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 1c74_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.295 177.584 -0.482 0.000 1.274 1 A CA 0.000 51.683 52.037 -0.591 0.000 0.836 1 A CB 0.000 18.264 19.000 -1.227 0.000 0.831 2 L N 0.061 120.919 121.223 -0.608 0.000 2.079 2 L HA -0.128 4.212 4.340 0.000 0.000 0.210 2 L C 2.145 178.925 176.870 -0.150 0.000 1.081 2 L CA 2.389 57.092 54.840 -0.228 0.000 0.752 2 L CB -0.264 41.687 42.059 -0.180 0.000 0.896 2 L HN 0.816 nan 8.230 nan 0.000 0.433 3 W N -1.248 120.127 121.300 0.125 0.000 2.436 3 W HA -0.084 4.576 4.660 0.000 0.000 0.284 3 W C 2.336 178.923 176.519 0.112 0.000 1.225 3 W CA 0.414 57.816 57.345 0.095 0.000 1.271 3 W CB -1.174 28.324 29.460 0.063 0.000 1.114 3 W HN 0.247 nan 8.180 nan 0.000 0.559 4 Q N -0.342 119.517 119.800 0.098 0.000 2.137 4 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 4 Q C 2.158 178.211 176.000 0.088 0.000 0.960 4 Q CA 1.168 57.022 55.803 0.086 0.000 0.847 4 Q CB -0.859 27.675 28.738 -0.338 0.000 0.915 4 Q HN 0.043 nan 8.270 nan 0.000 0.448 5 F N 1.486 121.405 119.950 -0.052 0.000 2.134 5 F HA -0.170 4.357 4.527 0.000 0.000 0.299 5 F C 1.852 177.641 175.800 -0.017 0.000 1.097 5 F CA 1.503 59.484 58.000 -0.032 0.000 1.264 5 F CB -0.718 38.306 39.000 0.040 0.000 1.001 5 F HN 0.126 nan 8.300 nan 0.000 0.479 6 N N 0.112 118.847 118.700 0.059 0.000 2.104 6 N HA -0.125 4.615 4.740 0.000 0.000 0.190 6 N C 2.125 177.660 175.510 0.042 0.000 1.024 6 N CA 1.947 54.991 53.050 -0.010 0.000 0.853 6 N CB -0.864 37.684 38.487 0.101 0.000 1.008 6 N HN 0.315 nan 8.380 nan 0.000 0.424 7 G N -0.041 108.843 108.800 0.141 0.000 2.408 7 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 7 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 7 G C 1.522 176.529 174.900 0.179 0.000 1.150 7 G CA 0.612 45.839 45.100 0.211 0.000 0.776 7 G HN 0.289 nan 8.290 nan 0.000 0.542 8 M N -0.079 119.552 119.600 0.052 0.000 2.117 8 M HA 0.028 4.508 4.480 0.000 0.000 0.262 8 M C 2.534 178.830 176.300 -0.007 0.000 1.065 8 M CA 1.215 56.509 55.300 -0.010 0.000 1.114 8 M CB -0.328 32.206 32.600 -0.109 0.000 1.361 8 M HN 0.218 nan 8.290 nan 0.000 0.408 9 I N -0.005 120.521 120.570 -0.072 0.000 2.252 9 I HA -0.279 3.891 4.170 0.000 0.000 0.245 9 I C 2.131 178.248 176.117 0.001 0.000 1.102 9 I CA 1.359 62.597 61.300 -0.102 0.000 1.385 9 I CB -0.379 37.489 38.000 -0.220 0.000 1.064 9 I HN 0.210 nan 8.210 nan 0.000 0.414 10 K N -0.092 120.328 120.400 0.034 0.000 2.280 10 K HA -0.179 4.142 4.320 0.000 0.000 0.202 10 K C 2.236 178.875 176.600 0.065 0.000 1.047 10 K CA 1.139 57.463 56.287 0.061 0.000 0.942 10 K CB -0.412 32.131 32.500 0.070 0.000 0.739 10 K HN 0.434 nan 8.250 nan 0.000 0.457 11 c N 1.405 120.052 118.600 0.078 0.000 2.440 11 c HA -0.052 4.518 4.570 0.000 0.000 0.278 11 c C 2.080 176.204 174.090 0.057 0.000 1.295 11 c CA 0.921 57.302 56.329 0.086 0.000 1.738 11 c CB -0.314 42.274 42.510 0.131 0.000 1.987 11 c HN 0.309 nan 8.230 nan 0.000 0.492 12 K N 0.406 120.830 120.400 0.040 0.000 2.262 12 K HA 0.293 4.613 4.320 0.000 0.000 0.200 12 K C 0.554 177.179 176.600 0.042 0.000 1.049 12 K CA 0.860 57.166 56.287 0.030 0.000 0.979 12 K CB 0.031 32.535 32.500 0.007 0.000 0.773 12 K HN 0.527 nan 8.250 nan 0.000 0.474 13 I N 2.203 122.805 120.570 0.053 0.000 2.750 13 I HA 0.154 4.324 4.170 0.000 0.000 0.279 13 I C -2.101 174.050 176.117 0.058 0.000 1.206 13 I CA -1.749 59.592 61.300 0.068 0.000 1.101 13 I CB 1.712 39.786 38.000 0.123 0.000 1.431 13 I HN -0.226 nan 8.210 nan 0.000 0.551 14 P HA -0.150 nan 4.420 nan 0.000 0.221 14 P C 1.374 178.690 177.300 0.025 0.000 1.145 14 P CA 1.134 64.255 63.100 0.036 0.000 0.795 14 P CB 0.160 31.878 31.700 0.029 0.000 0.775 15 S N -3.173 112.537 115.700 0.016 0.000 2.593 15 S HA 0.138 4.608 4.470 0.000 0.000 0.217 15 S C 0.949 175.540 174.600 -0.015 0.000 0.966 15 S CA -0.291 57.906 58.200 -0.004 0.000 0.914 15 S CB -0.521 62.668 63.200 -0.017 0.000 0.776 15 S HN 0.005 nan 8.310 nan 0.000 0.523 16 S N 1.189 116.895 115.700 0.011 0.000 2.608 16 S HA 0.424 4.894 4.470 0.000 0.000 0.291 16 S C -0.766 173.851 174.600 0.029 0.000 1.146 16 S CA -0.573 57.632 58.200 0.008 0.000 1.043 16 S CB 0.921 64.181 63.200 0.099 0.000 1.037 16 S HN 0.244 nan 8.310 nan 0.000 0.520 17 E N 3.432 123.636 120.200 0.007 0.000 2.400 17 E HA 0.251 4.601 4.350 0.000 0.000 0.232 17 E C -1.893 174.740 176.600 0.054 0.000 0.988 17 E CA -2.159 54.256 56.400 0.025 0.000 0.823 17 E CB 1.240 30.941 29.700 0.002 0.000 1.246 17 E HN 0.442 nan 8.360 nan 0.000 0.441 18 P HA -0.151 nan 4.420 nan 0.000 0.217 18 P C 1.330 178.731 177.300 0.167 0.000 1.148 18 P CA 0.919 64.172 63.100 0.256 0.000 0.828 18 P CB 0.318 32.094 31.700 0.127 0.000 0.783 19 L N -2.282 118.992 121.223 0.085 0.000 2.465 19 L HA -0.092 4.248 4.340 0.000 0.000 0.224 19 L C 1.947 178.855 176.870 0.063 0.000 1.145 19 L CA 0.616 55.501 54.840 0.075 0.000 0.834 19 L CB -0.489 41.615 42.059 0.076 0.000 0.944 19 L HN -0.016 nan 8.230 nan 0.000 0.451 20 L N -1.310 119.937 121.223 0.040 0.000 2.362 20 L HA 0.044 4.384 4.340 0.000 0.000 0.204 20 L C 2.005 178.861 176.870 -0.023 0.000 1.060 20 L CA 1.264 56.111 54.840 0.011 0.000 0.827 20 L CB -0.717 41.338 42.059 -0.006 0.000 1.027 20 L HN 0.072 nan 8.230 nan 0.000 0.474 21 D N -0.571 119.766 120.400 -0.104 0.000 2.149 21 D HA -0.095 4.545 4.640 0.000 0.000 0.201 21 D C 1.698 177.778 176.300 -0.367 0.000 0.972 21 D CA 1.437 55.246 54.000 -0.318 0.000 0.835 21 D CB 0.123 40.529 40.800 -0.658 0.000 0.966 21 D HN 0.272 nan 8.370 nan 0.000 0.476 22 F N -0.199 119.745 119.950 -0.009 0.000 2.678 22 F HA 0.185 4.712 4.527 0.000 0.000 0.305 22 F C 0.807 176.596 175.800 -0.018 0.000 1.090 22 F CA -0.728 57.215 58.000 -0.096 0.000 1.272 22 F CB -0.026 38.796 39.000 -0.297 0.000 1.060 22 F HN -0.270 nan 8.300 nan 0.000 0.576 23 N N 0.894 119.690 118.700 0.159 0.000 2.530 23 N HA 0.109 4.849 4.740 0.000 0.000 0.277 23 N C -0.095 175.495 175.510 0.134 0.000 1.168 23 N CA 0.171 53.303 53.050 0.137 0.000 0.979 23 N CB 0.201 38.747 38.487 0.098 0.000 1.141 23 N HN -0.013 nan 8.380 nan 0.000 0.459 24 N N 1.173 119.949 118.700 0.125 0.000 2.696 24 N HA -0.284 4.456 4.740 0.000 0.000 0.256 24 N C -1.793 173.797 175.510 0.134 0.000 1.031 24 N CA 0.673 53.783 53.050 0.099 0.000 0.730 24 N CB -1.428 37.094 38.487 0.059 0.000 0.894 24 N HN 0.546 nan 8.380 nan 0.000 0.544 25 Y N -0.076 120.229 120.300 0.008 0.000 2.391 25 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 25 Y C 0.958 176.844 175.900 -0.023 0.000 0.965 25 Y CA 0.712 58.796 58.100 -0.026 0.000 1.067 25 Y CB 1.073 39.499 38.460 -0.056 0.000 1.199 25 Y HN 0.479 nan 8.280 nan 0.000 0.450 26 G N 2.716 111.347 108.800 -0.281 0.000 2.601 26 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 26 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 26 G C 0.619 175.470 174.900 -0.081 0.000 1.289 26 G CA -0.042 44.942 45.100 -0.193 0.000 0.920 26 G HN 0.952 nan 8.290 nan 0.000 0.571 27 c N -1.123 117.439 118.600 -0.063 0.000 2.673 27 c HA 0.400 4.970 4.570 0.000 0.000 0.264 27 c C 1.923 175.809 174.090 -0.341 0.000 1.304 27 c CA 1.329 57.541 56.329 -0.195 0.000 1.727 27 c CB -1.178 41.182 42.510 -0.250 0.000 1.932 27 c HN 0.497 nan 8.230 nan 0.000 0.563 28 Y N -1.671 118.663 120.300 0.056 0.000 2.512 28 Y HA 0.232 4.782 4.550 -0.000 0.000 0.268 28 Y C 1.466 177.445 175.900 0.131 0.000 1.102 28 Y CA -0.214 57.940 58.100 0.090 0.000 1.261 28 Y CB -0.129 38.385 38.460 0.090 0.000 1.250 28 Y HN 0.063 nan 8.280 nan 0.000 0.506 29 c N 2.568 121.337 118.600 0.281 0.000 2.311 29 c HA 0.682 5.252 4.570 0.000 0.000 0.357 29 c C 1.029 175.238 174.090 0.198 0.000 1.086 29 c CA 0.240 56.717 56.329 0.247 0.000 1.486 29 c CB -1.687 40.959 42.510 0.227 0.000 1.974 29 c HN 0.684 nan 8.230 nan 0.000 0.508 30 G N 2.754 111.671 108.800 0.196 0.000 2.369 30 G HA2 0.183 4.143 3.960 0.000 0.000 0.295 30 G HA3 0.183 4.143 3.960 0.000 0.000 0.295 30 G C -1.335 173.649 174.900 0.140 0.000 1.298 30 G CA -1.008 44.176 45.100 0.140 0.000 0.940 30 G HN 0.287 nan 8.290 nan 0.000 0.536 31 L N 1.681 122.956 121.223 0.086 0.000 2.490 31 L HA 0.460 4.801 4.340 0.000 0.000 0.274 31 L C 1.676 178.607 176.870 0.101 0.000 1.201 31 L CA 2.394 57.293 54.840 0.097 0.000 0.869 31 L CB -0.136 41.943 42.059 0.033 0.000 1.123 31 L HN 2.421 nan 8.230 nan 0.000 0.484 32 G N 3.098 111.983 108.800 0.142 0.000 2.642 32 G HA2 0.199 4.159 3.960 0.000 0.000 0.231 32 G HA3 0.199 4.159 3.960 0.000 0.000 0.231 32 G C -0.049 174.879 174.900 0.048 0.000 1.338 32 G CA -0.142 45.012 45.100 0.090 0.000 0.883 32 G HN 1.597 nan 8.290 nan 0.000 0.570 33 G N -2.389 106.367 108.800 -0.073 0.000 2.277 33 G HA2 0.679 4.639 3.960 0.000 0.000 0.272 33 G HA3 0.679 4.639 3.960 0.000 0.000 0.272 33 G C -0.511 174.119 174.900 -0.450 0.000 1.692 33 G CA 0.858 45.741 45.100 -0.362 0.000 0.926 33 G HN 2.766 nan 8.290 nan 0.000 0.720 34 S N 0.040 115.337 115.700 -0.672 0.000 2.615 34 S HA 1.063 5.533 4.470 0.000 0.000 0.269 34 S C 0.517 174.938 174.600 -0.299 0.000 1.161 34 S CA 0.232 58.236 58.200 -0.326 0.000 0.817 34 S CB 1.420 64.539 63.200 -0.135 0.000 1.131 34 S HN 2.995 nan 8.310 nan 0.000 0.467 35 G N 0.319 109.099 108.800 -0.032 0.000 2.660 35 G HA2 0.074 4.034 3.960 0.000 0.000 0.215 35 G HA3 0.074 4.034 3.960 0.000 0.000 0.215 35 G C -0.546 174.457 174.900 0.172 0.000 1.345 35 G CA -0.356 44.761 45.100 0.027 0.000 0.877 35 G HN 1.405 nan 8.290 nan 0.000 0.549 36 T N 3.364 117.993 114.554 0.126 0.000 2.767 36 T HA 0.592 4.942 4.350 0.000 0.000 0.288 36 T C -2.163 172.641 174.700 0.173 0.000 0.963 36 T CA -0.468 61.718 62.100 0.142 0.000 1.019 36 T CB 1.590 70.496 68.868 0.064 0.000 0.923 36 T HN 0.512 nan 8.240 nan 0.000 0.468 37 P HA -0.009 nan 4.420 nan 0.000 0.265 37 P C 1.189 178.511 177.300 0.037 0.000 1.187 37 P CA -0.182 63.020 63.100 0.171 0.000 0.766 37 P CB 0.452 32.175 31.700 0.039 0.000 0.820 38 V N -0.520 119.359 119.914 -0.059 0.000 2.719 38 V HA 0.036 4.156 4.120 0.000 0.000 0.252 38 V C 0.469 176.489 176.094 -0.123 0.000 1.065 38 V CA 1.530 63.700 62.300 -0.217 0.000 1.086 38 V CB -0.975 30.446 31.823 -0.670 0.000 0.700 38 V HN 0.609 nan 8.190 nan 0.000 0.467 39 D N -2.603 117.781 120.400 -0.027 0.000 2.768 39 D HA 0.192 4.832 4.640 0.000 0.000 0.327 39 D C 0.116 176.466 176.300 0.083 0.000 1.302 39 D CA -0.207 53.840 54.000 0.079 0.000 0.897 39 D CB 0.188 41.108 40.800 0.199 0.000 1.420 39 D HN -0.119 nan 8.370 nan 0.000 0.494 40 D N -0.543 119.910 120.400 0.087 0.000 2.178 40 D HA -0.075 4.565 4.640 0.000 0.000 0.201 40 D C 1.845 178.190 176.300 0.076 0.000 0.980 40 D CA 0.701 54.742 54.000 0.069 0.000 0.842 40 D CB 0.067 40.905 40.800 0.063 0.000 0.948 40 D HN 0.238 nan 8.370 nan 0.000 0.472 41 L N 1.269 122.541 121.223 0.081 0.000 2.056 41 L HA -0.133 4.207 4.340 0.000 0.000 0.207 41 L C 1.627 178.525 176.870 0.047 0.000 1.078 41 L CA 1.797 56.640 54.840 0.006 0.000 0.749 41 L CB -0.635 41.318 42.059 -0.178 0.000 0.901 41 L HN -0.198 nan 8.230 nan 0.000 0.433 42 D N -0.622 119.870 120.400 0.154 0.000 2.178 42 D HA -0.224 4.416 4.640 0.000 0.000 0.201 42 D C 2.386 178.747 176.300 0.101 0.000 0.980 42 D CA 0.980 55.098 54.000 0.196 0.000 0.842 42 D CB 0.019 40.931 40.800 0.187 0.000 0.948 42 D HN 0.304 nan 8.370 nan 0.000 0.472 43 R N -0.720 119.805 120.500 0.042 0.000 2.115 43 R HA -0.043 4.297 4.340 0.000 0.000 0.226 43 R C 2.250 178.545 176.300 -0.007 0.000 1.100 43 R CA 1.109 57.187 56.100 -0.036 0.000 0.980 43 R CB -0.355 29.935 30.300 -0.018 0.000 0.875 43 R HN 0.223 nan 8.270 nan 0.000 0.445 44 c N -0.494 118.155 118.600 0.081 0.000 2.429 44 c HA -0.130 4.440 4.570 0.000 0.000 0.277 44 c C 2.786 176.997 174.090 0.202 0.000 1.262 44 c CA 0.471 56.893 56.329 0.155 0.000 1.733 44 c CB -0.883 41.829 42.510 0.337 0.000 2.010 44 c HN 0.675 nan 8.230 nan 0.000 0.483 45 c N -0.308 118.433 118.600 0.234 0.000 2.440 45 c HA -0.124 4.446 4.570 0.000 0.000 0.278 45 c C 2.756 176.933 174.090 0.144 0.000 1.295 45 c CA 1.023 57.514 56.329 0.271 0.000 1.738 45 c CB -1.526 41.163 42.510 0.299 0.000 1.987 45 c HN 0.693 nan 8.230 nan 0.000 0.492 46 Q N 0.807 120.542 119.800 -0.107 0.000 2.050 46 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 46 Q C 2.056 177.949 176.000 -0.179 0.000 0.980 46 Q CA 2.274 57.801 55.803 -0.459 0.000 0.840 46 Q CB -0.247 27.947 28.738 -0.907 0.000 0.898 46 Q HN 0.610 nan 8.270 nan 0.000 0.424 47 T N 0.460 114.950 114.554 -0.107 0.000 2.720 47 T HA -0.218 4.132 4.350 0.000 0.000 0.268 47 T C 1.587 176.263 174.700 -0.040 0.000 1.037 47 T CA 1.472 63.534 62.100 -0.062 0.000 1.144 47 T CB -0.514 68.328 68.868 -0.042 0.000 0.864 47 T HN 0.464 nan 8.240 nan 0.000 0.444 48 H N 1.023 120.021 119.070 -0.121 0.000 2.353 48 H HA -0.112 4.444 4.556 0.000 0.000 0.300 48 H C 1.746 176.926 175.328 -0.246 0.000 1.090 48 H CA 1.659 57.575 56.048 -0.220 0.000 1.327 48 H CB -0.040 29.590 29.762 -0.220 0.000 1.383 48 H HN 0.242 nan 8.280 nan 0.000 0.508 49 D N 0.289 120.618 120.400 -0.118 0.000 2.117 49 D HA -0.134 4.506 4.640 0.000 0.000 0.197 49 D C 1.987 178.263 176.300 -0.039 0.000 0.987 49 D CA 0.689 54.645 54.000 -0.073 0.000 0.829 49 D CB -0.356 40.525 40.800 0.135 0.000 0.961 49 D HN 0.378 nan 8.370 nan 0.000 0.460 50 N N 0.014 118.695 118.700 -0.031 0.000 2.166 50 N HA -0.129 4.611 4.740 0.000 0.000 0.186 50 N C 1.920 177.442 175.510 0.020 0.000 1.019 50 N CA 0.457 53.506 53.050 -0.002 0.000 0.856 50 N CB -0.765 37.712 38.487 -0.016 0.000 0.993 50 N HN 0.227 nan 8.380 nan 0.000 0.426 51 c N 0.430 119.018 118.600 -0.019 0.000 2.429 51 c HA -0.112 4.458 4.570 0.000 0.000 0.277 51 c C 2.446 176.663 174.090 0.211 0.000 1.262 51 c CA 0.349 56.716 56.329 0.063 0.000 1.733 51 c CB -1.356 41.099 42.510 -0.092 0.000 2.010 51 c HN 0.363 nan 8.230 nan 0.000 0.483 52 Y N 0.612 120.803 120.300 -0.182 0.000 2.224 52 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 52 Y C 2.507 178.334 175.900 -0.122 0.000 1.146 52 Y CA 1.429 59.412 58.100 -0.195 0.000 1.182 52 Y CB -0.904 37.367 38.460 -0.314 0.000 0.983 52 Y HN 0.355 nan 8.280 nan 0.000 0.524 53 M N -0.986 118.663 119.600 0.082 0.000 2.175 53 M HA -0.226 4.254 4.480 0.000 0.000 0.264 53 M C 2.220 178.503 176.300 -0.028 0.000 1.063 53 M CA 1.695 57.006 55.300 0.017 0.000 1.119 53 M CB -0.261 32.356 32.600 0.028 0.000 1.377 53 M HN 0.087 nan 8.290 nan 0.000 0.415 54 Q N 0.654 120.454 119.800 0.001 0.000 2.079 54 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 54 Q C 1.938 177.756 176.000 -0.303 0.000 0.974 54 Q CA 2.220 57.981 55.803 -0.071 0.000 0.840 54 Q CB -0.363 28.422 28.738 0.079 0.000 0.898 54 Q HN 0.471 nan 8.270 nan 0.000 0.430 55 A N 0.116 122.766 122.820 -0.283 0.000 1.902 55 A HA -0.192 4.128 4.320 0.000 0.000 0.217 55 A C 2.178 179.555 177.584 -0.345 0.000 1.181 55 A CA 1.690 53.417 52.037 -0.517 0.000 0.623 55 A CB -0.654 18.263 19.000 -0.138 0.000 0.818 55 A HN 0.538 nan 8.150 nan 0.000 0.443 56 M N -0.853 118.615 119.600 -0.220 0.000 2.267 56 M HA -0.168 4.312 4.480 0.000 0.000 0.263 56 M C 1.667 177.873 176.300 -0.157 0.000 1.063 56 M CA 1.617 56.815 55.300 -0.169 0.000 1.090 56 M CB -0.116 32.413 32.600 -0.118 0.000 1.392 56 M HN 0.336 nan 8.290 nan 0.000 0.422 57 K N -0.288 120.008 120.400 -0.173 0.000 2.432 57 K HA 0.027 4.347 4.320 0.000 0.000 0.196 57 K C -0.230 176.269 176.600 -0.168 0.000 1.038 57 K CA 0.078 56.277 56.287 -0.146 0.000 0.986 57 K CB 0.091 32.516 32.500 -0.125 0.000 0.782 57 K HN 0.143 nan 8.250 nan 0.000 0.485 58 L N 1.746 122.827 121.223 -0.237 0.000 2.367 58 L HA -0.004 4.336 4.340 0.000 0.000 0.275 58 L C 0.691 177.469 176.870 -0.153 0.000 1.129 58 L CA 0.664 55.368 54.840 -0.225 0.000 0.839 58 L CB 0.973 42.833 42.059 -0.332 0.000 1.133 58 L HN 0.042 nan 8.230 nan 0.000 0.453 59 D N 0.232 120.563 120.400 -0.115 0.000 2.133 59 D HA -0.185 4.455 4.640 0.000 0.000 0.195 59 D C 1.844 178.098 176.300 -0.077 0.000 0.997 59 D CA 1.821 55.772 54.000 -0.082 0.000 0.840 59 D CB 0.164 40.926 40.800 -0.064 0.000 0.947 59 D HN 0.663 nan 8.370 nan 0.000 0.452 60 S N -0.443 115.207 115.700 -0.084 0.000 2.370 60 S HA -0.187 4.283 4.470 0.000 0.000 0.226 60 S C 2.190 176.746 174.600 -0.073 0.000 1.033 60 S CA 0.896 59.055 58.200 -0.069 0.000 1.011 60 S CB -0.608 62.553 63.200 -0.066 0.000 0.852 60 S HN 0.411 nan 8.310 nan 0.000 0.457 61 c N 1.833 120.370 118.600 -0.105 0.000 2.475 61 c HA 0.122 4.692 4.570 0.000 0.000 0.279 61 c C 2.384 176.421 174.090 -0.088 0.000 1.322 61 c CA 0.099 56.364 56.329 -0.107 0.000 1.734 61 c CB -0.851 41.566 42.510 -0.155 0.000 2.005 61 c HN 0.569 nan 8.230 nan 0.000 0.495 62 K N 0.939 121.288 120.400 -0.086 0.000 2.519 62 K HA -0.045 4.275 4.320 0.000 0.000 0.196 62 K C 1.492 178.063 176.600 -0.048 0.000 1.041 62 K CA 0.779 57.026 56.287 -0.067 0.000 0.954 62 K CB -0.079 32.382 32.500 -0.065 0.000 0.774 62 K HN 0.425 nan 8.250 nan 0.000 0.480 63 V N 0.739 120.625 119.914 -0.045 0.000 2.878 63 V HA -0.028 4.092 4.120 0.000 0.000 0.250 63 V C 0.818 176.897 176.094 -0.025 0.000 1.075 63 V CA 0.545 62.826 62.300 -0.032 0.000 1.096 63 V CB -0.186 31.620 31.823 -0.028 0.000 0.724 63 V HN 0.099 nan 8.190 nan 0.000 0.467 64 L N -0.647 120.557 121.223 -0.031 0.000 2.375 64 L HA 0.257 4.597 4.340 0.000 0.000 0.271 64 L C 1.112 177.968 176.870 -0.022 0.000 1.107 64 L CA 0.704 55.531 54.840 -0.023 0.000 0.806 64 L CB 1.409 43.452 42.059 -0.026 0.000 1.146 64 L HN -0.086 nan 8.230 nan 0.000 0.447 65 V N 0.302 120.211 119.914 -0.009 0.000 3.129 65 V HA 0.016 4.136 4.120 0.000 0.000 0.259 65 V C 0.060 176.151 176.094 -0.005 0.000 1.116 65 V CA 0.611 62.909 62.300 -0.005 0.000 1.127 65 V CB -0.249 31.578 31.823 0.007 0.000 0.742 65 V HN 0.830 nan 8.190 nan 0.000 0.474 66 D N 1.721 122.117 120.400 -0.008 0.000 2.312 66 D HA 0.236 4.876 4.640 0.000 0.000 0.252 66 D C 0.115 176.381 176.300 -0.057 0.000 1.150 66 D CA 0.082 54.074 54.000 -0.012 0.000 0.870 66 D CB 0.572 41.372 40.800 0.001 0.000 1.153 66 D HN 0.736 nan 8.370 nan 0.000 0.457 67 N N 1.974 120.635 118.700 -0.065 0.000 2.408 67 N HA 0.240 4.980 4.740 0.000 0.000 0.260 67 N C -2.121 173.240 175.510 -0.248 0.000 1.242 67 N CA -1.204 51.756 53.050 -0.150 0.000 0.959 67 N CB 0.454 38.879 38.487 -0.103 0.000 1.201 67 N HN -0.017 nan 8.380 nan 0.000 0.511 68 P HA -0.196 nan 4.420 nan 0.000 0.217 68 P C 0.500 177.556 177.300 -0.408 0.000 1.151 68 P CA 1.471 64.170 63.100 -0.669 0.000 0.849 68 P CB -0.137 30.616 31.700 -1.578 0.000 0.787 69 Y N -0.551 119.653 120.300 -0.160 0.000 2.274 69 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 69 Y C 2.216 177.958 175.900 -0.264 0.000 1.145 69 Y CA 1.615 59.658 58.100 -0.094 0.000 1.203 69 Y CB -1.778 36.693 38.460 0.018 0.000 0.984 69 Y HN 0.132 nan 8.280 nan 0.000 0.533 70 T N -4.103 110.409 114.554 -0.070 0.000 3.003 70 T HA 0.126 4.476 4.350 0.000 0.000 0.261 70 T C 0.493 175.116 174.700 -0.127 0.000 1.003 70 T CA -0.314 61.712 62.100 -0.124 0.000 0.917 70 T CB -0.272 68.646 68.868 0.083 0.000 1.084 70 T HN -0.032 nan 8.240 nan 0.000 0.522 71 N N 3.447 122.065 118.700 -0.138 0.000 2.399 71 N HA 0.111 4.852 4.740 0.000 0.000 0.259 71 N C -0.775 174.667 175.510 -0.113 0.000 1.160 71 N CA -0.023 52.977 53.050 -0.083 0.000 0.946 71 N CB -0.065 38.371 38.487 -0.086 0.000 1.156 71 N HN 0.321 nan 8.380 nan 0.000 0.489 72 N N 2.662 121.325 118.700 -0.062 0.000 2.518 72 N HA 0.082 4.822 4.740 0.000 0.000 0.266 72 N C -0.585 174.915 175.510 -0.017 0.000 1.196 72 N CA 0.337 53.331 53.050 -0.093 0.000 0.947 72 N CB 0.728 39.260 38.487 0.075 0.000 1.098 72 N HN 0.519 nan 8.380 nan 0.000 0.450 73 Y N -2.039 118.310 120.300 0.083 0.000 2.638 73 Y HA 0.579 5.129 4.550 0.000 0.000 0.339 73 Y C -0.669 175.326 175.900 0.159 0.000 1.084 73 Y CA -1.334 56.819 58.100 0.089 0.000 1.068 73 Y CB 0.585 39.075 38.460 0.050 0.000 1.294 73 Y HN 0.163 nan 8.280 nan 0.000 0.480 74 S N 1.566 117.520 115.700 0.423 0.000 2.475 74 S HA 0.689 5.159 4.470 0.000 0.000 0.298 74 S C -1.531 173.327 174.600 0.431 0.000 1.119 74 S CA -0.621 57.773 58.200 0.322 0.000 1.085 74 S CB 0.550 63.844 63.200 0.157 0.000 1.028 74 S HN 0.779 nan 8.310 nan 0.000 0.489 75 Y N -0.373 120.051 120.300 0.206 0.000 2.656 75 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 75 Y C -0.860 175.106 175.900 0.110 0.000 1.179 75 Y CA -1.225 56.970 58.100 0.159 0.000 1.050 75 Y CB 0.568 39.166 38.460 0.230 0.000 1.308 75 Y HN 0.598 nan 8.280 nan 0.000 0.456 76 S N 0.834 116.464 115.700 -0.117 0.000 2.599 76 S HA 0.710 5.180 4.470 0.000 0.000 0.287 76 S C -1.472 173.138 174.600 0.017 0.000 1.105 76 S CA -0.674 57.387 58.200 -0.231 0.000 0.899 76 S CB 1.508 64.656 63.200 -0.087 0.000 1.100 76 S HN 1.384 nan 8.310 nan 0.000 0.482 77 c N 1.966 120.563 118.600 -0.005 0.000 2.319 77 c HA 0.864 5.434 4.570 0.000 0.000 0.323 77 c C -0.278 173.838 174.090 0.043 0.000 1.277 77 c CA 0.030 56.422 56.329 0.105 0.000 1.517 77 c CB 0.234 42.833 42.510 0.148 0.000 2.206 77 c HN 0.963 nan 8.230 nan 0.000 0.486 78 S N 4.713 120.441 115.700 0.046 0.000 2.614 78 S HA 0.477 4.947 4.470 0.000 0.000 0.275 78 S C -0.250 174.367 174.600 0.029 0.000 1.161 78 S CA -0.346 57.871 58.200 0.027 0.000 0.969 78 S CB 0.320 63.531 63.200 0.017 0.000 1.059 78 S HN 1.050 nan 8.310 nan 0.000 0.482 79 N N 3.506 122.220 118.700 0.024 0.000 2.721 79 N HA -0.219 4.521 4.740 0.000 0.000 0.249 79 N C -0.291 175.235 175.510 0.027 0.000 1.072 79 N CA 0.786 53.849 53.050 0.022 0.000 0.710 79 N CB -1.678 36.820 38.487 0.017 0.000 0.993 79 N HN 0.908 nan 8.380 nan 0.000 0.547 80 N N -1.822 116.899 118.700 0.036 0.000 2.714 80 N HA -0.213 4.527 4.740 0.000 0.000 0.250 80 N C -1.266 174.269 175.510 0.042 0.000 1.117 80 N CA 1.134 54.209 53.050 0.041 0.000 0.719 80 N CB -0.242 38.265 38.487 0.033 0.000 1.081 80 N HN 0.492 nan 8.380 nan 0.000 0.557 81 E N 0.323 120.551 120.200 0.047 0.000 2.212 81 E HA 0.468 4.818 4.350 0.000 0.000 0.268 81 E C 0.035 176.679 176.600 0.074 0.000 0.902 81 E CA -0.616 55.810 56.400 0.044 0.000 0.779 81 E CB 1.795 31.514 29.700 0.031 0.000 1.172 81 E HN 0.186 nan 8.360 nan 0.000 0.409 82 I N 1.379 121.994 120.570 0.074 0.000 2.359 82 I HA 0.261 4.431 4.170 0.000 0.000 0.294 82 I C -0.065 176.111 176.117 0.099 0.000 0.987 82 I CA -0.290 61.088 61.300 0.129 0.000 1.225 82 I CB 1.612 39.661 38.000 0.081 0.000 1.366 82 I HN 0.172 nan 8.210 nan 0.000 0.466 83 T N 4.653 119.295 114.554 0.146 0.000 2.890 83 T HA 0.261 4.611 4.350 0.000 0.000 0.295 83 T C -0.521 174.257 174.700 0.130 0.000 0.993 83 T CA -0.333 61.822 62.100 0.091 0.000 0.979 83 T CB 0.860 69.764 68.868 0.061 0.000 0.967 83 T HN 0.501 nan 8.240 nan 0.000 0.441 84 c N 2.877 121.516 118.600 0.065 0.000 2.585 84 c HA 0.498 5.068 4.570 0.000 0.000 0.406 84 c C 1.461 175.581 174.090 0.051 0.000 1.312 84 c CA -0.316 56.041 56.329 0.048 0.000 1.924 84 c CB 0.041 42.507 42.510 -0.075 0.000 2.578 84 c HN 0.919 nan 8.230 nan 0.000 0.580 85 S N 1.734 117.485 115.700 0.085 0.000 2.564 85 S HA 0.096 4.566 4.470 0.000 0.000 0.278 85 S C 1.353 175.976 174.600 0.039 0.000 1.333 85 S CA -0.067 58.172 58.200 0.064 0.000 1.048 85 S CB 0.675 63.927 63.200 0.086 0.000 0.900 85 S HN 0.969 nan 8.310 nan 0.000 0.505 86 S N 2.657 118.374 115.700 0.028 0.000 2.507 86 S HA -0.119 4.351 4.470 0.000 0.000 0.235 86 S C 1.285 175.900 174.600 0.024 0.000 0.988 86 S CA 0.969 59.180 58.200 0.019 0.000 0.944 86 S CB -0.436 62.772 63.200 0.014 0.000 0.762 86 S HN 0.910 nan 8.310 nan 0.000 0.526 87 E N 1.241 121.462 120.200 0.035 0.000 2.489 87 E HA 0.080 4.430 4.350 0.000 0.000 0.193 87 E C -0.043 176.585 176.600 0.047 0.000 1.057 87 E CA -0.298 56.125 56.400 0.037 0.000 0.866 87 E CB -0.396 29.328 29.700 0.039 0.000 0.916 87 E HN 0.611 nan 8.360 nan 0.000 0.500 88 N N 1.591 120.322 118.700 0.053 0.000 2.513 88 N HA 0.058 4.798 4.740 0.000 0.000 0.268 88 N C -0.492 175.042 175.510 0.040 0.000 1.180 88 N CA -0.519 52.568 53.050 0.062 0.000 0.948 88 N CB 0.531 39.053 38.487 0.058 0.000 1.083 88 N HN 0.123 nan 8.380 nan 0.000 0.455 89 N N 0.921 119.646 118.700 0.040 0.000 2.347 89 N HA 0.100 4.840 4.740 0.000 0.000 0.253 89 N C 1.064 176.588 175.510 0.024 0.000 1.274 89 N CA -0.259 52.807 53.050 0.026 0.000 0.941 89 N CB 0.373 38.873 38.487 0.022 0.000 1.200 89 N HN 0.602 nan 8.380 nan 0.000 0.514 90 A N 0.437 123.266 122.820 0.015 0.000 1.881 90 A HA -0.263 4.057 4.320 0.000 0.000 0.219 90 A C 2.544 180.147 177.584 0.032 0.000 1.215 90 A CA 2.253 54.302 52.037 0.019 0.000 0.648 90 A CB -1.320 17.681 19.000 0.002 0.000 0.832 90 A HN 0.793 nan 8.150 nan 0.000 0.455 91 c N -0.741 117.861 118.600 0.004 0.000 2.413 91 c HA -0.131 4.439 4.570 0.000 0.000 0.277 91 c C 2.667 176.776 174.090 0.032 0.000 1.228 91 c CA 1.821 58.146 56.329 -0.006 0.000 1.731 91 c CB -1.462 41.022 42.510 -0.043 0.000 2.042 91 c HN 0.709 nan 8.230 nan 0.000 0.468 92 E N 0.808 121.029 120.200 0.035 0.000 2.118 92 E HA -0.098 4.252 4.350 0.000 0.000 0.195 92 E C 2.313 178.905 176.600 -0.012 0.000 0.992 92 E CA 1.626 58.065 56.400 0.066 0.000 0.804 92 E CB -0.378 29.395 29.700 0.122 0.000 0.741 92 E HN 0.748 nan 8.360 nan 0.000 0.458 93 A N 0.127 122.945 122.820 -0.003 0.000 1.898 93 A HA -0.154 4.166 4.320 0.000 0.000 0.216 93 A C 2.044 179.578 177.584 -0.083 0.000 1.181 93 A CA 1.077 53.082 52.037 -0.053 0.000 0.620 93 A CB -0.722 18.272 19.000 -0.010 0.000 0.819 93 A HN 0.331 nan 8.150 nan 0.000 0.442 94 F N 0.567 120.435 119.950 -0.137 0.000 2.102 94 F HA -0.137 4.390 4.527 0.000 0.000 0.298 94 F C 1.998 177.689 175.800 -0.183 0.000 1.105 94 F CA 1.811 59.727 58.000 -0.140 0.000 1.239 94 F CB -0.187 38.743 39.000 -0.116 0.000 0.991 94 F HN 0.167 nan 8.300 nan 0.000 0.474 95 I N -0.921 119.653 120.570 0.007 0.000 2.226 95 I HA -0.354 3.816 4.170 0.000 0.000 0.245 95 I C 2.779 178.681 176.117 -0.358 0.000 1.100 95 I CA 1.190 62.419 61.300 -0.120 0.000 1.374 95 I CB -0.745 37.192 38.000 -0.105 0.000 1.057 95 I HN 0.369 nan 8.210 nan 0.000 0.413 96 c N 1.142 119.344 118.600 -0.665 0.000 2.413 96 c HA -0.201 4.369 4.570 0.000 0.000 0.276 96 c C 2.696 176.455 174.090 -0.552 0.000 1.248 96 c CA 1.903 57.593 56.329 -1.064 0.000 1.742 96 c CB -1.323 40.598 42.510 -0.981 0.000 2.017 96 c HN 0.568 nan 8.230 nan 0.000 0.481 97 N N -0.530 117.914 118.700 -0.427 0.000 2.188 97 N HA -0.096 4.644 4.740 0.000 0.000 0.184 97 N C 1.724 177.022 175.510 -0.354 0.000 1.018 97 N CA 2.120 54.951 53.050 -0.365 0.000 0.858 97 N CB -0.440 37.811 38.487 -0.393 0.000 0.989 97 N HN 0.618 nan 8.380 nan 0.000 0.426 98 c N 0.305 118.679 118.600 -0.377 0.000 2.432 98 c HA -0.066 4.504 4.570 0.000 0.000 0.277 98 c C 2.128 176.105 174.090 -0.189 0.000 1.249 98 c CA 0.661 56.832 56.329 -0.263 0.000 1.725 98 c CB -1.019 41.394 42.510 -0.163 0.000 2.028 98 c HN 0.533 nan 8.230 nan 0.000 0.477 99 D N 0.077 120.320 120.400 -0.260 0.000 2.117 99 D HA -0.124 4.516 4.640 0.000 0.000 0.197 99 D C 2.284 178.410 176.300 -0.290 0.000 0.987 99 D CA 0.975 54.715 54.000 -0.432 0.000 0.829 99 D CB -0.548 40.040 40.800 -0.353 0.000 0.961 99 D HN 0.481 nan 8.370 nan 0.000 0.460 100 R N 0.584 120.932 120.500 -0.254 0.000 2.083 100 R HA -0.136 4.204 4.340 0.000 0.000 0.237 100 R C 1.735 177.922 176.300 -0.188 0.000 1.137 100 R CA 1.285 57.270 56.100 -0.192 0.000 0.951 100 R CB 0.001 30.195 30.300 -0.178 0.000 0.851 100 R HN 0.057 nan 8.270 nan 0.000 0.434 101 N N 0.550 119.130 118.700 -0.201 0.000 2.104 101 N HA -0.153 4.587 4.740 0.000 0.000 0.190 101 N C 1.577 176.952 175.510 -0.224 0.000 1.024 101 N CA 1.696 54.638 53.050 -0.181 0.000 0.853 101 N CB -0.449 37.937 38.487 -0.167 0.000 1.008 101 N HN 0.352 nan 8.380 nan 0.000 0.424 102 A N 0.781 123.414 122.820 -0.311 0.000 1.898 102 A HA 0.067 4.387 4.320 0.000 0.000 0.216 102 A C 2.346 179.382 177.584 -0.913 0.000 1.181 102 A CA 1.868 53.560 52.037 -0.576 0.000 0.620 102 A CB -0.912 17.643 19.000 -0.742 0.000 0.819 102 A HN 0.308 nan 8.150 nan 0.000 0.442 103 A N -0.018 122.448 122.820 -0.590 0.000 1.908 103 A HA -0.127 4.193 4.320 0.000 0.000 0.218 103 A C 2.112 179.524 177.584 -0.287 0.000 1.181 103 A CA 1.694 53.440 52.037 -0.484 0.000 0.627 103 A CB -0.623 18.259 19.000 -0.198 0.000 0.818 103 A HN 0.507 nan 8.150 nan 0.000 0.445 104 I N -1.262 119.188 120.570 -0.199 0.000 2.286 104 I HA -0.243 3.927 4.170 0.000 0.000 0.245 104 I C 2.646 178.724 176.117 -0.064 0.000 1.104 104 I CA 0.981 62.222 61.300 -0.098 0.000 1.397 104 I CB -0.441 37.512 38.000 -0.079 0.000 1.072 104 I HN 0.532 nan 8.210 nan 0.000 0.417 105 c N 0.980 119.520 118.600 -0.099 0.000 2.413 105 c HA -0.227 4.343 4.570 0.000 0.000 0.276 105 c C 2.861 177.034 174.090 0.138 0.000 1.236 105 c CA 0.805 57.135 56.329 0.001 0.000 1.735 105 c CB -1.042 41.462 42.510 -0.010 0.000 2.031 105 c HN 0.437 nan 8.230 nan 0.000 0.474 106 F N 2.117 121.983 119.950 -0.140 0.000 2.161 106 F HA -0.088 4.439 4.527 0.000 0.000 0.300 106 F C 2.857 178.617 175.800 -0.066 0.000 1.089 106 F CA 1.766 59.651 58.000 -0.192 0.000 1.282 106 F CB -1.601 37.076 39.000 -0.539 0.000 1.010 106 F HN 0.427 nan 8.300 nan 0.000 0.485 107 S N -0.999 114.783 115.700 0.137 0.000 2.555 107 S HA -0.048 4.422 4.470 0.000 0.000 0.230 107 S C 1.486 176.137 174.600 0.085 0.000 0.978 107 S CA 0.479 58.739 58.200 0.101 0.000 0.934 107 S CB -0.157 63.074 63.200 0.052 0.000 0.766 107 S HN 0.187 nan 8.310 nan 0.000 0.533 108 K N 1.190 121.640 120.400 0.084 0.000 2.373 108 K HA 0.321 4.641 4.320 0.000 0.000 0.200 108 K C 0.581 177.226 176.600 0.075 0.000 1.054 108 K CA 0.258 56.584 56.287 0.065 0.000 1.065 108 K CB 1.033 33.559 32.500 0.044 0.000 0.886 108 K HN 0.532 nan 8.250 nan 0.000 0.546 109 V N -0.169 119.804 119.914 0.099 0.000 2.994 109 V HA 0.612 4.732 4.120 0.000 0.000 0.318 109 V C -2.676 173.486 176.094 0.114 0.000 1.085 109 V CA -2.478 59.879 62.300 0.095 0.000 0.998 109 V CB 1.165 33.043 31.823 0.091 0.000 1.063 109 V HN -0.144 nan 8.190 nan 0.000 0.447 110 P HA 0.306 nan 4.420 nan 0.000 0.274 110 P C -1.637 175.758 177.300 0.157 0.000 1.231 110 P CA 0.072 63.246 63.100 0.123 0.000 0.790 110 P CB 0.138 31.895 31.700 0.096 0.000 0.951 111 Y N 2.030 122.357 120.300 0.045 0.000 2.331 111 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 111 Y C -0.356 175.599 175.900 0.091 0.000 0.976 111 Y CA -0.550 57.568 58.100 0.031 0.000 1.137 111 Y CB 0.840 39.269 38.460 -0.053 0.000 1.172 111 Y HN 0.253 nan 8.280 nan 0.000 0.478 112 N N 6.941 125.590 118.700 -0.084 0.000 2.558 112 N HA 0.161 4.901 4.740 0.000 0.000 0.242 112 N C 0.362 175.784 175.510 -0.148 0.000 0.979 112 N CA -0.341 52.672 53.050 -0.062 0.000 0.931 112 N CB 1.615 40.029 38.487 -0.121 0.000 1.122 112 N HN 0.756 nan 8.380 nan 0.000 0.508 113 K N 0.937 121.346 120.400 0.016 0.000 2.160 113 K HA -0.168 4.152 4.320 0.000 0.000 0.206 113 K C 1.355 177.904 176.600 -0.086 0.000 1.047 113 K CA 1.080 57.408 56.287 0.068 0.000 0.930 113 K CB 0.239 32.817 32.500 0.130 0.000 0.720 113 K HN 0.552 nan 8.250 nan 0.000 0.450 114 E N 0.413 120.499 120.200 -0.190 0.000 2.516 114 E HA -0.177 4.173 4.350 0.000 0.000 0.199 114 E C 0.709 177.138 176.600 -0.285 0.000 1.069 114 E CA 1.073 57.332 56.400 -0.234 0.000 0.876 114 E CB -0.070 29.480 29.700 -0.249 0.000 0.843 114 E HN 0.458 nan 8.360 nan 0.000 0.530 115 H N 0.317 119.164 119.070 -0.371 0.000 2.586 115 H HA 0.264 4.820 4.556 0.000 0.000 0.273 115 H C 0.299 175.179 175.328 -0.747 0.000 0.997 115 H CA -0.255 55.414 56.048 -0.633 0.000 1.177 115 H CB 0.480 29.674 29.762 -0.947 0.000 1.471 115 H HN -0.088 nan 8.280 nan 0.000 0.538 116 K N 2.053 122.249 120.400 -0.340 0.000 2.350 116 K HA -0.013 4.308 4.320 0.000 0.000 0.279 116 K C 0.491 177.042 176.600 -0.082 0.000 1.027 116 K CA 0.031 56.245 56.287 -0.122 0.000 0.969 116 K CB 0.298 32.825 32.500 0.045 0.000 0.954 116 K HN 0.307 nan 8.250 nan 0.000 0.474 117 N N 0.968 119.645 118.700 -0.038 0.000 2.714 117 N HA -0.264 4.476 4.740 0.000 0.000 0.250 117 N C 0.110 175.589 175.510 -0.050 0.000 1.117 117 N CA 0.451 53.484 53.050 -0.027 0.000 0.719 117 N CB -1.080 37.400 38.487 -0.012 0.000 1.081 117 N HN 0.515 nan 8.380 nan 0.000 0.557 118 L N 1.289 122.460 121.223 -0.087 0.000 2.593 118 L HA -0.041 4.299 4.340 0.000 0.000 0.287 118 L C 0.728 177.562 176.870 -0.060 0.000 1.243 118 L CA 0.849 55.638 54.840 -0.085 0.000 0.890 118 L CB 0.321 42.299 42.059 -0.136 0.000 1.134 118 L HN 0.122 nan 8.230 nan 0.000 0.502 119 D N 4.978 125.350 120.400 -0.047 0.000 2.382 119 D HA -0.037 4.603 4.640 0.000 0.000 0.259 119 D C 0.625 176.897 176.300 -0.047 0.000 1.224 119 D CA 0.260 54.236 54.000 -0.038 0.000 0.894 119 D CB 0.621 41.403 40.800 -0.030 0.000 1.127 119 D HN 0.409 nan 8.370 nan 0.000 0.487 120 K N 3.378 123.750 120.400 -0.047 0.000 2.773 120 K HA -0.049 4.272 4.320 0.000 0.000 0.222 120 K C 1.059 177.630 176.600 -0.048 0.000 0.985 120 K CA 0.228 56.481 56.287 -0.057 0.000 1.126 120 K CB 0.287 32.752 32.500 -0.057 0.000 0.919 120 K HN 0.351 nan 8.250 nan 0.000 0.487 121 K N 0.142 120.518 120.400 -0.040 0.000 2.356 121 K HA 0.021 4.341 4.320 0.000 0.000 0.195 121 K C 0.712 177.293 176.600 -0.033 0.000 1.037 121 K CA 0.402 56.670 56.287 -0.031 0.000 1.014 121 K CB 0.266 32.752 32.500 -0.024 0.000 0.815 121 K HN 0.125 nan 8.250 nan 0.000 0.507 122 N N -0.390 118.285 118.700 -0.042 0.000 2.336 122 N HA 0.024 4.764 4.740 0.000 0.000 0.189 122 N C -0.440 175.039 175.510 -0.053 0.000 1.113 122 N CA 0.022 53.046 53.050 -0.043 0.000 0.858 122 N CB 0.329 38.785 38.487 -0.053 0.000 0.970 122 N HN 0.055 nan 8.380 nan 0.000 0.471 123 c N 0.000 118.563 118.600 -0.061 0.000 2.653 123 c HA 0.000 4.570 4.570 0.000 0.000 0.325 123 c CA 0.000 56.283 56.329 -0.077 0.000 1.963 123 c CB 0.000 42.433 42.510 -0.128 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568