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 3fc0_1_B DATA FIRST_RESID 51 DATA SEQUENCE ScMVKFELSS SKWHMTSPKP HcVNTTSDGK LKILQSGTYL IYGQVIPVDK DATA SEQUENCE KYIXXXXPFV VQIYKKNDVL QTLMNDFQIL PIGGVYELHA GDNIYLKFNS DATA SEQUENCE KDHIQKTNTY WGIILMPDLP FIS 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.685 174.600 0.142 0.000 1.055 51 S CA 0.000 58.280 58.200 0.133 0.000 1.107 51 S CB 0.000 63.250 63.200 0.084 0.000 0.593 52 c N 7.816 126.473 118.600 0.095 0.000 2.789 52 c HA 0.785 5.388 4.570 0.055 0.000 0.367 52 c C -0.840 173.303 174.090 0.088 0.000 1.062 52 c CA -0.201 56.160 56.329 0.052 0.000 1.297 52 c CB 0.208 42.656 42.510 -0.104 0.000 1.794 52 c HN 0.988 nan 8.230 nan 0.000 0.474 53 M N 6.849 126.518 119.600 0.114 0.000 2.378 53 M HA 0.786 5.299 4.480 0.055 0.000 0.289 53 M C -1.380 175.049 176.300 0.214 0.000 1.136 53 M CA -0.360 55.048 55.300 0.181 0.000 0.917 53 M CB 1.961 34.654 32.600 0.155 0.000 1.669 53 M HN 0.615 nan 8.290 nan 0.000 0.461 54 V N 0.983 121.082 119.914 0.310 0.000 2.962 54 V HA 0.780 4.932 4.120 0.055 0.000 0.313 54 V C -1.456 174.989 176.094 0.585 0.000 1.099 54 V CA -0.748 61.787 62.300 0.391 0.000 0.971 54 V CB 2.035 34.005 31.823 0.244 0.000 1.028 54 V HN 0.979 nan 8.190 nan 0.000 0.430 55 K N 2.674 123.441 120.400 0.612 0.000 2.565 55 K HA 0.508 4.861 4.320 0.055 0.000 0.249 55 K C -2.168 174.531 176.600 0.167 0.000 0.958 55 K CA -0.554 55.982 56.287 0.415 0.000 0.806 55 K CB 2.082 34.755 32.500 0.288 0.000 1.194 55 K HN 0.763 nan 8.250 nan 0.000 0.434 56 F N 3.777 123.374 119.950 -0.588 0.000 2.411 56 F HA 0.293 4.852 4.527 0.053 0.000 0.350 56 F C -0.168 175.141 175.800 -0.818 0.000 1.114 56 F CA -0.280 56.957 58.000 -1.271 0.000 1.135 56 F CB 0.943 38.508 39.000 -2.392 0.000 1.120 56 F HN 0.403 nan 8.300 nan 0.000 0.495 57 E N 7.046 126.596 120.200 -1.083 0.000 2.109 57 E HA 0.087 4.469 4.350 0.055 0.000 0.278 57 E C 0.612 176.614 176.600 -0.997 0.000 0.954 57 E CA -0.347 55.600 56.400 -0.756 0.000 0.779 57 E CB 1.820 31.238 29.700 -0.470 0.000 1.093 57 E HN 0.754 nan 8.360 nan 0.000 0.401 58 L N 3.883 124.703 121.223 -0.672 0.000 2.201 58 L HA -0.198 4.175 4.340 0.055 0.000 0.212 58 L C 2.092 178.796 176.870 -0.276 0.000 1.105 58 L CA 1.889 56.472 54.840 -0.427 0.000 0.775 58 L CB -0.511 41.497 42.059 -0.084 0.000 0.913 58 L HN 0.496 nan 8.230 nan 0.000 0.440 59 S N -1.802 113.758 115.700 -0.233 0.000 2.382 59 S HA -0.150 4.352 4.470 0.055 0.000 0.228 59 S C 1.822 176.327 174.600 -0.158 0.000 1.027 59 S CA 1.235 59.346 58.200 -0.148 0.000 0.991 59 S CB -0.748 62.385 63.200 -0.112 0.000 0.823 59 S HN 0.626 nan 8.310 nan 0.000 0.469 60 S N -0.743 114.817 115.700 -0.233 0.000 2.526 60 S HA 0.369 4.872 4.470 0.055 0.000 0.220 60 S C 0.676 175.142 174.600 -0.223 0.000 1.017 60 S CA 0.292 58.386 58.200 -0.177 0.000 0.930 60 S CB -0.103 63.020 63.200 -0.130 0.000 0.856 60 S HN 0.421 nan 8.310 nan 0.000 0.497 61 S N 1.326 116.767 115.700 -0.432 0.000 3.635 61 S HA -0.091 4.411 4.470 0.055 0.000 0.328 61 S C -0.413 173.984 174.600 -0.338 0.000 1.135 61 S CA 0.692 58.622 58.200 -0.450 0.000 0.942 61 S CB -1.065 62.133 63.200 -0.004 0.000 0.930 61 S HN 0.604 nan 8.310 nan 0.000 0.512 62 K N -0.256 119.844 120.400 -0.500 0.000 2.318 62 K HA 0.490 4.843 4.320 0.055 0.000 0.249 62 K C -0.465 176.026 176.600 -0.182 0.000 0.942 62 K CA -0.427 55.758 56.287 -0.169 0.000 0.808 62 K CB 1.070 33.508 32.500 -0.103 0.000 1.189 62 K HN 0.212 nan 8.250 nan 0.000 0.428 63 W N 1.908 123.265 121.300 0.095 0.000 2.417 63 W HA 0.282 4.991 4.660 0.081 0.000 0.317 63 W C 0.669 177.237 176.519 0.082 0.000 1.121 63 W CA -0.302 57.148 57.345 0.176 0.000 1.208 63 W CB 0.776 30.354 29.460 0.196 0.000 1.253 63 W HN 0.305 nan 8.180 nan 0.000 0.533 64 H N 4.051 123.272 119.070 0.251 0.000 2.467 64 H HA 0.591 5.185 4.556 0.062 0.000 0.326 64 H C -0.133 175.313 175.328 0.196 0.000 1.094 64 H CA -0.477 55.664 56.048 0.154 0.000 1.253 64 H CB 1.399 31.200 29.762 0.065 0.000 1.439 64 H HN 0.228 nan 8.280 nan 0.000 0.479 65 M N 0.456 120.181 119.600 0.208 0.000 2.575 65 M HA 0.148 4.661 4.480 0.055 0.000 0.284 65 M C 0.945 177.313 176.300 0.114 0.000 1.253 65 M CA -0.805 54.594 55.300 0.165 0.000 0.861 65 M CB 2.365 35.035 32.600 0.117 0.000 1.733 65 M HN 0.509 nan 8.290 nan 0.000 0.462 66 T N -2.711 111.904 114.554 0.101 0.000 3.023 66 T HA 0.088 4.471 4.350 0.055 0.000 0.266 66 T C 0.671 175.412 174.700 0.068 0.000 1.093 66 T CA 0.814 62.964 62.100 0.083 0.000 1.129 66 T CB -0.274 68.645 68.868 0.085 0.000 0.899 66 T HN 0.781 nan 8.240 nan 0.000 0.491 67 S N -0.207 115.531 115.700 0.063 0.000 2.656 67 S HA 0.531 5.034 4.470 0.055 0.000 0.273 67 S C -2.792 171.831 174.600 0.039 0.000 1.168 67 S CA -1.240 56.990 58.200 0.050 0.000 0.817 67 S CB 1.399 64.634 63.200 0.059 0.000 1.146 67 S HN -0.148 nan 8.310 nan 0.000 0.475 68 P HA 0.151 nan 4.420 nan 0.000 0.218 68 P C 0.273 177.581 177.300 0.014 0.000 1.149 68 P CA 2.025 65.137 63.100 0.020 0.000 0.817 68 P CB -0.071 31.639 31.700 0.017 0.000 0.785 69 K N -0.662 119.750 120.400 0.020 0.000 2.827 69 K HA 0.413 4.765 4.320 0.055 0.000 0.186 69 K C -2.886 173.731 176.600 0.028 0.000 1.093 69 K CA -1.677 54.618 56.287 0.012 0.000 0.993 69 K CB -0.748 31.763 32.500 0.018 0.000 1.199 69 K HN 0.024 nan 8.250 nan 0.000 0.598 70 P HA -0.018 nan 4.420 nan 0.000 0.261 70 P C 0.642 177.947 177.300 0.009 0.000 1.173 70 P CA 0.406 63.513 63.100 0.011 0.000 0.760 70 P CB 0.572 32.250 31.700 -0.036 0.000 0.783 71 H N 1.321 120.406 119.070 0.026 0.000 2.457 71 H HA -0.109 4.481 4.556 0.056 0.000 0.294 71 H C 1.503 176.856 175.328 0.043 0.000 1.064 71 H CA 1.466 57.531 56.048 0.028 0.000 1.330 71 H CB -0.861 28.918 29.762 0.028 0.000 1.395 71 H HN 0.488 nan 8.280 nan 0.000 0.541 72 c N -0.434 117.819 118.600 -0.577 0.000 2.594 72 c HA 0.514 5.117 4.570 0.055 0.000 0.265 72 c C 0.789 174.830 174.090 -0.082 0.000 1.351 72 c CA -0.085 56.064 56.329 -0.301 0.000 1.744 72 c CB -0.601 41.737 42.510 -0.286 0.000 1.890 72 c HN 0.411 nan 8.230 nan 0.000 0.551 73 V N 1.149 120.996 119.914 -0.111 0.000 3.048 73 V HA 0.484 4.637 4.120 0.055 0.000 0.303 73 V C -1.899 174.105 176.094 -0.150 0.000 1.214 73 V CA -0.365 61.857 62.300 -0.129 0.000 0.984 73 V CB 2.237 33.964 31.823 -0.160 0.000 1.054 73 V HN 0.439 nan 8.190 nan 0.000 0.430 74 N N 1.871 120.477 118.700 -0.157 0.000 2.430 74 N HA 0.741 5.514 4.740 0.055 0.000 0.292 74 N C -0.729 174.613 175.510 -0.281 0.000 1.051 74 N CA -0.206 52.737 53.050 -0.178 0.000 0.917 74 N CB 1.826 40.247 38.487 -0.111 0.000 1.164 74 N HN 0.882 nan 8.380 nan 0.000 0.484 75 T N -1.488 112.834 114.554 -0.385 0.000 2.888 75 T HA 0.631 5.014 4.350 0.055 0.000 0.284 75 T C 0.050 174.596 174.700 -0.256 0.000 1.017 75 T CA -0.896 60.823 62.100 -0.634 0.000 1.022 75 T CB 1.394 69.364 68.868 -1.497 0.000 1.013 75 T HN 0.408 nan 8.240 nan 0.000 0.465 76 T N -1.453 113.092 114.554 -0.016 0.000 2.912 76 T HA 0.458 4.841 4.350 0.055 0.000 0.288 76 T C 1.370 176.288 174.700 0.363 0.000 1.030 76 T CA -0.198 61.984 62.100 0.137 0.000 1.020 76 T CB 1.560 70.469 68.868 0.069 0.000 1.056 76 T HN 0.800 nan 8.240 nan 0.000 0.480 77 S N 0.554 116.417 115.700 0.271 0.000 2.515 77 S HA -0.087 4.416 4.470 0.055 0.000 0.231 77 S C 1.071 175.833 174.600 0.270 0.000 0.987 77 S CA 0.777 59.173 58.200 0.327 0.000 0.936 77 S CB -0.635 62.693 63.200 0.214 0.000 0.766 77 S HN 0.885 nan 8.310 nan 0.000 0.528 78 D N 0.489 120.982 120.400 0.154 0.000 2.328 78 D HA 0.240 4.913 4.640 0.055 0.000 0.226 78 D C 1.297 177.555 176.300 -0.071 0.000 1.066 78 D CA 0.445 54.496 54.000 0.086 0.000 0.861 78 D CB -0.755 40.073 40.800 0.047 0.000 0.912 78 D HN 0.556 nan 8.370 nan 0.000 0.521 79 G N 0.334 108.929 108.800 -0.343 0.000 2.137 79 G HA2 -0.286 3.707 3.960 0.055 0.000 0.237 79 G HA3 -0.286 3.707 3.960 0.055 0.000 0.237 79 G C 0.060 175.020 174.900 0.101 0.000 1.002 79 G CA 0.105 44.597 45.100 -1.013 0.000 0.702 79 G HN 0.459 nan 8.290 nan 0.000 0.515 80 K N -0.600 119.931 120.400 0.219 0.000 2.139 80 K HA 0.837 5.190 4.320 0.055 0.000 0.243 80 K C 0.097 176.813 176.600 0.194 0.000 0.983 80 K CA -0.701 55.721 56.287 0.225 0.000 0.890 80 K CB 1.679 34.212 32.500 0.055 0.000 1.090 80 K HN 0.522 nan 8.250 nan 0.000 0.445 81 L N -2.092 119.193 121.223 0.103 0.000 2.409 81 L HA 0.627 5.000 4.340 0.055 0.000 0.255 81 L C -1.127 175.709 176.870 -0.057 0.000 1.027 81 L CA -0.818 53.984 54.840 -0.063 0.000 0.834 81 L CB 1.666 43.623 42.059 -0.169 0.000 1.426 81 L HN 0.504 nan 8.230 nan 0.000 0.411 82 K N 1.837 122.173 120.400 -0.107 0.000 2.463 82 K HA 0.566 4.919 4.320 0.055 0.000 0.255 82 K C -1.212 175.322 176.600 -0.111 0.000 0.942 82 K CA -0.709 55.528 56.287 -0.083 0.000 0.814 82 K CB 1.372 33.833 32.500 -0.064 0.000 1.122 82 K HN 0.686 nan 8.250 nan 0.000 0.425 83 I N 6.690 127.188 120.570 -0.121 0.000 2.517 83 I HA -0.020 4.183 4.170 0.055 0.000 0.285 83 I C 1.178 177.265 176.117 -0.049 0.000 1.106 83 I CA 0.325 61.536 61.300 -0.147 0.000 1.402 83 I CB 0.607 38.483 38.000 -0.207 0.000 1.399 83 I HN 0.788 nan 8.210 nan 0.000 0.535 84 L N 4.543 125.755 121.223 -0.019 0.000 2.357 84 L HA 0.144 4.517 4.340 0.055 0.000 0.211 84 L C 0.962 177.877 176.870 0.075 0.000 1.075 84 L CA 0.362 55.217 54.840 0.024 0.000 0.830 84 L CB 0.043 42.112 42.059 0.017 0.000 0.996 84 L HN 0.609 nan 8.230 nan 0.000 0.467 85 Q N 0.739 120.610 119.800 0.120 0.000 2.333 85 Q HA 0.292 4.665 4.340 0.055 0.000 0.268 85 Q C -0.768 175.360 176.000 0.212 0.000 1.007 85 Q CA -0.389 55.514 55.803 0.165 0.000 0.810 85 Q CB 1.828 30.683 28.738 0.196 0.000 1.264 85 Q HN 0.045 nan 8.270 nan 0.000 0.452 86 S N 1.805 117.595 115.700 0.150 0.000 2.549 86 S HA 0.582 5.085 4.470 0.055 0.000 0.286 86 S C 0.089 174.740 174.600 0.085 0.000 1.314 86 S CA 0.486 58.752 58.200 0.109 0.000 1.062 86 S CB 0.834 64.086 63.200 0.087 0.000 0.865 86 S HN 0.853 nan 8.310 nan 0.000 0.498 87 G N 1.616 110.459 108.800 0.071 0.000 2.317 87 G HA2 0.387 4.380 3.960 0.055 0.000 0.293 87 G HA3 0.387 4.380 3.960 0.055 0.000 0.293 87 G C -1.385 173.483 174.900 -0.054 0.000 1.287 87 G CA -0.861 44.207 45.100 -0.053 0.000 0.850 87 G HN 0.541 nan 8.290 nan 0.000 0.515 88 T N 0.994 115.443 114.554 -0.174 0.000 2.743 88 T HA 0.601 4.983 4.350 0.055 0.000 0.293 88 T C -1.121 173.449 174.700 -0.217 0.000 0.945 88 T CA 0.341 62.388 62.100 -0.089 0.000 1.030 88 T CB 0.501 69.323 68.868 -0.076 0.000 0.912 88 T HN 0.333 nan 8.240 nan 0.000 0.483 89 Y N 1.619 121.956 120.300 0.061 0.000 2.468 89 Y HA 0.574 5.156 4.550 0.054 0.000 0.342 89 Y C -0.209 175.774 175.900 0.139 0.000 1.021 89 Y CA -1.417 56.743 58.100 0.099 0.000 1.079 89 Y CB 1.470 39.996 38.460 0.110 0.000 1.226 89 Y HN 0.410 nan 8.280 nan 0.000 0.460 90 L N 4.718 126.126 121.223 0.308 0.000 2.255 90 L HA 0.504 4.877 4.340 0.055 0.000 0.289 90 L C -0.941 176.182 176.870 0.421 0.000 1.046 90 L CA -0.279 54.742 54.840 0.302 0.000 0.816 90 L CB -0.213 41.971 42.059 0.209 0.000 1.197 90 L HN 0.459 nan 8.230 nan 0.000 0.427 91 I N 6.720 127.529 120.570 0.399 0.000 2.395 91 I HA 0.330 4.533 4.170 0.055 0.000 0.289 91 I C -0.490 175.843 176.117 0.359 0.000 1.023 91 I CA -0.500 60.994 61.300 0.325 0.000 1.350 91 I CB 0.649 38.758 38.000 0.183 0.000 1.409 91 I HN 0.708 nan 8.210 nan 0.000 0.507 92 Y N 3.741 124.178 120.300 0.228 0.000 2.689 92 Y HA 0.941 5.522 4.550 0.051 0.000 0.333 92 Y C -0.344 175.701 175.900 0.241 0.000 1.190 92 Y CA -0.982 57.246 58.100 0.214 0.000 1.063 92 Y CB 1.671 40.269 38.460 0.229 0.000 1.294 92 Y HN 0.730 nan 8.280 nan 0.000 0.466 93 G N 0.551 109.466 108.800 0.192 0.000 2.350 93 G HA2 0.389 4.381 3.960 0.055 0.000 0.304 93 G HA3 0.389 4.381 3.960 0.055 0.000 0.304 93 G C -2.539 172.217 174.900 -0.240 0.000 1.421 93 G CA -1.222 43.826 45.100 -0.087 0.000 0.934 93 G HN 0.753 nan 8.290 nan 0.000 0.632 94 Q N -0.497 118.897 119.800 -0.676 0.000 2.321 94 Q HA 0.580 4.953 4.340 0.055 0.000 0.270 94 Q C -0.839 175.076 176.000 -0.142 0.000 1.032 94 Q CA -0.878 54.724 55.803 -0.336 0.000 0.784 94 Q CB 3.091 31.635 28.738 -0.323 0.000 1.264 94 Q HN 0.441 nan 8.270 nan 0.000 0.448 95 V N 4.268 124.210 119.914 0.047 0.000 2.370 95 V HA 0.343 4.496 4.120 0.055 0.000 0.279 95 V C -0.307 175.921 176.094 0.224 0.000 1.029 95 V CA -0.612 61.795 62.300 0.177 0.000 0.870 95 V CB 1.080 33.038 31.823 0.225 0.000 0.984 95 V HN 0.634 nan 8.190 nan 0.000 0.451 96 I N 8.172 128.841 120.570 0.165 0.000 2.321 96 I HA 0.448 4.651 4.170 0.055 0.000 0.291 96 I C -2.162 173.991 176.117 0.059 0.000 0.998 96 I CA -2.957 58.406 61.300 0.105 0.000 1.227 96 I CB 1.697 39.736 38.000 0.066 0.000 1.368 96 I HN 0.399 nan 8.210 nan 0.000 0.466 97 P HA 0.235 nan 4.420 nan 0.000 0.281 97 P C -0.172 177.069 177.300 -0.098 0.000 1.249 97 P CA -0.292 62.610 63.100 -0.330 0.000 0.810 97 P CB 1.495 32.623 31.700 -0.953 0.000 1.008 98 V N -0.858 119.051 119.914 -0.008 0.000 3.376 98 V HA 0.190 4.343 4.120 0.055 0.000 0.303 98 V C 0.338 176.474 176.094 0.069 0.000 1.100 98 V CA -0.262 62.067 62.300 0.049 0.000 1.126 98 V CB -0.502 31.368 31.823 0.077 0.000 1.085 98 V HN 0.347 nan 8.190 nan 0.000 0.480 99 D N 1.306 121.810 120.400 0.173 0.000 2.443 99 D HA 0.143 4.815 4.640 0.055 0.000 0.239 99 D C 1.057 177.338 176.300 -0.031 0.000 1.136 99 D CA 0.084 54.128 54.000 0.074 0.000 0.879 99 D CB 1.015 41.863 40.800 0.081 0.000 1.195 99 D HN 0.623 nan 8.370 nan 0.000 0.443 100 K N 1.424 121.723 120.400 -0.169 0.000 2.280 100 K HA -0.167 4.186 4.320 0.055 0.000 0.202 100 K C 1.751 178.193 176.600 -0.264 0.000 1.047 100 K CA 0.817 56.915 56.287 -0.315 0.000 0.942 100 K CB 0.063 32.346 32.500 -0.363 0.000 0.739 100 K HN 0.434 nan 8.250 nan 0.000 0.457 101 K N -0.036 120.192 120.400 -0.287 0.000 2.360 101 K HA -0.167 4.186 4.320 0.055 0.000 0.201 101 K C 0.835 177.219 176.600 -0.359 0.000 1.046 101 K CA 1.394 57.469 56.287 -0.354 0.000 0.945 101 K CB -0.110 32.112 32.500 -0.463 0.000 0.750 101 K HN 0.172 nan 8.250 nan 0.000 0.464 102 Y N 1.173 121.416 120.300 -0.095 0.000 2.478 102 Y HA 0.234 4.819 4.550 0.057 0.000 0.261 102 Y C 1.207 177.069 175.900 -0.063 0.000 1.127 102 Y CA -0.737 57.326 58.100 -0.062 0.000 1.288 102 Y CB 0.270 38.707 38.460 -0.040 0.000 1.084 102 Y HN -0.076 nan 8.280 nan 0.000 0.530 109 F N 2.637 122.200 119.950 -0.646 0.000 2.434 109 F HA 0.493 5.039 4.527 0.031 0.000 0.358 109 F C -0.677 174.973 175.800 -0.250 0.000 1.136 109 F CA -0.435 57.123 58.000 -0.737 0.000 1.157 109 F CB 0.374 38.599 39.000 -1.292 0.000 1.167 109 F HN 0.103 nan 8.300 nan 0.000 0.539 110 V N 6.573 126.296 119.914 -0.318 0.000 2.656 110 V HA 0.607 4.760 4.120 0.055 0.000 0.307 110 V C -0.800 175.108 176.094 -0.310 0.000 1.051 110 V CA -0.887 61.237 62.300 -0.293 0.000 0.893 110 V CB 1.963 33.719 31.823 -0.112 0.000 0.999 110 V HN 0.432 nan 8.190 nan 0.000 0.426 111 V N 4.317 124.039 119.914 -0.321 0.000 2.638 111 V HA 0.532 4.685 4.120 0.055 0.000 0.306 111 V C -0.651 175.281 176.094 -0.269 0.000 1.052 111 V CA -0.631 61.510 62.300 -0.266 0.000 0.885 111 V CB 1.972 33.638 31.823 -0.261 0.000 0.999 111 V HN 0.933 nan 8.190 nan 0.000 0.424 112 Q N 3.457 123.076 119.800 -0.302 0.000 2.365 112 Q HA 0.665 5.037 4.340 0.055 0.000 0.269 112 Q C -1.217 174.547 176.000 -0.395 0.000 1.061 112 Q CA -0.687 54.920 55.803 -0.328 0.000 0.816 112 Q CB 3.174 31.732 28.738 -0.300 0.000 1.325 112 Q HN 0.644 nan 8.270 nan 0.000 0.446 113 I N 2.276 122.590 120.570 -0.426 0.000 2.331 113 I HA 0.272 4.475 4.170 0.055 0.000 0.292 113 I C -0.820 174.961 176.117 -0.559 0.000 0.998 113 I CA -0.508 60.516 61.300 -0.460 0.000 1.267 113 I CB 0.494 38.249 38.000 -0.410 0.000 1.386 113 I HN 0.494 nan 8.210 nan 0.000 0.476 114 Y N 4.979 124.853 120.300 -0.711 0.000 2.419 114 Y HA 0.415 4.995 4.550 0.051 0.000 0.328 114 Y C 0.197 175.739 175.900 -0.596 0.000 1.162 114 Y CA -0.540 57.122 58.100 -0.730 0.000 1.174 114 Y CB 1.692 39.446 38.460 -1.178 0.000 1.228 114 Y HN 0.404 nan 8.280 nan 0.000 0.473 115 K N 4.085 124.352 120.400 -0.221 0.000 2.483 115 K HA 0.347 4.700 4.320 0.055 0.000 0.256 115 K C -0.567 176.034 176.600 0.002 0.000 0.961 115 K CA -0.397 55.815 56.287 -0.124 0.000 0.873 115 K CB 0.448 32.862 32.500 -0.144 0.000 1.107 115 K HN 0.785 nan 8.250 nan 0.000 0.432 116 K N 0.789 121.243 120.400 0.089 0.000 1.779 116 K HA -0.387 3.966 4.320 0.055 0.000 0.128 116 K C 1.040 177.764 176.600 0.207 0.000 1.288 116 K CA 2.043 58.417 56.287 0.146 0.000 0.398 116 K CB -1.297 31.244 32.500 0.068 0.000 0.609 116 K HN 0.771 nan 8.250 nan 0.000 0.874 117 N N 2.090 120.874 118.700 0.140 0.000 2.336 117 N HA 0.045 4.818 4.740 0.055 0.000 0.189 117 N C -0.227 175.416 175.510 0.222 0.000 1.113 117 N CA 0.902 54.048 53.050 0.160 0.000 0.858 117 N CB -0.037 38.497 38.487 0.078 0.000 0.970 117 N HN 0.299 nan 8.380 nan 0.000 0.471 118 D N -0.419 120.073 120.400 0.155 0.000 2.252 118 D HA 0.377 5.050 4.640 0.055 0.000 0.245 118 D C -0.332 175.848 176.300 -0.200 0.000 1.009 118 D CA -0.369 53.647 54.000 0.027 0.000 0.870 118 D CB 2.414 43.195 40.800 -0.031 0.000 1.251 118 D HN 0.038 nan 8.370 nan 0.000 0.460 119 V N 2.509 122.165 119.914 -0.430 0.000 2.521 119 V HA -0.020 4.133 4.120 0.055 0.000 0.286 119 V C 1.286 177.116 176.094 -0.440 0.000 1.034 119 V CA -0.106 61.753 62.300 -0.735 0.000 1.045 119 V CB 1.134 32.570 31.823 -0.645 0.000 0.974 119 V HN 0.432 nan 8.190 nan 0.000 0.480 120 L N 3.549 124.488 121.223 -0.473 0.000 2.298 120 L HA 0.316 4.689 4.340 0.055 0.000 0.209 120 L C 0.763 177.453 176.870 -0.299 0.000 1.084 120 L CA 1.390 56.011 54.840 -0.364 0.000 0.816 120 L CB 0.131 41.909 42.059 -0.469 0.000 0.967 120 L HN 0.825 nan 8.230 nan 0.000 0.460 121 Q N -1.131 118.468 119.800 -0.335 0.000 2.320 121 Q HA 0.367 4.740 4.340 0.055 0.000 0.272 121 Q C -1.606 174.240 176.000 -0.256 0.000 1.023 121 Q CA -0.440 55.227 55.803 -0.227 0.000 0.855 121 Q CB 1.955 30.586 28.738 -0.179 0.000 1.367 121 Q HN 0.030 nan 8.270 nan 0.000 0.406 122 T N 4.039 118.480 114.554 -0.188 0.000 2.809 122 T HA 0.561 4.944 4.350 0.055 0.000 0.284 122 T C -0.785 173.833 174.700 -0.136 0.000 0.992 122 T CA -0.436 61.557 62.100 -0.179 0.000 0.957 122 T CB 0.447 69.221 68.868 -0.158 0.000 0.942 122 T HN 0.409 nan 8.240 nan 0.000 0.439 123 L N 4.127 125.258 121.223 -0.154 0.000 2.362 123 L HA 0.750 5.122 4.340 0.055 0.000 0.271 123 L C -0.429 176.347 176.870 -0.157 0.000 1.002 123 L CA -0.916 53.844 54.840 -0.133 0.000 0.818 123 L CB 1.818 43.795 42.059 -0.137 0.000 1.298 123 L HN 0.460 nan 8.230 nan 0.000 0.420 124 M N 3.405 122.941 119.600 -0.107 0.000 2.421 124 M HA 0.505 5.018 4.480 0.055 0.000 0.287 124 M C -1.315 174.967 176.300 -0.030 0.000 1.183 124 M CA -0.683 54.557 55.300 -0.098 0.000 0.916 124 M CB 2.560 35.123 32.600 -0.063 0.000 1.701 124 M HN 0.723 nan 8.290 nan 0.000 0.470 125 N N -0.557 118.152 118.700 0.014 0.000 3.277 125 N HA 0.265 5.038 4.740 0.055 0.000 0.278 125 N C -1.768 173.781 175.510 0.065 0.000 1.544 125 N CA -0.780 52.306 53.050 0.061 0.000 0.869 125 N CB 0.652 39.193 38.487 0.091 0.000 1.584 125 N HN 0.567 nan 8.380 nan 0.000 0.564 126 D N -0.273 120.181 120.400 0.090 0.000 2.741 126 D HA 0.304 4.977 4.640 0.055 0.000 0.233 126 D C -0.762 175.664 176.300 0.210 0.000 1.160 126 D CA -0.372 53.726 54.000 0.163 0.000 1.003 126 D CB -1.237 39.646 40.800 0.138 0.000 1.064 126 D HN 0.500 nan 8.370 nan 0.000 0.503 127 F N -0.088 119.828 119.950 -0.058 0.000 2.983 127 F HA -0.294 4.259 4.527 0.042 0.000 0.288 127 F C 0.428 176.061 175.800 -0.279 0.000 0.980 127 F CA 0.631 58.405 58.000 -0.377 0.000 0.965 127 F CB -1.619 37.175 39.000 -0.343 0.000 0.967 127 F HN 0.320 nan 8.300 nan 0.000 0.800 128 Q N -0.125 119.631 119.800 -0.073 0.000 2.458 128 Q HA 0.620 4.993 4.340 0.055 0.000 0.282 128 Q C 0.229 176.260 176.000 0.050 0.000 1.106 128 Q CA -1.540 54.263 55.803 -0.001 0.000 0.814 128 Q CB 2.643 31.410 28.738 0.048 0.000 1.425 128 Q HN 0.352 nan 8.270 nan 0.000 0.437 129 I N 1.752 122.355 120.570 0.055 0.000 2.906 129 I HA -0.155 4.047 4.170 0.055 0.000 0.302 129 I C -1.146 175.049 176.117 0.131 0.000 1.220 129 I CA 0.423 61.778 61.300 0.092 0.000 1.441 129 I CB 0.291 38.333 38.000 0.069 0.000 1.336 129 I HN 0.421 nan 8.210 nan 0.000 0.565 130 L N 10.484 131.805 121.223 0.164 0.000 2.401 130 L HA 0.577 4.950 4.340 0.055 0.000 0.263 130 L C -2.438 174.472 176.870 0.066 0.000 1.004 130 L CA -2.054 52.863 54.840 0.127 0.000 0.881 130 L CB 1.027 43.181 42.059 0.159 0.000 1.219 130 L HN 0.375 nan 8.230 nan 0.000 0.441 131 P HA 0.260 nan 4.420 nan 0.000 0.269 131 P C -0.618 176.705 177.300 0.039 0.000 1.209 131 P CA 0.136 63.265 63.100 0.049 0.000 0.776 131 P CB 0.594 32.337 31.700 0.072 0.000 0.876 132 I N -1.728 118.867 120.570 0.043 0.000 3.108 132 I HA 0.900 5.103 4.170 0.055 0.000 0.312 132 I C 0.441 176.607 176.117 0.081 0.000 1.095 132 I CA -0.698 60.616 61.300 0.023 0.000 1.000 132 I CB 1.885 39.861 38.000 -0.039 0.000 1.229 132 I HN 0.669 nan 8.210 nan 0.000 0.454 133 G N 1.471 110.319 108.800 0.080 0.000 2.484 133 G HA2 0.407 4.400 3.960 0.055 0.000 0.225 133 G HA3 0.407 4.400 3.960 0.055 0.000 0.225 133 G C -0.031 175.038 174.900 0.282 0.000 1.250 133 G CA -0.085 45.128 45.100 0.187 0.000 0.926 133 G HN 2.506 nan 8.290 nan 0.000 0.581 134 G N -3.174 105.816 108.800 0.317 0.000 2.362 134 G HA2 0.513 4.505 3.960 0.055 0.000 0.288 134 G HA3 0.513 4.505 3.960 0.055 0.000 0.288 134 G C -0.888 174.048 174.900 0.060 0.000 1.305 134 G CA 0.466 45.647 45.100 0.135 0.000 0.910 134 G HN 1.841 nan 8.290 nan 0.000 0.518 135 V N 0.917 120.711 119.914 -0.200 0.000 2.432 135 V HA 0.588 4.740 4.120 0.055 0.000 0.271 135 V C -0.590 175.193 176.094 -0.520 0.000 1.046 135 V CA 0.100 62.291 62.300 -0.182 0.000 0.945 135 V CB 0.066 31.816 31.823 -0.122 0.000 0.992 135 V HN 0.575 nan 8.190 nan 0.000 0.471 136 Y N 1.776 122.123 120.300 0.079 0.000 2.512 136 Y HA 0.488 5.070 4.550 0.053 0.000 0.348 136 Y C 0.260 176.210 175.900 0.083 0.000 0.990 136 Y CA -1.132 57.006 58.100 0.064 0.000 1.033 136 Y CB 1.663 40.152 38.460 0.048 0.000 1.259 136 Y HN 0.447 nan 8.280 nan 0.000 0.461 137 E N 3.557 123.872 120.200 0.192 0.000 2.152 137 E HA 0.365 4.748 4.350 0.055 0.000 0.285 137 E C -0.957 175.689 176.600 0.077 0.000 1.043 137 E CA -0.064 56.392 56.400 0.093 0.000 0.839 137 E CB 0.881 30.599 29.700 0.031 0.000 1.069 137 E HN 0.533 nan 8.360 nan 0.000 0.399 138 L N 2.693 123.951 121.223 0.057 0.000 2.341 138 L HA 0.461 4.834 4.340 0.055 0.000 0.267 138 L C -0.263 176.520 176.870 -0.145 0.000 1.009 138 L CA -0.914 53.933 54.840 0.011 0.000 0.819 138 L CB 1.540 43.587 42.059 -0.020 0.000 1.323 138 L HN 0.486 nan 8.230 nan 0.000 0.425 139 H N 0.094 119.202 119.070 0.063 0.000 2.524 139 H HA 0.528 5.117 4.556 0.055 0.000 0.353 139 H C -0.051 175.297 175.328 0.034 0.000 1.136 139 H CA -0.478 55.606 56.048 0.060 0.000 1.193 139 H CB 1.897 31.684 29.762 0.041 0.000 1.558 139 H HN 0.756 nan 8.280 nan 0.000 0.515 140 A N 1.829 124.747 122.820 0.164 0.000 2.598 140 A HA 0.336 4.689 4.320 0.055 0.000 0.239 140 A C 1.563 179.193 177.584 0.077 0.000 1.032 140 A CA 1.225 53.320 52.037 0.097 0.000 0.760 140 A CB -0.977 18.079 19.000 0.093 0.000 0.946 140 A HN 1.215 nan 8.150 nan 0.000 0.512 141 G N 1.956 110.778 108.800 0.036 0.000 2.279 141 G HA2 -0.186 3.807 3.960 0.055 0.000 0.223 141 G HA3 -0.186 3.807 3.960 0.055 0.000 0.223 141 G C -0.032 174.876 174.900 0.014 0.000 1.015 141 G CA 0.225 45.338 45.100 0.023 0.000 0.621 141 G HN 0.839 nan 8.290 nan 0.000 0.506 142 D N 2.288 122.699 120.400 0.018 0.000 2.417 142 D HA 0.290 4.963 4.640 0.055 0.000 0.250 142 D C 0.384 176.675 176.300 -0.015 0.000 1.166 142 D CA 0.155 54.157 54.000 0.004 0.000 0.881 142 D CB 0.366 41.162 40.800 -0.006 0.000 1.164 142 D HN 0.369 nan 8.370 nan 0.000 0.467 143 N N 2.643 121.356 118.700 0.021 0.000 2.499 143 N HA 0.260 5.033 4.740 0.055 0.000 0.281 143 N C -0.275 175.285 175.510 0.083 0.000 1.098 143 N CA -0.350 52.737 53.050 0.062 0.000 0.979 143 N CB 1.709 40.268 38.487 0.121 0.000 1.121 143 N HN 0.273 nan 8.380 nan 0.000 0.466 144 I N 2.803 123.417 120.570 0.073 0.000 2.436 144 I HA 0.390 4.593 4.170 0.055 0.000 0.289 144 I C -0.529 175.650 176.117 0.103 0.000 1.010 144 I CA -0.695 60.596 61.300 -0.016 0.000 1.098 144 I CB 0.682 38.629 38.000 -0.088 0.000 1.266 144 I HN 0.527 nan 8.210 nan 0.000 0.434 145 Y N 4.674 124.903 120.300 -0.119 0.000 2.656 145 Y HA 0.741 5.322 4.550 0.051 0.000 0.334 145 Y C -1.830 173.879 175.900 -0.318 0.000 1.179 145 Y CA -1.439 56.547 58.100 -0.189 0.000 1.050 145 Y CB 0.986 39.351 38.460 -0.157 0.000 1.308 145 Y HN 0.204 nan 8.280 nan 0.000 0.456 146 L N 2.385 123.336 121.223 -0.453 0.000 2.334 146 L HA 0.831 5.203 4.340 0.055 0.000 0.275 146 L C 0.004 176.496 176.870 -0.631 0.000 1.036 146 L CA -0.556 53.836 54.840 -0.746 0.000 0.807 146 L CB 1.281 42.540 42.059 -1.334 0.000 1.231 146 L HN 0.956 nan 8.230 nan 0.000 0.438 147 K N 2.385 122.421 120.400 -0.605 0.000 2.378 147 K HA 0.795 5.148 4.320 0.055 0.000 0.252 147 K C -1.331 174.917 176.600 -0.587 0.000 0.931 147 K CA -0.403 55.607 56.287 -0.460 0.000 0.794 147 K CB 1.214 33.654 32.500 -0.099 0.000 1.181 147 K HN 0.307 nan 8.250 nan 0.000 0.425 148 F N 1.079 120.984 119.950 -0.075 0.000 2.492 148 F HA 0.373 4.952 4.527 0.087 0.000 0.327 148 F C 1.557 177.321 175.800 -0.060 0.000 1.079 148 F CA -1.225 56.722 58.000 -0.088 0.000 0.967 148 F CB 2.265 41.236 39.000 -0.049 0.000 1.169 148 F HN 0.734 nan 8.300 nan 0.000 0.472 149 N N 0.628 119.406 118.700 0.131 0.000 2.058 149 N HA -0.147 4.626 4.740 0.055 0.000 0.191 149 N C 0.001 175.520 175.510 0.015 0.000 1.037 149 N CA 1.371 54.466 53.050 0.075 0.000 0.848 149 N CB 0.165 38.722 38.487 0.118 0.000 1.021 149 N HN 0.417 nan 8.380 nan 0.000 0.422 150 S N -1.103 114.542 115.700 -0.092 0.000 2.672 150 S HA 0.354 4.857 4.470 0.055 0.000 0.291 150 S C 0.217 174.723 174.600 -0.157 0.000 1.145 150 S CA -0.785 57.251 58.200 -0.274 0.000 1.013 150 S CB 1.010 63.731 63.200 -0.798 0.000 1.017 150 S HN 0.210 nan 8.310 nan 0.000 0.487 151 K N 2.259 122.638 120.400 -0.034 0.000 2.209 151 K HA -0.075 4.278 4.320 0.055 0.000 0.204 151 K C 0.618 177.194 176.600 -0.041 0.000 1.048 151 K CA 1.380 57.652 56.287 -0.024 0.000 0.940 151 K CB 0.023 32.550 32.500 0.045 0.000 0.729 151 K HN 0.553 nan 8.250 nan 0.000 0.451 152 D N -0.133 120.244 120.400 -0.039 0.000 2.310 152 D HA -0.087 4.586 4.640 0.055 0.000 0.212 152 D C 1.220 177.614 176.300 0.157 0.000 0.965 152 D CA 0.966 54.984 54.000 0.030 0.000 0.879 152 D CB -0.074 40.747 40.800 0.035 0.000 0.921 152 D HN 0.445 nan 8.370 nan 0.000 0.510 153 H N -0.796 118.360 119.070 0.144 0.000 2.546 153 H HA 0.019 4.602 4.556 0.045 0.000 0.277 153 H C 0.245 175.653 175.328 0.134 0.000 1.004 153 H CA -0.186 56.004 56.048 0.236 0.000 1.231 153 H CB 0.573 30.600 29.762 0.441 0.000 1.382 153 H HN 0.008 nan 8.280 nan 0.000 0.580 154 I N 1.899 122.558 120.570 0.149 0.000 2.315 154 I HA 0.042 4.245 4.170 0.055 0.000 0.291 154 I C 0.370 176.487 176.117 -0.000 0.000 1.006 154 I CA -0.470 60.848 61.300 0.029 0.000 1.265 154 I CB 1.142 39.003 38.000 -0.232 0.000 1.387 154 I HN 0.224 nan 8.210 nan 0.000 0.475 155 Q N 6.189 125.995 119.800 0.010 0.000 2.296 155 Q HA 0.108 4.481 4.340 0.055 0.000 0.263 155 Q C 0.647 176.645 176.000 -0.004 0.000 1.026 155 Q CA -0.117 55.682 55.803 -0.008 0.000 0.912 155 Q CB 0.974 29.711 28.738 -0.002 0.000 1.198 155 Q HN 0.523 nan 8.270 nan 0.000 0.407 156 K N 1.832 122.220 120.400 -0.019 0.000 2.097 156 K HA -0.006 4.347 4.320 0.055 0.000 0.205 156 K C 0.396 176.982 176.600 -0.023 0.000 1.050 156 K CA 0.788 57.064 56.287 -0.019 0.000 0.938 156 K CB -0.019 32.462 32.500 -0.031 0.000 0.718 156 K HN 0.543 nan 8.250 nan 0.000 0.442 157 T N 2.735 117.274 114.554 -0.024 0.000 2.871 157 T HA -0.004 4.379 4.350 0.055 0.000 0.296 157 T C 0.368 175.077 174.700 0.014 0.000 0.998 157 T CA 0.120 62.208 62.100 -0.020 0.000 1.162 157 T CB 0.331 69.187 68.868 -0.020 0.000 0.947 157 T HN 0.303 nan 8.240 nan 0.000 0.536 158 N N -0.089 118.629 118.700 0.030 0.000 2.972 158 N HA -0.146 4.627 4.740 0.055 0.000 0.225 158 N C 0.033 175.648 175.510 0.175 0.000 0.883 158 N CA 1.404 54.518 53.050 0.107 0.000 1.010 158 N CB -1.519 37.021 38.487 0.088 0.000 1.052 158 N HN 0.606 nan 8.380 nan 0.000 0.598 159 T N 1.307 115.926 114.554 0.109 0.000 2.817 159 T HA 0.528 4.911 4.350 0.055 0.000 0.293 159 T C -0.152 174.624 174.700 0.127 0.000 0.964 159 T CA -0.207 61.962 62.100 0.116 0.000 1.085 159 T CB 0.682 69.631 68.868 0.136 0.000 0.921 159 T HN 0.291 nan 8.240 nan 0.000 0.502 160 Y N -0.036 120.312 120.300 0.081 0.000 2.624 160 Y HA 0.747 5.312 4.550 0.025 0.000 0.334 160 Y C -1.829 174.151 175.900 0.132 0.000 1.155 160 Y CA -2.155 55.878 58.100 -0.111 0.000 1.046 160 Y CB 0.910 39.300 38.460 -0.116 0.000 1.316 160 Y HN 0.835 nan 8.280 nan 0.000 0.457 161 W N 0.528 121.884 121.300 0.093 0.000 3.005 161 W HA 0.934 5.607 4.660 0.021 0.000 0.343 161 W C -0.832 175.564 176.519 -0.206 0.000 1.243 161 W CA -1.168 56.083 57.345 -0.158 0.000 1.186 161 W CB 1.099 30.489 29.460 -0.116 0.000 1.453 161 W HN 1.187 nan 8.180 nan 0.000 0.575 162 G N 0.201 108.852 108.800 -0.247 0.000 2.428 162 G HA2 0.630 4.623 3.960 0.055 0.000 0.304 162 G HA3 0.630 4.623 3.960 0.055 0.000 0.304 162 G C -1.860 173.063 174.900 0.039 0.000 1.303 162 G CA -0.435 44.664 45.100 -0.001 0.000 0.825 162 G HN 1.439 nan 8.290 nan 0.000 0.484 163 I N -2.310 118.509 120.570 0.416 0.000 2.994 163 I HA 0.887 5.090 4.170 0.055 0.000 0.306 163 I C -1.462 174.972 176.117 0.528 0.000 1.195 163 I CA -1.367 60.216 61.300 0.472 0.000 1.001 163 I CB 2.649 40.818 38.000 0.281 0.000 1.244 163 I HN 0.690 nan 8.210 nan 0.000 0.437 164 I N 4.180 125.032 120.570 0.470 0.000 2.534 164 I HA 0.400 4.603 4.170 0.055 0.000 0.288 164 I C -1.363 174.889 176.117 0.224 0.000 1.077 164 I CA -1.060 60.418 61.300 0.297 0.000 1.051 164 I CB 1.932 40.031 38.000 0.165 0.000 1.234 164 I HN 0.713 nan 8.210 nan 0.000 0.425 165 L N 8.226 129.490 121.223 0.068 0.000 2.477 165 L HA 0.306 4.679 4.340 0.055 0.000 0.272 165 L C -0.467 176.290 176.870 -0.188 0.000 1.157 165 L CA 0.831 55.464 54.840 -0.345 0.000 0.889 165 L CB 0.566 42.459 42.059 -0.278 0.000 1.158 165 L HN 0.631 nan 8.230 nan 0.000 0.473 166 M N 7.610 127.074 119.600 -0.226 0.000 2.249 166 M HA 0.393 4.906 4.480 0.055 0.000 0.351 166 M C -1.860 174.388 176.300 -0.086 0.000 1.180 166 M CA -1.644 53.596 55.300 -0.100 0.000 1.127 166 M CB 0.914 33.474 32.600 -0.067 0.000 1.546 166 M HN 0.551 nan 8.290 nan 0.000 0.461 167 P HA 0.080 nan 4.420 nan 0.000 0.272 167 P C -1.127 176.159 177.300 -0.023 0.000 1.230 167 P CA -0.234 62.854 63.100 -0.020 0.000 0.788 167 P CB 0.442 32.145 31.700 0.006 0.000 0.949 168 D N 1.000 121.388 120.400 -0.020 0.000 2.382 168 D HA 0.120 4.793 4.640 0.055 0.000 0.240 168 D C 0.181 176.472 176.300 -0.014 0.000 1.146 168 D CA 0.377 54.359 54.000 -0.031 0.000 0.897 168 D CB 0.680 41.454 40.800 -0.043 0.000 1.197 168 D HN 0.293 nan 8.370 nan 0.000 0.432 169 L N 2.573 123.778 121.223 -0.029 0.000 2.502 169 L HA 0.216 4.589 4.340 0.055 0.000 0.247 169 L C -1.568 175.262 176.870 -0.068 0.000 1.180 169 L CA -1.248 53.588 54.840 -0.006 0.000 0.956 169 L CB 1.055 43.116 42.059 0.003 0.000 1.282 169 L HN 0.162 nan 8.230 nan 0.000 0.470 170 P HA 0.085 nan 4.420 nan 0.000 0.230 170 P C -0.016 176.991 177.300 -0.489 0.000 1.168 170 P CA 0.617 63.468 63.100 -0.414 0.000 0.793 170 P CB 0.231 31.515 31.700 -0.692 0.000 0.851 171 F N -0.029 119.917 119.950 -0.008 0.000 2.399 171 F HA 0.398 4.957 4.527 0.054 0.000 0.334 171 F C 0.820 176.616 175.800 -0.007 0.000 1.097 171 F CA -0.912 57.084 58.000 -0.007 0.000 1.076 171 F CB 0.795 39.791 39.000 -0.006 0.000 1.162 171 F HN -0.329 nan 8.300 nan 0.000 0.495 172 I N 1.263 121.933 120.570 0.166 0.000 2.603 172 I HA 0.274 4.476 4.170 0.055 0.000 0.300 172 I C 0.190 176.356 176.117 0.081 0.000 1.017 172 I CA -0.794 60.558 61.300 0.086 0.000 1.098 172 I CB 1.921 39.945 38.000 0.040 0.000 1.279 172 I HN 0.640 nan 8.210 nan 0.000 0.437 173 S N 0.000 115.732 115.700 0.054 0.000 2.498 173 S HA 0.000 4.503 4.470 0.055 0.000 0.327 173 S CA 0.000 58.223 58.200 0.039 0.000 1.107 173 S CB 0.000 63.215 63.200 0.025 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517