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 2gty_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 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 L N 3.564 124.797 121.223 0.017 0.000 2.360 2 L HA 0.773 5.110 4.340 -0.005 0.000 0.276 2 L C 0.338 177.223 176.870 0.025 0.000 1.121 2 L CA 1.422 56.283 54.840 0.035 0.000 0.845 2 L CB 0.805 42.899 42.059 0.058 0.000 1.143 2 L HN 0.769 nan 8.230 nan 0.000 0.452 3 T N 3.096 117.673 114.554 0.038 0.000 2.671 3 T HA 0.673 5.020 4.350 -0.005 0.000 0.300 3 T C -1.566 173.208 174.700 0.124 0.000 1.238 3 T CA -0.034 62.097 62.100 0.052 0.000 1.020 3 T CB 0.765 69.629 68.868 -0.007 0.000 1.503 3 T HN 0.936 nan 8.240 nan 0.000 0.497 4 H N -0.463 118.577 119.070 -0.050 0.000 3.016 4 H HA 0.848 5.401 4.556 -0.005 0.000 0.362 4 H C -0.891 174.395 175.328 -0.070 0.000 1.233 4 H CA -1.085 54.935 56.048 -0.046 0.000 1.124 4 H CB 1.498 31.226 29.762 -0.056 0.000 1.850 4 H HN 0.674 nan 8.280 nan 0.000 0.549 5 R N 1.309 121.735 120.500 -0.122 0.000 2.626 5 R HA 0.414 4.751 4.340 -0.005 0.000 0.274 5 R C -1.516 174.604 176.300 -0.301 0.000 1.031 5 R CA -0.956 54.946 56.100 -0.329 0.000 0.898 5 R CB 1.793 31.892 30.300 -0.335 0.000 1.222 5 R HN 0.772 nan 8.270 nan 0.000 0.455 6 K N 2.940 123.078 120.400 -0.437 0.000 2.138 6 K HA 0.455 4.772 4.320 -0.005 0.000 0.263 6 K C -1.204 175.069 176.600 -0.546 0.000 0.965 6 K CA -0.382 55.736 56.287 -0.282 0.000 0.868 6 K CB 1.279 33.694 32.500 -0.141 0.000 1.083 6 K HN 0.263 nan 8.250 nan 0.000 0.443 7 F N 0.225 120.166 119.950 -0.015 0.000 2.578 7 F HA 0.583 5.107 4.527 -0.005 0.000 0.311 7 F C 0.719 176.518 175.800 -0.003 0.000 1.094 7 F CA -0.277 57.718 58.000 -0.009 0.000 0.923 7 F CB 2.449 41.447 39.000 -0.003 0.000 1.230 7 F HN 0.774 nan 8.300 nan 0.000 0.450 8 G N 0.767 109.669 108.800 0.169 0.000 2.500 8 G HA2 0.356 4.312 3.960 -0.005 0.000 0.209 8 G HA3 0.356 4.312 3.960 -0.005 0.000 0.209 8 G C -0.518 174.417 174.900 0.058 0.000 1.283 8 G CA -0.502 44.662 45.100 0.106 0.000 0.960 8 G HN 1.224 nan 8.290 nan 0.000 0.528 9 G N -0.883 107.947 108.800 0.049 0.000 2.887 9 G HA2 0.882 4.839 3.960 -0.005 0.000 0.277 9 G HA3 0.882 4.839 3.960 -0.005 0.000 0.277 9 G C 0.461 175.377 174.900 0.027 0.000 1.346 9 G CA 0.926 46.044 45.100 0.032 0.000 1.058 9 G HN 2.024 nan 8.290 nan 0.000 0.535 10 S N -1.728 113.985 115.700 0.021 0.000 2.669 10 S HA 0.794 5.261 4.470 -0.005 0.000 0.270 10 S C 0.468 175.084 174.600 0.026 0.000 1.225 10 S CA 0.264 58.475 58.200 0.019 0.000 0.991 10 S CB 1.124 64.333 63.200 0.014 0.000 0.987 10 S HN 2.469 nan 8.310 nan 0.000 0.552 11 G N -1.002 107.815 108.800 0.027 0.000 2.555 11 G HA2 0.479 4.436 3.960 -0.005 0.000 0.686 11 G HA3 0.479 4.436 3.960 -0.005 0.000 0.686 11 G C 0.147 175.075 174.900 0.046 0.000 1.275 11 G CA -0.267 44.853 45.100 0.034 0.000 0.871 11 G HN 2.552 nan 8.290 nan 0.000 0.603 12 G N -1.228 107.604 108.800 0.053 0.000 2.829 12 G HA2 0.353 4.310 3.960 -0.005 0.000 0.628 12 G HA3 0.353 4.310 3.960 -0.005 0.000 0.628 12 G C 0.047 174.992 174.900 0.075 0.000 1.412 12 G CA 0.528 45.672 45.100 0.074 0.000 0.864 12 G HN 2.088 nan 8.290 nan 0.000 0.544 13 S N 1.833 117.594 115.700 0.102 0.000 2.462 13 S HA 0.647 5.114 4.470 -0.005 0.000 0.294 13 S C -1.776 172.903 174.600 0.133 0.000 1.144 13 S CA -0.652 57.609 58.200 0.103 0.000 1.088 13 S CB 1.495 64.757 63.200 0.104 0.000 1.009 13 S HN 0.737 nan 8.310 nan 0.000 0.484 14 P HA 0.334 nan 4.420 nan 0.000 0.267 14 P C -0.782 176.576 177.300 0.097 0.000 1.200 14 P CA -0.205 62.896 63.100 0.001 0.000 0.772 14 P CB 0.174 31.867 31.700 -0.012 0.000 0.855 15 F N -1.432 118.539 119.950 0.036 0.000 2.629 15 F HA 0.780 5.304 4.527 -0.006 0.000 0.316 15 F C -0.509 175.302 175.800 0.019 0.000 1.081 15 F CA -1.243 56.778 58.000 0.035 0.000 0.954 15 F CB 1.255 40.274 39.000 0.033 0.000 1.337 15 F HN 0.229 nan 8.300 nan 0.000 0.474 16 S N -0.221 115.650 115.700 0.286 0.000 2.536 16 S HA 0.558 5.025 4.470 -0.005 0.000 0.298 16 S C 0.841 175.604 174.600 0.271 0.000 1.083 16 S CA -0.081 58.208 58.200 0.150 0.000 0.995 16 S CB 1.290 64.496 63.200 0.009 0.000 1.058 16 S HN 1.239 nan 8.310 nan 0.000 0.488 17 G N 2.142 111.055 108.800 0.188 0.000 2.448 17 G HA2 -0.024 3.933 3.960 -0.005 0.000 0.219 17 G HA3 -0.024 3.933 3.960 -0.005 0.000 0.219 17 G C 0.458 175.406 174.900 0.081 0.000 1.127 17 G CA 0.403 45.592 45.100 0.147 0.000 0.766 17 G HN 0.587 nan 8.290 nan 0.000 0.552 18 L N 1.436 122.673 121.223 0.023 0.000 2.334 18 L HA 0.543 4.880 4.340 -0.005 0.000 0.286 18 L C 1.298 178.194 176.870 0.042 0.000 1.108 18 L CA 0.039 54.873 54.840 -0.009 0.000 0.875 18 L CB 1.131 43.112 42.059 -0.131 0.000 1.246 18 L HN -0.027 nan 8.230 nan 0.000 0.439 19 S N 2.148 117.956 115.700 0.180 0.000 2.499 19 S HA 0.261 4.728 4.470 -0.005 0.000 0.225 19 S C 0.517 175.384 174.600 0.446 0.000 1.050 19 S CA 0.464 58.836 58.200 0.286 0.000 0.928 19 S CB 0.122 63.424 63.200 0.169 0.000 0.803 19 S HN 0.814 nan 8.310 nan 0.000 0.506 20 S N -0.253 115.662 115.700 0.357 0.000 2.570 20 S HA 0.743 5.210 4.470 -0.005 0.000 0.270 20 S C -1.304 173.435 174.600 0.231 0.000 1.149 20 S CA -0.888 57.477 58.200 0.275 0.000 0.837 20 S CB 1.346 64.633 63.200 0.146 0.000 1.124 20 S HN 0.264 nan 8.310 nan 0.000 0.465 21 I N 0.966 121.621 120.570 0.142 0.000 2.656 21 I HA 0.789 4.956 4.170 -0.005 0.000 0.292 21 I C -0.245 175.858 176.117 -0.023 0.000 1.144 21 I CA -0.749 60.573 61.300 0.036 0.000 1.038 21 I CB 2.135 40.097 38.000 -0.064 0.000 1.244 21 I HN 1.079 nan 8.210 nan 0.000 0.420 22 A N 4.660 127.516 122.820 0.060 0.000 2.569 22 A HA 0.969 5.285 4.320 -0.005 0.000 0.290 22 A C -1.179 176.507 177.584 0.171 0.000 1.136 22 A CA -0.649 51.486 52.037 0.164 0.000 0.710 22 A CB 2.113 21.183 19.000 0.117 0.000 1.303 22 A HN 0.731 nan 8.150 nan 0.000 0.413 23 V N -2.130 117.873 119.914 0.149 0.000 3.078 23 V HA 0.793 4.910 4.120 -0.005 0.000 0.311 23 V C -0.782 175.304 176.094 -0.013 0.000 1.138 23 V CA -1.125 61.225 62.300 0.082 0.000 1.007 23 V CB 1.863 33.778 31.823 0.153 0.000 1.045 23 V HN 0.903 nan 8.190 nan 0.000 0.432 24 R N 1.906 122.413 120.500 0.013 0.000 2.393 24 R HA 0.813 5.150 4.340 -0.005 0.000 0.310 24 R C -0.465 175.863 176.300 0.047 0.000 0.968 24 R CA -0.088 56.023 56.100 0.019 0.000 0.867 24 R CB 1.833 32.166 30.300 0.055 0.000 1.124 24 R HN 1.132 nan 8.270 nan 0.000 0.450 25 S N 0.247 115.967 115.700 0.033 0.000 2.550 25 S HA 0.749 5.216 4.470 -0.005 0.000 0.270 25 S C -0.266 174.361 174.600 0.045 0.000 1.145 25 S CA -0.528 57.715 58.200 0.071 0.000 0.852 25 S CB 2.317 65.576 63.200 0.097 0.000 1.119 25 S HN 0.644 nan 8.310 nan 0.000 0.465 26 G N 0.953 109.770 108.800 0.027 0.000 3.088 26 G HA2 0.398 4.355 3.960 -0.005 0.000 0.197 26 G HA3 0.398 4.355 3.960 -0.005 0.000 0.197 26 G C 0.898 175.739 174.900 -0.098 0.000 1.611 26 G CA 0.239 45.317 45.100 -0.038 0.000 0.771 26 G HN 1.386 nan 8.290 nan 0.000 0.789 27 S N -0.855 114.685 115.700 -0.266 0.000 2.527 27 S HA 0.357 4.824 4.470 -0.005 0.000 0.222 27 S C 0.333 174.687 174.600 -0.410 0.000 0.985 27 S CA 0.134 58.102 58.200 -0.387 0.000 0.921 27 S CB -0.388 62.470 63.200 -0.569 0.000 0.772 27 S HN 0.439 nan 8.310 nan 0.000 0.529 28 Y N -0.933 119.378 120.300 0.018 0.000 2.705 28 Y HA 0.623 5.170 4.550 -0.006 0.000 0.332 28 Y C -0.815 175.137 175.900 0.087 0.000 1.157 28 Y CA -1.766 56.354 58.100 0.033 0.000 1.091 28 Y CB 0.653 39.086 38.460 -0.045 0.000 1.301 28 Y HN -0.121 nan 8.280 nan 0.000 0.488 29 L N 1.716 123.142 121.223 0.338 0.000 2.278 29 L HA 0.206 4.543 4.340 -0.005 0.000 0.287 29 L C -0.025 177.021 176.870 0.293 0.000 1.072 29 L CA 0.465 55.459 54.840 0.258 0.000 0.819 29 L CB 0.445 42.639 42.059 0.226 0.000 1.176 29 L HN 0.632 nan 8.230 nan 0.000 0.435 30 D N 2.049 122.593 120.400 0.240 0.000 2.213 30 D HA 0.249 4.886 4.640 -0.005 0.000 0.205 30 D C 0.286 176.651 176.300 0.108 0.000 0.961 30 D CA 1.031 55.162 54.000 0.218 0.000 0.853 30 D CB 0.333 41.222 40.800 0.147 0.000 0.967 30 D HN 0.583 nan 8.370 nan 0.000 0.496 31 A N -0.284 122.573 122.820 0.063 0.000 2.608 31 A HA 0.607 4.923 4.320 -0.005 0.000 0.292 31 A C -1.798 175.780 177.584 -0.010 0.000 1.066 31 A CA -0.649 51.355 52.037 -0.055 0.000 0.676 31 A CB 0.983 19.788 19.000 -0.326 0.000 1.277 31 A HN 0.095 nan 8.150 nan 0.000 0.413 32 I N 1.338 121.904 120.570 -0.006 0.000 2.569 32 I HA 0.640 4.806 4.170 -0.005 0.000 0.296 32 I C -1.458 174.679 176.117 0.033 0.000 1.028 32 I CA -1.154 60.184 61.300 0.062 0.000 1.082 32 I CB 1.336 39.411 38.000 0.126 0.000 1.264 32 I HN 0.482 nan 8.210 nan 0.000 0.429 33 I N 8.337 128.941 120.570 0.057 0.000 2.410 33 I HA 0.399 4.566 4.170 -0.005 0.000 0.286 33 I C -0.545 175.636 176.117 0.108 0.000 1.009 33 I CA -0.593 60.735 61.300 0.046 0.000 1.111 33 I CB 1.325 39.348 38.000 0.040 0.000 1.262 33 I HN 0.325 nan 8.210 nan 0.000 0.443 34 I N 5.528 126.188 120.570 0.150 0.000 2.389 34 I HA 0.271 4.438 4.170 -0.005 0.000 0.288 34 I C -0.071 176.125 176.117 0.132 0.000 0.999 34 I CA -0.320 61.075 61.300 0.159 0.000 1.129 34 I CB 1.367 39.483 38.000 0.194 0.000 1.288 34 I HN 0.503 nan 8.210 nan 0.000 0.444 35 D N 5.334 125.807 120.400 0.122 0.000 2.751 35 D HA -0.192 4.445 4.640 -0.005 0.000 0.233 35 D C 1.306 177.650 176.300 0.073 0.000 1.149 35 D CA 1.632 55.693 54.000 0.100 0.000 0.682 35 D CB -1.062 39.793 40.800 0.092 0.000 1.068 35 D HN 1.121 nan 8.370 nan 0.000 0.429 36 G N -2.528 106.314 108.800 0.069 0.000 2.205 36 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.261 36 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.261 36 G C 0.403 175.321 174.900 0.030 0.000 0.980 36 G CA 0.239 45.368 45.100 0.049 0.000 0.632 36 G HN 0.687 nan 8.290 nan 0.000 0.533 37 V N 1.205 121.128 119.914 0.015 0.000 2.432 37 V HA 0.481 4.598 4.120 -0.005 0.000 0.275 37 V C 0.553 176.497 176.094 -0.250 0.000 1.043 37 V CA -0.538 61.716 62.300 -0.076 0.000 0.925 37 V CB 1.303 33.108 31.823 -0.030 0.000 0.985 37 V HN 0.466 nan 8.190 nan 0.000 0.466 38 H N 4.775 123.635 119.070 -0.350 0.000 2.646 38 H HA 0.375 4.928 4.556 -0.005 0.000 0.325 38 H C -0.481 174.531 175.328 -0.525 0.000 1.075 38 H CA -0.182 55.682 56.048 -0.306 0.000 1.421 38 H CB 0.363 30.037 29.762 -0.146 0.000 1.461 38 H HN 0.709 nan 8.280 nan 0.000 0.525 39 H N 4.278 123.202 119.070 -0.243 0.000 2.991 39 H HA 0.422 4.974 4.556 -0.006 0.000 0.304 39 H C 0.376 175.602 175.328 -0.169 0.000 1.040 39 H CA 0.083 56.077 56.048 -0.090 0.000 1.410 39 H CB 1.075 30.821 29.762 -0.025 0.000 1.529 39 H HN 1.062 nan 8.280 nan 0.000 0.509 40 G N 1.527 110.352 108.800 0.041 0.000 2.270 40 G HA2 0.128 4.084 3.960 -0.005 0.000 0.268 40 G HA3 0.128 4.084 3.960 -0.005 0.000 0.268 40 G C -0.218 174.773 174.900 0.152 0.000 1.312 40 G CA -0.359 44.769 45.100 0.046 0.000 1.050 40 G HN 0.753 nan 8.290 nan 0.000 0.474 41 G N -1.403 107.439 108.800 0.070 0.000 2.702 41 G HA2 0.649 4.606 3.960 -0.005 0.000 0.254 41 G HA3 0.649 4.606 3.960 -0.005 0.000 0.254 41 G C 1.176 176.165 174.900 0.148 0.000 1.380 41 G CA 1.207 46.335 45.100 0.048 0.000 1.042 41 G HN 1.910 nan 8.290 nan 0.000 0.557 42 S N -1.508 114.208 115.700 0.026 0.000 2.539 42 S HA 0.347 4.813 4.470 -0.005 0.000 0.221 42 S C 1.185 175.801 174.600 0.027 0.000 0.987 42 S CA 0.386 58.606 58.200 0.034 0.000 0.929 42 S CB 0.126 63.312 63.200 -0.022 0.000 0.832 42 S HN 0.879 nan 8.310 nan 0.000 0.492 43 G N 0.665 109.472 108.800 0.012 0.000 2.684 43 G HA2 0.500 4.457 3.960 -0.005 0.000 0.255 43 G HA3 0.500 4.457 3.960 -0.005 0.000 0.255 43 G C 0.719 175.656 174.900 0.061 0.000 1.219 43 G CA 0.038 45.163 45.100 0.041 0.000 0.901 43 G HN 1.285 nan 8.290 nan 0.000 0.548 44 G N -0.227 108.607 108.800 0.057 0.000 2.697 44 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.240 44 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.240 44 G C -0.320 174.596 174.900 0.027 0.000 1.346 44 G CA -0.037 45.089 45.100 0.043 0.000 0.887 44 G HN 0.930 nan 8.290 nan 0.000 0.569 45 N N -0.575 118.133 118.700 0.014 0.000 2.361 45 N HA 0.509 5.246 4.740 -0.005 0.000 0.302 45 N C -0.389 175.109 175.510 -0.021 0.000 1.074 45 N CA -0.698 52.352 53.050 0.001 0.000 0.850 45 N CB 1.964 40.449 38.487 -0.003 0.000 1.228 45 N HN 0.627 nan 8.380 nan 0.000 0.491 46 L N 1.948 123.161 121.223 -0.016 0.000 2.410 46 L HA 0.163 4.500 4.340 -0.005 0.000 0.273 46 L C 0.758 177.577 176.870 -0.085 0.000 1.144 46 L CA 0.052 54.875 54.840 -0.029 0.000 0.863 46 L CB 0.027 42.090 42.059 0.007 0.000 1.140 46 L HN 0.650 nan 8.230 nan 0.000 0.463 47 S N 5.414 121.006 115.700 -0.181 0.000 2.614 47 S HA 0.590 5.057 4.470 -0.005 0.000 0.265 47 S C -2.330 172.224 174.600 -0.078 0.000 1.303 47 S CA -1.056 56.960 58.200 -0.306 0.000 1.000 47 S CB 0.250 62.964 63.200 -0.811 0.000 0.935 47 S HN 0.598 nan 8.310 nan 0.000 0.551 48 P HA 0.203 nan 4.420 nan 0.000 0.270 48 P C -0.531 176.874 177.300 0.174 0.000 1.223 48 P CA -0.183 62.968 63.100 0.085 0.000 0.785 48 P CB 0.102 31.870 31.700 0.114 0.000 0.923 49 T N 2.103 116.740 114.554 0.139 0.000 2.832 49 T HA 0.262 4.608 4.350 -0.005 0.000 0.296 49 T C -0.352 174.448 174.700 0.167 0.000 0.968 49 T CA 0.100 62.291 62.100 0.150 0.000 1.107 49 T CB -0.292 68.623 68.868 0.079 0.000 0.916 49 T HN 0.172 nan 8.240 nan 0.000 0.517 50 F N 3.369 123.332 119.950 0.021 0.000 2.391 50 F HA 0.381 4.904 4.527 -0.005 0.000 0.359 50 F C 0.218 175.899 175.800 -0.199 0.000 1.122 50 F CA -0.469 57.482 58.000 -0.082 0.000 1.120 50 F CB 0.733 39.634 39.000 -0.165 0.000 1.142 50 F HN 0.392 nan 8.300 nan 0.000 0.483 51 T N 7.112 121.402 114.554 -0.441 0.000 2.770 51 T HA 0.358 4.704 4.350 -0.005 0.000 0.283 51 T C -0.541 173.951 174.700 -0.346 0.000 0.988 51 T CA -0.263 61.702 62.100 -0.226 0.000 0.957 51 T CB 0.307 69.110 68.868 -0.108 0.000 0.930 51 T HN 0.254 nan 8.240 nan 0.000 0.443 52 F N 2.073 122.075 119.950 0.086 0.000 2.529 52 F HA 0.425 4.949 4.527 -0.006 0.000 0.365 52 F C 1.584 177.413 175.800 0.048 0.000 1.102 52 F CA -0.098 57.985 58.000 0.139 0.000 1.271 52 F CB 0.351 39.475 39.000 0.207 0.000 1.120 52 F HN 0.655 nan 8.300 nan 0.000 0.579 53 G N 1.248 110.161 108.800 0.188 0.000 2.634 53 G HA2 0.222 4.179 3.960 -0.005 0.000 0.255 53 G HA3 0.222 4.179 3.960 -0.005 0.000 0.255 53 G C -0.273 174.724 174.900 0.162 0.000 1.205 53 G CA -0.682 44.491 45.100 0.122 0.000 0.884 53 G HN 0.653 nan 8.290 nan 0.000 0.549 54 S N -0.795 114.976 115.700 0.117 0.000 2.537 54 S HA 0.397 4.864 4.470 -0.005 0.000 0.286 54 S C 1.609 176.278 174.600 0.114 0.000 1.299 54 S CA 1.091 59.365 58.200 0.123 0.000 1.067 54 S CB 0.002 63.260 63.200 0.097 0.000 0.864 54 S HN 2.200 nan 8.310 nan 0.000 0.494 55 G N 3.042 111.919 108.800 0.129 0.000 2.168 55 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.263 55 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.263 55 G C -0.085 174.882 174.900 0.113 0.000 0.977 55 G CA 0.599 45.773 45.100 0.122 0.000 0.659 55 G HN 0.794 nan 8.290 nan 0.000 0.533 56 E N -0.037 120.246 120.200 0.139 0.000 2.191 56 E HA 0.657 5.004 4.350 -0.005 0.000 0.278 56 E C -0.102 176.600 176.600 0.171 0.000 0.972 56 E CA -1.162 55.307 56.400 0.115 0.000 0.804 56 E CB 0.650 30.506 29.700 0.260 0.000 1.110 56 E HN 0.574 nan 8.360 nan 0.000 0.394 57 Y N 1.068 121.432 120.300 0.106 0.000 2.625 57 Y HA 0.487 5.034 4.550 -0.005 0.000 0.338 57 Y C -0.848 175.058 175.900 0.010 0.000 1.123 57 Y CA -1.402 56.641 58.100 -0.095 0.000 1.046 57 Y CB 0.387 38.766 38.460 -0.134 0.000 1.299 57 Y HN 0.288 nan 8.280 nan 0.000 0.464 58 I N 2.526 123.156 120.570 0.099 0.000 2.533 58 I HA 0.110 4.277 4.170 -0.005 0.000 0.284 58 I C 0.659 176.901 176.117 0.208 0.000 1.109 58 I CA 0.513 61.834 61.300 0.035 0.000 1.412 58 I CB 1.196 39.032 38.000 -0.272 0.000 1.396 58 I HN 0.859 nan 8.210 nan 0.000 0.543 59 S N 3.729 119.531 115.700 0.171 0.000 2.526 59 S HA 0.184 4.651 4.470 -0.005 0.000 0.220 59 S C 0.405 175.073 174.600 0.114 0.000 1.017 59 S CA -0.409 57.906 58.200 0.192 0.000 0.930 59 S CB 0.249 63.535 63.200 0.143 0.000 0.856 59 S HN 0.727 nan 8.310 nan 0.000 0.497 60 N N 0.448 119.208 118.700 0.100 0.000 2.324 60 N HA 0.500 5.237 4.740 -0.005 0.000 0.285 60 N C -2.071 173.501 175.510 0.104 0.000 1.076 60 N CA -0.202 52.893 53.050 0.075 0.000 0.864 60 N CB 2.235 40.768 38.487 0.077 0.000 1.632 60 N HN 0.367 nan 8.380 nan 0.000 0.478 61 M N 1.820 121.455 119.600 0.059 0.000 2.371 61 M HA 0.375 4.851 4.480 -0.005 0.000 0.287 61 M C -1.634 174.700 176.300 0.057 0.000 1.149 61 M CA -0.290 55.069 55.300 0.099 0.000 0.929 61 M CB 2.018 34.646 32.600 0.047 0.000 1.683 61 M HN 0.346 nan 8.290 nan 0.000 0.470 62 T N 5.545 120.148 114.554 0.082 0.000 2.786 62 T HA 0.642 4.989 4.350 -0.005 0.000 0.283 62 T C -0.748 173.993 174.700 0.069 0.000 0.992 62 T CA -0.385 61.746 62.100 0.051 0.000 0.954 62 T CB 0.769 69.657 68.868 0.034 0.000 0.934 62 T HN 0.523 nan 8.240 nan 0.000 0.440 63 I N 3.368 123.970 120.570 0.052 0.000 2.418 63 I HA 0.422 4.589 4.170 -0.005 0.000 0.287 63 I C 0.208 176.356 176.117 0.052 0.000 1.008 63 I CA -0.866 60.474 61.300 0.066 0.000 1.104 63 I CB 1.687 39.721 38.000 0.058 0.000 1.264 63 I HN 0.308 nan 8.210 nan 0.000 0.438 64 R N 4.553 125.092 120.500 0.064 0.000 2.312 64 R HA 0.646 4.982 4.340 -0.005 0.000 0.311 64 R C -0.610 175.730 176.300 0.066 0.000 1.004 64 R CA -0.421 55.713 56.100 0.057 0.000 0.902 64 R CB 1.708 32.044 30.300 0.061 0.000 1.073 64 R HN 0.771 nan 8.270 nan 0.000 0.457 65 S N 0.168 115.897 115.700 0.048 0.000 2.547 65 S HA 0.719 5.186 4.470 -0.005 0.000 0.270 65 S C -0.289 174.324 174.600 0.021 0.000 1.150 65 S CA -0.582 57.643 58.200 0.041 0.000 0.850 65 S CB 2.255 65.473 63.200 0.030 0.000 1.118 65 S HN 0.649 nan 8.310 nan 0.000 0.461 66 G N 0.485 109.291 108.800 0.010 0.000 3.088 66 G HA2 0.367 4.324 3.960 -0.005 0.000 0.197 66 G HA3 0.367 4.324 3.960 -0.005 0.000 0.197 66 G C -0.335 174.538 174.900 -0.045 0.000 1.611 66 G CA -0.148 44.946 45.100 -0.010 0.000 0.771 66 G HN 0.599 nan 8.290 nan 0.000 0.789 67 D N -0.359 120.008 120.400 -0.054 0.000 2.317 67 D HA 0.160 4.797 4.640 -0.005 0.000 0.211 67 D C -0.199 175.858 176.300 -0.405 0.000 0.966 67 D CA 0.932 54.828 54.000 -0.175 0.000 0.876 67 D CB 0.301 41.033 40.800 -0.114 0.000 0.927 67 D HN 0.230 nan 8.370 nan 0.000 0.519 68 Y N -0.638 119.583 120.300 -0.132 0.000 2.665 68 Y HA 0.329 4.876 4.550 -0.006 0.000 0.336 68 Y C 0.199 176.064 175.900 -0.060 0.000 1.085 68 Y CA -1.338 56.695 58.100 -0.113 0.000 1.096 68 Y CB 1.362 39.678 38.460 -0.239 0.000 1.301 68 Y HN -0.326 nan 8.280 nan 0.000 0.493 69 I N 2.269 122.947 120.570 0.181 0.000 2.396 69 I HA 0.042 4.209 4.170 -0.005 0.000 0.289 69 I C 0.122 176.350 176.117 0.185 0.000 1.056 69 I CA 0.075 61.465 61.300 0.150 0.000 1.365 69 I CB 0.698 38.790 38.000 0.154 0.000 1.407 69 I HN 0.756 nan 8.210 nan 0.000 0.509 70 D N 3.981 124.482 120.400 0.167 0.000 2.338 70 D HA 0.053 4.690 4.640 -0.005 0.000 0.208 70 D C 0.593 177.007 176.300 0.190 0.000 0.997 70 D CA 0.809 54.946 54.000 0.228 0.000 0.880 70 D CB 0.754 41.674 40.800 0.201 0.000 0.980 70 D HN 0.490 nan 8.370 nan 0.000 0.509 71 N N 0.061 118.850 118.700 0.148 0.000 2.555 71 N HA 0.288 5.025 4.740 -0.005 0.000 0.265 71 N C -1.841 173.749 175.510 0.133 0.000 1.135 71 N CA -0.310 52.815 53.050 0.126 0.000 0.925 71 N CB 2.091 40.624 38.487 0.077 0.000 1.662 71 N HN -0.184 nan 8.380 nan 0.000 0.489 72 I N 1.391 122.056 120.570 0.159 0.000 2.582 72 I HA 0.425 4.592 4.170 -0.005 0.000 0.292 72 I C -0.280 175.929 176.117 0.153 0.000 1.066 72 I CA -0.571 60.851 61.300 0.204 0.000 1.053 72 I CB 2.119 40.318 38.000 0.331 0.000 1.241 72 I HN 0.605 nan 8.210 nan 0.000 0.421 73 S N 4.885 120.673 115.700 0.147 0.000 2.556 73 S HA 0.880 5.347 4.470 -0.005 0.000 0.271 73 S C -1.002 173.715 174.600 0.195 0.000 1.135 73 S CA -0.686 57.543 58.200 0.049 0.000 0.858 73 S CB 2.373 65.533 63.200 -0.067 0.000 1.114 73 S HN 0.599 nan 8.310 nan 0.000 0.468 74 F N -1.096 118.911 119.950 0.094 0.000 2.686 74 F HA 0.853 5.377 4.527 -0.005 0.000 0.311 74 F C -1.031 174.767 175.800 -0.003 0.000 1.128 74 F CA -0.899 57.123 58.000 0.037 0.000 0.946 74 F CB 1.192 40.209 39.000 0.029 0.000 1.336 74 F HN 0.830 nan 8.300 nan 0.000 0.457 75 E N 0.831 121.245 120.200 0.356 0.000 2.288 75 E HA 0.539 4.886 4.350 -0.005 0.000 0.268 75 E C -1.081 175.693 176.600 0.291 0.000 0.885 75 E CA -0.859 55.688 56.400 0.245 0.000 0.767 75 E CB 2.320 32.095 29.700 0.124 0.000 1.220 75 E HN 0.939 nan 8.360 nan 0.000 0.427 76 T N 0.220 114.928 114.554 0.256 0.000 2.897 76 T HA 0.145 4.492 4.350 -0.005 0.000 0.278 76 T C 1.214 175.923 174.700 0.016 0.000 0.981 76 T CA -0.505 61.701 62.100 0.177 0.000 0.973 76 T CB 0.830 69.876 68.868 0.297 0.000 1.092 76 T HN 0.604 nan 8.240 nan 0.000 0.543 77 N N 0.710 119.290 118.700 -0.200 0.000 2.519 77 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 77 N C 1.044 176.469 175.510 -0.141 0.000 1.062 77 N CA 0.781 53.662 53.050 -0.282 0.000 0.910 77 N CB -0.411 37.637 38.487 -0.731 0.000 0.958 77 N HN 0.549 nan 8.380 nan 0.000 0.445 78 M N -0.876 118.688 119.600 -0.061 0.000 2.383 78 M HA 0.279 4.756 4.480 -0.005 0.000 0.247 78 M C 1.039 177.361 176.300 0.037 0.000 1.117 78 M CA 0.387 55.685 55.300 -0.003 0.000 0.995 78 M CB -0.293 32.322 32.600 0.025 0.000 1.480 78 M HN 0.365 nan 8.290 nan 0.000 0.485 79 G N 1.732 110.562 108.800 0.051 0.000 2.159 79 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.256 79 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.256 79 G C 0.241 175.200 174.900 0.097 0.000 0.977 79 G CA -0.024 45.113 45.100 0.062 0.000 0.652 79 G HN 0.436 nan 8.290 nan 0.000 0.531 80 R N -0.076 120.522 120.500 0.164 0.000 2.582 80 R HA 0.706 5.043 4.340 -0.005 0.000 0.271 80 R C 0.619 177.055 176.300 0.227 0.000 1.078 80 R CA -0.111 56.134 56.100 0.242 0.000 1.127 80 R CB 0.600 31.136 30.300 0.393 0.000 1.038 80 R HN 0.283 nan 8.270 nan 0.000 0.500 81 R N 1.137 121.746 120.500 0.182 0.000 2.744 81 R HA 0.394 4.731 4.340 -0.005 0.000 0.279 81 R C -1.463 174.756 176.300 -0.134 0.000 0.977 81 R CA -0.824 55.261 56.100 -0.025 0.000 0.906 81 R CB 1.887 32.163 30.300 -0.039 0.000 1.197 81 R HN 0.402 nan 8.270 nan 0.000 0.463 82 F N 0.763 120.257 119.950 -0.761 0.000 2.540 82 F HA 0.572 5.096 4.527 -0.004 0.000 0.317 82 F C 0.378 175.829 175.800 -0.582 0.000 1.104 82 F CA 0.497 58.011 58.000 -0.809 0.000 0.913 82 F CB 1.761 39.654 39.000 -1.846 0.000 1.170 82 F HN 0.797 nan 8.300 nan 0.000 0.450 83 G N 5.086 113.203 108.800 -1.138 0.000 2.693 83 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.226 83 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.226 83 G C -2.869 171.594 174.900 -0.727 0.000 1.354 83 G CA -0.658 43.688 45.100 -1.257 0.000 0.873 83 G HN 0.659 nan 8.290 nan 0.000 0.562 84 P HA 0.486 nan 4.420 nan 0.000 0.271 84 P C -1.279 175.624 177.300 -0.662 0.000 1.216 84 P CA 0.259 63.087 63.100 -0.453 0.000 0.776 84 P CB 0.400 31.962 31.700 -0.232 0.000 0.881 85 Y N 0.806 120.995 120.300 -0.185 0.000 2.391 85 Y HA 0.604 5.153 4.550 -0.002 0.000 0.341 85 Y C 1.087 176.964 175.900 -0.038 0.000 0.965 85 Y CA 0.384 58.402 58.100 -0.137 0.000 1.067 85 Y CB 2.202 40.557 38.460 -0.175 0.000 1.199 85 Y HN 0.905 nan 8.280 nan 0.000 0.450 86 G N 0.769 109.651 108.800 0.136 0.000 2.306 86 G HA2 0.341 4.298 3.960 -0.005 0.000 0.262 86 G HA3 0.341 4.298 3.960 -0.005 0.000 0.262 86 G C -0.398 174.526 174.900 0.040 0.000 1.263 86 G CA -0.421 44.739 45.100 0.101 0.000 1.088 86 G HN 1.007 nan 8.290 nan 0.000 0.489 87 G N -1.566 107.261 108.800 0.046 0.000 2.795 87 G HA2 0.683 4.639 3.960 -0.005 0.000 0.267 87 G HA3 0.683 4.639 3.960 -0.005 0.000 0.267 87 G C 1.119 176.040 174.900 0.034 0.000 1.362 87 G CA 1.140 46.246 45.100 0.010 0.000 1.048 87 G HN 1.923 nan 8.290 nan 0.000 0.547 88 S N -1.310 114.406 115.700 0.027 0.000 2.539 88 S HA 0.356 4.823 4.470 -0.005 0.000 0.221 88 S C 1.146 175.775 174.600 0.049 0.000 0.987 88 S CA 0.290 58.507 58.200 0.028 0.000 0.929 88 S CB 0.184 63.389 63.200 0.008 0.000 0.832 88 S HN 0.864 nan 8.310 nan 0.000 0.492 89 G N 0.571 109.424 108.800 0.087 0.000 2.588 89 G HA2 0.535 4.492 3.960 -0.005 0.000 0.278 89 G HA3 0.535 4.492 3.960 -0.005 0.000 0.278 89 G C 0.584 175.533 174.900 0.082 0.000 1.307 89 G CA -0.033 45.127 45.100 0.099 0.000 1.016 89 G HN 1.315 nan 8.290 nan 0.000 0.503 90 G N -1.677 107.162 108.800 0.064 0.000 2.829 90 G HA2 0.164 4.121 3.960 -0.005 0.000 0.628 90 G HA3 0.164 4.121 3.960 -0.005 0.000 0.628 90 G C 0.179 175.099 174.900 0.033 0.000 1.412 90 G CA 0.247 45.374 45.100 0.046 0.000 0.864 90 G HN 1.647 nan 8.290 nan 0.000 0.544 91 S N -0.276 115.439 115.700 0.024 0.000 2.499 91 S HA 0.703 5.169 4.470 -0.005 0.000 0.279 91 S C 0.703 175.315 174.600 0.020 0.000 1.219 91 S CA 0.678 58.889 58.200 0.018 0.000 1.062 91 S CB 0.702 63.908 63.200 0.010 0.000 0.978 91 S HN 2.153 nan 8.310 nan 0.000 0.489 92 A N 5.206 128.037 122.820 0.017 0.000 2.362 92 A HA 0.556 4.872 4.320 -0.005 0.000 0.276 92 A C -0.094 177.497 177.584 0.011 0.000 1.153 92 A CA -0.562 51.486 52.037 0.017 0.000 0.813 92 A CB 0.065 19.073 19.000 0.014 0.000 1.081 92 A HN 0.851 nan 8.150 nan 0.000 0.507 93 N N 0.925 119.631 118.700 0.011 0.000 2.258 93 N HA 0.562 5.299 4.740 -0.005 0.000 0.299 93 N C -1.096 174.412 175.510 -0.004 0.000 1.047 93 N CA -0.165 52.886 53.050 0.001 0.000 0.814 93 N CB 2.225 40.711 38.487 -0.002 0.000 1.413 93 N HN 0.560 nan 8.380 nan 0.000 0.478 94 T N 1.511 116.057 114.554 -0.013 0.000 2.863 94 T HA 0.565 4.912 4.350 -0.005 0.000 0.285 94 T C -0.043 174.625 174.700 -0.054 0.000 1.009 94 T CA -0.513 61.575 62.100 -0.020 0.000 0.989 94 T CB 1.298 70.164 68.868 -0.004 0.000 1.004 94 T HN 0.136 nan 8.240 nan 0.000 0.455 95 L N 2.265 123.437 121.223 -0.085 0.000 2.322 95 L HA 0.690 5.027 4.340 -0.005 0.000 0.281 95 L C -0.098 176.732 176.870 -0.067 0.000 1.014 95 L CA -0.606 54.143 54.840 -0.151 0.000 0.815 95 L CB 1.770 43.628 42.059 -0.336 0.000 1.247 95 L HN 0.610 nan 8.230 nan 0.000 0.421 96 S N 1.152 116.835 115.700 -0.028 0.000 2.549 96 S HA 0.356 4.823 4.470 -0.005 0.000 0.280 96 S C -0.288 174.351 174.600 0.065 0.000 1.109 96 S CA -0.855 57.359 58.200 0.024 0.000 0.905 96 S CB 1.736 64.953 63.200 0.029 0.000 1.081 96 S HN 0.783 nan 8.310 nan 0.000 0.477 97 N N -0.150 118.606 118.700 0.093 0.000 2.738 97 N HA -0.159 4.578 4.740 -0.005 0.000 0.249 97 N C -0.333 175.319 175.510 0.237 0.000 1.047 97 N CA 0.738 53.876 53.050 0.146 0.000 0.707 97 N CB -1.251 37.318 38.487 0.137 0.000 0.937 97 N HN 0.527 nan 8.380 nan 0.000 0.545 98 V N -2.973 117.072 119.914 0.218 0.000 3.177 98 V HA 0.644 4.761 4.120 -0.005 0.000 0.319 98 V C 0.228 176.510 176.094 0.312 0.000 1.125 98 V CA -0.794 61.677 62.300 0.286 0.000 1.029 98 V CB 2.320 34.212 31.823 0.115 0.000 1.119 98 V HN 0.188 nan 8.190 nan 0.000 0.452 99 K N 1.204 121.752 120.400 0.247 0.000 2.579 99 K HA 0.611 4.928 4.320 -0.005 0.000 0.250 99 K C -1.533 175.068 176.600 0.001 0.000 0.952 99 K CA -0.587 55.673 56.287 -0.045 0.000 0.857 99 K CB 1.913 34.185 32.500 -0.380 0.000 1.123 99 K HN 0.696 nan 8.250 nan 0.000 0.433 100 V N 6.464 126.385 119.914 0.012 0.000 2.521 100 V HA 0.026 4.143 4.120 -0.005 0.000 0.286 100 V C 1.320 177.373 176.094 -0.068 0.000 1.034 100 V CA -0.199 62.103 62.300 0.004 0.000 1.045 100 V CB 0.922 32.705 31.823 -0.068 0.000 0.974 100 V HN 0.814 nan 8.190 nan 0.000 0.480 101 I N 2.621 123.184 120.570 -0.013 0.000 2.810 101 I HA 0.166 4.333 4.170 -0.005 0.000 0.262 101 I C 0.714 176.807 176.117 -0.040 0.000 1.131 101 I CA 0.932 62.197 61.300 -0.057 0.000 1.453 101 I CB -0.044 37.926 38.000 -0.050 0.000 1.161 101 I HN 0.708 nan 8.210 nan 0.000 0.444 102 Q N 0.006 119.831 119.800 0.041 0.000 2.435 102 Q HA 0.551 4.888 4.340 -0.005 0.000 0.282 102 Q C -1.679 174.393 176.000 0.120 0.000 1.020 102 Q CA -0.278 55.545 55.803 0.034 0.000 0.820 102 Q CB 2.452 31.159 28.738 -0.052 0.000 1.436 102 Q HN 0.162 nan 8.270 nan 0.000 0.395 103 I N 3.318 123.931 120.570 0.073 0.000 2.420 103 I HA 0.484 4.651 4.170 -0.005 0.000 0.282 103 I C -0.559 175.595 176.117 0.062 0.000 1.019 103 I CA -0.816 60.535 61.300 0.085 0.000 1.130 103 I CB 1.352 39.378 38.000 0.044 0.000 1.262 103 I HN 0.488 nan 8.210 nan 0.000 0.454 104 N N 3.634 122.403 118.700 0.114 0.000 2.563 104 N HA 0.864 5.601 4.740 -0.005 0.000 0.288 104 N C 0.071 175.595 175.510 0.023 0.000 1.246 104 N CA -0.505 52.573 53.050 0.048 0.000 0.946 104 N CB 2.000 40.560 38.487 0.121 0.000 1.213 104 N HN 0.754 nan 8.380 nan 0.000 0.578 105 G N -1.402 107.388 108.800 -0.016 0.000 2.348 105 G HA2 0.412 4.369 3.960 -0.005 0.000 0.296 105 G HA3 0.412 4.369 3.960 -0.005 0.000 0.296 105 G C -1.762 173.130 174.900 -0.014 0.000 1.258 105 G CA -0.290 44.807 45.100 -0.006 0.000 0.868 105 G HN 0.510 nan 8.290 nan 0.000 0.488 106 S N -1.276 114.426 115.700 0.004 0.000 2.540 106 S HA 0.893 5.359 4.470 -0.005 0.000 0.275 106 S C -0.523 174.107 174.600 0.051 0.000 1.123 106 S CA 0.544 58.754 58.200 0.017 0.000 0.907 106 S CB 1.282 64.486 63.200 0.006 0.000 1.081 106 S HN 2.171 nan 8.310 nan 0.000 0.476 107 A N 2.478 125.344 122.820 0.076 0.000 2.587 107 A HA 0.930 5.247 4.320 -0.005 0.000 0.293 107 A C 0.244 177.899 177.584 0.119 0.000 1.087 107 A CA -0.156 51.953 52.037 0.120 0.000 0.692 107 A CB 1.129 20.207 19.000 0.130 0.000 1.291 107 A HN 1.179 nan 8.150 nan 0.000 0.407 108 G N -0.626 108.258 108.800 0.141 0.000 2.890 108 G HA2 0.422 4.379 3.960 -0.005 0.000 0.199 108 G HA3 0.422 4.379 3.960 -0.005 0.000 0.199 108 G C -0.159 174.767 174.900 0.044 0.000 1.729 108 G CA 0.583 45.747 45.100 0.106 0.000 0.767 108 G HN 0.469 nan 8.290 nan 0.000 0.804 109 D N -0.374 120.008 120.400 -0.030 0.000 2.277 109 D HA 0.191 4.827 4.640 -0.005 0.000 0.208 109 D C -0.160 175.740 176.300 -0.667 0.000 0.962 109 D CA 0.828 54.620 54.000 -0.346 0.000 0.865 109 D CB 0.189 40.699 40.800 -0.483 0.000 0.939 109 D HN 0.267 nan 8.370 nan 0.000 0.510 110 Y N -0.964 119.416 120.300 0.134 0.000 2.665 110 Y HA 0.412 4.959 4.550 -0.005 0.000 0.336 110 Y C -0.423 175.601 175.900 0.207 0.000 1.085 110 Y CA -1.456 56.727 58.100 0.138 0.000 1.096 110 Y CB 0.898 39.362 38.460 0.008 0.000 1.301 110 Y HN -0.345 nan 8.280 nan 0.000 0.493 111 L N 1.987 123.438 121.223 0.381 0.000 2.312 111 L HA 0.314 4.651 4.340 -0.005 0.000 0.287 111 L C -0.173 176.892 176.870 0.325 0.000 1.091 111 L CA 0.178 55.184 54.840 0.277 0.000 0.846 111 L CB -0.197 41.987 42.059 0.208 0.000 1.219 111 L HN 0.641 nan 8.230 nan 0.000 0.439 112 D N 0.943 121.474 120.400 0.218 0.000 2.137 112 D HA 0.010 4.647 4.640 -0.005 0.000 0.202 112 D C 0.252 176.515 176.300 -0.061 0.000 0.970 112 D CA 1.480 55.464 54.000 -0.026 0.000 0.837 112 D CB 0.268 40.994 40.800 -0.123 0.000 0.981 112 D HN 0.619 nan 8.370 nan 0.000 0.475 113 S N -1.142 114.558 115.700 0.000 0.000 2.596 113 S HA 0.633 5.100 4.470 -0.005 0.000 0.270 113 S C -1.397 173.216 174.600 0.021 0.000 1.155 113 S CA -1.093 57.102 58.200 -0.007 0.000 0.827 113 S CB 1.440 64.618 63.200 -0.038 0.000 1.130 113 S HN 0.025 nan 8.310 nan 0.000 0.467 114 L N 1.219 122.454 121.223 0.019 0.000 2.381 114 L HA 0.647 4.983 4.340 -0.005 0.000 0.268 114 L C -1.422 175.453 176.870 0.008 0.000 0.997 114 L CA -0.641 54.215 54.840 0.026 0.000 0.818 114 L CB 2.100 44.186 42.059 0.044 0.000 1.310 114 L HN 0.754 nan 8.230 nan 0.000 0.416 115 D N 3.369 123.780 120.400 0.018 0.000 2.462 115 D HA 0.420 5.057 4.640 -0.005 0.000 0.245 115 D C -0.790 175.502 176.300 -0.013 0.000 1.122 115 D CA -0.210 53.773 54.000 -0.029 0.000 0.864 115 D CB 1.025 41.831 40.800 0.010 0.000 1.098 115 D HN 0.249 nan 8.370 nan 0.000 0.541 116 I N 3.971 124.506 120.570 -0.058 0.000 2.315 116 I HA 0.218 4.385 4.170 -0.005 0.000 0.291 116 I C -0.382 175.739 176.117 0.008 0.000 1.006 116 I CA -0.838 60.489 61.300 0.044 0.000 1.265 116 I CB 0.751 38.774 38.000 0.039 0.000 1.387 116 I HN 0.231 nan 8.210 nan 0.000 0.475 117 Y N 6.886 127.251 120.300 0.108 0.000 2.326 117 Y HA 0.479 5.026 4.550 -0.005 0.000 0.337 117 Y C -0.190 175.768 175.900 0.097 0.000 1.023 117 Y CA -0.489 57.639 58.100 0.046 0.000 1.143 117 Y CB 1.042 39.484 38.460 -0.029 0.000 1.183 117 Y HN 0.478 nan 8.280 nan 0.000 0.485 118 Y N -1.212 119.095 120.300 0.011 0.000 2.624 118 Y HA 0.611 5.159 4.550 -0.004 0.000 0.334 118 Y C -1.460 174.390 175.900 -0.083 0.000 1.155 118 Y CA -1.705 56.369 58.100 -0.042 0.000 1.046 118 Y CB 1.157 39.593 38.460 -0.041 0.000 1.316 118 Y HN 0.445 nan 8.280 nan 0.000 0.457 119 E N 1.562 121.744 120.200 -0.031 0.000 2.197 119 E HA 0.263 4.610 4.350 -0.005 0.000 0.281 119 E C -1.291 175.281 176.600 -0.047 0.000 0.995 119 E CA -1.065 55.215 56.400 -0.200 0.000 0.808 119 E CB 1.561 31.069 29.700 -0.321 0.000 1.093 119 E HN 0.489 nan 8.360 nan 0.000 0.394 120 Q N 2.984 122.695 119.800 -0.148 0.000 2.322 120 Q HA 0.205 4.542 4.340 -0.005 0.000 0.256 120 Q C -1.768 174.127 176.000 -0.176 0.000 0.960 120 Q CA -0.016 55.800 55.803 0.021 0.000 0.934 120 Q CB 0.341 29.114 28.738 0.059 0.000 1.200 120 Q HN 0.423 nan 8.270 nan 0.000 0.435 121 Y N 0.000 120.337 120.300 0.061 0.000 2.660 121 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 121 Y CA 0.000 58.124 58.100 0.040 0.000 1.940 121 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758