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 2gue_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 L N 3.405 124.635 121.223 0.012 0.000 2.360 2 L HA 0.774 5.110 4.340 -0.006 0.000 0.276 2 L C 0.379 177.257 176.870 0.013 0.000 1.121 2 L CA 1.419 56.279 54.840 0.033 0.000 0.845 2 L CB 0.859 42.953 42.059 0.060 0.000 1.143 2 L HN 0.793 nan 8.230 nan 0.000 0.452 3 T N 3.791 118.358 114.554 0.021 0.000 2.671 3 T HA 0.587 4.933 4.350 -0.006 0.000 0.300 3 T C -1.582 173.161 174.700 0.071 0.000 1.238 3 T CA -0.412 61.690 62.100 0.004 0.000 1.020 3 T CB 0.778 69.614 68.868 -0.052 0.000 1.503 3 T HN 0.883 nan 8.240 nan 0.000 0.497 4 H N 0.501 119.537 119.070 -0.058 0.000 3.012 4 H HA 0.737 5.290 4.556 -0.006 0.000 0.367 4 H C -1.288 173.982 175.328 -0.097 0.000 1.211 4 H CA -0.919 55.092 56.048 -0.061 0.000 1.139 4 H CB 1.671 31.390 29.762 -0.071 0.000 1.838 4 H HN 0.726 nan 8.280 nan 0.000 0.550 5 R N 1.730 122.200 120.500 -0.051 0.000 2.621 5 R HA 0.361 4.698 4.340 -0.006 0.000 0.284 5 R C -1.207 174.829 176.300 -0.441 0.000 0.998 5 R CA -0.781 55.129 56.100 -0.316 0.000 0.895 5 R CB 2.060 32.152 30.300 -0.346 0.000 1.195 5 R HN 0.623 nan 8.270 nan 0.000 0.450 6 K N 3.321 123.411 120.400 -0.517 0.000 2.143 6 K HA 0.370 4.687 4.320 -0.006 0.000 0.272 6 K C -1.120 174.987 176.600 -0.822 0.000 1.001 6 K CA -0.160 55.864 56.287 -0.440 0.000 0.915 6 K CB 0.797 33.181 32.500 -0.194 0.000 1.047 6 K HN 0.341 nan 8.250 nan 0.000 0.458 7 F N -0.388 119.560 119.950 -0.003 0.000 2.599 7 F HA 0.538 5.062 4.527 -0.006 0.000 0.311 7 F C 0.647 176.447 175.800 0.000 0.000 1.076 7 F CA -0.457 57.542 58.000 -0.002 0.000 0.937 7 F CB 2.070 41.071 39.000 0.001 0.000 1.282 7 F HN 0.774 nan 8.300 nan 0.000 0.460 8 G N 0.222 109.128 108.800 0.176 0.000 2.526 8 G HA2 0.382 4.338 3.960 -0.006 0.000 0.250 8 G HA3 0.382 4.338 3.960 -0.006 0.000 0.250 8 G C -0.305 174.632 174.900 0.061 0.000 1.289 8 G CA -0.468 44.698 45.100 0.109 0.000 0.947 8 G HN 1.285 nan 8.290 nan 0.000 0.517 9 G N -1.875 106.955 108.800 0.050 0.000 2.890 9 G HA2 0.712 4.668 3.960 -0.006 0.000 0.189 9 G HA3 0.712 4.668 3.960 -0.006 0.000 0.189 9 G C 1.234 176.149 174.900 0.026 0.000 1.342 9 G CA 1.123 46.243 45.100 0.033 0.000 1.026 9 G HN 1.997 nan 8.290 nan 0.000 0.579 10 S N -1.321 114.393 115.700 0.023 0.000 2.559 10 S HA 0.359 4.825 4.470 -0.006 0.000 0.226 10 S C 1.182 175.796 174.600 0.023 0.000 1.000 10 S CA 0.372 58.583 58.200 0.018 0.000 0.948 10 S CB 0.335 63.543 63.200 0.013 0.000 0.870 10 S HN 0.847 nan 8.310 nan 0.000 0.497 11 G N 0.621 109.439 108.800 0.030 0.000 2.653 11 G HA2 0.525 4.481 3.960 -0.006 0.000 0.265 11 G HA3 0.525 4.481 3.960 -0.006 0.000 0.265 11 G C 0.500 175.428 174.900 0.046 0.000 1.237 11 G CA 0.047 45.168 45.100 0.036 0.000 0.946 11 G HN 1.335 nan 8.290 nan 0.000 0.522 12 G N -1.635 107.197 108.800 0.053 0.000 2.699 12 G HA2 0.208 4.165 3.960 -0.006 0.000 0.686 12 G HA3 0.208 4.165 3.960 -0.006 0.000 0.686 12 G C -0.143 174.799 174.900 0.071 0.000 1.301 12 G CA -0.118 45.026 45.100 0.073 0.000 0.816 12 G HN 1.364 nan 8.290 nan 0.000 0.595 13 S N 1.792 117.548 115.700 0.093 0.000 2.562 13 S HA 0.656 5.123 4.470 -0.006 0.000 0.275 13 S C -1.748 172.930 174.600 0.130 0.000 1.281 13 S CA -0.678 57.580 58.200 0.096 0.000 1.045 13 S CB 1.355 64.613 63.200 0.097 0.000 0.962 13 S HN 0.759 nan 8.310 nan 0.000 0.503 14 P HA 0.523 nan 4.420 nan 0.000 0.274 14 P C -0.887 176.485 177.300 0.121 0.000 1.231 14 P CA -0.518 62.594 63.100 0.020 0.000 0.790 14 P CB 0.259 31.951 31.700 -0.013 0.000 0.951 15 F N -1.726 118.242 119.950 0.031 0.000 2.613 15 F HA 0.728 5.251 4.527 -0.007 0.000 0.310 15 F C -0.650 175.159 175.800 0.015 0.000 1.085 15 F CA -1.184 56.835 58.000 0.032 0.000 0.945 15 F CB 1.203 40.222 39.000 0.033 0.000 1.298 15 F HN 0.212 nan 8.300 nan 0.000 0.455 16 S N 0.420 116.276 115.700 0.260 0.000 2.549 16 S HA 0.550 5.016 4.470 -0.006 0.000 0.297 16 S C 1.001 175.766 174.600 0.275 0.000 1.115 16 S CA -0.029 58.254 58.200 0.138 0.000 1.059 16 S CB 1.230 64.440 63.200 0.016 0.000 1.046 16 S HN 1.201 nan 8.310 nan 0.000 0.506 17 G N 2.416 111.326 108.800 0.183 0.000 2.443 17 G HA2 -0.020 3.936 3.960 -0.006 0.000 0.219 17 G HA3 -0.020 3.936 3.960 -0.006 0.000 0.219 17 G C 0.415 175.370 174.900 0.092 0.000 1.131 17 G CA 0.359 45.553 45.100 0.156 0.000 0.775 17 G HN 0.573 nan 8.290 nan 0.000 0.547 18 L N 1.415 122.661 121.223 0.038 0.000 2.282 18 L HA 0.525 4.861 4.340 -0.006 0.000 0.287 18 L C 0.973 177.892 176.870 0.081 0.000 1.075 18 L CA -0.017 54.833 54.840 0.016 0.000 0.839 18 L CB 1.211 43.211 42.059 -0.097 0.000 1.219 18 L HN -0.071 nan 8.230 nan 0.000 0.434 19 S N 1.330 117.146 115.700 0.194 0.000 2.468 19 S HA 0.202 4.668 4.470 -0.006 0.000 0.226 19 S C 0.415 175.283 174.600 0.447 0.000 1.051 19 S CA 0.490 58.867 58.200 0.296 0.000 0.943 19 S CB 0.093 63.399 63.200 0.176 0.000 0.810 19 S HN 0.785 nan 8.310 nan 0.000 0.509 20 S N 0.192 116.103 115.700 0.351 0.000 2.570 20 S HA 0.740 5.207 4.470 -0.006 0.000 0.270 20 S C -1.386 173.359 174.600 0.242 0.000 1.149 20 S CA -0.938 57.429 58.200 0.279 0.000 0.837 20 S CB 1.282 64.570 63.200 0.148 0.000 1.124 20 S HN 0.185 nan 8.310 nan 0.000 0.465 21 I N 1.247 121.913 120.570 0.160 0.000 2.569 21 I HA 0.763 4.929 4.170 -0.006 0.000 0.290 21 I C -0.149 175.973 176.117 0.009 0.000 1.088 21 I CA -0.829 60.501 61.300 0.050 0.000 1.047 21 I CB 1.876 39.831 38.000 -0.074 0.000 1.237 21 I HN 1.023 nan 8.210 nan 0.000 0.421 22 A N 5.271 128.145 122.820 0.089 0.000 2.532 22 A HA 0.962 5.279 4.320 -0.006 0.000 0.290 22 A C -1.022 176.683 177.584 0.202 0.000 1.143 22 A CA -0.650 51.501 52.037 0.190 0.000 0.728 22 A CB 2.229 21.314 19.000 0.142 0.000 1.317 22 A HN 0.674 nan 8.150 nan 0.000 0.414 23 V N -1.830 118.200 119.914 0.194 0.000 3.007 23 V HA 0.778 4.894 4.120 -0.006 0.000 0.311 23 V C -0.784 175.323 176.094 0.022 0.000 1.120 23 V CA -1.108 61.266 62.300 0.123 0.000 0.980 23 V CB 1.855 33.798 31.823 0.200 0.000 1.033 23 V HN 0.897 nan 8.190 nan 0.000 0.429 24 R N 2.298 122.824 120.500 0.043 0.000 2.346 24 R HA 0.789 5.125 4.340 -0.006 0.000 0.311 24 R C -0.406 175.932 176.300 0.063 0.000 0.983 24 R CA -0.116 56.006 56.100 0.038 0.000 0.880 24 R CB 1.787 32.130 30.300 0.071 0.000 1.100 24 R HN 1.092 nan 8.270 nan 0.000 0.453 25 S N 0.107 115.838 115.700 0.051 0.000 2.556 25 S HA 0.699 5.165 4.470 -0.006 0.000 0.271 25 S C -0.064 174.589 174.600 0.088 0.000 1.135 25 S CA -0.627 57.634 58.200 0.101 0.000 0.858 25 S CB 2.297 65.570 63.200 0.122 0.000 1.114 25 S HN 0.627 nan 8.310 nan 0.000 0.468 26 G N 0.971 109.835 108.800 0.107 0.000 2.542 26 G HA2 0.341 4.297 3.960 -0.006 0.000 0.208 26 G HA3 0.341 4.297 3.960 -0.006 0.000 0.208 26 G C 0.967 175.874 174.900 0.011 0.000 1.976 26 G CA 0.366 45.504 45.100 0.062 0.000 0.722 26 G HN 1.296 nan 8.290 nan 0.000 0.798 27 S N -1.057 114.608 115.700 -0.059 0.000 2.517 27 S HA 0.416 4.883 4.470 -0.006 0.000 0.214 27 S C 0.398 174.781 174.600 -0.362 0.000 0.991 27 S CA -0.125 57.938 58.200 -0.227 0.000 0.906 27 S CB -0.160 62.832 63.200 -0.346 0.000 0.789 27 S HN 0.285 nan 8.310 nan 0.000 0.513 28 Y N 0.143 120.476 120.300 0.056 0.000 2.772 28 Y HA 0.694 5.241 4.550 -0.005 0.000 0.324 28 Y C -0.385 175.587 175.900 0.120 0.000 1.169 28 Y CA -1.680 56.465 58.100 0.077 0.000 1.198 28 Y CB 0.341 38.824 38.460 0.038 0.000 1.402 28 Y HN -0.027 nan 8.280 nan 0.000 0.577 29 L N 1.725 123.166 121.223 0.364 0.000 2.255 29 L HA 0.259 4.595 4.340 -0.006 0.000 0.289 29 L C 0.595 177.632 176.870 0.279 0.000 1.046 29 L CA 0.295 55.296 54.840 0.269 0.000 0.816 29 L CB 0.553 42.753 42.059 0.235 0.000 1.197 29 L HN 0.639 nan 8.230 nan 0.000 0.427 30 D N 2.737 123.265 120.400 0.214 0.000 2.213 30 D HA 0.161 4.797 4.640 -0.006 0.000 0.205 30 D C 0.359 176.681 176.300 0.038 0.000 0.961 30 D CA 0.704 54.780 54.000 0.128 0.000 0.853 30 D CB 0.749 41.591 40.800 0.070 0.000 0.967 30 D HN 0.519 nan 8.370 nan 0.000 0.496 31 A N 0.384 123.227 122.820 0.038 0.000 2.589 31 A HA 0.570 4.886 4.320 -0.006 0.000 0.296 31 A C -1.560 176.032 177.584 0.013 0.000 1.062 31 A CA -0.606 51.391 52.037 -0.067 0.000 0.686 31 A CB 1.652 20.485 19.000 -0.278 0.000 1.282 31 A HN 0.093 nan 8.150 nan 0.000 0.404 32 I N 1.517 122.096 120.570 0.015 0.000 2.441 32 I HA 0.662 4.828 4.170 -0.006 0.000 0.295 32 I C -1.496 174.655 176.117 0.057 0.000 0.994 32 I CA -1.244 60.106 61.300 0.084 0.000 1.144 32 I CB 1.261 39.340 38.000 0.132 0.000 1.314 32 I HN 0.530 nan 8.210 nan 0.000 0.445 33 I N 8.257 128.876 120.570 0.082 0.000 2.362 33 I HA 0.389 4.555 4.170 -0.006 0.000 0.289 33 I C -0.546 175.643 176.117 0.121 0.000 0.994 33 I CA -0.003 61.343 61.300 0.077 0.000 1.158 33 I CB 1.383 39.428 38.000 0.076 0.000 1.315 33 I HN 0.341 nan 8.210 nan 0.000 0.451 34 I N 5.640 126.304 120.570 0.155 0.000 2.389 34 I HA 0.303 4.469 4.170 -0.006 0.000 0.288 34 I C -0.335 175.863 176.117 0.135 0.000 0.999 34 I CA -0.560 60.837 61.300 0.161 0.000 1.129 34 I CB 1.332 39.445 38.000 0.189 0.000 1.288 34 I HN 0.560 nan 8.210 nan 0.000 0.444 35 D N 5.377 125.854 120.400 0.128 0.000 2.733 35 D HA -0.231 4.405 4.640 -0.006 0.000 0.232 35 D C 1.152 177.497 176.300 0.076 0.000 1.161 35 D CA 1.677 55.739 54.000 0.104 0.000 0.653 35 D CB -1.092 39.765 40.800 0.096 0.000 1.052 35 D HN 1.135 nan 8.370 nan 0.000 0.424 36 G N -2.707 106.136 108.800 0.072 0.000 2.195 36 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.246 36 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.246 36 G C 0.329 175.247 174.900 0.030 0.000 0.984 36 G CA 0.091 45.221 45.100 0.050 0.000 0.633 36 G HN 0.606 nan 8.290 nan 0.000 0.525 37 V N 1.444 121.367 119.914 0.015 0.000 2.432 37 V HA 0.527 4.643 4.120 -0.006 0.000 0.275 37 V C 0.497 176.451 176.094 -0.234 0.000 1.043 37 V CA -0.544 61.708 62.300 -0.080 0.000 0.925 37 V CB 1.351 33.148 31.823 -0.042 0.000 0.985 37 V HN 0.479 nan 8.190 nan 0.000 0.466 38 H N 4.601 123.461 119.070 -0.349 0.000 2.580 38 H HA 0.410 4.962 4.556 -0.006 0.000 0.322 38 H C -0.553 174.484 175.328 -0.485 0.000 1.082 38 H CA -0.165 55.710 56.048 -0.288 0.000 1.383 38 H CB 0.415 30.090 29.762 -0.146 0.000 1.450 38 H HN 0.706 nan 8.280 nan 0.000 0.505 39 H N 4.194 123.048 119.070 -0.360 0.000 3.092 39 H HA 0.444 4.997 4.556 -0.006 0.000 0.308 39 H C 0.253 175.401 175.328 -0.301 0.000 1.047 39 H CA 0.043 55.971 56.048 -0.198 0.000 1.466 39 H CB 1.066 30.791 29.762 -0.062 0.000 1.597 39 H HN 1.059 nan 8.280 nan 0.000 0.512 40 G N 1.266 109.984 108.800 -0.137 0.000 2.302 40 G HA2 0.187 4.143 3.960 -0.006 0.000 0.276 40 G HA3 0.187 4.143 3.960 -0.006 0.000 0.276 40 G C -0.238 174.696 174.900 0.057 0.000 1.316 40 G CA -0.342 44.703 45.100 -0.092 0.000 0.988 40 G HN 0.733 nan 8.290 nan 0.000 0.479 41 G N -1.683 107.115 108.800 -0.003 0.000 2.736 41 G HA2 0.534 4.490 3.960 -0.006 0.000 0.229 41 G HA3 0.534 4.490 3.960 -0.006 0.000 0.229 41 G C 0.875 175.840 174.900 0.109 0.000 1.380 41 G CA 1.115 46.220 45.100 0.007 0.000 1.040 41 G HN 1.329 nan 8.290 nan 0.000 0.568 42 S N -1.153 114.536 115.700 -0.017 0.000 2.526 42 S HA 0.287 4.753 4.470 -0.006 0.000 0.220 42 S C 1.306 175.904 174.600 -0.003 0.000 1.017 42 S CA 0.266 58.465 58.200 -0.002 0.000 0.930 42 S CB 0.063 63.237 63.200 -0.043 0.000 0.856 42 S HN 0.855 nan 8.310 nan 0.000 0.497 43 G N 0.696 109.474 108.800 -0.036 0.000 2.712 43 G HA2 0.457 4.413 3.960 -0.006 0.000 0.258 43 G HA3 0.457 4.413 3.960 -0.006 0.000 0.258 43 G C 0.628 175.557 174.900 0.048 0.000 1.241 43 G CA 0.201 45.307 45.100 0.010 0.000 0.923 43 G HN 0.750 nan 8.290 nan 0.000 0.548 44 G N -0.467 108.376 108.800 0.071 0.000 2.806 44 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.236 44 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.236 44 G C -0.117 174.806 174.900 0.039 0.000 1.387 44 G CA -0.005 45.135 45.100 0.067 0.000 0.884 44 G HN 0.909 nan 8.290 nan 0.000 0.560 45 N N -0.697 118.019 118.700 0.026 0.000 2.456 45 N HA 0.464 5.200 4.740 -0.006 0.000 0.296 45 N C -0.384 175.115 175.510 -0.020 0.000 1.102 45 N CA -0.677 52.375 53.050 0.004 0.000 0.924 45 N CB 2.116 40.603 38.487 0.001 0.000 1.186 45 N HN 0.559 nan 8.380 nan 0.000 0.492 46 L N 1.798 123.009 121.223 -0.020 0.000 2.281 46 L HA 0.168 4.505 4.340 -0.006 0.000 0.285 46 L C 0.719 177.537 176.870 -0.086 0.000 1.074 46 L CA -0.133 54.688 54.840 -0.031 0.000 0.817 46 L CB 0.272 42.333 42.059 0.004 0.000 1.168 46 L HN 0.619 nan 8.230 nan 0.000 0.434 47 S N 6.875 122.463 115.700 -0.187 0.000 2.584 47 S HA 0.492 4.959 4.470 -0.006 0.000 0.270 47 S C -2.183 172.366 174.600 -0.084 0.000 1.346 47 S CA -0.957 57.056 58.200 -0.311 0.000 1.018 47 S CB 0.122 62.850 63.200 -0.786 0.000 0.899 47 S HN 0.662 nan 8.310 nan 0.000 0.542 48 P HA 0.084 nan 4.420 nan 0.000 0.269 48 P C -0.478 176.919 177.300 0.162 0.000 1.211 48 P CA -0.086 63.055 63.100 0.069 0.000 0.781 48 P CB -0.089 31.669 31.700 0.097 0.000 0.877 49 T N 2.150 116.786 114.554 0.138 0.000 2.743 49 T HA 0.261 4.607 4.350 -0.006 0.000 0.293 49 T C -0.255 174.547 174.700 0.170 0.000 0.945 49 T CA 0.042 62.235 62.100 0.156 0.000 1.030 49 T CB -0.309 68.609 68.868 0.082 0.000 0.912 49 T HN 0.180 nan 8.240 nan 0.000 0.483 50 F N 3.817 123.802 119.950 0.058 0.000 2.404 50 F HA 0.370 4.893 4.527 -0.007 0.000 0.358 50 F C 0.319 175.989 175.800 -0.217 0.000 1.120 50 F CA -0.454 57.507 58.000 -0.064 0.000 1.144 50 F CB 0.545 39.492 39.000 -0.089 0.000 1.133 50 F HN 0.384 nan 8.300 nan 0.000 0.495 51 T N 7.155 121.464 114.554 -0.408 0.000 2.779 51 T HA 0.377 4.723 4.350 -0.006 0.000 0.280 51 T C -0.561 173.909 174.700 -0.383 0.000 0.987 51 T CA -0.293 61.677 62.100 -0.218 0.000 0.966 51 T CB 0.313 69.113 68.868 -0.113 0.000 0.933 51 T HN 0.215 nan 8.240 nan 0.000 0.442 52 F N 2.048 122.066 119.950 0.113 0.000 2.484 52 F HA 0.449 4.972 4.527 -0.007 0.000 0.360 52 F C 1.525 177.359 175.800 0.057 0.000 1.101 52 F CA -0.160 57.937 58.000 0.162 0.000 1.251 52 F CB 0.349 39.479 39.000 0.217 0.000 1.132 52 F HN 0.664 nan 8.300 nan 0.000 0.570 53 G N 1.133 110.038 108.800 0.175 0.000 2.616 53 G HA2 0.219 4.175 3.960 -0.006 0.000 0.268 53 G HA3 0.219 4.175 3.960 -0.006 0.000 0.268 53 G C -0.309 174.686 174.900 0.158 0.000 1.213 53 G CA -0.708 44.461 45.100 0.115 0.000 0.926 53 G HN 0.622 nan 8.290 nan 0.000 0.523 54 S N -0.933 114.836 115.700 0.114 0.000 2.563 54 S HA 0.362 4.828 4.470 -0.006 0.000 0.294 54 S C 1.651 176.321 174.600 0.116 0.000 1.279 54 S CA 1.233 59.505 58.200 0.119 0.000 1.069 54 S CB -0.120 63.135 63.200 0.092 0.000 0.828 54 S HN 2.111 nan 8.310 nan 0.000 0.497 55 G N 3.066 111.946 108.800 0.134 0.000 2.175 55 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.265 55 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.265 55 G C -0.042 174.931 174.900 0.121 0.000 0.979 55 G CA 0.738 45.919 45.100 0.135 0.000 0.663 55 G HN 0.772 nan 8.290 nan 0.000 0.533 56 E N -0.183 120.104 120.200 0.146 0.000 2.231 56 E HA 0.668 5.014 4.350 -0.006 0.000 0.277 56 E C -0.105 176.617 176.600 0.203 0.000 0.999 56 E CA -1.107 55.365 56.400 0.120 0.000 0.827 56 E CB 0.642 30.496 29.700 0.257 0.000 1.101 56 E HN 0.624 nan 8.360 nan 0.000 0.393 57 Y N 0.406 120.776 120.300 0.116 0.000 2.624 57 Y HA 0.423 4.969 4.550 -0.006 0.000 0.334 57 Y C -1.000 174.875 175.900 -0.042 0.000 1.155 57 Y CA -1.302 56.719 58.100 -0.132 0.000 1.046 57 Y CB 0.276 38.642 38.460 -0.156 0.000 1.316 57 Y HN 0.298 nan 8.280 nan 0.000 0.457 58 I N 2.778 123.357 120.570 0.015 0.000 2.587 58 I HA 0.100 4.266 4.170 -0.006 0.000 0.284 58 I C 0.711 176.929 176.117 0.168 0.000 1.134 58 I CA 0.613 61.899 61.300 -0.024 0.000 1.410 58 I CB 1.013 38.819 38.000 -0.325 0.000 1.392 58 I HN 0.845 nan 8.210 nan 0.000 0.545 59 S N 3.664 119.454 115.700 0.150 0.000 2.506 59 S HA 0.149 4.615 4.470 -0.006 0.000 0.219 59 S C 0.537 175.192 174.600 0.092 0.000 1.031 59 S CA -0.336 57.962 58.200 0.163 0.000 0.911 59 S CB 0.240 63.507 63.200 0.111 0.000 0.812 59 S HN 0.720 nan 8.310 nan 0.000 0.497 60 N N 0.672 119.424 118.700 0.087 0.000 2.336 60 N HA 0.477 5.213 4.740 -0.006 0.000 0.290 60 N C -1.941 173.633 175.510 0.107 0.000 1.058 60 N CA -0.202 52.890 53.050 0.069 0.000 0.865 60 N CB 2.184 40.712 38.487 0.068 0.000 1.581 60 N HN 0.417 nan 8.380 nan 0.000 0.480 61 M N 2.325 121.962 119.600 0.061 0.000 2.271 61 M HA 0.395 4.871 4.480 -0.006 0.000 0.285 61 M C -1.590 174.745 176.300 0.059 0.000 1.059 61 M CA -0.284 55.078 55.300 0.104 0.000 0.940 61 M CB 1.776 34.417 32.600 0.068 0.000 1.636 61 M HN 0.272 nan 8.290 nan 0.000 0.460 62 T N 6.305 120.906 114.554 0.079 0.000 2.772 62 T HA 0.590 4.936 4.350 -0.006 0.000 0.288 62 T C -0.551 174.189 174.700 0.067 0.000 0.994 62 T CA -0.306 61.824 62.100 0.049 0.000 0.951 62 T CB 0.327 69.211 68.868 0.027 0.000 0.933 62 T HN 0.565 nan 8.240 nan 0.000 0.447 63 I N 3.908 124.513 120.570 0.057 0.000 2.411 63 I HA 0.369 4.536 4.170 -0.006 0.000 0.284 63 I C 0.316 176.469 176.117 0.060 0.000 1.012 63 I CA -0.846 60.498 61.300 0.073 0.000 1.119 63 I CB 1.380 39.424 38.000 0.074 0.000 1.261 63 I HN 0.324 nan 8.210 nan 0.000 0.448 64 R N 4.693 125.233 120.500 0.066 0.000 2.308 64 R HA 0.582 4.918 4.340 -0.006 0.000 0.305 64 R C -0.279 176.073 176.300 0.087 0.000 1.053 64 R CA -0.315 55.823 56.100 0.062 0.000 0.957 64 R CB 1.326 31.657 30.300 0.052 0.000 1.022 64 R HN 0.750 nan 8.270 nan 0.000 0.461 65 S N 0.295 116.041 115.700 0.077 0.000 2.565 65 S HA 0.762 5.228 4.470 -0.006 0.000 0.269 65 S C -0.329 174.312 174.600 0.068 0.000 1.153 65 S CA -0.364 57.889 58.200 0.087 0.000 0.835 65 S CB 2.296 65.535 63.200 0.066 0.000 1.122 65 S HN 0.658 nan 8.310 nan 0.000 0.462 66 G N 0.524 109.365 108.800 0.068 0.000 3.481 66 G HA2 0.394 4.350 3.960 -0.006 0.000 0.180 66 G HA3 0.394 4.350 3.960 -0.006 0.000 0.180 66 G C -0.544 174.347 174.900 -0.014 0.000 1.345 66 G CA -0.075 45.053 45.100 0.046 0.000 1.104 66 G HN 0.580 nan 8.290 nan 0.000 0.749 67 D N -0.562 119.819 120.400 -0.032 0.000 2.289 67 D HA 0.236 4.873 4.640 -0.006 0.000 0.207 67 D C -0.159 175.800 176.300 -0.568 0.000 0.966 67 D CA 0.773 54.634 54.000 -0.231 0.000 0.868 67 D CB 0.206 40.903 40.800 -0.172 0.000 0.943 67 D HN 0.220 nan 8.370 nan 0.000 0.514 68 Y N -0.585 119.691 120.300 -0.040 0.000 2.693 68 Y HA 0.388 4.934 4.550 -0.007 0.000 0.331 68 Y C 0.244 176.175 175.900 0.051 0.000 1.092 68 Y CA -1.342 56.737 58.100 -0.036 0.000 1.131 68 Y CB 1.217 39.560 38.460 -0.195 0.000 1.318 68 Y HN -0.326 nan 8.280 nan 0.000 0.510 69 I N 1.515 122.235 120.570 0.250 0.000 2.352 69 I HA 0.071 4.238 4.170 -0.006 0.000 0.290 69 I C -0.264 176.028 176.117 0.292 0.000 1.036 69 I CA 0.196 61.628 61.300 0.220 0.000 1.336 69 I CB 0.995 39.108 38.000 0.188 0.000 1.407 69 I HN 0.802 nan 8.210 nan 0.000 0.497 70 D N 3.828 124.378 120.400 0.250 0.000 2.324 70 D HA 0.066 4.703 4.640 -0.006 0.000 0.212 70 D C 0.479 176.872 176.300 0.156 0.000 0.984 70 D CA 0.715 54.863 54.000 0.247 0.000 0.885 70 D CB 0.528 41.433 40.800 0.175 0.000 0.996 70 D HN 0.453 nan 8.370 nan 0.000 0.505 71 N N -0.153 118.632 118.700 0.142 0.000 2.745 71 N HA 0.337 5.073 4.740 -0.006 0.000 0.256 71 N C -2.022 173.567 175.510 0.131 0.000 1.268 71 N CA -0.395 52.723 53.050 0.113 0.000 0.887 71 N CB 1.504 40.026 38.487 0.057 0.000 1.575 71 N HN -0.157 nan 8.380 nan 0.000 0.496 72 I N 1.283 121.943 120.570 0.149 0.000 2.607 72 I HA 0.353 4.519 4.170 -0.006 0.000 0.290 72 I C -0.551 175.649 176.117 0.140 0.000 1.129 72 I CA -0.431 60.986 61.300 0.195 0.000 1.042 72 I CB 2.115 40.308 38.000 0.323 0.000 1.242 72 I HN 0.600 nan 8.210 nan 0.000 0.421 73 S N 4.800 120.568 115.700 0.114 0.000 2.588 73 S HA 0.897 5.363 4.470 -0.006 0.000 0.275 73 S C -0.954 173.734 174.600 0.147 0.000 1.130 73 S CA -0.712 57.496 58.200 0.013 0.000 0.855 73 S CB 2.352 65.489 63.200 -0.105 0.000 1.116 73 S HN 0.548 nan 8.310 nan 0.000 0.472 74 F N -1.141 118.868 119.950 0.098 0.000 2.685 74 F HA 0.863 5.386 4.527 -0.005 0.000 0.315 74 F C -0.783 175.018 175.800 0.002 0.000 1.126 74 F CA -0.984 57.037 58.000 0.035 0.000 0.950 74 F CB 1.141 40.154 39.000 0.022 0.000 1.360 74 F HN 0.813 nan 8.300 nan 0.000 0.469 75 E N 0.461 120.872 120.200 0.353 0.000 2.312 75 E HA 0.525 4.871 4.350 -0.006 0.000 0.267 75 E C -1.144 175.632 176.600 0.293 0.000 0.894 75 E CA -0.833 55.720 56.400 0.254 0.000 0.773 75 E CB 2.446 32.217 29.700 0.119 0.000 1.241 75 E HN 0.937 nan 8.360 nan 0.000 0.432 76 T N -0.152 114.554 114.554 0.253 0.000 2.897 76 T HA 0.173 4.520 4.350 -0.006 0.000 0.278 76 T C 1.116 175.823 174.700 0.011 0.000 0.981 76 T CA -0.563 61.638 62.100 0.169 0.000 0.973 76 T CB 0.790 69.839 68.868 0.303 0.000 1.092 76 T HN 0.580 nan 8.240 nan 0.000 0.543 77 N N 0.511 119.092 118.700 -0.198 0.000 2.512 77 N HA -0.077 4.660 4.740 -0.006 0.000 0.183 77 N C 1.003 176.425 175.510 -0.147 0.000 1.073 77 N CA 0.572 53.456 53.050 -0.277 0.000 0.911 77 N CB -0.352 37.722 38.487 -0.689 0.000 0.964 77 N HN 0.484 nan 8.380 nan 0.000 0.447 78 M N -0.782 118.777 119.600 -0.068 0.000 2.383 78 M HA 0.266 4.742 4.480 -0.006 0.000 0.247 78 M C 0.991 177.313 176.300 0.038 0.000 1.117 78 M CA 0.294 55.589 55.300 -0.008 0.000 0.995 78 M CB -0.077 32.536 32.600 0.021 0.000 1.480 78 M HN 0.400 nan 8.290 nan 0.000 0.485 79 G N 1.414 110.244 108.800 0.051 0.000 2.195 79 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.246 79 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.246 79 G C 0.382 175.343 174.900 0.100 0.000 0.984 79 G CA -0.018 45.117 45.100 0.059 0.000 0.633 79 G HN 0.425 nan 8.290 nan 0.000 0.525 80 R N -0.026 120.575 120.500 0.169 0.000 2.637 80 R HA 0.757 5.094 4.340 -0.006 0.000 0.269 80 R C 0.549 177.006 176.300 0.261 0.000 1.089 80 R CA -0.013 56.239 56.100 0.252 0.000 1.177 80 R CB 0.482 31.006 30.300 0.375 0.000 1.091 80 R HN 0.348 nan 8.270 nan 0.000 0.540 81 R N 0.573 121.213 120.500 0.233 0.000 2.698 81 R HA 0.384 4.720 4.340 -0.006 0.000 0.275 81 R C -1.628 174.614 176.300 -0.097 0.000 1.001 81 R CA -0.760 55.346 56.100 0.010 0.000 0.896 81 R CB 1.881 32.170 30.300 -0.019 0.000 1.218 81 R HN 0.441 nan 8.270 nan 0.000 0.462 82 F N 1.023 120.552 119.950 -0.702 0.000 2.547 82 F HA 0.629 5.152 4.527 -0.005 0.000 0.316 82 F C 0.328 175.764 175.800 -0.607 0.000 1.121 82 F CA 0.507 58.055 58.000 -0.754 0.000 0.911 82 F CB 1.884 39.852 39.000 -1.721 0.000 1.179 82 F HN 0.778 nan 8.300 nan 0.000 0.443 83 G N 4.699 112.834 108.800 -1.107 0.000 2.693 83 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.226 83 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.226 83 G C -3.032 171.429 174.900 -0.732 0.000 1.354 83 G CA -0.760 43.588 45.100 -1.253 0.000 0.873 83 G HN 0.644 nan 8.290 nan 0.000 0.562 84 P HA 0.610 nan 4.420 nan 0.000 0.275 84 P C -1.077 175.856 177.300 -0.612 0.000 1.228 84 P CA -0.087 62.748 63.100 -0.441 0.000 0.786 84 P CB 0.369 31.939 31.700 -0.217 0.000 0.927 85 Y N 0.469 120.672 120.300 -0.163 0.000 2.442 85 Y HA 0.651 5.199 4.550 -0.003 0.000 0.344 85 Y C 0.897 176.776 175.900 -0.035 0.000 0.976 85 Y CA 0.022 58.047 58.100 -0.124 0.000 1.040 85 Y CB 2.286 40.646 38.460 -0.166 0.000 1.228 85 Y HN 0.854 nan 8.280 nan 0.000 0.451 86 G N 0.460 109.338 108.800 0.131 0.000 2.343 86 G HA2 0.353 4.309 3.960 -0.006 0.000 0.562 86 G HA3 0.353 4.309 3.960 -0.006 0.000 0.562 86 G C -0.385 174.518 174.900 0.005 0.000 1.269 86 G CA -0.540 44.609 45.100 0.083 0.000 1.011 86 G HN 0.960 nan 8.290 nan 0.000 0.498 87 G N -1.238 107.535 108.800 -0.046 0.000 2.588 87 G HA2 0.584 4.541 3.960 -0.006 0.000 0.281 87 G HA3 0.584 4.541 3.960 -0.006 0.000 0.281 87 G C 1.245 176.109 174.900 -0.060 0.000 1.236 87 G CA 0.974 46.014 45.100 -0.100 0.000 0.969 87 G HN 1.755 nan 8.290 nan 0.000 0.504 88 S N -0.829 114.831 115.700 -0.068 0.000 2.593 88 S HA 0.229 4.696 4.470 -0.006 0.000 0.217 88 S C 1.320 175.903 174.600 -0.028 0.000 0.966 88 S CA 0.035 58.211 58.200 -0.041 0.000 0.914 88 S CB 0.122 63.298 63.200 -0.040 0.000 0.776 88 S HN 0.859 nan 8.310 nan 0.000 0.523 89 G N 0.887 109.663 108.800 -0.040 0.000 2.611 89 G HA2 0.499 4.456 3.960 -0.006 0.000 0.273 89 G HA3 0.499 4.456 3.960 -0.006 0.000 0.273 89 G C 0.575 175.502 174.900 0.045 0.000 1.305 89 G CA -0.063 45.038 45.100 0.001 0.000 1.010 89 G HN 1.094 nan 8.290 nan 0.000 0.509 90 G N -1.635 107.207 108.800 0.070 0.000 2.855 90 G HA2 0.150 4.106 3.960 -0.006 0.000 0.352 90 G HA3 0.150 4.106 3.960 -0.006 0.000 0.352 90 G C 0.291 175.218 174.900 0.046 0.000 1.415 90 G CA 0.328 45.472 45.100 0.074 0.000 0.871 90 G HN 1.758 nan 8.290 nan 0.000 0.543 91 S N -0.317 115.408 115.700 0.041 0.000 2.562 91 S HA 0.703 5.170 4.470 -0.006 0.000 0.275 91 S C 0.692 175.308 174.600 0.028 0.000 1.281 91 S CA 0.685 58.902 58.200 0.028 0.000 1.045 91 S CB 0.851 64.065 63.200 0.023 0.000 0.962 91 S HN 2.201 nan 8.310 nan 0.000 0.503 92 A N 4.593 127.425 122.820 0.020 0.000 2.328 92 A HA 0.591 4.907 4.320 -0.006 0.000 0.284 92 A C -0.267 177.326 177.584 0.015 0.000 1.160 92 A CA -0.673 51.375 52.037 0.019 0.000 0.818 92 A CB -0.065 18.942 19.000 0.012 0.000 1.087 92 A HN 0.925 nan 8.150 nan 0.000 0.504 93 N N 0.229 118.939 118.700 0.015 0.000 2.269 93 N HA 0.653 5.390 4.740 -0.006 0.000 0.304 93 N C -0.960 174.551 175.510 0.001 0.000 1.072 93 N CA -0.315 52.739 53.050 0.007 0.000 0.802 93 N CB 2.245 40.736 38.487 0.007 0.000 1.348 93 N HN 0.542 nan 8.380 nan 0.000 0.484 94 T N 1.248 115.797 114.554 -0.009 0.000 2.887 94 T HA 0.547 4.894 4.350 -0.006 0.000 0.288 94 T C -0.736 173.934 174.700 -0.050 0.000 1.021 94 T CA -0.551 61.539 62.100 -0.016 0.000 1.000 94 T CB 0.861 69.727 68.868 -0.004 0.000 1.034 94 T HN 0.127 nan 8.240 nan 0.000 0.467 95 L N 2.725 123.902 121.223 -0.077 0.000 2.341 95 L HA 0.733 5.069 4.340 -0.006 0.000 0.278 95 L C 0.006 176.832 176.870 -0.073 0.000 1.005 95 L CA -0.681 54.070 54.840 -0.149 0.000 0.818 95 L CB 1.823 43.690 42.059 -0.320 0.000 1.259 95 L HN 0.787 nan 8.230 nan 0.000 0.418 96 S N 0.594 116.268 115.700 -0.043 0.000 2.546 96 S HA 0.462 4.928 4.470 -0.006 0.000 0.274 96 S C -0.329 174.300 174.600 0.047 0.000 1.121 96 S CA -0.866 57.340 58.200 0.010 0.000 0.887 96 S CB 1.650 64.861 63.200 0.018 0.000 1.094 96 S HN 0.766 nan 8.310 nan 0.000 0.474 97 N N -0.814 117.931 118.700 0.075 0.000 2.727 97 N HA -0.160 4.576 4.740 -0.006 0.000 0.249 97 N C -0.037 175.602 175.510 0.215 0.000 1.048 97 N CA 0.905 54.030 53.050 0.125 0.000 0.714 97 N CB -1.717 36.844 38.487 0.124 0.000 0.959 97 N HN 1.054 nan 8.380 nan 0.000 0.544 98 V N -3.125 116.898 119.914 0.181 0.000 3.193 98 V HA 0.604 4.720 4.120 -0.006 0.000 0.320 98 V C 0.290 176.546 176.094 0.270 0.000 1.112 98 V CA -0.789 61.660 62.300 0.249 0.000 1.026 98 V CB 2.335 34.187 31.823 0.049 0.000 1.128 98 V HN 0.165 nan 8.190 nan 0.000 0.452 99 K N 1.545 122.091 120.400 0.243 0.000 2.559 99 K HA 0.582 4.898 4.320 -0.006 0.000 0.249 99 K C -1.474 175.131 176.600 0.008 0.000 0.958 99 K CA -0.606 55.669 56.287 -0.021 0.000 0.901 99 K CB 1.850 34.154 32.500 -0.327 0.000 1.124 99 K HN 0.717 nan 8.250 nan 0.000 0.437 100 V N 6.627 126.537 119.914 -0.007 0.000 2.470 100 V HA 0.012 4.128 4.120 -0.006 0.000 0.276 100 V C 1.423 177.462 176.094 -0.092 0.000 1.040 100 V CA -0.139 62.151 62.300 -0.016 0.000 1.008 100 V CB 0.745 32.515 31.823 -0.090 0.000 0.990 100 V HN 0.800 nan 8.190 nan 0.000 0.477 101 I N 2.827 123.379 120.570 -0.030 0.000 2.556 101 I HA 0.123 4.289 4.170 -0.006 0.000 0.251 101 I C 0.825 176.913 176.117 -0.048 0.000 1.105 101 I CA 1.058 62.317 61.300 -0.068 0.000 1.436 101 I CB -0.102 37.870 38.000 -0.047 0.000 1.139 101 I HN 0.696 nan 8.210 nan 0.000 0.438 102 Q N -0.197 119.624 119.800 0.035 0.000 2.462 102 Q HA 0.570 4.906 4.340 -0.006 0.000 0.285 102 Q C -1.631 174.437 176.000 0.113 0.000 1.035 102 Q CA -0.325 55.496 55.803 0.031 0.000 0.799 102 Q CB 2.489 31.197 28.738 -0.051 0.000 1.452 102 Q HN 0.159 nan 8.270 nan 0.000 0.404 103 I N 3.115 123.728 120.570 0.071 0.000 2.466 103 I HA 0.458 4.625 4.170 -0.006 0.000 0.279 103 I C -0.666 175.487 176.117 0.061 0.000 1.033 103 I CA -0.693 60.659 61.300 0.086 0.000 1.123 103 I CB 1.263 39.292 38.000 0.047 0.000 1.237 103 I HN 0.442 nan 8.210 nan 0.000 0.460 104 N N 3.459 122.226 118.700 0.111 0.000 2.530 104 N HA 0.869 5.605 4.740 -0.006 0.000 0.283 104 N C 0.122 175.655 175.510 0.038 0.000 1.238 104 N CA -0.493 52.587 53.050 0.049 0.000 0.971 104 N CB 1.942 40.493 38.487 0.107 0.000 1.195 104 N HN 0.701 nan 8.380 nan 0.000 0.583 105 G N -1.513 107.285 108.800 -0.003 0.000 2.348 105 G HA2 0.435 4.391 3.960 -0.006 0.000 0.296 105 G HA3 0.435 4.391 3.960 -0.006 0.000 0.296 105 G C -1.742 173.154 174.900 -0.008 0.000 1.258 105 G CA -0.334 44.769 45.100 0.006 0.000 0.868 105 G HN 0.413 nan 8.290 nan 0.000 0.488 106 S N -0.909 114.797 115.700 0.010 0.000 2.575 106 S HA 0.840 5.307 4.470 -0.006 0.000 0.278 106 S C -0.346 174.285 174.600 0.051 0.000 1.139 106 S CA 0.219 58.431 58.200 0.020 0.000 0.954 106 S CB 1.410 64.617 63.200 0.012 0.000 1.054 106 S HN 1.744 nan 8.310 nan 0.000 0.483 107 A N 2.061 124.923 122.820 0.070 0.000 2.475 107 A HA 0.949 5.265 4.320 -0.006 0.000 0.301 107 A C 0.334 177.983 177.584 0.107 0.000 1.059 107 A CA -0.318 51.782 52.037 0.105 0.000 0.710 107 A CB 1.452 20.511 19.000 0.099 0.000 1.288 107 A HN 0.878 nan 8.150 nan 0.000 0.408 108 G N -0.507 108.372 108.800 0.130 0.000 3.069 108 G HA2 0.392 4.348 3.960 -0.006 0.000 0.205 108 G HA3 0.392 4.348 3.960 -0.006 0.000 0.205 108 G C -0.097 174.828 174.900 0.042 0.000 1.771 108 G CA 0.444 45.606 45.100 0.103 0.000 0.739 108 G HN 0.505 nan 8.290 nan 0.000 0.784 109 D N -0.413 119.981 120.400 -0.011 0.000 2.323 109 D HA 0.150 4.786 4.640 -0.006 0.000 0.209 109 D C -0.283 175.649 176.300 -0.614 0.000 0.973 109 D CA 0.848 54.677 54.000 -0.285 0.000 0.874 109 D CB 0.345 40.922 40.800 -0.371 0.000 0.930 109 D HN 0.240 nan 8.370 nan 0.000 0.521 110 Y N -0.557 119.753 120.300 0.016 0.000 2.605 110 Y HA 0.358 4.904 4.550 -0.006 0.000 0.343 110 Y C -0.315 175.654 175.900 0.116 0.000 1.036 110 Y CA -1.409 56.692 58.100 0.002 0.000 1.065 110 Y CB 1.334 39.645 38.460 -0.247 0.000 1.288 110 Y HN -0.313 nan 8.280 nan 0.000 0.481 111 L N 2.215 123.611 121.223 0.287 0.000 2.407 111 L HA 0.259 4.595 4.340 -0.006 0.000 0.282 111 L C -0.088 176.977 176.870 0.324 0.000 1.110 111 L CA 0.372 55.357 54.840 0.241 0.000 0.863 111 L CB -0.080 42.091 42.059 0.186 0.000 1.207 111 L HN 0.669 nan 8.230 nan 0.000 0.454 112 D N 1.105 121.651 120.400 0.243 0.000 2.110 112 D HA 0.023 4.659 4.640 -0.006 0.000 0.202 112 D C 0.284 176.559 176.300 -0.042 0.000 0.975 112 D CA 1.503 55.530 54.000 0.045 0.000 0.839 112 D CB 0.239 41.002 40.800 -0.062 0.000 0.996 112 D HN 0.626 nan 8.370 nan 0.000 0.464 113 S N -0.889 114.816 115.700 0.009 0.000 2.588 113 S HA 0.673 5.139 4.470 -0.006 0.000 0.275 113 S C -1.312 173.308 174.600 0.033 0.000 1.130 113 S CA -1.039 57.163 58.200 0.002 0.000 0.855 113 S CB 1.480 64.662 63.200 -0.028 0.000 1.116 113 S HN 0.046 nan 8.310 nan 0.000 0.472 114 L N 1.548 122.791 121.223 0.033 0.000 2.386 114 L HA 0.594 4.930 4.340 -0.006 0.000 0.271 114 L C -1.318 175.569 176.870 0.027 0.000 0.993 114 L CA -0.673 54.192 54.840 0.042 0.000 0.819 114 L CB 2.107 44.202 42.059 0.060 0.000 1.294 114 L HN 0.706 nan 8.230 nan 0.000 0.414 115 D N 3.258 123.682 120.400 0.040 0.000 2.414 115 D HA 0.459 5.095 4.640 -0.006 0.000 0.232 115 D C -0.911 175.407 176.300 0.030 0.000 1.070 115 D CA -0.213 53.789 54.000 0.003 0.000 0.839 115 D CB 1.328 42.165 40.800 0.061 0.000 1.079 115 D HN 0.193 nan 8.370 nan 0.000 0.521 116 I N 4.586 125.136 120.570 -0.033 0.000 2.312 116 I HA 0.191 4.357 4.170 -0.006 0.000 0.290 116 I C -0.555 175.574 176.117 0.020 0.000 1.008 116 I CA -0.561 60.779 61.300 0.067 0.000 1.226 116 I CB 0.673 38.711 38.000 0.064 0.000 1.371 116 I HN 0.232 nan 8.210 nan 0.000 0.468 117 Y N 7.398 127.758 120.300 0.099 0.000 2.313 117 Y HA 0.525 5.071 4.550 -0.006 0.000 0.332 117 Y C -0.238 175.724 175.900 0.102 0.000 1.071 117 Y CA -0.494 57.631 58.100 0.042 0.000 1.169 117 Y CB 0.658 39.102 38.460 -0.027 0.000 1.192 117 Y HN 0.503 nan 8.280 nan 0.000 0.487 118 Y N -1.154 119.157 120.300 0.017 0.000 2.624 118 Y HA 0.597 5.144 4.550 -0.005 0.000 0.334 118 Y C -1.489 174.378 175.900 -0.054 0.000 1.155 118 Y CA -1.615 56.468 58.100 -0.028 0.000 1.046 118 Y CB 1.230 39.672 38.460 -0.031 0.000 1.316 118 Y HN 0.491 nan 8.280 nan 0.000 0.457 119 E N 2.098 122.358 120.200 0.100 0.000 2.134 119 E HA 0.192 4.538 4.350 -0.006 0.000 0.278 119 E C -1.349 175.332 176.600 0.135 0.000 0.959 119 E CA -1.086 55.278 56.400 -0.060 0.000 0.783 119 E CB 2.065 31.640 29.700 -0.208 0.000 1.095 119 E HN 0.562 nan 8.360 nan 0.000 0.399 120 Q N 3.113 122.937 119.800 0.039 0.000 2.337 120 Q HA 0.148 4.484 4.340 -0.006 0.000 0.255 120 Q C -1.682 174.277 176.000 -0.068 0.000 0.997 120 Q CA 0.114 56.000 55.803 0.138 0.000 0.925 120 Q CB 0.143 28.978 28.738 0.161 0.000 1.212 120 Q HN 0.400 nan 8.270 nan 0.000 0.436 121 Y N 0.000 120.344 120.300 0.074 0.000 2.660 121 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 121 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 121 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758