.000 2.823 161 V HA 0.485 4.600 4.120 -0.008 0.000 0.312 161 V C -0.018 175.863 176.094 -0.354 0.000 1.072 161 V CA -0.592 61.605 62.300 -0.172 0.000 0.937 161 V CB 2.215 33.929 31.823 -0.181 0.000 1.013 161 V HN 0.342 nan 8.190 nan 0.000 0.430 162 I N 3.664 124.024 120.570 -0.350 0.000 2.447 162 I HA 0.468 4.633 4.170 -0.008 0.000 0.287 162 I C -1.111 174.679 176.117 -0.545 0.000 1.023 162 I CA -0.235 60.777 61.300 -0.480 0.000 1.083 162 I CB 1.773 39.520 38.000 -0.422 0.000 1.245 162 I HN 0.426 nan 8.210 nan 0.000 0.434 163 F N 5.175 124.984 119.950 -0.235 0.000 2.410 163 F HA 0.396 4.918 4.527 -0.008 0.000 0.349 163 F C -0.428 175.259 175.800 -0.189 0.000 1.117 163 F CA -0.751 57.149 58.000 -0.166 0.000 1.104 163 F CB 0.855 39.833 39.000 -0.036 0.000 1.122 163 F HN 0.319 nan 8.300 nan 0.000 0.483 164 Y N 4.379 124.862 120.300 0.306 0.000 2.417 164 Y HA 0.353 4.898 4.550 -0.009 0.000 0.336 164 Y C -0.150 175.809 175.900 0.098 0.000 0.961 164 Y CA -1.075 57.167 58.100 0.236 0.000 1.215 164 Y CB 0.486 39.052 38.460 0.177 0.000 1.120 164 Y HN 0.261 nan 8.280 nan 0.000 0.499 165 I N 4.863 125.580 120.570 0.245 0.000 2.315 165 I HA 0.230 4.395 4.170 -0.008 0.000 0.291 165 I C -0.326 175.804 176.117 0.021 0.000 1.006 165 I CA -1.016 60.329 61.300 0.074 0.000 1.265 165 I CB 0.863 38.905 38.000 0.071 0.000 1.387 165 I HN 0.589 nan 8.210 nan 0.000 0.475 166 M N 7.877 127.349 119.600 -0.214 0.000 2.044 166 M HA 0.406 4.881 4.480 -0.008 0.000 0.333 166 M C -0.254 175.986 176.300 -0.100 0.000 1.004 166 M CA -0.507 54.623 55.300 -0.282 0.000 0.954 166 M CB 1.281 33.301 32.600 -0.967 0.000 1.468 166 M HN 0.434 nan 8.290 nan 0.000 0.414 167 V N 0.217 120.140 119.914 0.014 0.000 3.074 167 V HA 0.717 4.832 4.120 -0.008 0.000 0.314 167 V C 0.229 176.367 176.094 0.074 0.000 1.117 167 V CA -0.719 61.614 62.300 0.054 0.000 1.014 167 V CB 2.152 34.006 31.823 0.053 0.000 1.057 167 V HN 0.821 nan 8.190 nan 0.000 0.438 168 D N -0.242 120.204 120.400 0.078 0.000 2.354 168 D HA 0.063 4.698 4.640 -0.008 0.000 0.209 168 D C -0.008 176.330 176.300 0.064 0.000 1.015 168 D CA 0.480 54.525 54.000 0.074 0.000 0.867 168 D CB 0.564 41.408 40.800 0.072 0.000 0.933 168 D HN 0.658 nan 8.370 nan 0.000 0.520 169 D N 0.504 120.941 120.400 0.061 0.000 2.386 169 D HA 0.110 4.745 4.640 -0.008 0.000 0.247 169 D C 0.985 177.314 176.300 0.048 0.000 1.336 169 D CA -0.581 53.451 54.000 0.052 0.000 0.976 169 D CB 2.070 42.900 40.800 0.050 0.000 1.257 169 D HN -0.259 nan 8.370 nan 0.000 0.570 170 V N 2.711 122.653 119.914 0.046 0.000 2.626 170 V HA -0.170 3.945 4.120 -0.008 0.000 0.252 170 V C 2.416 178.532 176.094 0.036 0.000 1.067 170 V CA 1.973 64.298 62.300 0.043 0.000 1.081 170 V CB -0.554 31.292 31.823 0.039 0.000 0.686 170 V HN 0.669 nan 8.190 nan 0.000 0.468 171 S N 0.618 116.337 115.700 0.032 0.000 2.507 171 S HA -0.136 4.329 4.470 -0.008 0.000 0.235 171 S C 1.756 176.371 174.600 0.025 0.000 0.988 171 S CA 0.935 59.151 58.200 0.026 0.000 0.944 171 S CB -0.340 62.874 63.200 0.024 0.000 0.762 171 S HN 0.643 nan 8.310 nan 0.000 0.526 172 R N -0.123 120.394 120.500 0.028 0.000 2.468 172 R HA 0.396 4.731 4.340 -0.008 0.000 0.280 172 R C -0.001 176.311 176.300 0.021 0.000 0.963 172 R CA -0.275 55.840 56.100 0.024 0.000 1.083 172 R CB 0.098 30.416 30.300 0.031 0.000 1.200 172 R HN 0.402 nan 8.270 nan 0.000 0.541 173 M N 3.312 122.925 119.600 0.022 0.000 2.307 173 M HA 0.124 4.599 4.480 -0.008 0.000 0.346 173 M C -2.242 174.054 176.300 -0.007 0.000 1.552 173 M CA -2.333 52.975 55.300 0.012 0.000 1.116 173 M CB 0.437 33.056 32.600 0.031 0.000 1.889 173 M HN -0.177 nan 8.290 nan 0.000 0.460 174 P HA 0.150 nan 4.420 nan 0.000 0.280 174 P C -1.281 175.971 177.300 -0.079 0.000 1.300 174 P CA 0.034 63.109 63.100 -0.041 0.000 0.785 174 P CB 0.221 31.898 31.700 -0.040 0.000 0.874 175 L N 5.778 126.974 121.223 -0.045 0.000 2.282 175 L HA 0.358 4.693 4.340 -0.008 0.000 0.287 175 L C 1.075 177.919 176.870 -0.043 0.000 1.075 175 L CA -0.779 54.033 54.840 -0.046 0.000 0.839 175 L CB 0.121 42.213 42.059 0.054 0.000 1.219 175 L HN 0.364 nan 8.230 nan 0.000 0.434 176 I N -0.676 119.838 120.570 -0.094 0.000 2.783 176 I HA 0.438 4.603 4.170 -0.008 0.000 0.312 176 I C 0.134 176.244 176.117 -0.012 0.000 0.988 176 I CA -0.749 60.518 61.300 -0.055 0.000 1.182 176 I CB 1.350 39.302 38.000 -0.080 0.000 1.368 176 I HN 0.507 nan 8.210 nan 0.000 0.511 177 E N 3.680 123.882 120.200 0.003 0.000 2.259 177 E HA 0.357 4.702 4.350 -0.008 0.000 0.281 177 E C -1.247 175.373 176.600 0.032 0.000 1.037 177 E CA -0.541 55.876 56.400 0.028 0.000 0.854 177 E CB 0.968 30.678 29.700 0.016 0.000 1.051 177 E HN 0.554 nan 8.360 nan 0.000 0.409 178 L N 3.276 124.541 121.223 0.069 0.000 2.375 178 L HA 0.516 4.851 4.340 -0.008 0.000 0.268 178 L C 0.888 177.784 176.870 0.044 0.000 1.058 178 L CA -0.655 54.234 54.840 0.081 0.000 0.803 178 L CB 1.524 43.673 42.059 0.149 0.000 1.212 178 L HN 0.671 nan 8.230 nan 0.000 0.451 179 G N 0.670 109.487 108.800 0.029 0.000 2.568 179 G HA2 0.517 4.472 3.960 -0.008 0.000 0.293 179 G HA3 0.517 4.472 3.960 -0.008 0.000 0.293 179 G C -2.685 172.210 174.900 -0.009 0.000 1.347 179 G CA -1.307 43.794 45.100 0.003 0.000 1.039 179 G HN 0.341 nan 8.290 nan 0.000 0.523 180 P HA 0.187 nan 4.420 nan 0.000 0.262 180 P C 0.444 177.719 177.300 -0.042 0.000 1.182 180 P CA 0.336 63.418 63.100 -0.030 0.000 0.761 180 P CB 0.363 32.044 31.700 -0.031 0.000 0.795 181 L N -0.816 120.377 121.223 -0.050 0.000 4.560 181 L HA -0.269 4.066 4.340 -0.008 0.000 0.415 181 L C 0.206 177.013 176.870 -0.105 0.000 1.123 181 L CA 0.692 55.493 54.840 -0.066 0.000 0.991 181 L CB -1.189 40.833 42.059 -0.061 0.000 2.127 181 L HN 0.487 nan 8.230 nan 0.000 0.765 182 R N 0.211 120.646 120.500 -0.108 0.000 2.711 182 R HA 0.833 5.168 4.340 -0.008 0.000 0.284 182 R C -0.134 176.087 176.300 -0.131 0.000 0.968 182 R CA 0.252 56.232 56.100 -0.199 0.000 0.924 182 R CB 2.150 32.383 30.300 -0.112 0.000 1.162 182 R HN 0.244 nan 8.270 nan 0.000 0.465 183 S N 0.931 116.516 115.700 -0.192 0.000 2.611 183 S HA 0.790 5.255 4.470 -0.008 0.000 0.268 183 S C -1.225 173.380 174.600 0.007 0.000 1.156 183 S CA -1.004 57.164 58.200 -0.055 0.000 0.817 183 S CB 1.124 64.253 63.200 -0.117 0.000 1.122 183 S HN 0.568 nan 8.310 nan 0.000 0.466 184 F N -0.647 119.237 119.950 -0.110 0.000 2.923 184 F HA 0.829 5.353 4.527 -0.005 0.000 0.323 184 F C 0.132 175.880 175.800 -0.088 0.000 1.189 184 F CA -0.830 57.123 58.000 -0.079 0.000 0.930 184 F CB 1.142 40.184 39.000 0.070 0.000 1.414 184 F HN 0.839 nan 8.300 nan 0.000 0.496 185 K N -0.403 119.968 120.400 -0.047 0.000 2.631 185 K HA 0.516 4.831 4.320 -0.008 0.000 0.200 185 K C -0.823 175.628 176.600 -0.249 0.000 1.481 185 K CA 0.424 56.530 56.287 -0.301 0.000 1.087 185 K CB 1.039 33.365 32.500 -0.289 0.000 1.502 185 K HN 0.681 nan 8.250 nan 0.000 0.560 186 V N 2.102 121.980 119.914 -0.060 0.000 3.511 186 V HA -0.193 3.922 4.120 -0.008 0.000 0.502 186 V C -1.184 174.680 176.094 -0.384 0.000 0.682 186 V CA 0.546 62.807 62.300 -0.065 0.000 2.051 186 V CB -1.205 30.681 31.823 0.104 0.000 2.482 186 V HN 0.315 nan 8.190 nan 0.000 0.508 187 F N 2.818 122.786 119.950 0.030 0.000 2.563 187 F HA 0.651 5.174 4.527 -0.008 0.000 0.316 187 F C 0.162 175.973 175.800 0.018 0.000 1.076 187 F CA -0.849 57.170 58.000 0.031 0.000 0.921 187 F CB 1.989 41.018 39.000 0.048 0.000 1.209 187 F HN 0.501 nan 8.300 nan 0.000 0.462 188 K N 4.609 125.143 120.400 0.223 0.000 2.248 188 K HA 0.647 4.962 4.320 -0.008 0.000 0.281 188 K C -0.898 175.789 176.600 0.146 0.000 1.054 188 K CA -0.323 56.048 56.287 0.141 0.000 0.903 188 K CB 0.647 33.206 32.500 0.099 0.000 1.077 188 K HN 0.766 nan 8.250 nan 0.000 0.474 189 I N 0.081 120.721 120.570 0.117 0.000 2.910 189 I HA 0.462 4.627 4.170 -0.008 0.000 0.310 189 I C -0.718 175.452 176.117 0.087 0.000 1.043 189 I CA -1.243 60.124 61.300 0.110 0.000 1.053 189 I CB 1.700 39.777 38.000 0.129 0.000 1.242 189 I HN 0.490 nan 8.210 nan 0.000 0.452 190 K N 4.089 124.533 120.400 0.074 0.000 2.322 190 K HA 0.401 4.716 4.320 -0.008 0.000 0.283 190 K C -2.401 174.232 176.600 0.055 0.000 1.042 190 K CA -1.389 54.932 56.287 0.056 0.000 0.958 190 K CB 0.678 33.203 32.500 0.041 0.000 0.984 190 K HN 0.502 nan 8.250 nan 0.000 0.473 191 P HA 0.141 nan 4.420 nan 0.000 0.287 191 P C -0.968 176.349 177.300 0.029 0.000 1.294 191 P CA -0.349 62.778 63.100 0.045 0.000 0.776 191 P CB 1.097 32.827 31.700 0.050 0.000 0.889 192 E N 2.923 123.133 120.200 0.016 0.000 2.383 192 E HA 0.034 4.379 4.350 -0.008 0.000 0.264 192 E C 0.971 177.574 176.600 0.004 0.000 1.050 192 E CA -0.201 56.199 56.400 -0.000 0.000 0.896 192 E CB 0.872 30.558 29.700 -0.023 0.000 0.982 192 E HN 0.292 nan 8.360 nan 0.000 0.424 193 K N 1.403 121.800 120.400 -0.004 0.000 2.026 193 K HA -0.070 4.245 4.320 -0.008 0.000 0.208 193 K C 0.681 177.280 176.600 -0.002 0.000 1.048 193 K CA 1.261 57.550 56.287 0.003 0.000 0.929 193 K CB -0.005 32.492 32.500 -0.005 0.000 0.713 193 K HN 0.276 nan 8.250 nan 0.000 0.439 194 R N 0.917 121.384 120.500 -0.055 0.000 2.349 194 R HA 0.075 4.410 4.340 -0.008 0.000 0.299 194 R C 1.093 177.314 176.300 -0.133 0.000 1.027 194 R CA -0.356 55.668 56.100 -0.127 0.000 0.958 194 R CB 0.486 30.643 30.300 -0.239 0.000 1.047 194 R HN 0.394 nan 8.270 nan 0.000 0.468 195 W N 3.100 124.346 121.300 -0.090 0.000 2.392 195 W HA -0.208 4.447 4.660 -0.009 0.000 0.279 195 W C 0.390 176.791 176.519 -0.197 0.000 1.225 195 W CA 0.673 57.939 57.345 -0.133 0.000 1.233 195 W CB -0.297 29.096 29.460 -0.112 0.000 1.122 195 W HN 0.567 nan 8.180 nan 0.000 0.561 196 Q N 1.132 120.328 119.800 -1.006 0.000 2.124 196 Q HA -0.149 4.186 4.340 -0.008 0.000 0.202 196 Q C 1.788 177.530 176.000 -0.430 0.000 0.977 196 Q CA 2.217 57.383 55.803 -1.060 0.000 0.850 196 Q CB -0.463 27.535 28.738 -1.233 0.000 0.901 196 Q HN 0.209 nan 8.270 nan 0.000 0.429 197 D N -0.266 119.957 120.400 -0.294 0.000 2.234 197 D HA -0.015 4.620 4.640 -0.008 0.000 0.205 197 D C 1.745 177.978 176.300 -0.112 0.000 0.962 197 D CA 0.562 54.473 54.000 -0.150 0.000 0.855 197 D CB 0.120 40.856 40.800 -0.108 0.000 0.951 197 D HN 0.264 nan 8.370 nan 0.000 0.500 198 I N 0.526 121.032 120.570 -0.106 0.000 2.179 198 I HA -0.264 3.901 4.170 -0.008 0.000 0.242 198 I C 2.552 178.571 176.117 -0.163 0.000 1.088 198 I CA 0.862 62.103 61.300 -0.099 0.000 1.357 198 I CB -0.224 37.735 38.000 -0.069 0.000 1.051 198 I HN -0.061 nan 8.210 nan 0.000 0.409 199 S N 0.564 116.188 115.700 -0.127 0.000 2.368 199 S HA -0.176 4.289 4.470 -0.008 0.000 0.225 199 S C 2.114 176.631 174.600 -0.138 0.000 1.030 199 S CA 1.446 59.569 58.200 -0.128 0.000 0.999 199 S CB -0.111 63.089 63.200 -0.001 0.000 0.844 199 S HN 0.270 nan 8.310 nan 0.000 0.459 200 M N 0.192 119.737 119.600 -0.091 0.000 2.200 200 M HA 0.032 4.507 4.480 -0.008 0.000 0.265 200 M C 1.963 178.235 176.300 -0.046 0.000 1.066 200 M CA 0.952 56.229 55.300 -0.037 0.000 1.127 200 M CB -0.325 32.278 32.600 0.004 0.000 1.379 200 M HN 0.310 nan 8.290 nan 0.000 0.420 201 M N -0.056 119.495 119.600 -0.081 0.000 2.539 201 M HA -0.111 4.364 4.480 -0.008 0.000 0.261 201 M C 1.800 177.936 176.300 -0.274 0.000 1.069 201 M CA 1.360 56.588 55.300 -0.121 0.000 1.081 201 M CB -1.139 31.410 32.600 -0.085 0.000 1.412 201 M HN 0.261 nan 8.290 nan 0.000 0.482 202 R N -0.594 119.666 120.500 -0.399 0.000 2.120 202 R HA -0.110 4.225 4.340 -0.008 0.000 0.234 202 R C 2.097 178.212 176.300 -0.309 0.000 1.123 202 R CA 1.062 56.753 56.100 -0.683 0.000 0.975 202 R CB -0.214 29.482 30.300 -1.008 0.000 0.866 202 R HN 0.304 nan 8.270 nan 0.000 0.446 203 M N 0.841 120.312 119.600 -0.216 0.000 2.108 203 M HA -0.173 4.302 4.480 -0.008 0.000 0.261 203 M C 2.157 178.284 176.300 -0.288 0.000 1.066 203 M CA 1.611 56.823 55.300 -0.145 0.000 1.107 203 M CB -0.744 31.826 32.600 -0.049 0.000 1.356 203 M HN 0.080 nan 8.290 nan 0.000 0.406 204 K N -0.176 119.848 120.400 -0.628 0.000 2.001 204 K HA -0.119 4.196 4.320 -0.008 0.000 0.208 204 K C 1.858 178.229 176.600 -0.381 0.000 1.048 204 K CA 1.910 57.669 56.287 -0.880 0.000 0.932 204 K CB -0.046 31.562 32.500 -1.487 0.000 0.715 204 K HN 0.230 nan 8.250 nan 0.000 0.437 205 T N 1.920 116.346 114.554 -0.213 0.000 2.684 205 T HA -0.153 4.192 4.350 -0.008 0.000 0.267 205 T C 1.916 176.681 174.700 0.108 0.000 1.036 205 T CA 1.720 63.836 62.100 0.026 0.000 1.148 205 T CB -0.241 68.772 68.868 0.242 0.000 0.863 205 T HN 0.203 nan 8.240 nan 0.000 0.436 206 I N 1.263 121.892 120.570 0.098 0.000 2.163 206 I HA -0.147 4.018 4.170 -0.008 0.000 0.243 206 I C 2.938 179.023 176.117 -0.054 0.000 1.085 206 I CA 1.413 62.743 61.300 0.050 0.000 1.347 206 I CB -0.833 37.212 38.000 0.075 0.000 1.044 206 I HN 0.333 nan 8.210 nan 0.000 0.408 207 G N 0.437 109.181 108.800 -0.093 0.000 2.440 207 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.218 207 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.218 207 G C 1.486 176.292 174.900 -0.158 0.000 1.154 207 G CA 0.802 45.826 45.100 -0.127 0.000 0.767 207 G HN 0.456 nan 8.290 nan 0.000 0.552 208 E N -0.256 119.841 120.200 -0.171 0.000 2.110 208 E HA -0.129 4.216 4.350 -0.008 0.000 0.193 208 E C 2.224 178.619 176.600 -0.340 0.000 0.988 208 E CA 0.884 57.143 56.400 -0.234 0.000 0.804 208 E CB -0.236 29.311 29.700 -0.255 0.000 0.745 208 E HN 0.531 nan 8.360 nan 0.000 0.458 209 H N -0.195 118.679 119.070 -0.327 0.000 2.462 209 H HA -0.032 4.519 4.556 -0.009 0.000 0.292 209 H C 2.098 177.015 175.328 -0.685 0.000 1.049 209 H CA 0.707 56.432 56.048 -0.538 0.000 1.334 209 H CB 0.250 29.654 29.762 -0.597 0.000 1.404 209 H HN 0.116 nan 8.280 nan 0.000 0.544 210 I N 0.185 120.541 120.570 -0.357 0.000 2.179 210 I HA -0.206 3.959 4.170 -0.008 0.000 0.242 210 I C 2.573 178.491 176.117 -0.332 0.000 1.088 210 I CA 0.767 61.859 61.300 -0.346 0.000 1.357 210 I CB -0.660 37.205 38.000 -0.225 0.000 1.051 210 I HN -0.031 nan 8.210 nan 0.000 0.409 211 V N 0.597 120.356 119.914 -0.259 0.000 2.358 211 V HA -0.244 3.871 4.120 -0.008 0.000 0.246 211 V C 2.625 178.614 176.094 -0.175 0.000 1.047 211 V CA 1.752 63.929 62.300 -0.205 0.000 1.035 211 V CB -1.273 30.463 31.823 -0.145 0.000 0.658 211 V HN 0.478 nan 8.190 nan 0.000 0.452 212 A N 0.187 122.893 122.820 -0.190 0.000 1.898 212 A HA -0.170 4.145 4.320 -0.008 0.000 0.216 212 A C 1.906 179.547 177.584 0.095 0.000 1.181 212 A CA 2.476 54.477 52.037 -0.061 0.000 0.620 212 A CB -0.344 18.602 19.000 -0.091 0.000 0.819 212 A HN 0.952 nan 8.150 nan 0.000 0.442 213 H N -5.227 113.819 119.070 -0.039 0.000 2.950 213 H HA 0.281 4.832 4.556 -0.007 0.000 0.202 213 H C 1.389 176.711 175.328 -0.010 0.000 0.893 213 H CA 0.159 56.246 56.048 0.065 0.000 0.931 213 H CB -0.490 29.346 29.762 0.122 0.000 1.158 213 H HN 0.159 nan 8.280 nan 0.000 0.545 214 I N 2.417 122.656 120.570 -0.551 0.000 2.248 214 I HA -0.301 3.864 4.170 -0.008 0.000 0.248 214 I C 2.564 178.579 176.117 -0.171 0.000 1.107 214 I CA 2.244 63.358 61.300 -0.310 0.000 1.373 214 I CB -0.413 37.263 38.000 -0.541 0.000 1.055 214 I HN 0.530 nan 8.210 nan 0.000 0.418 215 Q N 0.353 119.970 119.800 -0.305 0.000 2.226 215 Q HA -0.217 4.118 4.340 -0.008 0.000 0.204 215 Q C 1.597 177.440 176.000 -0.261 0.000 0.975 215 Q CA 1.518 57.130 55.803 -0.318 0.000 0.866 215 Q CB -0.360 28.114 28.738 -0.441 0.000 0.915 215 Q HN 0.591 nan 8.270 nan 0.000 0.440 216 H N 0.167 119.236 119.070 -0.001 0.000 2.563 216 H HA 0.178 4.729 4.556 -0.007 0.000 0.264 216 H C 0.728 176.087 175.328 0.053 0.000 0.957 216 H CA 0.878 56.940 56.048 0.023 0.000 1.173 216 H CB 0.565 30.350 29.762 0.038 0.000 1.420 216 H HN 0.586 nan 8.280 nan 0.000 0.551 217 E N 0.622 120.927 120.200 0.175 0.000 2.372 217 E HA 0.108 4.453 4.350 -0.008 0.000 0.201 217 E C 0.615 177.299 176.600 0.139 0.000 0.938 217 E CA 0.140 56.651 56.400 0.184 0.000 0.944 217 E CB 1.249 31.127 29.700 0.297 0.000 0.937 217 E HN 0.129 nan 8.360 nan 0.000 0.495 218 V N -2.086 117.890 119.914 0.104 0.000 3.141 218 V HA 0.344 4.458 4.120 -0.008 0.000 0.312 218 V C -0.306 175.770 176.094 -0.029 0.000 1.157 218 V CA -0.854 61.490 62.300 0.074 0.000 1.041 218 V CB 2.260 34.171 31.823 0.147 0.000 1.071 218 V HN -0.174 nan 8.190 nan 0.000 0.441 219 D N 0.153 120.510 120.400 -0.072 0.000 2.324 219 D HA 0.246 4.881 4.640 -0.008 0.000 0.212 219 D C -0.318 175.597 176.300 -0.643 0.000 0.984 219 D CA 1.501 55.309 54.000 -0.320 0.000 0.885 219 D CB 0.615 41.267 40.800 -0.247 0.000 0.996 219 D HN 0.500 nan 8.370 nan 0.000 0.505 220 F N 0.175 120.103 119.950 -0.036 0.000 2.588 220 F HA 0.457 4.979 4.527 -0.008 0.000 0.310 220 F C -0.607 175.187 175.800 -0.010 0.000 1.082 220 F CA -1.160 56.798 58.000 -0.070 0.000 0.929 220 F CB 2.311 41.233 39.000 -0.129 0.000 1.254 220 F HN -0.318 nan 8.300 nan 0.000 0.455 221 L N 2.237 123.525 121.223 0.109 0.000 2.422 221 L HA 0.725 5.060 4.340 -0.008 0.000 0.264 221 L C -2.047 174.787 176.870 -0.061 0.000 0.984 221 L CA -0.429 54.477 54.840 0.110 0.000 0.819 221 L CB 1.651 43.744 42.059 0.057 0.000 1.330 221 L HN 0.472 nan 8.230 nan 0.000 0.410 222 F N 2.767 122.812 119.950 0.159 0.000 2.532 222 F HA 0.643 5.164 4.527 -0.009 0.000 0.321 222 F C -0.429 175.303 175.800 -0.114 0.000 1.089 222 F CA -0.336 57.692 58.000 0.046 0.000 0.926 222 F CB 1.966 41.068 39.000 0.169 0.000 1.168 222 F HN 0.426 nan 8.300 nan 0.000 0.459 223 C N 4.666 123.857 119.300 -0.181 0.000 2.340 223 C HA 0.772 5.227 4.460 -0.008 0.000 0.323 223 C C -0.228 174.578 174.990 -0.307 0.000 1.260 223 C CA -1.021 57.777 59.018 -0.367 0.000 1.464 223 C CB -0.016 27.196 27.740 -0.880 0.000 2.156 223 C HN 0.708 nan 8.230 nan 0.000 0.476 224 M N 1.524 121.035 119.600 -0.148 0.000 2.644 224 M HA 0.404 4.879 4.480 -0.008 0.000 0.304 224 M C -1.018 175.139 176.300 -0.237 0.000 1.215 224 M CA -0.477 54.724 55.300 -0.165 0.000 0.871 224 M CB 1.688 34.227 32.600 -0.102 0.000 1.740 224 M HN 0.501 nan 8.290 nan 0.000 0.464 225 D N 0.663 120.905 120.400 -0.263 0.000 2.344 225 D HA 0.114 4.749 4.640 -0.008 0.000 0.244 225 D C 0.383 176.403 176.300 -0.467 0.000 1.134 225 D CA -0.045 53.786 54.000 -0.282 0.000 0.930 225 D CB 1.698 42.333 40.800 -0.276 0.000 1.175 225 D HN 0.324 nan 8.370 nan 0.000 0.437 226 V N 1.178 120.856 119.914 -0.393 0.000 3.174 226 V HA -0.061 4.054 4.120 -0.008 0.000 0.254 226 V C 0.409 176.349 176.094 -0.257 0.000 1.120 226 V CA 0.659 62.661 62.300 -0.496 0.000 1.114 226 V CB -0.175 31.539 31.823 -0.182 0.000 0.756 226 V HN 0.572 nan 8.190 nan 0.000 0.467 227 D N 1.993 122.192 120.400 -0.335 0.000 3.032 227 D HA 0.073 4.708 4.640 -0.008 0.000 0.241 227 D C 0.205 176.317 176.300 -0.313 0.000 1.196 227 D CA -0.069 53.544 54.000 -0.645 0.000 0.927 227 D CB -0.239 40.049 40.800 -0.853 0.000 1.129 227 D HN 0.788 nan 8.370 nan 0.000 0.458 228 Q N -1.581 118.178 119.800 -0.068 0.000 2.630 228 Q HA 0.569 4.904 4.340 -0.008 0.000 0.295 228 Q C -1.452 174.656 176.000 0.179 0.000 0.944 228 Q CA -1.267 54.564 55.803 0.048 0.000 0.766 228 Q CB 1.878 30.599 28.738 -0.029 0.000 1.471 228 Q HN 0.035 nan 8.270 nan 0.000 0.416 229 V N -2.062 117.917 119.914 0.109 0.000 2.808 229 V HA 0.633 4.748 4.120 -0.008 0.000 0.308 229 V C -0.981 175.136 176.094 0.039 0.000 1.099 229 V CA -0.941 61.426 62.300 0.113 0.000 0.920 229 V CB 1.231 33.156 31.823 0.170 0.000 1.014 229 V HN 0.733 nan 8.190 nan 0.000 0.425 230 F N 3.059 123.010 119.950 0.002 0.000 2.529 230 F HA 0.423 4.946 4.527 -0.008 0.000 0.365 230 F C 1.555 177.377 175.800 0.037 0.000 1.102 230 F CA 0.331 58.355 58.000 0.040 0.000 1.271 230 F CB 0.972 40.019 39.000 0.078 0.000 1.120 230 F HN 0.587 nan 8.300 nan 0.000 0.579 231 Q N 0.663 120.478 119.800 0.025 0.000 2.353 231 Q HA 0.174 4.509 4.340 -0.008 0.000 0.240 231 Q C -0.127 175.601 176.000 -0.453 0.000 0.868 231 Q CA 0.504 56.259 55.803 -0.081 0.000 0.944 231 Q CB 0.925 29.696 28.738 0.056 0.000 1.104 231 Q HN 0.663 nan 8.270 nan 0.000 0.531 232 D N -0.493 119.553 120.400 -0.591 0.000 2.692 232 D HA 0.137 4.772 4.640 -0.008 0.000 0.303 232 D C -0.893 175.299 176.300 -0.180 0.000 1.278 232 D CA -0.503 53.190 54.000 -0.512 0.000 0.852 232 D CB 1.422 42.136 40.800 -0.144 0.000 1.375 232 D HN -0.325 nan 8.370 nan 0.000 0.453 233 K N 1.025 121.476 120.400 0.085 0.000 2.466 233 K HA 0.021 4.336 4.320 -0.008 0.000 0.278 233 K C -0.229 176.512 176.600 0.235 0.000 1.048 233 K CA 0.432 56.849 56.287 0.218 0.000 1.088 233 K CB -0.412 32.197 32.500 0.182 0.000 0.884 233 K HN 0.309 nan 8.250 nan 0.000 0.478 234 F N 2.725 122.790 119.950 0.191 0.000 2.366 234 F HA 0.318 4.840 4.527 -0.008 0.000 0.357 234 F C 0.653 176.467 175.800 0.023 0.000 1.107 234 F CA -0.491 57.659 58.000 0.249 0.000 1.208 234 F CB 0.578 39.904 39.000 0.544 0.000 1.464 234 F HN 0.562 nan 8.300 nan 0.000 0.501 235 G N 1.333 110.160 108.800 0.045 0.000 2.702 235 G HA2 0.296 4.251 3.960 -0.008 0.000 0.254 235 G HA3 0.296 4.251 3.960 -0.008 0.000 0.254 235 G C 0.920 175.683 174.900 -0.227 0.000 1.380 235 G CA -0.089 44.960 45.100 -0.084 0.000 1.042 235 G HN 0.522 nan 8.290 nan 0.000 0.557 236 V N -0.654 119.103 119.914 -0.261 0.000 2.794 236 V HA -0.138 3.977 4.120 -0.008 0.000 0.260 236 V C 2.224 178.069 176.094 -0.415 0.000 1.103 236 V CA 2.481 64.541 62.300 -0.400 0.000 1.125 236 V CB -0.767 30.859 31.823 -0.329 0.000 0.702 236 V HN 0.738 nan 8.190 nan 0.000 0.494 237 E N 2.584 122.542 120.200 -0.404 0.000 2.409 237 E HA -0.185 4.160 4.350 -0.008 0.000 0.198 237 E C 1.807 178.085 176.600 -0.536 0.000 1.024 237 E CA 1.601 57.682 56.400 -0.532 0.000 0.861 237 E CB -0.820 28.569 29.700 -0.519 0.000 0.788 237 E HN 0.841 nan 8.360 nan 0.000 0.521 238 T N -1.363 112.911 114.554 -0.465 0.000 3.060 238 T HA 0.256 4.601 4.350 -0.008 0.000 0.249 238 T C 1.111 175.735 174.700 -0.127 0.000 1.079 238 T CA -0.396 61.491 62.100 -0.356 0.000 1.013 238 T CB -0.205 68.404 68.868 -0.430 0.000 0.975 238 T HN 0.004 nan 8.240 nan 0.000 0.518 239 L N 1.552 122.563 121.223 -0.353 0.000 2.439 239 L HA 0.635 4.970 4.340 -0.008 0.000 0.269 239 L C 0.963 177.535 176.870 -0.496 0.000 1.179 239 L CA 0.088 54.564 54.840 -0.607 0.000 0.828 239 L CB 0.521 41.812 42.059 -1.279 0.000 1.106 239 L HN 0.509 nan 8.230 nan 0.000 0.467 240 G N 0.709 109.277 108.800 -0.386 0.000 2.328 240 G HA2 0.102 4.056 3.960 -0.008 0.000 0.295 240 G HA3 0.102 4.056 3.960 -0.008 0.000 0.295 240 G C -0.095 174.928 174.900 0.204 0.000 1.413 240 G CA -0.517 44.570 45.100 -0.021 0.000 0.817 240 G HN 0.438 nan 8.290 nan 0.000 0.546 241 E N -0.321 120.006 120.200 0.211 0.000 2.065 241 E HA -0.099 4.246 4.350 -0.008 0.000 0.201 241 E C 1.357 178.037 176.600 0.134 0.000 1.016 241 E CA 2.071 58.578 56.400 0.177 0.000 0.818 241 E CB -0.236 29.547 29.700 0.138 0.000 0.749 241 E HN 0.768 nan 8.360 nan 0.000 0.453 242 S N -0.463 115.307 115.700 0.116 0.000 2.677 242 S HA 0.542 5.007 4.470 -0.008 0.000 0.283 242 S C -0.567 174.065 174.600 0.054 0.000 1.159 242 S CA -0.984 57.299 58.200 0.138 0.000 1.001 242 S CB 2.137 65.475 63.200 0.229 0.000 1.032 242 S HN -0.086 nan 8.310 nan 0.000 0.487 243 V N 1.989 121.929 119.914 0.043 0.000 2.487 243 V HA 0.900 5.015 4.120 -0.008 0.000 0.298 243 V C 0.267 176.351 176.094 -0.017 0.000 1.028 243 V CA -0.489 61.802 62.300 -0.014 0.000 0.860 243 V CB 1.287 33.134 31.823 0.039 0.000 0.991 243 V HN 1.231 nan 8.190 nan 0.000 0.427 244 A N 3.599 126.256 122.820 -0.272 0.000 2.354 244 A HA 0.906 5.221 4.320 -0.008 0.000 0.321 244 A C -0.779 176.793 177.584 -0.021 0.000 1.125 244 A CA -0.708 51.111 52.037 -0.362 0.000 0.799 244 A CB 1.880 20.042 19.000 -1.398 0.000 1.293 244 A HN 0.758 nan 8.150 nan 0.000 0.452 245 Q N 0.804 120.710 119.800 0.178 0.000 2.322 245 Q HA 0.600 4.935 4.340 -0.008 0.000 0.265 245 Q C -1.583 174.617 176.000 0.333 0.000 0.985 245 Q CA -0.197 55.751 55.803 0.241 0.000 0.849 245 Q CB 1.089 30.004 28.738 0.295 0.000 1.274 245 Q HN 0.638 nan 8.270 nan 0.000 0.449 246 L N 3.546 124.898 121.223 0.216 0.000 2.360 246 L HA 0.243 4.578 4.340 -0.008 0.000 0.276 246 L C 0.573 177.620 176.870 0.295 0.000 1.121 246 L CA -0.289 54.678 54.840 0.212 0.000 0.845 246 L CB 0.969 43.083 42.059 0.091 0.000 1.143 246 L HN 0.604 nan 8.230 nan 0.000 0.452 247 Q N 1.773 121.775 119.800 0.338 0.000 2.313 247 Q HA 0.075 4.410 4.340 -0.008 0.000 0.266 247 Q C 0.767 176.992 176.000 0.375 0.000 0.989 247 Q CA 0.189 56.204 55.803 0.353 0.000 0.890 247 Q CB 1.725 30.696 28.738 0.389 0.000 1.200 247 Q HN 0.843 nan 8.270 nan 0.000 0.396 248 A N 3.706 126.717 122.820 0.318 0.000 1.978 248 A HA -0.147 4.168 4.320 -0.008 0.000 0.220 248 A C 1.614 179.282 177.584 0.139 0.000 1.170 248 A CA 1.881 54.031 52.037 0.189 0.000 0.636 248 A CB -0.483 18.318 19.000 -0.332 0.000 0.810 248 A HN 0.866 nan 8.150 nan 0.000 0.448 249 G N -3.421 105.374 108.800 -0.009 0.000 2.777 249 G HA2 0.091 4.046 3.960 -0.008 0.000 0.211 249 G HA3 0.091 4.046 3.960 -0.008 0.000 0.211 249 G C 0.835 175.497 174.900 -0.396 0.000 1.149 249 G CA 0.467 45.409 45.100 -0.263 0.000 0.785 249 G HN 0.647 nan 8.290 nan 0.000 0.536 250 W N -0.772 120.609 121.300 0.136 0.000 2.534 250 W HA 0.250 4.905 4.660 -0.009 0.000 0.339 250 W C 1.630 178.305 176.519 0.259 0.000 0.961 250 W CA -0.925 56.503 57.345 0.138 0.000 1.545 250 W CB -0.190 29.274 29.460 0.008 0.000 1.104 250 W HN 0.280 nan 8.180 nan 0.000 0.538 251 Y N 0.533 121.066 120.300 0.388 0.000 2.465 251 Y HA -0.045 4.500 4.550 -0.008 0.000 0.289 251 Y C 1.474 177.629 175.900 0.424 0.000 1.150 251 Y CA 1.412 59.761 58.100 0.415 0.000 1.293 251 Y CB -0.486 38.201 38.460 0.378 0.000 0.977 251 Y HN -0.128 nan 8.280 nan 0.000 0.556 252 K N 0.597 120.869 120.400 -0.214 0.000 2.353 252 K HA 0.415 4.730 4.320 -0.008 0.000 0.195 252 K C 0.781 177.413 176.600 0.053 0.000 1.031 252 K CA 0.249 56.437 56.287 -0.166 0.000 1.079 252 K CB 0.457 32.712 32.500 -0.409 0.000 0.857 252 K HN 0.311 nan 8.250 nan 0.000 0.535 253 A N 1.464 124.420 122.820 0.227 0.000 2.272 253 A HA 0.174 4.489 4.320 -0.008 0.000 0.275 253 A C -0.357 177.255 177.584 0.047 0.000 1.096 253 A CA -0.363 51.812 52.037 0.231 0.000 0.822 253 A CB 0.356 19.672 19.000 0.527 0.000 1.088 253 A HN 0.024 nan 8.150 nan 0.000 0.495 254 D N 0.215 120.512 120.400 -0.172 0.000 2.253 254 D HA 0.310 4.945 4.640 -0.008 0.000 0.249 254 D C -1.681 174.026 176.300 -0.988 0.000 1.049 254 D CA -1.282 52.490 54.000 -0.380 0.000 0.929 254 D CB 1.147 41.827 40.800 -0.200 0.000 1.176 254 D HN 0.115 nan 8.370 nan 0.000 0.437 255 P HA -0.161 nan 4.420 nan 0.000 0.216 255 P C 0.806 177.661 177.300 -0.740 0.000 1.154 255 P CA 1.185 63.547 63.100 -1.230 0.000 0.865 255 P CB 0.286 31.783 31.700 -0.340 0.000 0.789 256 N N -0.889 117.616 118.700 -0.324 0.000 2.585 256 N HA -0.105 4.630 4.740 -0.008 0.000 0.188 256 N C 0.906 176.404 175.510 -0.019 0.000 1.102 256 N CA 0.968 54.017 53.050 -0.001 0.000 0.920 256 N CB -0.543 38.017 38.487 0.121 0.000 0.963 256 N HN 0.297 nan 8.380 nan 0.000 0.447 257 D N -0.512 119.747 120.400 -0.236 0.000 2.355 257 D HA 0.043 4.678 4.640 -0.008 0.000 0.206 257 D C 0.427 176.527 176.300 -0.333 0.000 1.010 257 D CA -0.073 53.879 54.000 -0.080 0.000 0.875 257 D CB 0.204 41.079 40.800 0.126 0.000 0.966 257 D HN 0.195 nan 8.370 nan 0.000 0.512 258 F N 1.970 121.540 119.950 -0.632 0.000 2.602 258 F HA -0.043 4.479 4.527 -0.008 0.000 0.367 258 F C 1.669 176.839 175.800 -1.050 0.000 1.126 258 F CA -0.094 57.196 58.000 -1.185 0.000 1.321 258 F CB 0.484 38.748 39.000 -1.226 0.000 1.094 258 F HN -0.198 nan 8.300 nan 0.000 0.594 259 T N 0.768 114.677 114.554 -1.076 0.000 3.607 259 T HA 0.195 4.540 4.350 -0.008 0.000 0.225 259 T C -0.212 174.544 174.700 0.093 0.000 0.904 259 T CA -0.346 61.518 62.100 -0.393 0.000 0.962 259 T CB -1.191 67.562 68.868 -0.193 0.000 1.221 259 T HN 0.350 nan 8.240 nan 0.000 0.641 260 Y N 0.835 121.171 120.300 0.060 0.000 2.330 260 Y HA 0.262 4.807 4.550 -0.008 0.000 0.341 260 Y C 1.145 177.064 175.900 0.030 0.000 1.278 260 Y CA -1.358 56.814 58.100 0.121 0.000 1.453 260 Y CB 0.527 38.980 38.460 -0.012 0.000 1.342 260 Y HN 0.255 nan 8.280 nan 0.000 0.590 261 E N 1.419 121.724 120.200 0.175 0.000 2.324 261 E HA 0.044 4.389 4.350 -0.008 0.000 0.271 261 E C -0.102 176.554 176.600 0.092 0.000 1.028 261 E CA -0.110 56.325 56.400 0.059 0.000 0.890 261 E CB 0.568 30.251 29.700 -0.028 0.000 1.004 261 E HN 0.387 nan 8.360 nan 0.000 0.431 262 R N 3.824 124.387 120.500 0.105 0.000 2.397 262 R HA 0.201 4.536 4.340 -0.008 0.000 0.241 262 R C -0.099 176.381 176.300 0.300 0.000 0.914 262 R CA -0.048 56.170 56.100 0.197 0.000 1.071 262 R CB 0.085 30.442 30.300 0.094 0.000 1.116 262 R HN 0.400 nan 8.270 nan 0.000 0.524 263 R N 1.880 122.458 120.500 0.130 0.000 2.221 263 R HA 0.108 4.443 4.340 -0.008 0.000 0.327 263 R C 1.280 177.369 176.300 -0.352 0.000 1.033 263 R CA -0.130 55.920 56.100 -0.084 0.000 0.887 263 R CB 0.952 31.209 30.300 -0.071 0.000 1.057 263 R HN 0.099 nan 8.270 nan 0.000 0.455 264 K N 1.644 121.565 120.400 -0.799 0.000 2.281 264 K HA -0.183 4.132 4.320 -0.008 0.000 0.203 264 K C 0.395 176.749 176.600 -0.409 0.000 1.046 264 K CA 1.410 57.054 56.287 -1.071 0.000 0.938 264 K CB 0.169 32.161 32.500 -0.847 0.000 0.737 264 K HN 0.388 nan 8.250 nan 0.000 0.458 265 E N 1.373 121.421 120.200 -0.252 0.000 2.338 265 E HA -0.012 4.333 4.350 -0.008 0.000 0.197 265 E C 0.433 176.977 176.600 -0.093 0.000 1.007 265 E CA 0.434 56.749 56.400 -0.140 0.000 0.849 265 E CB 0.192 29.828 29.700 -0.108 0.000 0.774 265 E HN 0.280 nan 8.360 nan 0.000 0.506 266 S N -0.753 114.896 115.700 -0.085 0.000 2.554 266 S HA 0.505 4.970 4.470 -0.008 0.000 0.278 266 S C 1.063 175.665 174.600 0.004 0.000 1.242 266 S CA -0.120 58.057 58.200 -0.038 0.000 1.051 266 S CB 1.368 64.534 63.200 -0.058 0.000 0.986 266 S HN 0.159 nan 8.310 nan 0.000 0.502 267 A N 3.725 126.562 122.820 0.028 0.000 2.121 267 A HA 0.219 4.534 4.320 -0.008 0.000 0.218 267 A C 1.931 179.525 177.584 0.016 0.000 1.154 267 A CA 1.404 53.474 52.037 0.056 0.000 0.679 267 A CB -0.782 18.284 19.000 0.111 0.000 0.795 267 A HN 1.134 nan 8.150 nan 0.000 0.458 268 A N -1.769 120.973 122.820 -0.129 0.000 2.251 268 A HA 0.275 4.590 4.320 -0.008 0.000 0.209 268 A C 0.693 178.208 177.584 -0.114 0.000 1.187 268 A CA -0.373 51.514 52.037 -0.250 0.000 0.823 268 A CB -0.540 18.073 19.000 -0.646 0.000 0.846 268 A HN 0.518 nan 8.150 nan 0.000 0.486 269 Y N 1.000 121.207 120.300 -0.155 0.000 2.805 269 Y HA 0.214 4.759 4.550 -0.008 0.000 0.331 269 Y C -0.270 175.545 175.900 -0.141 0.000 1.241 269 Y CA 0.077 58.101 58.100 -0.126 0.000 1.546 269 Y CB -0.072 38.335 38.460 -0.087 0.000 1.248 269 Y HN 0.220 nan 8.280 nan 0.000 0.559 270 I N 9.974 130.114 120.570 -0.716 0.000 2.439 270 I HA 0.260 4.425 4.170 -0.008 0.000 0.283 270 I C -2.287 173.304 176.117 -0.877 0.000 1.023 270 I CA -2.213 58.641 61.300 -0.743 0.000 1.100 270 I CB 1.857 39.461 38.000 -0.661 0.000 1.238 270 I HN 0.511 nan 8.210 nan 0.000 0.445 271 P HA 0.093 nan 4.420 nan 0.000 0.272 271 P C -0.498 176.677 177.300 -0.210 0.000 1.223 271 P CA -0.034 62.765 63.100 -0.502 0.000 0.784 271 P CB 0.557 32.126 31.700 -0.218 0.000 0.923 272 F N 0.438 120.385 119.950 -0.004 0.000 2.553 272 F HA 0.297 4.819 4.527 -0.008 0.000 0.356 272 F C 2.058 177.860 175.800 0.003 0.000 1.142 272 F CA 2.109 60.120 58.000 0.017 0.000 1.322 272 F CB -0.298 38.716 39.000 0.023 0.000 1.126 272 F HN 0.704 nan 8.300 nan 0.000 0.599 273 G N 1.049 109.954 108.800 0.175 0.000 2.194 273 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.236 273 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.236 273 G C -0.124 174.808 174.900 0.054 0.000 0.987 273 G CA -0.144 45.013 45.100 0.094 0.000 0.635 273 G HN 0.584 nan 8.290 nan 0.000 0.520 274 E N -0.630 119.597 120.200 0.045 0.000 2.359 274 E HA 0.625 4.970 4.350 -0.008 0.000 0.266 274 E C 0.191 176.865 176.600 0.123 0.000 0.920 274 E CA -0.419 56.001 56.400 0.034 0.000 0.788 274 E CB 2.245 31.919 29.700 -0.043 0.000 1.279 274 E HN 1.529 nan 8.360 nan 0.000 0.438 275 G N 1.201 110.081 108.800 0.134 0.000 2.697 275 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.684 275 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.684 275 G C -0.627 174.432 174.900 0.265 0.000 1.274 275 G CA -0.598 44.682 45.100 0.301 0.000 0.806 275 G HN 0.534 nan 8.290 nan 0.000 0.644 276 D N -0.168 120.416 120.400 0.307 0.000 2.840 276 D HA 0.313 4.947 4.640 -0.008 0.000 0.277 276 D C 0.600 176.764 176.300 -0.226 0.000 1.066 276 D CA 1.265 55.333 54.000 0.114 0.000 0.979 276 D CB 0.400 41.513 40.800 0.522 0.000 1.157 276 D HN 0.304 nan 8.370 nan 0.000 0.466 277 F N -1.161 118.936 119.950 0.245 0.000 2.715 277 F HA 0.344 4.866 4.527 -0.008 0.000 0.318 277 F C -1.037 174.372 175.800 -0.652 0.000 1.141 277 F CA -1.274 56.663 58.000 -0.104 0.000 0.950 277 F CB 1.521 40.328 39.000 -0.320 0.000 1.374 277 F HN -0.291 nan 8.300 nan 0.000 0.477 278 Y N 1.595 121.340 120.300 -0.924 0.000 2.369 278 Y HA 0.513 5.058 4.550 -0.008 0.000 0.337 278 Y C -1.291 174.400 175.900 -0.349 0.000 0.961 278 Y CA -0.969 56.640 58.100 -0.817 0.000 1.186 278 Y CB 0.385 38.114 38.460 -1.218 0.000 1.139 278 Y HN 0.401 nan 8.280 nan 0.000 0.494 279 Y N 4.096 124.217 120.300 -0.299 0.000 2.320 279 Y HA 0.228 4.773 4.550 -0.008 0.000 0.324 279 Y C 0.276 176.142 175.900 -0.057 0.000 1.190 279 Y CA -0.544 57.528 58.100 -0.047 0.000 1.215 279 Y CB 0.678 39.216 38.460 0.130 0.000 1.221 279 Y HN 0.572 nan 8.280 nan 0.000 0.486 280 H N 1.273 120.475 119.070 0.220 0.000 2.527 280 H HA 0.393 4.944 4.556 -0.008 0.000 0.321 280 H C 0.205 175.647 175.328 0.190 0.000 1.087 280 H CA -0.280 55.874 56.048 0.177 0.000 1.337 280 H CB 1.331 31.215 29.762 0.202 0.000 1.440 280 H HN 0.963 nan 8.280 nan 0.000 0.490 281 A N 4.044 127.046 122.820 0.303 0.000 2.238 281 A HA 0.070 4.385 4.320 -0.008 0.000 0.208 281 A C 2.059 179.696 177.584 0.088 0.000 1.177 281 A CA 0.782 52.938 52.037 0.199 0.000 0.804 281 A CB -0.307 18.791 19.000 0.164 0.000 0.823 281 A HN 0.792 nan 8.150 nan 0.000 0.482 282 A N -0.405 122.222 122.820 -0.321 0.000 2.119 282 A HA 0.354 4.669 4.320 -0.008 0.000 0.217 282 A C 0.718 178.185 177.584 -0.195 0.000 1.153 282 A CA 0.722 52.486 52.037 -0.454 0.000 0.692 282 A CB -0.231 18.134 19.000 -1.059 0.000 0.799 282 A HN 0.449 nan 8.150 nan 0.000 0.458 283 I N -0.679 119.896 120.570 0.008 0.000 2.649 283 I HA 0.497 4.662 4.170 -0.008 0.000 0.289 283 I C -1.197 175.170 176.117 0.417 0.000 1.222 283 I CA -0.690 60.702 61.300 0.154 0.000 1.046 283 I CB 2.179 40.274 38.000 0.158 0.000 1.272 283 I HN 0.293 nan 8.210 nan 0.000 0.425 284 F N 3.690 123.823 119.950 0.305 0.000 2.719 284 F HA 0.953 5.476 4.527 -0.008 0.000 0.309 284 F C -0.364 175.573 175.800 0.228 0.000 1.138 284 F CA -0.501 57.676 58.000 0.296 0.000 0.943 284 F CB 1.436 40.587 39.000 0.252 0.000 1.304 284 F HN 0.613 nan 8.300 nan 0.000 0.445 285 G N -0.379 108.540 108.800 0.198 0.000 2.428 285 G HA2 0.782 4.737 3.960 -0.008 0.000 0.305 285 G HA3 0.782 4.737 3.960 -0.008 0.000 0.305 285 G C -0.718 174.081 174.900 -0.168 0.000 1.260 285 G CA -0.018 44.929 45.100 -0.254 0.000 0.853 285 G HN 2.301 nan 8.290 nan 0.000 0.480 286 G N -1.771 106.875 108.800 -0.256 0.000 2.334 286 G HA2 0.580 4.535 3.960 -0.008 0.000 0.249 286 G HA3 0.580 4.535 3.960 -0.008 0.000 0.249 286 G C 0.071 175.008 174.900 0.061 0.000 1.327 286 G CA 0.835 45.926 45.100 -0.015 0.000 0.979 286 G HN 2.096 nan 8.290 nan 0.000 0.471 287 T N -0.386 114.193 114.554 0.042 0.000 2.868 287 T HA 0.547 4.892 4.350 -0.008 0.000 0.292 287 T C -1.224 173.421 174.700 -0.091 0.000 1.028 287 T CA -0.379 61.648 62.100 -0.120 0.000 1.059 287 T CB 1.752 70.523 68.868 -0.163 0.000 0.991 287 T HN 0.200 nan 8.240 nan 0.000 0.531 288 P HA -0.119 nan 4.420 nan 0.000 0.216 288 P C 1.689 178.931 177.300 -0.097 0.000 1.154 288 P CA 1.361 64.392 63.100 -0.115 0.000 0.865 288 P CB -0.244 31.368 31.700 -0.147 0.000 0.789 289 T N -0.628 113.871 114.554 -0.091 0.000 2.684 289 T HA -0.186 4.159 4.350 -0.008 0.000 0.267 289 T C 1.809 176.489 174.700 -0.034 0.000 1.036 289 T CA 1.256 63.318 62.100 -0.064 0.000 1.148 289 T CB -0.687 68.150 68.868 -0.051 0.000 0.863 289 T HN 0.156 nan 8.240 nan 0.000 0.436 290 Q N 0.442 120.235 119.800 -0.011 0.000 2.119 290 Q HA 0.011 4.346 4.340 -0.008 0.000 0.201 290 Q C 2.661 178.664 176.000 0.005 0.000 0.972 290 Q CA 0.864 56.684 55.803 0.029 0.000 0.847 290 Q CB -0.813 27.967 28.738 0.071 0.000 0.903 290 Q HN 0.410 nan 8.270 nan 0.000 0.433 291 V N 1.265 121.178 119.914 -0.001 0.000 2.515 291 V HA -0.210 3.905 4.120 -0.008 0.000 0.250 291 V C 2.311 178.379 176.094 -0.044 0.000 1.058 291 V CA 1.164 63.473 62.300 0.015 0.000 1.064 291 V CB -0.630 31.211 31.823 0.030 0.000 0.675 291 V HN 0.216 nan 8.190 nan 0.000 0.461 292 L N 1.093 122.278 121.223 -0.064 0.000 2.046 292 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 292 L C 2.076 178.890 176.870 -0.094 0.000 1.077 292 L CA 2.345 57.136 54.840 -0.083 0.000 0.747 292 L CB -0.983 41.024 42.059 -0.087 0.000 0.896 292 L HN 0.392 nan 8.230 nan 0.000 0.432 293 N N -0.681 117.971 118.700 -0.081 0.000 2.270 293 N HA -0.126 4.609 4.740 -0.008 0.000 0.181 293 N C 1.779 177.135 175.510 -0.256 0.000 1.016 293 N CA 1.447 54.455 53.050 -0.070 0.000 0.870 293 N CB -0.183 38.326 38.487 0.038 0.000 0.979 293 N HN 0.479 nan 8.380 nan 0.000 0.431 294 I N -0.051 120.240 120.570 -0.466 0.000 2.113 294 I HA -0.295 3.870 4.170 -0.008 0.000 0.238 294 I C 2.332 178.052 176.117 -0.661 0.000 1.070 294 I CA 1.679 62.348 61.300 -1.052 0.000 1.332 294 I CB -0.834 36.670 38.000 -0.826 0.000 1.044 294 I HN 0.353 nan 8.210 nan 0.000 0.402 295 T N -1.205 113.150 114.554 -0.331 0.000 2.684 295 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 295 T C 1.087 175.707 174.700 -0.134 0.000 1.036 295 T CA 0.761 62.747 62.100 -0.191 0.000 1.148 295 T CB -0.541 68.283 68.868 -0.074 0.000 0.863 295 T HN 0.306 nan 8.240 nan 0.000 0.436 296 Q N 0.664 120.395 119.800 -0.115 0.000 2.417 296 Q HA 0.232 4.567 4.340 -0.008 0.000 0.241 296 Q C 0.497 176.456 176.000 -0.069 0.000 1.008 296 Q CA -0.211 55.568 55.803 -0.040 0.000 0.901 296 Q CB 0.560 29.278 28.738 -0.034 0.000 1.259 296 Q HN 0.353 nan 8.270 nan 0.000 0.489 297 E N -1.100 119.090 120.200 -0.018 0.000 4.256 297 E HA -0.286 4.059 4.350 -0.008 0.000 0.163 297 E C 1.301 177.876 176.600 -0.043 0.000 1.088 297 E CA 1.724 58.123 56.400 -0.001 0.000 2.592 297 E CB -1.752 28.000 29.700 0.087 0.000 1.651 297 E HN 0.773 nan 8.360 nan 0.000 0.548 298 C N 0.766 119.996 119.300 -0.116 0.000 2.432 298 C HA -0.057 4.398 4.460 -0.008 0.000 0.277 298 C C 2.453 177.339 174.990 -0.173 0.000 1.249 298 C CA 1.198 60.128 59.018 -0.148 0.000 1.725 298 C CB -1.270 26.333 27.740 -0.230 0.000 2.028 298 C HN 0.476 nan 8.230 nan 0.000 0.477 299 F N 1.893 121.703 119.950 -0.233 0.000 2.171 299 F HA -0.098 4.425 4.527 -0.008 0.000 0.300 299 F C 2.215 177.896 175.800 -0.197 0.000 1.090 299 F CA 1.604 59.474 58.000 -0.217 0.000 1.293 299 F CB -0.462 38.444 39.000 -0.156 0.000 1.013 299 F HN 0.165 nan 8.300 nan 0.000 0.486 300 K N -0.401 119.882 120.400 -0.196 0.000 2.097 300 K HA -0.092 4.223 4.320 -0.008 0.000 0.206 300 K C 2.373 178.815 176.600 -0.263 0.000 1.049 300 K CA 1.184 57.329 56.287 -0.236 0.000 0.933 300 K CB -0.850 31.594 32.500 -0.095 0.000 0.717 300 K HN 0.411 nan 8.250 nan 0.000 0.442 301 G N 1.017 109.675 108.800 -0.237 0.000 2.408 301 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.217 301 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.217 301 G C 1.471 176.152 174.900 -0.365 0.000 1.150 301 G CA 0.459 45.456 45.100 -0.172 0.000 0.776 301 G HN 0.131 nan 8.290 nan 0.000 0.542 302 I N 0.335 120.483 120.570 -0.705 0.000 2.315 302 I HA -0.101 4.064 4.170 -0.008 0.000 0.248 302 I C 2.616 178.480 176.117 -0.422 0.000 1.117 302 I CA 0.659 61.594 61.300 -0.608 0.000 1.404 302 I CB -0.104 37.579 38.000 -0.527 0.000 1.071 302 I HN 0.127 nan 8.210 nan 0.000 0.419 303 L N 0.414 121.304 121.223 -0.555 0.000 2.109 303 L HA -0.191 4.144 4.340 -0.008 0.000 0.207 303 L C 2.601 179.322 176.870 -0.248 0.000 1.086 303 L CA 1.213 55.787 54.840 -0.444 0.000 0.760 303 L CB -0.560 41.175 42.059 -0.540 0.000 0.910 303 L HN 0.212 nan 8.230 nan 0.000 0.437 304 K N 0.474 120.750 120.400 -0.206 0.000 2.009 304 K HA -0.225 4.090 4.320 -0.008 0.000 0.210 304 K C 1.670 178.219 176.600 -0.084 0.000 1.049 304 K CA 2.012 58.228 56.287 -0.118 0.000 0.929 304 K CB -0.016 32.436 32.500 -0.080 0.000 0.714 304 K HN 0.146 nan 8.250 nan 0.000 0.440 305 D N 0.642 121.005 120.400 -0.061 0.000 2.149 305 D HA -0.142 4.493 4.640 -0.008 0.000 0.198 305 D C 1.704 177.970 176.300 -0.058 0.000 0.990 305 D CA 1.253 55.235 54.000 -0.030 0.000 0.839 305 D CB 0.017 40.838 40.800 0.035 0.000 0.948 305 D HN 0.275 nan 8.370 nan 0.000 0.460 306 K N 0.200 120.548 120.400 -0.087 0.000 2.097 306 K HA -0.087 4.228 4.320 -0.008 0.000 0.206 306 K C 1.817 178.373 176.600 -0.075 0.000 1.049 306 K CA 0.769 57.005 56.287 -0.086 0.000 0.933 306 K CB 0.141 32.574 32.500 -0.111 0.000 0.717 306 K HN -0.012 nan 8.250 nan 0.000 0.442 307 K N 0.577 120.930 120.400 -0.079 0.000 2.288 307 K HA 0.000 4.315 4.320 -0.008 0.000 0.201 307 K C 0.936 177.503 176.600 -0.055 0.000 1.048 307 K CA 0.733 56.980 56.287 -0.066 0.000 0.956 307 K CB 0.020 32.479 32.500 -0.069 0.000 0.746 307 K HN 0.137 nan 8.250 nan 0.000 0.461 308 N N 1.504 120.172 118.700 -0.054 0.000 2.251 308 N HA -0.051 4.684 4.740 -0.008 0.000 0.217 308 N C -0.652 174.829 175.510 -0.048 0.000 1.124 308 N CA 0.072 53.093 53.050 -0.049 0.000 0.843 308 N CB 0.291 38.749 38.487 -0.048 0.000 1.024 308 N HN 0.098 nan 8.380 nan 0.000 0.501 309 D N 0.933 121.303 120.400 -0.049 0.000 2.686 309 D HA -0.211 4.424 4.640 -0.008 0.000 0.235 309 D C -0.692 175.579 176.300 -0.050 0.000 1.160 309 D CA 0.625 54.597 54.000 -0.048 0.000 0.645 309 D CB -1.090 39.685 40.800 -0.043 0.000 1.039 309 D HN 0.458 nan 8.370 nan 0.000 0.423 310 I N -0.125 120.415 120.570 -0.050 0.000 2.802 310 I HA 0.454 4.619 4.170 -0.008 0.000 0.298 310 I C -1.239 174.849 176.117 -0.048 0.000 1.176 310 I CA -0.911 60.357 61.300 -0.054 0.000 1.025 310 I CB 1.896 39.863 38.000 -0.056 0.000 1.243 310 I HN 0.052 nan 8.210 nan 0.000 0.424 311 E N 5.646 125.809 120.200 -0.062 0.000 2.241 311 E HA 0.636 4.981 4.350 -0.008 0.000 0.263 311 E C -0.801 175.727 176.600 -0.120 0.000 0.882 311 E CA -0.763 55.604 56.400 -0.055 0.000 0.769 311 E CB 1.867 31.535 29.700 -0.052 0.000 1.185 311 E HN 0.773 nan 8.360 nan 0.000 0.415 312 A N 3.785 126.542 122.820 -0.104 0.000 2.587 312 A HA -0.117 4.198 4.320 -0.008 0.000 0.233 312 A C 1.161 178.513 177.584 -0.386 0.000 1.049 312 A CA 0.621 52.531 52.037 -0.211 0.000 0.754 312 A CB 0.476 19.332 19.000 -0.240 0.000 0.977 312 A HN 0.980 nan 8.150 nan 0.000 0.509 313 Q N 1.252 120.810 119.800 -0.403 0.000 2.077 313 Q HA -0.194 4.141 4.340 -0.008 0.000 0.206 313 Q C 0.332 175.731 176.000 -1.001 0.000 0.989 313 Q CA 2.224 57.616 55.803 -0.685 0.000 0.853 313 Q CB -0.066 28.282 28.738 -0.650 0.000 0.907 313 Q HN 0.882 nan 8.270 nan 0.000 0.418 314 W N -0.060 121.108 121.300 -0.219 0.000 2.616 314 W HA 0.229 4.884 4.660 -0.009 0.000 0.419 314 W C 0.021 176.527 176.519 -0.023 0.000 0.835 314 W CA -0.405 56.889 57.345 -0.084 0.000 2.483 314 W CB 0.130 29.680 29.460 0.149 0.000 1.289 314 W HN 0.387 nan 8.180 nan 0.000 0.755 315 H N -0.334 118.855 119.070 0.199 0.000 1.452 315 H HA -0.391 4.160 4.556 -0.008 0.000 0.090 315 H C 1.753 177.229 175.328 0.247 0.000 0.964 315 H CA 1.947 58.097 56.048 0.170 0.000 1.901 315 H CB -1.068 28.764 29.762 0.116 0.000 2.257 315 H HN 0.207 nan 8.280 nan 0.000 0.961 316 D N 0.860 121.465 120.400 0.341 0.000 2.221 316 D HA -0.175 4.460 4.640 -0.008 0.000 0.204 316 D C 1.744 178.151 176.300 0.178 0.000 0.982 316 D CA 1.701 55.831 54.000 0.216 0.000 0.857 316 D CB -0.514 40.344 40.800 0.098 0.000 0.934 316 D HN 0.712 nan 8.370 nan 0.000 0.475 317 E N 0.783 121.121 120.200 0.230 0.000 2.106 317 E HA -0.131 4.214 4.350 -0.008 0.000 0.192 317 E C 1.917 178.607 176.600 0.150 0.000 0.984 317 E CA 0.923 57.436 56.400 0.189 0.000 0.806 317 E CB 0.176 30.045 29.700 0.281 0.000 0.750 317 E HN 0.108 nan 8.360 nan 0.000 0.458 318 S N -0.036 115.777 115.700 0.189 0.000 2.356 318 S HA -0.160 4.305 4.470 -0.008 0.000 0.223 318 S C 1.734 176.295 174.600 -0.065 0.000 1.032 318 S CA 0.969 59.217 58.200 0.080 0.000 1.005 318 S CB -0.414 62.772 63.200 -0.024 0.000 0.867 318 S HN 0.440 nan 8.310 nan 0.000 0.449 319 H N 0.385 119.458 119.070 0.005 0.000 2.387 319 H HA 0.011 4.562 4.556 -0.008 0.000 0.299 319 H C 2.237 177.504 175.328 -0.103 0.000 1.090 319 H CA 1.253 57.271 56.048 -0.050 0.000 1.332 319 H CB -0.515 29.211 29.762 -0.060 0.000 1.386 319 H HN 0.225 nan 8.280 nan 0.000 0.516 320 L N 1.419 122.622 121.223 -0.032 0.000 2.046 320 L HA -0.136 4.199 4.340 -0.008 0.000 0.208 320 L C 1.904 178.706 176.870 -0.113 0.000 1.077 320 L CA 1.441 56.142 54.840 -0.231 0.000 0.747 320 L CB -0.595 41.301 42.059 -0.272 0.000 0.896 320 L HN 0.125 nan 8.230 nan 0.000 0.432 321 N N -0.255 118.455 118.700 0.017 0.000 2.166 321 N HA -0.213 4.522 4.740 -0.008 0.000 0.186 321 N C 1.824 177.328 175.510 -0.008 0.000 1.019 321 N CA 1.167 54.285 53.050 0.113 0.000 0.856 321 N CB -0.039 38.452 38.487 0.007 0.000 0.993 321 N HN 0.259 nan 8.380 nan 0.000 0.426 322 K N 0.919 121.262 120.400 -0.094 0.000 2.057 322 K HA -0.141 4.174 4.320 -0.008 0.000 0.206 322 K C 1.998 178.547 176.600 -0.085 0.000 1.050 322 K CA 1.044 57.251 56.287 -0.134 0.000 0.935 322 K CB -0.861 31.572 32.500 -0.113 0.000 0.715 322 K HN 0.178 nan 8.250 nan 0.000 0.439 323 Y N -0.079 120.111 120.300 -0.183 0.000 2.128 323 Y HA -0.159 4.386 4.550 -0.008 0.000 0.284 323 Y C 1.668 177.469 175.900 -0.166 0.000 1.154 323 Y CA 2.092 60.048 58.100 -0.240 0.000 1.149 323 Y CB -0.383 37.819 38.460 -0.429 0.000 0.976 323 Y HN 0.107 nan 8.280 nan 0.000 0.505 324 F N -1.169 118.791 119.950 0.017 0.000 2.451 324 F HA -0.157 4.365 4.527 -0.009 0.000 0.299 324 F C 2.009 177.756 175.800 -0.087 0.000 1.101 324 F CA 0.148 58.103 58.000 -0.075 0.000 1.436 324 F CB -0.032 38.868 39.000 -0.167 0.000 1.074 324 F HN 0.222 nan 8.300 nan 0.000 0.553 325 L N 0.198 121.467 121.223 0.077 0.000 2.068 325 L HA -0.094 4.241 4.340 -0.008 0.000 0.204 325 L C 1.843 178.623 176.870 -0.151 0.000 1.076 325 L CA 1.746 56.572 54.840 -0.023 0.000 0.753 325 L CB -0.559 41.437 42.059 -0.106 0.000 0.910 325 L HN 0.059 nan 8.230 nan 0.000 0.439 326 L N -0.483 120.612 121.223 -0.214 0.000 2.179 326 L HA 0.006 4.341 4.340 -0.008 0.000 0.208 326 L C 0.224 176.897 176.870 -0.328 0.000 1.096 326 L CA 0.451 55.136 54.840 -0.259 0.000 0.779 326 L CB -0.339 41.560 42.059 -0.268 0.000 0.922 326 L HN 0.305 nan 8.230 nan 0.000 0.443 327 N N 1.014 119.455 118.700 -0.432 0.000 2.746 327 N HA 0.143 4.878 4.740 -0.008 0.000 0.250 327 N C -0.882 174.493 175.510 -0.224 0.000 1.146 327 N CA -0.347 52.463 53.050 -0.401 0.000 0.828 327 N CB 1.133 39.198 38.487 -0.704 0.000 1.158 327 N HN -0.005 nan 8.380 nan 0.000 0.519 328 K N 1.964 122.153 120.400 -0.351 0.000 2.511 328 K HA 0.083 4.398 4.320 -0.008 0.000 0.280 328 K C -1.991 174.501 176.600 -0.179 0.000 1.008 328 K CA -0.821 55.156 56.287 -0.516 0.000 1.050 328 K CB 0.178 31.845 32.500 -1.390 0.000 0.889 328 K HN 0.338 nan 8.250 nan 0.000 0.484 329 P HA 0.031 nan 4.420 nan 0.000 0.275 329 P C 0.537 177.940 177.300 0.171 0.000 1.228 329 P CA -0.169 62.890 63.100 -0.069 0.000 0.786 329 P CB 0.567 31.953 31.700 -0.523 0.000 0.927 330 T N -1.064 113.566 114.554 0.126 0.000 3.088 330 T HA 0.052 4.397 4.350 -0.008 0.000 0.259 330 T C 0.566 175.326 174.700 0.100 0.000 1.122 330 T CA 0.596 62.794 62.100 0.164 0.000 1.095 330 T CB 0.016 68.960 68.868 0.128 0.000 0.930 330 T HN 0.498 nan 8.240 nan 0.000 0.508 331 K N 0.084 120.502 120.400 0.031 0.000 2.542 331 K HA 0.619 4.934 4.320 -0.008 0.000 0.259 331 K C -2.089 174.452 176.600 -0.097 0.000 0.932 331 K CA -0.957 55.307 56.287 -0.040 0.000 0.820 331 K CB 1.865 34.341 32.500 -0.040 0.000 1.345 331 K HN 0.181 nan 8.250 nan 0.000 0.432 332 I N 4.609 125.101 120.570 -0.130 0.000 2.608 332 I HA 0.368 4.533 4.170 -0.008 0.000 0.295 332 I C -0.696 175.307 176.117 -0.189 0.000 1.049 332 I CA -1.077 60.131 61.300 -0.153 0.000 1.063 332 I CB 1.901 39.794 38.000 -0.178 0.000 1.248 332 I HN 0.407 nan 8.210 nan 0.000 0.424 333 L N 4.247 125.357 121.223 -0.189 0.000 2.309 333 L HA 0.447 4.782 4.340 -0.008 0.000 0.282 333 L C 0.648 177.360 176.870 -0.263 0.000 1.036 333 L CA -0.563 54.100 54.840 -0.295 0.000 0.806 333 L CB 1.667 43.499 42.059 -0.377 0.000 1.220 333 L HN 0.710 nan 8.230 nan 0.000 0.429 334 S N 2.032 117.469 115.700 -0.437 0.000 2.596 334 S HA 0.211 4.676 4.470 -0.008 0.000 0.260 334 S C -1.931 172.403 174.600 -0.442 0.000 1.336 334 S CA -0.926 56.735 58.200 -0.899 0.000 0.993 334 S CB 0.644 62.646 63.200 -1.997 0.000 0.923 334 S HN 0.452 nan 8.310 nan 0.000 0.567 335 P HA 0.006 nan 4.420 nan 0.000 0.231 335 P C 0.709 177.999 177.300 -0.017 0.000 1.158 335 P CA 0.860 63.910 63.100 -0.084 0.000 0.763 335 P CB -0.084 31.572 31.700 -0.073 0.000 0.805 336 E N -1.747 118.292 120.200 -0.268 0.000 2.204 336 E HA -0.167 4.178 4.350 -0.008 0.000 0.194 336 E C 0.859 177.298 176.600 -0.269 0.000 0.989 336 E CA 0.913 57.135 56.400 -0.297 0.000 0.824 336 E CB -0.443 29.039 29.700 -0.364 0.000 0.756 336 E HN 0.437 nan 8.360 nan 0.000 0.477 337 Y N -1.147 119.087 120.300 -0.109 0.000 2.529 337 Y HA 0.103 4.648 4.550 -0.009 0.000 0.290 337 Y C 0.525 176.506 175.900 0.135 0.000 1.177 337 Y CA -0.058 58.013 58.100 -0.049 0.000 1.305 337 Y CB 0.727 39.056 38.460 -0.218 0.000 1.047 337 Y HN -0.004 nan 8.280 nan 0.000 0.522 338 C N 1.150 120.620 119.300 0.284 0.000 2.944 338 C HA 0.123 4.578 4.460 -0.008 0.000 0.348 338 C C -0.895 174.393 174.990 0.497 0.000 0.862 338 C CA -1.184 58.067 59.018 0.389 0.000 1.131 338 C CB -1.205 26.786 27.740 0.418 0.000 1.552 338 C HN 0.533 nan 8.230 nan 0.000 0.630 339 W N 3.450 124.767 121.300 0.029 0.000 2.496 339 W HA 0.481 5.136 4.660 -0.009 0.000 0.327 339 W C -0.757 175.352 176.519 -0.683 0.000 1.086 339 W CA 0.085 57.254 57.345 -0.294 0.000 1.222 339 W CB 1.336 30.536 29.460 -0.434 0.000 1.304 339 W HN 0.658 nan 8.180 nan 0.000 0.547 340 D N 4.098 123.244 120.400 -2.091 0.000 2.467 340 D HA 0.101 4.736 4.640 -0.008 0.000 0.220 340 D C 0.429 175.881 176.300 -1.413 0.000 1.103 340 D CA -0.277 52.532 54.000 -1.984 0.000 0.886 340 D CB 0.084 39.427 40.800 -2.429 0.000 1.025 340 D HN 0.336 nan 8.370 nan 0.000 0.514 341 Y N 1.512 121.464 120.300 -0.580 0.000 2.465 341 Y HA -0.191 4.354 4.550 -0.009 0.000 0.289 341 Y C 1.929 177.750 175.900 -0.131 0.000 1.150 341 Y CA 0.682 58.693 58.100 -0.148 0.000 1.293 341 Y CB -0.076 38.402 38.460 0.030 0.000 0.977 341 Y HN 0.614 nan 8.280 nan 0.000 0.556 342 H N 0.240 119.201 119.070 -0.182 0.000 2.489 342 H HA -0.131 4.420 4.556 -0.008 0.000 0.293 342 H C 1.702 176.943 175.328 -0.145 0.000 1.066 342 H CA 1.547 57.510 56.048 -0.142 0.000 1.305 342 H CB -0.299 29.348 29.762 -0.192 0.000 1.386 342 H HN 0.360 nan 8.280 nan 0.000 0.551 343 I N -0.591 119.792 120.570 -0.312 0.000 2.761 343 I HA 0.086 4.251 4.170 -0.008 0.000 0.261 343 I C 1.591 177.705 176.117 -0.004 0.000 1.198 343 I CA 0.538 61.689 61.300 -0.248 0.000 1.482 343 I CB -0.237 37.564 38.000 -0.332 0.000 1.100 343 I HN 0.562 nan 8.210 nan 0.000 0.445 344 G N 1.348 110.226 108.800 0.131 0.000 2.445 344 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.212 344 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.212 344 G C -1.023 174.150 174.900 0.455 0.000 1.217 344 G CA -0.444 44.788 45.100 0.221 0.000 1.002 344 G HN 0.052 nan 8.290 nan 0.000 0.574 345 L N 2.481 123.872 121.223 0.281 0.000 2.514 345 L HA 0.562 4.897 4.340 -0.008 0.000 0.257 345 L C -1.576 175.323 176.870 0.049 0.000 1.101 345 L CA -1.173 53.773 54.840 0.177 0.000 0.911 345 L CB 0.976 43.130 42.059 0.158 0.000 1.162 345 L HN 0.716 nan 8.230 nan 0.000 0.477 346 P HA 0.250 nan 4.420 nan 0.000 0.273 346 P C 0.721 178.000 177.300 -0.034 0.000 1.250 346 P CA -0.079 63.039 63.100 0.029 0.000 0.793 346 P CB 0.935 32.699 31.700 0.106 0.000 1.011 347 A N 0.895 123.708 122.820 -0.011 0.000 1.917 347 A HA -0.230 4.085 4.320 -0.008 0.000 0.219 347 A C 1.806 179.361 177.584 -0.048 0.000 1.182 347 A CA 2.122 54.140 52.037 -0.030 0.000 0.633 347 A CB -1.161 17.825 19.000 -0.023 0.000 0.819 347 A HN 0.574 nan 8.150 nan 0.000 0.448 348 D N -0.125 120.261 120.400 -0.022 0.000 2.178 348 D HA -0.073 4.562 4.640 -0.008 0.000 0.201 348 D C 0.507 176.807 176.300 0.000 0.000 0.980 348 D CA 0.686 54.675 54.000 -0.020 0.000 0.842 348 D CB -0.210 40.654 40.800 0.108 0.000 0.948 348 D HN 0.306 nan 8.370 nan 0.000 0.472 349 I N 2.341 122.807 120.570 -0.172 0.000 2.260 349 I HA 0.028 4.193 4.170 -0.008 0.000 0.297 349 I C 1.375 177.359 176.117 -0.222 0.000 1.143 349 I CA -0.150 60.942 61.300 -0.347 0.000 1.271 349 I CB 0.629 38.063 38.000 -0.944 0.000 1.461 349 I HN -0.227 nan 8.210 nan 0.000 0.530 350 K N 3.813 124.151 120.400 -0.103 0.000 2.044 350 K HA 0.104 4.419 4.320 -0.008 0.000 0.204 350 K C 0.389 176.944 176.600 -0.077 0.000 1.049 350 K CA 0.865 57.111 56.287 -0.069 0.000 0.945 350 K CB 0.220 32.707 32.500 -0.022 0.000 0.724 350 K HN 0.339 nan 8.250 nan 0.000 0.440 351 L N 0.948 122.114 121.223 -0.094 0.000 2.491 351 L HA 0.269 4.604 4.340 -0.008 0.000 0.267 351 L C -1.311 175.464 176.870 -0.159 0.000 0.971 351 L CA -0.573 54.213 54.840 -0.090 0.000 0.857 351 L CB 2.012 44.041 42.059 -0.050 0.000 1.226 351 L HN -0.255 nan 8.230 nan 0.000 0.408 352 V N 6.112 125.950 119.914 -0.127 0.000 2.470 352 V HA 0.182 4.297 4.120 -0.008 0.000 0.276 352 V C 0.843 176.864 176.094 -0.123 0.000 1.040 352 V CA -0.107 62.108 62.300 -0.141 0.000 1.008 352 V CB 0.896 32.691 31.823 -0.046 0.000 0.990 352 V HN 0.769 nan 8.190 nan 0.000 0.477 353 K N 3.540 123.821 120.400 -0.199 0.000 2.284 353 K HA 0.338 4.653 4.320 -0.008 0.000 0.198 353 K C 0.190 176.811 176.600 0.034 0.000 1.048 353 K CA 0.475 56.690 56.287 -0.120 0.000 0.987 353 K CB 0.272 32.597 32.500 -0.293 0.000 0.800 353 K HN 0.651 nan 8.250 nan 0.000 0.486 354 M N -0.167 119.444 119.600 0.019 0.000 2.413 354 M HA 0.309 4.784 4.480 -0.008 0.000 0.287 354 M C -1.785 174.562 176.300 0.078 0.000 1.186 354 M CA -0.359 54.941 55.300 -0.000 0.000 0.927 354 M CB 2.269 34.814 32.600 -0.091 0.000 1.715 354 M HN 0.019 nan 8.290 nan 0.000 0.478 355 S N 1.961 117.726 115.700 0.109 0.000 2.570 355 S HA 0.804 5.269 4.470 -0.008 0.000 0.286 355 S C -1.566 173.212 174.600 0.297 0.000 1.099 355 S CA -0.788 57.510 58.200 0.164 0.000 0.913 355 S CB 0.860 64.158 63.200 0.164 0.000 1.085 355 S HN 0.694 nan 8.310 nan 0.000 0.480 356 W N 1.688 122.970 121.300 -0.030 0.000 2.170 356 W HA 0.387 5.042 4.660 -0.008 0.000 0.336 356 W C 0.834 177.351 176.519 -0.004 0.000 1.283 356 W CA -0.759 56.568 57.345 -0.030 0.000 1.224 356 W CB 0.039 29.466 29.460 -0.055 0.000 1.132 356 W HN 0.572 nan 8.180 nan 0.000 0.571 357 Q N 1.070 120.970 119.800 0.168 0.000 2.260 357 Q HA 0.236 4.571 4.340 -0.008 0.000 0.242 357 Q C 0.097 176.162 176.000 0.108 0.000 0.932 357 Q CA -0.243 55.634 55.803 0.123 0.000 0.891 357 Q CB 1.100 29.851 28.738 0.021 0.000 1.222 357 Q HN 0.320 nan 8.270 nan 0.000 0.453 358 T N 2.922 117.544 114.554 0.114 0.000 2.940 358 T HA 0.061 4.406 4.350 -0.008 0.000 0.309 358 T C 0.316 174.998 174.700 -0.031 0.000 1.056 358 T CA -0.251 61.874 62.100 0.041 0.000 1.137 358 T CB 0.375 69.262 68.868 0.032 0.000 0.976 358 T HN 0.094 nan 8.240 nan 0.000 0.547 359 K N 3.105 123.404 120.400 -0.168 0.000 2.326 359 K HA 0.195 4.510 4.320 -0.008 0.000 0.275 359 K C 0.415 176.804 176.600 -0.352 0.000 1.018 359 K CA 0.064 56.103 56.287 -0.413 0.000 0.962 359 K CB 0.578 32.605 32.500 -0.789 0.000 0.953 359 K HN 0.675 nan 8.250 nan 0.000 0.475 360 E N 1.868 121.860 120.200 -0.346 0.000 4.120 360 E HA 0.087 4.432 4.350 -0.008 0.000 0.202 360 E C 0.211 176.716 176.600 -0.158 0.000 1.067 360 E CA -0.038 56.232 56.400 -0.216 0.000 1.424 360 E CB 0.156 29.751 29.700 -0.176 0.000 1.164 360 E HN 0.524 nan 8.360 nan 0.000 0.439 361 Y N 0.316 120.525 120.300 -0.152 0.000 2.193 361 Y HA -0.323 4.222 4.550 -0.009 0.000 0.285 361 Y C 2.486 178.305 175.900 -0.135 0.000 1.166 361 Y CA 1.076 59.069 58.100 -0.178 0.000 1.181 361 Y CB -0.165 38.188 38.460 -0.179 0.000 0.976 361 Y HN 0.296 nan 8.280 nan 0.000 0.520 362 N N 0.422 119.157 118.700 0.057 0.000 2.192 362 N HA -0.170 4.565 4.740 -0.008 0.000 0.188 362 N C 1.345 176.850 175.510 -0.008 0.000 1.013 362 N CA 1.661 54.726 53.050 0.025 0.000 0.863 362 N CB -0.291 38.204 38.487 0.013 0.000 0.990 362 N HN 0.109 nan 8.380 nan 0.000 0.430 363 V N -0.392 119.483 119.914 -0.065 0.000 2.436 363 V HA -0.051 4.064 4.120 -0.008 0.000 0.240 363 V C 2.239 178.255 176.094 -0.130 0.000 1.040 363 V CA 1.210 63.447 62.300 -0.105 0.000 1.052 363 V CB -0.310 31.403 31.823 -0.184 0.000 0.707 363 V HN 0.395 nan 8.190 nan 0.000 0.469 364 V N -1.190 118.585 119.914 -0.231 0.000 2.970 364 V HA 0.078 4.193 4.120 -0.008 0.000 0.260 364 V C 1.102 177.252 176.094 0.094 0.000 1.100 364 V CA 0.828 63.020 62.300 -0.180 0.000 1.122 364 V CB -0.763 30.711 31.823 -0.581 0.000 0.721 364 V HN 0.392 nan 8.190 nan 0.000 0.483 365 R N 0.994 121.522 120.500 0.045 0.000 2.664 365 R HA 0.510 4.845 4.340 -0.008 0.000 0.286 365 R C -0.023 176.323 176.300 0.076 0.000 0.967 365 R CA -0.309 55.818 56.100 0.045 0.000 0.933 365 R CB 1.023 31.170 30.300 -0.255 0.000 1.146 365 R HN 0.228 nan 8.270 nan 0.000 0.468 366 N N 1.210 119.996 118.700 0.143 0.000 2.184 366 N HA 0.004 4.739 4.740 -0.008 0.000 0.206 366 N C -0.663 174.936 175.510 0.147 0.000 1.151 366 N CA 0.154 53.279 53.050 0.126 0.000 0.878 366 N CB 0.441 38.994 38.487 0.111 0.000 1.014 366 N HN 0.624 nan 8.380 nan 0.000 0.512 367 N N -0.528 118.316 118.700 0.240 0.000 2.455 367 N HA 0.244 4.979 4.740 -0.008 0.000 0.278 367 N C -0.359 175.344 175.510 0.322 0.000 1.291 367 N CA -0.476 52.707 53.050 0.222 0.000 0.780 367 N CB 1.752 40.332 38.487 0.156 0.000 1.520 367 N HN -0.385 nan 8.380 nan 0.000 0.486 368 V N 0.000 120.047 119.914 0.222 0.000 2.409 368 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 368 V CA 0.000 62.449 62.300 0.248 0.000 1.235 368 V CB 0.000 31.907 31.823 0.139 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556