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 3lua_1_A DATA FIRST_RESID -1 DATA SEQUENCE LXXDGTVLLI DYFEYEREKT KIIFDNIGEY DFIEVENLKK FYSIFKDLDS DATA SEQUENCE ITLIIXDIAF PVEKEGLEVL SAIRNNSRTA NTPVIIATKS DNPGYRHAAL DATA SEQUENCE KFKVSDYILK PYPTKRLENS VRSVLKI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.760 176.870 -0.184 0.000 1.165 -1 L CA 0.000 54.753 54.840 -0.146 0.000 0.813 -1 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 3 G N -0.230 108.430 108.800 -0.234 0.000 2.312 3 G HA2 0.367 4.328 3.960 0.001 0.000 0.322 3 G HA3 0.367 4.328 3.960 0.001 0.000 0.322 3 G C -0.969 174.002 174.900 0.119 0.000 1.645 3 G CA -0.790 44.355 45.100 0.076 0.000 0.919 3 G HN 0.205 nan 8.290 nan 0.000 0.699 4 T N 1.337 115.920 114.554 0.049 0.000 2.786 4 T HA 0.633 4.984 4.350 0.001 0.000 0.283 4 T C 0.110 174.748 174.700 -0.103 0.000 0.992 4 T CA -0.426 61.629 62.100 -0.075 0.000 0.954 4 T CB 1.610 70.444 68.868 -0.056 0.000 0.934 4 T HN 0.735 nan 8.240 nan 0.000 0.440 5 V N 4.397 124.167 119.914 -0.241 0.000 2.581 5 V HA 0.555 4.676 4.120 0.001 0.000 0.303 5 V C -0.482 175.594 176.094 -0.029 0.000 1.041 5 V CA -0.965 61.231 62.300 -0.174 0.000 0.907 5 V CB 1.893 33.507 31.823 -0.349 0.000 0.994 5 V HN 0.659 nan 8.190 nan 0.000 0.442 6 L N 5.365 126.582 121.223 -0.010 0.000 2.280 6 L HA 0.574 4.914 4.340 0.001 0.000 0.287 6 L C -0.969 175.899 176.870 -0.003 0.000 1.023 6 L CA -0.148 54.698 54.840 0.010 0.000 0.819 6 L CB 1.114 43.178 42.059 0.008 0.000 1.212 6 L HN 0.426 nan 8.230 nan 0.000 0.420 7 L N 7.099 128.324 121.223 0.004 0.000 2.262 7 L HA 0.444 4.785 4.340 0.001 0.000 0.288 7 L C -0.245 176.590 176.870 -0.058 0.000 1.035 7 L CA 0.036 54.859 54.840 -0.030 0.000 0.820 7 L CB 0.964 43.000 42.059 -0.039 0.000 1.204 7 L HN 0.498 nan 8.230 nan 0.000 0.424 8 I N 3.815 124.307 120.570 -0.130 0.000 2.337 8 I HA 0.364 4.535 4.170 0.001 0.000 0.285 8 I C -0.544 175.483 176.117 -0.149 0.000 1.041 8 I CA -0.164 60.967 61.300 -0.283 0.000 1.199 8 I CB 0.998 38.643 38.000 -0.591 0.000 1.370 8 I HN 0.465 nan 8.210 nan 0.000 0.470 9 D N 4.248 124.734 120.400 0.144 0.000 2.812 9 D HA 0.086 4.727 4.640 0.001 0.000 0.210 9 D C -0.089 176.378 176.300 0.279 0.000 1.260 9 D CA -0.437 53.752 54.000 0.316 0.000 0.817 9 D CB 1.177 42.076 40.800 0.164 0.000 1.694 9 D HN 0.285 nan 8.370 nan 0.000 0.530 10 Y N 1.629 122.012 120.300 0.140 0.000 2.352 10 Y HA 0.062 4.612 4.550 0.001 0.000 0.292 10 Y C 0.875 176.530 175.900 -0.408 0.000 1.136 10 Y CA 0.949 58.896 58.100 -0.254 0.000 1.227 10 Y CB 0.170 38.300 38.460 -0.550 0.000 0.991 10 Y HN 0.280 nan 8.280 nan 0.000 0.545 11 F N 0.692 120.611 119.950 -0.051 0.000 2.390 11 F HA 0.132 4.660 4.527 0.001 0.000 0.361 11 F C 1.451 177.056 175.800 -0.325 0.000 1.124 11 F CA -0.526 57.285 58.000 -0.316 0.000 1.149 11 F CB 0.622 39.252 39.000 -0.617 0.000 1.160 11 F HN 0.011 nan 8.300 nan 0.000 0.501 12 E N 3.340 123.479 120.200 -0.103 0.000 2.085 12 E HA -0.285 4.066 4.350 0.001 0.000 0.194 12 E C 1.791 178.398 176.600 0.013 0.000 0.994 12 E CA 2.031 58.411 56.400 -0.034 0.000 0.801 12 E CB -0.142 29.563 29.700 0.009 0.000 0.743 12 E HN 0.795 nan 8.360 nan 0.000 0.453 13 Y N 0.174 120.537 120.300 0.106 0.000 2.333 13 Y HA -0.019 4.532 4.550 0.001 0.000 0.290 13 Y C 1.840 177.771 175.900 0.053 0.000 1.144 13 Y CA 0.950 59.088 58.100 0.065 0.000 1.228 13 Y CB -0.440 38.056 38.460 0.060 0.000 0.985 13 Y HN -0.048 nan 8.280 nan 0.000 0.542 14 E N 1.213 121.375 120.200 -0.062 0.000 2.107 14 E HA -0.099 4.252 4.350 0.001 0.000 0.191 14 E C 2.193 178.819 176.600 0.044 0.000 0.982 14 E CA 0.868 57.294 56.400 0.043 0.000 0.809 14 E CB -0.215 29.459 29.700 -0.044 0.000 0.756 14 E HN 0.616 nan 8.360 nan 0.000 0.459 15 R N 0.637 121.138 120.500 0.002 0.000 2.081 15 R HA -0.128 4.213 4.340 0.001 0.000 0.235 15 R C 2.246 178.501 176.300 -0.075 0.000 1.131 15 R CA 1.100 57.177 56.100 -0.038 0.000 0.960 15 R CB -0.170 30.100 30.300 -0.050 0.000 0.856 15 R HN 0.045 nan 8.270 nan 0.000 0.436 16 E N 0.908 121.092 120.200 -0.026 0.000 2.077 16 E HA -0.159 4.191 4.350 0.001 0.000 0.193 16 E C 1.805 178.396 176.600 -0.015 0.000 0.989 16 E CA 1.291 57.672 56.400 -0.033 0.000 0.800 16 E CB 0.004 29.719 29.700 0.024 0.000 0.746 16 E HN 0.124 nan 8.360 nan 0.000 0.452 17 K N -0.562 119.861 120.400 0.039 0.000 2.063 17 K HA -0.138 4.183 4.320 0.001 0.000 0.208 17 K C 1.903 178.539 176.600 0.060 0.000 1.048 17 K CA 1.754 58.070 56.287 0.049 0.000 0.928 17 K CB -0.118 32.422 32.500 0.066 0.000 0.713 17 K HN 0.119 nan 8.250 nan 0.000 0.442 18 T N 1.039 115.629 114.554 0.060 0.000 2.777 18 T HA -0.082 4.269 4.350 0.001 0.000 0.266 18 T C 1.574 176.320 174.700 0.077 0.000 1.040 18 T CA 1.240 63.407 62.100 0.112 0.000 1.141 18 T CB -0.036 68.882 68.868 0.082 0.000 0.868 18 T HN 0.293 nan 8.240 nan 0.000 0.444 19 K N 0.639 120.905 120.400 -0.224 0.000 2.097 19 K HA 0.015 4.335 4.320 0.001 0.000 0.206 19 K C 2.220 178.824 176.600 0.007 0.000 1.049 19 K CA 1.050 57.038 56.287 -0.498 0.000 0.933 19 K CB -0.359 31.682 32.500 -0.765 0.000 0.717 19 K HN 0.327 nan 8.250 nan 0.000 0.442 20 I N 1.268 121.859 120.570 0.035 0.000 2.127 20 I HA -0.317 3.853 4.170 0.001 0.000 0.241 20 I C 2.243 178.449 176.117 0.149 0.000 1.075 20 I CA 1.375 62.731 61.300 0.093 0.000 1.334 20 I CB -0.287 37.746 38.000 0.055 0.000 1.040 20 I HN 0.134 nan 8.210 nan 0.000 0.405 21 I N -0.060 120.600 120.570 0.150 0.000 2.399 21 I HA -0.329 3.842 4.170 0.001 0.000 0.254 21 I C 1.991 178.157 176.117 0.082 0.000 1.146 21 I CA 1.595 62.956 61.300 0.101 0.000 1.412 21 I CB -0.348 37.703 38.000 0.085 0.000 1.076 21 I HN 0.138 nan 8.210 nan 0.000 0.432 22 F N 0.747 120.776 119.950 0.132 0.000 2.771 22 F HA -0.130 4.397 4.527 0.001 0.000 0.299 22 F C 1.898 177.837 175.800 0.231 0.000 1.177 22 F CA 0.680 58.813 58.000 0.222 0.000 1.450 22 F CB -0.279 38.988 39.000 0.444 0.000 1.114 22 F HN 0.099 nan 8.300 nan 0.000 0.587 23 D N -0.129 120.443 120.400 0.286 0.000 2.219 23 D HA -0.131 4.509 4.640 0.001 0.000 0.205 23 D C 1.713 178.101 176.300 0.145 0.000 0.970 23 D CA 0.903 55.027 54.000 0.207 0.000 0.851 23 D CB -0.134 40.752 40.800 0.144 0.000 0.943 23 D HN 0.328 nan 8.370 nan 0.000 0.488 24 N N 0.195 118.958 118.700 0.104 0.000 2.387 24 N HA 0.055 4.795 4.740 0.001 0.000 0.176 24 N C 2.145 177.693 175.510 0.063 0.000 1.022 24 N CA 0.083 53.170 53.050 0.061 0.000 0.883 24 N CB 0.366 38.868 38.487 0.025 0.000 1.019 24 N HN 0.238 nan 8.380 nan 0.000 0.435 25 I N 0.471 121.070 120.570 0.049 0.000 2.113 25 I HA -0.105 4.065 4.170 0.001 0.000 0.238 25 I C 1.527 177.785 176.117 0.235 0.000 1.070 25 I CA 1.236 62.577 61.300 0.069 0.000 1.332 25 I CB -0.322 37.599 38.000 -0.131 0.000 1.044 25 I HN 0.151 nan 8.210 nan 0.000 0.402 26 G N -0.546 108.479 108.800 0.376 0.000 2.348 26 G HA2 0.174 4.135 3.960 0.001 0.000 0.296 26 G HA3 0.174 4.135 3.960 0.001 0.000 0.296 26 G C -1.519 173.475 174.900 0.158 0.000 1.258 26 G CA -0.594 44.635 45.100 0.215 0.000 0.868 26 G HN 0.054 nan 8.290 nan 0.000 0.488 27 E N 0.220 120.323 120.200 -0.163 0.000 2.055 27 E HA 0.539 4.889 4.350 0.001 0.000 0.274 27 E C -1.388 174.963 176.600 -0.415 0.000 0.949 27 E CA -0.300 56.014 56.400 -0.144 0.000 0.775 27 E CB 0.765 30.387 29.700 -0.130 0.000 1.097 27 E HN 0.347 nan 8.360 nan 0.000 0.404 28 Y N 1.362 121.592 120.300 -0.116 0.000 2.524 28 Y HA 0.260 4.810 4.550 0.001 0.000 0.344 28 Y C -0.060 175.453 175.900 -0.644 0.000 1.012 28 Y CA -1.022 56.834 58.100 -0.406 0.000 1.068 28 Y CB 1.618 39.708 38.460 -0.617 0.000 1.249 28 Y HN 0.407 nan 8.280 nan 0.000 0.468 29 D N 1.257 121.405 120.400 -0.420 0.000 2.210 29 D HA 0.405 5.046 4.640 0.001 0.000 0.249 29 D C -1.465 174.491 176.300 -0.574 0.000 1.078 29 D CA 0.100 53.890 54.000 -0.349 0.000 0.875 29 D CB 0.552 41.250 40.800 -0.169 0.000 1.175 29 D HN 0.162 nan 8.370 nan 0.000 0.440 30 F N 2.250 122.172 119.950 -0.047 0.000 2.482 30 F HA 0.487 5.015 4.527 0.001 0.000 0.331 30 F C 0.056 175.820 175.800 -0.060 0.000 1.115 30 F CA -0.816 57.131 58.000 -0.088 0.000 0.955 30 F CB 1.235 40.169 39.000 -0.110 0.000 1.136 30 F HN 0.121 nan 8.300 nan 0.000 0.452 31 I N 3.245 123.890 120.570 0.125 0.000 2.382 31 I HA 0.278 4.449 4.170 0.001 0.000 0.285 31 I C -0.611 175.539 176.117 0.056 0.000 1.007 31 I CA -0.520 60.817 61.300 0.062 0.000 1.142 31 I CB 1.355 39.369 38.000 0.023 0.000 1.289 31 I HN 0.579 nan 8.210 nan 0.000 0.453 32 E N 5.546 125.770 120.200 0.040 0.000 2.216 32 E HA 0.453 4.803 4.350 0.001 0.000 0.279 32 E C -1.008 175.598 176.600 0.010 0.000 0.997 32 E CA -0.652 55.757 56.400 0.015 0.000 0.817 32 E CB 2.754 32.452 29.700 -0.003 0.000 1.096 32 E HN 0.243 nan 8.360 nan 0.000 0.393 33 V N 4.428 124.350 119.914 0.014 0.000 2.349 33 V HA 0.017 4.138 4.120 0.001 0.000 0.284 33 V C 0.957 177.084 176.094 0.056 0.000 1.014 33 V CA -0.462 61.865 62.300 0.045 0.000 0.826 33 V CB 1.088 32.959 31.823 0.080 0.000 1.009 33 V HN 0.742 nan 8.190 nan 0.000 0.431 34 E N 4.162 124.336 120.200 -0.043 0.000 2.371 34 E HA -0.001 4.349 4.350 0.001 0.000 0.194 34 E C 0.211 176.426 176.600 -0.643 0.000 1.012 34 E CA 0.441 56.714 56.400 -0.211 0.000 0.860 34 E CB 0.426 30.006 29.700 -0.199 0.000 0.811 34 E HN 0.867 nan 8.360 nan 0.000 0.502 35 N N -1.142 117.265 118.700 -0.489 0.000 3.116 35 N HA 0.052 4.792 4.740 0.001 0.000 0.244 35 N C 0.217 175.568 175.510 -0.264 0.000 1.485 35 N CA -0.804 51.629 53.050 -1.029 0.000 0.884 35 N CB 0.512 38.539 38.487 -0.765 0.000 1.415 35 N HN -0.224 nan 8.380 nan 0.000 0.524 36 L N 0.900 121.999 121.223 -0.206 0.000 1.990 36 L HA -0.160 4.180 4.340 0.001 0.000 0.213 36 L C 2.593 179.606 176.870 0.238 0.000 1.072 36 L CA 2.080 57.026 54.840 0.175 0.000 0.755 36 L CB -1.483 40.701 42.059 0.208 0.000 0.889 36 L HN 0.814 nan 8.230 nan 0.000 0.432 37 K N -0.041 120.449 120.400 0.151 0.000 2.074 37 K HA -0.246 4.074 4.320 0.001 0.000 0.209 37 K C 2.142 178.817 176.600 0.125 0.000 1.048 37 K CA 1.652 58.030 56.287 0.151 0.000 0.926 37 K CB -0.121 32.420 32.500 0.069 0.000 0.713 37 K HN 0.014 nan 8.250 nan 0.000 0.444 38 K N -0.399 120.045 120.400 0.074 0.000 2.057 38 K HA -0.066 4.254 4.320 0.001 0.000 0.206 38 K C 1.845 178.487 176.600 0.071 0.000 1.050 38 K CA 1.286 57.607 56.287 0.056 0.000 0.935 38 K CB -0.609 31.904 32.500 0.021 0.000 0.715 38 K HN 0.186 nan 8.250 nan 0.000 0.439 39 F N 0.194 120.122 119.950 -0.037 0.000 2.026 39 F HA -0.243 4.284 4.527 0.001 0.000 0.296 39 F C 1.592 177.321 175.800 -0.117 0.000 1.133 39 F CA 1.811 59.715 58.000 -0.160 0.000 1.188 39 F CB -0.736 38.037 39.000 -0.378 0.000 0.968 39 F HN 0.067 nan 8.300 nan 0.000 0.476 40 Y N -0.048 120.254 120.300 0.003 0.000 2.315 40 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 40 Y C 2.962 178.914 175.900 0.087 0.000 1.154 40 Y CA 1.411 59.505 58.100 -0.010 0.000 1.229 40 Y CB -1.429 37.086 38.460 0.091 0.000 0.980 40 Y HN 0.235 nan 8.280 nan 0.000 0.540 41 S N -0.120 115.675 115.700 0.158 0.000 2.515 41 S HA -0.059 4.411 4.470 0.001 0.000 0.231 41 S C 1.437 176.054 174.600 0.028 0.000 0.987 41 S CA 1.288 59.544 58.200 0.093 0.000 0.936 41 S CB -0.599 62.640 63.200 0.065 0.000 0.766 41 S HN 0.607 nan 8.310 nan 0.000 0.528 42 I N -2.920 117.638 120.570 -0.019 0.000 4.887 42 I HA 0.351 4.522 4.170 0.001 0.000 0.349 42 I C 1.500 177.536 176.117 -0.135 0.000 1.266 42 I CA -0.339 60.917 61.300 -0.073 0.000 1.376 42 I CB -0.492 37.469 38.000 -0.066 0.000 1.556 42 I HN 0.200 nan 8.210 nan 0.000 0.530 43 F N 2.554 122.212 119.950 -0.488 0.000 2.307 43 F HA 0.111 4.639 4.527 0.001 0.000 0.301 43 F C 1.852 177.501 175.800 -0.252 0.000 1.076 43 F CA 0.973 58.657 58.000 -0.527 0.000 1.383 43 F CB -0.353 37.972 39.000 -1.125 0.000 1.055 43 F HN -0.180 nan 8.300 nan 0.000 0.526 44 K N 0.718 120.604 120.400 -0.858 0.000 2.459 44 K HA -0.023 4.298 4.320 0.001 0.000 0.193 44 K C 0.700 177.094 176.600 -0.344 0.000 1.030 44 K CA 0.591 56.442 56.287 -0.726 0.000 1.026 44 K CB -0.314 31.838 32.500 -0.581 0.000 0.809 44 K HN 0.423 nan 8.250 nan 0.000 0.504 45 D N -0.125 120.129 120.400 -0.244 0.000 2.366 45 D HA -0.006 4.634 4.640 0.001 0.000 0.205 45 D C 0.188 176.419 176.300 -0.116 0.000 1.022 45 D CA -0.117 53.796 54.000 -0.145 0.000 0.868 45 D CB 0.250 40.987 40.800 -0.104 0.000 0.953 45 D HN -0.055 nan 8.370 nan 0.000 0.514 46 L N 1.869 123.017 121.223 -0.125 0.000 2.559 46 L HA 0.122 4.463 4.340 0.001 0.000 0.274 46 L C 0.180 177.012 176.870 -0.062 0.000 1.205 46 L CA 0.622 55.418 54.840 -0.074 0.000 0.907 46 L CB -0.186 41.845 42.059 -0.047 0.000 1.153 46 L HN -0.139 nan 8.230 nan 0.000 0.490 47 D N 1.235 121.609 120.400 -0.043 0.000 2.896 47 D HA 0.374 5.014 4.640 0.001 0.000 0.241 47 D C -0.408 175.879 176.300 -0.022 0.000 1.188 47 D CA 0.010 53.989 54.000 -0.035 0.000 0.879 47 D CB 1.403 42.180 40.800 -0.038 0.000 1.553 47 D HN 0.554 nan 8.370 nan 0.000 0.515 48 S N 2.179 117.871 115.700 -0.014 0.000 3.436 48 S HA -0.186 4.285 4.470 0.001 0.000 0.393 48 S C 0.112 174.709 174.600 -0.004 0.000 0.914 48 S CA -0.132 58.064 58.200 -0.007 0.000 1.317 48 S CB -1.723 61.471 63.200 -0.010 0.000 0.920 48 S HN 0.455 nan 8.310 nan 0.000 0.564 49 I N 2.503 123.073 120.570 0.001 0.000 2.342 49 I HA 0.266 4.437 4.170 0.001 0.000 0.291 49 I C 1.978 178.103 176.117 0.013 0.000 1.010 49 I CA 0.438 61.739 61.300 0.003 0.000 1.308 49 I CB 1.070 39.074 38.000 0.007 0.000 1.400 49 I HN 0.786 nan 8.210 nan 0.000 0.488 50 T N 6.095 120.661 114.554 0.020 0.000 3.043 50 T HA 0.071 4.422 4.350 0.001 0.000 0.263 50 T C 0.242 174.961 174.700 0.032 0.000 1.094 50 T CA 0.579 62.704 62.100 0.041 0.000 1.127 50 T CB 0.116 69.037 68.868 0.089 0.000 0.905 50 T HN 0.379 nan 8.240 nan 0.000 0.490 51 L N 0.376 121.605 121.223 0.009 0.000 2.611 51 L HA 0.585 4.926 4.340 0.001 0.000 0.260 51 L C -1.994 174.872 176.870 -0.006 0.000 0.924 51 L CA -0.828 54.015 54.840 0.005 0.000 0.901 51 L CB 1.948 44.014 42.059 0.012 0.000 1.369 51 L HN 0.117 nan 8.230 nan 0.000 0.415 52 I N 5.807 126.374 120.570 -0.004 0.000 2.378 52 I HA 0.517 4.687 4.170 0.001 0.000 0.291 52 I C -0.266 175.831 176.117 -0.033 0.000 0.992 52 I CA -0.335 60.952 61.300 -0.021 0.000 1.154 52 I CB 1.483 39.467 38.000 -0.027 0.000 1.315 52 I HN 0.533 nan 8.210 nan 0.000 0.448 56 I N 1.365 121.888 120.570 -0.078 0.000 2.423 56 I HA 0.082 4.252 4.170 0.001 0.000 0.254 56 I C 1.492 177.605 176.117 -0.006 0.000 1.151 56 I CA 0.876 62.141 61.300 -0.057 0.000 1.421 56 I CB -1.061 36.926 38.000 -0.021 0.000 1.079 56 I HN 0.420 nan 8.210 nan 0.000 0.431 57 A N 0.762 123.598 122.820 0.028 0.000 2.797 57 A HA 0.369 4.689 4.320 0.001 0.000 0.296 57 A C -0.315 177.341 177.584 0.121 0.000 1.580 57 A CA -0.075 51.972 52.037 0.017 0.000 1.277 57 A CB -1.430 17.589 19.000 0.031 0.000 1.101 57 A HN 0.355 nan 8.150 nan 0.000 0.562 58 F N 5.509 125.399 119.950 -0.101 0.000 2.531 58 F HA 0.385 4.913 4.527 0.001 0.000 0.333 58 F C -1.955 173.818 175.800 -0.046 0.000 1.292 58 F CA -1.988 56.004 58.000 -0.014 0.000 1.184 58 F CB 1.963 40.958 39.000 -0.007 0.000 1.426 58 F HN 0.402 nan 8.300 nan 0.000 0.559 59 P HA 0.023 nan 4.420 nan 0.000 0.235 59 P C -0.073 177.050 177.300 -0.295 0.000 1.177 59 P CA 0.778 63.438 63.100 -0.734 0.000 0.785 59 P CB 0.664 31.721 31.700 -1.071 0.000 0.885 60 V N -3.874 115.922 119.914 -0.196 0.000 2.864 60 V HA 0.435 4.555 4.120 0.001 0.000 0.314 60 V C 1.291 177.270 176.094 -0.192 0.000 1.073 60 V CA -0.841 61.364 62.300 -0.159 0.000 0.956 60 V CB 1.790 33.533 31.823 -0.133 0.000 1.023 60 V HN -0.331 nan 8.190 nan 0.000 0.435 61 E N 1.228 121.218 120.200 -0.350 0.000 2.114 61 E HA -0.245 4.106 4.350 0.001 0.000 0.199 61 E C 1.841 178.176 176.600 -0.442 0.000 1.008 61 E CA 2.297 58.363 56.400 -0.557 0.000 0.810 61 E CB -0.309 28.575 29.700 -1.361 0.000 0.739 61 E HN 0.841 nan 8.360 nan 0.000 0.456 62 K N 0.456 120.626 120.400 -0.383 0.000 2.152 62 K HA -0.210 4.111 4.320 0.001 0.000 0.206 62 K C 1.624 178.195 176.600 -0.048 0.000 1.048 62 K CA 1.310 57.537 56.287 -0.099 0.000 0.933 62 K CB 0.149 32.656 32.500 0.012 0.000 0.721 62 K HN 0.051 nan 8.250 nan 0.000 0.447 63 E N -0.454 119.713 120.200 -0.056 0.000 2.076 63 E HA -0.072 4.278 4.350 0.001 0.000 0.190 63 E C 2.094 178.691 176.600 -0.006 0.000 0.979 63 E CA 1.147 57.551 56.400 0.007 0.000 0.807 63 E CB -0.351 29.366 29.700 0.029 0.000 0.761 63 E HN 0.508 nan 8.360 nan 0.000 0.454 64 G N 1.698 110.483 108.800 -0.025 0.000 2.418 64 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 64 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 64 G C 1.562 176.352 174.900 -0.182 0.000 1.158 64 G CA 0.371 45.419 45.100 -0.086 0.000 0.771 64 G HN 0.117 nan 8.290 nan 0.000 0.545 65 L N 0.882 122.031 121.223 -0.124 0.000 2.046 65 L HA -0.017 4.324 4.340 0.001 0.000 0.208 65 L C 2.731 179.461 176.870 -0.234 0.000 1.077 65 L CA 1.572 56.337 54.840 -0.124 0.000 0.747 65 L CB -1.143 40.952 42.059 0.060 0.000 0.896 65 L HN 0.375 nan 8.230 nan 0.000 0.432 66 E N -1.295 118.832 120.200 -0.121 0.000 2.077 66 E HA -0.190 4.161 4.350 0.001 0.000 0.193 66 E C 2.253 178.744 176.600 -0.182 0.000 0.989 66 E CA 1.222 57.568 56.400 -0.089 0.000 0.800 66 E CB -0.082 29.632 29.700 0.023 0.000 0.746 66 E HN 0.258 nan 8.360 nan 0.000 0.452 67 V N 1.592 121.329 119.914 -0.294 0.000 2.295 67 V HA -0.255 3.866 4.120 0.001 0.000 0.246 67 V C 2.317 178.088 176.094 -0.538 0.000 1.049 67 V CA 1.386 63.324 62.300 -0.603 0.000 1.024 67 V CB -0.384 30.853 31.823 -0.978 0.000 0.648 67 V HN 0.322 nan 8.190 nan 0.000 0.447 68 L N -0.073 120.845 121.223 -0.509 0.000 1.990 68 L HA -0.247 4.094 4.340 0.001 0.000 0.213 68 L C 2.769 179.291 176.870 -0.581 0.000 1.072 68 L CA 2.303 56.833 54.840 -0.517 0.000 0.755 68 L CB -0.441 41.278 42.059 -0.567 0.000 0.889 68 L HN 0.511 nan 8.230 nan 0.000 0.432 69 S N -0.552 114.669 115.700 -0.798 0.000 2.359 69 S HA -0.253 4.218 4.470 0.001 0.000 0.224 69 S C 2.108 176.631 174.600 -0.129 0.000 1.035 69 S CA 1.487 59.364 58.200 -0.540 0.000 1.018 69 S CB -0.302 62.727 63.200 -0.286 0.000 0.876 69 S HN 0.563 nan 8.310 nan 0.000 0.448 70 A N 1.462 124.234 122.820 -0.080 0.000 1.917 70 A HA -0.052 4.268 4.320 0.001 0.000 0.219 70 A C 2.210 179.913 177.584 0.198 0.000 1.182 70 A CA 1.739 53.833 52.037 0.094 0.000 0.633 70 A CB -0.884 18.138 19.000 0.038 0.000 0.819 70 A HN 0.667 nan 8.150 nan 0.000 0.448 71 I N -1.216 119.413 120.570 0.099 0.000 2.179 71 I HA -0.234 3.937 4.170 0.001 0.000 0.242 71 I C 2.681 178.867 176.117 0.115 0.000 1.088 71 I CA 1.102 62.499 61.300 0.160 0.000 1.357 71 I CB -0.333 37.695 38.000 0.047 0.000 1.051 71 I HN 0.234 nan 8.210 nan 0.000 0.409 72 R N 0.790 121.324 120.500 0.056 0.000 2.148 72 R HA -0.079 4.262 4.340 0.001 0.000 0.227 72 R C 1.378 177.747 176.300 0.115 0.000 1.103 72 R CA 1.078 57.233 56.100 0.092 0.000 0.983 72 R CB -0.792 29.588 30.300 0.134 0.000 0.874 72 R HN 0.423 nan 8.270 nan 0.000 0.451 73 N N 0.369 119.146 118.700 0.129 0.000 2.336 73 N HA -0.019 4.722 4.740 0.001 0.000 0.189 73 N C 0.001 175.590 175.510 0.133 0.000 1.113 73 N CA 0.001 53.129 53.050 0.130 0.000 0.858 73 N CB 0.191 38.761 38.487 0.138 0.000 0.970 73 N HN 0.184 nan 8.380 nan 0.000 0.471 74 N N 0.235 119.028 118.700 0.155 0.000 2.419 74 N HA 0.094 4.835 4.740 0.001 0.000 0.264 74 N C 0.280 175.830 175.510 0.066 0.000 1.031 74 N CA -0.103 53.023 53.050 0.126 0.000 0.951 74 N CB 0.784 39.387 38.487 0.194 0.000 1.101 74 N HN -0.053 nan 8.380 nan 0.000 0.488 75 S N 3.678 119.397 115.700 0.031 0.000 2.369 75 S HA -0.197 4.273 4.470 0.001 0.000 0.225 75 S C 1.490 176.096 174.600 0.011 0.000 1.043 75 S CA 1.357 59.568 58.200 0.018 0.000 1.074 75 S CB -0.171 63.029 63.200 0.001 0.000 0.962 75 S HN 0.682 nan 8.310 nan 0.000 0.433 76 R N 0.908 121.402 120.500 -0.009 0.000 2.377 76 R HA -0.027 4.313 4.340 0.001 0.000 0.207 76 R C 1.336 177.641 176.300 0.007 0.000 1.075 76 R CA 1.416 57.509 56.100 -0.012 0.000 1.035 76 R CB -0.302 29.974 30.300 -0.041 0.000 0.857 76 R HN 0.650 nan 8.270 nan 0.000 0.475 77 T N -5.997 108.575 114.554 0.031 0.000 3.253 77 T HA 0.290 4.641 4.350 0.001 0.000 0.299 77 T C 1.391 176.127 174.700 0.060 0.000 0.927 77 T CA 0.156 62.286 62.100 0.050 0.000 0.926 77 T CB 0.698 69.615 68.868 0.081 0.000 1.183 77 T HN 0.056 nan 8.240 nan 0.000 0.557 78 A N 2.768 125.622 122.820 0.057 0.000 2.024 78 A HA -0.047 4.274 4.320 0.001 0.000 0.220 78 A C 2.046 179.663 177.584 0.055 0.000 1.164 78 A CA 1.413 53.488 52.037 0.063 0.000 0.643 78 A CB -0.456 18.579 19.000 0.058 0.000 0.806 78 A HN 0.581 nan 8.150 nan 0.000 0.451 79 N N -0.914 117.812 118.700 0.044 0.000 2.184 79 N HA 0.031 4.771 4.740 0.001 0.000 0.206 79 N C -0.407 175.124 175.510 0.035 0.000 1.151 79 N CA 0.187 53.261 53.050 0.039 0.000 0.878 79 N CB 0.214 38.720 38.487 0.032 0.000 1.014 79 N HN 0.239 nan 8.380 nan 0.000 0.512 80 T N 4.487 119.061 114.554 0.035 0.000 2.871 80 T HA 0.053 4.403 4.350 0.001 0.000 0.296 80 T C -2.286 172.430 174.700 0.027 0.000 0.998 80 T CA -0.489 61.628 62.100 0.030 0.000 1.162 80 T CB 0.752 69.639 68.868 0.031 0.000 0.947 80 T HN 0.154 nan 8.240 nan 0.000 0.536 81 P HA 0.207 nan 4.420 nan 0.000 0.267 81 P C -0.860 176.447 177.300 0.012 0.000 1.205 81 P CA -0.226 62.886 63.100 0.022 0.000 0.765 81 P CB 0.603 32.317 31.700 0.023 0.000 0.828 82 V N 5.862 125.781 119.914 0.008 0.000 2.495 82 V HA 0.382 4.502 4.120 0.001 0.000 0.298 82 V C 0.506 176.591 176.094 -0.016 0.000 1.031 82 V CA -0.650 61.643 62.300 -0.012 0.000 0.871 82 V CB 1.753 33.564 31.823 -0.020 0.000 0.988 82 V HN 0.432 nan 8.190 nan 0.000 0.432 83 I N 5.730 126.278 120.570 -0.037 0.000 2.382 83 I HA 0.453 4.624 4.170 0.001 0.000 0.286 83 I C -0.445 175.608 176.117 -0.107 0.000 1.002 83 I CA -0.330 60.936 61.300 -0.057 0.000 1.135 83 I CB 1.612 39.579 38.000 -0.056 0.000 1.288 83 I HN 0.425 nan 8.210 nan 0.000 0.448 84 I N 6.009 126.494 120.570 -0.141 0.000 2.342 84 I HA 0.459 4.629 4.170 0.001 0.000 0.291 84 I C 0.272 176.176 176.117 -0.355 0.000 1.010 84 I CA -0.246 60.900 61.300 -0.256 0.000 1.308 84 I CB 1.424 39.227 38.000 -0.327 0.000 1.400 84 I HN 0.581 nan 8.210 nan 0.000 0.488 85 A N 4.868 127.508 122.820 -0.300 0.000 2.340 85 A HA 0.690 5.011 4.320 0.001 0.000 0.297 85 A C -0.394 177.071 177.584 -0.198 0.000 1.195 85 A CA -0.428 51.440 52.037 -0.282 0.000 0.769 85 A CB 1.518 20.364 19.000 -0.256 0.000 1.163 85 A HN 0.629 nan 8.150 nan 0.000 0.472 86 T N 0.485 114.913 114.554 -0.209 0.000 2.896 86 T HA 0.473 4.823 4.350 0.001 0.000 0.297 86 T C 0.615 175.303 174.700 -0.021 0.000 1.108 86 T CA -0.330 61.704 62.100 -0.110 0.000 1.004 86 T CB 1.747 70.520 68.868 -0.159 0.000 1.159 86 T HN 0.473 nan 8.240 nan 0.000 0.499 87 K N 1.509 121.907 120.400 -0.004 0.000 2.314 87 K HA 0.253 4.574 4.320 0.001 0.000 0.198 87 K C 0.820 177.446 176.600 0.043 0.000 1.045 87 K CA 0.473 56.761 56.287 0.003 0.000 0.988 87 K CB -0.056 32.408 32.500 -0.060 0.000 0.783 87 K HN 0.569 nan 8.250 nan 0.000 0.484 88 S N 1.098 116.836 115.700 0.064 0.000 2.545 88 S HA 0.140 4.610 4.470 0.001 0.000 0.275 88 S C 0.064 174.768 174.600 0.173 0.000 1.299 88 S CA -0.260 58.004 58.200 0.108 0.000 1.048 88 S CB 1.044 64.309 63.200 0.107 0.000 0.938 88 S HN 0.335 nan 8.310 nan 0.000 0.496 89 D N 1.813 122.310 120.400 0.161 0.000 2.650 89 D HA 0.077 4.718 4.640 0.001 0.000 0.265 89 D C -0.117 176.267 176.300 0.139 0.000 1.339 89 D CA -0.537 53.566 54.000 0.171 0.000 0.816 89 D CB -0.960 39.915 40.800 0.124 0.000 1.091 89 D HN 0.561 nan 8.370 nan 0.000 0.483 90 N N 1.649 120.454 118.700 0.176 0.000 2.447 90 N HA 0.047 4.787 4.740 0.001 0.000 0.263 90 N C -1.598 173.979 175.510 0.110 0.000 1.226 90 N CA -0.794 52.346 53.050 0.151 0.000 0.906 90 N CB 1.312 39.963 38.487 0.273 0.000 1.060 90 N HN -0.170 nan 8.380 nan 0.000 0.468 91 P HA -0.013 nan 4.420 nan 0.000 0.215 91 P C 1.100 178.399 177.300 -0.002 0.000 1.157 91 P CA 1.039 64.134 63.100 -0.009 0.000 0.863 91 P CB -0.006 31.671 31.700 -0.039 0.000 0.787 92 G N -1.539 107.234 108.800 -0.045 0.000 2.422 92 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 92 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 92 G C 1.195 176.113 174.900 0.029 0.000 1.146 92 G CA 0.567 45.635 45.100 -0.054 0.000 0.769 92 G HN 0.186 nan 8.290 nan 0.000 0.547 93 Y N 0.453 120.801 120.300 0.080 0.000 2.263 93 Y HA 0.026 4.576 4.550 0.001 0.000 0.292 93 Y C 2.815 178.780 175.900 0.108 0.000 1.130 93 Y CA 0.980 59.141 58.100 0.102 0.000 1.179 93 Y CB -0.362 38.164 38.460 0.110 0.000 0.998 93 Y HN 0.163 nan 8.280 nan 0.000 0.532 94 R N -0.607 120.010 120.500 0.195 0.000 2.066 94 R HA -0.225 4.116 4.340 0.001 0.000 0.232 94 R C 2.153 178.413 176.300 -0.066 0.000 1.131 94 R CA 1.955 57.992 56.100 -0.105 0.000 0.955 94 R CB -0.649 29.366 30.300 -0.474 0.000 0.851 94 R HN 0.390 nan 8.270 nan 0.000 0.432 95 H N 0.216 119.233 119.070 -0.090 0.000 2.352 95 H HA -0.036 4.520 4.556 0.001 0.000 0.299 95 H C 1.736 177.058 175.328 -0.010 0.000 1.097 95 H CA 2.275 58.283 56.048 -0.067 0.000 1.311 95 H CB -0.241 29.482 29.762 -0.064 0.000 1.377 95 H HN 0.402 nan 8.280 nan 0.000 0.504 96 A N 0.680 123.499 122.820 -0.002 0.000 1.933 96 A HA -0.019 4.301 4.320 0.001 0.000 0.218 96 A C 2.611 180.237 177.584 0.069 0.000 1.175 96 A CA 1.557 53.588 52.037 -0.010 0.000 0.628 96 A CB -1.245 17.853 19.000 0.164 0.000 0.814 96 A HN 0.627 nan 8.150 nan 0.000 0.444 97 A N -0.537 122.390 122.820 0.178 0.000 1.933 97 A HA 0.014 4.334 4.320 0.001 0.000 0.218 97 A C 1.806 179.521 177.584 0.219 0.000 1.175 97 A CA 1.483 53.696 52.037 0.293 0.000 0.628 97 A CB -0.409 18.786 19.000 0.325 0.000 0.814 97 A HN 0.372 nan 8.150 nan 0.000 0.444 98 L N -0.140 121.112 121.223 0.050 0.000 2.362 98 L HA -0.070 4.270 4.340 0.001 0.000 0.219 98 L C 2.048 178.875 176.870 -0.072 0.000 1.134 98 L CA 1.541 56.381 54.840 -0.000 0.000 0.807 98 L CB -1.168 40.855 42.059 -0.059 0.000 0.927 98 L HN 0.418 nan 8.230 nan 0.000 0.447 99 K N -1.039 119.243 120.400 -0.196 0.000 2.148 99 K HA -0.081 4.240 4.320 0.001 0.000 0.204 99 K C 0.413 176.814 176.600 -0.332 0.000 1.050 99 K CA 0.619 56.708 56.287 -0.329 0.000 0.942 99 K CB -0.074 32.133 32.500 -0.487 0.000 0.724 99 K HN 0.049 nan 8.250 nan 0.000 0.446 100 F N 1.656 121.594 119.950 -0.020 0.000 2.382 100 F HA 0.169 4.697 4.527 0.001 0.000 0.331 100 F C 0.347 176.146 175.800 -0.001 0.000 1.121 100 F CA -0.718 57.280 58.000 -0.003 0.000 1.183 100 F CB 0.562 39.563 39.000 0.003 0.000 1.207 100 F HN -0.365 nan 8.300 nan 0.000 0.555 101 K N 1.758 122.258 120.400 0.167 0.000 2.227 101 K HA 0.589 4.909 4.320 0.001 0.000 0.280 101 K C -0.938 175.722 176.600 0.100 0.000 1.041 101 K CA -0.619 55.726 56.287 0.097 0.000 0.905 101 K CB 1.304 33.842 32.500 0.063 0.000 1.068 101 K HN 0.470 nan 8.250 nan 0.000 0.470 102 V N -0.912 119.054 119.914 0.087 0.000 2.962 102 V HA 0.352 4.473 4.120 0.001 0.000 0.313 102 V C 0.379 176.507 176.094 0.058 0.000 1.099 102 V CA -0.718 61.626 62.300 0.073 0.000 0.971 102 V CB 2.175 34.054 31.823 0.093 0.000 1.028 102 V HN 0.692 nan 8.190 nan 0.000 0.430 103 S N 1.273 116.997 115.700 0.039 0.000 2.489 103 S HA 0.146 4.616 4.470 0.001 0.000 0.228 103 S C 0.240 174.858 174.600 0.031 0.000 0.995 103 S CA 1.117 59.335 58.200 0.029 0.000 0.934 103 S CB -0.365 62.845 63.200 0.017 0.000 0.771 103 S HN 0.995 nan 8.310 nan 0.000 0.522 104 D N -1.670 118.755 120.400 0.041 0.000 2.742 104 D HA 0.308 4.949 4.640 0.001 0.000 0.262 104 D C -2.126 174.230 176.300 0.093 0.000 1.240 104 D CA -0.571 53.460 54.000 0.051 0.000 0.752 104 D CB 0.964 41.763 40.800 -0.001 0.000 1.290 104 D HN 0.027 nan 8.370 nan 0.000 0.420 105 Y N 1.622 121.907 120.300 -0.025 0.000 2.322 105 Y HA 0.579 5.129 4.550 0.001 0.000 0.324 105 Y C -1.058 174.822 175.900 -0.034 0.000 1.027 105 Y CA -0.551 57.537 58.100 -0.020 0.000 1.179 105 Y CB 0.805 39.270 38.460 0.008 0.000 1.136 105 Y HN 0.297 nan 8.280 nan 0.000 0.449 106 I N 6.571 127.047 120.570 -0.157 0.000 2.433 106 I HA 0.325 4.495 4.170 0.001 0.000 0.292 106 I C -1.130 174.928 176.117 -0.099 0.000 1.001 106 I CA -1.044 60.188 61.300 -0.114 0.000 1.119 106 I CB 1.632 39.459 38.000 -0.288 0.000 1.289 106 I HN 0.384 nan 8.210 nan 0.000 0.438 107 L N 6.159 127.415 121.223 0.055 0.000 2.334 107 L HA 0.410 4.750 4.340 0.001 0.000 0.277 107 L C 0.003 176.971 176.870 0.162 0.000 1.075 107 L CA -0.156 54.744 54.840 0.101 0.000 0.804 107 L CB 0.884 43.026 42.059 0.138 0.000 1.174 107 L HN 0.440 nan 8.230 nan 0.000 0.438 108 K N 3.264 123.749 120.400 0.141 0.000 2.159 108 K HA 0.519 4.839 4.320 0.001 0.000 0.266 108 K C -2.342 174.294 176.600 0.061 0.000 0.975 108 K CA -1.610 54.769 56.287 0.154 0.000 0.865 108 K CB 1.093 33.655 32.500 0.104 0.000 1.087 108 K HN 0.306 nan 8.250 nan 0.000 0.446 109 P HA 0.101 nan 4.420 nan 0.000 0.276 109 P C -1.522 175.803 177.300 0.043 0.000 1.244 109 P CA -0.312 62.767 63.100 -0.034 0.000 0.801 109 P CB 0.322 31.968 31.700 -0.089 0.000 1.006 110 Y N -0.946 119.351 120.300 -0.005 0.000 2.457 110 Y HA 0.643 5.193 4.550 0.001 0.000 0.343 110 Y C -2.732 173.166 175.900 -0.003 0.000 0.994 110 Y CA -3.398 54.701 58.100 -0.002 0.000 1.031 110 Y CB 0.137 38.595 38.460 -0.004 0.000 1.246 110 Y HN 0.221 nan 8.280 nan 0.000 0.449 111 P HA -0.016 nan 4.420 nan 0.000 0.265 111 P C 0.796 178.157 177.300 0.102 0.000 1.193 111 P CA 0.163 63.281 63.100 0.031 0.000 0.765 111 P CB 1.226 32.955 31.700 0.049 0.000 0.823 112 T N -0.331 114.229 114.554 0.009 0.000 3.440 112 T HA -0.073 4.278 4.350 0.001 0.000 0.260 112 T C 0.922 175.678 174.700 0.092 0.000 1.188 112 T CA 0.603 62.744 62.100 0.068 0.000 1.020 112 T CB -0.545 68.328 68.868 0.009 0.000 0.963 112 T HN 0.380 nan 8.240 nan 0.000 0.556 113 K N 0.043 120.500 120.400 0.094 0.000 2.350 113 K HA 0.279 4.599 4.320 0.001 0.000 0.196 113 K C 2.239 178.875 176.600 0.059 0.000 1.084 113 K CA -0.304 56.017 56.287 0.056 0.000 0.967 113 K CB -0.309 32.212 32.500 0.037 0.000 0.950 113 K HN 0.119 nan 8.250 nan 0.000 0.512 114 R N 1.885 122.449 120.500 0.107 0.000 2.083 114 R HA 0.024 4.365 4.340 0.001 0.000 0.237 114 R C 2.144 178.435 176.300 -0.016 0.000 1.137 114 R CA 1.068 57.207 56.100 0.066 0.000 0.951 114 R CB -0.713 29.660 30.300 0.121 0.000 0.851 114 R HN 0.249 nan 8.270 nan 0.000 0.434 115 L N 0.438 121.649 121.223 -0.019 0.000 2.072 115 L HA -0.125 4.215 4.340 0.001 0.000 0.205 115 L C 2.323 179.127 176.870 -0.110 0.000 1.079 115 L CA 1.290 56.049 54.840 -0.136 0.000 0.752 115 L CB -0.297 41.691 42.059 -0.118 0.000 0.906 115 L HN 0.292 nan 8.230 nan 0.000 0.436 116 E N -0.036 120.121 120.200 -0.071 0.000 2.033 116 E HA -0.268 4.082 4.350 0.001 0.000 0.199 116 E C 1.874 178.412 176.600 -0.102 0.000 1.011 116 E CA 1.632 57.962 56.400 -0.116 0.000 0.815 116 E CB 0.068 29.730 29.700 -0.064 0.000 0.755 116 E HN 0.521 nan 8.360 nan 0.000 0.451 117 N N 0.195 118.860 118.700 -0.058 0.000 2.043 117 N HA -0.180 4.560 4.740 0.001 0.000 0.193 117 N C 1.981 177.460 175.510 -0.052 0.000 1.037 117 N CA 1.288 54.312 53.050 -0.043 0.000 0.851 117 N CB -0.727 37.747 38.487 -0.022 0.000 1.027 117 N HN 0.035 nan 8.380 nan 0.000 0.422 118 S N 0.799 116.463 115.700 -0.060 0.000 2.369 118 S HA -0.151 4.320 4.470 0.001 0.000 0.225 118 S C 2.192 176.754 174.600 -0.064 0.000 1.043 118 S CA 1.738 59.903 58.200 -0.060 0.000 1.074 118 S CB -0.471 62.679 63.200 -0.083 0.000 0.962 118 S HN 0.130 nan 8.310 nan 0.000 0.433 119 V N 2.592 122.445 119.914 -0.102 0.000 2.255 119 V HA -0.207 3.914 4.120 0.001 0.000 0.247 119 V C 2.744 178.794 176.094 -0.074 0.000 1.051 119 V CA 2.284 64.517 62.300 -0.113 0.000 1.018 119 V CB -0.834 30.827 31.823 -0.270 0.000 0.641 119 V HN 0.462 nan 8.190 nan 0.000 0.445 120 R N 0.150 120.603 120.500 -0.078 0.000 2.105 120 R HA -0.149 4.192 4.340 0.001 0.000 0.239 120 R C 2.498 178.790 176.300 -0.013 0.000 1.135 120 R CA 1.845 57.924 56.100 -0.036 0.000 0.967 120 R CB -0.554 29.725 30.300 -0.035 0.000 0.861 120 R HN 0.596 nan 8.270 nan 0.000 0.442 121 S N 0.649 116.338 115.700 -0.018 0.000 2.343 121 S HA -0.097 4.373 4.470 0.001 0.000 0.212 121 S C 2.190 176.790 174.600 0.001 0.000 1.033 121 S CA 1.232 59.428 58.200 -0.006 0.000 1.004 121 S CB -0.592 62.603 63.200 -0.008 0.000 0.977 121 S HN 0.037 nan 8.310 nan 0.000 0.427 122 V N 2.220 122.132 119.914 -0.003 0.000 2.357 122 V HA -0.214 3.906 4.120 0.001 0.000 0.257 122 V C 1.932 178.036 176.094 0.016 0.000 1.082 122 V CA 1.729 64.032 62.300 0.005 0.000 1.078 122 V CB -0.806 31.017 31.823 0.000 0.000 0.663 122 V HN 0.417 nan 8.190 nan 0.000 0.455 123 L N -1.481 119.753 121.223 0.018 0.000 2.616 123 L HA 0.207 4.547 4.340 0.001 0.000 0.229 123 L C 0.298 177.194 176.870 0.043 0.000 1.110 123 L CA -0.051 54.813 54.840 0.040 0.000 0.884 123 L CB 0.123 42.219 42.059 0.062 0.000 1.115 123 L HN 0.282 nan 8.230 nan 0.000 0.481 124 K N 0.121 120.538 120.400 0.029 0.000 5.169 124 K HA -0.099 4.222 4.320 0.001 0.000 0.628 124 K C -0.762 175.858 176.600 0.032 0.000 2.572 124 K CA 0.527 56.830 56.287 0.026 0.000 1.957 124 K CB -0.414 32.102 32.500 0.027 0.000 2.585 124 K HN 0.127 nan 8.250 nan 0.000 0.224 125 I N 0.000 120.585 120.570 0.026 0.000 2.984 125 I HA 0.000 4.170 4.170 0.001 0.000 0.288 125 I CA 0.000 61.318 61.300 0.030 0.000 1.566 125 I CB 0.000 38.018 38.000 0.030 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494