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 3lte_1_G DATA FIRST_RESID 66 DATA SEQUENCE QSKRILVVDD DQAMAAAIER VLKRDHWQVE IAHNGFDAGI KLSTFEPAIM DATA SEQUENCE TLDLSMPKLD GLDVIRSLRQ NKVANQPKIL VVSGLDKAKL QQAVTEGADD DATA SEQUENCE YLEKPFDNDA LLDRIHDLVN E 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 66 Q HA 0.000 nan 4.340 nan 0.000 0.214 66 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 66 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 66 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 67 S N 1.397 117.091 115.700 -0.009 0.000 2.560 67 S HA 0.163 4.633 4.470 0.000 0.000 0.284 67 S C 0.280 174.889 174.600 0.016 0.000 1.327 67 S CA -0.149 58.033 58.200 -0.030 0.000 1.055 67 S CB 0.508 63.699 63.200 -0.015 0.000 0.868 67 S HN 0.231 nan 8.310 nan 0.000 0.506 68 K N 3.032 123.436 120.400 0.007 0.000 2.319 68 K HA 0.216 4.536 4.320 0.000 0.000 0.265 68 K C 0.019 176.804 176.600 0.308 0.000 1.000 68 K CA 0.173 56.553 56.287 0.154 0.000 0.943 68 K CB 0.348 33.006 32.500 0.264 0.000 0.950 68 K HN 0.623 nan 8.250 nan 0.000 0.485 69 R N 1.708 122.300 120.500 0.153 0.000 2.387 69 R HA 0.475 4.815 4.340 0.000 0.000 0.314 69 R C -0.269 176.064 176.300 0.055 0.000 0.958 69 R CA -0.609 55.498 56.100 0.011 0.000 0.846 69 R CB 1.194 31.140 30.300 -0.589 0.000 1.147 69 R HN 0.541 nan 8.270 nan 0.000 0.447 70 I N 3.896 124.626 120.570 0.267 0.000 2.418 70 I HA 0.268 4.438 4.170 0.000 0.000 0.287 70 I C -1.398 174.913 176.117 0.325 0.000 1.008 70 I CA -1.278 60.119 61.300 0.161 0.000 1.104 70 I CB 1.375 39.336 38.000 -0.065 0.000 1.264 70 I HN 0.457 nan 8.210 nan 0.000 0.438 71 L N 9.100 130.468 121.223 0.241 0.000 2.265 71 L HA 0.479 4.819 4.340 0.000 0.000 0.288 71 L C -1.050 175.840 176.870 0.032 0.000 1.058 71 L CA -0.113 54.832 54.840 0.175 0.000 0.809 71 L CB 1.356 43.529 42.059 0.189 0.000 1.179 71 L HN 0.402 nan 8.230 nan 0.000 0.429 72 V N 6.499 126.403 119.914 -0.016 0.000 2.364 72 V HA 0.356 4.476 4.120 0.000 0.000 0.272 72 V C -0.172 175.892 176.094 -0.050 0.000 1.036 72 V CA -0.560 61.718 62.300 -0.037 0.000 0.880 72 V CB 1.408 33.208 31.823 -0.038 0.000 0.991 72 V HN 0.533 nan 8.190 nan 0.000 0.460 73 V N 4.645 124.542 119.914 -0.029 0.000 2.334 73 V HA 0.601 4.721 4.120 0.000 0.000 0.281 73 V C -0.507 175.593 176.094 0.010 0.000 1.016 73 V CA -0.239 62.049 62.300 -0.020 0.000 0.832 73 V CB 1.383 33.200 31.823 -0.011 0.000 0.999 73 V HN 0.917 nan 8.190 nan 0.000 0.439 74 D N 2.688 123.109 120.400 0.034 0.000 2.836 74 D HA 0.159 4.799 4.640 0.000 0.000 0.215 74 D C 0.379 176.771 176.300 0.154 0.000 1.255 74 D CA -0.353 53.694 54.000 0.078 0.000 0.822 74 D CB 2.416 43.263 40.800 0.079 0.000 1.656 74 D HN 0.593 nan 8.370 nan 0.000 0.511 75 D N 1.152 121.627 120.400 0.124 0.000 2.277 75 D HA -0.130 4.510 4.640 0.000 0.000 0.208 75 D C 0.168 176.515 176.300 0.078 0.000 0.962 75 D CA 0.148 54.223 54.000 0.125 0.000 0.865 75 D CB 0.252 41.090 40.800 0.064 0.000 0.939 75 D HN 0.220 nan 8.370 nan 0.000 0.510 76 D N 1.138 121.583 120.400 0.075 0.000 2.352 76 D HA 0.016 4.657 4.640 0.000 0.000 0.245 76 D C 1.173 177.511 176.300 0.062 0.000 1.224 76 D CA -0.061 53.963 54.000 0.041 0.000 0.879 76 D CB 1.122 41.946 40.800 0.039 0.000 1.057 76 D HN 0.097 nan 8.370 nan 0.000 0.491 77 Q N 2.644 122.449 119.800 0.009 0.000 2.172 77 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 77 Q C 1.757 177.786 176.000 0.049 0.000 0.964 77 Q CA 1.123 56.950 55.803 0.041 0.000 0.855 77 Q CB 0.048 28.729 28.738 -0.096 0.000 0.918 77 Q HN 0.583 nan 8.270 nan 0.000 0.444 78 A N 1.137 123.968 122.820 0.019 0.000 1.873 78 A HA -0.199 4.121 4.320 0.000 0.000 0.215 78 A C 2.088 179.685 177.584 0.022 0.000 1.186 78 A CA 1.522 53.568 52.037 0.015 0.000 0.616 78 A CB -0.400 18.601 19.000 0.001 0.000 0.823 78 A HN 0.293 nan 8.150 nan 0.000 0.442 79 M N 0.231 119.848 119.600 0.029 0.000 2.099 79 M HA 0.037 4.517 4.480 0.000 0.000 0.262 79 M C 2.166 178.497 176.300 0.052 0.000 1.067 79 M CA 1.704 57.025 55.300 0.035 0.000 1.124 79 M CB -0.708 31.918 32.600 0.044 0.000 1.353 79 M HN 0.359 nan 8.290 nan 0.000 0.410 80 A N -0.265 122.596 122.820 0.069 0.000 1.933 80 A HA 0.020 4.340 4.320 0.000 0.000 0.218 80 A C 2.360 179.973 177.584 0.048 0.000 1.175 80 A CA 2.089 54.166 52.037 0.066 0.000 0.628 80 A CB -1.420 17.639 19.000 0.099 0.000 0.814 80 A HN 0.639 nan 8.150 nan 0.000 0.444 81 A N -0.116 122.736 122.820 0.052 0.000 1.877 81 A HA 0.169 4.489 4.320 0.000 0.000 0.216 81 A C 2.526 180.124 177.584 0.024 0.000 1.186 81 A CA 2.076 54.133 52.037 0.035 0.000 0.620 81 A CB -1.076 17.944 19.000 0.033 0.000 0.822 81 A HN 1.080 nan 8.150 nan 0.000 0.443 82 A N -0.040 122.792 122.820 0.021 0.000 1.908 82 A HA -0.127 4.193 4.320 0.000 0.000 0.218 82 A C 2.128 179.725 177.584 0.022 0.000 1.181 82 A CA 1.674 53.718 52.037 0.013 0.000 0.627 82 A CB -0.640 18.359 19.000 -0.001 0.000 0.818 82 A HN 0.512 nan 8.150 nan 0.000 0.445 83 I N -0.756 119.836 120.570 0.036 0.000 2.202 83 I HA -0.249 3.921 4.170 0.000 0.000 0.242 83 I C 2.549 178.682 176.117 0.028 0.000 1.091 83 I CA 1.719 63.047 61.300 0.047 0.000 1.368 83 I CB -0.372 37.664 38.000 0.060 0.000 1.058 83 I HN 0.559 nan 8.210 nan 0.000 0.410 84 E N 1.408 121.620 120.200 0.021 0.000 2.070 84 E HA -0.316 4.034 4.350 0.000 0.000 0.197 84 E C 2.392 179.010 176.600 0.030 0.000 1.004 84 E CA 1.522 57.933 56.400 0.019 0.000 0.805 84 E CB -0.078 29.626 29.700 0.007 0.000 0.744 84 E HN 0.281 nan 8.360 nan 0.000 0.451 85 R N -0.075 120.440 120.500 0.024 0.000 2.091 85 R HA -0.141 4.199 4.340 0.000 0.000 0.238 85 R C 2.359 178.676 176.300 0.028 0.000 1.136 85 R CA 1.572 57.684 56.100 0.021 0.000 0.959 85 R CB -0.148 30.160 30.300 0.013 0.000 0.856 85 R HN 0.141 nan 8.270 nan 0.000 0.437 86 V N 1.187 121.122 119.914 0.035 0.000 2.343 86 V HA -0.250 3.870 4.120 0.000 0.000 0.247 86 V C 2.267 178.410 176.094 0.081 0.000 1.051 86 V CA 1.691 64.020 62.300 0.049 0.000 1.036 86 V CB -0.379 31.474 31.823 0.050 0.000 0.654 86 V HN 0.335 nan 8.190 nan 0.000 0.451 87 L N -0.819 120.453 121.223 0.082 0.000 2.156 87 L HA -0.083 4.257 4.340 0.000 0.000 0.208 87 L C 2.669 179.693 176.870 0.257 0.000 1.095 87 L CA 1.149 56.089 54.840 0.167 0.000 0.770 87 L CB -0.635 41.453 42.059 0.047 0.000 0.914 87 L HN 0.214 nan 8.230 nan 0.000 0.439 88 K N 0.152 120.626 120.400 0.122 0.000 2.026 88 K HA -0.130 4.190 4.320 0.000 0.000 0.208 88 K C 2.208 178.777 176.600 -0.053 0.000 1.048 88 K CA 1.058 57.381 56.287 0.060 0.000 0.929 88 K CB -0.322 32.195 32.500 0.028 0.000 0.713 88 K HN 0.207 nan 8.250 nan 0.000 0.439 89 R N 1.040 121.509 120.500 -0.052 0.000 2.117 89 R HA -0.167 4.173 4.340 0.000 0.000 0.243 89 R C 1.186 177.334 176.300 -0.254 0.000 1.143 89 R CA 1.547 57.565 56.100 -0.136 0.000 0.968 89 R CB -0.354 29.927 30.300 -0.031 0.000 0.863 89 R HN 0.227 nan 8.270 nan 0.000 0.444 90 D N -1.037 119.355 120.400 -0.014 0.000 2.319 90 D HA -0.015 4.626 4.640 0.000 0.000 0.230 90 D C -0.684 175.631 176.300 0.024 0.000 1.094 90 D CA 0.070 54.157 54.000 0.145 0.000 0.856 90 D CB -0.068 41.003 40.800 0.451 0.000 0.915 90 D HN 0.277 nan 8.370 nan 0.000 0.517 91 H N -2.988 116.068 119.070 -0.024 0.000 2.880 91 H HA -0.159 4.397 4.556 0.000 0.000 0.304 91 H C -0.934 174.204 175.328 -0.317 0.000 1.259 91 H CA 0.582 56.535 56.048 -0.157 0.000 1.153 91 H CB -2.240 27.403 29.762 -0.198 0.000 1.395 91 H HN 0.247 nan 8.280 nan 0.000 0.420 92 W N 0.722 122.077 121.300 0.091 0.000 2.512 92 W HA 0.470 5.131 4.660 0.000 0.000 0.335 92 W C 0.287 176.860 176.519 0.091 0.000 1.088 92 W CA -0.788 56.606 57.345 0.081 0.000 1.236 92 W CB 0.842 30.330 29.460 0.047 0.000 1.307 92 W HN 0.123 nan 8.180 nan 0.000 0.567 93 Q N 1.533 121.544 119.800 0.351 0.000 2.286 93 Q HA 0.413 4.753 4.340 0.000 0.000 0.257 93 Q C -0.690 175.556 176.000 0.411 0.000 0.941 93 Q CA -0.342 55.657 55.803 0.327 0.000 0.912 93 Q CB 1.450 30.396 28.738 0.347 0.000 1.192 93 Q HN 0.268 nan 8.270 nan 0.000 0.410 94 V N 2.416 122.455 119.914 0.209 0.000 2.604 94 V HA 0.443 4.563 4.120 0.000 0.000 0.305 94 V C -0.385 175.568 176.094 -0.235 0.000 1.043 94 V CA -0.797 61.547 62.300 0.075 0.000 0.888 94 V CB 2.048 33.899 31.823 0.047 0.000 0.995 94 V HN 0.745 nan 8.190 nan 0.000 0.429 95 E N 3.198 123.141 120.200 -0.428 0.000 2.317 95 E HA 0.647 4.997 4.350 0.000 0.000 0.270 95 E C -1.487 174.941 176.600 -0.286 0.000 0.885 95 E CA -0.763 55.313 56.400 -0.539 0.000 0.760 95 E CB 3.154 32.208 29.700 -1.076 0.000 1.227 95 E HN 0.539 nan 8.360 nan 0.000 0.434 96 I N 1.490 121.907 120.570 -0.255 0.000 2.493 96 I HA 0.563 4.733 4.170 0.000 0.000 0.298 96 I C -0.478 175.444 176.117 -0.324 0.000 0.998 96 I CA -0.675 60.469 61.300 -0.259 0.000 1.137 96 I CB 1.829 39.666 38.000 -0.273 0.000 1.310 96 I HN 0.452 nan 8.210 nan 0.000 0.445 97 A N 4.366 127.009 122.820 -0.296 0.000 2.356 97 A HA 0.530 4.850 4.320 0.000 0.000 0.310 97 A C -0.160 177.280 177.584 -0.240 0.000 1.075 97 A CA -0.534 51.355 52.037 -0.246 0.000 0.746 97 A CB 0.557 19.494 19.000 -0.105 0.000 1.221 97 A HN 0.818 nan 8.150 nan 0.000 0.443 98 H N 1.170 120.249 119.070 0.015 0.000 2.575 98 H HA 0.091 4.647 4.556 0.000 0.000 0.267 98 H C -0.081 175.264 175.328 0.028 0.000 0.966 98 H CA 1.078 57.137 56.048 0.018 0.000 1.165 98 H CB 0.354 30.125 29.762 0.016 0.000 1.433 98 H HN 0.861 nan 8.280 nan 0.000 0.544 99 N N -1.966 116.809 118.700 0.125 0.000 2.610 99 N HA 0.247 4.987 4.740 0.000 0.000 0.264 99 N C 1.181 176.745 175.510 0.090 0.000 1.348 99 N CA -0.253 52.863 53.050 0.109 0.000 0.819 99 N CB 0.710 39.273 38.487 0.127 0.000 1.521 99 N HN -0.146 nan 8.380 nan 0.000 0.497 100 G N 0.127 108.982 108.800 0.092 0.000 2.491 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 100 G C 0.876 175.832 174.900 0.092 0.000 1.180 100 G CA 0.885 46.033 45.100 0.080 0.000 0.774 100 G HN 0.536 nan 8.290 nan 0.000 0.562 101 F N 1.537 121.495 119.950 0.014 0.000 2.095 101 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 101 F C 2.297 178.104 175.800 0.011 0.000 1.104 101 F CA 2.150 60.158 58.000 0.013 0.000 1.232 101 F CB -0.207 38.801 39.000 0.013 0.000 0.987 101 F HN 0.251 nan 8.300 nan 0.000 0.475 102 D N -0.025 120.449 120.400 0.123 0.000 2.178 102 D HA -0.140 4.500 4.640 0.000 0.000 0.202 102 D C 2.183 178.440 176.300 -0.070 0.000 0.974 102 D CA 1.240 55.255 54.000 0.024 0.000 0.841 102 D CB -0.231 40.621 40.800 0.087 0.000 0.953 102 D HN 0.325 nan 8.370 nan 0.000 0.478 103 A N 0.052 122.844 122.820 -0.048 0.000 1.877 103 A HA 0.015 4.335 4.320 0.000 0.000 0.216 103 A C 2.389 179.924 177.584 -0.082 0.000 1.186 103 A CA 1.941 53.947 52.037 -0.050 0.000 0.620 103 A CB -1.354 17.632 19.000 -0.023 0.000 0.822 103 A HN 0.350 nan 8.150 nan 0.000 0.443 104 G N -0.006 108.713 108.800 -0.135 0.000 2.440 104 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 104 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 104 G C 1.379 176.147 174.900 -0.220 0.000 1.154 104 G CA 1.192 46.187 45.100 -0.174 0.000 0.767 104 G HN 0.354 nan 8.290 nan 0.000 0.552 105 I N 0.931 121.302 120.570 -0.333 0.000 2.202 105 I HA -0.066 4.104 4.170 0.000 0.000 0.242 105 I C 2.557 178.611 176.117 -0.105 0.000 1.091 105 I CA 1.177 62.316 61.300 -0.269 0.000 1.368 105 I CB -0.929 36.872 38.000 -0.332 0.000 1.058 105 I HN 0.196 nan 8.210 nan 0.000 0.410 106 K N 0.370 120.732 120.400 -0.064 0.000 2.211 106 K HA -0.070 4.250 4.320 0.000 0.000 0.203 106 K C 2.149 178.801 176.600 0.086 0.000 1.050 106 K CA 0.692 57.000 56.287 0.035 0.000 0.945 106 K CB -0.106 32.408 32.500 0.024 0.000 0.732 106 K HN 0.268 nan 8.250 nan 0.000 0.451 107 L N 0.488 121.722 121.223 0.018 0.000 2.081 107 L HA -0.255 4.085 4.340 0.000 0.000 0.212 107 L C 2.166 179.031 176.870 -0.008 0.000 1.080 107 L CA 1.280 56.122 54.840 0.004 0.000 0.754 107 L CB -0.233 41.810 42.059 -0.026 0.000 0.893 107 L HN 0.138 nan 8.230 nan 0.000 0.433 108 S N -1.499 114.192 115.700 -0.016 0.000 2.404 108 S HA -0.096 4.374 4.470 0.000 0.000 0.223 108 S C 1.984 176.588 174.600 0.007 0.000 1.040 108 S CA 1.252 59.443 58.200 -0.016 0.000 0.957 108 S CB -0.033 63.150 63.200 -0.029 0.000 0.826 108 S HN 0.594 nan 8.310 nan 0.000 0.491 109 T N 0.067 114.640 114.554 0.031 0.000 2.770 109 T HA 0.034 4.384 4.350 0.000 0.000 0.263 109 T C 1.541 176.320 174.700 0.131 0.000 1.039 109 T CA 0.807 62.944 62.100 0.063 0.000 1.142 109 T CB -0.500 68.402 68.868 0.057 0.000 0.868 109 T HN 0.292 nan 8.240 nan 0.000 0.435 110 F N 1.901 121.838 119.950 -0.022 0.000 2.473 110 F HA 0.351 4.878 4.527 -0.000 0.000 0.294 110 F C 0.885 176.680 175.800 -0.007 0.000 1.103 110 F CA -0.157 57.836 58.000 -0.012 0.000 1.442 110 F CB -0.369 38.622 39.000 -0.016 0.000 1.097 110 F HN 0.309 nan 8.300 nan 0.000 0.547 111 E N 1.320 121.459 120.200 -0.102 0.000 2.291 111 E HA -0.178 4.172 4.350 0.000 0.000 0.181 111 E C -2.453 173.945 176.600 -0.337 0.000 1.480 111 E CA -0.116 56.176 56.400 -0.179 0.000 0.674 111 E CB -0.873 28.748 29.700 -0.132 0.000 1.108 111 E HN 0.183 nan 8.360 nan 0.000 0.357 112 P HA 0.102 nan 4.420 nan 0.000 0.277 112 P C 0.258 177.462 177.300 -0.160 0.000 1.240 112 P CA 0.360 63.270 63.100 -0.318 0.000 0.798 112 P CB 1.559 33.203 31.700 -0.093 0.000 0.979 113 A N 3.188 125.935 122.820 -0.122 0.000 1.929 113 A HA 0.081 4.401 4.320 0.000 0.000 0.216 113 A C 1.114 178.663 177.584 -0.058 0.000 1.176 113 A CA 1.108 53.110 52.037 -0.057 0.000 0.628 113 A CB -0.628 18.375 19.000 0.005 0.000 0.816 113 A HN 0.583 nan 8.150 nan 0.000 0.444 114 I N -1.218 119.308 120.570 -0.074 0.000 2.582 114 I HA 0.416 4.586 4.170 0.000 0.000 0.292 114 I C -0.498 175.581 176.117 -0.064 0.000 1.066 114 I CA -0.327 60.918 61.300 -0.091 0.000 1.053 114 I CB 2.145 40.045 38.000 -0.167 0.000 1.241 114 I HN 0.211 nan 8.210 nan 0.000 0.421 115 M N 5.521 125.088 119.600 -0.055 0.000 2.227 115 M HA 0.452 4.933 4.480 0.000 0.000 0.335 115 M C -0.491 175.774 176.300 -0.058 0.000 1.053 115 M CA -0.332 54.946 55.300 -0.036 0.000 0.973 115 M CB 1.591 34.179 32.600 -0.020 0.000 1.623 115 M HN 0.778 nan 8.290 nan 0.000 0.434 116 T N 2.873 117.391 114.554 -0.061 0.000 2.845 116 T HA 0.604 4.954 4.350 0.000 0.000 0.288 116 T C -0.848 173.828 174.700 -0.041 0.000 0.980 116 T CA -0.803 61.255 62.100 -0.070 0.000 1.071 116 T CB 1.377 70.192 68.868 -0.088 0.000 0.941 116 T HN 0.632 nan 8.240 nan 0.000 0.487 117 L N 2.769 123.971 121.223 -0.036 0.000 2.441 117 L HA 0.463 4.803 4.340 0.000 0.000 0.270 117 L C -0.769 176.098 176.870 -0.005 0.000 0.973 117 L CA -0.502 54.329 54.840 -0.015 0.000 0.842 117 L CB 1.743 43.794 42.059 -0.014 0.000 1.239 117 L HN 0.868 nan 8.230 nan 0.000 0.406 118 D N 4.425 124.832 120.400 0.013 0.000 2.351 118 D HA 0.142 4.782 4.640 0.000 0.000 0.251 118 D C 0.704 177.020 176.300 0.026 0.000 1.137 118 D CA -0.139 53.878 54.000 0.028 0.000 0.879 118 D CB 1.269 42.097 40.800 0.047 0.000 1.181 118 D HN 0.705 nan 8.370 nan 0.000 0.448 119 L N 2.401 123.641 121.223 0.027 0.000 2.591 119 L HA 0.020 4.360 4.340 0.000 0.000 0.228 119 L C 1.144 178.028 176.870 0.024 0.000 1.133 119 L CA 0.231 55.083 54.840 0.021 0.000 0.880 119 L CB 0.188 42.257 42.059 0.016 0.000 1.033 119 L HN 0.209 nan 8.230 nan 0.000 0.450 120 S N 0.279 115.998 115.700 0.032 0.000 2.562 120 S HA 0.361 4.831 4.470 0.000 0.000 0.246 120 S C 0.380 174.998 174.600 0.030 0.000 1.056 120 S CA -0.310 57.908 58.200 0.030 0.000 1.042 120 S CB 0.081 63.303 63.200 0.036 0.000 0.822 120 S HN 0.189 nan 8.310 nan 0.000 0.465 121 M N 3.283 122.901 119.600 0.030 0.000 2.108 121 M HA 0.244 4.724 4.480 0.000 0.000 0.347 121 M C -1.560 174.755 176.300 0.026 0.000 1.326 121 M CA -2.121 53.198 55.300 0.032 0.000 1.126 121 M CB 0.862 33.485 32.600 0.037 0.000 1.606 121 M HN -0.071 nan 8.290 nan 0.000 0.462 122 P HA -0.126 nan 4.420 nan 0.000 0.222 122 P C 0.262 177.573 177.300 0.019 0.000 1.147 122 P CA 1.322 64.433 63.100 0.018 0.000 0.790 122 P CB 0.168 31.876 31.700 0.014 0.000 0.780 123 K N -1.215 119.200 120.400 0.024 0.000 2.387 123 K HA 0.236 4.556 4.320 0.000 0.000 0.203 123 K C -0.116 176.504 176.600 0.032 0.000 1.030 123 K CA -0.318 55.985 56.287 0.026 0.000 1.099 123 K CB 0.555 33.071 32.500 0.028 0.000 0.863 123 K HN 0.002 nan 8.250 nan 0.000 0.529 124 L N 1.661 122.902 121.223 0.031 0.000 2.457 124 L HA 0.252 4.592 4.340 0.000 0.000 0.266 124 L C -1.306 175.578 176.870 0.023 0.000 0.979 124 L CA -0.516 54.342 54.840 0.031 0.000 0.857 124 L CB 1.475 43.556 42.059 0.036 0.000 1.213 124 L HN -0.012 nan 8.230 nan 0.000 0.418 125 D N 3.278 123.690 120.400 0.020 0.000 2.342 125 D HA 0.103 4.743 4.640 0.000 0.000 0.260 125 D C 1.093 177.400 176.300 0.012 0.000 1.278 125 D CA 0.669 54.678 54.000 0.014 0.000 0.910 125 D CB 1.651 42.458 40.800 0.012 0.000 1.079 125 D HN 0.827 nan 8.370 nan 0.000 0.496 126 G N 3.942 112.748 108.800 0.010 0.000 2.442 126 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 126 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 126 G C 1.479 176.379 174.900 0.001 0.000 1.141 126 G CA 0.261 45.365 45.100 0.006 0.000 0.763 126 G HN 0.489 nan 8.290 nan 0.000 0.554 127 L N 1.154 122.377 121.223 -0.000 0.000 2.083 127 L HA -0.021 4.319 4.340 0.000 0.000 0.209 127 L C 2.328 179.198 176.870 -0.001 0.000 1.083 127 L CA 1.443 56.282 54.840 -0.003 0.000 0.752 127 L CB -0.627 41.430 42.059 -0.004 0.000 0.899 127 L HN 0.154 nan 8.230 nan 0.000 0.433 128 D N -1.008 119.394 120.400 0.003 0.000 2.149 128 D HA -0.096 4.544 4.640 0.000 0.000 0.201 128 D C 2.388 178.690 176.300 0.004 0.000 0.972 128 D CA 0.911 54.914 54.000 0.005 0.000 0.835 128 D CB 0.045 40.850 40.800 0.009 0.000 0.966 128 D HN 0.135 nan 8.370 nan 0.000 0.476 129 V N 1.620 121.536 119.914 0.004 0.000 2.255 129 V HA -0.251 3.869 4.120 0.000 0.000 0.247 129 V C 2.566 178.658 176.094 -0.004 0.000 1.051 129 V CA 1.344 63.644 62.300 0.001 0.000 1.018 129 V CB -0.436 31.387 31.823 0.001 0.000 0.641 129 V HN 0.157 nan 8.190 nan 0.000 0.445 130 I N -0.564 120.003 120.570 -0.005 0.000 2.179 130 I HA -0.251 3.919 4.170 0.000 0.000 0.242 130 I C 2.728 178.841 176.117 -0.007 0.000 1.088 130 I CA 1.799 63.094 61.300 -0.008 0.000 1.357 130 I CB -0.497 37.498 38.000 -0.009 0.000 1.051 130 I HN 0.184 nan 8.210 nan 0.000 0.409 131 R N 0.495 120.992 120.500 -0.005 0.000 2.083 131 R HA -0.207 4.133 4.340 0.000 0.000 0.237 131 R C 2.571 178.868 176.300 -0.004 0.000 1.137 131 R CA 2.021 58.119 56.100 -0.004 0.000 0.951 131 R CB -0.282 30.016 30.300 -0.003 0.000 0.851 131 R HN 0.259 nan 8.270 nan 0.000 0.434 132 S N -0.039 115.660 115.700 -0.002 0.000 2.402 132 S HA -0.098 4.372 4.470 0.000 0.000 0.229 132 S C 1.808 176.405 174.600 -0.005 0.000 1.021 132 S CA 0.831 59.030 58.200 -0.002 0.000 0.974 132 S CB -0.156 63.045 63.200 0.002 0.000 0.800 132 S HN 0.310 nan 8.310 nan 0.000 0.484 133 L N 1.935 123.153 121.223 -0.008 0.000 2.072 133 L HA 0.207 4.548 4.340 0.000 0.000 0.205 133 L C 2.507 179.371 176.870 -0.011 0.000 1.079 133 L CA 1.595 56.428 54.840 -0.012 0.000 0.752 133 L CB -0.671 41.380 42.059 -0.014 0.000 0.906 133 L HN 0.165 nan 8.230 nan 0.000 0.436 134 R N -0.734 119.760 120.500 -0.010 0.000 2.115 134 R HA -0.066 4.274 4.340 0.000 0.000 0.226 134 R C 2.129 178.424 176.300 -0.007 0.000 1.100 134 R CA 1.145 57.240 56.100 -0.009 0.000 0.980 134 R CB -0.296 29.999 30.300 -0.009 0.000 0.875 134 R HN 0.582 nan 8.270 nan 0.000 0.445 135 Q N -0.005 119.791 119.800 -0.006 0.000 2.089 135 Q HA -0.007 4.333 4.340 0.000 0.000 0.195 135 Q C 0.691 176.688 176.000 -0.004 0.000 0.963 135 Q CA 0.866 56.666 55.803 -0.005 0.000 0.834 135 Q CB 0.038 28.774 28.738 -0.003 0.000 0.906 135 Q HN 0.353 nan 8.270 nan 0.000 0.452 136 N N 1.124 119.821 118.700 -0.005 0.000 2.441 136 N HA 0.029 4.769 4.740 0.000 0.000 0.225 136 N C -0.954 174.553 175.510 -0.006 0.000 1.208 136 N CA 0.034 53.081 53.050 -0.004 0.000 0.847 136 N CB 0.141 38.626 38.487 -0.003 0.000 1.121 136 N HN 0.073 nan 8.380 nan 0.000 0.479 137 K N -1.005 119.391 120.400 -0.006 0.000 3.035 137 K HA -0.167 4.153 4.320 0.000 0.000 0.262 137 K C -0.787 175.808 176.600 -0.009 0.000 1.024 137 K CA 0.175 56.458 56.287 -0.007 0.000 0.748 137 K CB -2.013 30.484 32.500 -0.005 0.000 1.247 137 K HN 0.077 nan 8.250 nan 0.000 0.482 138 V N 0.910 120.817 119.914 -0.011 0.000 2.508 138 V HA 0.270 4.391 4.120 0.000 0.000 0.281 138 V C 1.113 177.198 176.094 -0.015 0.000 1.041 138 V CA 0.001 62.292 62.300 -0.014 0.000 1.016 138 V CB 1.113 32.925 31.823 -0.018 0.000 0.984 138 V HN 0.393 nan 8.190 nan 0.000 0.478 139 A N 5.017 127.828 122.820 -0.015 0.000 2.425 139 A HA 0.370 4.690 4.320 0.000 0.000 0.249 139 A C 0.908 178.479 177.584 -0.020 0.000 1.084 139 A CA -0.283 51.745 52.037 -0.016 0.000 0.781 139 A CB -0.272 18.719 19.000 -0.014 0.000 1.019 139 A HN 1.080 nan 8.150 nan 0.000 0.490 140 N N 1.048 119.735 118.700 -0.021 0.000 2.681 140 N HA -0.141 4.599 4.740 0.000 0.000 0.259 140 N C -0.582 174.911 175.510 -0.029 0.000 1.066 140 N CA 0.945 53.980 53.050 -0.026 0.000 0.717 140 N CB -0.998 37.471 38.487 -0.031 0.000 0.885 140 N HN 0.870 nan 8.380 nan 0.000 0.547 141 Q N 0.662 120.447 119.800 -0.025 0.000 2.332 141 Q HA 0.253 4.593 4.340 0.000 0.000 0.263 141 Q C -1.550 174.432 176.000 -0.029 0.000 0.979 141 Q CA -0.896 54.891 55.803 -0.026 0.000 0.885 141 Q CB 0.681 29.406 28.738 -0.020 0.000 1.218 141 Q HN 0.278 nan 8.270 nan 0.000 0.405 142 P HA 0.152 nan 4.420 nan 0.000 0.278 142 P C -0.998 176.281 177.300 -0.035 0.000 1.266 142 P CA -0.562 62.515 63.100 -0.038 0.000 0.807 142 P CB 0.830 32.505 31.700 -0.041 0.000 1.094 143 K N 1.174 121.550 120.400 -0.040 0.000 2.298 143 K HA 0.350 4.670 4.320 0.000 0.000 0.280 143 K C 0.185 176.756 176.600 -0.049 0.000 1.032 143 K CA -0.194 56.068 56.287 -0.041 0.000 0.958 143 K CB 0.215 32.687 32.500 -0.048 0.000 0.978 143 K HN 0.450 nan 8.250 nan 0.000 0.472 144 I N 3.511 124.056 120.570 -0.041 0.000 2.330 144 I HA 0.122 4.292 4.170 0.000 0.000 0.289 144 I C -0.362 175.726 176.117 -0.048 0.000 1.001 144 I CA -1.058 60.217 61.300 -0.041 0.000 1.193 144 I CB 1.034 39.017 38.000 -0.027 0.000 1.345 144 I HN 0.214 nan 8.210 nan 0.000 0.461 145 L N 8.684 129.864 121.223 -0.071 0.000 2.262 145 L HA 0.457 4.797 4.340 0.000 0.000 0.288 145 L C -0.441 176.384 176.870 -0.076 0.000 1.035 145 L CA -0.186 54.600 54.840 -0.090 0.000 0.820 145 L CB 1.249 43.219 42.059 -0.148 0.000 1.204 145 L HN 0.306 nan 8.230 nan 0.000 0.424 146 V N 5.993 125.884 119.914 -0.038 0.000 2.607 146 V HA 0.366 4.486 4.120 0.000 0.000 0.289 146 V C -0.245 175.830 176.094 -0.032 0.000 1.053 146 V CA -0.450 61.841 62.300 -0.016 0.000 0.996 146 V CB 1.930 33.763 31.823 0.017 0.000 0.995 146 V HN 0.504 nan 8.190 nan 0.000 0.476 147 V N 5.388 125.285 119.914 -0.028 0.000 2.328 147 V HA 0.502 4.622 4.120 0.000 0.000 0.278 147 V C 0.210 176.331 176.094 0.044 0.000 1.021 147 V CA 0.177 62.461 62.300 -0.026 0.000 0.838 147 V CB 1.227 33.045 31.823 -0.007 0.000 0.999 147 V HN 0.940 nan 8.190 nan 0.000 0.447 148 S N 3.283 119.031 115.700 0.080 0.000 2.855 148 S HA 0.986 5.456 4.470 0.000 0.000 0.308 148 S C 0.543 175.209 174.600 0.111 0.000 1.077 148 S CA 0.440 58.691 58.200 0.085 0.000 0.896 148 S CB 1.886 65.132 63.200 0.077 0.000 1.339 148 S HN 1.145 nan 8.310 nan 0.000 0.602 149 G N 0.075 108.926 108.800 0.085 0.000 1.924 149 G HA2 -0.058 3.902 3.960 0.000 0.000 0.077 149 G HA3 -0.058 3.902 3.960 0.000 0.000 0.077 149 G C 0.502 175.433 174.900 0.052 0.000 1.448 149 G CA 0.199 45.353 45.100 0.089 0.000 1.087 149 G HN 0.973 nan 8.290 nan 0.000 0.304 150 L N 0.644 121.893 121.223 0.043 0.000 1.988 150 L HA 0.342 4.682 4.340 0.000 0.000 0.207 150 L C 1.117 177.996 176.870 0.015 0.000 1.071 150 L CA 1.846 56.702 54.840 0.027 0.000 0.744 150 L CB -0.871 41.204 42.059 0.026 0.000 0.893 150 L HN 0.237 nan 8.230 nan 0.000 0.433 151 D N 0.693 121.100 120.400 0.011 0.000 2.359 151 D HA 0.072 4.712 4.640 0.000 0.000 0.250 151 D C 0.636 176.928 176.300 -0.013 0.000 1.264 151 D CA 0.221 54.221 54.000 -0.000 0.000 0.911 151 D CB 0.796 41.597 40.800 0.001 0.000 1.056 151 D HN 0.296 nan 8.370 nan 0.000 0.499 152 K N 2.263 122.651 120.400 -0.019 0.000 2.356 152 K HA 0.108 4.428 4.320 0.000 0.000 0.195 152 K C 1.629 178.200 176.600 -0.049 0.000 1.037 152 K CA 0.196 56.459 56.287 -0.040 0.000 1.014 152 K CB 0.497 32.977 32.500 -0.034 0.000 0.815 152 K HN 0.318 nan 8.250 nan 0.000 0.507 153 A N 1.840 124.640 122.820 -0.034 0.000 1.929 153 A HA -0.161 4.159 4.320 0.000 0.000 0.216 153 A C 2.068 179.631 177.584 -0.036 0.000 1.176 153 A CA 1.470 53.487 52.037 -0.033 0.000 0.628 153 A CB -0.167 18.820 19.000 -0.022 0.000 0.816 153 A HN 0.085 nan 8.150 nan 0.000 0.444 154 K N -0.564 119.817 120.400 -0.031 0.000 2.097 154 K HA -0.052 4.268 4.320 0.000 0.000 0.205 154 K C 1.731 178.306 176.600 -0.043 0.000 1.050 154 K CA 1.101 57.371 56.287 -0.028 0.000 0.938 154 K CB -0.385 32.106 32.500 -0.016 0.000 0.718 154 K HN 0.304 nan 8.250 nan 0.000 0.442 155 L N 1.068 122.252 121.223 -0.065 0.000 2.012 155 L HA -0.201 4.139 4.340 0.000 0.000 0.210 155 L C 1.967 178.765 176.870 -0.120 0.000 1.073 155 L CA 1.832 56.606 54.840 -0.111 0.000 0.748 155 L CB -0.656 41.294 42.059 -0.182 0.000 0.891 155 L HN 0.285 nan 8.230 nan 0.000 0.431 156 Q N -0.878 118.859 119.800 -0.104 0.000 2.124 156 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 156 Q C 2.255 178.219 176.000 -0.060 0.000 0.977 156 Q CA 1.638 57.388 55.803 -0.088 0.000 0.850 156 Q CB -0.379 28.317 28.738 -0.070 0.000 0.901 156 Q HN 0.561 nan 8.270 nan 0.000 0.429 157 Q N 0.557 120.328 119.800 -0.047 0.000 2.172 157 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 157 Q C 1.846 177.827 176.000 -0.031 0.000 0.964 157 Q CA 1.479 57.262 55.803 -0.033 0.000 0.855 157 Q CB -0.349 28.375 28.738 -0.025 0.000 0.918 157 Q HN 0.340 nan 8.270 nan 0.000 0.444 158 A N -0.694 122.104 122.820 -0.037 0.000 1.902 158 A HA -0.113 4.207 4.320 0.000 0.000 0.217 158 A C 2.234 179.800 177.584 -0.030 0.000 1.181 158 A CA 1.586 53.605 52.037 -0.030 0.000 0.623 158 A CB -0.759 18.224 19.000 -0.030 0.000 0.818 158 A HN 0.251 nan 8.150 nan 0.000 0.443 159 V N -0.238 119.649 119.914 -0.044 0.000 2.307 159 V HA -0.225 3.895 4.120 0.000 0.000 0.245 159 V C 2.748 178.826 176.094 -0.027 0.000 1.045 159 V CA 2.471 64.749 62.300 -0.037 0.000 1.024 159 V CB -1.282 30.505 31.823 -0.061 0.000 0.651 159 V HN 0.607 nan 8.190 nan 0.000 0.449 160 T N -0.598 113.938 114.554 -0.029 0.000 2.759 160 T HA -0.248 4.102 4.350 0.000 0.000 0.269 160 T C 1.885 176.576 174.700 -0.016 0.000 1.042 160 T CA 1.815 63.902 62.100 -0.022 0.000 1.140 160 T CB -0.234 68.621 68.868 -0.022 0.000 0.864 160 T HN 0.402 nan 8.240 nan 0.000 0.455 161 E N 0.236 120.426 120.200 -0.017 0.000 2.208 161 E HA 0.107 4.457 4.350 0.000 0.000 0.193 161 E C 1.442 178.035 176.600 -0.011 0.000 0.988 161 E CA 0.881 57.274 56.400 -0.013 0.000 0.828 161 E CB -0.158 29.535 29.700 -0.012 0.000 0.763 161 E HN 0.566 nan 8.360 nan 0.000 0.478 162 G N -1.438 107.355 108.800 -0.012 0.000 2.161 162 G HA2 -0.036 3.925 3.960 0.000 0.000 0.140 162 G HA3 -0.036 3.925 3.960 0.000 0.000 0.140 162 G C 0.059 174.954 174.900 -0.009 0.000 1.040 162 G CA -0.220 44.874 45.100 -0.010 0.000 0.735 162 G HN 0.435 nan 8.290 nan 0.000 0.496 163 A N 0.186 123.001 122.820 -0.009 0.000 2.462 163 A HA 0.562 4.882 4.320 0.000 0.000 0.243 163 A C 1.105 178.691 177.584 0.003 0.000 1.076 163 A CA 0.714 52.749 52.037 -0.005 0.000 0.773 163 A CB 0.375 19.375 19.000 -0.000 0.000 1.010 163 A HN 0.193 nan 8.150 nan 0.000 0.493 164 D N 0.055 120.455 120.400 -0.001 0.000 2.240 164 D HA 0.048 4.688 4.640 0.000 0.000 0.206 164 D C -0.087 176.222 176.300 0.015 0.000 0.963 164 D CA 1.117 55.117 54.000 -0.000 0.000 0.863 164 D CB 0.409 41.200 40.800 -0.015 0.000 0.973 164 D HN 0.659 nan 8.370 nan 0.000 0.501 165 D N -1.808 118.605 120.400 0.021 0.000 2.692 165 D HA 0.210 4.850 4.640 0.000 0.000 0.303 165 D C -1.523 174.836 176.300 0.097 0.000 1.278 165 D CA -0.687 53.346 54.000 0.055 0.000 0.852 165 D CB 1.232 42.012 40.800 -0.034 0.000 1.375 165 D HN -0.027 nan 8.370 nan 0.000 0.453 166 Y N -0.940 119.303 120.300 -0.094 0.000 2.609 166 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 166 Y C -1.723 174.077 175.900 -0.167 0.000 1.058 166 Y CA -1.080 56.950 58.100 -0.117 0.000 1.055 166 Y CB 1.238 39.650 38.460 -0.080 0.000 1.292 166 Y HN 0.264 nan 8.280 nan 0.000 0.476 167 L N 2.211 123.278 121.223 -0.261 0.000 2.386 167 L HA 0.512 4.852 4.340 0.000 0.000 0.271 167 L C -0.872 175.954 176.870 -0.073 0.000 0.993 167 L CA -0.746 53.828 54.840 -0.443 0.000 0.819 167 L CB 2.303 43.808 42.059 -0.923 0.000 1.294 167 L HN 0.796 nan 8.230 nan 0.000 0.414 168 E N 2.329 122.558 120.200 0.048 0.000 2.187 168 E HA 0.317 4.667 4.350 0.000 0.000 0.268 168 E C -1.061 175.706 176.600 0.278 0.000 0.896 168 E CA -0.906 55.632 56.400 0.230 0.000 0.766 168 E CB 1.629 31.513 29.700 0.307 0.000 1.142 168 E HN 0.326 nan 8.360 nan 0.000 0.408 169 K N 4.047 124.603 120.400 0.259 0.000 2.379 169 K HA 0.202 4.522 4.320 0.000 0.000 0.284 169 K C -2.285 174.391 176.600 0.127 0.000 1.044 169 K CA -1.127 55.291 56.287 0.217 0.000 0.974 169 K CB 0.588 33.177 32.500 0.150 0.000 0.962 169 K HN 0.275 nan 8.250 nan 0.000 0.474 170 P HA 0.259 nan 4.420 nan 0.000 0.290 170 P C -1.270 176.088 177.300 0.095 0.000 1.276 170 P CA -0.608 62.512 63.100 0.034 0.000 0.808 170 P CB 0.564 32.246 31.700 -0.030 0.000 0.966 171 F N -0.186 119.762 119.950 -0.004 0.000 2.546 171 F HA 0.698 5.225 4.527 -0.000 0.000 0.320 171 F C -0.237 175.554 175.800 -0.016 0.000 1.076 171 F CA -1.318 56.671 58.000 -0.018 0.000 0.928 171 F CB 1.088 40.067 39.000 -0.035 0.000 1.189 171 F HN 0.188 nan 8.300 nan 0.000 0.465 172 D N 0.339 120.800 120.400 0.102 0.000 2.478 172 D HA 0.242 4.882 4.640 0.000 0.000 0.263 172 D C 0.133 176.506 176.300 0.122 0.000 1.153 172 D CA -0.683 53.328 54.000 0.018 0.000 1.038 172 D CB 0.382 41.190 40.800 0.013 0.000 1.120 172 D HN 0.466 nan 8.370 nan 0.000 0.564 173 N N -0.208 118.528 118.700 0.060 0.000 2.331 173 N HA -0.104 4.636 4.740 0.000 0.000 0.180 173 N C 0.718 176.289 175.510 0.100 0.000 1.019 173 N CA 0.611 53.715 53.050 0.091 0.000 0.881 173 N CB -0.137 38.380 38.487 0.050 0.000 0.972 173 N HN 0.452 nan 8.380 nan 0.000 0.435 174 D N 0.990 121.442 120.400 0.086 0.000 2.117 174 D HA -0.017 4.623 4.640 0.000 0.000 0.198 174 D C 1.790 178.139 176.300 0.082 0.000 0.982 174 D CA 0.766 54.817 54.000 0.084 0.000 0.828 174 D CB -0.032 40.807 40.800 0.065 0.000 0.967 174 D HN 0.184 nan 8.370 nan 0.000 0.464 175 A N 0.987 123.860 122.820 0.088 0.000 1.933 175 A HA -0.156 4.164 4.320 0.000 0.000 0.218 175 A C 2.159 179.750 177.584 0.011 0.000 1.175 175 A CA 0.929 53.000 52.037 0.057 0.000 0.628 175 A CB -0.627 18.430 19.000 0.095 0.000 0.814 175 A HN 0.232 nan 8.150 nan 0.000 0.444 176 L N -0.111 121.160 121.223 0.080 0.000 1.994 176 L HA -0.112 4.228 4.340 0.000 0.000 0.208 176 L C 2.268 179.090 176.870 -0.080 0.000 1.071 176 L CA 1.824 56.656 54.840 -0.013 0.000 0.745 176 L CB -0.529 41.602 42.059 0.120 0.000 0.892 176 L HN 0.408 nan 8.230 nan 0.000 0.431 177 L N -0.877 120.344 121.223 -0.003 0.000 2.093 177 L HA -0.151 4.189 4.340 0.000 0.000 0.208 177 L C 2.244 179.162 176.870 0.080 0.000 1.085 177 L CA 0.963 55.801 54.840 -0.003 0.000 0.755 177 L CB -0.900 41.274 42.059 0.192 0.000 0.904 177 L HN 0.279 nan 8.230 nan 0.000 0.435 178 D N 0.302 120.765 120.400 0.106 0.000 2.097 178 D HA -0.173 4.468 4.640 0.000 0.000 0.195 178 D C 2.328 178.639 176.300 0.019 0.000 0.989 178 D CA 1.171 55.234 54.000 0.105 0.000 0.827 178 D CB -0.053 40.778 40.800 0.051 0.000 0.966 178 D HN 0.059 nan 8.370 nan 0.000 0.456 179 R N 0.190 120.646 120.500 -0.074 0.000 2.081 179 R HA -0.059 4.281 4.340 0.000 0.000 0.235 179 R C 2.213 178.421 176.300 -0.155 0.000 1.131 179 R CA 0.506 56.526 56.100 -0.132 0.000 0.960 179 R CB -0.413 29.763 30.300 -0.208 0.000 0.856 179 R HN 0.176 nan 8.270 nan 0.000 0.436 180 I N -0.150 120.275 120.570 -0.242 0.000 2.179 180 I HA -0.231 3.939 4.170 0.000 0.000 0.242 180 I C 1.799 177.756 176.117 -0.266 0.000 1.088 180 I CA 1.722 62.783 61.300 -0.397 0.000 1.357 180 I CB -1.140 36.436 38.000 -0.707 0.000 1.051 180 I HN 0.288 nan 8.210 nan 0.000 0.409 181 H N 0.174 119.248 119.070 0.006 0.000 2.423 181 H HA -0.118 4.438 4.556 0.000 0.000 0.297 181 H C 1.781 177.147 175.328 0.063 0.000 1.075 181 H CA 1.266 57.387 56.048 0.122 0.000 1.342 181 H CB 0.094 29.945 29.762 0.149 0.000 1.395 181 H HN 0.274 nan 8.280 nan 0.000 0.530 182 D N 0.177 120.649 120.400 0.121 0.000 2.144 182 D HA -0.100 4.540 4.640 0.000 0.000 0.200 182 D C 1.861 178.181 176.300 0.033 0.000 0.978 182 D CA 0.615 54.652 54.000 0.062 0.000 0.833 182 D CB -0.074 40.740 40.800 0.023 0.000 0.961 182 D HN 0.188 nan 8.370 nan 0.000 0.470 183 L N 0.039 121.260 121.223 -0.004 0.000 2.156 183 L HA -0.049 4.291 4.340 0.000 0.000 0.208 183 L C 2.290 179.164 176.870 0.008 0.000 1.095 183 L CA 0.829 55.656 54.840 -0.021 0.000 0.770 183 L CB -0.338 41.678 42.059 -0.072 0.000 0.914 183 L HN -0.075 nan 8.230 nan 0.000 0.439 184 V N -0.569 119.373 119.914 0.046 0.000 2.725 184 V HA -0.037 4.083 4.120 0.000 0.000 0.247 184 V C 1.312 177.473 176.094 0.112 0.000 1.058 184 V CA 0.875 63.238 62.300 0.105 0.000 1.080 184 V CB -0.236 31.723 31.823 0.227 0.000 0.713 184 V HN 0.478 nan 8.190 nan 0.000 0.465 185 N N 0.721 119.491 118.700 0.116 0.000 2.295 185 N HA 0.043 4.784 4.740 0.000 0.000 0.221 185 N C 0.722 176.265 175.510 0.055 0.000 1.129 185 N CA 0.002 53.107 53.050 0.092 0.000 0.836 185 N CB 0.175 38.725 38.487 0.106 0.000 1.040 185 N HN 0.625 nan 8.380 nan 0.000 0.494 186 E N 0.000 120.226 120.200 0.044 0.000 2.725 186 E HA 0.000 4.350 4.350 0.000 0.000 0.291 186 E CA 0.000 56.417 56.400 0.028 0.000 0.976 186 E CB 0.000 29.712 29.700 0.020 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440