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 1dbw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTDLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HLVAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 Q N 0.788 120.627 119.800 0.065 0.000 3.198 2 Q HA 0.190 4.529 4.340 -0.001 0.000 0.182 2 Q C -2.212 173.871 176.000 0.139 0.000 0.926 2 Q CA -0.136 55.759 55.803 0.154 0.000 1.287 2 Q CB 0.970 29.866 28.738 0.264 0.000 1.640 2 Q HN 0.597 nan 8.270 nan 0.000 0.626 3 D N 3.833 124.316 120.400 0.138 0.000 2.441 3 D HA 0.382 5.021 4.640 -0.001 0.000 0.221 3 D C -1.441 174.979 176.300 0.200 0.000 1.156 3 D CA 0.342 54.394 54.000 0.085 0.000 0.896 3 D CB 0.111 40.954 40.800 0.072 0.000 1.028 3 D HN 0.381 nan 8.370 nan 0.000 0.509 4 Y N -0.604 119.746 120.300 0.084 0.000 2.625 4 Y HA 0.688 5.237 4.550 -0.001 0.000 0.338 4 Y C -0.978 174.995 175.900 0.121 0.000 1.123 4 Y CA -1.196 56.972 58.100 0.115 0.000 1.046 4 Y CB 1.033 39.567 38.460 0.124 0.000 1.299 4 Y HN -0.054 nan 8.280 nan 0.000 0.464 5 T N 1.981 116.698 114.554 0.271 0.000 2.856 5 T HA 0.553 4.902 4.350 -0.001 0.000 0.283 5 T C -1.091 173.674 174.700 0.107 0.000 1.008 5 T CA -0.723 61.417 62.100 0.066 0.000 0.997 5 T CB 1.686 70.540 68.868 -0.023 0.000 0.992 5 T HN 0.584 nan 8.240 nan 0.000 0.454 6 V N 4.573 124.483 119.914 -0.007 0.000 2.364 6 V HA 0.263 4.382 4.120 -0.001 0.000 0.272 6 V C 0.007 176.014 176.094 -0.145 0.000 1.036 6 V CA -0.723 61.583 62.300 0.010 0.000 0.880 6 V CB 0.275 32.078 31.823 -0.034 0.000 0.991 6 V HN 0.806 nan 8.190 nan 0.000 0.460 7 H N 5.547 124.683 119.070 0.110 0.000 2.517 7 H HA 0.503 5.058 4.556 -0.001 0.000 0.317 7 H C -0.401 174.912 175.328 -0.024 0.000 1.080 7 H CA -0.224 55.910 56.048 0.143 0.000 1.301 7 H CB 1.783 31.636 29.762 0.151 0.000 1.425 7 H HN 0.479 nan 8.280 nan 0.000 0.471 8 I N 3.597 124.249 120.570 0.136 0.000 2.377 8 I HA 0.194 4.363 4.170 -0.001 0.000 0.293 8 I C -0.195 175.948 176.117 0.044 0.000 0.987 8 I CA -0.786 60.525 61.300 0.020 0.000 1.185 8 I CB 1.858 39.853 38.000 -0.007 0.000 1.341 8 I HN 0.146 nan 8.210 nan 0.000 0.455 9 V N 5.416 125.301 119.914 -0.048 0.000 2.443 9 V HA 0.488 4.607 4.120 -0.001 0.000 0.293 9 V C -0.844 175.240 176.094 -0.017 0.000 1.021 9 V CA -0.368 61.916 62.300 -0.025 0.000 0.848 9 V CB 1.849 33.603 31.823 -0.114 0.000 0.998 9 V HN 0.700 nan 8.190 nan 0.000 0.424 10 D N 3.225 123.628 120.400 0.006 0.000 2.861 10 D HA 0.130 4.769 4.640 -0.001 0.000 0.216 10 D C 0.351 176.655 176.300 0.008 0.000 1.323 10 D CA -0.278 53.724 54.000 0.003 0.000 0.917 10 D CB 2.324 43.122 40.800 -0.004 0.000 1.582 10 D HN 0.632 nan 8.370 nan 0.000 0.576 11 D N 2.168 122.575 120.400 0.011 0.000 2.263 11 D HA -0.149 4.490 4.640 -0.001 0.000 0.208 11 D C -0.157 176.145 176.300 0.003 0.000 0.971 11 D CA 0.793 54.799 54.000 0.011 0.000 0.867 11 D CB 0.194 41.002 40.800 0.013 0.000 0.929 11 D HN 0.435 nan 8.370 nan 0.000 0.492 12 E N 0.996 121.195 120.200 -0.002 0.000 2.001 12 E HA 0.086 4.435 4.350 -0.001 0.000 0.279 12 E C 0.643 177.229 176.600 -0.024 0.000 1.045 12 E CA -0.227 56.167 56.400 -0.010 0.000 0.833 12 E CB 1.385 31.079 29.700 -0.009 0.000 1.077 12 E HN 0.242 nan 8.360 nan 0.000 0.397 13 E N 4.683 124.868 120.200 -0.025 0.000 2.097 13 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 13 E C -0.671 175.888 176.600 -0.069 0.000 1.000 13 E CA 1.135 57.510 56.400 -0.041 0.000 0.804 13 E CB -0.227 29.455 29.700 -0.029 0.000 0.740 13 E HN 0.391 nan 8.360 nan 0.000 0.454 14 P HA -0.107 nan 4.420 nan 0.000 0.218 14 P C 1.480 178.724 177.300 -0.093 0.000 1.149 14 P CA 0.954 64.013 63.100 -0.070 0.000 0.817 14 P CB 0.063 31.740 31.700 -0.040 0.000 0.785 15 V N 0.473 120.345 119.914 -0.070 0.000 2.488 15 V HA -0.098 4.021 4.120 -0.001 0.000 0.246 15 V C 2.976 179.020 176.094 -0.084 0.000 1.046 15 V CA 1.312 63.574 62.300 -0.064 0.000 1.053 15 V CB -1.074 30.732 31.823 -0.028 0.000 0.679 15 V HN 0.047 nan 8.190 nan 0.000 0.458 16 R N 0.618 121.064 120.500 -0.090 0.000 2.083 16 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 16 R C 2.375 178.547 176.300 -0.213 0.000 1.137 16 R CA 1.854 57.890 56.100 -0.106 0.000 0.951 16 R CB -0.142 30.110 30.300 -0.080 0.000 0.851 16 R HN 0.479 nan 8.270 nan 0.000 0.434 17 K N -0.364 119.846 120.400 -0.318 0.000 2.057 17 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 17 K C 2.248 178.356 176.600 -0.820 0.000 1.050 17 K CA 1.522 57.387 56.287 -0.704 0.000 0.935 17 K CB -0.251 31.848 32.500 -0.668 0.000 0.715 17 K HN 0.075 nan 8.250 nan 0.000 0.439 18 S N 1.241 116.711 115.700 -0.383 0.000 2.356 18 S HA -0.099 4.370 4.470 -0.001 0.000 0.223 18 S C 1.969 176.510 174.600 -0.099 0.000 1.032 18 S CA 0.970 59.062 58.200 -0.180 0.000 1.005 18 S CB -0.212 62.938 63.200 -0.083 0.000 0.867 18 S HN 0.190 nan 8.310 nan 0.000 0.449 19 L N 0.955 122.124 121.223 -0.090 0.000 2.017 19 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 19 L C 3.000 179.854 176.870 -0.027 0.000 1.073 19 L CA 1.305 56.137 54.840 -0.013 0.000 0.745 19 L CB -0.770 41.291 42.059 0.004 0.000 0.894 19 L HN 0.430 nan 8.230 nan 0.000 0.432 20 A N -0.085 122.672 122.820 -0.105 0.000 1.908 20 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 20 A C 2.168 179.832 177.584 0.134 0.000 1.181 20 A CA 1.534 53.546 52.037 -0.041 0.000 0.627 20 A CB -0.947 17.986 19.000 -0.111 0.000 0.818 20 A HN 0.373 nan 8.150 nan 0.000 0.445 21 F N -1.292 118.665 119.950 0.012 0.000 2.134 21 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 21 F C 2.698 178.516 175.800 0.029 0.000 1.097 21 F CA 1.105 59.114 58.000 0.015 0.000 1.264 21 F CB -0.216 38.790 39.000 0.009 0.000 1.001 21 F HN 0.232 nan 8.300 nan 0.000 0.479 22 M N 0.850 120.582 119.600 0.220 0.000 2.132 22 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 22 M C 2.058 178.447 176.300 0.148 0.000 1.065 22 M CA 1.816 57.207 55.300 0.152 0.000 1.122 22 M CB -0.750 31.919 32.600 0.115 0.000 1.365 22 M HN 0.206 nan 8.290 nan 0.000 0.411 23 L N 0.110 121.408 121.223 0.125 0.000 2.093 23 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 23 L C 2.523 179.539 176.870 0.243 0.000 1.085 23 L CA 1.835 56.763 54.840 0.147 0.000 0.755 23 L CB -1.086 40.957 42.059 -0.026 0.000 0.904 23 L HN 0.429 nan 8.230 nan 0.000 0.435 24 T N -3.292 111.369 114.554 0.178 0.000 2.867 24 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 24 T C 1.837 176.604 174.700 0.111 0.000 1.057 24 T CA 0.787 62.974 62.100 0.144 0.000 1.136 24 T CB -0.144 68.798 68.868 0.123 0.000 0.874 24 T HN 0.062 nan 8.240 nan 0.000 0.466 25 M N 1.824 121.493 119.600 0.115 0.000 2.394 25 M HA 0.121 4.601 4.480 -0.001 0.000 0.264 25 M C 1.396 177.744 176.300 0.079 0.000 1.073 25 M CA 0.740 56.086 55.300 0.076 0.000 1.111 25 M CB -1.054 31.590 32.600 0.072 0.000 1.401 25 M HN 0.363 nan 8.290 nan 0.000 0.448 26 N N -0.049 118.734 118.700 0.139 0.000 2.268 26 N HA 0.148 4.887 4.740 -0.001 0.000 0.204 26 N C 1.063 176.582 175.510 0.014 0.000 1.124 26 N CA 0.707 53.837 53.050 0.134 0.000 0.838 26 N CB 0.782 39.422 38.487 0.254 0.000 0.994 26 N HN 0.529 nan 8.380 nan 0.000 0.489 27 G N 0.607 109.403 108.800 -0.008 0.000 2.175 27 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 27 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 27 G C -0.035 174.728 174.900 -0.228 0.000 0.982 27 G CA -0.389 44.622 45.100 -0.148 0.000 0.641 27 G HN 0.235 nan 8.290 nan 0.000 0.527 28 F N 1.651 121.562 119.950 -0.065 0.000 2.389 28 F HA 0.652 5.178 4.527 -0.001 0.000 0.337 28 F C 1.015 176.742 175.800 -0.121 0.000 1.112 28 F CA -0.027 57.898 58.000 -0.125 0.000 1.192 28 F CB 1.211 40.162 39.000 -0.082 0.000 1.185 28 F HN 0.278 nan 8.300 nan 0.000 0.552 29 A N 2.510 125.335 122.820 0.007 0.000 2.366 29 A HA 0.637 4.956 4.320 -0.001 0.000 0.272 29 A C -0.726 176.858 177.584 0.001 0.000 1.135 29 A CA -0.398 51.628 52.037 -0.019 0.000 0.804 29 A CB 0.256 19.216 19.000 -0.066 0.000 1.064 29 A HN 0.558 nan 8.150 nan 0.000 0.499 30 V N 2.398 122.308 119.914 -0.006 0.000 2.925 30 V HA 0.599 4.719 4.120 -0.001 0.000 0.311 30 V C -0.201 175.853 176.094 -0.066 0.000 1.104 30 V CA -0.783 61.496 62.300 -0.035 0.000 0.954 30 V CB 2.204 34.035 31.823 0.013 0.000 1.022 30 V HN 0.943 nan 8.190 nan 0.000 0.427 31 K N 3.664 123.996 120.400 -0.112 0.000 2.507 31 K HA 0.639 4.958 4.320 -0.001 0.000 0.251 31 K C -1.265 175.275 176.600 -0.100 0.000 0.943 31 K CA -0.603 55.614 56.287 -0.117 0.000 0.794 31 K CB 1.771 34.208 32.500 -0.105 0.000 1.188 31 K HN 0.700 nan 8.250 nan 0.000 0.428 32 M N 3.761 123.269 119.600 -0.154 0.000 2.277 32 M HA 0.301 4.780 4.480 -0.001 0.000 0.350 32 M C -0.292 175.841 176.300 -0.277 0.000 1.180 32 M CA -0.506 54.726 55.300 -0.114 0.000 1.103 32 M CB 1.109 33.655 32.600 -0.089 0.000 1.577 32 M HN 0.486 nan 8.290 nan 0.000 0.459 33 H N 1.305 120.403 119.070 0.047 0.000 2.573 33 H HA 0.226 4.782 4.556 -0.001 0.000 0.351 33 H C -0.105 175.248 175.328 0.042 0.000 1.163 33 H CA -0.466 55.626 56.048 0.073 0.000 1.205 33 H CB 1.745 31.625 29.762 0.196 0.000 1.605 33 H HN 0.698 nan 8.280 nan 0.000 0.525 34 Q N 0.731 120.614 119.800 0.137 0.000 2.230 34 Q HA 0.003 4.342 4.340 -0.001 0.000 0.202 34 Q C 0.132 176.186 176.000 0.089 0.000 0.963 34 Q CA 0.885 56.736 55.803 0.079 0.000 0.866 34 Q CB 0.444 29.214 28.738 0.052 0.000 0.931 34 Q HN 0.628 nan 8.270 nan 0.000 0.452 35 S N -3.158 112.622 115.700 0.133 0.000 2.615 35 S HA 0.563 5.032 4.470 -0.001 0.000 0.268 35 S C 0.143 174.826 174.600 0.139 0.000 1.146 35 S CA -0.495 57.767 58.200 0.104 0.000 0.818 35 S CB 0.690 63.935 63.200 0.076 0.000 1.111 35 S HN 0.003 nan 8.310 nan 0.000 0.465 36 A N 0.792 123.675 122.820 0.105 0.000 1.933 36 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 36 A C 1.948 179.617 177.584 0.141 0.000 1.175 36 A CA 1.642 53.755 52.037 0.126 0.000 0.628 36 A CB -0.940 18.107 19.000 0.077 0.000 0.814 36 A HN 0.814 nan 8.150 nan 0.000 0.444 37 E N -0.221 120.036 120.200 0.095 0.000 2.077 37 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 37 E C 2.350 178.995 176.600 0.076 0.000 0.989 37 E CA 1.168 57.610 56.400 0.071 0.000 0.800 37 E CB -0.345 29.386 29.700 0.050 0.000 0.746 37 E HN 0.569 nan 8.360 nan 0.000 0.452 38 A N 0.572 123.455 122.820 0.106 0.000 1.930 38 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 38 A C 1.997 179.662 177.584 0.134 0.000 1.175 38 A CA 0.967 53.076 52.037 0.119 0.000 0.627 38 A CB -0.685 18.397 19.000 0.137 0.000 0.815 38 A HN 0.293 nan 8.150 nan 0.000 0.443 39 F N 0.312 120.280 119.950 0.030 0.000 2.134 39 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 39 F C 1.886 177.661 175.800 -0.042 0.000 1.097 39 F CA 1.486 59.413 58.000 -0.122 0.000 1.264 39 F CB -0.271 38.566 39.000 -0.272 0.000 1.001 39 F HN 0.176 nan 8.300 nan 0.000 0.479 40 L N -0.097 121.050 121.223 -0.127 0.000 2.079 40 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 40 L C 2.550 179.304 176.870 -0.193 0.000 1.081 40 L CA 1.587 56.325 54.840 -0.171 0.000 0.752 40 L CB -0.885 41.166 42.059 -0.014 0.000 0.896 40 L HN 0.319 nan 8.230 nan 0.000 0.433 41 A N -0.653 122.111 122.820 -0.092 0.000 1.902 41 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 41 A C 2.020 179.575 177.584 -0.049 0.000 1.181 41 A CA 1.636 53.647 52.037 -0.044 0.000 0.623 41 A CB -0.810 18.203 19.000 0.021 0.000 0.818 41 A HN 0.509 nan 8.150 nan 0.000 0.443 42 F N 0.709 120.509 119.950 -0.250 0.000 2.456 42 F HA 0.199 4.725 4.527 -0.002 0.000 0.298 42 F C 2.353 177.923 175.800 -0.383 0.000 1.104 42 F CA 0.360 58.212 58.000 -0.247 0.000 1.435 42 F CB -0.304 38.602 39.000 -0.156 0.000 1.078 42 F HN 0.249 nan 8.300 nan 0.000 0.546 43 A N 1.284 123.733 122.820 -0.619 0.000 1.927 43 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 43 A C -0.221 177.076 177.584 -0.477 0.000 1.185 43 A CA 2.067 53.690 52.037 -0.689 0.000 0.639 43 A CB -2.165 16.471 19.000 -0.606 0.000 0.820 43 A HN 0.356 nan 8.150 nan 0.000 0.451 44 P HA -0.072 nan 4.420 nan 0.000 0.222 44 P C 0.297 177.404 177.300 -0.323 0.000 1.147 44 P CA 1.244 64.182 63.100 -0.269 0.000 0.790 44 P CB -0.017 31.568 31.700 -0.192 0.000 0.780 45 D N -1.598 118.479 120.400 -0.537 0.000 2.354 45 D HA 0.022 4.661 4.640 -0.001 0.000 0.209 45 D C 0.389 176.340 176.300 -0.582 0.000 1.015 45 D CA 0.244 53.900 54.000 -0.574 0.000 0.867 45 D CB -0.026 40.336 40.800 -0.730 0.000 0.933 45 D HN -0.010 nan 8.370 nan 0.000 0.520 46 V N 2.408 121.953 119.914 -0.615 0.000 2.599 46 V HA 0.025 4.144 4.120 -0.001 0.000 0.300 46 V C 0.589 176.622 176.094 -0.102 0.000 1.034 46 V CA 0.263 62.378 62.300 -0.308 0.000 1.115 46 V CB 0.641 32.297 31.823 -0.279 0.000 0.934 46 V HN -0.020 nan 8.190 nan 0.000 0.485 47 R N 4.365 124.885 120.500 0.033 0.000 2.451 47 R HA 0.365 4.704 4.340 -0.001 0.000 0.307 47 R C -0.173 176.214 176.300 0.145 0.000 0.965 47 R CA -0.799 55.338 56.100 0.063 0.000 0.865 47 R CB 0.998 31.331 30.300 0.055 0.000 1.174 47 R HN 0.817 nan 8.270 nan 0.000 0.455 48 N N 0.776 119.556 118.700 0.134 0.000 2.648 48 N HA -0.154 4.585 4.740 -0.001 0.000 0.265 48 N C -0.499 175.183 175.510 0.287 0.000 1.100 48 N CA 1.501 54.660 53.050 0.182 0.000 0.715 48 N CB -0.450 38.151 38.487 0.191 0.000 0.881 48 N HN 0.885 nan 8.380 nan 0.000 0.548 49 G N -1.047 107.922 108.800 0.281 0.000 2.571 49 G HA2 0.665 4.624 3.960 -0.001 0.000 0.304 49 G HA3 0.665 4.624 3.960 -0.001 0.000 0.304 49 G C -0.502 174.594 174.900 0.327 0.000 1.314 49 G CA -0.428 44.936 45.100 0.440 0.000 0.975 49 G HN 0.147 nan 8.290 nan 0.000 0.485 50 V N 1.477 121.600 119.914 0.348 0.000 2.581 50 V HA 0.581 4.700 4.120 -0.001 0.000 0.303 50 V C -0.476 175.718 176.094 0.166 0.000 1.041 50 V CA -0.789 61.615 62.300 0.173 0.000 0.907 50 V CB 1.706 33.584 31.823 0.092 0.000 0.994 50 V HN 0.727 nan 8.190 nan 0.000 0.442 51 L N 5.524 126.760 121.223 0.023 0.000 2.317 51 L HA 0.719 5.058 4.340 -0.001 0.000 0.281 51 L C -0.659 176.134 176.870 -0.129 0.000 1.024 51 L CA 0.076 54.841 54.840 -0.126 0.000 0.810 51 L CB 1.801 43.701 42.059 -0.265 0.000 1.240 51 L HN 0.405 nan 8.230 nan 0.000 0.427 52 V N 4.458 124.285 119.914 -0.144 0.000 2.350 52 V HA 0.571 4.691 4.120 -0.001 0.000 0.285 52 V C -0.028 175.985 176.094 -0.135 0.000 1.014 52 V CA -0.325 61.895 62.300 -0.133 0.000 0.831 52 V CB 1.353 33.097 31.823 -0.131 0.000 1.000 52 V HN 0.904 nan 8.190 nan 0.000 0.433 53 T N 2.698 117.182 114.554 -0.117 0.000 2.907 53 T HA 0.451 4.800 4.350 -0.001 0.000 0.292 53 T C -0.730 173.943 174.700 -0.044 0.000 1.043 53 T CA -0.457 61.587 62.100 -0.093 0.000 1.003 53 T CB 1.862 70.664 68.868 -0.109 0.000 1.084 53 T HN 0.770 nan 8.240 nan 0.000 0.483 54 D N 1.522 121.909 120.400 -0.020 0.000 2.358 54 D HA 0.356 4.995 4.640 -0.001 0.000 0.244 54 D C 1.181 177.483 176.300 0.003 0.000 1.163 54 D CA -0.153 53.851 54.000 0.007 0.000 0.945 54 D CB 0.759 41.569 40.800 0.016 0.000 1.152 54 D HN 0.419 nan 8.370 nan 0.000 0.451 55 L N 0.608 121.838 121.223 0.013 0.000 2.265 55 L HA 0.209 4.548 4.340 -0.001 0.000 0.195 55 L C 0.898 177.771 176.870 0.005 0.000 1.083 55 L CA 0.215 55.058 54.840 0.005 0.000 0.798 55 L CB -0.013 42.049 42.059 0.004 0.000 0.989 55 L HN 0.171 nan 8.230 nan 0.000 0.472 56 R N 1.298 121.804 120.500 0.009 0.000 2.429 56 R HA 0.301 4.640 4.340 -0.001 0.000 0.302 56 R C -0.987 175.319 176.300 0.010 0.000 1.268 56 R CA 0.606 56.710 56.100 0.008 0.000 1.090 56 R CB -0.129 30.176 30.300 0.009 0.000 1.102 56 R HN 0.136 nan 8.270 nan 0.000 0.522 57 M N 4.188 123.793 119.600 0.009 0.000 2.326 57 M HA 0.324 4.803 4.480 -0.001 0.000 0.306 57 M C -1.408 174.898 176.300 0.010 0.000 1.054 57 M CA -2.040 53.266 55.300 0.011 0.000 0.922 57 M CB 2.507 35.115 32.600 0.013 0.000 1.632 57 M HN 0.232 nan 8.290 nan 0.000 0.436 58 P HA -0.168 nan 4.420 nan 0.000 0.213 58 P C 0.324 177.631 177.300 0.011 0.000 1.170 58 P CA 1.766 64.871 63.100 0.010 0.000 0.898 58 P CB 0.209 31.914 31.700 0.009 0.000 0.787 59 D N -0.854 119.555 120.400 0.015 0.000 2.178 59 D HA 0.029 4.668 4.640 -0.001 0.000 0.202 59 D C 1.193 177.503 176.300 0.017 0.000 0.974 59 D CA 1.061 55.071 54.000 0.016 0.000 0.841 59 D CB -0.007 40.805 40.800 0.020 0.000 0.953 59 D HN 0.207 nan 8.370 nan 0.000 0.478 60 M N 0.106 119.717 119.600 0.019 0.000 2.296 60 M HA 0.145 4.625 4.480 -0.001 0.000 0.268 60 M C -1.164 175.146 176.300 0.018 0.000 1.048 60 M CA -0.386 54.926 55.300 0.020 0.000 0.966 60 M CB 1.559 34.177 32.600 0.029 0.000 1.912 60 M HN -0.053 nan 8.290 nan 0.000 0.484 61 S N 2.730 118.437 115.700 0.012 0.000 2.624 61 S HA 0.488 4.957 4.470 -0.001 0.000 0.263 61 S C 1.094 175.698 174.600 0.007 0.000 1.287 61 S CA 0.139 58.343 58.200 0.007 0.000 0.990 61 S CB 1.259 64.460 63.200 0.002 0.000 0.950 61 S HN 0.945 nan 8.310 nan 0.000 0.561 62 G N 0.067 108.868 108.800 0.001 0.000 2.432 62 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.219 62 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.219 62 G C 1.144 176.042 174.900 -0.004 0.000 1.135 62 G CA 0.767 45.865 45.100 -0.004 0.000 0.767 62 G HN 0.612 nan 8.290 nan 0.000 0.550 63 V N 1.237 121.148 119.914 -0.005 0.000 2.358 63 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 63 V C 3.243 179.336 176.094 -0.000 0.000 1.047 63 V CA 2.580 64.876 62.300 -0.006 0.000 1.035 63 V CB -0.947 30.869 31.823 -0.012 0.000 0.658 63 V HN 0.613 nan 8.190 nan 0.000 0.452 64 E N 0.164 120.366 120.200 0.004 0.000 2.077 64 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 64 E C 2.089 178.699 176.600 0.017 0.000 0.989 64 E CA 1.736 58.141 56.400 0.008 0.000 0.800 64 E CB -0.762 28.944 29.700 0.010 0.000 0.746 64 E HN 0.449 nan 8.360 nan 0.000 0.452 65 L N 0.274 121.512 121.223 0.024 0.000 2.012 65 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 65 L C 2.598 179.493 176.870 0.041 0.000 1.073 65 L CA 1.920 56.786 54.840 0.044 0.000 0.748 65 L CB -0.420 41.669 42.059 0.050 0.000 0.891 65 L HN 0.429 nan 8.230 nan 0.000 0.431 66 L N -0.810 120.426 121.223 0.021 0.000 2.083 66 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 66 L C 3.086 179.963 176.870 0.012 0.000 1.083 66 L CA 1.615 56.463 54.840 0.014 0.000 0.752 66 L CB -1.018 41.039 42.059 -0.002 0.000 0.899 66 L HN 0.372 nan 8.230 nan 0.000 0.433 67 R N 0.776 121.281 120.500 0.008 0.000 2.081 67 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 67 R C 1.749 178.052 176.300 0.006 0.000 1.131 67 R CA 2.053 58.155 56.100 0.004 0.000 0.960 67 R CB -1.840 28.460 30.300 0.001 0.000 0.856 67 R HN 0.572 nan 8.270 nan 0.000 0.436 68 N N 0.227 118.934 118.700 0.011 0.000 2.188 68 N HA -0.002 4.737 4.740 -0.001 0.000 0.184 68 N C 1.869 177.382 175.510 0.006 0.000 1.018 68 N CA 1.275 54.330 53.050 0.008 0.000 0.858 68 N CB -0.096 38.398 38.487 0.013 0.000 0.989 68 N HN 0.323 nan 8.380 nan 0.000 0.426 69 L N 0.223 121.458 121.223 0.020 0.000 2.093 69 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 69 L C 2.564 179.436 176.870 0.004 0.000 1.085 69 L CA 0.921 55.772 54.840 0.018 0.000 0.755 69 L CB -0.695 41.399 42.059 0.059 0.000 0.904 69 L HN 0.280 nan 8.230 nan 0.000 0.435 70 G N -0.343 108.460 108.800 0.005 0.000 2.422 70 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 70 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 70 G C 1.091 175.988 174.900 -0.005 0.000 1.146 70 G CA 0.755 45.854 45.100 -0.001 0.000 0.769 70 G HN 0.298 nan 8.290 nan 0.000 0.547 71 D N 0.515 120.911 120.400 -0.006 0.000 2.178 71 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 71 D C 2.385 178.676 176.300 -0.015 0.000 0.980 71 D CA 0.382 54.377 54.000 -0.010 0.000 0.842 71 D CB -0.178 40.616 40.800 -0.009 0.000 0.948 71 D HN 0.305 nan 8.370 nan 0.000 0.472 72 L N 0.274 121.485 121.223 -0.020 0.000 2.610 72 L HA -0.007 4.332 4.340 -0.001 0.000 0.232 72 L C 0.519 177.373 176.870 -0.027 0.000 1.149 72 L CA 0.131 54.953 54.840 -0.030 0.000 0.872 72 L CB -0.188 41.844 42.059 -0.046 0.000 0.992 72 L HN -0.103 nan 8.230 nan 0.000 0.447 73 K N 0.454 120.843 120.400 -0.018 0.000 3.016 73 K HA -0.191 4.128 4.320 -0.001 0.000 0.262 73 K C -0.202 176.388 176.600 -0.017 0.000 1.043 73 K CA 0.726 57.005 56.287 -0.014 0.000 0.761 73 K CB -1.451 31.041 32.500 -0.013 0.000 1.230 73 K HN 0.176 nan 8.250 nan 0.000 0.485 74 I N 1.379 121.937 120.570 -0.021 0.000 2.321 74 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 74 I C 0.535 176.647 176.117 -0.008 0.000 0.998 74 I CA -0.700 60.584 61.300 -0.026 0.000 1.227 74 I CB 1.407 39.377 38.000 -0.050 0.000 1.368 74 I HN -0.016 nan 8.210 nan 0.000 0.466 75 N N 8.077 126.777 118.700 -0.000 0.000 2.457 75 N HA 0.430 5.169 4.740 -0.001 0.000 0.250 75 N C -0.969 174.557 175.510 0.027 0.000 0.982 75 N CA -0.187 52.871 53.050 0.014 0.000 0.941 75 N CB 0.932 39.431 38.487 0.020 0.000 1.120 75 N HN 0.435 nan 8.380 nan 0.000 0.505 76 I N 4.929 125.521 120.570 0.036 0.000 2.493 76 I HA 0.278 4.447 4.170 -0.001 0.000 0.279 76 I C -2.291 173.845 176.117 0.030 0.000 1.045 76 I CA -2.018 59.321 61.300 0.064 0.000 1.106 76 I CB 2.319 40.393 38.000 0.123 0.000 1.216 76 I HN 0.194 nan 8.210 nan 0.000 0.459 77 P HA 0.026 nan 4.420 nan 0.000 0.265 77 P C -0.694 176.571 177.300 -0.057 0.000 1.193 77 P CA 0.172 63.238 63.100 -0.056 0.000 0.765 77 P CB 0.602 32.275 31.700 -0.044 0.000 0.823 78 S N 2.711 118.355 115.700 -0.092 0.000 2.548 78 S HA 0.717 5.186 4.470 -0.001 0.000 0.286 78 S C -0.841 173.699 174.600 -0.099 0.000 1.098 78 S CA -0.796 57.353 58.200 -0.085 0.000 0.930 78 S CB 1.122 64.280 63.200 -0.071 0.000 1.070 78 S HN 0.119 nan 8.310 nan 0.000 0.480 79 I N 2.330 122.839 120.570 -0.101 0.000 2.465 79 I HA 0.476 4.645 4.170 -0.001 0.000 0.291 79 I C -0.688 175.375 176.117 -0.089 0.000 1.014 79 I CA -0.944 60.291 61.300 -0.108 0.000 1.093 79 I CB 1.757 39.669 38.000 -0.146 0.000 1.267 79 I HN 0.565 nan 8.210 nan 0.000 0.431 80 V N 7.187 127.074 119.914 -0.045 0.000 2.435 80 V HA 0.472 4.591 4.120 -0.001 0.000 0.290 80 V C 0.196 176.296 176.094 0.010 0.000 1.030 80 V CA -0.574 61.719 62.300 -0.012 0.000 0.881 80 V CB 2.281 34.118 31.823 0.024 0.000 0.983 80 V HN 0.420 nan 8.190 nan 0.000 0.445 81 I N 3.993 124.564 120.570 0.002 0.000 2.336 81 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 81 I C 0.281 176.454 176.117 0.093 0.000 0.991 81 I CA 0.051 61.377 61.300 0.042 0.000 1.227 81 I CB 1.776 39.809 38.000 0.055 0.000 1.366 81 I HN 0.544 nan 8.210 nan 0.000 0.466 82 T N 4.224 118.862 114.554 0.140 0.000 2.912 82 T HA 0.579 4.928 4.350 -0.001 0.000 0.288 82 T C 0.227 175.007 174.700 0.133 0.000 1.030 82 T CA -0.470 61.694 62.100 0.106 0.000 1.020 82 T CB 1.424 70.328 68.868 0.061 0.000 1.056 82 T HN 0.751 nan 8.240 nan 0.000 0.480 83 G N 1.363 110.219 108.800 0.093 0.000 2.594 83 G HA2 0.245 4.204 3.960 -0.001 0.000 0.243 83 G HA3 0.245 4.204 3.960 -0.001 0.000 0.243 83 G C -0.362 174.614 174.900 0.126 0.000 1.229 83 G CA -0.214 44.951 45.100 0.108 0.000 0.843 83 G HN 0.924 nan 8.290 nan 0.000 0.578 84 H N -0.306 118.794 119.070 0.051 0.000 3.157 84 H HA 0.298 4.853 4.556 -0.001 0.000 0.299 84 H C 1.628 176.974 175.328 0.030 0.000 0.961 84 H CA 1.529 57.605 56.048 0.047 0.000 1.428 84 H CB 0.253 30.033 29.762 0.030 0.000 1.459 84 H HN 1.041 nan 8.280 nan 0.000 0.566 85 G N 4.145 112.747 108.800 -0.329 0.000 2.189 85 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.267 85 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.267 85 G C 0.164 174.998 174.900 -0.110 0.000 0.975 85 G CA 0.337 45.292 45.100 -0.241 0.000 0.644 85 G HN 0.768 nan 8.290 nan 0.000 0.537 86 D N 0.427 120.787 120.400 -0.067 0.000 2.393 86 D HA 0.509 5.149 4.640 -0.001 0.000 0.232 86 D C 1.487 177.731 176.300 -0.093 0.000 1.192 86 D CA 0.010 53.978 54.000 -0.054 0.000 0.882 86 D CB 1.107 41.897 40.800 -0.018 0.000 1.038 86 D HN 0.028 nan 8.370 nan 0.000 0.499 87 V N 5.749 125.601 119.914 -0.104 0.000 2.374 87 V HA -0.008 4.111 4.120 -0.001 0.000 0.241 87 V C -0.791 175.213 176.094 -0.149 0.000 1.034 87 V CA 0.690 62.903 62.300 -0.145 0.000 1.037 87 V CB -1.006 30.747 31.823 -0.118 0.000 0.682 87 V HN 0.454 nan 8.190 nan 0.000 0.463 88 P HA -0.206 nan 4.420 nan 0.000 0.214 88 P C 1.987 179.233 177.300 -0.090 0.000 1.169 88 P CA 1.802 64.850 63.100 -0.086 0.000 0.908 88 P CB -0.134 31.531 31.700 -0.058 0.000 0.791 89 M N -1.521 118.032 119.600 -0.078 0.000 2.279 89 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 89 M C 2.060 178.305 176.300 -0.091 0.000 1.062 89 M CA 1.756 57.016 55.300 -0.066 0.000 1.099 89 M CB -0.714 31.861 32.600 -0.042 0.000 1.394 89 M HN -0.063 nan 8.290 nan 0.000 0.426 90 A N -0.257 122.470 122.820 -0.156 0.000 1.898 90 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 90 A C 2.184 179.628 177.584 -0.234 0.000 1.181 90 A CA 1.277 53.166 52.037 -0.246 0.000 0.620 90 A CB -0.807 17.875 19.000 -0.530 0.000 0.819 90 A HN 0.286 nan 8.150 nan 0.000 0.442 91 V N 0.382 120.166 119.914 -0.216 0.000 2.343 91 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 91 V C 2.543 178.586 176.094 -0.084 0.000 1.051 91 V CA 2.099 64.310 62.300 -0.149 0.000 1.036 91 V CB -0.660 31.090 31.823 -0.123 0.000 0.654 91 V HN 0.498 nan 8.190 nan 0.000 0.451 92 E N 0.291 120.447 120.200 -0.073 0.000 2.106 92 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 92 E C 2.335 178.915 176.600 -0.035 0.000 0.984 92 E CA 1.410 57.783 56.400 -0.046 0.000 0.806 92 E CB -0.485 29.191 29.700 -0.040 0.000 0.750 92 E HN 0.577 nan 8.360 nan 0.000 0.458 93 A N 0.963 123.761 122.820 -0.038 0.000 1.930 93 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 93 A C 2.140 179.719 177.584 -0.008 0.000 1.175 93 A CA 1.218 53.244 52.037 -0.019 0.000 0.627 93 A CB -0.265 18.729 19.000 -0.009 0.000 0.815 93 A HN 0.103 nan 8.150 nan 0.000 0.443 94 M N -0.220 119.377 119.600 -0.006 0.000 2.175 94 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 94 M C 2.046 178.345 176.300 -0.002 0.000 1.063 94 M CA 1.774 57.082 55.300 0.013 0.000 1.119 94 M CB -1.144 31.477 32.600 0.034 0.000 1.377 94 M HN 0.565 nan 8.290 nan 0.000 0.415 95 K N 0.347 120.739 120.400 -0.012 0.000 2.148 95 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 95 K C 1.647 178.241 176.600 -0.010 0.000 1.050 95 K CA 1.288 57.568 56.287 -0.011 0.000 0.942 95 K CB 0.042 32.532 32.500 -0.017 0.000 0.724 95 K HN 0.234 nan 8.250 nan 0.000 0.446 96 A N 0.120 122.933 122.820 -0.012 0.000 2.235 96 A HA 0.167 4.486 4.320 -0.001 0.000 0.208 96 A C 1.256 178.832 177.584 -0.014 0.000 1.172 96 A CA 0.892 52.922 52.037 -0.011 0.000 0.786 96 A CB -0.327 18.666 19.000 -0.011 0.000 0.804 96 A HN 0.564 nan 8.150 nan 0.000 0.479 97 G N -2.235 106.555 108.800 -0.017 0.000 2.148 97 G HA2 0.154 4.114 3.960 -0.001 0.000 0.203 97 G HA3 0.154 4.114 3.960 -0.001 0.000 0.203 97 G C 0.410 175.279 174.900 -0.052 0.000 0.993 97 G CA 0.130 45.213 45.100 -0.028 0.000 0.661 97 G HN 1.527 nan 8.290 nan 0.000 0.518 98 A N -0.345 122.451 122.820 -0.039 0.000 2.520 98 A HA 0.623 4.942 4.320 -0.001 0.000 0.235 98 A C 1.699 179.229 177.584 -0.089 0.000 1.065 98 A CA 0.764 52.768 52.037 -0.054 0.000 0.764 98 A CB 0.658 19.651 19.000 -0.012 0.000 1.002 98 A HN 0.999 nan 8.150 nan 0.000 0.502 99 V N 0.897 120.722 119.914 -0.150 0.000 2.453 99 V HA 0.018 4.137 4.120 -0.001 0.000 0.247 99 V C 0.796 176.828 176.094 -0.103 0.000 1.048 99 V CA 2.401 64.572 62.300 -0.214 0.000 1.049 99 V CB -0.663 30.974 31.823 -0.310 0.000 0.672 99 V HN 1.012 nan 8.190 nan 0.000 0.457 100 D N -2.685 117.669 120.400 -0.077 0.000 2.725 100 D HA 0.329 4.968 4.640 -0.001 0.000 0.292 100 D C -1.368 174.916 176.300 -0.027 0.000 1.288 100 D CA -0.538 53.421 54.000 -0.069 0.000 0.784 100 D CB 1.660 42.359 40.800 -0.168 0.000 1.308 100 D HN 0.019 nan 8.370 nan 0.000 0.429 101 F N -0.106 119.800 119.950 -0.073 0.000 2.579 101 F HA 0.834 5.361 4.527 -0.001 0.000 0.324 101 F C -1.015 174.733 175.800 -0.086 0.000 1.058 101 F CA -0.857 57.097 58.000 -0.077 0.000 0.944 101 F CB 1.194 40.163 39.000 -0.050 0.000 1.245 101 F HN 0.189 nan 8.300 nan 0.000 0.477 102 I N 1.299 121.823 120.570 -0.075 0.000 2.619 102 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 102 I C -1.182 175.021 176.117 0.144 0.000 1.100 102 I CA -0.683 60.518 61.300 -0.166 0.000 1.043 102 I CB 2.328 40.097 38.000 -0.385 0.000 1.239 102 I HN 0.818 nan 8.210 nan 0.000 0.420 103 E N 6.671 127.012 120.200 0.235 0.000 2.175 103 E HA 0.320 4.669 4.350 -0.001 0.000 0.278 103 E C -0.883 175.952 176.600 0.391 0.000 0.969 103 E CA -0.712 55.880 56.400 0.319 0.000 0.796 103 E CB 1.217 31.099 29.700 0.303 0.000 1.104 103 E HN 0.395 nan 8.360 nan 0.000 0.395 104 K N 4.769 125.390 120.400 0.369 0.000 2.355 104 K HA 0.196 4.515 4.320 -0.001 0.000 0.270 104 K C -2.151 174.568 176.600 0.199 0.000 1.003 104 K CA -1.414 55.024 56.287 0.251 0.000 0.957 104 K CB 0.573 33.155 32.500 0.137 0.000 0.939 104 K HN 0.435 nan 8.250 nan 0.000 0.482 105 P HA 0.174 nan 4.420 nan 0.000 0.288 105 P C -1.184 176.072 177.300 -0.074 0.000 1.267 105 P CA -0.430 62.578 63.100 -0.153 0.000 0.815 105 P CB 0.481 32.071 31.700 -0.182 0.000 0.989 106 F N 0.139 120.098 119.950 0.014 0.000 2.546 106 F HA 0.593 5.119 4.527 -0.002 0.000 0.320 106 F C 0.369 176.170 175.800 0.002 0.000 1.076 106 F CA -1.475 56.531 58.000 0.010 0.000 0.928 106 F CB 0.751 39.753 39.000 0.004 0.000 1.189 106 F HN 0.164 nan 8.300 nan 0.000 0.465 107 E N 0.813 121.134 120.200 0.202 0.000 2.371 107 E HA 0.089 4.439 4.350 -0.001 0.000 0.257 107 E C -0.286 176.447 176.600 0.222 0.000 1.134 107 E CA -0.316 56.162 56.400 0.130 0.000 0.919 107 E CB 0.645 30.392 29.700 0.079 0.000 1.025 107 E HN 0.654 nan 8.360 nan 0.000 0.438 108 D N 1.069 121.560 120.400 0.151 0.000 2.133 108 D HA -0.140 4.499 4.640 -0.001 0.000 0.195 108 D C 1.571 177.952 176.300 0.134 0.000 0.997 108 D CA 1.858 55.955 54.000 0.161 0.000 0.840 108 D CB -0.479 40.391 40.800 0.116 0.000 0.947 108 D HN 0.494 nan 8.370 nan 0.000 0.452 109 T N 0.554 115.172 114.554 0.106 0.000 2.803 109 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 109 T C 2.199 176.934 174.700 0.059 0.000 1.052 109 T CA 0.558 62.708 62.100 0.083 0.000 1.136 109 T CB -0.192 68.715 68.868 0.065 0.000 0.864 109 T HN -0.000 nan 8.240 nan 0.000 0.467 110 V N 1.086 121.040 119.914 0.067 0.000 2.307 110 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 110 V C 2.294 178.334 176.094 -0.091 0.000 1.045 110 V CA 1.302 63.606 62.300 0.007 0.000 1.024 110 V CB -0.464 31.397 31.823 0.062 0.000 0.651 110 V HN 0.395 nan 8.190 nan 0.000 0.449 111 I N -0.284 120.216 120.570 -0.116 0.000 2.353 111 I HA -0.117 4.052 4.170 -0.001 0.000 0.248 111 I C 2.032 178.049 176.117 -0.166 0.000 1.119 111 I CA 1.361 62.498 61.300 -0.272 0.000 1.417 111 I CB -0.297 37.462 38.000 -0.403 0.000 1.078 111 I HN 0.186 nan 8.210 nan 0.000 0.421 112 I N 0.409 120.950 120.570 -0.049 0.000 2.226 112 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 112 I C 2.302 178.472 176.117 0.088 0.000 1.100 112 I CA 1.204 62.524 61.300 0.033 0.000 1.374 112 I CB -0.523 37.603 38.000 0.210 0.000 1.057 112 I HN 0.238 nan 8.210 nan 0.000 0.413 113 E N 0.874 121.102 120.200 0.047 0.000 2.106 113 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 113 E C 2.337 178.936 176.600 -0.002 0.000 0.984 113 E CA 1.296 57.721 56.400 0.042 0.000 0.806 113 E CB -0.160 29.551 29.700 0.018 0.000 0.750 113 E HN 0.488 nan 8.360 nan 0.000 0.458 114 A N 1.355 124.134 122.820 -0.070 0.000 1.902 114 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 114 A C 2.301 179.838 177.584 -0.077 0.000 1.181 114 A CA 1.008 52.981 52.037 -0.106 0.000 0.623 114 A CB -0.642 18.246 19.000 -0.186 0.000 0.818 114 A HN 0.146 nan 8.150 nan 0.000 0.443 115 I N -0.339 120.178 120.570 -0.088 0.000 2.163 115 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 115 I C 2.516 178.675 176.117 0.070 0.000 1.085 115 I CA 1.714 62.982 61.300 -0.054 0.000 1.347 115 I CB -0.418 37.458 38.000 -0.207 0.000 1.044 115 I HN 0.437 nan 8.210 nan 0.000 0.408 116 E N 0.270 120.561 120.200 0.152 0.000 2.085 116 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 116 E C 2.329 178.966 176.600 0.063 0.000 0.994 116 E CA 0.835 57.338 56.400 0.171 0.000 0.801 116 E CB -0.029 29.787 29.700 0.194 0.000 0.743 116 E HN 0.320 nan 8.360 nan 0.000 0.453 117 R N 0.324 120.849 120.500 0.041 0.000 2.096 117 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 117 R C 2.181 178.532 176.300 0.085 0.000 1.127 117 R CA 1.192 57.318 56.100 0.044 0.000 0.968 117 R CB -0.817 29.497 30.300 0.023 0.000 0.861 117 R HN 0.168 nan 8.270 nan 0.000 0.440 118 A N 1.138 123.972 122.820 0.023 0.000 1.930 118 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 118 A C 2.266 179.843 177.584 -0.011 0.000 1.175 118 A CA 1.903 53.942 52.037 0.004 0.000 0.627 118 A CB -0.574 18.386 19.000 -0.067 0.000 0.815 118 A HN 0.457 nan 8.150 nan 0.000 0.443 119 S N 0.101 115.716 115.700 -0.141 0.000 2.442 119 S HA -0.177 4.292 4.470 -0.001 0.000 0.236 119 S C 1.368 175.863 174.600 -0.175 0.000 1.007 119 S CA 1.418 59.398 58.200 -0.367 0.000 0.965 119 S CB -0.491 62.257 63.200 -0.752 0.000 0.773 119 S HN 0.675 nan 8.310 nan 0.000 0.504 120 E N 0.120 120.286 120.200 -0.057 0.000 2.478 120 E HA -0.029 4.320 4.350 -0.001 0.000 0.198 120 E C 1.290 177.804 176.600 -0.143 0.000 1.046 120 E CA 0.630 56.981 56.400 -0.081 0.000 0.870 120 E CB -0.108 29.545 29.700 -0.078 0.000 0.818 120 E HN 0.736 nan 8.360 nan 0.000 0.527 121 H N -0.423 118.603 119.070 -0.073 0.000 2.551 121 H HA 0.144 4.699 4.556 -0.001 0.000 0.271 121 H C 0.241 175.540 175.328 -0.048 0.000 0.984 121 H CA -0.041 55.977 56.048 -0.050 0.000 1.164 121 H CB 0.487 30.224 29.762 -0.043 0.000 1.437 121 H HN 0.068 nan 8.280 nan 0.000 0.550 122 L N 2.832 124.067 121.223 0.021 0.000 2.418 122 L HA 0.041 4.380 4.340 -0.001 0.000 0.274 122 L C 0.677 177.549 176.870 0.004 0.000 1.135 122 L CA -0.294 54.549 54.840 0.005 0.000 0.870 122 L CB 0.807 42.844 42.059 -0.036 0.000 1.154 122 L HN -0.051 nan 8.230 nan 0.000 0.462 123 V N 1.516 121.439 119.914 0.016 0.000 2.997 123 V HA 0.670 4.789 4.120 -0.001 0.000 0.311 123 V C 0.588 176.690 176.094 0.013 0.000 1.066 123 V CA -0.980 61.325 62.300 0.008 0.000 1.039 123 V CB 1.453 33.282 31.823 0.010 0.000 1.081 123 V HN 0.798 nan 8.190 nan 0.000 0.467 124 A N 2.850 125.675 122.820 0.009 0.000 2.476 124 A HA 0.636 4.955 4.320 -0.001 0.000 0.275 124 A C 0.505 178.096 177.584 0.013 0.000 1.133 124 A CA 0.422 52.466 52.037 0.012 0.000 0.797 124 A CB -0.991 18.014 19.000 0.008 0.000 1.081 124 A HN 2.200 nan 8.150 nan 0.000 0.510 125 L N 0.000 121.234 121.223 0.018 0.000 2.949 125 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 125 L CA 0.000 54.849 54.840 0.015 0.000 0.813 125 L CB 0.000 42.071 42.059 0.020 0.000 0.961 125 L HN 0.000 nan 8.230 nan 0.000 0.502