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 1o3w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM 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 0.000 177.176 177.584 -0.680 0.000 1.274 1 A CA 0.000 51.554 52.037 -0.806 0.000 0.836 1 A CB 0.000 18.108 19.000 -1.487 0.000 0.831 2 L N -0.234 120.675 121.223 -0.523 0.000 2.021 2 L HA -0.233 4.108 4.340 0.002 0.000 0.215 2 L C 2.463 179.357 176.870 0.041 0.000 1.074 2 L CA 3.059 57.883 54.840 -0.028 0.000 0.760 2 L CB -0.307 41.846 42.059 0.157 0.000 0.889 2 L HN 1.013 nan 8.230 nan 0.000 0.433 3 W N -0.957 120.414 121.300 0.119 0.000 2.425 3 W HA -0.144 4.521 4.660 0.009 0.000 0.277 3 W C 2.169 178.745 176.519 0.094 0.000 1.231 3 W CA 0.264 57.663 57.345 0.090 0.000 1.248 3 W CB -0.777 28.720 29.460 0.062 0.000 1.117 3 W HN 0.084 nan 8.180 nan 0.000 0.568 4 Q N 0.025 119.769 119.800 -0.094 0.000 2.096 4 Q HA -0.089 4.252 4.340 0.002 0.000 0.197 4 Q C 2.152 178.148 176.000 -0.007 0.000 0.964 4 Q CA 1.441 57.217 55.803 -0.045 0.000 0.838 4 Q CB -0.812 27.626 28.738 -0.501 0.000 0.906 4 Q HN 0.276 nan 8.270 nan 0.000 0.444 5 F N 1.694 121.570 119.950 -0.124 0.000 2.126 5 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 5 F C 1.836 177.610 175.800 -0.042 0.000 1.096 5 F CA 1.598 59.556 58.000 -0.071 0.000 1.255 5 F CB -0.661 38.350 39.000 0.020 0.000 0.997 5 F HN 0.123 nan 8.300 nan 0.000 0.479 6 N N 0.172 118.891 118.700 0.031 0.000 2.069 6 N HA -0.124 4.617 4.740 0.002 0.000 0.191 6 N C 2.154 177.670 175.510 0.009 0.000 1.031 6 N CA 2.035 55.066 53.050 -0.031 0.000 0.852 6 N CB -0.963 37.586 38.487 0.103 0.000 1.018 6 N HN 0.315 nan 8.380 nan 0.000 0.423 7 G N -0.005 108.863 108.800 0.114 0.000 2.422 7 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 7 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 7 G C 1.549 176.541 174.900 0.153 0.000 1.146 7 G CA 0.664 45.879 45.100 0.192 0.000 0.769 7 G HN 0.300 nan 8.290 nan 0.000 0.547 8 M N -0.085 119.529 119.600 0.024 0.000 2.117 8 M HA 0.041 4.522 4.480 0.002 0.000 0.262 8 M C 2.560 178.830 176.300 -0.051 0.000 1.065 8 M CA 1.230 56.516 55.300 -0.024 0.000 1.114 8 M CB -0.306 32.234 32.600 -0.100 0.000 1.361 8 M HN 0.214 nan 8.290 nan 0.000 0.408 9 I N -0.049 120.425 120.570 -0.160 0.000 2.226 9 I HA -0.301 3.870 4.170 0.002 0.000 0.245 9 I C 2.134 178.214 176.117 -0.063 0.000 1.100 9 I CA 1.361 62.541 61.300 -0.199 0.000 1.374 9 I CB -0.424 37.361 38.000 -0.358 0.000 1.057 9 I HN 0.256 nan 8.210 nan 0.000 0.413 10 K N -0.077 120.316 120.400 -0.012 0.000 2.211 10 K HA -0.176 4.145 4.320 0.002 0.000 0.203 10 K C 2.267 178.894 176.600 0.045 0.000 1.050 10 K CA 1.210 57.517 56.287 0.034 0.000 0.945 10 K CB -0.401 32.131 32.500 0.054 0.000 0.732 10 K HN 0.422 nan 8.250 nan 0.000 0.451 11 c N 1.508 120.143 118.600 0.058 0.000 2.429 11 c HA -0.067 4.504 4.570 0.002 0.000 0.277 11 c C 2.239 176.354 174.090 0.041 0.000 1.262 11 c CA 0.955 57.327 56.329 0.070 0.000 1.733 11 c CB -0.350 42.229 42.510 0.115 0.000 2.010 11 c HN 0.303 nan 8.230 nan 0.000 0.483 12 K N 0.271 120.683 120.400 0.019 0.000 2.211 12 K HA 0.279 4.600 4.320 0.002 0.000 0.201 12 K C 0.544 177.158 176.600 0.023 0.000 1.052 12 K CA 0.900 57.194 56.287 0.012 0.000 0.973 12 K CB 0.019 32.510 32.500 -0.015 0.000 0.766 12 K HN 0.533 nan 8.250 nan 0.000 0.466 13 I N 1.961 122.548 120.570 0.030 0.000 2.782 13 I HA 0.148 4.319 4.170 0.002 0.000 0.279 13 I C -2.121 174.024 176.117 0.047 0.000 1.247 13 I CA -1.678 59.652 61.300 0.051 0.000 1.062 13 I CB 1.751 39.810 38.000 0.098 0.000 1.421 13 I HN -0.227 nan 8.210 nan 0.000 0.558 14 P HA -0.167 nan 4.420 nan 0.000 0.220 14 P C 1.408 178.722 177.300 0.024 0.000 1.144 14 P CA 1.178 64.297 63.100 0.031 0.000 0.800 14 P CB 0.160 31.875 31.700 0.025 0.000 0.772 15 S N -2.528 113.183 115.700 0.018 0.000 2.593 15 S HA 0.114 4.585 4.470 0.002 0.000 0.217 15 S C 0.876 175.473 174.600 -0.004 0.000 0.966 15 S CA -0.225 57.976 58.200 0.002 0.000 0.914 15 S CB -0.768 62.426 63.200 -0.011 0.000 0.776 15 S HN 0.168 nan 8.310 nan 0.000 0.523 16 S N 0.733 116.445 115.700 0.021 0.000 2.681 16 S HA 0.607 5.078 4.470 0.002 0.000 0.299 16 S C -0.713 173.912 174.600 0.041 0.000 1.113 16 S CA -0.769 57.443 58.200 0.021 0.000 1.013 16 S CB 1.236 64.489 63.200 0.089 0.000 1.076 16 S HN 0.107 nan 8.310 nan 0.000 0.534 17 E N 1.384 121.601 120.200 0.029 0.000 2.376 17 E HA 0.302 4.653 4.350 0.002 0.000 0.236 17 E C -2.118 174.528 176.600 0.077 0.000 0.962 17 E CA -2.217 54.209 56.400 0.043 0.000 0.768 17 E CB 1.263 30.975 29.700 0.020 0.000 1.236 17 E HN 0.388 nan 8.360 nan 0.000 0.431 18 P HA -0.197 nan 4.420 nan 0.000 0.216 18 P C 1.256 178.663 177.300 0.178 0.000 1.154 18 P CA 0.818 64.065 63.100 0.246 0.000 0.865 18 P CB 0.336 32.076 31.700 0.067 0.000 0.789 19 L N -2.299 118.986 121.223 0.103 0.000 2.353 19 L HA -0.116 4.225 4.340 0.002 0.000 0.220 19 L C 2.160 179.081 176.870 0.085 0.000 1.133 19 L CA 1.618 56.517 54.840 0.099 0.000 0.798 19 L CB -1.111 41.004 42.059 0.094 0.000 0.922 19 L HN 0.023 nan 8.230 nan 0.000 0.445 20 L N -2.022 119.239 121.223 0.064 0.000 2.347 20 L HA 0.062 4.403 4.340 0.002 0.000 0.196 20 L C 1.924 178.796 176.870 0.003 0.000 1.072 20 L CA 0.189 55.048 54.840 0.032 0.000 0.817 20 L CB -0.396 41.669 42.059 0.010 0.000 1.029 20 L HN 0.067 nan 8.230 nan 0.000 0.478 21 D N 0.478 120.837 120.400 -0.067 0.000 2.144 21 D HA -0.130 4.511 4.640 0.002 0.000 0.200 21 D C 1.527 177.613 176.300 -0.357 0.000 0.978 21 D CA 1.657 55.491 54.000 -0.277 0.000 0.833 21 D CB 0.040 40.502 40.800 -0.563 0.000 0.961 21 D HN 0.241 nan 8.370 nan 0.000 0.470 22 F N -0.125 119.832 119.950 0.011 0.000 2.639 22 F HA 0.202 4.730 4.527 0.001 0.000 0.302 22 F C 0.661 176.460 175.800 -0.001 0.000 1.097 22 F CA -0.701 57.255 58.000 -0.074 0.000 1.294 22 F CB -0.035 38.824 39.000 -0.235 0.000 1.027 22 F HN -0.265 nan 8.300 nan 0.000 0.550 23 N N 0.634 119.433 118.700 0.164 0.000 2.456 23 N HA 0.232 4.973 4.740 0.002 0.000 0.296 23 N C -0.413 175.179 175.510 0.137 0.000 1.102 23 N CA -0.277 52.863 53.050 0.149 0.000 0.924 23 N CB 0.344 38.901 38.487 0.116 0.000 1.186 23 N HN 0.186 nan 8.380 nan 0.000 0.492 24 N N 0.735 119.510 118.700 0.126 0.000 2.708 24 N HA -0.285 4.456 4.740 0.002 0.000 0.255 24 N C -1.872 173.712 175.510 0.124 0.000 1.046 24 N CA 0.409 53.515 53.050 0.094 0.000 0.715 24 N CB -1.106 37.416 38.487 0.059 0.000 0.895 24 N HN 0.465 nan 8.380 nan 0.000 0.545 25 Y N 0.432 120.734 120.300 0.002 0.000 2.406 25 Y HA 0.546 5.097 4.550 0.002 0.000 0.340 25 Y C 0.812 176.698 175.900 -0.023 0.000 0.975 25 Y CA 0.749 58.828 58.100 -0.035 0.000 1.056 25 Y CB 1.179 39.589 38.460 -0.083 0.000 1.210 25 Y HN 0.325 nan 8.280 nan 0.000 0.448 26 G N 2.761 111.405 108.800 -0.260 0.000 2.575 26 G HA2 -0.323 3.639 3.960 0.002 0.000 0.267 26 G HA3 -0.323 3.639 3.960 0.002 0.000 0.267 26 G C 0.635 175.512 174.900 -0.039 0.000 1.264 26 G CA 0.089 45.101 45.100 -0.147 0.000 0.935 26 G HN 0.934 nan 8.290 nan 0.000 0.568 27 c N -1.267 117.339 118.600 0.009 0.000 2.735 27 c HA 0.439 5.010 4.570 0.002 0.000 0.271 27 c C 1.944 175.877 174.090 -0.262 0.000 1.281 27 c CA 1.234 57.495 56.329 -0.113 0.000 1.719 27 c CB -0.992 41.436 42.510 -0.136 0.000 2.024 27 c HN 0.501 nan 8.230 nan 0.000 0.566 28 Y N -1.330 119.012 120.300 0.068 0.000 2.467 28 Y HA 0.233 4.784 4.550 0.001 0.000 0.259 28 Y C 1.480 177.462 175.900 0.137 0.000 1.084 28 Y CA -0.271 57.887 58.100 0.097 0.000 1.275 28 Y CB -0.231 38.286 38.460 0.095 0.000 1.208 28 Y HN 0.067 nan 8.280 nan 0.000 0.511 29 c N 2.634 121.406 118.600 0.285 0.000 2.459 29 c HA 0.642 5.214 4.570 0.002 0.000 0.358 29 c C 1.086 175.299 174.090 0.204 0.000 1.162 29 c CA 0.310 56.789 56.329 0.251 0.000 1.559 29 c CB -1.784 40.852 42.510 0.210 0.000 2.132 29 c HN 0.701 nan 8.230 nan 0.000 0.536 30 G N 2.593 111.516 108.800 0.204 0.000 2.369 30 G HA2 0.150 4.112 3.960 0.002 0.000 0.295 30 G HA3 0.150 4.112 3.960 0.002 0.000 0.295 30 G C -1.057 173.917 174.900 0.123 0.000 1.298 30 G CA -1.183 44.004 45.100 0.145 0.000 0.940 30 G HN 0.520 nan 8.290 nan 0.000 0.536 31 L N 1.508 122.768 121.223 0.062 0.000 2.540 31 L HA 0.392 4.733 4.340 0.002 0.000 0.276 31 L C 1.637 178.541 176.870 0.058 0.000 1.212 31 L CA 1.410 56.275 54.840 0.041 0.000 0.893 31 L CB -0.300 41.754 42.059 -0.008 0.000 1.138 31 L HN 2.236 nan 8.230 nan 0.000 0.491 32 G N 2.379 111.235 108.800 0.093 0.000 2.698 32 G HA2 0.191 4.152 3.960 0.002 0.000 0.233 32 G HA3 0.191 4.152 3.960 0.002 0.000 0.233 32 G C -0.094 174.812 174.900 0.009 0.000 1.352 32 G CA -0.450 44.684 45.100 0.058 0.000 0.879 32 G HN 1.389 nan 8.290 nan 0.000 0.567 33 G N -2.258 106.476 108.800 -0.110 0.000 2.308 33 G HA2 0.716 4.678 3.960 0.002 0.000 0.288 33 G HA3 0.716 4.678 3.960 0.002 0.000 0.288 33 G C -0.526 174.067 174.900 -0.512 0.000 1.722 33 G CA 0.971 45.805 45.100 -0.443 0.000 0.924 33 G HN 2.812 nan 8.290 nan 0.000 0.732 34 S N 0.087 115.337 115.700 -0.750 0.000 2.611 34 S HA 1.038 5.510 4.470 0.002 0.000 0.268 34 S C 0.535 174.997 174.600 -0.230 0.000 1.156 34 S CA 0.347 58.359 58.200 -0.313 0.000 0.817 34 S CB 1.358 64.480 63.200 -0.130 0.000 1.122 34 S HN 3.000 nan 8.310 nan 0.000 0.466 35 G N 0.445 109.256 108.800 0.019 0.000 2.632 35 G HA2 0.057 4.018 3.960 0.002 0.000 0.224 35 G HA3 0.057 4.018 3.960 0.002 0.000 0.224 35 G C -0.436 174.590 174.900 0.210 0.000 1.341 35 G CA -0.286 44.856 45.100 0.070 0.000 0.880 35 G HN 1.572 nan 8.290 nan 0.000 0.566 36 T N 3.271 117.913 114.554 0.147 0.000 2.795 36 T HA 0.600 4.951 4.350 0.002 0.000 0.282 36 T C -2.201 172.596 174.700 0.161 0.000 0.980 36 T CA -0.492 61.692 62.100 0.141 0.000 1.012 36 T CB 1.650 70.554 68.868 0.060 0.000 0.936 36 T HN 0.532 nan 8.240 nan 0.000 0.457 37 P HA 0.004 nan 4.420 nan 0.000 0.265 37 P C 1.151 178.457 177.300 0.011 0.000 1.187 37 P CA -0.226 62.941 63.100 0.112 0.000 0.766 37 P CB 0.450 32.141 31.700 -0.014 0.000 0.820 38 V N -0.605 119.267 119.914 -0.071 0.000 2.788 38 V HA 0.060 4.181 4.120 0.002 0.000 0.251 38 V C 0.441 176.413 176.094 -0.203 0.000 1.068 38 V CA 1.480 63.636 62.300 -0.239 0.000 1.090 38 V CB -0.940 30.518 31.823 -0.609 0.000 0.710 38 V HN 0.607 nan 8.190 nan 0.000 0.467 39 D N -2.538 117.806 120.400 -0.094 0.000 2.768 39 D HA 0.197 4.838 4.640 0.002 0.000 0.327 39 D C 0.144 176.472 176.300 0.046 0.000 1.302 39 D CA -0.183 53.825 54.000 0.014 0.000 0.897 39 D CB 0.127 40.989 40.800 0.103 0.000 1.420 39 D HN -0.121 nan 8.370 nan 0.000 0.494 40 D N -0.542 119.894 120.400 0.061 0.000 2.178 40 D HA -0.081 4.561 4.640 0.002 0.000 0.201 40 D C 1.867 178.202 176.300 0.059 0.000 0.980 40 D CA 0.734 54.765 54.000 0.052 0.000 0.842 40 D CB 0.057 40.889 40.800 0.053 0.000 0.948 40 D HN 0.236 nan 8.370 nan 0.000 0.472 41 L N 1.363 122.621 121.223 0.058 0.000 2.046 41 L HA -0.148 4.193 4.340 0.002 0.000 0.208 41 L C 1.675 178.552 176.870 0.012 0.000 1.077 41 L CA 1.820 56.647 54.840 -0.021 0.000 0.747 41 L CB -0.647 41.285 42.059 -0.212 0.000 0.896 41 L HN -0.195 nan 8.230 nan 0.000 0.432 42 D N -0.620 119.848 120.400 0.114 0.000 2.144 42 D HA -0.233 4.409 4.640 0.002 0.000 0.199 42 D C 2.394 178.745 176.300 0.085 0.000 0.984 42 D CA 1.058 55.158 54.000 0.166 0.000 0.834 42 D CB -0.007 40.896 40.800 0.172 0.000 0.955 42 D HN 0.301 nan 8.370 nan 0.000 0.465 43 R N -0.676 119.842 120.500 0.029 0.000 2.115 43 R HA -0.061 4.280 4.340 0.002 0.000 0.230 43 R C 2.281 178.582 176.300 0.001 0.000 1.111 43 R CA 1.157 57.233 56.100 -0.041 0.000 0.976 43 R CB -0.387 29.896 30.300 -0.028 0.000 0.870 43 R HN 0.232 nan 8.270 nan 0.000 0.445 44 c N -0.475 118.178 118.600 0.088 0.000 2.413 44 c HA -0.152 4.420 4.570 0.002 0.000 0.276 44 c C 2.808 177.029 174.090 0.219 0.000 1.248 44 c CA 0.563 56.994 56.329 0.170 0.000 1.742 44 c CB -0.906 41.821 42.510 0.361 0.000 2.017 44 c HN 0.679 nan 8.230 nan 0.000 0.481 45 c N -0.348 118.407 118.600 0.258 0.000 2.440 45 c HA -0.128 4.443 4.570 0.002 0.000 0.278 45 c C 2.753 176.948 174.090 0.174 0.000 1.295 45 c CA 1.031 57.538 56.329 0.296 0.000 1.738 45 c CB -1.547 41.152 42.510 0.316 0.000 1.987 45 c HN 0.692 nan 8.230 nan 0.000 0.492 46 Q N 0.707 120.478 119.800 -0.048 0.000 2.084 46 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 46 Q C 2.034 177.955 176.000 -0.131 0.000 0.978 46 Q CA 2.108 57.704 55.803 -0.346 0.000 0.844 46 Q CB -0.187 28.066 28.738 -0.808 0.000 0.898 46 Q HN 0.615 nan 8.270 nan 0.000 0.426 47 T N 0.286 114.796 114.554 -0.074 0.000 2.746 47 T HA -0.197 4.155 4.350 0.002 0.000 0.267 47 T C 1.569 176.249 174.700 -0.034 0.000 1.039 47 T CA 1.375 63.446 62.100 -0.048 0.000 1.142 47 T CB -0.461 68.387 68.868 -0.034 0.000 0.866 47 T HN 0.466 nan 8.240 nan 0.000 0.444 48 H N 1.019 120.018 119.070 -0.119 0.000 2.353 48 H HA -0.110 4.446 4.556 0.001 0.000 0.300 48 H C 1.697 176.869 175.328 -0.261 0.000 1.090 48 H CA 1.601 57.506 56.048 -0.238 0.000 1.327 48 H CB -0.014 29.599 29.762 -0.248 0.000 1.383 48 H HN 0.240 nan 8.280 nan 0.000 0.508 49 D N 0.310 120.653 120.400 -0.095 0.000 2.117 49 D HA -0.133 4.508 4.640 0.002 0.000 0.197 49 D C 1.963 178.248 176.300 -0.025 0.000 0.987 49 D CA 0.741 54.713 54.000 -0.047 0.000 0.829 49 D CB -0.344 40.555 40.800 0.165 0.000 0.961 49 D HN 0.387 nan 8.370 nan 0.000 0.460 50 N N -0.052 118.637 118.700 -0.018 0.000 2.244 50 N HA -0.119 4.622 4.740 0.002 0.000 0.183 50 N C 1.883 177.406 175.510 0.022 0.000 1.016 50 N CA 0.383 53.438 53.050 0.008 0.000 0.866 50 N CB -0.702 37.781 38.487 -0.007 0.000 0.980 50 N HN 0.226 nan 8.380 nan 0.000 0.430 51 c N 0.367 118.952 118.600 -0.027 0.000 2.440 51 c HA -0.083 4.488 4.570 0.002 0.000 0.278 51 c C 2.415 176.615 174.090 0.184 0.000 1.295 51 c CA 0.289 56.638 56.329 0.033 0.000 1.738 51 c CB -1.308 41.126 42.510 -0.128 0.000 1.987 51 c HN 0.347 nan 8.230 nan 0.000 0.492 52 Y N 0.816 121.004 120.300 -0.188 0.000 2.242 52 Y HA -0.048 4.504 4.550 0.004 0.000 0.291 52 Y C 2.507 178.345 175.900 -0.104 0.000 1.137 52 Y CA 1.280 59.262 58.100 -0.197 0.000 1.181 52 Y CB -0.862 37.404 38.460 -0.324 0.000 0.989 52 Y HN 0.352 nan 8.280 nan 0.000 0.527 53 M N -0.970 118.690 119.600 0.099 0.000 2.175 53 M HA -0.229 4.252 4.480 0.002 0.000 0.264 53 M C 2.173 178.476 176.300 0.005 0.000 1.063 53 M CA 1.810 57.135 55.300 0.041 0.000 1.119 53 M CB -0.440 32.189 32.600 0.048 0.000 1.377 53 M HN 0.115 nan 8.290 nan 0.000 0.415 54 Q N 0.836 120.659 119.800 0.038 0.000 2.119 54 Q HA -0.046 4.295 4.340 0.002 0.000 0.201 54 Q C 1.966 177.857 176.000 -0.182 0.000 0.972 54 Q CA 2.049 57.843 55.803 -0.015 0.000 0.847 54 Q CB -0.269 28.535 28.738 0.110 0.000 0.903 54 Q HN 0.463 nan 8.270 nan 0.000 0.433 55 A N 0.177 122.941 122.820 -0.094 0.000 1.933 55 A HA -0.157 4.164 4.320 0.002 0.000 0.218 55 A C 1.973 179.404 177.584 -0.255 0.000 1.175 55 A CA 1.680 53.551 52.037 -0.276 0.000 0.628 55 A CB -0.537 18.472 19.000 0.015 0.000 0.814 55 A HN 0.517 nan 8.150 nan 0.000 0.444 56 M N -0.792 118.709 119.600 -0.165 0.000 2.630 56 M HA -0.015 4.466 4.480 0.002 0.000 0.254 56 M C 1.248 177.471 176.300 -0.128 0.000 1.092 56 M CA 0.685 55.902 55.300 -0.138 0.000 1.087 56 M CB -0.007 32.533 32.600 -0.100 0.000 1.453 56 M HN 0.156 nan 8.290 nan 0.000 0.509 57 K N 0.649 120.957 120.400 -0.153 0.000 2.323 57 K HA 0.251 4.573 4.320 0.002 0.000 0.197 57 K C 0.594 177.097 176.600 -0.162 0.000 1.043 57 K CA 0.315 56.522 56.287 -0.133 0.000 0.997 57 K CB 0.081 32.509 32.500 -0.121 0.000 0.807 57 K HN 0.360 nan 8.250 nan 0.000 0.497 58 L N 2.435 123.518 121.223 -0.233 0.000 2.453 58 L HA 0.000 4.342 4.340 0.002 0.000 0.272 58 L C 1.163 177.940 176.870 -0.155 0.000 1.182 58 L CA -0.245 54.455 54.840 -0.234 0.000 0.858 58 L CB 0.403 42.254 42.059 -0.347 0.000 1.120 58 L HN 0.021 nan 8.230 nan 0.000 0.474 59 D N 0.643 120.970 120.400 -0.121 0.000 2.178 59 D HA -0.120 4.521 4.640 0.002 0.000 0.201 59 D C 1.902 178.154 176.300 -0.080 0.000 0.980 59 D CA 1.236 55.184 54.000 -0.086 0.000 0.842 59 D CB 0.182 40.941 40.800 -0.068 0.000 0.948 59 D HN 0.555 nan 8.370 nan 0.000 0.472 60 S N -0.178 115.467 115.700 -0.092 0.000 2.423 60 S HA -0.089 4.382 4.470 0.002 0.000 0.231 60 S C 2.130 176.685 174.600 -0.075 0.000 1.014 60 S CA 0.366 58.521 58.200 -0.074 0.000 0.965 60 S CB -0.021 63.136 63.200 -0.073 0.000 0.785 60 S HN 0.380 nan 8.310 nan 0.000 0.495 61 c N 1.387 119.927 118.600 -0.101 0.000 2.527 61 c HA 0.195 4.766 4.570 0.002 0.000 0.280 61 c C 2.072 176.114 174.090 -0.079 0.000 1.353 61 c CA -0.133 56.138 56.329 -0.097 0.000 1.749 61 c CB -0.661 41.768 42.510 -0.135 0.000 2.088 61 c HN 0.531 nan 8.230 nan 0.000 0.508 62 K N 0.788 121.142 120.400 -0.077 0.000 2.589 62 K HA 0.002 4.324 4.320 0.002 0.000 0.192 62 K C 1.490 178.064 176.600 -0.043 0.000 1.029 62 K CA 0.295 56.547 56.287 -0.059 0.000 1.031 62 K CB -0.011 32.455 32.500 -0.058 0.000 0.821 62 K HN 0.383 nan 8.250 nan 0.000 0.502 63 V N 1.079 120.968 119.914 -0.041 0.000 3.307 63 V HA 0.062 4.183 4.120 0.002 0.000 0.253 63 V C -0.083 175.997 176.094 -0.022 0.000 1.149 63 V CA 0.147 62.430 62.300 -0.029 0.000 1.112 63 V CB 0.179 31.986 31.823 -0.027 0.000 0.777 63 V HN 0.156 nan 8.190 nan 0.000 0.464 64 L N -2.032 119.175 121.223 -0.026 0.000 2.330 64 L HA 0.605 4.946 4.340 0.002 0.000 0.271 64 L C 0.899 177.758 176.870 -0.019 0.000 1.013 64 L CA 0.199 55.029 54.840 -0.018 0.000 0.816 64 L CB 0.912 42.961 42.059 -0.017 0.000 1.287 64 L HN -0.216 nan 8.230 nan 0.000 0.435 65 V N -0.129 119.780 119.914 -0.007 0.000 3.306 65 V HA 0.066 4.187 4.120 0.002 0.000 0.264 65 V C 0.374 176.468 176.094 -0.001 0.000 1.149 65 V CA 0.516 62.815 62.300 -0.002 0.000 1.143 65 V CB -0.654 31.175 31.823 0.010 0.000 0.767 65 V HN 0.905 nan 8.190 nan 0.000 0.476 66 D N 2.201 122.598 120.400 -0.005 0.000 2.434 66 D HA 0.014 4.655 4.640 0.002 0.000 0.252 66 D C -0.038 176.234 176.300 -0.047 0.000 1.185 66 D CA 0.480 54.475 54.000 -0.009 0.000 0.886 66 D CB 0.595 41.390 40.800 -0.007 0.000 1.148 66 D HN 0.457 nan 8.370 nan 0.000 0.483 67 N N 2.935 121.611 118.700 -0.040 0.000 2.524 67 N HA 0.146 4.888 4.740 0.002 0.000 0.283 67 N C -1.879 173.505 175.510 -0.209 0.000 1.142 67 N CA -1.631 51.363 53.050 -0.093 0.000 0.984 67 N CB 1.355 39.845 38.487 0.006 0.000 1.155 67 N HN -0.056 nan 8.380 nan 0.000 0.467 68 P HA -0.163 nan 4.420 nan 0.000 0.218 68 P C 0.116 177.079 177.300 -0.562 0.000 1.146 68 P CA 1.456 64.128 63.100 -0.713 0.000 0.820 68 P CB -0.024 30.877 31.700 -1.333 0.000 0.778 69 Y N -2.644 117.564 120.300 -0.154 0.000 2.490 69 Y HA 0.058 4.607 4.550 -0.002 0.000 0.285 69 Y C 2.442 178.213 175.900 -0.214 0.000 1.117 69 Y CA 1.064 59.116 58.100 -0.080 0.000 1.262 69 Y CB -0.970 37.518 38.460 0.046 0.000 1.043 69 Y HN -0.024 nan 8.280 nan 0.000 0.553 70 T N -1.198 113.333 114.554 -0.039 0.000 2.985 70 T HA 0.078 4.429 4.350 0.002 0.000 0.254 70 T C 0.256 174.904 174.700 -0.087 0.000 1.021 70 T CA -0.178 61.895 62.100 -0.045 0.000 0.957 70 T CB -0.462 68.490 68.868 0.139 0.000 1.047 70 T HN 0.052 nan 8.240 nan 0.000 0.511 71 N N 3.104 121.727 118.700 -0.129 0.000 2.416 71 N HA 0.104 4.845 4.740 0.002 0.000 0.265 71 N C -0.633 174.795 175.510 -0.137 0.000 1.195 71 N CA 0.004 53.003 53.050 -0.086 0.000 0.943 71 N CB 0.019 38.458 38.487 -0.081 0.000 1.115 71 N HN 0.242 nan 8.380 nan 0.000 0.481 72 N N 2.527 121.186 118.700 -0.069 0.000 2.530 72 N HA 0.131 4.872 4.740 0.002 0.000 0.273 72 N C -0.744 174.750 175.510 -0.026 0.000 1.173 72 N CA 0.197 53.178 53.050 -0.116 0.000 0.967 72 N CB 0.645 39.177 38.487 0.075 0.000 1.109 72 N HN 0.574 nan 8.380 nan 0.000 0.453 73 Y N -2.032 118.291 120.300 0.040 0.000 2.638 73 Y HA 0.619 5.174 4.550 0.008 0.000 0.339 73 Y C -0.563 175.417 175.900 0.134 0.000 1.084 73 Y CA -1.371 56.763 58.100 0.058 0.000 1.068 73 Y CB 0.607 39.076 38.460 0.015 0.000 1.294 73 Y HN 0.175 nan 8.280 nan 0.000 0.480 74 S N 1.427 117.387 115.700 0.434 0.000 2.475 74 S HA 0.694 5.166 4.470 0.002 0.000 0.298 74 S C -1.545 173.322 174.600 0.444 0.000 1.119 74 S CA -0.606 57.796 58.200 0.338 0.000 1.085 74 S CB 0.618 63.919 63.200 0.169 0.000 1.028 74 S HN 0.774 nan 8.310 nan 0.000 0.489 75 Y N -0.462 119.960 120.300 0.203 0.000 2.689 75 Y HA 0.776 5.325 4.550 -0.001 0.000 0.333 75 Y C -0.926 175.038 175.900 0.107 0.000 1.208 75 Y CA -1.285 56.907 58.100 0.154 0.000 1.055 75 Y CB 0.584 39.176 38.460 0.220 0.000 1.304 75 Y HN 0.600 nan 8.280 nan 0.000 0.455 76 S N 0.747 116.368 115.700 -0.132 0.000 2.569 76 S HA 0.703 5.175 4.470 0.002 0.000 0.280 76 S C -1.545 173.042 174.600 -0.021 0.000 1.111 76 S CA -0.647 57.406 58.200 -0.246 0.000 0.887 76 S CB 1.446 64.591 63.200 -0.092 0.000 1.095 76 S HN 1.405 nan 8.310 nan 0.000 0.476 77 c N 2.034 120.609 118.600 -0.043 0.000 2.379 77 c HA 0.885 5.457 4.570 0.002 0.000 0.323 77 c C -0.287 173.818 174.090 0.025 0.000 1.262 77 c CA 0.079 56.453 56.329 0.074 0.000 1.581 77 c CB 0.436 43.016 42.510 0.117 0.000 2.221 77 c HN 1.015 nan 8.230 nan 0.000 0.497 78 S N 4.831 120.551 115.700 0.034 0.000 2.649 78 S HA 0.446 4.917 4.470 0.002 0.000 0.274 78 S C -0.277 174.336 174.600 0.022 0.000 1.176 78 S CA -0.315 57.896 58.200 0.018 0.000 0.988 78 S CB 0.343 63.549 63.200 0.011 0.000 1.071 78 S HN 1.059 nan 8.310 nan 0.000 0.478 79 N N 3.443 122.154 118.700 0.018 0.000 2.727 79 N HA -0.217 4.525 4.740 0.002 0.000 0.249 79 N C -0.520 175.003 175.510 0.022 0.000 1.048 79 N CA 0.627 53.687 53.050 0.017 0.000 0.714 79 N CB -1.297 37.198 38.487 0.013 0.000 0.959 79 N HN 0.914 nan 8.380 nan 0.000 0.544 80 N N -0.624 118.094 118.700 0.029 0.000 2.725 80 N HA -0.235 4.506 4.740 0.002 0.000 0.249 80 N C -0.587 174.943 175.510 0.034 0.000 1.103 80 N CA 1.449 54.519 53.050 0.033 0.000 0.707 80 N CB -0.486 38.016 38.487 0.026 0.000 1.043 80 N HN 0.684 nan 8.380 nan 0.000 0.553 81 E N 0.473 120.696 120.200 0.039 0.000 2.199 81 E HA 0.521 4.872 4.350 0.002 0.000 0.269 81 E C -0.709 175.930 176.600 0.065 0.000 0.899 81 E CA -0.753 55.670 56.400 0.038 0.000 0.772 81 E CB 1.139 30.855 29.700 0.027 0.000 1.155 81 E HN 0.176 nan 8.360 nan 0.000 0.408 82 I N 2.966 123.576 120.570 0.068 0.000 2.359 82 I HA 0.268 4.439 4.170 0.002 0.000 0.294 82 I C -0.412 175.759 176.117 0.091 0.000 0.987 82 I CA -0.332 61.039 61.300 0.118 0.000 1.225 82 I CB 1.919 39.966 38.000 0.079 0.000 1.366 82 I HN 0.406 nan 8.210 nan 0.000 0.466 83 T N 4.767 119.403 114.554 0.136 0.000 2.890 83 T HA 0.267 4.619 4.350 0.002 0.000 0.295 83 T C -0.550 174.222 174.700 0.120 0.000 0.993 83 T CA -0.339 61.812 62.100 0.085 0.000 0.979 83 T CB 0.865 69.766 68.868 0.057 0.000 0.967 83 T HN 0.496 nan 8.240 nan 0.000 0.441 84 c N 2.796 121.430 118.600 0.056 0.000 2.527 84 c HA 0.567 5.139 4.570 0.002 0.000 0.396 84 c C 1.422 175.539 174.090 0.045 0.000 1.289 84 c CA -0.359 55.995 56.329 0.042 0.000 2.047 84 c CB 0.245 42.708 42.510 -0.078 0.000 2.568 84 c HN 0.921 nan 8.230 nan 0.000 0.573 85 S N 1.564 117.310 115.700 0.077 0.000 2.580 85 S HA 0.133 4.604 4.470 0.002 0.000 0.274 85 S C 1.295 175.916 174.600 0.035 0.000 1.329 85 S CA -0.098 58.136 58.200 0.058 0.000 1.036 85 S CB 0.717 63.965 63.200 0.078 0.000 0.919 85 S HN 0.958 nan 8.310 nan 0.000 0.515 86 S N 2.535 118.250 115.700 0.025 0.000 2.555 86 S HA 0.019 4.490 4.470 0.002 0.000 0.230 86 S C 1.240 175.854 174.600 0.023 0.000 0.978 86 S CA 0.579 58.789 58.200 0.017 0.000 0.934 86 S CB -0.258 62.949 63.200 0.012 0.000 0.766 86 S HN 0.752 nan 8.310 nan 0.000 0.533 87 E N 2.093 122.313 120.200 0.034 0.000 2.358 87 E HA 0.149 4.500 4.350 0.002 0.000 0.195 87 E C -0.089 176.538 176.600 0.045 0.000 1.010 87 E CA 0.044 56.467 56.400 0.037 0.000 0.856 87 E CB -0.408 29.318 29.700 0.043 0.000 0.795 87 E HN 0.711 nan 8.360 nan 0.000 0.504 88 N N 0.714 119.444 118.700 0.050 0.000 2.483 88 N HA 0.040 4.781 4.740 0.002 0.000 0.264 88 N C -0.381 175.150 175.510 0.034 0.000 1.197 88 N CA -0.080 53.003 53.050 0.054 0.000 0.927 88 N CB 0.441 38.955 38.487 0.045 0.000 1.065 88 N HN 0.150 nan 8.380 nan 0.000 0.461 89 N N 0.547 119.268 118.700 0.035 0.000 2.379 89 N HA 0.147 4.889 4.740 0.002 0.000 0.260 89 N C 1.201 176.721 175.510 0.017 0.000 1.254 89 N CA -0.464 52.599 53.050 0.021 0.000 0.958 89 N CB 0.572 39.070 38.487 0.018 0.000 1.208 89 N HN 0.537 nan 8.380 nan 0.000 0.532 90 A N 0.327 123.152 122.820 0.008 0.000 1.894 90 A HA -0.307 4.015 4.320 0.002 0.000 0.220 90 A C 2.375 179.968 177.584 0.014 0.000 1.237 90 A CA 2.029 54.070 52.037 0.007 0.000 0.660 90 A CB -1.453 17.538 19.000 -0.015 0.000 0.835 90 A HN 0.862 nan 8.150 nan 0.000 0.461 91 c N -0.858 117.737 118.600 -0.008 0.000 2.436 91 c HA -0.092 4.480 4.570 0.002 0.000 0.277 91 c C 2.673 176.775 174.090 0.019 0.000 1.241 91 c CA 1.711 58.031 56.329 -0.015 0.000 1.721 91 c CB -1.462 41.021 42.510 -0.045 0.000 2.043 91 c HN 0.708 nan 8.230 nan 0.000 0.472 92 E N 0.957 121.171 120.200 0.024 0.000 2.118 92 E HA -0.096 4.256 4.350 0.002 0.000 0.195 92 E C 2.311 178.888 176.600 -0.038 0.000 0.992 92 E CA 1.617 58.046 56.400 0.047 0.000 0.804 92 E CB -0.381 29.383 29.700 0.107 0.000 0.741 92 E HN 0.741 nan 8.360 nan 0.000 0.458 93 A N 0.150 122.958 122.820 -0.020 0.000 1.930 93 A HA -0.154 4.167 4.320 0.002 0.000 0.217 93 A C 2.039 179.570 177.584 -0.088 0.000 1.175 93 A CA 1.069 53.066 52.037 -0.066 0.000 0.627 93 A CB -0.708 18.283 19.000 -0.014 0.000 0.815 93 A HN 0.327 nan 8.150 nan 0.000 0.443 94 F N 0.771 120.632 119.950 -0.148 0.000 2.113 94 F HA -0.151 4.376 4.527 0.000 0.000 0.297 94 F C 2.015 177.699 175.800 -0.193 0.000 1.103 94 F CA 1.478 59.389 58.000 -0.148 0.000 1.248 94 F CB -0.017 38.910 39.000 -0.122 0.000 0.999 94 F HN 0.126 nan 8.300 nan 0.000 0.475 95 I N -0.343 120.199 120.570 -0.046 0.000 2.179 95 I HA -0.335 3.837 4.170 0.002 0.000 0.242 95 I C 2.908 178.790 176.117 -0.393 0.000 1.088 95 I CA 1.251 62.444 61.300 -0.178 0.000 1.357 95 I CB -2.048 35.864 38.000 -0.147 0.000 1.051 95 I HN 0.370 nan 8.210 nan 0.000 0.409 96 c N 1.333 119.523 118.600 -0.682 0.000 2.413 96 c HA -0.235 4.337 4.570 0.002 0.000 0.276 96 c C 2.780 176.544 174.090 -0.544 0.000 1.248 96 c CA 1.823 57.526 56.329 -1.043 0.000 1.742 96 c CB -1.408 40.523 42.510 -0.966 0.000 2.017 96 c HN 0.584 nan 8.230 nan 0.000 0.481 97 N N -0.521 117.923 118.700 -0.427 0.000 2.142 97 N HA -0.106 4.635 4.740 0.002 0.000 0.186 97 N C 1.737 177.034 175.510 -0.355 0.000 1.023 97 N CA 2.195 55.028 53.050 -0.362 0.000 0.852 97 N CB -0.485 37.766 38.487 -0.393 0.000 0.998 97 N HN 0.621 nan 8.380 nan 0.000 0.424 98 c N 0.345 118.709 118.600 -0.393 0.000 2.413 98 c HA -0.085 4.487 4.570 0.002 0.000 0.276 98 c C 2.143 176.115 174.090 -0.197 0.000 1.236 98 c CA 0.729 56.886 56.329 -0.287 0.000 1.735 98 c CB -1.047 41.344 42.510 -0.198 0.000 2.031 98 c HN 0.537 nan 8.230 nan 0.000 0.474 99 D N -0.017 120.237 120.400 -0.244 0.000 2.117 99 D HA -0.119 4.522 4.640 0.002 0.000 0.197 99 D C 2.276 178.445 176.300 -0.219 0.000 0.987 99 D CA 0.972 54.750 54.000 -0.370 0.000 0.829 99 D CB -0.544 40.090 40.800 -0.278 0.000 0.961 99 D HN 0.489 nan 8.370 nan 0.000 0.460 100 R N 0.593 120.966 120.500 -0.212 0.000 2.081 100 R HA -0.129 4.212 4.340 0.002 0.000 0.235 100 R C 1.726 177.926 176.300 -0.166 0.000 1.131 100 R CA 1.299 57.302 56.100 -0.163 0.000 0.960 100 R CB 0.018 30.224 30.300 -0.157 0.000 0.856 100 R HN 0.048 nan 8.270 nan 0.000 0.436 101 N N 0.500 119.090 118.700 -0.183 0.000 2.120 101 N HA -0.142 4.599 4.740 0.002 0.000 0.188 101 N C 1.540 176.928 175.510 -0.205 0.000 1.024 101 N CA 1.633 54.583 53.050 -0.166 0.000 0.852 101 N CB -0.416 37.976 38.487 -0.159 0.000 1.003 101 N HN 0.353 nan 8.380 nan 0.000 0.424 102 A N 0.754 123.406 122.820 -0.280 0.000 1.898 102 A HA 0.085 4.406 4.320 0.002 0.000 0.216 102 A C 2.336 179.431 177.584 -0.815 0.000 1.181 102 A CA 1.807 53.530 52.037 -0.524 0.000 0.620 102 A CB -0.887 17.699 19.000 -0.689 0.000 0.819 102 A HN 0.300 nan 8.150 nan 0.000 0.442 103 A N 0.055 122.571 122.820 -0.507 0.000 1.908 103 A HA -0.115 4.206 4.320 0.002 0.000 0.218 103 A C 2.125 179.543 177.584 -0.276 0.000 1.181 103 A CA 1.614 53.379 52.037 -0.453 0.000 0.627 103 A CB -0.622 18.256 19.000 -0.204 0.000 0.818 103 A HN 0.505 nan 8.150 nan 0.000 0.445 104 I N -1.126 119.332 120.570 -0.187 0.000 2.252 104 I HA -0.279 3.893 4.170 0.002 0.000 0.245 104 I C 2.693 178.774 176.117 -0.059 0.000 1.102 104 I CA 1.131 62.374 61.300 -0.095 0.000 1.385 104 I CB -0.483 37.471 38.000 -0.077 0.000 1.064 104 I HN 0.547 nan 8.210 nan 0.000 0.414 105 c N 1.016 119.564 118.600 -0.086 0.000 2.413 105 c HA -0.231 4.340 4.570 0.002 0.000 0.276 105 c C 2.846 177.028 174.090 0.154 0.000 1.236 105 c CA 0.759 57.098 56.329 0.016 0.000 1.735 105 c CB -1.069 41.447 42.510 0.010 0.000 2.031 105 c HN 0.428 nan 8.230 nan 0.000 0.474 106 F N 2.143 122.014 119.950 -0.131 0.000 2.120 106 F HA -0.111 4.417 4.527 0.001 0.000 0.300 106 F C 2.881 178.634 175.800 -0.078 0.000 1.095 106 F CA 1.844 59.733 58.000 -0.185 0.000 1.249 106 F CB -1.548 37.137 39.000 -0.524 0.000 0.995 106 F HN 0.426 nan 8.300 nan 0.000 0.480 107 S N -0.966 114.808 115.700 0.123 0.000 2.515 107 S HA -0.062 4.409 4.470 0.002 0.000 0.231 107 S C 1.542 176.190 174.600 0.080 0.000 0.987 107 S CA 0.521 58.774 58.200 0.087 0.000 0.936 107 S CB -0.163 63.060 63.200 0.038 0.000 0.766 107 S HN 0.189 nan 8.310 nan 0.000 0.528 108 K N 1.304 121.752 120.400 0.079 0.000 2.355 108 K HA 0.323 4.644 4.320 0.002 0.000 0.198 108 K C 0.697 177.340 176.600 0.073 0.000 1.039 108 K CA 0.270 56.595 56.287 0.063 0.000 1.075 108 K CB 0.785 33.311 32.500 0.043 0.000 0.870 108 K HN 0.550 nan 8.250 nan 0.000 0.540 109 V N -0.256 119.716 119.914 0.096 0.000 2.994 109 V HA 0.607 4.728 4.120 0.002 0.000 0.318 109 V C -2.669 173.491 176.094 0.111 0.000 1.085 109 V CA -2.482 59.873 62.300 0.092 0.000 0.998 109 V CB 1.195 33.070 31.823 0.087 0.000 1.063 109 V HN -0.147 nan 8.190 nan 0.000 0.447 110 P HA 0.305 nan 4.420 nan 0.000 0.274 110 P C -1.681 175.715 177.300 0.159 0.000 1.231 110 P CA 0.102 63.277 63.100 0.125 0.000 0.790 110 P CB 0.126 31.886 31.700 0.100 0.000 0.951 111 Y N 2.051 122.383 120.300 0.053 0.000 2.334 111 Y HA 0.330 4.881 4.550 0.002 0.000 0.336 111 Y C -0.371 175.597 175.900 0.112 0.000 0.960 111 Y CA -0.571 57.556 58.100 0.046 0.000 1.164 111 Y CB 0.740 39.173 38.460 -0.045 0.000 1.155 111 Y HN 0.256 nan 8.280 nan 0.000 0.478 112 N N 7.215 125.912 118.700 -0.004 0.000 2.546 112 N HA 0.140 4.882 4.740 0.002 0.000 0.238 112 N C 0.451 175.869 175.510 -0.153 0.000 0.984 112 N CA -0.283 52.747 53.050 -0.033 0.000 0.935 112 N CB 1.512 39.955 38.487 -0.073 0.000 1.122 112 N HN 0.758 nan 8.380 nan 0.000 0.510 113 K N 1.211 121.607 120.400 -0.006 0.000 2.211 113 K HA -0.177 4.145 4.320 0.002 0.000 0.204 113 K C 0.715 177.227 176.600 -0.147 0.000 1.047 113 K CA 1.333 57.631 56.287 0.017 0.000 0.935 113 K CB 0.267 32.827 32.500 0.100 0.000 0.728 113 K HN 0.404 nan 8.250 nan 0.000 0.452 114 E N -0.139 119.907 120.200 -0.257 0.000 2.265 114 E HA -0.154 4.197 4.350 0.002 0.000 0.196 114 E C 1.267 177.639 176.600 -0.380 0.000 0.996 114 E CA 0.985 57.193 56.400 -0.321 0.000 0.832 114 E CB -0.078 29.381 29.700 -0.402 0.000 0.756 114 E HN 0.366 nan 8.360 nan 0.000 0.491 115 H N 0.028 118.872 119.070 -0.376 0.000 2.539 115 H HA 0.181 4.739 4.556 0.002 0.000 0.269 115 H C 0.263 175.166 175.328 -0.707 0.000 0.980 115 H CA 0.171 55.865 56.048 -0.591 0.000 1.152 115 H CB 0.259 29.504 29.762 -0.862 0.000 1.407 115 H HN -0.101 nan 8.280 nan 0.000 0.564 116 K N 1.437 121.608 120.400 -0.382 0.000 2.350 116 K HA -0.003 4.318 4.320 0.002 0.000 0.279 116 K C 0.451 176.984 176.600 -0.112 0.000 1.027 116 K CA 0.001 56.175 56.287 -0.189 0.000 0.969 116 K CB 0.264 32.753 32.500 -0.019 0.000 0.954 116 K HN 0.435 nan 8.250 nan 0.000 0.474 117 N N 0.779 119.442 118.700 -0.061 0.000 2.727 117 N HA -0.271 4.471 4.740 0.002 0.000 0.249 117 N C -0.340 175.136 175.510 -0.058 0.000 1.048 117 N CA -0.044 52.983 53.050 -0.038 0.000 0.714 117 N CB -0.927 37.547 38.487 -0.022 0.000 0.959 117 N HN 0.321 nan 8.380 nan 0.000 0.544 118 L N 1.068 122.239 121.223 -0.087 0.000 2.514 118 L HA 0.065 4.406 4.340 0.002 0.000 0.280 118 L C 0.570 177.408 176.870 -0.053 0.000 1.223 118 L CA 0.378 55.172 54.840 -0.077 0.000 0.864 118 L CB 0.485 42.480 42.059 -0.106 0.000 1.118 118 L HN 0.065 nan 8.230 nan 0.000 0.494 119 D N 4.364 124.739 120.400 -0.042 0.000 2.371 119 D HA -0.002 4.639 4.640 0.002 0.000 0.256 119 D C 1.042 177.319 176.300 -0.038 0.000 1.193 119 D CA -0.142 53.838 54.000 -0.033 0.000 0.881 119 D CB 0.813 41.598 40.800 -0.026 0.000 1.143 119 D HN 0.491 nan 8.370 nan 0.000 0.473 120 M N 3.306 122.884 119.600 -0.037 0.000 2.623 120 M HA -0.143 4.339 4.480 0.002 0.000 0.258 120 M C 1.491 177.769 176.300 -0.037 0.000 1.067 120 M CA 0.876 56.150 55.300 -0.043 0.000 1.068 120 M CB -0.726 31.851 32.600 -0.039 0.000 1.409 120 M HN 0.322 nan 8.290 nan 0.000 0.504 121 K N 1.191 121.574 120.400 -0.029 0.000 2.211 121 K HA -0.101 4.220 4.320 0.002 0.000 0.203 121 K C 1.050 177.636 176.600 -0.023 0.000 1.050 121 K CA 1.182 57.456 56.287 -0.022 0.000 0.945 121 K CB -0.087 32.402 32.500 -0.018 0.000 0.732 121 K HN 0.344 nan 8.250 nan 0.000 0.451 122 N N -1.133 117.550 118.700 -0.029 0.000 2.398 122 N HA 0.060 4.801 4.740 0.002 0.000 0.188 122 N C -0.511 174.980 175.510 -0.033 0.000 1.122 122 N CA 0.118 53.151 53.050 -0.028 0.000 0.866 122 N CB 0.223 38.691 38.487 -0.032 0.000 0.970 122 N HN 0.088 nan 8.380 nan 0.000 0.462 123 c N 0.000 118.575 118.600 -0.042 0.000 2.653 123 c HA 0.000 4.571 4.570 0.002 0.000 0.325 123 c CA 0.000 56.297 56.329 -0.054 0.000 1.963 123 c CB 0.000 42.450 42.510 -0.101 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568