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 2rhk_1_B DATA FIRST_RESID 85 DATA SEQUENCE PASRYITDMT IEELSRDWFM LMPKQKVEGP LCIRIDQAIM DKNIMLKANF DATA SEQUENCE SVIFDRLETL ILLRAFTEEG AIVGEISPLP SFPGHTIEDV KNAIGVLIGG DATA SEQUENCE LEWNDNTVRV SKTLQRFAW 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 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P C 0.000 177.227 177.300 -0.121 0.000 1.155 85 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 85 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 86 A N 0.745 123.499 122.820 -0.109 0.000 2.351 86 A HA 0.600 4.917 4.320 -0.006 0.000 0.257 86 A C 0.498 177.955 177.584 -0.211 0.000 1.087 86 A CA -0.048 51.905 52.037 -0.140 0.000 0.798 86 A CB 0.090 19.034 19.000 -0.094 0.000 1.033 86 A HN 0.471 nan 8.150 nan 0.000 0.488 87 S N 0.579 116.122 115.700 -0.261 0.000 2.568 87 S HA 0.355 4.821 4.470 -0.006 0.000 0.282 87 S C 0.453 174.835 174.600 -0.363 0.000 1.338 87 S CA -0.047 57.941 58.200 -0.354 0.000 1.045 87 S CB 0.164 63.120 63.200 -0.405 0.000 0.873 87 S HN 0.752 nan 8.310 nan 0.000 0.516 88 R N 1.080 121.336 120.500 -0.408 0.000 2.750 88 R HA 0.507 4.844 4.340 -0.006 0.000 0.281 88 R C -1.806 174.223 176.300 -0.451 0.000 0.972 88 R CA -0.803 55.095 56.100 -0.336 0.000 0.912 88 R CB 0.771 30.943 30.300 -0.213 0.000 1.187 88 R HN 0.509 nan 8.270 nan 0.000 0.464 89 Y N 1.733 121.912 120.300 -0.203 0.000 2.323 89 Y HA 0.379 4.925 4.550 -0.006 0.000 0.331 89 Y C 0.297 175.998 175.900 -0.331 0.000 1.092 89 Y CA -0.995 56.952 58.100 -0.256 0.000 1.150 89 Y CB 1.535 39.891 38.460 -0.173 0.000 1.200 89 Y HN 0.318 nan 8.280 nan 0.000 0.472 90 I N 2.843 123.181 120.570 -0.388 0.000 2.359 90 I HA 0.230 4.397 4.170 -0.006 0.000 0.294 90 I C 0.061 175.968 176.117 -0.350 0.000 0.987 90 I CA -0.731 60.270 61.300 -0.498 0.000 1.225 90 I CB 1.260 38.603 38.000 -1.095 0.000 1.366 90 I HN 0.637 nan 8.210 nan 0.000 0.466 91 T N 0.513 114.967 114.554 -0.166 0.000 3.150 91 T HA 0.326 4.672 4.350 -0.006 0.000 0.383 91 T C 0.316 174.991 174.700 -0.041 0.000 1.313 91 T CA -0.718 61.330 62.100 -0.088 0.000 1.235 91 T CB 0.730 69.557 68.868 -0.068 0.000 1.088 91 T HN 0.338 nan 8.240 nan 0.000 0.556 92 D N 2.208 122.607 120.400 -0.001 0.000 2.144 92 D HA 0.063 4.699 4.640 -0.006 0.000 0.200 92 D C 0.872 177.158 176.300 -0.024 0.000 0.978 92 D CA 1.133 55.146 54.000 0.021 0.000 0.833 92 D CB 0.064 40.920 40.800 0.094 0.000 0.961 92 D HN 0.556 nan 8.370 nan 0.000 0.470 93 M N 0.518 120.116 119.600 -0.004 0.000 2.274 93 M HA 0.167 4.644 4.480 -0.006 0.000 0.344 93 M C 0.692 176.971 176.300 -0.035 0.000 1.161 93 M CA -0.375 54.903 55.300 -0.036 0.000 1.126 93 M CB 1.662 34.298 32.600 0.061 0.000 1.522 93 M HN -0.118 nan 8.290 nan 0.000 0.461 94 T N -1.509 113.012 114.554 -0.055 0.000 2.816 94 T HA 0.364 4.711 4.350 -0.006 0.000 0.282 94 T C 1.216 175.912 174.700 -0.006 0.000 0.993 94 T CA -0.732 61.346 62.100 -0.035 0.000 0.994 94 T CB 0.761 69.604 68.868 -0.043 0.000 1.025 94 T HN 0.599 nan 8.240 nan 0.000 0.529 95 I N 0.279 120.845 120.570 -0.006 0.000 2.264 95 I HA -0.159 4.007 4.170 -0.006 0.000 0.248 95 I C 2.959 179.092 176.117 0.026 0.000 1.111 95 I CA 1.541 62.844 61.300 0.005 0.000 1.382 95 I CB -0.385 37.613 38.000 -0.003 0.000 1.060 95 I HN 0.789 nan 8.210 nan 0.000 0.418 96 E N 1.474 121.689 120.200 0.025 0.000 2.047 96 E HA -0.231 4.116 4.350 -0.006 0.000 0.191 96 E C 1.949 178.597 176.600 0.079 0.000 0.987 96 E CA 1.534 57.961 56.400 0.044 0.000 0.799 96 E CB -0.025 29.695 29.700 0.033 0.000 0.752 96 E HN 0.532 nan 8.360 nan 0.000 0.449 97 E N 0.301 120.548 120.200 0.079 0.000 2.118 97 E HA -0.198 4.148 4.350 -0.006 0.000 0.195 97 E C 2.189 178.909 176.600 0.201 0.000 0.992 97 E CA 0.892 57.393 56.400 0.169 0.000 0.804 97 E CB -0.125 29.625 29.700 0.085 0.000 0.741 97 E HN 0.126 nan 8.360 nan 0.000 0.458 98 L N 0.793 122.095 121.223 0.132 0.000 2.109 98 L HA -0.110 4.226 4.340 -0.006 0.000 0.207 98 L C 2.266 179.203 176.870 0.111 0.000 1.086 98 L CA 1.760 56.672 54.840 0.120 0.000 0.760 98 L CB -0.176 41.928 42.059 0.075 0.000 0.910 98 L HN 0.062 nan 8.230 nan 0.000 0.437 99 S N -1.549 114.208 115.700 0.095 0.000 2.478 99 S HA -0.001 4.466 4.470 -0.006 0.000 0.222 99 S C 1.333 176.000 174.600 0.111 0.000 1.008 99 S CA -0.357 57.896 58.200 0.088 0.000 0.928 99 S CB -0.383 62.854 63.200 0.061 0.000 0.781 99 S HN 0.371 nan 8.310 nan 0.000 0.518 100 R N 1.934 122.514 120.500 0.134 0.000 2.640 100 R HA 0.049 4.385 4.340 -0.006 0.000 0.270 100 R C -1.192 175.236 176.300 0.214 0.000 1.024 100 R CA 0.392 56.587 56.100 0.158 0.000 1.085 100 R CB 0.136 30.540 30.300 0.173 0.000 0.963 100 R HN 0.270 nan 8.270 nan 0.000 0.426 101 D N 4.401 124.917 120.400 0.192 0.000 2.168 101 D HA 0.259 4.895 4.640 -0.006 0.000 0.246 101 D C -0.351 176.111 176.300 0.271 0.000 1.050 101 D CA -0.082 54.032 54.000 0.190 0.000 0.857 101 D CB 0.921 41.770 40.800 0.082 0.000 1.169 101 D HN 0.453 nan 8.370 nan 0.000 0.453 102 W N 1.635 122.965 121.300 0.051 0.000 2.820 102 W HA 0.599 5.261 4.660 0.003 0.000 0.350 102 W C -1.534 175.061 176.519 0.126 0.000 1.116 102 W CA -1.461 55.930 57.345 0.077 0.000 1.146 102 W CB 0.009 29.484 29.460 0.024 0.000 1.433 102 W HN 0.194 nan 8.180 nan 0.000 0.561 103 F N 2.711 122.711 119.950 0.084 0.000 2.421 103 F HA 0.661 5.184 4.527 -0.006 0.000 0.337 103 F C -0.669 175.136 175.800 0.008 0.000 1.105 103 F CA -1.283 56.689 58.000 -0.046 0.000 1.049 103 F CB 1.480 40.494 39.000 0.023 0.000 1.139 103 F HN 0.227 nan 8.300 nan 0.000 0.479 104 M N 7.470 126.499 119.600 -0.952 0.000 2.190 104 M HA 0.233 4.710 4.480 -0.006 0.000 0.312 104 M C 0.098 175.689 176.300 -1.181 0.000 0.990 104 M CA -0.842 54.010 55.300 -0.746 0.000 0.927 104 M CB 2.016 34.329 32.600 -0.478 0.000 1.571 104 M HN 0.811 nan 8.290 nan 0.000 0.427 105 L N 4.184 124.942 121.223 -0.775 0.000 2.109 105 L HA 0.156 4.493 4.340 -0.006 0.000 0.207 105 L C 0.421 177.156 176.870 -0.225 0.000 1.086 105 L CA 1.941 56.527 54.840 -0.424 0.000 0.760 105 L CB 0.183 42.227 42.059 -0.025 0.000 0.910 105 L HN 0.673 nan 8.230 nan 0.000 0.437 106 M N 1.163 120.660 119.600 -0.171 0.000 2.236 106 M HA 0.337 4.814 4.480 -0.006 0.000 0.228 106 M C -2.332 173.902 176.300 -0.111 0.000 0.906 106 M CA -1.799 53.443 55.300 -0.097 0.000 0.761 106 M CB 1.055 33.636 32.600 -0.032 0.000 1.439 106 M HN -0.135 nan 8.290 nan 0.000 0.394 107 P HA 0.010 nan 4.420 nan 0.000 0.264 107 P C -0.743 176.503 177.300 -0.090 0.000 1.183 107 P CA 0.325 63.331 63.100 -0.157 0.000 0.763 107 P CB 0.551 32.143 31.700 -0.180 0.000 0.807 108 K N 2.762 123.119 120.400 -0.070 0.000 2.535 108 K HA 0.381 4.698 4.320 -0.006 0.000 0.250 108 K C -0.942 175.637 176.600 -0.035 0.000 0.948 108 K CA -0.484 55.779 56.287 -0.040 0.000 0.796 108 K CB 2.562 35.053 32.500 -0.015 0.000 1.216 108 K HN 0.473 nan 8.250 nan 0.000 0.432 109 Q N 2.269 122.047 119.800 -0.037 0.000 2.289 109 Q HA 0.391 4.728 4.340 -0.006 0.000 0.270 109 Q C -1.629 174.356 176.000 -0.024 0.000 1.038 109 Q CA -0.594 55.191 55.803 -0.030 0.000 0.812 109 Q CB 2.341 31.053 28.738 -0.044 0.000 1.300 109 Q HN 0.498 nan 8.270 nan 0.000 0.427 110 K N 3.081 123.470 120.400 -0.019 0.000 2.482 110 K HA 0.444 4.760 4.320 -0.006 0.000 0.251 110 K C -1.647 174.938 176.600 -0.025 0.000 0.936 110 K CA -0.603 55.670 56.287 -0.023 0.000 0.791 110 K CB 2.061 34.544 32.500 -0.027 0.000 1.213 110 K HN 0.449 nan 8.250 nan 0.000 0.428 111 V N 3.806 123.707 119.914 -0.021 0.000 2.385 111 V HA 0.221 4.338 4.120 -0.006 0.000 0.269 111 V C -0.268 175.797 176.094 -0.048 0.000 1.043 111 V CA -0.312 61.971 62.300 -0.028 0.000 0.906 111 V CB 1.052 32.879 31.823 0.006 0.000 0.995 111 V HN 0.781 nan 8.190 nan 0.000 0.467 112 E N 4.202 124.351 120.200 -0.085 0.000 2.207 112 E HA 0.532 4.878 4.350 -0.006 0.000 0.250 112 E C 0.703 177.209 176.600 -0.157 0.000 0.890 112 E CA 0.458 56.803 56.400 -0.092 0.000 0.749 112 E CB 1.093 30.747 29.700 -0.076 0.000 1.193 112 E HN 0.893 nan 8.360 nan 0.000 0.423 113 G N 5.606 114.310 108.800 -0.162 0.000 2.583 113 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.292 113 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.292 113 G C -1.599 172.911 174.900 -0.650 0.000 1.203 113 G CA 0.085 45.026 45.100 -0.266 0.000 0.987 113 G HN 0.595 nan 8.290 nan 0.000 0.554 114 P HA 0.304 nan 4.420 nan 0.000 0.257 114 P C 0.336 177.337 177.300 -0.498 0.000 1.281 114 P CA 0.463 62.874 63.100 -1.148 0.000 0.826 114 P CB -0.031 31.286 31.700 -0.638 0.000 1.237 115 L N -0.531 120.484 121.223 -0.347 0.000 2.323 115 L HA 0.547 4.883 4.340 -0.006 0.000 0.265 115 L C -0.084 176.705 176.870 -0.136 0.000 1.012 115 L CA -1.133 53.577 54.840 -0.217 0.000 0.820 115 L CB 2.284 44.211 42.059 -0.220 0.000 1.334 115 L HN -0.159 nan 8.230 nan 0.000 0.427 116 C N 3.085 122.336 119.300 -0.081 0.000 2.379 116 C HA 0.704 5.161 4.460 -0.006 0.000 0.323 116 C C -0.280 174.697 174.990 -0.020 0.000 1.262 116 C CA -0.462 58.533 59.018 -0.037 0.000 1.581 116 C CB -0.076 27.660 27.740 -0.008 0.000 2.221 116 C HN 0.628 nan 8.230 nan 0.000 0.497 117 I N 6.113 126.676 120.570 -0.012 0.000 2.433 117 I HA 0.583 4.750 4.170 -0.006 0.000 0.292 117 I C 0.087 176.225 176.117 0.034 0.000 1.001 117 I CA -0.354 60.951 61.300 0.009 0.000 1.119 117 I CB 1.216 39.212 38.000 -0.007 0.000 1.289 117 I HN 0.576 nan 8.210 nan 0.000 0.438 118 R N 6.320 126.875 120.500 0.091 0.000 2.750 118 R HA 0.817 5.153 4.340 -0.006 0.000 0.281 118 R C -1.221 175.207 176.300 0.213 0.000 0.972 118 R CA -0.955 55.223 56.100 0.130 0.000 0.912 118 R CB 3.198 33.599 30.300 0.168 0.000 1.187 118 R HN 0.590 nan 8.270 nan 0.000 0.464 119 I N 0.501 121.179 120.570 0.181 0.000 2.828 119 I HA 0.182 4.348 4.170 -0.006 0.000 0.295 119 I C -1.776 174.428 176.117 0.145 0.000 1.459 119 I CA -0.687 60.730 61.300 0.194 0.000 1.015 119 I CB 2.679 40.734 38.000 0.092 0.000 1.345 119 I HN 0.549 nan 8.210 nan 0.000 0.449 120 D N 5.215 125.716 120.400 0.169 0.000 2.359 120 D HA 0.160 4.797 4.640 -0.006 0.000 0.230 120 D C 0.515 176.850 176.300 0.059 0.000 1.118 120 D CA 0.134 54.184 54.000 0.082 0.000 0.844 120 D CB 1.707 42.574 40.800 0.112 0.000 1.059 120 D HN 0.635 nan 8.370 nan 0.000 0.493 121 Q N 3.143 122.965 119.800 0.036 0.000 2.364 121 Q HA -0.133 4.204 4.340 -0.006 0.000 0.209 121 Q C 1.233 177.270 176.000 0.063 0.000 0.977 121 Q CA 1.145 56.984 55.803 0.059 0.000 0.885 121 Q CB 0.181 28.948 28.738 0.048 0.000 0.941 121 Q HN 0.567 nan 8.270 nan 0.000 0.464 122 A N 0.279 123.124 122.820 0.041 0.000 2.119 122 A HA 0.063 4.380 4.320 -0.006 0.000 0.216 122 A C 0.781 178.395 177.584 0.050 0.000 1.152 122 A CA 0.045 52.108 52.037 0.044 0.000 0.708 122 A CB 0.109 19.130 19.000 0.036 0.000 0.805 122 A HN 0.307 nan 8.150 nan 0.000 0.460 123 I N 1.332 121.935 120.570 0.055 0.000 2.452 123 I HA 0.278 4.445 4.170 -0.006 0.000 0.287 123 I C 0.048 176.189 176.117 0.040 0.000 1.079 123 I CA 0.840 62.170 61.300 0.050 0.000 1.387 123 I CB -0.141 37.890 38.000 0.050 0.000 1.404 123 I HN 0.326 nan 8.210 nan 0.000 0.522 124 M N 4.477 124.094 119.600 0.028 0.000 2.631 124 M HA 0.332 4.808 4.480 -0.006 0.000 0.288 124 M C -0.100 176.203 176.300 0.005 0.000 1.260 124 M CA -0.774 54.533 55.300 0.012 0.000 0.842 124 M CB 2.034 34.633 32.600 -0.002 0.000 1.743 124 M HN 0.394 nan 8.290 nan 0.000 0.461 125 D N 0.705 121.101 120.400 -0.007 0.000 2.811 125 D HA -0.154 4.482 4.640 -0.006 0.000 0.231 125 D C -0.594 175.706 176.300 0.001 0.000 1.157 125 D CA 1.371 55.366 54.000 -0.009 0.000 0.716 125 D CB -0.912 39.881 40.800 -0.011 0.000 1.077 125 D HN 0.504 nan 8.370 nan 0.000 0.428 126 K N -0.071 120.333 120.400 0.006 0.000 2.295 126 K HA 0.371 4.688 4.320 -0.006 0.000 0.239 126 K C 0.151 176.758 176.600 0.011 0.000 0.991 126 K CA -0.810 55.484 56.287 0.012 0.000 0.845 126 K CB 1.235 33.746 32.500 0.019 0.000 1.197 126 K HN -0.147 nan 8.250 nan 0.000 0.441 127 N N 2.193 120.902 118.700 0.015 0.000 2.408 127 N HA 0.204 4.941 4.740 -0.006 0.000 0.257 127 N C -0.760 174.766 175.510 0.026 0.000 1.064 127 N CA -0.010 53.049 53.050 0.016 0.000 0.952 127 N CB 0.554 39.049 38.487 0.015 0.000 1.093 127 N HN 0.336 nan 8.380 nan 0.000 0.490 128 I N 2.404 122.989 120.570 0.025 0.000 2.441 128 I HA 0.369 4.536 4.170 -0.006 0.000 0.295 128 I C 0.199 176.346 176.117 0.050 0.000 0.994 128 I CA -0.740 60.581 61.300 0.035 0.000 1.144 128 I CB 1.537 39.547 38.000 0.015 0.000 1.314 128 I HN 0.331 nan 8.210 nan 0.000 0.445 129 M N 7.340 126.992 119.600 0.087 0.000 2.190 129 M HA 0.474 4.951 4.480 -0.006 0.000 0.312 129 M C -1.632 174.761 176.300 0.156 0.000 0.990 129 M CA -0.235 55.126 55.300 0.102 0.000 0.927 129 M CB 1.302 33.956 32.600 0.091 0.000 1.571 129 M HN 0.335 nan 8.290 nan 0.000 0.427 130 L N 5.443 126.742 121.223 0.127 0.000 2.290 130 L HA 0.483 4.819 4.340 -0.006 0.000 0.284 130 L C -0.152 176.830 176.870 0.188 0.000 1.078 130 L CA -0.375 54.554 54.840 0.147 0.000 0.815 130 L CB 0.627 42.754 42.059 0.114 0.000 1.162 130 L HN 0.696 nan 8.230 nan 0.000 0.435 131 K N 2.657 123.208 120.400 0.252 0.000 2.318 131 K HA 0.874 5.191 4.320 -0.006 0.000 0.249 131 K C -0.982 175.772 176.600 0.255 0.000 0.942 131 K CA -0.630 55.797 56.287 0.233 0.000 0.808 131 K CB 2.736 35.339 32.500 0.171 0.000 1.189 131 K HN 0.680 nan 8.250 nan 0.000 0.428 132 A N 2.027 125.017 122.820 0.282 0.000 2.587 132 A HA 0.625 4.941 4.320 -0.006 0.000 0.293 132 A C -1.575 176.223 177.584 0.357 0.000 1.087 132 A CA -0.899 51.338 52.037 0.333 0.000 0.692 132 A CB 1.346 20.558 19.000 0.353 0.000 1.291 132 A HN 0.668 nan 8.150 nan 0.000 0.407 133 N N 0.269 119.151 118.700 0.304 0.000 2.372 133 N HA 0.846 5.583 4.740 -0.006 0.000 0.285 133 N C -1.070 174.606 175.510 0.276 0.000 1.008 133 N CA -0.045 53.086 53.050 0.135 0.000 0.880 133 N CB 1.243 39.777 38.487 0.079 0.000 1.239 133 N HN 0.644 nan 8.380 nan 0.000 0.484 134 F N -1.594 118.428 119.950 0.119 0.000 2.807 134 F HA 0.639 5.163 4.527 -0.006 0.000 0.316 134 F C -0.525 175.318 175.800 0.071 0.000 1.162 134 F CA -1.342 56.723 58.000 0.110 0.000 0.910 134 F CB 0.505 39.538 39.000 0.054 0.000 1.314 134 F HN 0.257 nan 8.300 nan 0.000 0.454 135 S N 0.883 116.671 115.700 0.146 0.000 2.651 135 S HA 0.904 5.371 4.470 -0.006 0.000 0.291 135 S C -0.704 173.833 174.600 -0.106 0.000 1.141 135 S CA -0.089 57.974 58.200 -0.228 0.000 1.027 135 S CB 1.635 64.579 63.200 -0.426 0.000 1.043 135 S HN 1.757 nan 8.310 nan 0.000 0.530 136 V N -0.306 119.421 119.914 -0.312 0.000 2.876 136 V HA 0.820 4.937 4.120 -0.006 0.000 0.312 136 V C -0.698 175.196 176.094 -0.334 0.000 1.085 136 V CA -0.938 61.185 62.300 -0.296 0.000 0.945 136 V CB 1.396 32.861 31.823 -0.596 0.000 1.017 136 V HN 1.086 nan 8.190 nan 0.000 0.428 137 I N 3.508 123.907 120.570 -0.285 0.000 2.610 137 I HA 0.596 4.763 4.170 -0.006 0.000 0.289 137 I C -0.645 175.292 176.117 -0.300 0.000 1.163 137 I CA -0.828 60.191 61.300 -0.468 0.000 1.044 137 I CB 1.514 39.168 38.000 -0.577 0.000 1.251 137 I HN 0.895 nan 8.210 nan 0.000 0.424 138 F N 5.953 125.889 119.950 -0.022 0.000 3.039 138 F HA -0.238 4.285 4.527 -0.006 0.000 0.287 138 F C 0.677 176.514 175.800 0.061 0.000 0.956 138 F CA 0.645 58.654 58.000 0.015 0.000 0.971 138 F CB -1.430 37.574 39.000 0.006 0.000 0.943 138 F HN 0.671 nan 8.300 nan 0.000 0.766 139 D N 0.012 120.542 120.400 0.217 0.000 2.811 139 D HA -0.243 4.393 4.640 -0.006 0.000 0.231 139 D C 0.526 177.058 176.300 0.387 0.000 1.157 139 D CA 1.629 55.839 54.000 0.350 0.000 0.716 139 D CB -0.312 40.670 40.800 0.303 0.000 1.077 139 D HN 0.735 nan 8.370 nan 0.000 0.428 140 R N 0.131 120.772 120.500 0.234 0.000 2.725 140 R HA 0.513 4.850 4.340 -0.006 0.000 0.277 140 R C -0.607 175.738 176.300 0.075 0.000 0.987 140 R CA -0.805 55.404 56.100 0.181 0.000 0.901 140 R CB 1.516 31.891 30.300 0.125 0.000 1.207 140 R HN 0.095 nan 8.270 nan 0.000 0.463 141 L N 3.670 124.920 121.223 0.044 0.000 2.499 141 L HA 0.091 4.427 4.340 -0.006 0.000 0.273 141 L C 0.828 177.678 176.870 -0.033 0.000 1.195 141 L CA 0.588 55.408 54.840 -0.032 0.000 0.882 141 L CB 0.774 42.661 42.059 -0.286 0.000 1.133 141 L HN 0.906 nan 8.230 nan 0.000 0.483 142 E N 2.310 122.504 120.200 -0.009 0.000 2.121 142 E HA 0.100 4.447 4.350 -0.006 0.000 0.194 142 E C -0.430 176.152 176.600 -0.030 0.000 0.940 142 E CA 0.218 56.592 56.400 -0.044 0.000 0.884 142 E CB 0.594 30.232 29.700 -0.104 0.000 0.874 142 E HN 0.688 nan 8.360 nan 0.000 0.471 143 T N 1.525 116.100 114.554 0.035 0.000 2.879 143 T HA 0.364 4.711 4.350 -0.006 0.000 0.290 143 T C -1.090 173.785 174.700 0.291 0.000 0.993 143 T CA -0.605 61.552 62.100 0.094 0.000 0.975 143 T CB 1.704 70.579 68.868 0.011 0.000 0.981 143 T HN 0.151 nan 8.240 nan 0.000 0.439 144 L N 4.505 126.016 121.223 0.480 0.000 2.305 144 L HA 0.525 4.862 4.340 -0.006 0.000 0.281 144 L C 0.500 177.523 176.870 0.256 0.000 1.085 144 L CA 0.171 55.180 54.840 0.283 0.000 0.813 144 L CB 0.160 42.244 42.059 0.042 0.000 1.157 144 L HN 0.755 nan 8.230 nan 0.000 0.436 145 I N 3.898 124.609 120.570 0.236 0.000 2.499 145 I HA 0.165 4.332 4.170 -0.006 0.000 0.243 145 I C -0.408 175.785 176.117 0.126 0.000 1.085 145 I CA 0.350 61.754 61.300 0.174 0.000 1.422 145 I CB 0.288 38.380 38.000 0.152 0.000 1.165 145 I HN 0.502 nan 8.210 nan 0.000 0.440 146 L N 0.142 121.447 121.223 0.137 0.000 2.591 146 L HA 0.542 4.878 4.340 -0.006 0.000 0.257 146 L C -1.823 175.121 176.870 0.124 0.000 0.935 146 L CA -0.326 54.578 54.840 0.107 0.000 0.873 146 L CB 2.085 44.206 42.059 0.104 0.000 1.397 146 L HN -0.025 nan 8.230 nan 0.000 0.414 147 L N 4.189 125.460 121.223 0.081 0.000 2.385 147 L HA 0.762 5.099 4.340 -0.006 0.000 0.273 147 L C -1.136 175.744 176.870 0.018 0.000 0.990 147 L CA -0.343 54.546 54.840 0.081 0.000 0.821 147 L CB 1.512 43.598 42.059 0.045 0.000 1.279 147 L HN 0.771 nan 8.230 nan 0.000 0.412 148 R N 3.268 123.775 120.500 0.011 0.000 2.771 148 R HA 0.770 5.106 4.340 -0.006 0.000 0.274 148 R C -1.273 174.854 176.300 -0.290 0.000 0.987 148 R CA -0.843 55.102 56.100 -0.257 0.000 0.908 148 R CB 2.217 32.233 30.300 -0.474 0.000 1.213 148 R HN 0.699 nan 8.270 nan 0.000 0.468 149 A N 2.819 125.337 122.820 -0.503 0.000 2.260 149 A HA 0.664 4.981 4.320 -0.006 0.000 0.314 149 A C -1.110 176.165 177.584 -0.515 0.000 1.257 149 A CA -0.318 51.532 52.037 -0.313 0.000 0.871 149 A CB 0.173 19.042 19.000 -0.219 0.000 1.166 149 A HN 0.502 nan 8.150 nan 0.000 0.522 150 F N 1.134 121.018 119.950 -0.109 0.000 2.508 150 F HA 0.536 5.062 4.527 -0.002 0.000 0.325 150 F C 1.233 176.999 175.800 -0.056 0.000 1.090 150 F CA -0.241 57.702 58.000 -0.095 0.000 0.945 150 F CB 2.290 41.250 39.000 -0.068 0.000 1.156 150 F HN 0.667 nan 8.300 nan 0.000 0.463 151 T N -2.085 112.548 114.554 0.132 0.000 2.824 151 T HA 0.235 4.582 4.350 -0.006 0.000 0.277 151 T C 0.872 175.628 174.700 0.095 0.000 0.975 151 T CA -0.586 61.563 62.100 0.082 0.000 0.966 151 T CB 0.832 69.732 68.868 0.054 0.000 1.054 151 T HN 0.704 nan 8.240 nan 0.000 0.533 152 E N 0.312 120.547 120.200 0.058 0.000 2.265 152 E HA -0.109 4.237 4.350 -0.006 0.000 0.196 152 E C 1.648 178.273 176.600 0.040 0.000 0.996 152 E CA 0.816 57.241 56.400 0.042 0.000 0.832 152 E CB 0.047 29.764 29.700 0.027 0.000 0.756 152 E HN 0.629 nan 8.360 nan 0.000 0.491 153 E N -0.281 119.950 120.200 0.052 0.000 2.502 153 E HA 0.023 4.369 4.350 -0.006 0.000 0.194 153 E C 1.248 177.889 176.600 0.068 0.000 1.062 153 E CA 0.635 57.065 56.400 0.050 0.000 0.867 153 E CB 0.490 30.220 29.700 0.050 0.000 0.888 153 E HN 0.358 nan 8.360 nan 0.000 0.510 154 G N 1.149 110.010 108.800 0.101 0.000 2.141 154 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.242 154 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.242 154 G C 0.432 175.490 174.900 0.263 0.000 0.982 154 G CA 0.137 45.333 45.100 0.160 0.000 0.662 154 G HN 0.564 nan 8.290 nan 0.000 0.527 155 A N -0.124 122.797 122.820 0.169 0.000 2.354 155 A HA 0.754 5.070 4.320 -0.006 0.000 0.269 155 A C 0.489 178.043 177.584 -0.051 0.000 1.109 155 A CA -0.327 51.770 52.037 0.100 0.000 0.800 155 A CB 0.454 19.503 19.000 0.083 0.000 1.045 155 A HN 0.736 nan 8.150 nan 0.000 0.489 156 I N 2.727 123.153 120.570 -0.240 0.000 2.371 156 I HA 0.213 4.379 4.170 -0.006 0.000 0.290 156 I C 1.020 176.715 176.117 -0.704 0.000 1.028 156 I CA -0.109 60.721 61.300 -0.784 0.000 1.345 156 I CB 1.524 38.820 38.000 -1.174 0.000 1.407 156 I HN 0.565 nan 8.210 nan 0.000 0.501 157 V N 2.235 121.720 119.914 -0.715 0.000 3.556 157 V HA 0.640 4.756 4.120 -0.006 0.000 0.287 157 V C 0.493 176.346 176.094 -0.403 0.000 1.422 157 V CA 0.212 62.283 62.300 -0.380 0.000 1.038 157 V CB 0.116 31.859 31.823 -0.134 0.000 0.850 157 V HN 0.806 nan 8.190 nan 0.000 0.437 158 G N 0.444 108.783 108.800 -0.768 0.000 2.601 158 G HA2 0.631 4.588 3.960 -0.006 0.000 0.291 158 G HA3 0.631 4.588 3.960 -0.006 0.000 0.291 158 G C -1.697 172.975 174.900 -0.379 0.000 1.456 158 G CA 0.062 44.970 45.100 -0.319 0.000 0.804 158 G HN 0.691 nan 8.290 nan 0.000 0.499 159 E N -0.836 119.352 120.200 -0.019 0.000 2.401 159 E HA 0.609 4.956 4.350 -0.006 0.000 0.280 159 E C -1.902 174.730 176.600 0.054 0.000 1.039 159 E CA -0.996 55.400 56.400 -0.006 0.000 0.814 159 E CB 1.943 31.696 29.700 0.089 0.000 1.275 159 E HN 0.463 nan 8.360 nan 0.000 0.448 160 I N 2.259 122.842 120.570 0.021 0.000 2.447 160 I HA 0.390 4.557 4.170 -0.006 0.000 0.287 160 I C -0.861 175.254 176.117 -0.003 0.000 1.023 160 I CA -0.640 60.659 61.300 -0.002 0.000 1.083 160 I CB 1.990 39.969 38.000 -0.035 0.000 1.245 160 I HN 0.677 nan 8.210 nan 0.000 0.434 161 S N 5.246 120.941 115.700 -0.008 0.000 2.549 161 S HA 0.709 5.176 4.470 -0.006 0.000 0.280 161 S C -3.027 171.548 174.600 -0.040 0.000 1.109 161 S CA -1.779 56.420 58.200 -0.002 0.000 0.905 161 S CB 2.181 65.409 63.200 0.047 0.000 1.081 161 S HN 0.157 nan 8.310 nan 0.000 0.477 162 P HA 0.326 nan 4.420 nan 0.000 0.275 162 P C -0.940 176.387 177.300 0.046 0.000 1.227 162 P CA -0.425 62.662 63.100 -0.022 0.000 0.781 162 P CB 0.358 32.104 31.700 0.076 0.000 0.906 163 L N 5.845 127.109 121.223 0.067 0.000 2.305 163 L HA 0.228 4.565 4.340 -0.006 0.000 0.281 163 L C -1.217 175.781 176.870 0.213 0.000 1.085 163 L CA -1.637 53.292 54.840 0.148 0.000 0.813 163 L CB 0.890 43.084 42.059 0.225 0.000 1.157 163 L HN 0.335 nan 8.230 nan 0.000 0.436 164 P HA -0.200 nan 4.420 nan 0.000 0.215 164 P C 1.372 178.742 177.300 0.117 0.000 1.157 164 P CA 1.220 64.391 63.100 0.117 0.000 0.874 164 P CB 0.139 31.884 31.700 0.075 0.000 0.790 165 S N -2.374 113.388 115.700 0.103 0.000 2.711 165 S HA -0.038 4.429 4.470 -0.006 0.000 0.237 165 S C 0.210 174.711 174.600 -0.164 0.000 0.971 165 S CA 0.256 58.439 58.200 -0.028 0.000 0.964 165 S CB -1.417 61.731 63.200 -0.087 0.000 0.775 165 S HN -0.056 nan 8.310 nan 0.000 0.540 166 F N 1.863 121.832 119.950 0.032 0.000 2.495 166 F HA 0.461 4.984 4.527 -0.008 0.000 0.327 166 F C -1.283 174.540 175.800 0.038 0.000 1.103 166 F CA -2.177 55.845 58.000 0.037 0.000 0.949 166 F CB 1.805 40.837 39.000 0.052 0.000 1.142 166 F HN -0.124 nan 8.300 nan 0.000 0.457 167 P HA 0.166 nan 4.420 nan 0.000 0.223 167 P C 0.253 177.615 177.300 0.103 0.000 1.151 167 P CA 0.843 64.005 63.100 0.103 0.000 0.787 167 P CB 0.716 32.453 31.700 0.061 0.000 0.788 168 G N -0.892 108.002 108.800 0.155 0.000 2.321 168 G HA2 0.430 4.386 3.960 -0.006 0.000 0.296 168 G HA3 0.430 4.386 3.960 -0.006 0.000 0.296 168 G C -1.719 173.227 174.900 0.076 0.000 1.287 168 G CA -0.683 44.445 45.100 0.046 0.000 0.846 168 G HN 0.430 nan 8.290 nan 0.000 0.508 169 H N -2.215 116.865 119.070 0.016 0.000 2.960 169 H HA 0.820 5.373 4.556 -0.005 0.000 0.323 169 H C -0.750 174.563 175.328 -0.025 0.000 1.326 169 H CA -0.121 55.912 56.048 -0.025 0.000 1.124 169 H CB 1.390 31.115 29.762 -0.061 0.000 1.853 169 H HN 1.078 nan 8.280 nan 0.000 0.536 170 T N -2.259 112.362 114.554 0.112 0.000 2.926 170 T HA 0.343 4.689 4.350 -0.006 0.000 0.289 170 T C 1.168 175.914 174.700 0.076 0.000 1.054 170 T CA -0.657 61.468 62.100 0.042 0.000 1.015 170 T CB 1.631 70.504 68.868 0.008 0.000 1.167 170 T HN 0.690 nan 8.240 nan 0.000 0.526 171 I N 0.338 120.910 120.570 0.003 0.000 2.423 171 I HA -0.121 4.046 4.170 -0.006 0.000 0.254 171 I C 2.357 178.424 176.117 -0.084 0.000 1.151 171 I CA 2.078 63.340 61.300 -0.064 0.000 1.421 171 I CB -0.200 37.736 38.000 -0.106 0.000 1.079 171 I HN 0.989 nan 8.210 nan 0.000 0.431 172 E N 0.768 120.941 120.200 -0.044 0.000 2.106 172 E HA -0.256 4.091 4.350 -0.006 0.000 0.192 172 E C 1.673 178.250 176.600 -0.039 0.000 0.984 172 E CA 1.664 58.040 56.400 -0.040 0.000 0.806 172 E CB -0.114 29.575 29.700 -0.019 0.000 0.750 172 E HN 0.497 nan 8.360 nan 0.000 0.458 173 D N 0.169 120.554 120.400 -0.026 0.000 2.144 173 D HA -0.113 4.523 4.640 -0.006 0.000 0.200 173 D C 2.092 178.340 176.300 -0.086 0.000 0.978 173 D CA 1.116 55.086 54.000 -0.049 0.000 0.833 173 D CB 0.068 40.847 40.800 -0.035 0.000 0.961 173 D HN 0.160 nan 8.370 nan 0.000 0.470 174 V N 1.399 121.256 119.914 -0.095 0.000 2.295 174 V HA -0.241 3.875 4.120 -0.006 0.000 0.246 174 V C 2.370 178.390 176.094 -0.122 0.000 1.049 174 V CA 1.579 63.794 62.300 -0.142 0.000 1.024 174 V CB -0.366 31.356 31.823 -0.168 0.000 0.648 174 V HN 0.122 nan 8.190 nan 0.000 0.447 175 K N 0.167 120.492 120.400 -0.125 0.000 2.057 175 K HA -0.167 4.150 4.320 -0.006 0.000 0.207 175 K C 2.090 178.695 176.600 0.007 0.000 1.049 175 K CA 1.610 57.856 56.287 -0.068 0.000 0.931 175 K CB -0.307 32.150 32.500 -0.072 0.000 0.714 175 K HN 0.427 nan 8.250 nan 0.000 0.440 176 N N 0.999 119.689 118.700 -0.016 0.000 2.069 176 N HA -0.173 4.563 4.740 -0.006 0.000 0.191 176 N C 1.766 177.270 175.510 -0.010 0.000 1.031 176 N CA 1.624 54.670 53.050 -0.007 0.000 0.852 176 N CB -0.477 37.994 38.487 -0.026 0.000 1.018 176 N HN 0.197 nan 8.380 nan 0.000 0.423 177 A N 1.184 123.983 122.820 -0.035 0.000 1.902 177 A HA -0.045 4.271 4.320 -0.006 0.000 0.217 177 A C 2.367 179.947 177.584 -0.006 0.000 1.181 177 A CA 0.888 52.903 52.037 -0.037 0.000 0.623 177 A CB -0.662 18.295 19.000 -0.072 0.000 0.818 177 A HN 0.229 nan 8.150 nan 0.000 0.443 178 I N -0.361 120.217 120.570 0.012 0.000 2.286 178 I HA -0.204 3.963 4.170 -0.006 0.000 0.248 178 I C 2.670 178.837 176.117 0.083 0.000 1.115 178 I CA 1.070 62.408 61.300 0.064 0.000 1.392 178 I CB -0.579 37.498 38.000 0.129 0.000 1.065 178 I HN 0.414 nan 8.210 nan 0.000 0.418 179 G N 0.438 109.288 108.800 0.083 0.000 2.418 179 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.217 179 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.217 179 G C 1.706 176.627 174.900 0.036 0.000 1.158 179 G CA 0.810 45.951 45.100 0.069 0.000 0.771 179 G HN 0.240 nan 8.290 nan 0.000 0.545 180 V N 0.625 120.550 119.914 0.018 0.000 2.358 180 V HA -0.117 4.000 4.120 -0.006 0.000 0.246 180 V C 2.658 178.758 176.094 0.009 0.000 1.047 180 V CA 1.629 63.930 62.300 0.001 0.000 1.035 180 V CB -0.398 31.417 31.823 -0.014 0.000 0.658 180 V HN 0.364 nan 8.190 nan 0.000 0.452 181 L N 0.009 121.243 121.223 0.017 0.000 1.994 181 L HA -0.109 4.227 4.340 -0.006 0.000 0.208 181 L C 2.180 179.070 176.870 0.033 0.000 1.071 181 L CA 1.925 56.779 54.840 0.022 0.000 0.745 181 L CB -0.535 41.534 42.059 0.018 0.000 0.892 181 L HN 0.204 nan 8.230 nan 0.000 0.431 182 I N -0.408 120.187 120.570 0.041 0.000 2.286 182 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 182 I C 2.419 178.567 176.117 0.051 0.000 1.115 182 I CA 1.253 62.579 61.300 0.043 0.000 1.392 182 I CB -1.037 36.988 38.000 0.042 0.000 1.065 182 I HN 0.465 nan 8.210 nan 0.000 0.418 183 G N 0.435 109.264 108.800 0.049 0.000 2.418 183 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.217 183 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.217 183 G C 1.691 176.652 174.900 0.103 0.000 1.158 183 G CA 0.820 45.958 45.100 0.063 0.000 0.771 183 G HN 0.495 nan 8.290 nan 0.000 0.545 184 G N 0.755 109.599 108.800 0.074 0.000 2.402 184 G HA2 -0.086 3.871 3.960 -0.006 0.000 0.216 184 G HA3 -0.086 3.871 3.960 -0.006 0.000 0.216 184 G C 1.806 176.803 174.900 0.161 0.000 1.162 184 G CA 0.626 45.791 45.100 0.109 0.000 0.777 184 G HN 0.413 nan 8.290 nan 0.000 0.539 185 L N 0.117 121.402 121.223 0.102 0.000 2.046 185 L HA -0.054 4.282 4.340 -0.006 0.000 0.208 185 L C 2.912 179.835 176.870 0.089 0.000 1.077 185 L CA 1.307 56.196 54.840 0.081 0.000 0.747 185 L CB -0.437 41.649 42.059 0.044 0.000 0.896 185 L HN 0.281 nan 8.230 nan 0.000 0.432 186 E N -0.888 119.370 120.200 0.097 0.000 2.077 186 E HA -0.276 4.071 4.350 -0.006 0.000 0.193 186 E C 1.935 178.600 176.600 0.109 0.000 0.989 186 E CA 1.456 57.905 56.400 0.082 0.000 0.800 186 E CB -0.256 29.492 29.700 0.080 0.000 0.746 186 E HN 0.458 nan 8.360 nan 0.000 0.452 187 W N 2.089 123.386 121.300 -0.005 0.000 2.342 187 W HA -0.139 4.516 4.660 -0.008 0.000 0.297 187 W C 1.299 177.816 176.519 -0.002 0.000 1.213 187 W CA 1.219 58.562 57.345 -0.003 0.000 1.251 187 W CB -0.058 29.401 29.460 -0.002 0.000 1.136 187 W HN -0.058 nan 8.180 nan 0.000 0.526 188 N N 0.973 119.741 118.700 0.112 0.000 2.362 188 N HA -0.038 4.698 4.740 -0.006 0.000 0.211 188 N C -0.510 174.969 175.510 -0.051 0.000 1.170 188 N CA 1.002 54.054 53.050 0.003 0.000 0.828 188 N CB -0.655 37.887 38.487 0.092 0.000 1.034 188 N HN 0.081 nan 8.380 nan 0.000 0.475 189 D N -0.393 119.959 120.400 -0.079 0.000 2.837 189 D HA -0.184 4.452 4.640 -0.006 0.000 0.230 189 D C -0.641 175.641 176.300 -0.029 0.000 1.152 189 D CA 0.727 54.687 54.000 -0.068 0.000 0.736 189 D CB -1.359 39.385 40.800 -0.095 0.000 1.084 189 D HN 0.373 nan 8.370 nan 0.000 0.429 190 N N 0.187 118.884 118.700 -0.005 0.000 2.487 190 N HA 0.244 4.981 4.740 -0.006 0.000 0.292 190 N C -0.042 175.469 175.510 0.002 0.000 1.108 190 N CA 0.006 53.058 53.050 0.003 0.000 0.956 190 N CB 1.221 39.717 38.487 0.015 0.000 1.176 190 N HN -0.130 nan 8.380 nan 0.000 0.484 191 T N 1.130 115.684 114.554 0.001 0.000 2.743 191 T HA 0.284 4.631 4.350 -0.006 0.000 0.293 191 T C 0.187 174.890 174.700 0.005 0.000 0.945 191 T CA -0.410 61.689 62.100 -0.001 0.000 1.030 191 T CB 0.575 69.440 68.868 -0.004 0.000 0.912 191 T HN 0.071 nan 8.240 nan 0.000 0.483 192 V N 5.684 125.599 119.914 0.003 0.000 2.370 192 V HA 0.502 4.618 4.120 -0.006 0.000 0.283 192 V C 0.351 176.446 176.094 0.001 0.000 1.023 192 V CA -0.841 61.463 62.300 0.008 0.000 0.857 192 V CB 1.336 33.165 31.823 0.011 0.000 0.985 192 V HN 0.723 nan 8.190 nan 0.000 0.443 193 R N 2.722 123.231 120.500 0.014 0.000 2.832 193 R HA 0.848 5.185 4.340 -0.006 0.000 0.271 193 R C -1.387 174.935 176.300 0.037 0.000 0.996 193 R CA -0.750 55.358 56.100 0.012 0.000 0.977 193 R CB 2.490 32.799 30.300 0.016 0.000 1.168 193 R HN 0.508 nan 8.270 nan 0.000 0.482 194 V N 1.445 121.382 119.914 0.039 0.000 2.680 194 V HA 0.229 4.345 4.120 -0.006 0.000 0.309 194 V C 0.041 176.194 176.094 0.099 0.000 1.052 194 V CA -0.825 61.528 62.300 0.089 0.000 0.908 194 V CB 1.974 33.862 31.823 0.110 0.000 1.001 194 V HN 1.020 nan 8.190 nan 0.000 0.431 195 S N 3.815 119.594 115.700 0.132 0.000 2.563 195 S HA 0.091 4.558 4.470 -0.006 0.000 0.284 195 S C 0.931 175.610 174.600 0.130 0.000 1.331 195 S CA -0.083 58.193 58.200 0.127 0.000 1.047 195 S CB 0.336 63.634 63.200 0.163 0.000 0.859 195 S HN 0.718 nan 8.310 nan 0.000 0.514 196 K N 1.032 121.489 120.400 0.094 0.000 2.152 196 K HA -0.118 4.198 4.320 -0.006 0.000 0.206 196 K C 2.473 179.124 176.600 0.086 0.000 1.048 196 K CA 1.776 58.104 56.287 0.069 0.000 0.933 196 K CB -0.825 31.698 32.500 0.037 0.000 0.721 196 K HN 0.957 nan 8.250 nan 0.000 0.447 197 T N 0.095 114.750 114.554 0.168 0.000 2.777 197 T HA -0.089 4.258 4.350 -0.006 0.000 0.266 197 T C 2.039 176.978 174.700 0.399 0.000 1.040 197 T CA 0.726 63.007 62.100 0.300 0.000 1.141 197 T CB -0.406 68.740 68.868 0.463 0.000 0.868 197 T HN 0.068 nan 8.240 nan 0.000 0.444 198 L N 0.735 122.168 121.223 0.351 0.000 2.046 198 L HA -0.116 4.220 4.340 -0.006 0.000 0.208 198 L C 3.273 180.312 176.870 0.281 0.000 1.077 198 L CA 1.585 56.566 54.840 0.234 0.000 0.747 198 L CB -0.546 41.649 42.059 0.226 0.000 0.896 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 Q N -0.720 119.260 119.800 0.299 0.000 2.084 199 Q HA -0.267 4.069 4.340 -0.006 0.000 0.202 199 Q C 2.289 178.429 176.000 0.233 0.000 0.978 199 Q CA 1.610 57.619 55.803 0.344 0.000 0.844 199 Q CB -0.195 28.624 28.738 0.135 0.000 0.898 199 Q HN 0.403 nan 8.270 nan 0.000 0.426 200 R N -0.085 120.423 120.500 0.015 0.000 2.062 200 R HA -0.098 4.239 4.340 -0.006 0.000 0.229 200 R C 1.625 177.777 176.300 -0.247 0.000 1.128 200 R CA 1.254 57.224 56.100 -0.217 0.000 0.960 200 R CB 0.028 29.995 30.300 -0.556 0.000 0.855 200 R HN 0.169 nan 8.270 nan 0.000 0.432 201 F N -0.262 119.755 119.950 0.111 0.000 2.569 201 F HA 0.284 4.807 4.527 -0.006 0.000 0.295 201 F C 1.984 177.689 175.800 -0.159 0.000 1.115 201 F CA 0.534 58.556 58.000 0.037 0.000 1.450 201 F CB 0.077 39.188 39.000 0.186 0.000 1.107 201 F HN 0.112 nan 8.300 nan 0.000 0.563 202 A N -1.699 121.028 122.820 -0.155 0.000 2.308 202 A HA 0.213 4.530 4.320 -0.006 0.000 0.217 202 A C 0.132 177.150 177.584 -0.943 0.000 1.216 202 A CA 0.142 51.789 52.037 -0.651 0.000 0.864 202 A CB 0.010 18.413 19.000 -0.994 0.000 0.902 202 A HN 0.305 nan 8.150 nan 0.000 0.499 203 W N 0.000 121.299 121.300 -0.002 0.000 2.388 203 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 203 W CA 0.000 57.340 57.345 -0.009 0.000 1.226 203 W CB 0.000 29.448 29.460 -0.019 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535