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 1k4v_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 SVAQLQAWWY 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 0.000 176.634 176.600 0.056 0.000 0.988 82 K CA 0.000 56.364 56.287 0.128 0.000 0.838 82 K CB 0.000 32.557 32.500 0.095 0.000 1.064 83 L N 1.611 122.795 121.223 -0.066 0.000 2.543 83 L HA 0.108 4.446 4.340 -0.003 0.000 0.285 83 L C -0.099 176.749 176.870 -0.038 0.000 1.236 83 L CA 1.195 55.872 54.840 -0.271 0.000 0.871 83 L CB 0.373 41.979 42.059 -0.756 0.000 1.121 83 L HN 0.139 nan 8.230 nan 0.000 0.501 84 K N 3.825 124.238 120.400 0.022 0.000 2.203 84 K HA 0.162 4.480 4.320 -0.003 0.000 0.251 84 K C 0.632 177.308 176.600 0.126 0.000 0.944 84 K CA -0.723 55.607 56.287 0.073 0.000 0.829 84 K CB 1.763 34.290 32.500 0.046 0.000 1.125 84 K HN 0.721 nan 8.250 nan 0.000 0.430 85 L N 3.351 124.627 121.223 0.088 0.000 2.043 85 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 85 L C 1.702 178.406 176.870 -0.276 0.000 1.075 85 L CA 2.429 57.234 54.840 -0.057 0.000 0.752 85 L CB -0.567 41.456 42.059 -0.059 0.000 0.891 85 L HN 0.755 nan 8.230 nan 0.000 0.432 86 S N -1.824 113.814 115.700 -0.103 0.000 2.522 86 S HA -0.070 4.398 4.470 -0.003 0.000 0.227 86 S C 1.517 176.086 174.600 -0.051 0.000 0.986 86 S CA 0.540 58.685 58.200 -0.093 0.000 0.929 86 S CB -0.602 62.582 63.200 -0.027 0.000 0.769 86 S HN 0.468 nan 8.310 nan 0.000 0.529 87 D N 1.666 122.075 120.400 0.015 0.000 2.182 87 D HA -0.100 4.538 4.640 -0.003 0.000 0.201 87 D C 1.506 177.910 176.300 0.174 0.000 0.986 87 D CA 1.286 55.343 54.000 0.094 0.000 0.847 87 D CB -0.114 40.759 40.800 0.121 0.000 0.942 87 D HN 0.860 nan 8.370 nan 0.000 0.467 88 W N -1.590 119.746 121.300 0.060 0.000 2.413 88 W HA 0.294 4.952 4.660 -0.002 0.000 0.288 88 W C -0.568 176.072 176.519 0.203 0.000 0.958 88 W CA -0.527 56.881 57.345 0.104 0.000 1.333 88 W CB -0.095 29.411 29.460 0.078 0.000 1.002 88 W HN -0.244 nan 8.180 nan 0.000 0.562 89 F N 4.223 123.703 119.950 -0.784 0.000 2.477 89 F HA 0.505 5.030 4.527 -0.003 0.000 0.335 89 F C -0.975 174.583 175.800 -0.403 0.000 1.130 89 F CA -1.252 56.243 58.000 -0.842 0.000 0.948 89 F CB 1.158 39.199 39.000 -1.599 0.000 1.154 89 F HN -0.223 nan 8.300 nan 0.000 0.439 90 N N 8.324 126.551 118.700 -0.788 0.000 2.626 90 N HA 0.382 5.120 4.740 -0.003 0.000 0.249 90 N C -2.250 172.791 175.510 -0.781 0.000 1.021 90 N CA -2.534 50.178 53.050 -0.564 0.000 0.886 90 N CB 1.894 40.238 38.487 -0.240 0.000 1.149 90 N HN 0.258 nan 8.380 nan 0.000 0.517 91 P HA -0.042 nan 4.420 nan 0.000 0.221 91 P C 1.057 178.036 177.300 -0.534 0.000 1.150 91 P CA 0.870 63.497 63.100 -0.789 0.000 0.800 91 P CB 0.015 31.320 31.700 -0.660 0.000 0.787 92 F N 0.647 120.453 119.950 -0.240 0.000 2.451 92 F HA -0.039 4.486 4.527 -0.003 0.000 0.299 92 F C 2.155 177.858 175.800 -0.162 0.000 1.101 92 F CA 0.667 58.568 58.000 -0.165 0.000 1.436 92 F CB -0.535 38.385 39.000 -0.133 0.000 1.074 92 F HN -0.179 nan 8.300 nan 0.000 0.553 93 K N 0.218 120.583 120.400 -0.059 0.000 2.362 93 K HA 0.007 4.325 4.320 -0.003 0.000 0.200 93 K C 0.396 176.933 176.600 -0.105 0.000 1.046 93 K CA 0.738 56.976 56.287 -0.081 0.000 0.952 93 K CB -0.005 32.423 32.500 -0.120 0.000 0.753 93 K HN 0.116 nan 8.250 nan 0.000 0.466 94 R N 0.645 121.054 120.500 -0.151 0.000 2.644 94 R HA 0.160 4.498 4.340 -0.003 0.000 0.271 94 R C -2.163 174.006 176.300 -0.219 0.000 1.687 94 R CA -1.438 54.542 56.100 -0.200 0.000 1.655 94 R CB 0.836 30.986 30.300 -0.249 0.000 1.285 94 R HN -0.044 nan 8.270 nan 0.000 0.643 95 P HA -0.018 nan 4.420 nan 0.000 0.229 95 P C 0.341 177.570 177.300 -0.118 0.000 1.160 95 P CA 0.786 63.828 63.100 -0.097 0.000 0.777 95 P CB 0.689 32.373 31.700 -0.027 0.000 0.814 96 E N -0.272 119.829 120.200 -0.165 0.000 2.476 96 E HA 0.098 4.447 4.350 -0.003 0.000 0.196 96 E C 0.581 177.067 176.600 -0.191 0.000 1.029 96 E CA -0.215 56.099 56.400 -0.143 0.000 0.896 96 E CB 0.132 29.758 29.700 -0.123 0.000 1.012 96 E HN 0.190 nan 8.360 nan 0.000 0.475 97 V N -3.393 116.334 119.914 -0.311 0.000 3.126 97 V HA 0.550 4.668 4.120 -0.003 0.000 0.314 97 V C 0.221 176.215 176.094 -0.166 0.000 1.138 97 V CA -1.316 60.760 62.300 -0.372 0.000 1.034 97 V CB 1.897 33.019 31.823 -1.170 0.000 1.075 97 V HN -0.291 nan 8.190 nan 0.000 0.442 98 V N 2.474 122.449 119.914 0.100 0.000 2.439 98 V HA 0.295 4.413 4.120 -0.003 0.000 0.271 98 V C 1.461 177.740 176.094 0.307 0.000 1.040 98 V CA 0.952 63.386 62.300 0.223 0.000 1.002 98 V CB 0.420 32.466 31.823 0.372 0.000 1.000 98 V HN 1.215 nan 8.190 nan 0.000 0.477 99 T N 1.229 115.897 114.554 0.190 0.000 2.975 99 T HA 0.395 4.743 4.350 -0.003 0.000 0.257 99 T C 0.311 175.147 174.700 0.226 0.000 1.003 99 T CA -0.156 62.119 62.100 0.292 0.000 0.932 99 T CB 0.454 69.412 68.868 0.149 0.000 1.087 99 T HN 0.316 nan 8.240 nan 0.000 0.512 100 M N 2.987 122.640 119.600 0.087 0.000 2.378 100 M HA 0.408 4.886 4.480 -0.003 0.000 0.289 100 M C -0.458 175.792 176.300 -0.084 0.000 1.136 100 M CA -0.485 54.802 55.300 -0.021 0.000 0.917 100 M CB 2.159 34.745 32.600 -0.023 0.000 1.669 100 M HN 0.318 nan 8.290 nan 0.000 0.461 101 T N -1.078 113.307 114.554 -0.282 0.000 2.874 101 T HA 0.382 4.730 4.350 -0.003 0.000 0.281 101 T C 1.143 175.622 174.700 -0.369 0.000 0.994 101 T CA -0.653 61.160 62.100 -0.478 0.000 1.015 101 T CB 1.105 69.125 68.868 -1.414 0.000 1.028 101 T HN 0.822 nan 8.240 nan 0.000 0.523 102 K N -0.093 120.186 120.400 -0.201 0.000 2.280 102 K HA -0.090 4.228 4.320 -0.003 0.000 0.202 102 K C 1.240 177.919 176.600 0.131 0.000 1.047 102 K CA 1.087 57.394 56.287 0.032 0.000 0.942 102 K CB -0.435 32.163 32.500 0.164 0.000 0.739 102 K HN 0.907 nan 8.250 nan 0.000 0.457 103 W N 1.537 122.895 121.300 0.097 0.000 3.400 103 W HA 0.371 5.029 4.660 -0.003 0.000 0.347 103 W C -0.664 175.893 176.519 0.064 0.000 1.218 103 W CA -0.900 56.490 57.345 0.075 0.000 1.837 103 W CB 0.434 29.939 29.460 0.076 0.000 1.067 103 W HN -0.149 nan 8.180 nan 0.000 0.701 104 K N -0.436 119.873 120.400 -0.151 0.000 3.117 104 K HA -0.228 4.090 4.320 -0.003 0.000 0.269 104 K C 0.059 176.563 176.600 -0.161 0.000 1.098 104 K CA 1.276 57.487 56.287 -0.126 0.000 0.785 104 K CB -2.395 30.101 32.500 -0.008 0.000 1.242 104 K HN 0.514 nan 8.250 nan 0.000 0.491 105 A N 1.366 123.971 122.820 -0.358 0.000 2.331 105 A HA 0.572 4.890 4.320 -0.003 0.000 0.283 105 A C -1.887 175.520 177.584 -0.295 0.000 1.142 105 A CA -1.221 50.670 52.037 -0.243 0.000 0.812 105 A CB 0.479 19.393 19.000 -0.143 0.000 1.074 105 A HN 0.039 nan 8.150 nan 0.000 0.497 106 P HA 0.277 nan 4.420 nan 0.000 0.278 106 P C -0.760 176.345 177.300 -0.325 0.000 1.238 106 P CA -0.119 62.650 63.100 -0.552 0.000 0.794 106 P CB 1.139 32.112 31.700 -1.212 0.000 0.955 107 V N 3.761 123.595 119.914 -0.135 0.000 2.328 107 V HA 0.129 4.247 4.120 -0.003 0.000 0.278 107 V C 0.478 176.671 176.094 0.166 0.000 1.021 107 V CA -0.736 61.549 62.300 -0.025 0.000 0.838 107 V CB 1.471 33.347 31.823 0.089 0.000 0.999 107 V HN 0.251 nan 8.190 nan 0.000 0.447 108 V N 5.140 125.054 119.914 -0.000 0.000 2.372 108 V HA 0.290 4.408 4.120 -0.003 0.000 0.261 108 V C -0.425 175.763 176.094 0.157 0.000 1.055 108 V CA -0.333 62.099 62.300 0.220 0.000 0.930 108 V CB 0.104 31.957 31.823 0.050 0.000 1.031 108 V HN 0.843 nan 8.190 nan 0.000 0.479 109 W N 2.088 123.599 121.300 0.352 0.000 2.639 109 W HA 0.558 5.216 4.660 -0.003 0.000 0.347 109 W C 0.368 177.072 176.519 0.309 0.000 1.067 109 W CA -0.920 56.583 57.345 0.263 0.000 1.218 109 W CB 0.920 30.454 29.460 0.123 0.000 1.393 109 W HN 0.453 nan 8.180 nan 0.000 0.557 110 E N 0.924 121.406 120.200 0.471 0.000 2.558 110 E HA 0.297 4.645 4.350 -0.003 0.000 0.255 110 E C 1.084 177.745 176.600 0.101 0.000 0.968 110 E CA 2.070 58.641 56.400 0.284 0.000 0.939 110 E CB 0.216 30.000 29.700 0.139 0.000 0.921 110 E HN 0.657 nan 8.360 nan 0.000 0.477 111 G N 2.883 111.602 108.800 -0.135 0.000 2.279 111 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.223 111 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.223 111 G C 1.066 175.861 174.900 -0.175 0.000 1.015 111 G CA 0.778 45.777 45.100 -0.167 0.000 0.621 111 G HN 0.839 nan 8.290 nan 0.000 0.506 112 T N -1.183 113.336 114.554 -0.059 0.000 3.067 112 T HA 0.407 4.756 4.350 -0.003 0.000 0.257 112 T C 1.001 175.706 174.700 0.007 0.000 1.105 112 T CA 1.167 63.190 62.100 -0.127 0.000 1.104 112 T CB -0.194 68.581 68.868 -0.155 0.000 0.925 112 T HN 1.279 nan 8.240 nan 0.000 0.498 113 Y N 0.295 120.726 120.300 0.218 0.000 2.387 113 Y HA 0.724 5.272 4.550 -0.003 0.000 0.330 113 Y C -0.225 175.840 175.900 0.274 0.000 1.133 113 Y CA -2.302 56.036 58.100 0.397 0.000 1.152 113 Y CB 0.687 39.459 38.460 0.520 0.000 1.215 113 Y HN -0.172 nan 8.280 nan 0.000 0.466 114 N N 3.491 122.478 118.700 0.478 0.000 2.678 114 N HA 0.159 4.897 4.740 -0.003 0.000 0.231 114 N C 0.650 176.382 175.510 0.370 0.000 1.038 114 N CA -0.229 53.009 53.050 0.313 0.000 0.932 114 N CB 0.446 39.081 38.487 0.246 0.000 1.176 114 N HN 0.959 nan 8.380 nan 0.000 0.511 115 R N 2.398 123.136 120.500 0.398 0.000 2.115 115 R HA -0.034 4.304 4.340 -0.003 0.000 0.230 115 R C 1.621 178.051 176.300 0.217 0.000 1.111 115 R CA 1.449 57.744 56.100 0.326 0.000 0.976 115 R CB 0.087 30.597 30.300 0.351 0.000 0.870 115 R HN 0.545 nan 8.270 nan 0.000 0.445 116 A N 0.258 123.187 122.820 0.182 0.000 1.883 116 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 116 A C 2.223 179.892 177.584 0.141 0.000 1.186 116 A CA 1.599 53.721 52.037 0.142 0.000 0.624 116 A CB -0.667 18.399 19.000 0.109 0.000 0.822 116 A HN 0.211 nan 8.150 nan 0.000 0.444 117 V N 0.038 120.041 119.914 0.148 0.000 2.287 117 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 117 V C 2.589 178.759 176.094 0.127 0.000 1.053 117 V CA 2.174 64.555 62.300 0.136 0.000 1.027 117 V CB -0.666 31.250 31.823 0.154 0.000 0.646 117 V HN 0.583 nan 8.190 nan 0.000 0.447 118 L N -0.673 120.629 121.223 0.131 0.000 2.109 118 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 118 L C 2.365 179.371 176.870 0.226 0.000 1.086 118 L CA 1.325 56.219 54.840 0.090 0.000 0.760 118 L CB -0.692 41.390 42.059 0.038 0.000 0.910 118 L HN 0.326 nan 8.230 nan 0.000 0.437 119 D N 0.037 120.585 120.400 0.246 0.000 2.117 119 D HA -0.208 4.431 4.640 -0.003 0.000 0.197 119 D C 1.873 178.345 176.300 0.287 0.000 0.987 119 D CA 1.371 55.577 54.000 0.343 0.000 0.829 119 D CB -0.195 40.762 40.800 0.262 0.000 0.961 119 D HN 0.259 nan 8.370 nan 0.000 0.460 120 N N -0.300 118.512 118.700 0.187 0.000 2.084 120 N HA -0.234 4.504 4.740 -0.003 0.000 0.190 120 N C 1.879 177.473 175.510 0.140 0.000 1.030 120 N CA 1.130 54.264 53.050 0.141 0.000 0.849 120 N CB -0.425 38.129 38.487 0.112 0.000 1.012 120 N HN 0.189 nan 8.380 nan 0.000 0.423 121 Y N -0.255 120.036 120.300 -0.015 0.000 2.128 121 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 121 Y C 1.651 177.483 175.900 -0.114 0.000 1.154 121 Y CA 1.871 59.896 58.100 -0.126 0.000 1.149 121 Y CB -0.624 37.656 38.460 -0.300 0.000 0.976 121 Y HN 0.228 nan 8.280 nan 0.000 0.505 122 Y N -0.719 119.644 120.300 0.104 0.000 2.337 122 Y HA -0.045 4.503 4.550 -0.003 0.000 0.293 122 Y C 2.575 178.508 175.900 0.056 0.000 1.123 122 Y CA 0.507 58.598 58.100 -0.015 0.000 1.201 122 Y CB -0.412 38.007 38.460 -0.068 0.000 1.011 122 Y HN 0.243 nan 8.280 nan 0.000 0.545 123 A N 0.468 123.480 122.820 0.320 0.000 1.972 123 A HA -0.200 4.118 4.320 -0.003 0.000 0.219 123 A C 2.004 179.634 177.584 0.076 0.000 1.169 123 A CA 1.571 53.735 52.037 0.211 0.000 0.635 123 A CB -0.411 18.671 19.000 0.136 0.000 0.810 123 A HN 0.377 nan 8.150 nan 0.000 0.446 124 K N -0.581 119.825 120.400 0.009 0.000 2.283 124 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 124 K C 1.770 178.329 176.600 -0.068 0.000 1.048 124 K CA 1.355 57.617 56.287 -0.042 0.000 0.948 124 K CB -0.075 32.380 32.500 -0.074 0.000 0.742 124 K HN 0.587 nan 8.250 nan 0.000 0.458 125 Q N 0.340 120.086 119.800 -0.090 0.000 2.360 125 Q HA 0.107 4.445 4.340 -0.003 0.000 0.202 125 Q C -0.685 175.327 176.000 0.019 0.000 0.915 125 Q CA -0.006 55.761 55.803 -0.060 0.000 0.943 125 Q CB 0.457 29.134 28.738 -0.101 0.000 1.064 125 Q HN 0.042 nan 8.270 nan 0.000 0.511 126 K N 1.429 121.860 120.400 0.052 0.000 3.619 126 K HA -0.179 4.139 4.320 -0.003 0.000 0.275 126 K C -0.416 176.234 176.600 0.084 0.000 0.993 126 K CA 0.132 56.460 56.287 0.068 0.000 0.787 126 K CB -1.803 30.718 32.500 0.034 0.000 1.431 126 K HN 0.444 nan 8.250 nan 0.000 0.451 127 I N -2.404 118.243 120.570 0.128 0.000 2.764 127 I HA 0.366 4.535 4.170 -0.003 0.000 0.294 127 I C 0.284 176.454 176.117 0.089 0.000 1.045 127 I CA -0.306 61.059 61.300 0.108 0.000 1.340 127 I CB 1.553 39.629 38.000 0.126 0.000 1.436 127 I HN -0.047 nan 8.210 nan 0.000 0.567 128 T N 4.084 118.681 114.554 0.072 0.000 2.863 128 T HA 0.591 4.939 4.350 -0.003 0.000 0.285 128 T C -0.479 174.275 174.700 0.090 0.000 1.009 128 T CA -0.486 61.653 62.100 0.064 0.000 0.989 128 T CB 1.967 70.868 68.868 0.055 0.000 1.004 128 T HN 0.457 nan 8.240 nan 0.000 0.455 129 V N 1.919 121.886 119.914 0.088 0.000 2.495 129 V HA 0.800 4.918 4.120 -0.003 0.000 0.298 129 V C 0.642 176.882 176.094 0.243 0.000 1.031 129 V CA -0.756 61.647 62.300 0.173 0.000 0.871 129 V CB 1.840 33.716 31.823 0.089 0.000 0.988 129 V HN 1.048 nan 8.190 nan 0.000 0.432 130 G N 2.769 111.763 108.800 0.324 0.000 2.434 130 G HA2 0.699 4.657 3.960 -0.003 0.000 0.330 130 G HA3 0.699 4.657 3.960 -0.003 0.000 0.330 130 G C -1.586 173.577 174.900 0.438 0.000 1.155 130 G CA -0.536 44.784 45.100 0.367 0.000 0.917 130 G HN 0.596 nan 8.290 nan 0.000 0.493 131 L N 1.127 122.572 121.223 0.370 0.000 2.482 131 L HA 0.557 4.896 4.340 -0.003 0.000 0.269 131 L C 0.294 177.371 176.870 0.344 0.000 0.967 131 L CA -0.472 54.539 54.840 0.286 0.000 0.851 131 L CB 1.842 43.944 42.059 0.071 0.000 1.242 131 L HN 0.736 nan 8.230 nan 0.000 0.404 132 T N 1.760 116.462 114.554 0.246 0.000 2.875 132 T HA 0.769 5.117 4.350 -0.003 0.000 0.284 132 T C -0.548 174.182 174.700 0.051 0.000 0.995 132 T CA -0.730 61.465 62.100 0.160 0.000 1.060 132 T CB 1.739 70.652 68.868 0.075 0.000 0.967 132 T HN 0.625 nan 8.240 nan 0.000 0.476 133 V N 3.246 123.127 119.914 -0.054 0.000 2.851 133 V HA 0.652 4.770 4.120 -0.003 0.000 0.307 133 V C -1.941 174.029 176.094 -0.208 0.000 1.129 133 V CA -1.111 61.099 62.300 -0.151 0.000 0.932 133 V CB 1.692 33.272 31.823 -0.404 0.000 1.024 133 V HN 0.905 nan 8.190 nan 0.000 0.426 134 F N 4.656 124.492 119.950 -0.190 0.000 2.443 134 F HA 0.871 5.397 4.527 -0.002 0.000 0.335 134 F C 0.522 176.242 175.800 -0.133 0.000 1.104 134 F CA -0.238 57.678 58.000 -0.140 0.000 1.013 134 F CB 2.173 41.087 39.000 -0.143 0.000 1.136 134 F HN 0.681 nan 8.300 nan 0.000 0.470 135 A N 3.116 125.972 122.820 0.059 0.000 2.499 135 A HA 0.722 5.041 4.320 -0.003 0.000 0.280 135 A C -1.711 175.919 177.584 0.077 0.000 1.135 135 A CA -0.566 51.520 52.037 0.081 0.000 0.744 135 A CB 0.751 19.811 19.000 0.099 0.000 1.213 135 A HN 0.498 nan 8.150 nan 0.000 0.434 136 V N 2.579 122.522 119.914 0.049 0.000 2.495 136 V HA 0.808 4.926 4.120 -0.003 0.000 0.298 136 V C 1.029 177.189 176.094 0.111 0.000 1.031 136 V CA 0.795 63.128 62.300 0.055 0.000 0.871 136 V CB 0.827 32.662 31.823 0.020 0.000 0.988 136 V HN 2.238 nan 8.190 nan 0.000 0.432 137 G N 5.385 114.256 108.800 0.119 0.000 2.539 137 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.256 137 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.256 137 G C 0.467 175.473 174.900 0.178 0.000 1.233 137 G CA 0.144 45.333 45.100 0.147 0.000 0.936 137 G HN 0.593 nan 8.290 nan 0.000 0.571 138 R N -0.086 120.517 120.500 0.172 0.000 2.323 138 R HA 0.122 4.460 4.340 -0.003 0.000 0.198 138 R C 2.089 178.434 176.300 0.076 0.000 0.988 138 R CA 1.112 57.273 56.100 0.101 0.000 1.041 138 R CB -0.819 29.497 30.300 0.026 0.000 0.926 138 R HN 0.671 nan 8.270 nan 0.000 0.476 139 Y N 0.420 120.743 120.300 0.038 0.000 2.333 139 Y HA -0.143 4.405 4.550 -0.003 0.000 0.290 139 Y C 2.172 178.128 175.900 0.093 0.000 1.144 139 Y CA 0.794 58.965 58.100 0.118 0.000 1.228 139 Y CB -0.285 38.300 38.460 0.209 0.000 0.985 139 Y HN -0.040 nan 8.280 nan 0.000 0.542 140 I N -0.061 120.637 120.570 0.213 0.000 2.113 140 I HA -0.289 3.879 4.170 -0.003 0.000 0.238 140 I C 2.000 178.157 176.117 0.067 0.000 1.070 140 I CA 1.592 62.967 61.300 0.124 0.000 1.332 140 I CB -0.329 37.721 38.000 0.084 0.000 1.044 140 I HN 0.132 nan 8.210 nan 0.000 0.402 141 E N -0.213 120.010 120.200 0.039 0.000 2.106 141 E HA -0.196 4.152 4.350 -0.003 0.000 0.192 141 E C 2.154 178.676 176.600 -0.129 0.000 0.984 141 E CA 1.010 57.395 56.400 -0.025 0.000 0.806 141 E CB -0.161 29.531 29.700 -0.014 0.000 0.750 141 E HN 0.507 nan 8.360 nan 0.000 0.458 142 H N -1.972 116.897 119.070 -0.335 0.000 2.403 142 H HA 0.005 4.559 4.556 -0.003 0.000 0.298 142 H C 0.867 175.828 175.328 -0.610 0.000 1.059 142 H CA 1.289 56.934 56.048 -0.672 0.000 1.363 142 H CB 0.406 29.407 29.762 -1.268 0.000 1.410 142 H HN 0.315 nan 8.280 nan 0.000 0.528 143 Y N -1.817 118.567 120.300 0.141 0.000 2.435 143 Y HA -0.005 4.543 4.550 -0.003 0.000 0.270 143 Y C 1.906 177.891 175.900 0.141 0.000 1.093 143 Y CA -0.330 57.849 58.100 0.132 0.000 1.226 143 Y CB 0.417 38.957 38.460 0.134 0.000 1.289 143 Y HN -0.042 nan 8.280 nan 0.000 0.529 144 L N 1.344 122.708 121.223 0.235 0.000 2.072 144 L HA -0.090 4.248 4.340 -0.003 0.000 0.205 144 L C 2.170 179.154 176.870 0.189 0.000 1.079 144 L CA 1.947 56.904 54.840 0.195 0.000 0.752 144 L CB -0.437 41.690 42.059 0.113 0.000 0.906 144 L HN 0.253 nan 8.230 nan 0.000 0.436 145 E N -0.470 119.809 120.200 0.131 0.000 2.051 145 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 145 E C 1.998 178.670 176.600 0.120 0.000 0.991 145 E CA 1.614 58.076 56.400 0.104 0.000 0.799 145 E CB -0.098 29.640 29.700 0.063 0.000 0.748 145 E HN 0.621 nan 8.360 nan 0.000 0.449 146 E N -0.343 119.946 120.200 0.148 0.000 2.110 146 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 146 E C 1.835 178.534 176.600 0.165 0.000 0.988 146 E CA 0.966 57.455 56.400 0.148 0.000 0.804 146 E CB -0.215 29.590 29.700 0.176 0.000 0.745 146 E HN 0.295 nan 8.360 nan 0.000 0.458 147 F N 1.383 121.387 119.950 0.090 0.000 2.046 147 F HA -0.215 4.310 4.527 -0.004 0.000 0.297 147 F C 1.939 177.743 175.800 0.007 0.000 1.123 147 F CA 1.471 59.512 58.000 0.068 0.000 1.199 147 F CB -0.160 38.863 39.000 0.038 0.000 0.972 147 F HN -0.091 nan 8.300 nan 0.000 0.474 148 L N -0.595 120.660 121.223 0.054 0.000 2.093 148 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 148 L C 2.352 179.084 176.870 -0.230 0.000 1.085 148 L CA 1.675 56.395 54.840 -0.200 0.000 0.755 148 L CB -1.178 40.873 42.059 -0.013 0.000 0.904 148 L HN 0.173 nan 8.230 nan 0.000 0.435 149 T N -0.600 113.907 114.554 -0.079 0.000 2.720 149 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 149 T C 2.135 176.779 174.700 -0.093 0.000 1.037 149 T CA 1.794 63.859 62.100 -0.059 0.000 1.144 149 T CB -0.211 68.657 68.868 0.000 0.000 0.864 149 T HN 0.560 nan 8.240 nan 0.000 0.444 150 S N 1.696 117.358 115.700 -0.064 0.000 2.387 150 S HA 0.108 4.576 4.470 -0.003 0.000 0.226 150 S C 2.431 176.932 174.600 -0.165 0.000 1.026 150 S CA 0.831 59.050 58.200 0.031 0.000 0.972 150 S CB -0.543 62.781 63.200 0.207 0.000 0.814 150 S HN 0.475 nan 8.310 nan 0.000 0.477 151 A N 2.730 125.271 122.820 -0.466 0.000 1.902 151 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 151 A C 2.107 179.485 177.584 -0.343 0.000 1.181 151 A CA 1.869 53.370 52.037 -0.893 0.000 0.623 151 A CB -1.407 16.932 19.000 -1.101 0.000 0.818 151 A HN 0.637 nan 8.150 nan 0.000 0.443 152 N N -0.146 118.433 118.700 -0.202 0.000 2.094 152 N HA -0.217 4.521 4.740 -0.003 0.000 0.191 152 N C 1.694 177.156 175.510 -0.081 0.000 1.023 152 N CA 2.204 55.266 53.050 0.020 0.000 0.857 152 N CB -0.258 38.217 38.487 -0.020 0.000 1.013 152 N HN 0.575 nan 8.380 nan 0.000 0.426 153 K N -1.674 118.599 120.400 -0.213 0.000 2.167 153 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 153 K C 0.942 177.293 176.600 -0.415 0.000 1.052 153 K CA 1.047 57.117 56.287 -0.362 0.000 0.956 153 K CB 0.053 32.227 32.500 -0.543 0.000 0.735 153 K HN 0.398 nan 8.250 nan 0.000 0.451 154 H N -2.092 116.906 119.070 -0.119 0.000 3.255 154 H HA 0.065 4.619 4.556 -0.003 0.000 0.256 154 H C -0.657 174.615 175.328 -0.093 0.000 1.049 154 H CA -0.285 55.718 56.048 -0.075 0.000 1.202 154 H CB 0.336 30.095 29.762 -0.005 0.000 1.497 154 H HN 0.031 nan 8.280 nan 0.000 0.503 155 F N 3.382 123.141 119.950 -0.319 0.000 2.421 155 F HA 0.230 4.755 4.527 -0.004 0.000 0.358 155 F C 0.659 176.427 175.800 -0.054 0.000 1.115 155 F CA -0.719 57.114 58.000 -0.279 0.000 1.160 155 F CB 0.396 39.086 39.000 -0.516 0.000 1.123 155 F HN -0.032 nan 8.300 nan 0.000 0.508 156 M N 5.235 124.592 119.600 -0.406 0.000 2.206 156 M HA -0.186 4.292 4.480 -0.003 0.000 0.197 156 M C -0.541 175.730 176.300 -0.049 0.000 0.375 156 M CA 0.318 55.428 55.300 -0.316 0.000 0.410 156 M CB -2.849 29.385 32.600 -0.609 0.000 1.204 156 M HN 0.187 nan 8.290 nan 0.000 0.932 157 V N 0.342 120.253 119.914 -0.005 0.000 2.673 157 V HA 0.369 4.487 4.120 -0.003 0.000 0.303 157 V C 1.725 177.811 176.094 -0.012 0.000 1.046 157 V CA 1.665 63.963 62.300 -0.004 0.000 1.126 157 V CB 0.999 32.824 31.823 0.003 0.000 0.934 157 V HN 1.005 nan 8.190 nan 0.000 0.487 158 G N 3.243 111.979 108.800 -0.107 0.000 2.175 158 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.244 158 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.244 158 G C 0.059 174.628 174.900 -0.552 0.000 0.982 158 G CA 0.053 44.982 45.100 -0.285 0.000 0.641 158 G HN 0.782 nan 8.290 nan 0.000 0.527 159 H N 0.230 119.262 119.070 -0.063 0.000 2.690 159 H HA 0.417 4.971 4.556 -0.003 0.000 0.368 159 H C -2.692 172.586 175.328 -0.083 0.000 1.150 159 H CA -1.768 54.242 56.048 -0.064 0.000 1.174 159 H CB 2.153 31.866 29.762 -0.082 0.000 1.684 159 H HN 0.034 nan 8.280 nan 0.000 0.538 160 P HA 0.034 nan 4.420 nan 0.000 0.268 160 P C -0.473 176.803 177.300 -0.040 0.000 1.204 160 P CA -0.003 63.083 63.100 -0.024 0.000 0.768 160 P CB 0.705 32.398 31.700 -0.011 0.000 0.842 161 V N 5.188 125.022 119.914 -0.133 0.000 2.735 161 V HA 0.456 4.574 4.120 -0.003 0.000 0.310 161 V C 0.073 175.936 176.094 -0.385 0.000 1.061 161 V CA -0.554 61.624 62.300 -0.205 0.000 0.913 161 V CB 2.035 33.709 31.823 -0.248 0.000 1.005 161 V HN 0.346 nan 8.190 nan 0.000 0.428 162 I N 4.154 124.507 120.570 -0.363 0.000 2.436 162 I HA 0.478 4.646 4.170 -0.003 0.000 0.289 162 I C -1.000 174.766 176.117 -0.584 0.000 1.010 162 I CA -0.244 60.760 61.300 -0.494 0.000 1.098 162 I CB 1.638 39.381 38.000 -0.429 0.000 1.266 162 I HN 0.422 nan 8.210 nan 0.000 0.434 163 F N 5.373 125.190 119.950 -0.222 0.000 2.410 163 F HA 0.404 4.929 4.527 -0.003 0.000 0.349 163 F C -0.435 175.259 175.800 -0.176 0.000 1.117 163 F CA -0.670 57.266 58.000 -0.108 0.000 1.104 163 F CB 0.698 39.772 39.000 0.124 0.000 1.122 163 F HN 0.304 nan 8.300 nan 0.000 0.483 164 Y N 4.268 124.744 120.300 0.293 0.000 2.369 164 Y HA 0.532 5.079 4.550 -0.004 0.000 0.337 164 Y C -0.212 175.714 175.900 0.043 0.000 0.961 164 Y CA -0.807 57.410 58.100 0.194 0.000 1.186 164 Y CB 0.908 39.479 38.460 0.185 0.000 1.139 164 Y HN 0.375 nan 8.280 nan 0.000 0.494 165 I N 4.702 125.338 120.570 0.110 0.000 2.362 165 I HA 0.353 4.521 4.170 -0.003 0.000 0.289 165 I C -0.698 175.349 176.117 -0.117 0.000 0.994 165 I CA -0.677 60.584 61.300 -0.064 0.000 1.158 165 I CB 1.183 39.112 38.000 -0.119 0.000 1.315 165 I HN 0.473 nan 8.210 nan 0.000 0.451 166 M N 7.901 127.316 119.600 -0.308 0.000 2.072 166 M HA 0.485 4.964 4.480 -0.003 0.000 0.331 166 M C -0.545 175.636 176.300 -0.199 0.000 1.004 166 M CA -0.568 54.514 55.300 -0.363 0.000 0.952 166 M CB 1.477 33.486 32.600 -0.985 0.000 1.511 166 M HN 0.404 nan 8.290 nan 0.000 0.422 167 V N 0.081 119.949 119.914 -0.077 0.000 3.102 167 V HA 0.709 4.827 4.120 -0.003 0.000 0.312 167 V C 0.115 176.216 176.094 0.012 0.000 1.135 167 V CA -0.762 61.525 62.300 -0.021 0.000 1.022 167 V CB 2.172 33.978 31.823 -0.027 0.000 1.056 167 V HN 0.833 nan 8.190 nan 0.000 0.436 168 D N -0.193 120.225 120.400 0.030 0.000 2.333 168 D HA 0.069 4.707 4.640 -0.003 0.000 0.208 168 D C 0.031 176.346 176.300 0.025 0.000 0.984 168 D CA 0.611 54.633 54.000 0.035 0.000 0.873 168 D CB 0.529 41.355 40.800 0.043 0.000 0.935 168 D HN 0.677 nan 8.370 nan 0.000 0.521 169 D N 0.270 120.680 120.400 0.017 0.000 2.386 169 D HA 0.117 4.755 4.640 -0.003 0.000 0.247 169 D C 0.831 177.127 176.300 -0.006 0.000 1.336 169 D CA -0.625 53.381 54.000 0.010 0.000 0.976 169 D CB 1.908 42.718 40.800 0.017 0.000 1.257 169 D HN -0.254 nan 8.370 nan 0.000 0.570 170 V N 2.665 122.569 119.914 -0.017 0.000 2.809 170 V HA -0.140 3.978 4.120 -0.003 0.000 0.256 170 V C 2.414 178.485 176.094 -0.037 0.000 1.080 170 V CA 1.853 64.128 62.300 -0.041 0.000 1.102 170 V CB -0.491 31.300 31.823 -0.053 0.000 0.705 170 V HN 0.682 nan 8.190 nan 0.000 0.475 171 S N 0.792 116.480 115.700 -0.021 0.000 2.469 171 S HA -0.167 4.301 4.470 -0.003 0.000 0.238 171 S C 1.809 176.401 174.600 -0.013 0.000 0.998 171 S CA 1.089 59.280 58.200 -0.016 0.000 0.957 171 S CB -0.347 62.849 63.200 -0.007 0.000 0.764 171 S HN 0.645 nan 8.310 nan 0.000 0.514 172 R N -0.005 120.489 120.500 -0.010 0.000 2.393 172 R HA 0.387 4.725 4.340 -0.003 0.000 0.244 172 R C 0.244 176.538 176.300 -0.010 0.000 0.920 172 R CA -0.179 55.919 56.100 -0.004 0.000 1.076 172 R CB 0.044 30.349 30.300 0.009 0.000 1.119 172 R HN 0.501 nan 8.270 nan 0.000 0.524 173 M N 3.154 122.736 119.600 -0.030 0.000 2.303 173 M HA 0.131 4.609 4.480 -0.003 0.000 0.350 173 M C -2.231 174.050 176.300 -0.032 0.000 1.518 173 M CA -1.642 53.628 55.300 -0.050 0.000 1.070 173 M CB 0.460 32.998 32.600 -0.102 0.000 1.910 173 M HN -0.208 nan 8.290 nan 0.000 0.458 174 P HA 0.113 nan 4.420 nan 0.000 0.276 174 P C -1.186 176.136 177.300 0.036 0.000 1.253 174 P CA 0.130 63.241 63.100 0.017 0.000 0.766 174 P CB 0.400 32.120 31.700 0.034 0.000 0.845 175 L N 5.585 126.841 121.223 0.055 0.000 2.475 175 L HA 0.304 4.642 4.340 -0.003 0.000 0.253 175 L C 1.111 178.082 176.870 0.169 0.000 1.137 175 L CA -0.918 53.998 54.840 0.127 0.000 1.058 175 L CB -0.178 41.935 42.059 0.091 0.000 1.382 175 L HN 0.380 nan 8.230 nan 0.000 0.416 176 I N -1.812 118.879 120.570 0.200 0.000 3.004 176 I HA 0.221 4.389 4.170 -0.003 0.000 0.287 176 I C 0.449 176.617 176.117 0.086 0.000 1.144 176 I CA -0.431 60.942 61.300 0.122 0.000 1.353 176 I CB 0.658 38.719 38.000 0.102 0.000 1.417 176 I HN 0.418 nan 8.210 nan 0.000 0.602 177 E N 3.687 123.901 120.200 0.023 0.000 2.316 177 E HA 0.363 4.712 4.350 -0.003 0.000 0.275 177 E C -1.242 175.317 176.600 -0.068 0.000 1.029 177 E CA -0.502 55.884 56.400 -0.024 0.000 0.871 177 E CB 0.856 30.544 29.700 -0.020 0.000 1.022 177 E HN 0.541 nan 8.360 nan 0.000 0.418 178 L N 3.271 124.413 121.223 -0.134 0.000 2.334 178 L HA 0.550 4.888 4.340 -0.003 0.000 0.272 178 L C 0.789 177.590 176.870 -0.114 0.000 1.020 178 L CA -0.812 53.935 54.840 -0.156 0.000 0.812 178 L CB 1.760 43.637 42.059 -0.304 0.000 1.264 178 L HN 0.658 nan 8.230 nan 0.000 0.439 179 G N 0.915 109.661 108.800 -0.090 0.000 2.537 179 G HA2 0.535 4.493 3.960 -0.003 0.000 0.297 179 G HA3 0.535 4.493 3.960 -0.003 0.000 0.297 179 G C -2.689 172.159 174.900 -0.087 0.000 1.310 179 G CA -1.331 43.722 45.100 -0.078 0.000 1.027 179 G HN 0.329 nan 8.290 nan 0.000 0.505 180 P HA 0.179 nan 4.420 nan 0.000 0.265 180 P C 0.555 177.802 177.300 -0.089 0.000 1.193 180 P CA 0.237 63.291 63.100 -0.077 0.000 0.765 180 P CB 0.447 32.108 31.700 -0.065 0.000 0.823 181 L N -1.218 119.947 121.223 -0.095 0.000 4.759 181 L HA -0.270 4.068 4.340 -0.003 0.000 0.419 181 L C 0.208 176.990 176.870 -0.147 0.000 1.093 181 L CA 0.700 55.478 54.840 -0.103 0.000 1.037 181 L CB -1.082 40.923 42.059 -0.089 0.000 2.095 181 L HN 0.488 nan 8.230 nan 0.000 0.739 182 R N 0.245 120.638 120.500 -0.178 0.000 2.532 182 R HA 0.782 5.121 4.340 -0.003 0.000 0.295 182 R C 0.056 176.181 176.300 -0.293 0.000 0.968 182 R CA 0.329 56.257 56.100 -0.287 0.000 0.916 182 R CB 1.978 32.145 30.300 -0.220 0.000 1.124 182 R HN 0.249 nan 8.270 nan 0.000 0.463 183 S N 1.430 116.917 115.700 -0.355 0.000 2.671 183 S HA 0.803 5.272 4.470 -0.003 0.000 0.277 183 S C -0.912 173.578 174.600 -0.185 0.000 1.165 183 S CA -0.998 57.033 58.200 -0.282 0.000 0.822 183 S CB 1.310 64.418 63.200 -0.153 0.000 1.150 183 S HN 0.566 nan 8.310 nan 0.000 0.479 184 F N -1.280 118.624 119.950 -0.078 0.000 2.789 184 F HA 0.879 5.404 4.527 -0.004 0.000 0.319 184 F C -1.436 174.313 175.800 -0.086 0.000 1.168 184 F CA -1.464 56.498 58.000 -0.064 0.000 0.934 184 F CB 1.603 40.654 39.000 0.085 0.000 1.375 184 F HN 0.919 nan 8.300 nan 0.000 0.480 185 K N 0.430 120.891 120.400 0.101 0.000 2.551 185 K HA 0.743 5.061 4.320 -0.003 0.000 0.269 185 K C -2.410 173.996 176.600 -0.324 0.000 0.949 185 K CA -0.971 55.224 56.287 -0.154 0.000 0.849 185 K CB 2.710 35.096 32.500 -0.190 0.000 1.411 185 K HN 0.536 nan 8.250 nan 0.000 0.432 186 V N 1.964 121.569 119.914 -0.515 0.000 2.555 186 V HA 0.574 4.692 4.120 -0.003 0.000 0.302 186 V C -1.217 174.497 176.094 -0.633 0.000 1.038 186 V CA -0.659 61.370 62.300 -0.452 0.000 0.887 186 V CB 0.953 32.561 31.823 -0.358 0.000 0.991 186 V HN 0.656 nan 8.190 nan 0.000 0.434 187 F N 2.190 122.085 119.950 -0.091 0.000 2.540 187 F HA 0.517 5.043 4.527 -0.003 0.000 0.317 187 F C 0.167 175.928 175.800 -0.064 0.000 1.104 187 F CA -0.784 57.187 58.000 -0.048 0.000 0.913 187 F CB 1.940 40.934 39.000 -0.009 0.000 1.170 187 F HN 0.291 nan 8.300 nan 0.000 0.450 188 K N 5.108 125.597 120.400 0.149 0.000 2.276 188 K HA 0.571 4.890 4.320 -0.003 0.000 0.285 188 K C -0.787 175.875 176.600 0.103 0.000 1.062 188 K CA -0.276 56.062 56.287 0.085 0.000 0.918 188 K CB 0.536 33.069 32.500 0.054 0.000 1.055 188 K HN 0.758 nan 8.250 nan 0.000 0.477 189 I N 0.129 120.743 120.570 0.073 0.000 2.910 189 I HA 0.435 4.603 4.170 -0.003 0.000 0.310 189 I C -0.553 175.600 176.117 0.059 0.000 1.043 189 I CA -1.204 60.142 61.300 0.075 0.000 1.053 189 I CB 1.676 39.730 38.000 0.091 0.000 1.242 189 I HN 0.438 nan 8.210 nan 0.000 0.452 190 K N 4.215 124.647 120.400 0.053 0.000 2.379 190 K HA 0.323 4.641 4.320 -0.003 0.000 0.284 190 K C -2.340 174.284 176.600 0.040 0.000 1.044 190 K CA -1.340 54.971 56.287 0.039 0.000 0.974 190 K CB 0.525 33.041 32.500 0.027 0.000 0.962 190 K HN 0.478 nan 8.250 nan 0.000 0.474 191 P HA 0.119 nan 4.420 nan 0.000 0.287 191 P C -0.877 176.436 177.300 0.021 0.000 1.294 191 P CA -0.225 62.895 63.100 0.033 0.000 0.776 191 P CB 0.889 32.611 31.700 0.037 0.000 0.889 192 E N 2.963 123.169 120.200 0.010 0.000 2.392 192 E HA 0.033 4.381 4.350 -0.003 0.000 0.259 192 E C 0.905 177.505 176.600 -0.000 0.000 1.108 192 E CA -0.202 56.195 56.400 -0.004 0.000 0.916 192 E CB 0.819 30.504 29.700 -0.025 0.000 0.989 192 E HN 0.294 nan 8.360 nan 0.000 0.432 193 K N 1.032 121.427 120.400 -0.009 0.000 2.057 193 K HA -0.045 4.274 4.320 -0.003 0.000 0.206 193 K C 0.723 177.320 176.600 -0.005 0.000 1.050 193 K CA 1.118 57.404 56.287 -0.001 0.000 0.935 193 K CB 0.036 32.530 32.500 -0.009 0.000 0.715 193 K HN 0.246 nan 8.250 nan 0.000 0.439 194 R N 0.956 121.422 120.500 -0.056 0.000 2.349 194 R HA 0.075 4.413 4.340 -0.003 0.000 0.299 194 R C 1.005 177.226 176.300 -0.131 0.000 1.027 194 R CA -0.404 55.619 56.100 -0.128 0.000 0.958 194 R CB 0.511 30.667 30.300 -0.240 0.000 1.047 194 R HN 0.381 nan 8.270 nan 0.000 0.468 195 W N 3.293 124.542 121.300 -0.085 0.000 2.350 195 W HA -0.217 4.441 4.660 -0.003 0.000 0.289 195 W C 0.434 176.842 176.519 -0.183 0.000 1.215 195 W CA 0.717 57.991 57.345 -0.119 0.000 1.236 195 W CB -0.327 29.078 29.460 -0.092 0.000 1.130 195 W HN 0.564 nan 8.180 nan 0.000 0.541 196 Q N 1.184 120.336 119.800 -1.081 0.000 2.084 196 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 196 Q C 1.817 177.543 176.000 -0.457 0.000 0.978 196 Q CA 2.394 57.533 55.803 -1.107 0.000 0.844 196 Q CB -0.547 27.416 28.738 -1.291 0.000 0.898 196 Q HN 0.204 nan 8.270 nan 0.000 0.426 197 D N -0.268 119.943 120.400 -0.316 0.000 2.194 197 D HA -0.031 4.607 4.640 -0.003 0.000 0.204 197 D C 1.770 178.000 176.300 -0.116 0.000 0.964 197 D CA 0.593 54.495 54.000 -0.162 0.000 0.846 197 D CB 0.045 40.774 40.800 -0.119 0.000 0.962 197 D HN 0.261 nan 8.370 nan 0.000 0.490 198 I N 0.522 121.029 120.570 -0.105 0.000 2.163 198 I HA -0.277 3.891 4.170 -0.003 0.000 0.243 198 I C 2.541 178.563 176.117 -0.158 0.000 1.085 198 I CA 0.915 62.157 61.300 -0.098 0.000 1.347 198 I CB -0.214 37.747 38.000 -0.065 0.000 1.044 198 I HN -0.057 nan 8.210 nan 0.000 0.408 199 S N 0.550 116.179 115.700 -0.119 0.000 2.355 199 S HA -0.156 4.312 4.470 -0.003 0.000 0.222 199 S C 2.115 176.634 174.600 -0.136 0.000 1.031 199 S CA 1.349 59.477 58.200 -0.121 0.000 0.993 199 S CB -0.114 63.094 63.200 0.014 0.000 0.859 199 S HN 0.281 nan 8.310 nan 0.000 0.453 200 M N 0.365 119.913 119.600 -0.087 0.000 2.254 200 M HA 0.025 4.503 4.480 -0.003 0.000 0.265 200 M C 1.955 178.233 176.300 -0.036 0.000 1.066 200 M CA 0.930 56.212 55.300 -0.030 0.000 1.123 200 M CB -0.291 32.313 32.600 0.007 0.000 1.388 200 M HN 0.337 nan 8.290 nan 0.000 0.425 201 M N -0.296 119.252 119.600 -0.087 0.000 2.460 201 M HA -0.104 4.374 4.480 -0.003 0.000 0.263 201 M C 1.820 177.922 176.300 -0.331 0.000 1.071 201 M CA 1.318 56.526 55.300 -0.152 0.000 1.096 201 M CB -1.069 31.472 32.600 -0.098 0.000 1.408 201 M HN 0.274 nan 8.290 nan 0.000 0.463 202 R N -0.250 119.974 120.500 -0.460 0.000 2.117 202 R HA -0.153 4.186 4.340 -0.003 0.000 0.243 202 R C 2.130 178.213 176.300 -0.362 0.000 1.143 202 R CA 1.198 56.849 56.100 -0.748 0.000 0.968 202 R CB -0.292 29.396 30.300 -1.021 0.000 0.863 202 R HN 0.327 nan 8.270 nan 0.000 0.444 203 M N 0.757 120.200 119.600 -0.263 0.000 2.108 203 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 203 M C 2.178 178.277 176.300 -0.335 0.000 1.066 203 M CA 1.586 56.771 55.300 -0.191 0.000 1.107 203 M CB -0.784 31.774 32.600 -0.071 0.000 1.356 203 M HN 0.099 nan 8.290 nan 0.000 0.406 204 K N -0.168 119.795 120.400 -0.728 0.000 2.001 204 K HA -0.124 4.195 4.320 -0.003 0.000 0.208 204 K C 1.849 178.222 176.600 -0.377 0.000 1.048 204 K CA 1.860 57.616 56.287 -0.884 0.000 0.932 204 K CB -0.032 31.571 32.500 -1.495 0.000 0.715 204 K HN 0.231 nan 8.250 nan 0.000 0.437 205 T N 1.815 116.225 114.554 -0.240 0.000 2.746 205 T HA -0.113 4.236 4.350 -0.003 0.000 0.267 205 T C 1.905 176.659 174.700 0.090 0.000 1.039 205 T CA 1.538 63.645 62.100 0.011 0.000 1.142 205 T CB -0.169 68.819 68.868 0.200 0.000 0.866 205 T HN 0.200 nan 8.240 nan 0.000 0.444 206 I N 1.197 121.801 120.570 0.058 0.000 2.226 206 I HA -0.117 4.051 4.170 -0.003 0.000 0.245 206 I C 2.900 178.981 176.117 -0.059 0.000 1.100 206 I CA 1.335 62.650 61.300 0.025 0.000 1.374 206 I CB -0.717 37.311 38.000 0.047 0.000 1.057 206 I HN 0.311 nan 8.210 nan 0.000 0.413 207 G N 0.231 108.974 108.800 -0.095 0.000 2.418 207 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.217 207 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.217 207 G C 1.503 176.317 174.900 -0.144 0.000 1.158 207 G CA 0.670 45.696 45.100 -0.123 0.000 0.771 207 G HN 0.412 nan 8.290 nan 0.000 0.545 208 E N -0.254 119.859 120.200 -0.144 0.000 2.058 208 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 208 E C 2.260 178.688 176.600 -0.287 0.000 0.997 208 E CA 1.006 57.289 56.400 -0.195 0.000 0.801 208 E CB -0.223 29.355 29.700 -0.204 0.000 0.746 208 E HN 0.531 nan 8.360 nan 0.000 0.450 209 H N 0.018 118.905 119.070 -0.305 0.000 2.423 209 H HA -0.036 4.518 4.556 -0.004 0.000 0.297 209 H C 2.285 177.234 175.328 -0.631 0.000 1.075 209 H CA 0.938 56.688 56.048 -0.496 0.000 1.342 209 H CB 0.078 29.506 29.762 -0.557 0.000 1.395 209 H HN 0.185 nan 8.280 nan 0.000 0.530 210 I N 0.214 120.586 120.570 -0.331 0.000 2.142 210 I HA -0.249 3.919 4.170 -0.003 0.000 0.240 210 I C 2.514 178.442 176.117 -0.314 0.000 1.078 210 I CA 0.872 61.972 61.300 -0.334 0.000 1.343 210 I CB -0.231 37.633 38.000 -0.226 0.000 1.046 210 I HN 0.002 nan 8.210 nan 0.000 0.405 211 V N 0.991 120.761 119.914 -0.240 0.000 2.295 211 V HA -0.291 3.827 4.120 -0.003 0.000 0.246 211 V C 2.647 178.651 176.094 -0.149 0.000 1.049 211 V CA 2.085 64.275 62.300 -0.185 0.000 1.024 211 V CB -1.023 30.720 31.823 -0.132 0.000 0.648 211 V HN 0.507 nan 8.190 nan 0.000 0.447 212 A N -0.072 122.657 122.820 -0.153 0.000 1.929 212 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 212 A C 1.886 179.555 177.584 0.142 0.000 1.176 212 A CA 2.304 54.328 52.037 -0.021 0.000 0.628 212 A CB -0.350 18.616 19.000 -0.057 0.000 0.816 212 A HN 0.963 nan 8.150 nan 0.000 0.444 213 H N -5.205 113.846 119.070 -0.032 0.000 2.950 213 H HA 0.295 4.850 4.556 -0.002 0.000 0.202 213 H C 1.391 176.716 175.328 -0.005 0.000 0.893 213 H CA 0.171 56.272 56.048 0.088 0.000 0.931 213 H CB -0.390 29.444 29.762 0.119 0.000 1.158 213 H HN 0.161 nan 8.280 nan 0.000 0.545 214 I N 2.476 122.712 120.570 -0.557 0.000 2.361 214 I HA -0.243 3.925 4.170 -0.003 0.000 0.251 214 I C 2.527 178.535 176.117 -0.181 0.000 1.133 214 I CA 1.929 63.029 61.300 -0.334 0.000 1.413 214 I CB -0.361 37.306 38.000 -0.554 0.000 1.073 214 I HN 0.493 nan 8.210 nan 0.000 0.424 215 Q N 0.471 120.084 119.800 -0.313 0.000 2.234 215 Q HA -0.230 4.108 4.340 -0.003 0.000 0.206 215 Q C 1.551 177.385 176.000 -0.277 0.000 0.980 215 Q CA 1.578 57.183 55.803 -0.329 0.000 0.869 215 Q CB -0.411 28.059 28.738 -0.447 0.000 0.912 215 Q HN 0.584 nan 8.270 nan 0.000 0.436 216 H N -0.102 118.967 119.070 -0.001 0.000 2.553 216 H HA 0.201 4.756 4.556 -0.002 0.000 0.265 216 H C 0.761 176.121 175.328 0.053 0.000 0.964 216 H CA 0.775 56.838 56.048 0.025 0.000 1.156 216 H CB 0.588 30.376 29.762 0.043 0.000 1.411 216 H HN 0.547 nan 8.280 nan 0.000 0.558 217 E N 0.562 120.862 120.200 0.168 0.000 2.330 217 E HA 0.092 4.440 4.350 -0.003 0.000 0.200 217 E C 0.466 177.148 176.600 0.138 0.000 0.922 217 E CA 0.134 56.648 56.400 0.189 0.000 0.935 217 E CB 1.274 31.164 29.700 0.316 0.000 0.917 217 E HN 0.130 nan 8.360 nan 0.000 0.491 218 V N -2.007 117.965 119.914 0.095 0.000 3.078 218 V HA 0.340 4.458 4.120 -0.003 0.000 0.311 218 V C -0.263 175.808 176.094 -0.038 0.000 1.138 218 V CA -0.844 61.498 62.300 0.069 0.000 1.007 218 V CB 2.194 34.103 31.823 0.142 0.000 1.045 218 V HN -0.135 nan 8.190 nan 0.000 0.432 219 D N 0.637 120.988 120.400 -0.082 0.000 2.301 219 D HA 0.233 4.871 4.640 -0.003 0.000 0.206 219 D C -0.363 175.492 176.300 -0.742 0.000 0.979 219 D CA 1.547 55.338 54.000 -0.347 0.000 0.874 219 D CB 0.519 41.155 40.800 -0.274 0.000 0.968 219 D HN 0.518 nan 8.370 nan 0.000 0.510 220 F N 0.022 119.948 119.950 -0.040 0.000 2.613 220 F HA 0.435 4.960 4.527 -0.003 0.000 0.310 220 F C -0.741 175.051 175.800 -0.012 0.000 1.085 220 F CA -1.187 56.769 58.000 -0.073 0.000 0.945 220 F CB 2.119 41.041 39.000 -0.130 0.000 1.298 220 F HN -0.342 nan 8.300 nan 0.000 0.455 221 L N 2.144 123.431 121.223 0.107 0.000 2.431 221 L HA 0.710 5.048 4.340 -0.003 0.000 0.266 221 L C -1.993 174.819 176.870 -0.097 0.000 0.978 221 L CA -0.496 54.401 54.840 0.097 0.000 0.822 221 L CB 1.542 43.621 42.059 0.034 0.000 1.310 221 L HN 0.462 nan 8.230 nan 0.000 0.409 222 F N 2.977 123.029 119.950 0.170 0.000 2.480 222 F HA 0.609 5.134 4.527 -0.004 0.000 0.329 222 F C -0.173 175.565 175.800 -0.104 0.000 1.091 222 F CA -0.223 57.807 58.000 0.050 0.000 0.972 222 F CB 1.761 40.853 39.000 0.154 0.000 1.150 222 F HN 0.401 nan 8.300 nan 0.000 0.467 223 C N 4.694 123.880 119.300 -0.190 0.000 2.301 223 C HA 0.736 5.194 4.460 -0.003 0.000 0.323 223 C C -0.237 174.559 174.990 -0.323 0.000 1.265 223 C CA -1.039 57.747 59.018 -0.386 0.000 1.503 223 C CB -0.221 26.972 27.740 -0.912 0.000 2.195 223 C HN 0.695 nan 8.230 nan 0.000 0.477 224 M N 1.819 121.332 119.600 -0.145 0.000 2.518 224 M HA 0.351 4.829 4.480 -0.003 0.000 0.300 224 M C -1.020 175.153 176.300 -0.212 0.000 1.175 224 M CA -0.460 54.751 55.300 -0.148 0.000 0.890 224 M CB 1.845 34.409 32.600 -0.060 0.000 1.710 224 M HN 0.522 nan 8.290 nan 0.000 0.453 225 D N 1.027 121.292 120.400 -0.225 0.000 2.400 225 D HA 0.022 4.660 4.640 -0.003 0.000 0.238 225 D C 0.579 176.635 176.300 -0.406 0.000 1.157 225 D CA 0.077 53.924 54.000 -0.256 0.000 0.889 225 D CB 1.424 42.071 40.800 -0.256 0.000 1.199 225 D HN 0.334 nan 8.370 nan 0.000 0.436 226 V N 1.288 120.990 119.914 -0.354 0.000 3.052 226 V HA -0.083 4.035 4.120 -0.003 0.000 0.254 226 V C 0.451 176.432 176.094 -0.188 0.000 1.100 226 V CA 0.763 62.803 62.300 -0.434 0.000 1.112 226 V CB -0.188 31.531 31.823 -0.173 0.000 0.738 226 V HN 0.545 nan 8.190 nan 0.000 0.469 227 D N 1.736 121.962 120.400 -0.289 0.000 3.085 227 D HA 0.107 4.745 4.640 -0.003 0.000 0.243 227 D C 0.204 176.306 176.300 -0.330 0.000 1.232 227 D CA -0.135 53.482 54.000 -0.640 0.000 0.913 227 D CB -0.194 40.137 40.800 -0.782 0.000 1.108 227 D HN 0.775 nan 8.370 nan 0.000 0.468 228 Q N -1.897 117.853 119.800 -0.083 0.000 2.575 228 Q HA 0.617 4.955 4.340 -0.003 0.000 0.290 228 Q C -1.828 174.249 176.000 0.127 0.000 0.963 228 Q CA -1.191 54.623 55.803 0.018 0.000 0.783 228 Q CB 1.597 30.300 28.738 -0.057 0.000 1.467 228 Q HN -0.058 nan 8.270 nan 0.000 0.402 229 V N 1.214 121.166 119.914 0.064 0.000 2.686 229 V HA 0.460 4.578 4.120 -0.003 0.000 0.306 229 V C -1.000 175.097 176.094 0.005 0.000 1.065 229 V CA -0.710 61.634 62.300 0.074 0.000 0.894 229 V CB 1.472 33.384 31.823 0.148 0.000 1.004 229 V HN 0.691 nan 8.190 nan 0.000 0.424 230 F N 3.060 122.987 119.950 -0.038 0.000 2.484 230 F HA 0.289 4.815 4.527 -0.003 0.000 0.360 230 F C 1.474 177.244 175.800 -0.051 0.000 1.101 230 F CA 0.323 58.309 58.000 -0.023 0.000 1.251 230 F CB 0.845 39.846 39.000 0.002 0.000 1.132 230 F HN 0.488 nan 8.300 nan 0.000 0.570 231 Q N 0.688 120.473 119.800 -0.024 0.000 2.322 231 Q HA 0.175 4.513 4.340 -0.003 0.000 0.250 231 Q C -0.125 175.603 176.000 -0.453 0.000 0.853 231 Q CA 0.466 56.194 55.803 -0.125 0.000 0.951 231 Q CB 0.976 29.743 28.738 0.048 0.000 1.114 231 Q HN 0.674 nan 8.270 nan 0.000 0.523 232 D N -0.599 119.466 120.400 -0.558 0.000 2.779 232 D HA 0.143 4.781 4.640 -0.003 0.000 0.331 232 D C -0.926 175.310 176.300 -0.106 0.000 1.331 232 D CA -0.488 53.268 54.000 -0.408 0.000 0.866 232 D CB 1.305 42.041 40.800 -0.107 0.000 1.409 232 D HN -0.328 nan 8.370 nan 0.000 0.486 233 K N 0.934 121.405 120.400 0.119 0.000 2.472 233 K HA 0.112 4.430 4.320 -0.003 0.000 0.280 233 K C -0.322 176.408 176.600 0.217 0.000 1.028 233 K CA 0.288 56.703 56.287 0.212 0.000 1.045 233 K CB -0.236 32.369 32.500 0.175 0.000 0.902 233 K HN 0.320 nan 8.250 nan 0.000 0.478 234 F N 2.379 122.411 119.950 0.136 0.000 2.451 234 F HA 0.351 4.876 4.527 -0.003 0.000 0.367 234 F C 0.454 176.238 175.800 -0.026 0.000 1.100 234 F CA -0.476 57.636 58.000 0.186 0.000 1.171 234 F CB 0.740 40.010 39.000 0.451 0.000 1.405 234 F HN 0.573 nan 8.300 nan 0.000 0.482 235 G N 1.613 110.428 108.800 0.026 0.000 3.107 235 G HA2 0.341 4.299 3.960 -0.003 0.000 0.232 235 G HA3 0.341 4.299 3.960 -0.003 0.000 0.232 235 G C 0.701 175.464 174.900 -0.227 0.000 1.339 235 G CA -0.135 44.909 45.100 -0.092 0.000 1.033 235 G HN 0.520 nan 8.290 nan 0.000 0.567 236 V N -0.711 119.055 119.914 -0.247 0.000 3.078 236 V HA -0.039 4.079 4.120 -0.003 0.000 0.265 236 V C 2.195 178.060 176.094 -0.381 0.000 1.122 236 V CA 2.161 64.230 62.300 -0.384 0.000 1.141 236 V CB -0.602 31.004 31.823 -0.362 0.000 0.735 236 V HN 0.731 nan 8.190 nan 0.000 0.498 237 E N 2.792 122.773 120.200 -0.365 0.000 2.333 237 E HA -0.227 4.121 4.350 -0.003 0.000 0.198 237 E C 1.823 178.121 176.600 -0.504 0.000 1.007 237 E CA 1.828 57.942 56.400 -0.477 0.000 0.845 237 E CB -0.931 28.479 29.700 -0.483 0.000 0.766 237 E HN 0.816 nan 8.360 nan 0.000 0.507 238 T N -1.186 113.096 114.554 -0.453 0.000 3.081 238 T HA 0.233 4.582 4.350 -0.003 0.000 0.250 238 T C 1.130 175.747 174.700 -0.137 0.000 1.100 238 T CA -0.317 61.569 62.100 -0.356 0.000 1.038 238 T CB -0.239 68.387 68.868 -0.404 0.000 0.962 238 T HN 0.012 nan 8.240 nan 0.000 0.516 239 L N 1.408 122.418 121.223 -0.355 0.000 2.417 239 L HA 0.676 5.015 4.340 -0.003 0.000 0.268 239 L C 0.933 177.526 176.870 -0.462 0.000 1.158 239 L CA -0.162 54.330 54.840 -0.579 0.000 0.819 239 L CB 0.837 42.154 42.059 -1.236 0.000 1.112 239 L HN 0.469 nan 8.230 nan 0.000 0.458 240 G N 0.721 109.321 108.800 -0.334 0.000 2.349 240 G HA2 0.107 4.065 3.960 -0.003 0.000 0.294 240 G HA3 0.107 4.065 3.960 -0.003 0.000 0.294 240 G C -0.107 174.910 174.900 0.195 0.000 1.380 240 G CA -0.296 44.790 45.100 -0.023 0.000 0.811 240 G HN 0.615 nan 8.290 nan 0.000 0.519 241 E N -0.668 119.650 120.200 0.197 0.000 2.058 241 E HA -0.020 4.329 4.350 -0.003 0.000 0.194 241 E C 0.959 177.641 176.600 0.136 0.000 0.997 241 E CA 1.689 58.194 56.400 0.176 0.000 0.801 241 E CB -0.030 29.753 29.700 0.139 0.000 0.746 241 E HN 0.693 nan 8.360 nan 0.000 0.450 242 S N -0.401 115.372 115.700 0.121 0.000 2.668 242 S HA 0.536 5.004 4.470 -0.003 0.000 0.277 242 S C -0.928 173.710 174.600 0.064 0.000 1.170 242 S CA -1.118 57.171 58.200 0.148 0.000 0.994 242 S CB 1.995 65.346 63.200 0.252 0.000 1.051 242 S HN 0.001 nan 8.310 nan 0.000 0.484 243 V N 2.041 121.988 119.914 0.055 0.000 2.531 243 V HA 0.903 5.021 4.120 -0.003 0.000 0.301 243 V C 0.205 176.297 176.094 -0.003 0.000 1.034 243 V CA -0.422 61.873 62.300 -0.009 0.000 0.865 243 V CB 1.306 33.146 31.823 0.029 0.000 0.995 243 V HN 1.252 nan 8.190 nan 0.000 0.424 244 A N 3.656 126.328 122.820 -0.246 0.000 2.356 244 A HA 0.900 5.218 4.320 -0.003 0.000 0.323 244 A C -0.803 176.760 177.584 -0.034 0.000 1.119 244 A CA -0.725 51.098 52.037 -0.356 0.000 0.790 244 A CB 1.900 20.116 19.000 -1.306 0.000 1.273 244 A HN 0.747 nan 8.150 nan 0.000 0.452 245 Q N 1.150 121.042 119.800 0.152 0.000 2.333 245 Q HA 0.575 4.913 4.340 -0.003 0.000 0.265 245 Q C -1.485 174.680 176.000 0.275 0.000 0.989 245 Q CA -0.155 55.767 55.803 0.199 0.000 0.842 245 Q CB 0.956 29.841 28.738 0.245 0.000 1.262 245 Q HN 0.653 nan 8.270 nan 0.000 0.451 246 L N 3.645 124.956 121.223 0.146 0.000 2.410 246 L HA 0.180 4.518 4.340 -0.003 0.000 0.273 246 L C 0.564 177.574 176.870 0.234 0.000 1.144 246 L CA -0.146 54.785 54.840 0.152 0.000 0.863 246 L CB 0.860 42.932 42.059 0.023 0.000 1.140 246 L HN 0.605 nan 8.230 nan 0.000 0.463 247 Q N 2.096 122.067 119.800 0.286 0.000 2.332 247 Q HA 0.092 4.430 4.340 -0.003 0.000 0.263 247 Q C 0.681 176.850 176.000 0.283 0.000 0.979 247 Q CA 0.260 56.223 55.803 0.266 0.000 0.885 247 Q CB 1.796 30.732 28.738 0.329 0.000 1.218 247 Q HN 0.823 nan 8.270 nan 0.000 0.405 248 A N 4.953 127.867 122.820 0.156 0.000 1.940 248 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 248 A C 1.269 178.986 177.584 0.223 0.000 1.176 248 A CA 1.123 53.234 52.037 0.123 0.000 0.631 248 A CB -0.532 18.207 19.000 -0.436 0.000 0.814 248 A HN 0.875 nan 8.150 nan 0.000 0.446 249 W N -1.813 119.398 121.300 -0.148 0.000 2.436 249 W HA -0.006 4.653 4.660 -0.003 0.000 0.284 249 W C 1.426 177.651 176.519 -0.490 0.000 1.225 249 W CA -0.017 57.038 57.345 -0.484 0.000 1.271 249 W CB -1.098 27.806 29.460 -0.927 0.000 1.114 249 W HN 0.579 nan 8.180 nan 0.000 0.559 250 W N -0.973 120.542 121.300 0.358 0.000 3.008 250 W HA 0.092 4.750 4.660 -0.003 0.000 0.355 250 W C 1.840 178.533 176.519 0.290 0.000 1.095 250 W CA -0.348 57.150 57.345 0.255 0.000 1.738 250 W CB -0.960 28.559 29.460 0.098 0.000 1.091 250 W HN -0.054 nan 8.180 nan 0.000 0.574 251 Y N 0.077 120.625 120.300 0.413 0.000 2.421 251 Y HA 0.069 4.618 4.550 -0.003 0.000 0.292 251 Y C 1.543 177.708 175.900 0.441 0.000 1.136 251 Y CA 1.196 59.544 58.100 0.414 0.000 1.255 251 Y CB -0.541 38.139 38.460 0.366 0.000 0.991 251 Y HN -0.163 nan 8.280 nan 0.000 0.552 252 K N 0.836 121.104 120.400 -0.220 0.000 2.358 252 K HA 0.423 4.741 4.320 -0.003 0.000 0.197 252 K C 0.498 177.164 176.600 0.109 0.000 1.025 252 K CA 0.186 56.402 56.287 -0.119 0.000 1.104 252 K CB 0.427 32.713 32.500 -0.357 0.000 0.855 252 K HN 0.327 nan 8.250 nan 0.000 0.531 253 A N 1.363 124.366 122.820 0.305 0.000 2.287 253 A HA 0.174 4.492 4.320 -0.003 0.000 0.273 253 A C -0.422 177.282 177.584 0.200 0.000 1.091 253 A CA -0.514 51.722 52.037 0.332 0.000 0.817 253 A CB 0.373 19.753 19.000 0.633 0.000 1.069 253 A HN 0.056 nan 8.150 nan 0.000 0.492 254 D N 1.292 121.676 120.400 -0.027 0.000 2.382 254 D HA 0.237 4.875 4.640 -0.003 0.000 0.245 254 D C -1.579 174.246 176.300 -0.793 0.000 1.120 254 D CA -1.256 52.597 54.000 -0.244 0.000 0.890 254 D CB 0.886 41.604 40.800 -0.138 0.000 1.201 254 D HN 0.155 nan 8.370 nan 0.000 0.433 255 P HA -0.138 nan 4.420 nan 0.000 0.217 255 P C 0.739 177.501 177.300 -0.898 0.000 1.148 255 P CA 1.011 63.167 63.100 -1.573 0.000 0.828 255 P CB 0.309 31.700 31.700 -0.516 0.000 0.783 256 N N -0.955 117.509 118.700 -0.392 0.000 2.573 256 N HA -0.089 4.649 4.740 -0.003 0.000 0.187 256 N C 0.860 176.339 175.510 -0.052 0.000 1.107 256 N CA 0.912 53.935 53.050 -0.045 0.000 0.918 256 N CB -0.556 37.979 38.487 0.080 0.000 0.966 256 N HN 0.206 nan 8.380 nan 0.000 0.448 257 D N -0.702 119.542 120.400 -0.261 0.000 2.360 257 D HA 0.059 4.697 4.640 -0.003 0.000 0.210 257 D C 0.243 176.274 176.300 -0.448 0.000 1.047 257 D CA -0.045 53.849 54.000 -0.177 0.000 0.854 257 D CB 0.215 41.027 40.800 0.020 0.000 0.936 257 D HN 0.210 nan 8.370 nan 0.000 0.514 258 F N 1.382 120.953 119.950 -0.632 0.000 2.506 258 F HA 0.024 4.550 4.527 -0.003 0.000 0.351 258 F C 1.783 176.993 175.800 -0.983 0.000 1.136 258 F CA -0.305 57.020 58.000 -1.124 0.000 1.298 258 F CB 0.671 38.987 39.000 -1.140 0.000 1.145 258 F HN -0.220 nan 8.300 nan 0.000 0.593 259 T N -0.179 113.794 114.554 -0.969 0.000 3.467 259 T HA 0.207 4.555 4.350 -0.003 0.000 0.232 259 T C -0.188 174.562 174.700 0.085 0.000 0.876 259 T CA -0.376 61.509 62.100 -0.358 0.000 0.939 259 T CB -1.313 67.431 68.868 -0.206 0.000 1.165 259 T HN 0.346 nan 8.240 nan 0.000 0.615 260 Y N 0.983 121.345 120.300 0.104 0.000 2.511 260 Y HA 0.168 4.716 4.550 -0.003 0.000 0.347 260 Y C 1.195 177.135 175.900 0.068 0.000 1.257 260 Y CA -1.200 56.992 58.100 0.152 0.000 1.469 260 Y CB 0.456 38.928 38.460 0.020 0.000 1.353 260 Y HN 0.266 nan 8.280 nan 0.000 0.617 261 E N 1.770 122.102 120.200 0.220 0.000 2.417 261 E HA -0.020 4.329 4.350 -0.003 0.000 0.261 261 E C -0.069 176.601 176.600 0.117 0.000 1.000 261 E CA 0.086 56.545 56.400 0.098 0.000 0.919 261 E CB 0.500 30.204 29.700 0.006 0.000 0.955 261 E HN 0.390 nan 8.360 nan 0.000 0.455 262 R N 3.821 124.396 120.500 0.124 0.000 2.437 262 R HA 0.198 4.536 4.340 -0.003 0.000 0.257 262 R C -0.127 176.332 176.300 0.264 0.000 0.927 262 R CA -0.091 56.124 56.100 0.192 0.000 1.078 262 R CB 0.161 30.514 30.300 0.088 0.000 1.161 262 R HN 0.396 nan 8.270 nan 0.000 0.529 263 R N 1.892 122.462 120.500 0.117 0.000 2.234 263 R HA 0.100 4.438 4.340 -0.003 0.000 0.324 263 R C 1.296 177.402 176.300 -0.324 0.000 1.054 263 R CA -0.079 55.977 56.100 -0.074 0.000 0.912 263 R CB 0.911 31.176 30.300 -0.058 0.000 1.030 263 R HN 0.097 nan 8.270 nan 0.000 0.455 264 K N 1.701 121.652 120.400 -0.748 0.000 2.362 264 K HA -0.136 4.182 4.320 -0.003 0.000 0.200 264 K C 0.329 176.685 176.600 -0.406 0.000 1.046 264 K CA 1.268 56.899 56.287 -1.093 0.000 0.952 264 K CB 0.249 32.176 32.500 -0.956 0.000 0.753 264 K HN 0.398 nan 8.250 nan 0.000 0.466 265 E N 1.377 121.431 120.200 -0.244 0.000 2.409 265 E HA -0.018 4.330 4.350 -0.003 0.000 0.198 265 E C 0.343 176.894 176.600 -0.083 0.000 1.024 265 E CA 0.390 56.711 56.400 -0.132 0.000 0.861 265 E CB 0.260 29.901 29.700 -0.098 0.000 0.788 265 E HN 0.272 nan 8.360 nan 0.000 0.521 266 S N -0.682 114.976 115.700 -0.070 0.000 2.554 266 S HA 0.491 4.960 4.470 -0.003 0.000 0.278 266 S C 1.108 175.717 174.600 0.016 0.000 1.242 266 S CA -0.131 58.056 58.200 -0.022 0.000 1.051 266 S CB 1.355 64.533 63.200 -0.036 0.000 0.986 266 S HN 0.169 nan 8.310 nan 0.000 0.502 267 A N 3.907 126.752 122.820 0.042 0.000 2.070 267 A HA 0.155 4.474 4.320 -0.003 0.000 0.220 267 A C 1.964 179.564 177.584 0.027 0.000 1.159 267 A CA 1.549 53.624 52.037 0.064 0.000 0.656 267 A CB -0.855 18.212 19.000 0.110 0.000 0.800 267 A HN 1.171 nan 8.150 nan 0.000 0.453 268 A N -1.808 120.948 122.820 -0.107 0.000 2.251 268 A HA 0.273 4.591 4.320 -0.003 0.000 0.209 268 A C 0.688 178.213 177.584 -0.098 0.000 1.187 268 A CA -0.345 51.547 52.037 -0.242 0.000 0.823 268 A CB -0.544 18.067 19.000 -0.649 0.000 0.846 268 A HN 0.515 nan 8.150 nan 0.000 0.486 269 Y N 0.894 121.109 120.300 -0.143 0.000 2.717 269 Y HA 0.274 4.822 4.550 -0.003 0.000 0.330 269 Y C -0.275 175.537 175.900 -0.147 0.000 1.217 269 Y CA -0.158 57.870 58.100 -0.120 0.000 1.506 269 Y CB -0.042 38.368 38.460 -0.083 0.000 1.268 269 Y HN 0.214 nan 8.280 nan 0.000 0.561 270 I N 9.624 129.812 120.570 -0.635 0.000 2.439 270 I HA 0.299 4.467 4.170 -0.003 0.000 0.285 270 I C -2.333 173.256 176.117 -0.880 0.000 1.021 270 I CA -2.305 58.548 61.300 -0.744 0.000 1.091 270 I CB 1.812 39.397 38.000 -0.693 0.000 1.242 270 I HN 0.505 nan 8.210 nan 0.000 0.439 271 P HA 0.115 nan 4.420 nan 0.000 0.272 271 P C -0.451 176.698 177.300 -0.252 0.000 1.223 271 P CA -0.071 62.713 63.100 -0.526 0.000 0.784 271 P CB 0.375 31.936 31.700 -0.231 0.000 0.923 272 F N 0.596 120.537 119.950 -0.015 0.000 2.595 272 F HA 0.255 4.780 4.527 -0.003 0.000 0.359 272 F C 2.051 177.844 175.800 -0.012 0.000 1.147 272 F CA 2.014 60.016 58.000 0.003 0.000 1.341 272 F CB -0.379 38.630 39.000 0.015 0.000 1.104 272 F HN 0.680 nan 8.300 nan 0.000 0.603 273 G N 1.181 110.079 108.800 0.163 0.000 2.175 273 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.244 273 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.244 273 G C -0.147 174.775 174.900 0.037 0.000 0.982 273 G CA -0.095 45.052 45.100 0.079 0.000 0.641 273 G HN 0.594 nan 8.290 nan 0.000 0.527 274 E N -0.680 119.535 120.200 0.025 0.000 2.359 274 E HA 0.627 4.975 4.350 -0.003 0.000 0.266 274 E C 0.164 176.827 176.600 0.105 0.000 0.920 274 E CA -0.395 56.013 56.400 0.014 0.000 0.788 274 E CB 2.236 31.898 29.700 -0.064 0.000 1.279 274 E HN 1.501 nan 8.360 nan 0.000 0.438 275 G N 1.391 110.261 108.800 0.117 0.000 2.627 275 G HA2 -0.090 3.869 3.960 -0.003 0.000 0.680 275 G HA3 -0.090 3.869 3.960 -0.003 0.000 0.680 275 G C -0.591 174.454 174.900 0.240 0.000 1.341 275 G CA -0.650 44.627 45.100 0.295 0.000 0.835 275 G HN 0.520 nan 8.290 nan 0.000 0.643 276 D N -0.040 120.518 120.400 0.262 0.000 2.652 276 D HA 0.277 4.915 4.640 -0.003 0.000 0.261 276 D C 0.619 176.745 176.300 -0.289 0.000 1.024 276 D CA 1.270 55.299 54.000 0.048 0.000 0.958 276 D CB 0.365 41.381 40.800 0.360 0.000 1.113 276 D HN 0.312 nan 8.370 nan 0.000 0.471 277 F N -1.156 118.943 119.950 0.249 0.000 2.643 277 F HA 0.324 4.850 4.527 -0.003 0.000 0.314 277 F C -0.930 174.465 175.800 -0.675 0.000 1.096 277 F CA -1.308 56.578 58.000 -0.190 0.000 0.953 277 F CB 1.783 40.519 39.000 -0.442 0.000 1.345 277 F HN -0.281 nan 8.300 nan 0.000 0.468 278 Y N 1.997 121.709 120.300 -0.980 0.000 2.385 278 Y HA 0.468 5.016 4.550 -0.003 0.000 0.341 278 Y C -1.206 174.509 175.900 -0.308 0.000 0.965 278 Y CA -0.848 56.800 58.100 -0.753 0.000 1.180 278 Y CB 0.282 38.116 38.460 -1.042 0.000 1.139 278 Y HN 0.401 nan 8.280 nan 0.000 0.502 279 Y N 4.132 124.261 120.300 -0.285 0.000 2.310 279 Y HA 0.225 4.774 4.550 -0.003 0.000 0.326 279 Y C 0.235 176.075 175.900 -0.099 0.000 1.151 279 Y CA -0.596 57.470 58.100 -0.056 0.000 1.195 279 Y CB 0.695 39.222 38.460 0.112 0.000 1.210 279 Y HN 0.561 nan 8.280 nan 0.000 0.483 280 H N 1.458 120.624 119.070 0.160 0.000 2.562 280 H HA 0.385 4.939 4.556 -0.003 0.000 0.314 280 H C 0.263 175.673 175.328 0.137 0.000 1.079 280 H CA -0.294 55.815 56.048 0.101 0.000 1.349 280 H CB 1.332 31.159 29.762 0.108 0.000 1.432 280 H HN 0.976 nan 8.280 nan 0.000 0.479 281 A N 4.091 127.064 122.820 0.254 0.000 2.235 281 A HA 0.035 4.353 4.320 -0.003 0.000 0.208 281 A C 2.075 179.687 177.584 0.047 0.000 1.172 281 A CA 0.857 52.995 52.037 0.169 0.000 0.786 281 A CB -0.361 18.727 19.000 0.146 0.000 0.804 281 A HN 0.796 nan 8.150 nan 0.000 0.479 282 A N -0.442 122.151 122.820 -0.379 0.000 2.119 282 A HA 0.347 4.665 4.320 -0.003 0.000 0.217 282 A C 0.723 178.175 177.584 -0.219 0.000 1.153 282 A CA 0.689 52.443 52.037 -0.472 0.000 0.692 282 A CB -0.216 18.183 19.000 -1.000 0.000 0.799 282 A HN 0.451 nan 8.150 nan 0.000 0.458 283 I N -0.246 120.300 120.570 -0.039 0.000 2.586 283 I HA 0.476 4.644 4.170 -0.003 0.000 0.288 283 I C -1.132 175.197 176.117 0.353 0.000 1.147 283 I CA -0.690 60.679 61.300 0.114 0.000 1.047 283 I CB 1.967 40.060 38.000 0.154 0.000 1.244 283 I HN 0.298 nan 8.210 nan 0.000 0.429 284 F N 3.546 123.653 119.950 0.263 0.000 2.662 284 F HA 1.017 5.542 4.527 -0.003 0.000 0.312 284 F C -0.107 175.803 175.800 0.184 0.000 1.113 284 F CA -0.707 57.452 58.000 0.264 0.000 0.951 284 F CB 1.734 40.874 39.000 0.233 0.000 1.344 284 F HN 0.520 nan 8.300 nan 0.000 0.462 285 G N -0.861 108.015 108.800 0.126 0.000 2.561 285 G HA2 0.753 4.711 3.960 -0.003 0.000 0.310 285 G HA3 0.753 4.711 3.960 -0.003 0.000 0.310 285 G C -0.926 173.874 174.900 -0.167 0.000 1.292 285 G CA -0.286 44.599 45.100 -0.358 0.000 0.811 285 G HN 1.947 nan 8.290 nan 0.000 0.482 286 G N -1.801 106.854 108.800 -0.241 0.000 2.345 286 G HA2 0.597 4.556 3.960 -0.003 0.000 0.285 286 G HA3 0.597 4.556 3.960 -0.003 0.000 0.285 286 G C -0.082 174.851 174.900 0.055 0.000 1.297 286 G CA 0.873 45.971 45.100 -0.003 0.000 0.875 286 G HN 1.844 nan 8.290 nan 0.000 0.506 287 T N -0.720 113.856 114.554 0.036 0.000 2.860 287 T HA 0.516 4.864 4.350 -0.003 0.000 0.299 287 T C -1.381 173.258 174.700 -0.102 0.000 1.045 287 T CA -0.496 61.519 62.100 -0.141 0.000 1.071 287 T CB 1.688 70.433 68.868 -0.204 0.000 0.985 287 T HN 0.192 nan 8.240 nan 0.000 0.537 288 P HA -0.091 nan 4.420 nan 0.000 0.216 288 P C 1.688 178.925 177.300 -0.105 0.000 1.150 288 P CA 1.191 64.218 63.100 -0.122 0.000 0.843 288 P CB -0.265 31.342 31.700 -0.155 0.000 0.787 289 T N -0.581 113.914 114.554 -0.099 0.000 2.684 289 T HA -0.186 4.162 4.350 -0.003 0.000 0.267 289 T C 1.816 176.492 174.700 -0.041 0.000 1.036 289 T CA 1.268 63.326 62.100 -0.070 0.000 1.148 289 T CB -0.622 68.212 68.868 -0.058 0.000 0.863 289 T HN 0.153 nan 8.240 nan 0.000 0.436 290 Q N 0.442 120.232 119.800 -0.017 0.000 2.046 290 Q HA 0.009 4.347 4.340 -0.003 0.000 0.200 290 Q C 2.698 178.696 176.000 -0.003 0.000 0.975 290 Q CA 0.937 56.755 55.803 0.025 0.000 0.836 290 Q CB -0.908 27.872 28.738 0.070 0.000 0.896 290 Q HN 0.410 nan 8.270 nan 0.000 0.428 291 V N 1.427 121.336 119.914 -0.009 0.000 2.490 291 V HA -0.218 3.900 4.120 -0.003 0.000 0.250 291 V C 2.345 178.405 176.094 -0.056 0.000 1.061 291 V CA 1.216 63.517 62.300 0.002 0.000 1.064 291 V CB -0.673 31.163 31.823 0.022 0.000 0.670 291 V HN 0.209 nan 8.190 nan 0.000 0.461 292 L N 0.989 122.167 121.223 -0.075 0.000 2.046 292 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 292 L C 2.070 178.876 176.870 -0.107 0.000 1.077 292 L CA 2.315 57.099 54.840 -0.093 0.000 0.747 292 L CB -0.975 41.029 42.059 -0.092 0.000 0.896 292 L HN 0.382 nan 8.230 nan 0.000 0.432 293 N N -0.662 117.983 118.700 -0.092 0.000 2.216 293 N HA -0.133 4.605 4.740 -0.003 0.000 0.183 293 N C 1.815 177.150 175.510 -0.292 0.000 1.017 293 N CA 1.521 54.519 53.050 -0.086 0.000 0.861 293 N CB -0.189 38.317 38.487 0.031 0.000 0.986 293 N HN 0.447 nan 8.380 nan 0.000 0.428 294 I N -0.023 120.239 120.570 -0.515 0.000 2.127 294 I HA -0.337 3.831 4.170 -0.003 0.000 0.241 294 I C 2.301 177.992 176.117 -0.709 0.000 1.075 294 I CA 1.775 62.404 61.300 -1.119 0.000 1.334 294 I CB -0.841 36.640 38.000 -0.865 0.000 1.040 294 I HN 0.384 nan 8.210 nan 0.000 0.405 295 T N -1.604 112.730 114.554 -0.366 0.000 2.777 295 T HA -0.197 4.151 4.350 -0.003 0.000 0.266 295 T C 1.801 176.408 174.700 -0.155 0.000 1.040 295 T CA 1.079 63.043 62.100 -0.227 0.000 1.141 295 T CB -0.479 68.331 68.868 -0.098 0.000 0.868 295 T HN 0.395 nan 8.240 nan 0.000 0.444 296 Q N 0.400 120.120 119.800 -0.133 0.000 2.084 296 Q HA -0.097 4.241 4.340 -0.003 0.000 0.202 296 Q C 2.619 178.593 176.000 -0.043 0.000 0.978 296 Q CA 1.347 57.118 55.803 -0.054 0.000 0.844 296 Q CB -0.079 28.629 28.738 -0.049 0.000 0.898 296 Q HN 0.514 nan 8.270 nan 0.000 0.426 297 E N 0.046 120.188 120.200 -0.096 0.000 2.072 297 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 297 E C 2.110 178.671 176.600 -0.065 0.000 0.985 297 E CA 0.705 57.085 56.400 -0.033 0.000 0.801 297 E CB -0.319 29.443 29.700 0.102 0.000 0.750 297 E HN 0.366 nan 8.360 nan 0.000 0.452 298 C N 0.479 119.683 119.300 -0.160 0.000 2.429 298 C HA -0.109 4.350 4.460 -0.003 0.000 0.277 298 C C 2.483 177.378 174.990 -0.158 0.000 1.262 298 C CA 0.281 59.207 59.018 -0.152 0.000 1.733 298 C CB -1.209 26.398 27.740 -0.221 0.000 2.010 298 C HN 0.318 nan 8.230 nan 0.000 0.483 299 F N 1.869 121.677 119.950 -0.236 0.000 2.234 299 F HA -0.072 4.454 4.527 -0.002 0.000 0.299 299 F C 2.229 177.912 175.800 -0.195 0.000 1.087 299 F CA 1.453 59.320 58.000 -0.221 0.000 1.340 299 F CB -0.437 38.464 39.000 -0.166 0.000 1.031 299 F HN 0.169 nan 8.300 nan 0.000 0.500 300 K N -0.395 119.914 120.400 -0.151 0.000 2.103 300 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 300 K C 2.380 178.837 176.600 -0.239 0.000 1.048 300 K CA 1.292 57.465 56.287 -0.189 0.000 0.930 300 K CB -0.891 31.562 32.500 -0.077 0.000 0.716 300 K HN 0.411 nan 8.250 nan 0.000 0.444 301 G N 1.096 109.764 108.800 -0.220 0.000 2.402 301 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.216 301 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.216 301 G C 1.489 176.177 174.900 -0.354 0.000 1.162 301 G CA 0.591 45.593 45.100 -0.164 0.000 0.777 301 G HN 0.138 nan 8.290 nan 0.000 0.539 302 I N 0.348 120.485 120.570 -0.723 0.000 2.226 302 I HA -0.126 4.042 4.170 -0.003 0.000 0.245 302 I C 2.643 178.480 176.117 -0.466 0.000 1.100 302 I CA 0.736 61.643 61.300 -0.655 0.000 1.374 302 I CB -0.092 37.539 38.000 -0.615 0.000 1.057 302 I HN 0.123 nan 8.210 nan 0.000 0.413 303 L N 0.313 121.187 121.223 -0.582 0.000 2.109 303 L HA -0.182 4.156 4.340 -0.003 0.000 0.207 303 L C 2.576 179.296 176.870 -0.250 0.000 1.086 303 L CA 1.128 55.695 54.840 -0.455 0.000 0.760 303 L CB -0.502 41.243 42.059 -0.523 0.000 0.910 303 L HN 0.222 nan 8.230 nan 0.000 0.437 304 K N 0.375 120.652 120.400 -0.204 0.000 2.057 304 K HA -0.218 4.100 4.320 -0.003 0.000 0.207 304 K C 1.614 178.164 176.600 -0.083 0.000 1.049 304 K CA 1.847 58.065 56.287 -0.115 0.000 0.931 304 K CB 0.024 32.476 32.500 -0.080 0.000 0.714 304 K HN 0.143 nan 8.250 nan 0.000 0.440 305 D N 0.755 121.115 120.400 -0.067 0.000 2.123 305 D HA -0.140 4.499 4.640 -0.003 0.000 0.196 305 D C 1.705 177.970 176.300 -0.059 0.000 0.992 305 D CA 1.233 55.215 54.000 -0.031 0.000 0.833 305 D CB 0.027 40.849 40.800 0.036 0.000 0.954 305 D HN 0.255 nan 8.370 nan 0.000 0.455 306 K N 0.236 120.580 120.400 -0.094 0.000 2.063 306 K HA -0.121 4.197 4.320 -0.003 0.000 0.208 306 K C 1.875 178.430 176.600 -0.075 0.000 1.048 306 K CA 0.882 57.114 56.287 -0.090 0.000 0.928 306 K CB 0.102 32.529 32.500 -0.121 0.000 0.713 306 K HN -0.026 nan 8.250 nan 0.000 0.442 307 K N 0.656 121.009 120.400 -0.079 0.000 2.283 307 K HA -0.027 4.291 4.320 -0.003 0.000 0.202 307 K C 1.112 177.680 176.600 -0.052 0.000 1.048 307 K CA 0.863 57.112 56.287 -0.064 0.000 0.948 307 K CB -0.108 32.353 32.500 -0.065 0.000 0.742 307 K HN 0.160 nan 8.250 nan 0.000 0.458 308 N N 1.419 120.088 118.700 -0.051 0.000 2.268 308 N HA -0.061 4.677 4.740 -0.003 0.000 0.204 308 N C -0.584 174.900 175.510 -0.043 0.000 1.124 308 N CA 0.117 53.140 53.050 -0.045 0.000 0.838 308 N CB 0.300 38.761 38.487 -0.043 0.000 0.994 308 N HN 0.085 nan 8.380 nan 0.000 0.489 309 D N 0.859 121.232 120.400 -0.045 0.000 2.689 309 D HA -0.209 4.430 4.640 -0.003 0.000 0.237 309 D C -0.642 175.633 176.300 -0.042 0.000 1.148 309 D CA 0.542 54.517 54.000 -0.043 0.000 0.656 309 D CB -1.258 39.519 40.800 -0.038 0.000 1.050 309 D HN 0.450 nan 8.370 nan 0.000 0.426 310 I N -0.143 120.403 120.570 -0.041 0.000 2.769 310 I HA 0.476 4.644 4.170 -0.003 0.000 0.298 310 I C -0.996 175.103 176.117 -0.030 0.000 1.128 310 I CA -0.868 60.409 61.300 -0.039 0.000 1.031 310 I CB 1.868 39.844 38.000 -0.040 0.000 1.235 310 I HN 0.028 nan 8.210 nan 0.000 0.423 311 E N 5.686 125.865 120.200 -0.036 0.000 2.241 311 E HA 0.642 4.990 4.350 -0.003 0.000 0.263 311 E C -0.969 175.597 176.600 -0.056 0.000 0.882 311 E CA -0.808 55.583 56.400 -0.016 0.000 0.769 311 E CB 1.809 31.500 29.700 -0.015 0.000 1.185 311 E HN 0.764 nan 8.360 nan 0.000 0.415 312 A N 3.735 126.535 122.820 -0.034 0.000 2.531 312 A HA -0.063 4.255 4.320 -0.003 0.000 0.236 312 A C 1.145 178.541 177.584 -0.314 0.000 1.062 312 A CA 0.310 52.264 52.037 -0.138 0.000 0.760 312 A CB 0.662 19.550 19.000 -0.187 0.000 0.995 312 A HN 0.962 nan 8.150 nan 0.000 0.501 313 Q N 1.018 120.623 119.800 -0.325 0.000 2.112 313 Q HA -0.187 4.151 4.340 -0.003 0.000 0.206 313 Q C 0.214 175.615 176.000 -0.998 0.000 0.987 313 Q CA 2.111 57.562 55.803 -0.586 0.000 0.858 313 Q CB -0.045 28.438 28.738 -0.425 0.000 0.905 313 Q HN 0.868 nan 8.270 nan 0.000 0.420 314 W N -0.126 121.013 121.300 -0.268 0.000 2.357 314 W HA 0.250 4.908 4.660 -0.003 0.000 0.386 314 W C -0.106 176.370 176.519 -0.071 0.000 0.889 314 W CA -0.364 56.886 57.345 -0.159 0.000 2.425 314 W CB 0.244 29.791 29.460 0.144 0.000 1.244 314 W HN 0.383 nan 8.180 nan 0.000 0.646 315 H N -0.427 118.783 119.070 0.234 0.000 1.452 315 H HA -0.371 4.183 4.556 -0.003 0.000 0.090 315 H C 1.722 177.215 175.328 0.276 0.000 0.910 315 H CA 1.843 58.007 56.048 0.193 0.000 1.901 315 H CB -0.992 28.856 29.762 0.144 0.000 2.257 315 H HN 0.210 nan 8.280 nan 0.000 0.961 316 D N 0.957 121.572 120.400 0.358 0.000 2.182 316 D HA -0.169 4.469 4.640 -0.003 0.000 0.201 316 D C 1.740 178.155 176.300 0.193 0.000 0.986 316 D CA 1.700 55.838 54.000 0.231 0.000 0.847 316 D CB -0.518 40.342 40.800 0.099 0.000 0.942 316 D HN 0.687 nan 8.370 nan 0.000 0.467 317 E N 0.872 121.214 120.200 0.237 0.000 2.110 317 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 317 E C 1.907 178.598 176.600 0.152 0.000 0.988 317 E CA 1.006 57.517 56.400 0.185 0.000 0.804 317 E CB 0.155 30.013 29.700 0.263 0.000 0.745 317 E HN 0.106 nan 8.360 nan 0.000 0.458 318 S N -0.032 115.783 115.700 0.191 0.000 2.356 318 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 318 S C 1.715 176.268 174.600 -0.078 0.000 1.032 318 S CA 1.044 59.290 58.200 0.076 0.000 1.005 318 S CB -0.436 62.754 63.200 -0.016 0.000 0.867 318 S HN 0.455 nan 8.310 nan 0.000 0.449 319 H N 0.389 119.470 119.070 0.018 0.000 2.353 319 H HA -0.002 4.552 4.556 -0.003 0.000 0.300 319 H C 2.254 177.529 175.328 -0.090 0.000 1.090 319 H CA 1.294 57.318 56.048 -0.040 0.000 1.327 319 H CB -0.542 29.186 29.762 -0.056 0.000 1.383 319 H HN 0.227 nan 8.280 nan 0.000 0.508 320 L N 1.483 122.695 121.223 -0.019 0.000 2.046 320 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 320 L C 1.924 178.756 176.870 -0.063 0.000 1.077 320 L CA 1.405 56.126 54.840 -0.199 0.000 0.747 320 L CB -0.586 41.325 42.059 -0.247 0.000 0.896 320 L HN 0.139 nan 8.230 nan 0.000 0.432 321 N N -0.263 118.462 118.700 0.043 0.000 2.166 321 N HA -0.225 4.513 4.740 -0.003 0.000 0.186 321 N C 1.832 177.347 175.510 0.008 0.000 1.019 321 N CA 1.273 54.402 53.050 0.132 0.000 0.856 321 N CB -0.025 38.500 38.487 0.062 0.000 0.993 321 N HN 0.270 nan 8.380 nan 0.000 0.426 322 K N 0.887 121.236 120.400 -0.085 0.000 2.057 322 K HA -0.148 4.171 4.320 -0.003 0.000 0.206 322 K C 2.014 178.566 176.600 -0.079 0.000 1.050 322 K CA 0.998 57.208 56.287 -0.128 0.000 0.935 322 K CB -0.763 31.671 32.500 -0.111 0.000 0.715 322 K HN 0.178 nan 8.250 nan 0.000 0.439 323 Y N -0.161 120.036 120.300 -0.171 0.000 2.081 323 Y HA -0.203 4.345 4.550 -0.003 0.000 0.280 323 Y C 1.600 177.407 175.900 -0.154 0.000 1.163 323 Y CA 2.224 60.183 58.100 -0.234 0.000 1.135 323 Y CB -0.329 37.873 38.460 -0.430 0.000 0.970 323 Y HN 0.113 nan 8.280 nan 0.000 0.498 324 F N -1.326 118.615 119.950 -0.015 0.000 2.661 324 F HA -0.094 4.431 4.527 -0.003 0.000 0.298 324 F C 1.944 177.681 175.800 -0.105 0.000 1.137 324 F CA -0.099 57.837 58.000 -0.107 0.000 1.454 324 F CB 0.034 38.927 39.000 -0.179 0.000 1.103 324 F HN 0.197 nan 8.300 nan 0.000 0.577 325 L N 0.222 121.485 121.223 0.067 0.000 2.072 325 L HA -0.131 4.207 4.340 -0.003 0.000 0.205 325 L C 1.832 178.601 176.870 -0.167 0.000 1.079 325 L CA 1.832 56.646 54.840 -0.044 0.000 0.752 325 L CB -0.560 41.431 42.059 -0.115 0.000 0.906 325 L HN 0.092 nan 8.230 nan 0.000 0.436 326 L N -0.682 120.408 121.223 -0.222 0.000 2.131 326 L HA -0.001 4.337 4.340 -0.003 0.000 0.206 326 L C 0.317 176.990 176.870 -0.328 0.000 1.087 326 L CA 0.476 55.158 54.840 -0.264 0.000 0.767 326 L CB -0.265 41.626 42.059 -0.280 0.000 0.917 326 L HN 0.285 nan 8.230 nan 0.000 0.441 327 N N 1.316 119.749 118.700 -0.445 0.000 2.696 327 N HA 0.172 4.910 4.740 -0.003 0.000 0.246 327 N C -0.870 174.502 175.510 -0.230 0.000 1.057 327 N CA -0.214 52.587 53.050 -0.416 0.000 0.867 327 N CB 1.169 39.218 38.487 -0.730 0.000 1.141 327 N HN 0.109 nan 8.380 nan 0.000 0.517 328 K N 1.966 122.174 120.400 -0.319 0.000 2.382 328 K HA 0.196 4.514 4.320 -0.003 0.000 0.275 328 K C -2.115 174.402 176.600 -0.139 0.000 1.009 328 K CA -1.060 54.957 56.287 -0.450 0.000 0.970 328 K CB 0.519 32.230 32.500 -1.316 0.000 0.934 328 K HN 0.290 nan 8.250 nan 0.000 0.479 329 P HA -0.005 nan 4.420 nan 0.000 0.271 329 P C 0.539 177.962 177.300 0.205 0.000 1.218 329 P CA -0.059 63.010 63.100 -0.052 0.000 0.780 329 P CB 0.555 31.954 31.700 -0.503 0.000 0.901 330 T N -1.264 113.374 114.554 0.140 0.000 3.100 330 T HA 0.108 4.456 4.350 -0.003 0.000 0.253 330 T C 0.501 175.257 174.700 0.094 0.000 1.118 330 T CA 0.409 62.613 62.100 0.174 0.000 1.058 330 T CB 0.026 68.977 68.868 0.138 0.000 0.953 330 T HN 0.463 nan 8.240 nan 0.000 0.515 331 K N 0.313 120.728 120.400 0.025 0.000 2.543 331 K HA 0.622 4.940 4.320 -0.003 0.000 0.255 331 K C -1.990 174.547 176.600 -0.104 0.000 0.934 331 K CA -0.944 55.313 56.287 -0.048 0.000 0.810 331 K CB 1.871 34.338 32.500 -0.055 0.000 1.315 331 K HN 0.185 nan 8.250 nan 0.000 0.433 332 I N 4.716 125.201 120.570 -0.142 0.000 2.569 332 I HA 0.362 4.530 4.170 -0.003 0.000 0.296 332 I C -0.601 175.380 176.117 -0.226 0.000 1.028 332 I CA -1.082 60.116 61.300 -0.170 0.000 1.082 332 I CB 1.798 39.688 38.000 -0.184 0.000 1.264 332 I HN 0.396 nan 8.210 nan 0.000 0.429 333 L N 4.517 125.598 121.223 -0.236 0.000 2.289 333 L HA 0.405 4.743 4.340 -0.003 0.000 0.285 333 L C 0.677 177.353 176.870 -0.324 0.000 1.049 333 L CA -0.552 54.068 54.840 -0.368 0.000 0.804 333 L CB 1.531 43.320 42.059 -0.449 0.000 1.195 333 L HN 0.719 nan 8.230 nan 0.000 0.428 334 S N 2.398 117.804 115.700 -0.489 0.000 2.580 334 S HA 0.166 4.634 4.470 -0.003 0.000 0.266 334 S C -1.866 172.463 174.600 -0.451 0.000 1.354 334 S CA -0.911 56.748 58.200 -0.901 0.000 1.008 334 S CB 0.540 62.594 63.200 -1.910 0.000 0.898 334 S HN 0.464 nan 8.310 nan 0.000 0.555 335 P HA -0.030 nan 4.420 nan 0.000 0.225 335 P C 0.885 178.171 177.300 -0.024 0.000 1.148 335 P CA 0.964 64.006 63.100 -0.097 0.000 0.779 335 P CB -0.131 31.547 31.700 -0.036 0.000 0.780 336 E N -1.308 118.734 120.200 -0.263 0.000 2.187 336 E HA -0.226 4.122 4.350 -0.003 0.000 0.199 336 E C 1.098 177.540 176.600 -0.264 0.000 1.004 336 E CA 1.223 57.448 56.400 -0.292 0.000 0.813 336 E CB -0.654 28.840 29.700 -0.342 0.000 0.736 336 E HN 0.443 nan 8.360 nan 0.000 0.468 337 Y N -1.383 118.840 120.300 -0.128 0.000 2.546 337 Y HA 0.090 4.638 4.550 -0.003 0.000 0.287 337 Y C 0.682 176.651 175.900 0.114 0.000 1.158 337 Y CA -0.007 58.050 58.100 -0.072 0.000 1.307 337 Y CB 0.748 39.058 38.460 -0.250 0.000 1.036 337 Y HN 0.008 nan 8.280 nan 0.000 0.532 338 C N 1.280 120.736 119.300 0.261 0.000 3.238 338 C HA 0.160 4.618 4.460 -0.003 0.000 0.308 338 C C -0.866 174.380 174.990 0.426 0.000 0.971 338 C CA -1.131 58.096 59.018 0.349 0.000 1.207 338 C CB -1.176 26.781 27.740 0.363 0.000 1.696 338 C HN 0.532 nan 8.230 nan 0.000 0.609 339 W N 3.658 124.948 121.300 -0.017 0.000 2.496 339 W HA 0.459 5.117 4.660 -0.003 0.000 0.327 339 W C -0.809 175.314 176.519 -0.660 0.000 1.086 339 W CA 0.005 57.155 57.345 -0.325 0.000 1.222 339 W CB 1.269 30.466 29.460 -0.439 0.000 1.304 339 W HN 0.582 nan 8.180 nan 0.000 0.547 340 D N 4.288 123.435 120.400 -2.088 0.000 2.443 340 D HA 0.091 4.730 4.640 -0.003 0.000 0.221 340 D C 0.369 175.898 176.300 -1.285 0.000 1.097 340 D CA -0.240 52.653 54.000 -1.845 0.000 0.865 340 D CB 0.184 39.686 40.800 -2.163 0.000 1.034 340 D HN 0.350 nan 8.370 nan 0.000 0.511 341 Y N 1.591 121.598 120.300 -0.489 0.000 2.639 341 Y HA -0.156 4.392 4.550 -0.003 0.000 0.297 341 Y C 1.956 177.816 175.900 -0.067 0.000 1.151 341 Y CA 0.458 58.502 58.100 -0.094 0.000 1.335 341 Y CB -0.029 38.476 38.460 0.076 0.000 0.994 341 Y HN 0.602 nan 8.280 nan 0.000 0.548 342 H N 0.272 119.278 119.070 -0.106 0.000 2.489 342 H HA -0.147 4.407 4.556 -0.003 0.000 0.293 342 H C 1.768 177.043 175.328 -0.088 0.000 1.066 342 H CA 1.623 57.627 56.048 -0.073 0.000 1.305 342 H CB -0.281 29.430 29.762 -0.085 0.000 1.386 342 H HN 0.358 nan 8.280 nan 0.000 0.551 343 I N -0.514 119.924 120.570 -0.219 0.000 2.676 343 I HA 0.031 4.199 4.170 -0.003 0.000 0.259 343 I C 1.600 177.727 176.117 0.016 0.000 1.194 343 I CA 0.621 61.816 61.300 -0.176 0.000 1.473 343 I CB -0.307 37.566 38.000 -0.213 0.000 1.096 343 I HN 0.578 nan 8.210 nan 0.000 0.443 344 G N 1.119 110.006 108.800 0.146 0.000 2.451 344 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.208 344 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.208 344 G C -1.112 174.071 174.900 0.473 0.000 1.248 344 G CA -0.529 44.715 45.100 0.239 0.000 0.989 344 G HN 0.035 nan 8.290 nan 0.000 0.559 345 L N 2.488 123.893 121.223 0.303 0.000 2.529 345 L HA 0.613 4.951 4.340 -0.003 0.000 0.258 345 L C -1.739 175.178 176.870 0.078 0.000 1.032 345 L CA -1.218 53.746 54.840 0.206 0.000 0.899 345 L CB 1.098 43.272 42.059 0.191 0.000 1.174 345 L HN 0.719 nan 8.230 nan 0.000 0.458 346 P HA 0.383 nan 4.420 nan 0.000 0.279 346 P C 0.605 177.897 177.300 -0.014 0.000 1.276 346 P CA -0.334 62.796 63.100 0.050 0.000 0.801 346 P CB 0.979 32.753 31.700 0.124 0.000 1.127 347 A N 0.361 123.183 122.820 0.004 0.000 1.948 347 A HA -0.209 4.109 4.320 -0.003 0.000 0.220 347 A C 1.649 179.208 177.584 -0.041 0.000 1.177 347 A CA 2.046 54.072 52.037 -0.020 0.000 0.636 347 A CB -1.182 17.810 19.000 -0.013 0.000 0.815 347 A HN 0.539 nan 8.150 nan 0.000 0.449 348 D N -0.487 119.902 120.400 -0.018 0.000 2.312 348 D HA 0.007 4.646 4.640 -0.003 0.000 0.211 348 D C 0.250 176.545 176.300 -0.009 0.000 0.964 348 D CA 0.506 54.489 54.000 -0.028 0.000 0.877 348 D CB -0.027 40.826 40.800 0.089 0.000 0.924 348 D HN 0.275 nan 8.370 nan 0.000 0.515 349 I N 1.802 122.277 120.570 -0.159 0.000 2.282 349 I HA 0.079 4.248 4.170 -0.003 0.000 0.290 349 I C 1.308 177.297 176.117 -0.213 0.000 1.090 349 I CA -0.200 60.904 61.300 -0.328 0.000 1.231 349 I CB 1.103 38.554 38.000 -0.916 0.000 1.434 349 I HN -0.256 nan 8.210 nan 0.000 0.487 350 K N 3.852 124.194 120.400 -0.096 0.000 2.166 350 K HA 0.167 4.485 4.320 -0.003 0.000 0.201 350 K C 0.178 176.739 176.600 -0.064 0.000 1.052 350 K CA 0.607 56.857 56.287 -0.061 0.000 0.969 350 K CB 0.566 33.058 32.500 -0.014 0.000 0.761 350 K HN 0.329 nan 8.250 nan 0.000 0.459 351 L N 0.862 122.033 121.223 -0.086 0.000 2.541 351 L HA 0.256 4.594 4.340 -0.003 0.000 0.266 351 L C -1.337 175.444 176.870 -0.148 0.000 0.966 351 L CA -0.509 54.284 54.840 -0.078 0.000 0.871 351 L CB 1.915 43.951 42.059 -0.038 0.000 1.232 351 L HN -0.291 nan 8.230 nan 0.000 0.408 352 V N 5.944 125.786 119.914 -0.120 0.000 2.488 352 V HA 0.237 4.355 4.120 -0.003 0.000 0.277 352 V C 0.807 176.832 176.094 -0.115 0.000 1.046 352 V CA -0.107 62.109 62.300 -0.140 0.000 0.986 352 V CB 1.098 32.887 31.823 -0.057 0.000 0.989 352 V HN 0.787 nan 8.190 nan 0.000 0.475 353 K N 3.470 123.760 120.400 -0.183 0.000 2.308 353 K HA 0.366 4.684 4.320 -0.003 0.000 0.197 353 K C 0.114 176.756 176.600 0.071 0.000 1.049 353 K CA 0.362 56.589 56.287 -0.101 0.000 0.991 353 K CB 0.359 32.686 32.500 -0.289 0.000 0.836 353 K HN 0.630 nan 8.250 nan 0.000 0.500 354 M N 0.107 119.734 119.600 0.045 0.000 2.365 354 M HA 0.297 4.775 4.480 -0.003 0.000 0.287 354 M C -1.787 174.559 176.300 0.075 0.000 1.154 354 M CA -0.387 54.924 55.300 0.018 0.000 0.941 354 M CB 2.228 34.795 32.600 -0.054 0.000 1.704 354 M HN 0.022 nan 8.290 nan 0.000 0.479 355 S N 2.334 118.094 115.700 0.100 0.000 2.542 355 S HA 0.808 5.276 4.470 -0.003 0.000 0.293 355 S C -1.492 173.263 174.600 0.258 0.000 1.089 355 S CA -0.752 57.535 58.200 0.145 0.000 0.961 355 S CB 0.848 64.159 63.200 0.184 0.000 1.062 355 S HN 0.688 nan 8.310 nan 0.000 0.483 356 W N 1.921 123.190 121.300 -0.052 0.000 2.190 356 W HA 0.341 5.000 4.660 -0.003 0.000 0.330 356 W C 0.844 177.354 176.519 -0.014 0.000 1.299 356 W CA -0.849 56.463 57.345 -0.055 0.000 1.215 356 W CB -0.046 29.360 29.460 -0.090 0.000 1.147 356 W HN 0.581 nan 8.180 nan 0.000 0.563 357 Q N 1.364 121.256 119.800 0.152 0.000 2.299 357 Q HA 0.179 4.517 4.340 -0.003 0.000 0.246 357 Q C 0.216 176.281 176.000 0.108 0.000 0.935 357 Q CA -0.137 55.732 55.803 0.110 0.000 0.887 357 Q CB 0.740 29.476 28.738 -0.003 0.000 1.223 357 Q HN 0.320 nan 8.270 nan 0.000 0.439 358 T N 3.200 117.827 114.554 0.121 0.000 2.934 358 T HA 0.025 4.373 4.350 -0.003 0.000 0.306 358 T C 0.353 175.051 174.700 -0.004 0.000 1.042 358 T CA -0.123 62.015 62.100 0.063 0.000 1.145 358 T CB 0.314 69.218 68.868 0.059 0.000 0.982 358 T HN 0.102 nan 8.240 nan 0.000 0.544 359 K N 3.202 123.525 120.400 -0.129 0.000 2.295 359 K HA 0.201 4.519 4.320 -0.003 0.000 0.270 359 K C 0.524 176.944 176.600 -0.299 0.000 1.011 359 K CA -0.023 56.052 56.287 -0.354 0.000 0.953 359 K CB 0.630 32.674 32.500 -0.759 0.000 0.956 359 K HN 0.672 nan 8.250 nan 0.000 0.477 360 E N 1.749 121.782 120.200 -0.277 0.000 3.729 360 E HA 0.093 4.441 4.350 -0.003 0.000 0.195 360 E C 0.217 176.740 176.600 -0.128 0.000 1.005 360 E CA -0.045 56.253 56.400 -0.170 0.000 1.356 360 E CB 0.181 29.797 29.700 -0.139 0.000 1.138 360 E HN 0.523 nan 8.360 nan 0.000 0.450 361 Y N 0.223 120.444 120.300 -0.132 0.000 2.256 361 Y HA -0.265 4.283 4.550 -0.003 0.000 0.288 361 Y C 2.433 178.256 175.900 -0.129 0.000 1.155 361 Y CA 0.903 58.903 58.100 -0.167 0.000 1.203 361 Y CB -0.066 38.296 38.460 -0.164 0.000 0.980 361 Y HN 0.271 nan 8.280 nan 0.000 0.530 362 N N 0.316 119.050 118.700 0.055 0.000 2.289 362 N HA -0.148 4.590 4.740 -0.003 0.000 0.184 362 N C 1.275 176.780 175.510 -0.009 0.000 1.016 362 N CA 1.300 54.367 53.050 0.028 0.000 0.872 362 N CB -0.163 38.337 38.487 0.021 0.000 0.973 362 N HN 0.080 nan 8.380 nan 0.000 0.433 363 V N -0.554 119.319 119.914 -0.068 0.000 2.672 363 V HA -0.014 4.104 4.120 -0.003 0.000 0.242 363 V C 2.066 178.068 176.094 -0.154 0.000 1.059 363 V CA 1.111 63.343 62.300 -0.113 0.000 1.081 363 V CB 0.162 31.872 31.823 -0.189 0.000 0.752 363 V HN 0.391 nan 8.190 nan 0.000 0.472 364 V N -1.657 118.113 119.914 -0.239 0.000 3.235 364 V HA 0.228 4.346 4.120 -0.003 0.000 0.259 364 V C 1.031 177.148 176.094 0.040 0.000 1.133 364 V CA 0.443 62.602 62.300 -0.236 0.000 1.128 364 V CB -0.581 30.842 31.823 -0.666 0.000 0.757 364 V HN 0.368 nan 8.190 nan 0.000 0.469 365 R N 1.145 121.659 120.500 0.023 0.000 2.604 365 R HA 0.531 4.869 4.340 -0.003 0.000 0.287 365 R C -0.269 176.078 176.300 0.078 0.000 0.970 365 R CA -0.345 55.785 56.100 0.051 0.000 0.946 365 R CB 0.995 31.165 30.300 -0.218 0.000 1.127 365 R HN 0.221 nan 8.270 nan 0.000 0.473 366 N N 1.202 119.987 118.700 0.141 0.000 2.177 366 N HA 0.025 4.763 4.740 -0.003 0.000 0.218 366 N C -0.853 174.740 175.510 0.139 0.000 1.182 366 N CA -0.014 53.107 53.050 0.118 0.000 0.882 366 N CB 0.396 38.944 38.487 0.102 0.000 1.052 366 N HN 0.616 nan 8.380 nan 0.000 0.519 367 N N -0.872 117.962 118.700 0.223 0.000 2.525 367 N HA 0.278 5.016 4.740 -0.003 0.000 0.270 367 N C -0.405 175.283 175.510 0.297 0.000 1.321 367 N CA -0.486 52.691 53.050 0.211 0.000 0.797 367 N CB 1.609 40.190 38.487 0.156 0.000 1.529 367 N HN -0.373 nan 8.380 nan 0.000 0.491 368 V N 0.000 120.043 119.914 0.215 0.000 2.409 368 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 368 V CA 0.000 62.449 62.300 0.248 0.000 1.235 368 V CB 0.000 31.909 31.823 0.143 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556