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 1k88_1_B DATA FIRST_RESID 56 DATA SEQUENCE PTYQYNMNFE KLGKCIIINN KNFDKVTGMG VRNGTDKDAE ALFKCFRSLG DATA SEQUENCE FDVIVYNDCS CAKMQDLLKK ASEEDHTNAA CFACILLSHG EENVIYGKDG DATA SEQUENCE VTPIKDLTAH FRGARCKTLL EKPKLFFIQA ARGTXXXXXX XXXXXXXXDT DATA SEQUENCE DANPRYKIPV EADFLFAYST VPGYYSWRSP GRGSWFVQAL CSILEEHGKD DATA SEQUENCE LEIMQILTRV NDRVARHFES QSDDPHFHEK KQIPCVVSML TKELYFSQ 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 56 P HA 0.000 nan 4.420 nan 0.000 0.216 56 P C 0.000 177.316 177.300 0.027 0.000 1.155 56 P CA 0.000 63.148 63.100 0.079 0.000 0.800 56 P CB 0.000 31.728 31.700 0.047 0.000 0.726 57 T N -2.934 111.600 114.554 -0.033 0.000 3.129 57 T HA 0.216 4.566 4.350 -0.000 0.000 0.267 57 T C 0.384 174.855 174.700 -0.382 0.000 1.018 57 T CA 0.093 62.071 62.100 -0.205 0.000 0.903 57 T CB -0.288 68.411 68.868 -0.282 0.000 1.067 57 T HN 0.059 nan 8.240 nan 0.000 0.549 58 Y N 2.053 122.336 120.300 -0.028 0.000 2.612 58 Y HA 0.392 4.942 4.550 -0.000 0.000 0.250 58 Y C 0.720 176.584 175.900 -0.059 0.000 1.175 58 Y CA -1.028 57.046 58.100 -0.044 0.000 1.205 58 Y CB 0.580 39.030 38.460 -0.016 0.000 1.201 58 Y HN 0.466 nan 8.280 nan 0.000 0.532 59 Q N -1.758 118.069 119.800 0.044 0.000 2.379 59 Q HA 0.348 4.688 4.340 -0.000 0.000 0.278 59 Q C -1.491 174.510 176.000 0.002 0.000 1.068 59 Q CA -1.293 54.535 55.803 0.041 0.000 0.816 59 Q CB 1.314 30.167 28.738 0.193 0.000 1.387 59 Q HN 0.102 nan 8.270 nan 0.000 0.413 60 Y N 1.547 121.901 120.300 0.090 0.000 2.811 60 Y HA -0.072 4.478 4.550 -0.000 0.000 0.334 60 Y C 0.796 176.770 175.900 0.123 0.000 1.247 60 Y CA 0.537 58.690 58.100 0.088 0.000 1.526 60 Y CB 0.230 38.726 38.460 0.059 0.000 1.284 60 Y HN 0.718 nan 8.280 nan 0.000 0.586 61 N N 3.622 122.516 118.700 0.322 0.000 2.438 61 N HA -0.013 4.727 4.740 -0.000 0.000 0.267 61 N C -0.047 175.736 175.510 0.455 0.000 1.222 61 N CA 0.181 53.412 53.050 0.303 0.000 0.930 61 N CB 0.378 39.022 38.487 0.262 0.000 1.083 61 N HN 0.505 nan 8.380 nan 0.000 0.476 62 M N 1.690 121.494 119.600 0.340 0.000 2.404 62 M HA 0.122 4.601 4.480 -0.000 0.000 0.271 62 M C 0.318 176.854 176.300 0.393 0.000 1.128 62 M CA -0.019 55.493 55.300 0.353 0.000 0.982 62 M CB -0.987 31.739 32.600 0.210 0.000 1.445 62 M HN 0.540 nan 8.290 nan 0.000 0.495 63 N N 1.282 120.153 118.700 0.285 0.000 2.895 63 N HA 0.155 4.894 4.740 -0.000 0.000 0.277 63 N C -1.640 173.831 175.510 -0.065 0.000 1.185 63 N CA 0.282 53.377 53.050 0.075 0.000 1.106 63 N CB 0.037 38.493 38.487 -0.052 0.000 1.422 63 N HN -0.036 nan 8.380 nan 0.000 0.521 64 F N -0.275 119.688 119.950 0.022 0.000 2.620 64 F HA 0.329 4.856 4.527 -0.000 0.000 0.320 64 F C 1.720 177.526 175.800 0.010 0.000 1.069 64 F CA -0.925 57.087 58.000 0.020 0.000 0.953 64 F CB 1.043 40.060 39.000 0.028 0.000 1.322 64 F HN 0.127 nan 8.300 nan 0.000 0.479 65 E N 0.442 120.775 120.200 0.222 0.000 2.048 65 E HA -0.200 4.150 4.350 -0.000 0.000 0.202 65 E C -0.163 176.495 176.600 0.098 0.000 1.021 65 E CA 1.764 58.236 56.400 0.119 0.000 0.825 65 E CB 0.131 29.892 29.700 0.101 0.000 0.756 65 E HN 0.504 nan 8.360 nan 0.000 0.454 66 K N -0.822 119.640 120.400 0.104 0.000 2.395 66 K HA 0.293 4.613 4.320 -0.000 0.000 0.247 66 K C 0.691 177.280 176.600 -0.019 0.000 0.973 66 K CA -0.643 55.663 56.287 0.033 0.000 0.828 66 K CB 1.399 33.911 32.500 0.020 0.000 1.272 66 K HN -0.078 nan 8.250 nan 0.000 0.439 67 L N 0.263 121.412 121.223 -0.123 0.000 2.017 67 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 67 L C 0.668 177.369 176.870 -0.282 0.000 1.073 67 L CA 2.228 56.897 54.840 -0.284 0.000 0.745 67 L CB -0.116 41.595 42.059 -0.580 0.000 0.894 67 L HN 1.128 nan 8.230 nan 0.000 0.432 68 G N -0.968 107.738 108.800 -0.157 0.000 2.359 68 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.303 68 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.303 68 G C -1.520 173.524 174.900 0.240 0.000 1.293 68 G CA -0.642 44.499 45.100 0.069 0.000 0.964 68 G HN 0.010 nan 8.290 nan 0.000 0.531 69 K N -1.196 119.436 120.400 0.386 0.000 2.118 69 K HA 0.606 4.925 4.320 -0.000 0.000 0.267 69 K C -0.728 176.017 176.600 0.241 0.000 0.991 69 K CA -0.484 56.022 56.287 0.366 0.000 0.916 69 K CB 1.453 34.202 32.500 0.415 0.000 1.041 69 K HN 0.898 nan 8.250 nan 0.000 0.455 70 C N 6.896 126.249 119.300 0.089 0.000 2.344 70 C HA 0.491 4.951 4.460 -0.000 0.000 0.326 70 C C -0.744 174.132 174.990 -0.191 0.000 1.201 70 C CA -0.947 57.904 59.018 -0.279 0.000 1.410 70 C CB -0.601 26.863 27.740 -0.461 0.000 2.070 70 C HN 0.628 nan 8.230 nan 0.000 0.445 71 I N 7.156 127.602 120.570 -0.207 0.000 2.342 71 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 71 I C 0.216 176.287 176.117 -0.077 0.000 1.010 71 I CA -0.381 60.926 61.300 0.011 0.000 1.308 71 I CB 1.195 39.306 38.000 0.184 0.000 1.400 71 I HN 0.590 nan 8.210 nan 0.000 0.488 72 I N 7.347 127.918 120.570 0.002 0.000 2.382 72 I HA 0.382 4.552 4.170 -0.000 0.000 0.286 72 I C -0.094 176.082 176.117 0.098 0.000 1.002 72 I CA -0.480 60.800 61.300 -0.034 0.000 1.135 72 I CB 1.758 39.697 38.000 -0.101 0.000 1.288 72 I HN 0.312 nan 8.210 nan 0.000 0.448 73 I N 6.246 126.866 120.570 0.083 0.000 2.291 73 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 73 I C 0.229 176.379 176.117 0.055 0.000 1.050 73 I CA -0.109 61.253 61.300 0.104 0.000 1.245 73 I CB 0.614 38.662 38.000 0.080 0.000 1.405 73 I HN 0.609 nan 8.210 nan 0.000 0.478 74 N N 6.379 125.104 118.700 0.042 0.000 2.527 74 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 74 N C -0.834 174.663 175.510 -0.022 0.000 0.999 74 N CA -0.567 52.488 53.050 0.007 0.000 0.935 74 N CB 0.529 39.013 38.487 -0.005 0.000 1.132 74 N HN 0.486 nan 8.380 nan 0.000 0.511 75 N N 3.196 121.881 118.700 -0.024 0.000 2.527 75 N HA 0.067 4.806 4.740 -0.000 0.000 0.236 75 N C 0.446 175.874 175.510 -0.136 0.000 0.999 75 N CA -0.169 52.804 53.050 -0.130 0.000 0.935 75 N CB 1.800 40.247 38.487 -0.068 0.000 1.132 75 N HN 0.634 nan 8.380 nan 0.000 0.511 76 K N 1.664 121.947 120.400 -0.196 0.000 2.214 76 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 76 K C -0.224 176.328 176.600 -0.080 0.000 1.049 76 K CA 0.477 56.719 56.287 -0.076 0.000 0.978 76 K CB 0.412 32.883 32.500 -0.048 0.000 0.842 76 K HN 0.347 nan 8.250 nan 0.000 0.474 77 N N 0.311 118.828 118.700 -0.305 0.000 2.405 77 N HA 0.268 5.008 4.740 -0.000 0.000 0.299 77 N C -1.258 173.937 175.510 -0.526 0.000 1.075 77 N CA -0.236 52.694 53.050 -0.200 0.000 0.884 77 N CB 1.330 39.757 38.487 -0.101 0.000 1.194 77 N HN -0.084 nan 8.380 nan 0.000 0.491 78 F N -0.381 119.599 119.950 0.050 0.000 2.588 78 F HA 0.271 4.797 4.527 -0.000 0.000 0.314 78 F C 0.353 176.188 175.800 0.057 0.000 1.069 78 F CA -1.030 57.014 58.000 0.073 0.000 0.931 78 F CB 1.059 40.122 39.000 0.105 0.000 1.260 78 F HN 0.152 nan 8.300 nan 0.000 0.465 79 D N 1.271 121.806 120.400 0.225 0.000 2.443 79 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 79 D C 1.092 177.481 176.300 0.148 0.000 1.136 79 D CA 0.070 54.157 54.000 0.143 0.000 0.879 79 D CB 1.028 41.899 40.800 0.119 0.000 1.195 79 D HN 0.681 nan 8.370 nan 0.000 0.443 80 K N 0.344 120.803 120.400 0.098 0.000 2.362 80 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 80 K C 1.255 177.893 176.600 0.063 0.000 1.046 80 K CA 0.715 57.046 56.287 0.073 0.000 0.952 80 K CB -0.163 32.366 32.500 0.049 0.000 0.753 80 K HN 0.199 nan 8.250 nan 0.000 0.466 81 V N 2.057 122.014 119.914 0.072 0.000 2.594 81 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 81 V C 2.566 178.706 176.094 0.077 0.000 1.069 81 V CA 2.081 64.419 62.300 0.064 0.000 1.082 81 V CB -1.303 30.558 31.823 0.063 0.000 0.680 81 V HN 0.683 nan 8.190 nan 0.000 0.469 82 T N -2.467 112.155 114.554 0.114 0.000 3.067 82 T HA 0.249 4.599 4.350 -0.000 0.000 0.261 82 T C 1.753 176.494 174.700 0.067 0.000 1.110 82 T CA 1.096 63.288 62.100 0.154 0.000 1.113 82 T CB 0.277 69.310 68.868 0.275 0.000 0.917 82 T HN 1.086 nan 8.240 nan 0.000 0.499 83 G N 1.211 110.017 108.800 0.011 0.000 2.179 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 83 G C 0.069 174.870 174.900 -0.165 0.000 0.977 83 G CA 0.351 45.419 45.100 -0.054 0.000 0.641 83 G HN 0.483 nan 8.290 nan 0.000 0.533 84 M N 0.805 120.261 119.600 -0.239 0.000 2.342 84 M HA 0.627 5.107 4.480 -0.000 0.000 0.332 84 M C 1.072 177.256 176.300 -0.195 0.000 1.166 84 M CA -0.447 54.556 55.300 -0.495 0.000 1.086 84 M CB 0.695 32.716 32.600 -0.965 0.000 1.541 84 M HN 0.305 nan 8.290 nan 0.000 0.462 85 G N 0.775 109.485 108.800 -0.149 0.000 2.705 85 G HA2 0.607 4.567 3.960 -0.000 0.000 0.299 85 G HA3 0.607 4.567 3.960 -0.000 0.000 0.299 85 G C -0.864 174.173 174.900 0.228 0.000 1.315 85 G CA -0.688 44.443 45.100 0.052 0.000 1.045 85 G HN 0.516 nan 8.290 nan 0.000 0.517 86 V N 0.315 120.332 119.914 0.171 0.000 2.655 86 V HA 0.150 4.270 4.120 -0.000 0.000 0.300 86 V C 0.604 176.777 176.094 0.132 0.000 1.044 86 V CA 0.217 62.621 62.300 0.173 0.000 1.095 86 V CB 0.835 32.714 31.823 0.093 0.000 0.952 86 V HN 0.560 nan 8.190 nan 0.000 0.485 87 R N 3.600 124.167 120.500 0.112 0.000 2.755 87 R HA 0.261 4.601 4.340 -0.000 0.000 0.268 87 R C -0.354 175.952 176.300 0.009 0.000 1.295 87 R CA -0.459 55.647 56.100 0.011 0.000 1.379 87 R CB 0.008 30.265 30.300 -0.071 0.000 1.170 87 R HN 0.649 nan 8.270 nan 0.000 0.584 88 N N 0.789 119.497 118.700 0.013 0.000 2.483 88 N HA 0.059 4.799 4.740 -0.000 0.000 0.264 88 N C 1.226 176.738 175.510 0.003 0.000 1.197 88 N CA 1.031 54.090 53.050 0.015 0.000 0.927 88 N CB 1.575 40.077 38.487 0.024 0.000 1.065 88 N HN 0.799 nan 8.380 nan 0.000 0.461 89 G N 0.950 109.755 108.800 0.009 0.000 2.238 89 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 89 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 89 G C 1.080 175.977 174.900 -0.005 0.000 0.996 89 G CA 0.510 45.613 45.100 0.004 0.000 0.632 89 G HN 0.565 nan 8.290 nan 0.000 0.503 90 T N 0.349 114.897 114.554 -0.010 0.000 2.788 90 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 90 T C 1.956 176.654 174.700 -0.002 0.000 1.044 90 T CA 2.264 64.356 62.100 -0.012 0.000 1.139 90 T CB -0.317 68.541 68.868 -0.017 0.000 0.867 90 T HN 0.313 nan 8.240 nan 0.000 0.454 91 D N 0.555 120.958 120.400 0.004 0.000 2.144 91 D HA -0.036 4.604 4.640 -0.000 0.000 0.199 91 D C 2.177 178.490 176.300 0.021 0.000 0.984 91 D CA 0.875 54.883 54.000 0.013 0.000 0.834 91 D CB -0.197 40.611 40.800 0.014 0.000 0.955 91 D HN 0.211 nan 8.370 nan 0.000 0.465 92 K N 0.961 121.371 120.400 0.016 0.000 2.097 92 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 92 K C 1.238 177.840 176.600 0.003 0.000 1.050 92 K CA 1.006 57.302 56.287 0.015 0.000 0.938 92 K CB -0.297 32.214 32.500 0.018 0.000 0.718 92 K HN 0.022 nan 8.250 nan 0.000 0.442 93 D N -0.020 120.379 120.400 -0.003 0.000 2.097 93 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 93 D C 1.727 178.014 176.300 -0.022 0.000 0.984 93 D CA 1.512 55.500 54.000 -0.019 0.000 0.826 93 D CB -0.266 40.523 40.800 -0.019 0.000 0.973 93 D HN 0.235 nan 8.370 nan 0.000 0.460 94 A N 1.487 124.308 122.820 0.002 0.000 1.865 94 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 94 A C 2.124 179.775 177.584 0.111 0.000 1.191 94 A CA 1.560 53.616 52.037 0.032 0.000 0.623 94 A CB -0.536 18.485 19.000 0.035 0.000 0.826 94 A HN 0.076 nan 8.150 nan 0.000 0.444 95 E N -0.248 120.021 120.200 0.115 0.000 2.070 95 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 95 E C 2.369 178.893 176.600 -0.127 0.000 1.004 95 E CA 1.416 57.898 56.400 0.136 0.000 0.805 95 E CB -0.413 29.331 29.700 0.073 0.000 0.744 95 E HN 0.541 nan 8.360 nan 0.000 0.451 96 A N 1.019 123.776 122.820 -0.105 0.000 1.873 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 96 A C 2.441 179.924 177.584 -0.167 0.000 1.186 96 A CA 1.175 53.120 52.037 -0.155 0.000 0.616 96 A CB -0.777 18.166 19.000 -0.094 0.000 0.823 96 A HN 0.211 nan 8.150 nan 0.000 0.442 97 L N -1.089 120.071 121.223 -0.105 0.000 1.989 97 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 97 L C 2.661 179.514 176.870 -0.029 0.000 1.071 97 L CA 2.122 56.911 54.840 -0.084 0.000 0.749 97 L CB -0.903 41.045 42.059 -0.186 0.000 0.890 97 L HN 0.650 nan 8.230 nan 0.000 0.431 98 F N 0.895 120.788 119.950 -0.096 0.000 2.134 98 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 98 F C 2.312 178.103 175.800 -0.016 0.000 1.097 98 F CA 1.315 59.270 58.000 -0.075 0.000 1.264 98 F CB -0.685 38.262 39.000 -0.088 0.000 1.001 98 F HN -0.148 nan 8.300 nan 0.000 0.479 99 K N 0.127 119.897 120.400 -1.049 0.000 2.026 99 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 99 K C 2.469 178.895 176.600 -0.290 0.000 1.048 99 K CA 1.599 57.402 56.287 -0.806 0.000 0.929 99 K CB -1.035 31.020 32.500 -0.742 0.000 0.713 99 K HN 0.519 nan 8.250 nan 0.000 0.439 100 C N 0.574 119.753 119.300 -0.202 0.000 2.413 100 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 100 C C 2.394 177.305 174.990 -0.132 0.000 1.228 100 C CA 0.806 59.741 59.018 -0.138 0.000 1.731 100 C CB -1.051 26.624 27.740 -0.109 0.000 2.042 100 C HN 0.383 nan 8.230 nan 0.000 0.468 101 F N 0.855 120.669 119.950 -0.227 0.000 2.293 101 F HA 0.057 4.584 4.527 -0.000 0.000 0.300 101 F C 2.642 178.443 175.800 0.001 0.000 1.086 101 F CA 1.347 59.225 58.000 -0.203 0.000 1.375 101 F CB -0.699 38.038 39.000 -0.438 0.000 1.045 101 F HN 0.250 nan 8.300 nan 0.000 0.516 102 R N -0.103 120.488 120.500 0.152 0.000 2.066 102 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 102 R C 2.581 178.915 176.300 0.056 0.000 1.131 102 R CA 1.576 57.760 56.100 0.138 0.000 0.955 102 R CB -0.732 29.657 30.300 0.149 0.000 0.851 102 R HN 0.291 nan 8.270 nan 0.000 0.432 103 S N 0.734 116.427 115.700 -0.011 0.000 2.359 103 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 103 S C 2.134 176.702 174.600 -0.052 0.000 1.035 103 S CA 1.138 59.312 58.200 -0.044 0.000 1.018 103 S CB -0.270 62.881 63.200 -0.083 0.000 0.876 103 S HN 0.397 nan 8.310 nan 0.000 0.448 104 L N 0.435 121.605 121.223 -0.088 0.000 2.261 104 L HA 0.022 4.362 4.340 -0.000 0.000 0.216 104 L C 1.909 178.718 176.870 -0.102 0.000 1.114 104 L CA 0.967 55.731 54.840 -0.126 0.000 0.777 104 L CB -0.562 41.331 42.059 -0.277 0.000 0.910 104 L HN 0.714 nan 8.230 nan 0.000 0.440 105 G N -1.911 106.867 108.800 -0.037 0.000 2.159 105 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.170 105 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.170 105 G C 0.023 174.857 174.900 -0.109 0.000 1.007 105 G CA -0.699 44.354 45.100 -0.078 0.000 0.672 105 G HN 0.082 nan 8.290 nan 0.000 0.507 106 F N 1.505 121.422 119.950 -0.055 0.000 2.380 106 F HA 0.454 4.981 4.527 -0.000 0.000 0.325 106 F C 0.590 176.400 175.800 0.017 0.000 1.136 106 F CA -0.334 57.658 58.000 -0.014 0.000 1.171 106 F CB 0.806 39.818 39.000 0.020 0.000 1.230 106 F HN -0.074 nan 8.300 nan 0.000 0.554 107 D N 2.332 122.870 120.400 0.231 0.000 2.456 107 D HA 0.228 4.868 4.640 -0.000 0.000 0.219 107 D C -0.570 175.814 176.300 0.139 0.000 1.126 107 D CA 0.053 54.137 54.000 0.140 0.000 0.890 107 D CB 1.167 42.028 40.800 0.102 0.000 1.025 107 D HN 0.037 nan 8.370 nan 0.000 0.511 108 V N 3.437 123.415 119.914 0.108 0.000 2.546 108 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 108 V C 0.500 176.568 176.094 -0.044 0.000 1.050 108 V CA -0.557 61.767 62.300 0.040 0.000 0.981 108 V CB 1.504 33.375 31.823 0.080 0.000 0.990 108 V HN 0.314 nan 8.190 nan 0.000 0.474 109 I N 4.622 125.147 120.570 -0.075 0.000 2.498 109 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 109 I C -0.457 175.505 176.117 -0.258 0.000 1.032 109 I CA -0.684 60.502 61.300 -0.190 0.000 1.073 109 I CB 1.775 39.699 38.000 -0.127 0.000 1.251 109 I HN 0.268 nan 8.210 nan 0.000 0.426 110 V N 6.774 126.453 119.914 -0.392 0.000 2.444 110 V HA 0.432 4.551 4.120 -0.000 0.000 0.294 110 V C -0.839 175.025 176.094 -0.383 0.000 1.022 110 V CA -0.673 61.453 62.300 -0.291 0.000 0.850 110 V CB 1.432 33.110 31.823 -0.242 0.000 0.992 110 V HN 0.464 nan 8.190 nan 0.000 0.426 111 Y N 2.954 123.219 120.300 -0.059 0.000 2.420 111 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 111 Y C 0.334 176.203 175.900 -0.052 0.000 1.094 111 Y CA -0.687 57.386 58.100 -0.046 0.000 1.126 111 Y CB 1.691 40.138 38.460 -0.021 0.000 1.217 111 Y HN 0.657 nan 8.280 nan 0.000 0.462 112 N N 0.818 119.575 118.700 0.094 0.000 2.262 112 N HA 0.295 5.035 4.740 -0.000 0.000 0.295 112 N C -1.826 173.673 175.510 -0.017 0.000 1.161 112 N CA -0.933 52.126 53.050 0.015 0.000 0.767 112 N CB 1.179 39.651 38.487 -0.025 0.000 1.499 112 N HN 0.471 nan 8.380 nan 0.000 0.476 113 D N -0.084 120.265 120.400 -0.085 0.000 2.755 113 D HA -0.173 4.467 4.640 -0.000 0.000 0.227 113 D C -0.652 175.588 176.300 -0.100 0.000 1.211 113 D CA 0.571 54.476 54.000 -0.159 0.000 0.663 113 D CB -1.116 39.593 40.800 -0.152 0.000 0.983 113 D HN 0.411 nan 8.370 nan 0.000 0.407 114 C N 0.942 120.204 119.300 -0.063 0.000 2.539 114 C HA 0.496 4.956 4.460 -0.000 0.000 0.392 114 C C 1.568 176.545 174.990 -0.022 0.000 1.269 114 C CA -0.627 58.375 59.018 -0.026 0.000 2.250 114 C CB 0.989 28.720 27.740 -0.015 0.000 2.584 114 C HN 0.572 nan 8.230 nan 0.000 0.589 115 S N 1.118 116.814 115.700 -0.007 0.000 2.655 115 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 115 S C 0.920 175.535 174.600 0.025 0.000 1.240 115 S CA -0.499 57.709 58.200 0.014 0.000 0.986 115 S CB 0.185 63.392 63.200 0.011 0.000 0.985 115 S HN 0.806 nan 8.310 nan 0.000 0.562 116 C N 0.506 119.828 119.300 0.037 0.000 2.453 116 C HA 0.078 4.538 4.460 -0.000 0.000 0.277 116 C C 3.259 178.263 174.990 0.023 0.000 1.262 116 C CA 1.076 60.116 59.018 0.037 0.000 1.718 116 C CB -2.013 25.746 27.740 0.031 0.000 2.031 116 C HN 0.990 nan 8.230 nan 0.000 0.480 117 A N 0.284 123.113 122.820 0.015 0.000 1.940 117 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 117 A C 2.215 179.794 177.584 -0.009 0.000 1.176 117 A CA 1.936 53.977 52.037 0.007 0.000 0.631 117 A CB -0.523 18.480 19.000 0.005 0.000 0.814 117 A HN 0.525 nan 8.150 nan 0.000 0.446 118 K N -0.285 120.106 120.400 -0.014 0.000 2.009 118 K HA -0.107 4.212 4.320 -0.000 0.000 0.210 118 K C 2.028 178.582 176.600 -0.076 0.000 1.049 118 K CA 2.070 58.332 56.287 -0.041 0.000 0.929 118 K CB -0.500 31.981 32.500 -0.032 0.000 0.714 118 K HN 0.597 nan 8.250 nan 0.000 0.440 119 M N 0.670 120.243 119.600 -0.045 0.000 2.117 119 M HA -0.200 4.279 4.480 -0.000 0.000 0.262 119 M C 2.240 178.525 176.300 -0.025 0.000 1.065 119 M CA 1.521 56.795 55.300 -0.042 0.000 1.114 119 M CB -0.232 32.382 32.600 0.023 0.000 1.361 119 M HN 0.076 nan 8.290 nan 0.000 0.408 120 Q N 0.268 120.072 119.800 0.007 0.000 2.020 120 Q HA -0.227 4.112 4.340 -0.000 0.000 0.202 120 Q C 1.687 177.627 176.000 -0.099 0.000 0.982 120 Q CA 2.068 57.888 55.803 0.028 0.000 0.838 120 Q CB -0.716 28.066 28.738 0.073 0.000 0.899 120 Q HN 0.580 nan 8.270 nan 0.000 0.423 121 D N 0.145 120.495 120.400 -0.084 0.000 2.144 121 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 121 D C 1.892 178.102 176.300 -0.150 0.000 0.984 121 D CA 0.448 54.382 54.000 -0.110 0.000 0.834 121 D CB -0.071 40.691 40.800 -0.064 0.000 0.955 121 D HN 0.056 nan 8.370 nan 0.000 0.465 122 L N 0.292 121.422 121.223 -0.155 0.000 1.971 122 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 122 L C 2.284 179.076 176.870 -0.131 0.000 1.072 122 L CA 1.723 56.446 54.840 -0.196 0.000 0.758 122 L CB -0.856 41.007 42.059 -0.327 0.000 0.889 122 L HN 0.237 nan 8.230 nan 0.000 0.433 123 L N -1.060 120.095 121.223 -0.114 0.000 2.072 123 L HA -0.207 4.133 4.340 -0.000 0.000 0.205 123 L C 2.597 179.222 176.870 -0.408 0.000 1.079 123 L CA 1.268 56.088 54.840 -0.033 0.000 0.752 123 L CB -0.593 41.578 42.059 0.187 0.000 0.906 123 L HN 0.320 nan 8.230 nan 0.000 0.436 124 K N 0.687 120.645 120.400 -0.737 0.000 2.001 124 K HA -0.271 4.048 4.320 -0.000 0.000 0.214 124 K C 2.217 178.607 176.600 -0.351 0.000 1.050 124 K CA 1.756 57.592 56.287 -0.752 0.000 0.934 124 K CB 0.053 32.228 32.500 -0.541 0.000 0.718 124 K HN -0.058 nan 8.250 nan 0.000 0.443 125 K N 0.340 120.610 120.400 -0.216 0.000 2.059 125 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 125 K C 1.891 178.448 176.600 -0.073 0.000 1.050 125 K CA 1.775 57.998 56.287 -0.107 0.000 0.927 125 K CB -0.567 31.898 32.500 -0.058 0.000 0.714 125 K HN 0.348 nan 8.250 nan 0.000 0.447 126 A N 0.320 123.114 122.820 -0.043 0.000 1.908 126 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 126 A C 2.052 179.661 177.584 0.042 0.000 1.181 126 A CA 2.365 54.455 52.037 0.089 0.000 0.627 126 A CB -0.959 18.194 19.000 0.254 0.000 0.818 126 A HN 0.449 nan 8.150 nan 0.000 0.445 127 S N -0.541 114.940 115.700 -0.365 0.000 2.603 127 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 127 S C 0.970 175.465 174.600 -0.174 0.000 0.972 127 S CA 1.103 58.970 58.200 -0.555 0.000 0.935 127 S CB -0.285 62.324 63.200 -0.984 0.000 0.769 127 S HN 0.691 nan 8.310 nan 0.000 0.536 128 E N 0.348 120.501 120.200 -0.079 0.000 2.526 128 E HA 0.202 4.552 4.350 -0.000 0.000 0.208 128 E C 0.159 176.765 176.600 0.009 0.000 0.997 128 E CA -0.200 56.182 56.400 -0.029 0.000 0.961 128 E CB 0.407 30.077 29.700 -0.050 0.000 1.030 128 E HN 0.660 nan 8.360 nan 0.000 0.483 129 E N 1.302 121.519 120.200 0.029 0.000 2.376 129 E HA 0.041 4.391 4.350 -0.000 0.000 0.254 129 E C -0.289 176.273 176.600 -0.063 0.000 1.213 129 E CA -0.213 56.148 56.400 -0.065 0.000 0.945 129 E CB 0.498 30.081 29.700 -0.195 0.000 1.057 129 E HN -0.106 nan 8.360 nan 0.000 0.479 130 D N 0.505 120.828 120.400 -0.127 0.000 2.456 130 D HA 0.046 4.686 4.640 -0.000 0.000 0.219 130 D C -0.209 176.022 176.300 -0.115 0.000 1.126 130 D CA -0.083 53.887 54.000 -0.050 0.000 0.890 130 D CB 0.126 40.916 40.800 -0.017 0.000 1.025 130 D HN 0.439 nan 8.370 nan 0.000 0.511 131 H N 2.446 121.539 119.070 0.037 0.000 2.536 131 H HA 0.035 4.591 4.556 -0.000 0.000 0.276 131 H C 1.188 176.546 175.328 0.050 0.000 1.019 131 H CA 0.129 56.199 56.048 0.037 0.000 1.159 131 H CB 0.376 30.150 29.762 0.021 0.000 1.373 131 H HN 0.362 nan 8.280 nan 0.000 0.584 132 T N 1.898 116.544 114.554 0.154 0.000 2.737 132 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 132 T C 1.774 176.637 174.700 0.273 0.000 1.040 132 T CA 1.633 63.844 62.100 0.186 0.000 1.142 132 T CB -0.146 68.801 68.868 0.133 0.000 0.861 132 T HN 0.616 nan 8.240 nan 0.000 0.456 133 N N 1.153 119.979 118.700 0.209 0.000 2.295 133 N HA 0.346 5.086 4.740 -0.000 0.000 0.221 133 N C -0.338 175.321 175.510 0.247 0.000 1.129 133 N CA -0.216 52.999 53.050 0.275 0.000 0.836 133 N CB 0.085 38.660 38.487 0.148 0.000 1.040 133 N HN 0.318 nan 8.380 nan 0.000 0.494 134 A N -0.695 122.175 122.820 0.085 0.000 2.350 134 A HA 0.807 5.127 4.320 -0.000 0.000 0.324 134 A C 0.876 178.024 177.584 -0.727 0.000 1.118 134 A CA -0.330 51.624 52.037 -0.137 0.000 0.783 134 A CB 1.416 20.430 19.000 0.024 0.000 1.236 134 A HN 0.186 nan 8.150 nan 0.000 0.457 135 A N 0.657 123.073 122.820 -0.672 0.000 1.874 135 A HA 0.293 4.613 4.320 -0.000 0.000 0.214 135 A C 1.251 178.559 177.584 -0.460 0.000 1.189 135 A CA 1.806 53.342 52.037 -0.835 0.000 0.615 135 A CB -1.021 17.797 19.000 -0.303 0.000 0.830 135 A HN 2.032 nan 8.150 nan 0.000 0.443 136 C N -5.468 113.697 119.300 -0.226 0.000 3.311 136 C HA 0.850 5.310 4.460 -0.000 0.000 0.366 136 C C -1.035 174.010 174.990 0.092 0.000 1.694 136 C CA -1.271 57.689 59.018 -0.098 0.000 1.244 136 C CB 0.783 28.503 27.740 -0.033 0.000 2.038 136 C HN 0.709 nan 8.230 nan 0.000 0.436 137 F N 0.988 120.881 119.950 -0.096 0.000 2.574 137 F HA 0.767 5.294 4.527 0.000 0.000 0.313 137 F C -0.425 175.253 175.800 -0.204 0.000 1.130 137 F CA -0.129 57.799 58.000 -0.120 0.000 0.936 137 F CB 1.502 40.290 39.000 -0.354 0.000 1.219 137 F HN 1.241 nan 8.300 nan 0.000 0.445 138 A N 4.203 126.308 122.820 -1.192 0.000 2.386 138 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 138 A C -1.632 175.100 177.584 -1.422 0.000 1.068 138 A CA -0.618 50.754 52.037 -1.109 0.000 0.743 138 A CB 1.296 19.890 19.000 -0.676 0.000 1.258 138 A HN 1.154 nan 8.150 nan 0.000 0.429 139 C N 2.963 121.620 119.300 -1.072 0.000 2.608 139 C HA 0.801 5.261 4.460 -0.000 0.000 0.325 139 C C -1.328 173.508 174.990 -0.257 0.000 1.147 139 C CA -0.552 58.100 59.018 -0.610 0.000 1.359 139 C CB -0.387 27.124 27.740 -0.382 0.000 1.912 139 C HN 0.708 nan 8.230 nan 0.000 0.466 140 I N 6.271 126.733 120.570 -0.180 0.000 2.418 140 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 140 I C -0.659 175.465 176.117 0.011 0.000 1.008 140 I CA -0.392 60.868 61.300 -0.068 0.000 1.104 140 I CB 1.563 39.404 38.000 -0.265 0.000 1.264 140 I HN 0.444 nan 8.210 nan 0.000 0.438 141 L N 7.265 128.538 121.223 0.084 0.000 2.298 141 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 141 L C -0.804 176.104 176.870 0.063 0.000 1.013 141 L CA -0.556 54.336 54.840 0.086 0.000 0.824 141 L CB 1.104 43.237 42.059 0.124 0.000 1.221 141 L HN 0.436 nan 8.230 nan 0.000 0.418 142 L N 3.343 124.595 121.223 0.049 0.000 2.324 142 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 142 L C 0.007 176.905 176.870 0.047 0.000 1.012 142 L CA 0.037 54.897 54.840 0.033 0.000 0.859 142 L CB 1.364 43.431 42.059 0.013 0.000 1.224 142 L HN 0.684 nan 8.230 nan 0.000 0.429 143 S N 0.551 116.278 115.700 0.044 0.000 2.755 143 S HA 0.465 4.935 4.470 -0.000 0.000 0.286 143 S C -1.255 173.328 174.600 -0.029 0.000 1.207 143 S CA -0.690 57.567 58.200 0.096 0.000 0.892 143 S CB 1.199 64.548 63.200 0.249 0.000 1.240 143 S HN 0.582 nan 8.310 nan 0.000 0.525 144 H N 0.073 119.155 119.070 0.019 0.000 2.505 144 H HA 0.632 5.188 4.556 -0.000 0.000 0.351 144 H C 0.461 175.847 175.328 0.096 0.000 1.151 144 H CA 0.482 56.418 56.048 -0.188 0.000 1.339 144 H CB 1.090 30.385 29.762 -0.779 0.000 1.483 144 H HN 0.835 nan 8.280 nan 0.000 0.558 145 G N 0.930 109.867 108.800 0.229 0.000 2.696 145 G HA2 0.472 4.432 3.960 -0.000 0.000 0.295 145 G HA3 0.472 4.432 3.960 -0.000 0.000 0.295 145 G C -1.151 173.896 174.900 0.246 0.000 1.398 145 G CA -0.612 44.656 45.100 0.281 0.000 0.920 145 G HN 0.515 nan 8.290 nan 0.000 0.492 146 E N 0.169 120.512 120.200 0.239 0.000 2.367 146 E HA 0.261 4.611 4.350 -0.000 0.000 0.273 146 E C -0.511 176.164 176.600 0.125 0.000 0.903 146 E CA -0.854 55.643 56.400 0.162 0.000 0.764 146 E CB 2.250 32.040 29.700 0.151 0.000 1.252 146 E HN 0.780 nan 8.360 nan 0.000 0.446 147 E N 2.321 122.568 120.200 0.079 0.000 3.379 147 E HA -0.307 4.043 4.350 -0.000 0.000 0.257 147 E C -0.406 176.208 176.600 0.023 0.000 0.882 147 E CA 0.884 57.302 56.400 0.031 0.000 0.962 147 E CB -0.598 29.101 29.700 -0.003 0.000 0.900 147 E HN 0.707 nan 8.360 nan 0.000 0.560 148 N N -0.195 118.511 118.700 0.010 0.000 2.863 148 N HA -0.201 4.539 4.740 -0.000 0.000 0.245 148 N C -0.971 174.567 175.510 0.046 0.000 1.001 148 N CA 0.795 53.847 53.050 0.005 0.000 0.901 148 N CB -0.613 37.858 38.487 -0.027 0.000 1.124 148 N HN 0.332 nan 8.380 nan 0.000 0.582 149 V N 0.547 120.514 119.914 0.088 0.000 3.078 149 V HA 0.743 4.863 4.120 -0.000 0.000 0.311 149 V C -0.483 175.688 176.094 0.128 0.000 1.138 149 V CA -0.968 61.372 62.300 0.066 0.000 1.007 149 V CB 2.051 33.861 31.823 -0.022 0.000 1.045 149 V HN 0.159 nan 8.190 nan 0.000 0.432 150 I N -0.122 120.511 120.570 0.104 0.000 2.785 150 I HA 0.640 4.810 4.170 -0.000 0.000 0.302 150 I C -1.174 175.040 176.117 0.163 0.000 1.069 150 I CA -1.199 60.212 61.300 0.186 0.000 1.045 150 I CB 1.223 39.326 38.000 0.173 0.000 1.236 150 I HN 0.415 nan 8.210 nan 0.000 0.429 151 Y N 2.065 122.465 120.300 0.167 0.000 2.310 151 Y HA 0.727 5.277 4.550 0.000 0.000 0.326 151 Y C 1.014 177.106 175.900 0.321 0.000 1.151 151 Y CA 0.148 58.391 58.100 0.238 0.000 1.195 151 Y CB 1.642 40.248 38.460 0.245 0.000 1.210 151 Y HN 0.881 nan 8.280 nan 0.000 0.483 152 G N 1.697 110.722 108.800 0.374 0.000 2.568 152 G HA2 0.271 4.231 3.960 -0.000 0.000 0.293 152 G HA3 0.271 4.231 3.960 -0.000 0.000 0.293 152 G C 0.307 175.397 174.900 0.317 0.000 1.347 152 G CA -0.782 44.461 45.100 0.239 0.000 1.039 152 G HN 0.710 nan 8.290 nan 0.000 0.523 153 K N -1.242 119.208 120.400 0.083 0.000 2.305 153 K HA 0.010 4.330 4.320 -0.000 0.000 0.199 153 K C 0.923 177.645 176.600 0.203 0.000 1.047 153 K CA 1.524 57.834 56.287 0.038 0.000 0.976 153 K CB 0.132 32.532 32.500 -0.167 0.000 0.765 153 K HN 0.403 nan 8.250 nan 0.000 0.474 154 D N 0.224 120.714 120.400 0.149 0.000 2.360 154 D HA 0.144 4.784 4.640 -0.000 0.000 0.210 154 D C 0.914 177.293 176.300 0.132 0.000 1.047 154 D CA 0.429 54.505 54.000 0.125 0.000 0.854 154 D CB 0.754 41.595 40.800 0.069 0.000 0.936 154 D HN 0.337 nan 8.370 nan 0.000 0.514 155 G N -1.099 107.796 108.800 0.158 0.000 2.539 155 G HA2 0.400 4.360 3.960 -0.000 0.000 0.138 155 G HA3 0.400 4.360 3.960 -0.000 0.000 0.138 155 G C -1.842 173.008 174.900 -0.083 0.000 1.148 155 G CA -0.034 45.103 45.100 0.061 0.000 1.057 155 G HN 0.130 nan 8.290 nan 0.000 0.511 156 V N 1.100 120.913 119.914 -0.168 0.000 2.777 156 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 156 V C -0.608 175.412 176.094 -0.123 0.000 1.112 156 V CA 0.172 62.302 62.300 -0.284 0.000 0.917 156 V CB 2.043 33.557 31.823 -0.514 0.000 1.018 156 V HN 1.370 nan 8.190 nan 0.000 0.426 157 T N 4.241 118.755 114.554 -0.067 0.000 2.893 157 T HA 0.672 5.022 4.350 -0.000 0.000 0.291 157 T C -3.124 171.574 174.700 -0.003 0.000 1.028 157 T CA -2.224 59.865 62.100 -0.018 0.000 0.995 157 T CB 2.249 71.130 68.868 0.022 0.000 1.051 157 T HN 0.468 nan 8.240 nan 0.000 0.470 158 P HA 0.337 nan 4.420 nan 0.000 0.282 158 P C 0.959 178.273 177.300 0.024 0.000 1.262 158 P CA -0.503 62.599 63.100 0.003 0.000 0.773 158 P CB 0.784 32.473 31.700 -0.019 0.000 0.879 159 I N 2.580 123.180 120.570 0.051 0.000 2.300 159 I HA -0.308 3.862 4.170 -0.000 0.000 0.252 159 I C 2.445 178.576 176.117 0.023 0.000 1.119 159 I CA 1.733 63.081 61.300 0.081 0.000 1.384 159 I CB -0.476 37.610 38.000 0.143 0.000 1.062 159 I HN 0.456 nan 8.210 nan 0.000 0.426 160 K N 0.753 121.128 120.400 -0.041 0.000 2.147 160 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 160 K C 1.460 177.997 176.600 -0.105 0.000 1.049 160 K CA 1.639 57.860 56.287 -0.111 0.000 0.936 160 K CB 0.051 32.467 32.500 -0.140 0.000 0.722 160 K HN 0.276 nan 8.250 nan 0.000 0.446 161 D N 0.736 121.093 120.400 -0.072 0.000 2.162 161 D HA -0.103 4.536 4.640 -0.000 0.000 0.203 161 D C 1.908 178.167 176.300 -0.069 0.000 0.967 161 D CA 0.759 54.691 54.000 -0.115 0.000 0.840 161 D CB -0.082 40.680 40.800 -0.063 0.000 0.972 161 D HN 0.200 nan 8.370 nan 0.000 0.482 162 L N 0.781 122.053 121.223 0.082 0.000 2.083 162 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 162 L C 2.475 179.554 176.870 0.349 0.000 1.083 162 L CA 1.657 56.648 54.840 0.252 0.000 0.752 162 L CB -0.597 41.585 42.059 0.204 0.000 0.899 162 L HN 0.186 nan 8.230 nan 0.000 0.433 163 T N -3.987 110.648 114.554 0.134 0.000 3.044 163 T HA 0.134 4.483 4.350 -0.000 0.000 0.255 163 T C 1.954 176.794 174.700 0.232 0.000 1.073 163 T CA 0.484 62.647 62.100 0.104 0.000 1.125 163 T CB -0.087 68.599 68.868 -0.304 0.000 0.908 163 T HN 0.224 nan 8.240 nan 0.000 0.480 164 A N 2.227 125.040 122.820 -0.012 0.000 1.948 164 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 164 A C 2.205 179.785 177.584 -0.006 0.000 1.177 164 A CA 1.764 53.749 52.037 -0.086 0.000 0.636 164 A CB -1.260 17.615 19.000 -0.209 0.000 0.815 164 A HN 0.697 nan 8.150 nan 0.000 0.449 165 H N -1.438 117.647 119.070 0.025 0.000 2.400 165 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 165 H C 1.330 176.518 175.328 -0.234 0.000 1.118 165 H CA 1.902 57.844 56.048 -0.175 0.000 1.256 165 H CB -0.445 29.080 29.762 -0.394 0.000 1.365 165 H HN 0.663 nan 8.280 nan 0.000 0.502 166 F N 1.384 121.513 119.950 0.298 0.000 2.773 166 F HA 0.071 4.598 4.527 0.000 0.000 0.304 166 F C 1.318 177.341 175.800 0.372 0.000 1.129 166 F CA -0.317 57.838 58.000 0.259 0.000 1.378 166 F CB -0.042 39.127 39.000 0.281 0.000 1.095 166 F HN 0.022 nan 8.300 nan 0.000 0.565 167 R N 0.028 120.814 120.500 0.478 0.000 2.590 167 R HA 0.338 4.678 4.340 -0.000 0.000 0.274 167 R C 1.537 177.985 176.300 0.246 0.000 1.061 167 R CA 0.263 56.617 56.100 0.424 0.000 1.081 167 R CB 0.149 30.560 30.300 0.185 0.000 0.984 167 R HN 0.181 nan 8.270 nan 0.000 0.448 168 G N 2.595 111.534 108.800 0.233 0.000 2.703 168 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.222 168 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.222 168 G C 1.507 176.464 174.900 0.095 0.000 1.183 168 G CA 1.542 46.726 45.100 0.139 0.000 0.775 168 G HN 0.870 nan 8.290 nan 0.000 0.615 169 A N 1.275 124.144 122.820 0.082 0.000 1.909 169 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 169 A C 2.226 179.835 177.584 0.041 0.000 1.223 169 A CA 2.391 54.459 52.037 0.051 0.000 0.658 169 A CB -0.438 18.584 19.000 0.036 0.000 0.831 169 A HN 0.624 nan 8.150 nan 0.000 0.462 170 R N -2.131 118.394 120.500 0.042 0.000 2.586 170 R HA 0.415 4.754 4.340 -0.000 0.000 0.306 170 R C -0.151 176.153 176.300 0.007 0.000 1.079 170 R CA 0.466 56.577 56.100 0.019 0.000 1.083 170 R CB -0.596 29.707 30.300 0.004 0.000 1.306 170 R HN 0.396 nan 8.270 nan 0.000 0.567 171 C N 1.919 121.238 119.300 0.032 0.000 2.808 171 C HA 0.203 4.663 4.460 -0.000 0.000 0.236 171 C C 0.877 175.899 174.990 0.053 0.000 1.021 171 C CA -0.702 58.332 59.018 0.026 0.000 0.966 171 C CB 0.277 28.018 27.740 0.001 0.000 1.763 171 C HN 0.376 nan 8.230 nan 0.000 0.687 172 K N 0.326 120.760 120.400 0.056 0.000 2.218 172 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 172 K C 1.577 178.222 176.600 0.074 0.000 1.046 172 K CA 1.935 58.260 56.287 0.063 0.000 0.933 172 K CB -0.770 31.764 32.500 0.057 0.000 0.728 172 K HN 0.782 nan 8.250 nan 0.000 0.454 173 T N 0.993 115.599 114.554 0.087 0.000 3.051 173 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 173 T C 1.537 176.296 174.700 0.098 0.000 1.127 173 T CA 0.605 62.775 62.100 0.117 0.000 1.107 173 T CB 0.039 69.010 68.868 0.172 0.000 0.898 173 T HN 0.123 nan 8.240 nan 0.000 0.517 174 L N 0.543 121.787 121.223 0.035 0.000 3.066 174 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 174 L C -0.056 176.807 176.870 -0.012 0.000 1.232 174 L CA -0.255 54.565 54.840 -0.033 0.000 1.031 174 L CB 0.225 42.194 42.059 -0.149 0.000 1.379 174 L HN 0.182 nan 8.230 nan 0.000 0.563 175 L N 0.605 121.853 121.223 0.042 0.000 2.439 175 L HA 0.041 4.381 4.340 -0.000 0.000 0.269 175 L C 0.928 177.846 176.870 0.080 0.000 1.179 175 L CA 0.362 55.240 54.840 0.063 0.000 0.828 175 L CB 0.346 42.453 42.059 0.080 0.000 1.106 175 L HN 0.293 nan 8.230 nan 0.000 0.467 176 E N 0.384 120.644 120.200 0.100 0.000 2.883 176 E HA -0.246 4.104 4.350 -0.000 0.000 0.271 176 E C -0.629 176.080 176.600 0.181 0.000 1.049 176 E CA 0.808 57.305 56.400 0.162 0.000 0.817 176 E CB -0.853 28.941 29.700 0.156 0.000 1.407 176 E HN 0.487 nan 8.360 nan 0.000 0.434 177 K N 0.565 120.982 120.400 0.028 0.000 2.324 177 K HA 0.350 4.670 4.320 -0.000 0.000 0.253 177 K C -2.602 173.807 176.600 -0.317 0.000 0.932 177 K CA -2.156 54.047 56.287 -0.141 0.000 0.799 177 K CB 2.052 34.465 32.500 -0.145 0.000 1.154 177 K HN -0.170 nan 8.250 nan 0.000 0.425 178 P HA 0.044 nan 4.420 nan 0.000 0.271 178 P C -1.273 175.820 177.300 -0.345 0.000 1.220 178 P CA -0.101 62.667 63.100 -0.554 0.000 0.768 178 P CB 0.564 31.795 31.700 -0.783 0.000 0.848 179 K N 3.253 123.430 120.400 -0.371 0.000 2.464 179 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 179 K C -0.770 175.568 176.600 -0.437 0.000 1.000 179 K CA -0.795 55.246 56.287 -0.410 0.000 0.951 179 K CB 0.809 32.940 32.500 -0.614 0.000 1.183 179 K HN 0.291 nan 8.250 nan 0.000 0.445 180 L N 3.950 124.831 121.223 -0.571 0.000 2.275 180 L HA 0.449 4.788 4.340 -0.000 0.000 0.288 180 L C -0.718 175.497 176.870 -1.092 0.000 1.046 180 L CA -0.117 54.337 54.840 -0.644 0.000 0.805 180 L CB 0.039 41.934 42.059 -0.273 0.000 1.193 180 L HN 0.414 nan 8.230 nan 0.000 0.426 181 F N 3.924 123.410 119.950 -0.773 0.000 2.460 181 F HA 0.488 5.015 4.527 -0.000 0.000 0.341 181 F C -0.430 175.015 175.800 -0.591 0.000 1.130 181 F CA -0.434 57.181 58.000 -0.642 0.000 0.962 181 F CB 1.007 39.472 39.000 -0.892 0.000 1.171 181 F HN 0.171 nan 8.300 nan 0.000 0.436 182 F N 4.728 124.674 119.950 -0.007 0.000 2.361 182 F HA 0.546 5.073 4.527 -0.000 0.000 0.364 182 F C -0.406 175.475 175.800 0.136 0.000 1.117 182 F CA -0.892 57.182 58.000 0.122 0.000 1.071 182 F CB 0.782 39.819 39.000 0.060 0.000 1.188 182 F HN 0.138 nan 8.300 nan 0.000 0.464 183 I N 2.894 123.625 120.570 0.268 0.000 2.354 183 I HA 0.321 4.490 4.170 -0.000 0.000 0.292 183 I C -0.243 175.878 176.117 0.007 0.000 0.989 183 I CA -0.564 60.787 61.300 0.086 0.000 1.188 183 I CB 1.684 39.630 38.000 -0.089 0.000 1.342 183 I HN 0.414 nan 8.210 nan 0.000 0.457 184 Q N 6.073 125.897 119.800 0.041 0.000 2.788 184 Q HA 0.739 5.079 4.340 -0.000 0.000 0.261 184 Q C -1.089 174.872 176.000 -0.065 0.000 1.029 184 Q CA -0.394 55.434 55.803 0.042 0.000 0.848 184 Q CB 0.967 29.817 28.738 0.187 0.000 1.185 184 Q HN 0.763 nan 8.270 nan 0.000 0.482 185 A N 1.333 124.035 122.820 -0.197 0.000 2.452 185 A HA 1.069 5.389 4.320 -0.000 0.000 0.285 185 A C -0.830 176.696 177.584 -0.096 0.000 1.209 185 A CA -0.238 51.725 52.037 -0.122 0.000 0.940 185 A CB 1.106 20.015 19.000 -0.153 0.000 1.440 185 A HN 1.192 nan 8.150 nan 0.000 0.480 186 A N -0.563 122.250 122.820 -0.012 0.000 2.581 186 A HA 0.510 4.830 4.320 -0.000 0.000 0.309 186 A C -0.322 177.277 177.584 0.026 0.000 1.022 186 A CA -0.515 51.520 52.037 -0.004 0.000 0.833 186 A CB 0.217 19.175 19.000 -0.069 0.000 1.208 186 A HN 0.976 nan 8.150 nan 0.000 0.388 187 R N 0.316 120.833 120.500 0.027 0.000 2.905 187 R HA 0.471 4.811 4.340 -0.000 0.000 0.273 187 R C 0.803 177.062 176.300 -0.069 0.000 1.033 187 R CA 1.683 57.782 56.100 -0.002 0.000 1.182 187 R CB 0.577 30.888 30.300 0.018 0.000 1.097 187 R HN 1.662 nan 8.270 nan 0.000 0.504 188 G N -0.527 108.181 108.800 -0.154 0.000 2.494 188 G HA2 0.175 4.135 3.960 -0.000 0.000 0.308 188 G HA3 0.175 4.135 3.960 -0.000 0.000 0.308 188 G C -0.708 174.045 174.900 -0.245 0.000 1.263 188 G CA -0.276 44.702 45.100 -0.204 0.000 0.840 188 G HN 0.772 nan 8.290 nan 0.000 0.479 205 T N -1.098 113.457 114.554 0.002 0.000 4.339 205 T HA 0.050 4.400 4.350 -0.000 0.000 0.431 205 T C 0.436 175.132 174.700 -0.007 0.000 1.117 205 T CA 0.515 62.618 62.100 0.004 0.000 1.020 205 T CB 0.262 69.125 68.868 -0.009 0.000 1.522 205 T HN -0.017 nan 8.240 nan 0.000 0.494 206 D N -1.062 119.320 120.400 -0.030 0.000 2.607 206 D HA 0.647 5.287 4.640 -0.000 0.000 0.253 206 D C -0.406 175.841 176.300 -0.089 0.000 1.171 206 D CA -0.267 53.690 54.000 -0.072 0.000 1.084 206 D CB 1.387 42.099 40.800 -0.146 0.000 1.203 206 D HN 0.681 nan 8.370 nan 0.000 0.629 207 A N -0.216 122.527 122.820 -0.129 0.000 2.309 207 A HA 0.470 4.790 4.320 -0.000 0.000 0.317 207 A C 0.353 177.860 177.584 -0.128 0.000 1.134 207 A CA -0.364 51.608 52.037 -0.110 0.000 0.866 207 A CB 1.023 19.962 19.000 -0.101 0.000 1.329 207 A HN 0.457 nan 8.150 nan 0.000 0.477 208 N N -0.733 117.911 118.700 -0.093 0.000 2.545 208 N HA 0.140 4.880 4.740 -0.000 0.000 0.190 208 N C -2.152 173.313 175.510 -0.074 0.000 1.043 208 N CA 0.352 53.352 53.050 -0.085 0.000 0.879 208 N CB -1.397 37.059 38.487 -0.053 0.000 1.210 208 N HN 0.328 nan 8.380 nan 0.000 0.437 209 P HA -0.004 nan 4.420 nan 0.000 0.225 209 P C 0.036 177.349 177.300 0.021 0.000 1.054 209 P CA 0.259 63.367 63.100 0.014 0.000 1.244 209 P CB -0.413 31.282 31.700 -0.007 0.000 1.310 210 R N 1.438 121.910 120.500 -0.047 0.000 2.476 210 R HA -0.189 4.151 4.340 -0.000 0.000 0.214 210 R C 0.835 177.003 176.300 -0.219 0.000 1.196 210 R CA 0.557 56.549 56.100 -0.181 0.000 1.172 210 R CB -0.757 29.404 30.300 -0.231 0.000 0.796 210 R HN 0.468 nan 8.270 nan 0.000 0.491 211 Y N 1.261 121.444 120.300 -0.195 0.000 2.298 211 Y HA -0.201 4.348 4.550 -0.001 0.000 0.287 211 Y C 1.622 177.399 175.900 -0.205 0.000 1.164 211 Y CA 1.289 59.282 58.100 -0.178 0.000 1.229 211 Y CB 0.001 38.382 38.460 -0.132 0.000 0.977 211 Y HN -0.120 nan 8.280 nan 0.000 0.538 212 K N 1.167 121.482 120.400 -0.141 0.000 3.001 212 K HA 0.372 4.692 4.320 -0.000 0.000 0.257 212 K C -1.468 174.930 176.600 -0.336 0.000 1.290 212 K CA 0.177 56.355 56.287 -0.182 0.000 1.252 212 K CB -1.026 31.392 32.500 -0.137 0.000 1.656 212 K HN 0.207 nan 8.250 nan 0.000 0.351 213 I N 1.499 121.799 120.570 -0.450 0.000 2.728 213 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 213 I C -2.585 173.170 176.117 -0.604 0.000 1.623 213 I CA -1.461 59.405 61.300 -0.723 0.000 1.048 213 I CB 2.638 39.927 38.000 -1.185 0.000 1.474 213 I HN 0.116 nan 8.210 nan 0.000 0.439 214 P HA 0.073 nan 4.420 nan 0.000 0.259 214 P C -0.072 176.877 177.300 -0.584 0.000 1.635 214 P CA 0.018 62.763 63.100 -0.592 0.000 1.199 214 P CB 0.137 31.431 31.700 -0.677 0.000 1.850 215 V N 4.195 123.847 119.914 -0.436 0.000 2.450 215 V HA -0.049 4.071 4.120 -0.000 0.000 0.264 215 V C 0.931 176.936 176.094 -0.148 0.000 0.996 215 V CA 1.140 63.279 62.300 -0.269 0.000 1.138 215 V CB -1.282 30.378 31.823 -0.272 0.000 1.051 215 V HN 0.560 nan 8.190 nan 0.000 0.470 216 E N 3.077 123.268 120.200 -0.015 0.000 2.412 216 E HA 0.676 5.026 4.350 -0.000 0.000 0.279 216 E C -0.456 176.337 176.600 0.321 0.000 0.984 216 E CA -0.783 55.707 56.400 0.149 0.000 0.788 216 E CB 2.238 32.062 29.700 0.206 0.000 1.277 216 E HN 0.603 nan 8.360 nan 0.000 0.455 217 A N 2.107 125.080 122.820 0.256 0.000 2.483 217 A HA 0.160 4.480 4.320 -0.000 0.000 0.238 217 A C -0.001 177.752 177.584 0.280 0.000 1.070 217 A CA 0.969 53.150 52.037 0.239 0.000 0.770 217 A CB -0.002 19.101 19.000 0.171 0.000 1.008 217 A HN 0.831 nan 8.150 nan 0.000 0.497 218 D N -1.320 119.225 120.400 0.242 0.000 2.907 218 D HA -0.162 4.478 4.640 -0.000 0.000 0.226 218 D C -0.733 175.565 176.300 -0.003 0.000 1.141 218 D CA 1.366 55.455 54.000 0.147 0.000 0.779 218 D CB -1.744 39.103 40.800 0.079 0.000 1.095 218 D HN 0.387 nan 8.370 nan 0.000 0.430 219 F N 0.109 120.165 119.950 0.178 0.000 2.522 219 F HA 0.681 5.207 4.527 -0.000 0.000 0.324 219 F C 0.272 176.213 175.800 0.235 0.000 1.077 219 F CA -0.886 57.260 58.000 0.243 0.000 0.944 219 F CB 1.852 41.067 39.000 0.359 0.000 1.175 219 F HN -0.066 nan 8.300 nan 0.000 0.468 220 L N 3.859 125.299 121.223 0.361 0.000 2.516 220 L HA 0.565 4.904 4.340 -0.000 0.000 0.267 220 L C -2.013 174.919 176.870 0.102 0.000 0.957 220 L CA -0.180 54.806 54.840 0.244 0.000 0.860 220 L CB 1.144 43.236 42.059 0.054 0.000 1.265 220 L HN 0.491 nan 8.230 nan 0.000 0.403 221 F N 3.888 123.899 119.950 0.102 0.000 2.495 221 F HA 0.769 5.296 4.527 -0.000 0.000 0.327 221 F C 0.369 176.203 175.800 0.056 0.000 1.103 221 F CA -0.681 57.376 58.000 0.095 0.000 0.949 221 F CB 2.287 41.362 39.000 0.125 0.000 1.142 221 F HN 0.527 nan 8.300 nan 0.000 0.457 222 A N 3.811 126.731 122.820 0.166 0.000 2.431 222 A HA 0.438 4.758 4.320 -0.000 0.000 0.318 222 A C -1.841 175.871 177.584 0.214 0.000 1.330 222 A CA -0.433 51.733 52.037 0.216 0.000 0.804 222 A CB -0.120 19.072 19.000 0.321 0.000 1.135 222 A HN 0.705 nan 8.150 nan 0.000 0.483 223 Y N 2.150 122.465 120.300 0.025 0.000 2.326 223 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 223 Y C 1.318 177.054 175.900 -0.274 0.000 1.023 223 Y CA 0.711 58.785 58.100 -0.042 0.000 1.143 223 Y CB 1.798 40.271 38.460 0.022 0.000 1.183 223 Y HN 0.619 nan 8.280 nan 0.000 0.485 224 S N 2.341 117.769 115.700 -0.452 0.000 2.297 224 S HA 0.014 4.483 4.470 -0.000 0.000 0.200 224 S C 1.067 175.593 174.600 -0.123 0.000 1.011 224 S CA 1.620 59.512 58.200 -0.513 0.000 0.938 224 S CB -0.257 62.586 63.200 -0.595 0.000 0.924 224 S HN 1.015 nan 8.310 nan 0.000 0.504 225 T N -0.335 114.153 114.554 -0.110 0.000 7.990 225 T HA -0.149 4.201 4.350 -0.000 0.000 0.305 225 T C -0.057 174.645 174.700 0.003 0.000 2.080 225 T CA 0.896 63.010 62.100 0.024 0.000 3.423 225 T CB -1.640 67.329 68.868 0.169 0.000 1.630 225 T HN 0.378 nan 8.240 nan 0.000 0.911 226 V N 3.749 123.667 119.914 0.007 0.000 2.529 226 V HA 0.259 4.379 4.120 -0.000 0.000 0.292 226 V C -1.849 174.156 176.094 -0.148 0.000 1.028 226 V CA -0.856 61.474 62.300 0.051 0.000 1.074 226 V CB 0.474 32.429 31.823 0.219 0.000 0.958 226 V HN 0.183 nan 8.190 nan 0.000 0.481 227 P HA 0.247 nan 4.420 nan 0.000 0.277 227 P C 0.686 177.459 177.300 -0.880 0.000 1.240 227 P CA -0.201 62.472 63.100 -0.713 0.000 0.798 227 P CB 0.768 31.846 31.700 -1.037 0.000 0.979 228 G N 1.114 109.566 108.800 -0.579 0.000 3.374 228 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.252 228 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.252 228 G C 0.510 175.127 174.900 -0.471 0.000 1.326 228 G CA -0.020 44.772 45.100 -0.513 0.000 1.133 228 G HN 0.496 nan 8.290 nan 0.000 0.528 229 Y N -0.992 119.086 120.300 -0.370 0.000 1.876 229 Y HA -0.397 4.153 4.550 -0.000 0.000 0.137 229 Y C 1.489 177.244 175.900 -0.241 0.000 1.030 229 Y CA 1.900 59.806 58.100 -0.323 0.000 0.680 229 Y CB -0.773 37.451 38.460 -0.393 0.000 0.584 229 Y HN 0.312 nan 8.280 nan 0.000 0.664 230 Y N -0.892 119.410 120.300 0.004 0.000 2.534 230 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 230 Y C 0.029 175.923 175.900 -0.010 0.000 1.279 230 Y CA -1.037 57.065 58.100 0.003 0.000 1.436 230 Y CB 1.706 40.198 38.460 0.054 0.000 1.573 230 Y HN 0.104 nan 8.280 nan 0.000 0.567 231 S N -0.841 115.053 115.700 0.324 0.000 2.928 231 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 231 S C -0.967 173.681 174.600 0.080 0.000 0.673 231 S CA -0.870 57.432 58.200 0.171 0.000 0.701 231 S CB -0.966 62.302 63.200 0.112 0.000 0.900 231 S HN 0.625 nan 8.310 nan 0.000 0.587 232 W N 4.941 126.234 121.300 -0.012 0.000 2.562 232 W HA 0.515 5.175 4.660 -0.000 0.000 0.313 232 W C 1.308 177.830 176.519 0.004 0.000 1.087 232 W CA 1.543 58.873 57.345 -0.025 0.000 1.384 232 W CB -0.065 29.367 29.460 -0.047 0.000 1.237 232 W HN 0.979 nan 8.180 nan 0.000 0.466 233 R N -1.469 119.196 120.500 0.274 0.000 4.584 233 R HA 0.260 4.600 4.340 -0.000 0.000 0.251 233 R C -1.156 175.211 176.300 0.112 0.000 0.957 233 R CA -0.269 55.921 56.100 0.149 0.000 1.195 233 R CB 0.215 30.582 30.300 0.112 0.000 1.233 233 R HN 0.038 nan 8.270 nan 0.000 0.630 234 S N 2.408 118.154 115.700 0.077 0.000 3.392 234 S HA -0.041 4.429 4.470 -0.000 0.000 0.693 234 S C -1.850 172.777 174.600 0.045 0.000 0.620 234 S CA 0.203 58.435 58.200 0.053 0.000 1.452 234 S CB -0.388 62.840 63.200 0.047 0.000 0.988 234 S HN 0.768 nan 8.310 nan 0.000 0.932 235 P HA 0.369 nan 4.420 nan 0.000 0.255 235 P C 0.845 178.172 177.300 0.044 0.000 1.301 235 P CA 0.938 64.060 63.100 0.036 0.000 0.817 235 P CB -0.148 31.567 31.700 0.026 0.000 1.259 236 G N 0.294 109.131 108.800 0.061 0.000 2.730 236 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 236 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 236 G C 0.521 175.463 174.900 0.071 0.000 1.343 236 G CA -0.736 44.406 45.100 0.070 0.000 0.826 236 G HN 0.007 nan 8.290 nan 0.000 0.582 237 R N 0.695 121.244 120.500 0.083 0.000 2.066 237 R HA 0.364 4.704 4.340 -0.000 0.000 0.224 237 R C 1.609 177.955 176.300 0.076 0.000 1.122 237 R CA 2.153 58.310 56.100 0.095 0.000 0.974 237 R CB -0.765 29.613 30.300 0.130 0.000 0.871 237 R HN 2.489 nan 8.270 nan 0.000 0.435 238 G N 0.085 108.911 108.800 0.044 0.000 2.587 238 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 238 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 238 G C -0.537 174.365 174.900 0.003 0.000 1.236 238 G CA -0.152 44.964 45.100 0.026 0.000 0.820 238 G HN 0.287 nan 8.290 nan 0.000 0.645 239 S N 0.372 116.065 115.700 -0.013 0.000 2.562 239 S HA 0.326 4.796 4.470 -0.000 0.000 0.281 239 S C 1.449 176.108 174.600 0.099 0.000 1.333 239 S CA 0.786 58.967 58.200 -0.031 0.000 1.052 239 S CB 0.273 63.481 63.200 0.014 0.000 0.884 239 S HN 0.738 nan 8.310 nan 0.000 0.506 240 W N 3.806 125.078 121.300 -0.047 0.000 2.352 240 W HA -0.058 4.602 4.660 -0.000 0.000 0.322 240 W C 2.095 178.637 176.519 0.038 0.000 1.208 240 W CA 0.507 57.784 57.345 -0.115 0.000 1.286 240 W CB -1.745 27.547 29.460 -0.280 0.000 1.167 240 W HN 0.951 nan 8.180 nan 0.000 0.469 241 F N 1.216 121.317 119.950 0.251 0.000 2.045 241 F HA -0.324 4.203 4.527 -0.000 0.000 0.297 241 F C 2.180 178.060 175.800 0.133 0.000 1.114 241 F CA 2.488 60.598 58.000 0.183 0.000 1.207 241 F CB -1.098 37.995 39.000 0.156 0.000 0.964 241 F HN -0.280 nan 8.300 nan 0.000 0.486 242 V N 0.017 119.868 119.914 -0.105 0.000 2.287 242 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 242 V C 2.409 178.402 176.094 -0.168 0.000 1.053 242 V CA 2.312 64.458 62.300 -0.256 0.000 1.027 242 V CB -0.883 30.897 31.823 -0.072 0.000 0.646 242 V HN 0.359 nan 8.190 nan 0.000 0.447 243 Q N -0.418 119.363 119.800 -0.031 0.000 2.172 243 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 243 Q C 2.225 178.220 176.000 -0.009 0.000 0.964 243 Q CA 1.620 57.422 55.803 -0.003 0.000 0.855 243 Q CB -0.598 28.183 28.738 0.072 0.000 0.918 243 Q HN 0.650 nan 8.270 nan 0.000 0.444 244 A N 0.160 122.989 122.820 0.015 0.000 1.858 244 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 244 A C 1.951 179.510 177.584 -0.042 0.000 1.190 244 A CA 1.488 53.544 52.037 0.032 0.000 0.617 244 A CB -1.020 18.043 19.000 0.106 0.000 0.827 244 A HN 0.422 nan 8.150 nan 0.000 0.443 245 L N 0.182 121.306 121.223 -0.164 0.000 1.978 245 L HA -0.271 4.069 4.340 -0.000 0.000 0.218 245 L C 2.564 179.350 176.870 -0.140 0.000 1.075 245 L CA 2.562 57.281 54.840 -0.202 0.000 0.767 245 L CB -1.140 40.659 42.059 -0.433 0.000 0.890 245 L HN 0.505 nan 8.230 nan 0.000 0.434 246 C N -1.387 117.827 119.300 -0.144 0.000 2.413 246 C HA -0.178 4.282 4.460 -0.000 0.000 0.276 246 C C 3.187 178.122 174.990 -0.092 0.000 1.236 246 C CA 1.260 60.208 59.018 -0.117 0.000 1.735 246 C CB -1.140 26.537 27.740 -0.104 0.000 2.031 246 C HN 0.788 nan 8.230 nan 0.000 0.474 247 S N 0.665 116.329 115.700 -0.061 0.000 2.359 247 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 247 S C 1.762 176.341 174.600 -0.034 0.000 1.038 247 S CA 1.800 59.975 58.200 -0.042 0.000 1.051 247 S CB -0.297 62.896 63.200 -0.012 0.000 0.944 247 S HN 0.442 nan 8.310 nan 0.000 0.433 248 I N 1.256 121.826 120.570 -0.001 0.000 2.208 248 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 248 I C 2.341 178.479 176.117 0.034 0.000 1.097 248 I CA 1.019 62.351 61.300 0.054 0.000 1.363 248 I CB -1.445 36.606 38.000 0.084 0.000 1.051 248 I HN 0.342 nan 8.210 nan 0.000 0.413 249 L N 0.737 121.943 121.223 -0.029 0.000 2.265 249 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 249 L C 2.431 179.241 176.870 -0.099 0.000 1.117 249 L CA 1.642 56.435 54.840 -0.077 0.000 0.782 249 L CB -0.642 41.290 42.059 -0.211 0.000 0.914 249 L HN 0.195 nan 8.230 nan 0.000 0.441 250 E N -0.459 119.682 120.200 -0.098 0.000 2.057 250 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 250 E C 1.958 178.494 176.600 -0.106 0.000 0.969 250 E CA 0.931 57.268 56.400 -0.106 0.000 0.812 250 E CB -0.064 29.572 29.700 -0.107 0.000 0.777 250 E HN 0.588 nan 8.360 nan 0.000 0.455 251 E N 0.192 120.307 120.200 -0.142 0.000 2.110 251 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 251 E C 1.268 177.618 176.600 -0.418 0.000 0.988 251 E CA 0.973 57.201 56.400 -0.287 0.000 0.804 251 E CB -0.035 29.453 29.700 -0.352 0.000 0.745 251 E HN 0.324 nan 8.360 nan 0.000 0.458 252 H N -1.570 117.503 119.070 0.006 0.000 3.078 252 H HA 0.196 4.752 4.556 -0.000 0.000 0.263 252 H C 1.763 177.123 175.328 0.055 0.000 1.177 252 H CA 0.470 56.537 56.048 0.031 0.000 1.128 252 H CB 0.759 30.542 29.762 0.035 0.000 1.623 252 H HN 0.197 nan 8.280 nan 0.000 0.592 253 G N 1.489 110.360 108.800 0.118 0.000 2.507 253 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.221 253 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.221 253 G C 1.407 176.436 174.900 0.214 0.000 1.119 253 G CA 0.840 46.023 45.100 0.139 0.000 0.751 253 G HN 0.197 nan 8.290 nan 0.000 0.574 254 K N 0.494 120.990 120.400 0.161 0.000 2.372 254 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 254 K C 0.930 177.643 176.600 0.188 0.000 1.022 254 K CA 0.590 56.979 56.287 0.171 0.000 1.125 254 K CB 0.619 33.180 32.500 0.101 0.000 0.855 254 K HN 0.369 nan 8.250 nan 0.000 0.524 255 D N -0.547 119.987 120.400 0.223 0.000 2.753 255 D HA 0.063 4.702 4.640 -0.000 0.000 0.291 255 D C 0.605 177.094 176.300 0.315 0.000 1.075 255 D CA -0.034 54.103 54.000 0.228 0.000 0.946 255 D CB 0.231 41.157 40.800 0.211 0.000 1.376 255 D HN 0.015 nan 8.370 nan 0.000 0.482 256 L N 1.275 122.624 121.223 0.211 0.000 2.456 256 L HA 0.235 4.575 4.340 -0.000 0.000 0.257 256 L C 0.788 177.573 176.870 -0.143 0.000 1.162 256 L CA -0.487 54.408 54.840 0.091 0.000 0.808 256 L CB 0.963 43.015 42.059 -0.013 0.000 1.136 256 L HN -0.051 nan 8.230 nan 0.000 0.466 257 E N 0.877 120.831 120.200 -0.410 0.000 2.313 257 E HA 0.099 4.449 4.350 -0.000 0.000 0.272 257 E C 0.722 177.118 176.600 -0.341 0.000 1.038 257 E CA -0.536 55.399 56.400 -0.776 0.000 0.863 257 E CB 1.633 30.910 29.700 -0.705 0.000 1.060 257 E HN 0.471 nan 8.360 nan 0.000 0.402 258 I N 1.867 122.248 120.570 -0.315 0.000 2.185 258 I HA -0.323 3.846 4.170 -0.000 0.000 0.246 258 I C 2.048 178.158 176.117 -0.012 0.000 1.088 258 I CA 1.416 62.657 61.300 -0.098 0.000 1.347 258 I CB -0.695 37.285 38.000 -0.033 0.000 1.041 258 I HN 0.425 nan 8.210 nan 0.000 0.415 259 M N 0.186 119.763 119.600 -0.037 0.000 2.279 259 M HA -0.165 4.314 4.480 -0.000 0.000 0.264 259 M C 2.319 178.624 176.300 0.009 0.000 1.062 259 M CA 1.607 56.913 55.300 0.009 0.000 1.099 259 M CB -1.260 31.342 32.600 0.003 0.000 1.394 259 M HN 0.496 nan 8.290 nan 0.000 0.426 260 Q N -0.311 119.470 119.800 -0.031 0.000 2.020 260 Q HA -0.103 4.236 4.340 -0.000 0.000 0.198 260 Q C 2.107 178.111 176.000 0.006 0.000 0.974 260 Q CA 0.975 56.764 55.803 -0.024 0.000 0.829 260 Q CB 0.051 28.754 28.738 -0.058 0.000 0.894 260 Q HN 0.352 nan 8.270 nan 0.000 0.433 261 I N 1.192 121.772 120.570 0.017 0.000 2.068 261 I HA -0.328 3.842 4.170 -0.000 0.000 0.238 261 I C 2.411 178.591 176.117 0.105 0.000 1.046 261 I CA 1.725 63.065 61.300 0.068 0.000 1.306 261 I CB -1.338 36.722 38.000 0.101 0.000 1.023 261 I HN 0.285 nan 8.210 nan 0.000 0.399 262 L N -0.059 121.249 121.223 0.140 0.000 2.127 262 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 262 L C 2.502 179.468 176.870 0.161 0.000 1.089 262 L CA 1.405 56.361 54.840 0.194 0.000 0.757 262 L CB -1.016 41.179 42.059 0.226 0.000 0.899 262 L HN 0.287 nan 8.230 nan 0.000 0.434 263 T N -1.029 113.589 114.554 0.107 0.000 2.857 263 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 263 T C 2.080 176.832 174.700 0.087 0.000 1.048 263 T CA 1.011 63.163 62.100 0.088 0.000 1.139 263 T CB -0.078 68.822 68.868 0.054 0.000 0.874 263 T HN 0.190 nan 8.240 nan 0.000 0.455 264 R N 0.421 120.967 120.500 0.077 0.000 2.092 264 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 264 R C 2.384 178.748 176.300 0.106 0.000 1.119 264 R CA 0.756 56.900 56.100 0.073 0.000 0.970 264 R CB -0.664 29.671 30.300 0.058 0.000 0.864 264 R HN 0.217 nan 8.270 nan 0.000 0.440 265 V N 1.342 121.340 119.914 0.139 0.000 2.237 265 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 265 V C 1.746 177.974 176.094 0.224 0.000 1.046 265 V CA 1.934 64.347 62.300 0.188 0.000 1.007 265 V CB -0.607 31.360 31.823 0.239 0.000 0.638 265 V HN 0.360 nan 8.190 nan 0.000 0.445 266 N N 0.446 119.275 118.700 0.216 0.000 2.036 266 N HA -0.260 4.480 4.740 -0.000 0.000 0.199 266 N C 1.683 177.285 175.510 0.152 0.000 1.036 266 N CA 2.226 55.387 53.050 0.184 0.000 0.870 266 N CB -0.725 37.841 38.487 0.132 0.000 1.055 266 N HN 0.641 nan 8.380 nan 0.000 0.436 267 D N 0.370 120.840 120.400 0.116 0.000 2.116 267 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 267 D C 2.072 178.432 176.300 0.099 0.000 0.998 267 D CA 1.179 55.232 54.000 0.089 0.000 0.836 267 D CB -0.082 40.755 40.800 0.062 0.000 0.951 267 D HN 0.214 nan 8.370 nan 0.000 0.449 268 R N -0.246 120.321 120.500 0.113 0.000 2.091 268 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 268 R C 2.411 178.826 176.300 0.191 0.000 1.136 268 R CA 1.785 57.951 56.100 0.109 0.000 0.959 268 R CB -0.349 30.019 30.300 0.114 0.000 0.856 268 R HN 0.318 nan 8.270 nan 0.000 0.437 269 V N -1.407 118.667 119.914 0.266 0.000 2.488 269 V HA 0.059 4.179 4.120 -0.000 0.000 0.246 269 V C 2.132 178.468 176.094 0.404 0.000 1.046 269 V CA 1.588 64.106 62.300 0.363 0.000 1.053 269 V CB -0.554 31.533 31.823 0.441 0.000 0.679 269 V HN 0.342 nan 8.190 nan 0.000 0.458 270 A N 0.676 123.657 122.820 0.267 0.000 1.972 270 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 270 A C 2.383 180.100 177.584 0.221 0.000 1.169 270 A CA 1.915 54.072 52.037 0.199 0.000 0.635 270 A CB -0.595 18.460 19.000 0.091 0.000 0.810 270 A HN 0.619 nan 8.150 nan 0.000 0.446 271 R N -1.873 118.702 120.500 0.125 0.000 2.148 271 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 271 R C 1.866 178.125 176.300 -0.069 0.000 1.088 271 R CA 1.110 57.219 56.100 0.016 0.000 0.985 271 R CB -0.391 29.871 30.300 -0.063 0.000 0.880 271 R HN 0.702 nan 8.270 nan 0.000 0.451 272 H N -0.827 118.135 119.070 -0.180 0.000 2.489 272 H HA -0.108 4.448 4.556 -0.000 0.000 0.295 272 H C 0.256 175.319 175.328 -0.441 0.000 1.082 272 H CA 1.223 56.909 56.048 -0.603 0.000 1.295 272 H CB 0.062 28.926 29.762 -1.496 0.000 1.380 272 H HN 0.050 nan 8.280 nan 0.000 0.548 273 F N 1.314 121.244 119.950 -0.033 0.000 2.949 273 F HA 0.112 4.639 4.527 -0.000 0.000 0.291 273 F C 0.163 175.962 175.800 -0.001 0.000 1.214 273 F CA -0.513 57.526 58.000 0.066 0.000 1.381 273 F CB -0.826 38.254 39.000 0.135 0.000 1.066 273 F HN -0.032 nan 8.300 nan 0.000 0.520 274 E N 0.340 120.536 120.200 -0.007 0.000 0.901 274 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 274 E C 0.995 177.624 176.600 0.049 0.000 0.657 274 E CA 0.725 57.079 56.400 -0.076 0.000 0.510 274 E CB -1.500 28.018 29.700 -0.303 0.000 1.022 274 E HN 0.668 nan 8.360 nan 0.000 0.245 275 S N 0.609 116.356 115.700 0.078 0.000 3.711 275 S HA -0.405 4.065 4.470 -0.000 0.000 0.625 275 S C 0.457 175.134 174.600 0.129 0.000 2.458 275 S CA 1.341 59.595 58.200 0.090 0.000 4.059 275 S CB -0.472 62.766 63.200 0.063 0.000 0.257 275 S HN 0.422 nan 8.310 nan 0.000 0.974 276 Q N 1.346 121.217 119.800 0.118 0.000 2.715 276 Q HA 0.658 4.998 4.340 -0.000 0.000 0.399 276 Q C -0.156 175.946 176.000 0.170 0.000 1.017 276 Q CA 0.460 56.345 55.803 0.137 0.000 1.077 276 Q CB 0.984 29.781 28.738 0.099 0.000 1.350 276 Q HN 0.685 nan 8.270 nan 0.000 0.421 277 S N 0.731 116.568 115.700 0.229 0.000 2.525 277 S HA -0.022 4.448 4.470 -0.000 0.000 0.285 277 S C 0.550 175.289 174.600 0.231 0.000 1.283 277 S CA -0.153 58.216 58.200 0.282 0.000 1.072 277 S CB 0.382 63.903 63.200 0.537 0.000 0.867 277 S HN 0.382 nan 8.310 nan 0.000 0.492 278 D N 2.513 122.993 120.400 0.134 0.000 2.363 278 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 278 D C 0.063 176.329 176.300 -0.057 0.000 0.994 278 D CA 0.322 54.346 54.000 0.040 0.000 0.890 278 D CB -0.031 40.776 40.800 0.010 0.000 0.906 278 D HN 0.567 nan 8.370 nan 0.000 0.530 279 D N 1.155 121.516 120.400 -0.066 0.000 2.458 279 D HA 0.008 4.648 4.640 -0.000 0.000 0.243 279 D C -1.746 174.330 176.300 -0.372 0.000 1.146 279 D CA -1.481 52.343 54.000 -0.294 0.000 0.877 279 D CB 1.724 42.214 40.800 -0.517 0.000 1.176 279 D HN -0.067 nan 8.370 nan 0.000 0.461 280 P HA -0.037 nan 4.420 nan 0.000 0.251 280 P C 0.304 177.362 177.300 -0.403 0.000 1.251 280 P CA 0.706 63.565 63.100 -0.403 0.000 0.763 280 P CB 0.151 31.605 31.700 -0.410 0.000 1.067 281 H N -2.949 115.924 119.070 -0.327 0.000 2.729 281 H HA 0.258 4.814 4.556 -0.000 0.000 0.263 281 H C 0.768 176.063 175.328 -0.055 0.000 0.961 281 H CA 0.537 56.402 56.048 -0.306 0.000 1.217 281 H CB 0.206 29.630 29.762 -0.562 0.000 1.447 281 H HN 0.193 nan 8.280 nan 0.000 0.496 282 F N -0.451 119.616 119.950 0.194 0.000 2.682 282 F HA 0.168 4.695 4.527 -0.000 0.000 0.308 282 F C 0.737 176.640 175.800 0.172 0.000 1.093 282 F CA -1.006 57.092 58.000 0.163 0.000 1.244 282 F CB -0.743 38.348 39.000 0.151 0.000 1.052 282 F HN 0.021 nan 8.300 nan 0.000 0.573 283 H N 1.882 121.042 119.070 0.150 0.000 2.955 283 H HA 0.457 5.013 4.556 -0.000 0.000 0.290 283 H C -0.030 175.356 175.328 0.096 0.000 1.047 283 H CA 0.623 56.734 56.048 0.104 0.000 1.484 283 H CB 0.297 30.073 29.762 0.023 0.000 1.501 283 H HN 0.322 nan 8.280 nan 0.000 0.521 284 E N 1.984 122.111 120.200 -0.122 0.000 2.388 284 E HA 0.134 4.483 4.350 -0.000 0.000 0.269 284 E C -0.847 175.741 176.600 -0.019 0.000 1.172 284 E CA -1.087 55.273 56.400 -0.066 0.000 0.887 284 E CB 0.855 30.551 29.700 -0.007 0.000 1.544 284 E HN 0.350 nan 8.360 nan 0.000 0.451 285 K N 2.108 122.535 120.400 0.046 0.000 2.237 285 K HA 0.155 4.475 4.320 -0.000 0.000 0.283 285 K C -0.327 176.381 176.600 0.179 0.000 1.080 285 K CA 0.033 56.374 56.287 0.090 0.000 0.965 285 K CB -0.151 32.419 32.500 0.118 0.000 1.098 285 K HN 0.189 nan 8.250 nan 0.000 0.434 286 K N 3.105 123.512 120.400 0.011 0.000 2.401 286 K HA 0.062 4.382 4.320 -0.000 0.000 0.278 286 K C 0.145 176.541 176.600 -0.340 0.000 1.018 286 K CA 0.344 56.442 56.287 -0.316 0.000 0.981 286 K CB 0.619 32.975 32.500 -0.239 0.000 0.933 286 K HN 0.538 nan 8.250 nan 0.000 0.477 287 Q N 2.087 121.496 119.800 -0.651 0.000 2.501 287 Q HA 0.583 4.923 4.340 -0.000 0.000 0.288 287 Q C -0.900 174.960 176.000 -0.234 0.000 1.051 287 Q CA -0.868 54.791 55.803 -0.240 0.000 0.788 287 Q CB 2.666 31.426 28.738 0.036 0.000 1.469 287 Q HN 0.559 nan 8.270 nan 0.000 0.416 288 I N 0.593 121.123 120.570 -0.067 0.000 2.841 288 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 288 I C -2.721 173.402 176.117 0.011 0.000 1.304 288 I CA -2.277 59.020 61.300 -0.005 0.000 1.019 288 I CB 2.865 40.852 38.000 -0.022 0.000 1.282 288 I HN 0.425 nan 8.210 nan 0.000 0.432 289 P HA 0.117 nan 4.420 nan 0.000 0.271 289 P C -1.446 175.856 177.300 0.004 0.000 1.233 289 P CA -0.345 62.707 63.100 -0.081 0.000 0.789 289 P CB 0.423 32.044 31.700 -0.131 0.000 0.951 290 C N 2.511 121.823 119.300 0.020 0.000 2.319 290 C HA 0.509 4.969 4.460 -0.000 0.000 0.323 290 C C -0.624 174.424 174.990 0.097 0.000 1.277 290 C CA -0.371 58.680 59.018 0.055 0.000 1.517 290 C CB -0.488 27.278 27.740 0.042 0.000 2.206 290 C HN 0.276 nan 8.230 nan 0.000 0.486 291 V N 7.098 127.069 119.914 0.096 0.000 2.370 291 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 291 V C -0.071 176.088 176.094 0.109 0.000 1.023 291 V CA -0.366 62.008 62.300 0.123 0.000 0.857 291 V CB 1.482 33.379 31.823 0.123 0.000 0.985 291 V HN 0.690 nan 8.190 nan 0.000 0.443 292 V N 4.303 124.306 119.914 0.148 0.000 2.357 292 V HA 0.528 4.648 4.120 -0.000 0.000 0.284 292 V C 0.062 176.265 176.094 0.181 0.000 1.018 292 V CA -0.026 62.354 62.300 0.134 0.000 0.841 292 V CB 1.857 33.743 31.823 0.104 0.000 0.991 292 V HN 0.875 nan 8.190 nan 0.000 0.437 293 S N 4.579 120.361 115.700 0.137 0.000 2.500 293 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 293 S C -0.011 174.678 174.600 0.149 0.000 1.092 293 S CA -0.548 57.744 58.200 0.153 0.000 1.030 293 S CB 1.488 64.759 63.200 0.118 0.000 1.031 293 S HN 0.646 nan 8.310 nan 0.000 0.483 294 M N 4.104 123.820 119.600 0.194 0.000 2.340 294 M HA 0.421 4.901 4.480 -0.000 0.000 0.345 294 M C -0.430 175.991 176.300 0.201 0.000 1.008 294 M CA 0.054 55.467 55.300 0.189 0.000 0.987 294 M CB 0.439 33.185 32.600 0.244 0.000 1.598 294 M HN 0.490 nan 8.290 nan 0.000 0.569 295 L N 0.592 121.936 121.223 0.203 0.000 2.506 295 L HA 0.066 4.406 4.340 -0.000 0.000 0.281 295 L C 1.206 178.189 176.870 0.189 0.000 1.228 295 L CA 0.586 55.581 54.840 0.257 0.000 0.850 295 L CB 0.200 42.421 42.059 0.269 0.000 1.110 295 L HN 0.416 nan 8.230 nan 0.000 0.496 296 T N -2.643 112.016 114.554 0.174 0.000 3.044 296 T HA 0.238 4.588 4.350 -0.000 0.000 0.260 296 T C 0.299 174.912 174.700 -0.146 0.000 1.019 296 T CA -0.356 61.757 62.100 0.022 0.000 0.921 296 T CB 0.389 69.279 68.868 0.037 0.000 1.053 296 T HN 0.448 nan 8.240 nan 0.000 0.533 297 K N 0.910 121.112 120.400 -0.330 0.000 2.499 297 K HA 0.510 4.830 4.320 -0.000 0.000 0.277 297 K C -1.109 175.394 176.600 -0.161 0.000 1.025 297 K CA -0.657 55.390 56.287 -0.401 0.000 0.900 297 K CB 1.395 33.374 32.500 -0.868 0.000 1.494 297 K HN 0.158 nan 8.250 nan 0.000 0.442 298 E N 0.647 120.824 120.200 -0.038 0.000 2.343 298 E HA 0.252 4.602 4.350 -0.000 0.000 0.269 298 E C -0.717 175.945 176.600 0.104 0.000 1.047 298 E CA -0.704 55.718 56.400 0.036 0.000 0.874 298 E CB 0.733 30.487 29.700 0.089 0.000 1.033 298 E HN 0.173 nan 8.360 nan 0.000 0.409 299 L N 4.137 125.330 121.223 -0.049 0.000 2.298 299 L HA 0.371 4.710 4.340 -0.000 0.000 0.284 299 L C -1.867 174.699 176.870 -0.507 0.000 1.013 299 L CA -0.457 54.312 54.840 -0.118 0.000 0.824 299 L CB 0.261 42.233 42.059 -0.145 0.000 1.221 299 L HN 0.412 nan 8.230 nan 0.000 0.418 300 Y N 4.545 124.722 120.300 -0.205 0.000 2.446 300 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 300 Y C 0.154 175.907 175.900 -0.244 0.000 0.984 300 Y CA -0.304 57.664 58.100 -0.220 0.000 1.058 300 Y CB 1.733 40.161 38.460 -0.053 0.000 1.220 300 Y HN 0.537 nan 8.280 nan 0.000 0.455 301 F N -0.709 119.345 119.950 0.173 0.000 2.714 301 F HA 0.062 4.589 4.527 -0.000 0.000 0.294 301 F C 1.280 177.113 175.800 0.055 0.000 1.120 301 F CA -0.206 57.835 58.000 0.068 0.000 1.398 301 F CB -0.216 38.798 39.000 0.023 0.000 1.120 301 F HN 0.337 nan 8.300 nan 0.000 0.589 302 S N 0.296 116.145 115.700 0.248 0.000 2.655 302 S HA 0.385 4.855 4.470 -0.000 0.000 0.265 302 S C 0.142 174.801 174.600 0.099 0.000 1.240 302 S CA -1.048 57.239 58.200 0.145 0.000 0.986 302 S CB 0.603 63.873 63.200 0.117 0.000 0.985 302 S HN 0.231 nan 8.310 nan 0.000 0.562 303 Q N 0.000 119.835 119.800 0.058 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 303 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 303 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481