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 3l30_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 2 L N 1.301 122.700 121.223 0.293 0.000 1.997 2 L HA -0.145 4.196 4.340 0.001 0.000 0.216 2 L C 2.480 179.456 176.870 0.177 0.000 1.074 2 L CA 3.505 58.473 54.840 0.213 0.000 0.763 2 L CB -0.615 41.381 42.059 -0.105 0.000 0.890 2 L HN 1.011 nan 8.230 nan 0.000 0.434 3 W N -0.241 121.100 121.300 0.068 0.000 2.350 3 W HA -0.247 4.413 4.660 0.001 0.000 0.289 3 W C 1.749 178.312 176.519 0.073 0.000 1.215 3 W CA 1.231 58.608 57.345 0.053 0.000 1.236 3 W CB -1.260 28.220 29.460 0.035 0.000 1.130 3 W HN 0.397 nan 8.180 nan 0.000 0.541 4 Q N -0.478 118.890 119.800 -0.719 0.000 2.245 4 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 4 Q C 2.165 178.008 176.000 -0.261 0.000 0.955 4 Q CA 1.215 56.533 55.803 -0.808 0.000 0.870 4 Q CB -0.607 27.414 28.738 -1.195 0.000 0.945 4 Q HN 0.169 nan 8.270 nan 0.000 0.461 5 F N 1.987 121.821 119.950 -0.194 0.000 2.113 5 F HA -0.086 4.442 4.527 0.001 0.000 0.297 5 F C 2.026 177.781 175.800 -0.076 0.000 1.103 5 F CA 1.318 59.270 58.000 -0.080 0.000 1.248 5 F CB -0.120 38.942 39.000 0.104 0.000 0.999 5 F HN -0.142 nan 8.300 nan 0.000 0.475 6 R N -0.559 119.907 120.500 -0.058 0.000 2.091 6 R HA -0.178 4.163 4.340 0.001 0.000 0.238 6 R C 2.609 178.874 176.300 -0.058 0.000 1.136 6 R CA 1.640 57.671 56.100 -0.114 0.000 0.959 6 R CB -0.749 29.575 30.300 0.039 0.000 0.856 6 R HN 0.350 nan 8.270 nan 0.000 0.437 7 S N 0.108 115.818 115.700 0.017 0.000 2.406 7 S HA -0.070 4.400 4.470 0.001 0.000 0.228 7 S C 1.965 176.596 174.600 0.052 0.000 1.020 7 S CA 0.696 58.951 58.200 0.092 0.000 0.965 7 S CB 0.052 63.386 63.200 0.223 0.000 0.798 7 S HN 0.205 nan 8.310 nan 0.000 0.488 8 M N 0.463 120.017 119.600 -0.077 0.000 2.159 8 M HA -0.034 4.447 4.480 0.001 0.000 0.263 8 M C 1.963 178.211 176.300 -0.086 0.000 1.063 8 M CA 1.468 56.716 55.300 -0.085 0.000 1.110 8 M CB -0.463 32.056 32.600 -0.136 0.000 1.374 8 M HN 0.396 nan 8.290 nan 0.000 0.411 9 I N -0.149 120.315 120.570 -0.176 0.000 2.315 9 I HA -0.275 3.896 4.170 0.001 0.000 0.248 9 I C 2.414 178.502 176.117 -0.048 0.000 1.117 9 I CA 1.088 62.274 61.300 -0.190 0.000 1.404 9 I CB -0.265 37.550 38.000 -0.309 0.000 1.071 9 I HN 0.174 nan 8.210 nan 0.000 0.419 10 K N 0.453 120.845 120.400 -0.013 0.000 2.167 10 K HA -0.135 4.185 4.320 0.001 0.000 0.203 10 K C 2.158 178.780 176.600 0.037 0.000 1.052 10 K CA 1.135 57.438 56.287 0.027 0.000 0.956 10 K CB -0.633 31.886 32.500 0.030 0.000 0.735 10 K HN 0.372 nan 8.250 nan 0.000 0.451 11 c N 0.015 118.644 118.600 0.048 0.000 2.432 11 c HA 0.094 4.665 4.570 0.001 0.000 0.277 11 c C 2.599 176.708 174.090 0.033 0.000 1.249 11 c CA 1.334 57.698 56.329 0.059 0.000 1.725 11 c CB -1.134 41.438 42.510 0.104 0.000 2.028 11 c HN 0.573 nan 8.230 nan 0.000 0.477 12 A N -0.431 122.396 122.820 0.011 0.000 2.016 12 A HA 0.305 4.626 4.320 0.001 0.000 0.217 12 A C 0.980 178.576 177.584 0.019 0.000 1.162 12 A CA 1.024 53.063 52.037 0.003 0.000 0.662 12 A CB -0.310 18.672 19.000 -0.030 0.000 0.812 12 A HN 0.667 nan 8.150 nan 0.000 0.450 13 I N 0.023 120.612 120.570 0.031 0.000 2.714 13 I HA 0.218 4.388 4.170 0.001 0.000 0.276 13 I C -2.072 174.072 176.117 0.045 0.000 1.196 13 I CA -1.615 59.716 61.300 0.052 0.000 1.068 13 I CB 2.030 40.091 38.000 0.102 0.000 1.291 13 I HN -0.026 nan 8.210 nan 0.000 0.530 14 P HA -0.125 nan 4.420 nan 0.000 0.221 14 P C 1.355 178.665 177.300 0.017 0.000 1.145 14 P CA 1.076 64.190 63.100 0.024 0.000 0.795 14 P CB 0.225 31.937 31.700 0.019 0.000 0.775 15 G N -0.223 108.586 108.800 0.015 0.000 3.279 15 G HA2 0.104 4.065 3.960 0.001 0.000 0.230 15 G HA3 0.104 4.065 3.960 0.001 0.000 0.230 15 G C 0.258 175.155 174.900 -0.004 0.000 1.230 15 G CA 0.035 45.135 45.100 0.000 0.000 0.891 15 G HN 0.438 nan 8.290 nan 0.000 0.518 16 S N -1.586 114.126 115.700 0.020 0.000 2.537 16 S HA 0.474 4.945 4.470 0.001 0.000 0.301 16 S C -0.884 173.757 174.600 0.067 0.000 1.092 16 S CA -0.922 57.302 58.200 0.041 0.000 1.048 16 S CB 1.811 65.098 63.200 0.145 0.000 1.053 16 S HN 0.329 nan 8.310 nan 0.000 0.501 17 H N 2.918 121.964 119.070 -0.041 0.000 2.700 17 H HA 0.369 4.926 4.556 0.001 0.000 0.269 17 H C -2.144 173.189 175.328 0.009 0.000 1.222 17 H CA -2.439 53.598 56.048 -0.019 0.000 1.254 17 H CB 0.891 30.628 29.762 -0.041 0.000 1.413 17 H HN 0.431 nan 8.280 nan 0.000 0.507 18 P HA -0.251 nan 4.420 nan 0.000 0.215 18 P C 1.585 179.065 177.300 0.300 0.000 1.157 18 P CA 0.638 63.951 63.100 0.354 0.000 0.874 18 P CB 0.288 32.087 31.700 0.164 0.000 0.790 19 L N -1.184 120.218 121.223 0.298 0.000 2.056 19 L HA -0.057 4.283 4.340 0.001 0.000 0.207 19 L C 2.270 179.108 176.870 -0.052 0.000 1.078 19 L CA 1.847 56.766 54.840 0.131 0.000 0.749 19 L CB -1.551 40.597 42.059 0.148 0.000 0.901 19 L HN -0.065 nan 8.230 nan 0.000 0.433 20 M N -1.091 118.322 119.600 -0.312 0.000 2.132 20 M HA -0.190 4.291 4.480 0.001 0.000 0.263 20 M C 1.498 177.677 176.300 -0.200 0.000 1.065 20 M CA 2.010 57.094 55.300 -0.360 0.000 1.122 20 M CB -0.178 32.073 32.600 -0.582 0.000 1.365 20 M HN 0.258 nan 8.290 nan 0.000 0.411 21 D N -0.468 119.786 120.400 -0.243 0.000 2.149 21 D HA -0.022 4.619 4.640 0.001 0.000 0.206 21 D C 1.458 177.426 176.300 -0.554 0.000 0.967 21 D CA 1.426 55.105 54.000 -0.534 0.000 0.848 21 D CB -0.106 40.096 40.800 -0.997 0.000 0.998 21 D HN 0.398 nan 8.370 nan 0.000 0.474 22 F N 0.143 120.100 119.950 0.011 0.000 2.717 22 F HA 0.154 4.681 4.527 0.001 0.000 0.297 22 F C 1.012 176.827 175.800 0.024 0.000 1.113 22 F CA -0.519 57.444 58.000 -0.061 0.000 1.319 22 F CB -0.109 38.760 39.000 -0.217 0.000 1.097 22 F HN -0.210 nan 8.300 nan 0.000 0.595 23 N N 1.608 120.412 118.700 0.173 0.000 2.497 23 N HA -0.054 4.686 4.740 0.001 0.000 0.271 23 N C -0.443 175.139 175.510 0.120 0.000 1.142 23 N CA 0.285 53.419 53.050 0.140 0.000 0.965 23 N CB 0.214 38.757 38.487 0.094 0.000 1.077 23 N HN 0.092 nan 8.380 nan 0.000 0.462 24 N N 1.708 120.481 118.700 0.121 0.000 2.727 24 N HA -0.270 4.471 4.740 0.001 0.000 0.251 24 N C -1.699 173.881 175.510 0.115 0.000 1.040 24 N CA 0.702 53.805 53.050 0.089 0.000 0.712 24 N CB -1.853 36.661 38.487 0.045 0.000 0.912 24 N HN 0.533 nan 8.380 nan 0.000 0.545 25 Y N 0.323 120.636 120.300 0.021 0.000 2.352 25 Y HA 0.564 5.115 4.550 0.002 0.000 0.339 25 Y C 1.255 177.158 175.900 0.006 0.000 0.992 25 Y CA 0.745 58.843 58.100 -0.003 0.000 1.100 25 Y CB 0.878 39.325 38.460 -0.022 0.000 1.192 25 Y HN 0.465 nan 8.280 nan 0.000 0.458 26 G N 2.912 111.529 108.800 -0.305 0.000 2.564 26 G HA2 -0.326 3.634 3.960 0.001 0.000 0.273 26 G HA3 -0.326 3.634 3.960 0.001 0.000 0.273 26 G C 0.666 175.530 174.900 -0.060 0.000 1.242 26 G CA 0.061 45.042 45.100 -0.199 0.000 0.951 26 G HN 0.887 nan 8.290 nan 0.000 0.564 27 c N -1.534 117.063 118.600 -0.006 0.000 2.674 27 c HA 0.440 5.011 4.570 0.001 0.000 0.276 27 c C 1.984 175.877 174.090 -0.328 0.000 1.300 27 c CA 1.331 57.590 56.329 -0.115 0.000 1.732 27 c CB -0.912 41.565 42.510 -0.056 0.000 2.076 27 c HN 0.500 nan 8.230 nan 0.000 0.548 28 Y N -1.128 119.220 120.300 0.081 0.000 2.467 28 Y HA 0.240 4.790 4.550 0.001 0.000 0.259 28 Y C 1.404 177.393 175.900 0.148 0.000 1.084 28 Y CA -0.249 57.916 58.100 0.108 0.000 1.275 28 Y CB -0.080 38.445 38.460 0.108 0.000 1.208 28 Y HN 0.085 nan 8.280 nan 0.000 0.511 29 c N 2.482 121.245 118.600 0.272 0.000 2.520 29 c HA 0.663 5.234 4.570 0.001 0.000 0.369 29 c C 1.000 175.209 174.090 0.199 0.000 1.244 29 c CA 0.108 56.590 56.329 0.256 0.000 1.677 29 c CB -1.496 41.164 42.510 0.251 0.000 2.324 29 c HN 0.677 nan 8.230 nan 0.000 0.557 30 G N 2.747 111.668 108.800 0.200 0.000 2.326 30 G HA2 0.263 4.224 3.960 0.001 0.000 0.413 30 G HA3 0.263 4.224 3.960 0.001 0.000 0.413 30 G C -1.179 173.801 174.900 0.134 0.000 1.444 30 G CA -1.088 44.094 45.100 0.137 0.000 1.002 30 G HN 0.721 nan 8.290 nan 0.000 0.649 31 L N 1.809 123.093 121.223 0.102 0.000 2.559 31 L HA 0.493 4.834 4.340 0.001 0.000 0.274 31 L C 1.584 178.494 176.870 0.068 0.000 1.205 31 L CA 2.735 57.635 54.840 0.100 0.000 0.907 31 L CB 0.122 42.225 42.059 0.074 0.000 1.153 31 L HN 2.806 nan 8.230 nan 0.000 0.490 32 G N 3.178 112.029 108.800 0.085 0.000 2.582 32 G HA2 0.213 4.174 3.960 0.001 0.000 0.288 32 G HA3 0.213 4.174 3.960 0.001 0.000 0.288 32 G C 0.228 175.120 174.900 -0.014 0.000 1.247 32 G CA -0.136 44.995 45.100 0.052 0.000 0.972 32 G HN 2.107 nan 8.290 nan 0.000 0.557 33 G N -2.547 106.161 108.800 -0.154 0.000 2.339 33 G HA2 0.716 4.676 3.960 0.001 0.000 0.302 33 G HA3 0.716 4.676 3.960 0.001 0.000 0.302 33 G C -0.580 174.036 174.900 -0.473 0.000 1.425 33 G CA 0.922 45.670 45.100 -0.587 0.000 0.899 33 G HN 2.781 nan 8.290 nan 0.000 0.619 34 S N -1.102 114.211 115.700 -0.645 0.000 2.588 34 S HA 0.963 5.433 4.470 0.001 0.000 0.269 34 S C 0.713 175.288 174.600 -0.041 0.000 1.157 34 S CA 0.533 58.622 58.200 -0.185 0.000 0.824 34 S CB 1.306 64.442 63.200 -0.106 0.000 1.126 34 S HN 2.983 nan 8.310 nan 0.000 0.464 35 G N 1.121 109.982 108.800 0.101 0.000 2.575 35 G HA2 -0.089 3.872 3.960 0.001 0.000 0.267 35 G HA3 -0.089 3.872 3.960 0.001 0.000 0.267 35 G C -0.194 174.857 174.900 0.252 0.000 1.264 35 G CA 0.040 45.220 45.100 0.132 0.000 0.935 35 G HN 1.560 nan 8.290 nan 0.000 0.568 36 T N 4.218 118.880 114.554 0.179 0.000 2.829 36 T HA 0.633 4.984 4.350 0.001 0.000 0.282 36 T C -1.982 172.829 174.700 0.185 0.000 0.990 36 T CA -0.347 61.845 62.100 0.154 0.000 1.028 36 T CB 1.901 70.812 68.868 0.072 0.000 0.951 36 T HN 0.639 nan 8.240 nan 0.000 0.460 37 P HA 0.045 nan 4.420 nan 0.000 0.267 37 P C 1.054 178.383 177.300 0.048 0.000 1.200 37 P CA -0.200 62.997 63.100 0.162 0.000 0.772 37 P CB 0.574 32.315 31.700 0.069 0.000 0.855 38 V N -1.602 118.296 119.914 -0.026 0.000 3.052 38 V HA 0.079 4.200 4.120 0.001 0.000 0.254 38 V C 0.501 176.535 176.094 -0.100 0.000 1.100 38 V CA 1.172 63.365 62.300 -0.179 0.000 1.112 38 V CB -1.025 30.467 31.823 -0.552 0.000 0.738 38 V HN 0.616 nan 8.190 nan 0.000 0.469 39 D N -1.745 118.669 120.400 0.023 0.000 2.759 39 D HA 0.220 4.860 4.640 0.001 0.000 0.321 39 D C 0.602 176.965 176.300 0.104 0.000 1.267 39 D CA -0.342 53.721 54.000 0.104 0.000 0.933 39 D CB 0.697 41.627 40.800 0.216 0.000 1.431 39 D HN -0.022 nan 8.370 nan 0.000 0.504 40 E N -0.813 119.445 120.200 0.096 0.000 2.077 40 E HA -0.100 4.251 4.350 0.001 0.000 0.193 40 E C 1.804 178.460 176.600 0.093 0.000 0.989 40 E CA 0.800 57.249 56.400 0.081 0.000 0.800 40 E CB -0.093 29.649 29.700 0.070 0.000 0.746 40 E HN 0.320 nan 8.360 nan 0.000 0.452 41 L N 1.923 123.197 121.223 0.087 0.000 1.990 41 L HA -0.233 4.108 4.340 0.001 0.000 0.213 41 L C 1.934 178.838 176.870 0.056 0.000 1.072 41 L CA 2.120 56.964 54.840 0.007 0.000 0.755 41 L CB -0.619 41.325 42.059 -0.192 0.000 0.889 41 L HN 0.021 nan 8.230 nan 0.000 0.432 42 D N -0.952 119.561 120.400 0.189 0.000 2.182 42 D HA -0.247 4.394 4.640 0.001 0.000 0.201 42 D C 2.286 178.691 176.300 0.175 0.000 0.986 42 D CA 0.974 55.120 54.000 0.243 0.000 0.847 42 D CB -0.027 40.917 40.800 0.240 0.000 0.942 42 D HN 0.220 nan 8.370 nan 0.000 0.467 43 R N -0.196 120.370 120.500 0.111 0.000 2.119 43 R HA 0.060 4.401 4.340 0.001 0.000 0.222 43 R C 2.168 178.513 176.300 0.075 0.000 1.088 43 R CA 1.047 57.173 56.100 0.043 0.000 0.984 43 R CB -1.058 29.259 30.300 0.028 0.000 0.884 43 R HN 0.210 nan 8.270 nan 0.000 0.447 44 c N -0.641 118.047 118.600 0.146 0.000 2.413 44 c HA -0.141 4.430 4.570 0.001 0.000 0.276 44 c C 2.827 177.099 174.090 0.303 0.000 1.248 44 c CA 0.965 57.433 56.329 0.232 0.000 1.742 44 c CB -1.210 41.544 42.510 0.407 0.000 2.017 44 c HN 0.642 nan 8.230 nan 0.000 0.481 45 c N 0.017 118.818 118.600 0.335 0.000 2.446 45 c HA -0.104 4.467 4.570 0.001 0.000 0.277 45 c C 2.690 176.938 174.090 0.264 0.000 1.275 45 c CA 1.182 57.733 56.329 0.369 0.000 1.727 45 c CB -1.385 41.334 42.510 0.347 0.000 2.010 45 c HN 0.684 nan 8.230 nan 0.000 0.486 46 E N 0.785 121.044 120.200 0.098 0.000 2.058 46 E HA -0.222 4.129 4.350 0.001 0.000 0.194 46 E C 1.927 178.480 176.600 -0.078 0.000 0.997 46 E CA 1.949 58.224 56.400 -0.210 0.000 0.801 46 E CB -0.183 29.044 29.700 -0.789 0.000 0.746 46 E HN 0.574 nan 8.360 nan 0.000 0.450 47 T N 0.533 115.071 114.554 -0.025 0.000 2.685 47 T HA -0.250 4.100 4.350 0.001 0.000 0.268 47 T C 1.678 176.400 174.700 0.036 0.000 1.034 47 T CA 1.634 63.735 62.100 0.001 0.000 1.149 47 T CB -0.612 68.261 68.868 0.008 0.000 0.860 47 T HN 0.384 nan 8.240 nan 0.000 0.449 48 H N 1.108 120.155 119.070 -0.038 0.000 2.321 48 H HA -0.116 4.441 4.556 0.001 0.000 0.300 48 H C 1.826 177.074 175.328 -0.133 0.000 1.087 48 H CA 1.785 57.756 56.048 -0.128 0.000 1.319 48 H CB -0.109 29.558 29.762 -0.158 0.000 1.379 48 H HN 0.257 nan 8.280 nan 0.000 0.501 49 D N 0.382 120.783 120.400 0.002 0.000 2.104 49 D HA -0.146 4.495 4.640 0.001 0.000 0.194 49 D C 1.946 178.249 176.300 0.004 0.000 0.994 49 D CA 0.955 54.948 54.000 -0.013 0.000 0.830 49 D CB -0.376 40.515 40.800 0.152 0.000 0.959 49 D HN 0.405 nan 8.370 nan 0.000 0.452 50 N N -0.123 118.585 118.700 0.014 0.000 2.244 50 N HA -0.104 4.636 4.740 0.001 0.000 0.183 50 N C 1.879 177.425 175.510 0.059 0.000 1.016 50 N CA 0.318 53.386 53.050 0.030 0.000 0.866 50 N CB -0.746 37.746 38.487 0.008 0.000 0.980 50 N HN 0.231 nan 8.380 nan 0.000 0.430 51 c N 0.490 119.115 118.600 0.042 0.000 2.429 51 c HA -0.120 4.451 4.570 0.001 0.000 0.277 51 c C 2.406 176.628 174.090 0.220 0.000 1.262 51 c CA 0.434 56.828 56.329 0.108 0.000 1.733 51 c CB -1.295 41.204 42.510 -0.018 0.000 2.010 51 c HN 0.349 nan 8.230 nan 0.000 0.483 52 Y N 0.970 121.145 120.300 -0.208 0.000 2.181 52 Y HA -0.089 4.461 4.550 0.001 0.000 0.288 52 Y C 2.721 178.555 175.900 -0.110 0.000 1.146 52 Y CA 1.756 59.712 58.100 -0.239 0.000 1.164 52 Y CB -0.887 37.319 38.460 -0.423 0.000 0.982 52 Y HN 0.351 nan 8.280 nan 0.000 0.515 53 R N 0.528 121.080 120.500 0.086 0.000 2.083 53 R HA -0.193 4.148 4.340 0.001 0.000 0.237 53 R C 1.577 177.889 176.300 0.019 0.000 1.137 53 R CA 2.135 58.265 56.100 0.049 0.000 0.951 53 R CB -0.352 29.981 30.300 0.054 0.000 0.851 53 R HN 0.267 nan 8.270 nan 0.000 0.434 54 D N 0.334 120.760 120.400 0.043 0.000 2.104 54 D HA -0.160 4.481 4.640 0.001 0.000 0.194 54 D C 1.769 177.935 176.300 -0.223 0.000 0.994 54 D CA 1.647 55.639 54.000 -0.014 0.000 0.830 54 D CB -0.393 40.492 40.800 0.141 0.000 0.959 54 D HN 0.404 nan 8.370 nan 0.000 0.452 55 A N 0.812 123.469 122.820 -0.271 0.000 1.940 55 A HA -0.219 4.102 4.320 0.001 0.000 0.219 55 A C 2.050 179.586 177.584 -0.079 0.000 1.176 55 A CA 1.620 53.404 52.037 -0.421 0.000 0.631 55 A CB -0.452 18.424 19.000 -0.206 0.000 0.814 55 A HN 0.155 nan 8.150 nan 0.000 0.446 56 K N -0.449 119.950 120.400 -0.001 0.000 2.362 56 K HA -0.056 4.265 4.320 0.001 0.000 0.200 56 K C 1.029 177.612 176.600 -0.028 0.000 1.046 56 K CA 1.295 57.621 56.287 0.066 0.000 0.952 56 K CB -0.190 32.346 32.500 0.060 0.000 0.753 56 K HN 0.633 nan 8.250 nan 0.000 0.466 57 N N 0.160 118.812 118.700 -0.080 0.000 2.336 57 N HA 0.064 4.805 4.740 0.001 0.000 0.189 57 N C -0.667 174.764 175.510 -0.132 0.000 1.113 57 N CA -0.187 52.810 53.050 -0.089 0.000 0.858 57 N CB 0.272 38.718 38.487 -0.067 0.000 0.970 57 N HN -0.018 nan 8.380 nan 0.000 0.471 58 L N 1.477 122.583 121.223 -0.195 0.000 2.485 58 L HA -0.002 4.338 4.340 0.001 0.000 0.279 58 L C 1.380 178.147 176.870 -0.172 0.000 1.124 58 L CA -0.277 54.432 54.840 -0.217 0.000 0.888 58 L CB 0.460 42.331 42.059 -0.313 0.000 1.217 58 L HN 0.131 nan 8.230 nan 0.000 0.464 59 D N 1.580 121.902 120.400 -0.130 0.000 2.191 59 D HA -0.227 4.414 4.640 0.001 0.000 0.195 59 D C 1.783 178.006 176.300 -0.129 0.000 1.003 59 D CA 2.024 55.959 54.000 -0.109 0.000 0.867 59 D CB 0.374 41.125 40.800 -0.082 0.000 0.926 59 D HN 0.625 nan 8.370 nan 0.000 0.450 60 S N -1.489 114.125 115.700 -0.144 0.000 2.522 60 S HA 0.015 4.485 4.470 0.001 0.000 0.227 60 S C 1.036 175.507 174.600 -0.214 0.000 0.986 60 S CA -0.120 57.991 58.200 -0.149 0.000 0.929 60 S CB -0.265 62.861 63.200 -0.123 0.000 0.769 60 S HN 0.251 nan 8.310 nan 0.000 0.529 61 c N 3.114 121.532 118.600 -0.303 0.000 2.319 61 c HA 0.582 5.153 4.570 0.001 0.000 0.323 61 c C 0.039 173.756 174.090 -0.623 0.000 1.277 61 c CA -1.112 54.892 56.329 -0.542 0.000 1.517 61 c CB 0.638 42.753 42.510 -0.659 0.000 2.206 61 c HN 0.259 nan 8.230 nan 0.000 0.486 62 K N 3.484 123.530 120.400 -0.590 0.000 2.540 62 K HA 0.321 4.642 4.320 0.001 0.000 0.218 62 K C -0.789 175.596 176.600 -0.358 0.000 1.017 62 K CA -0.184 55.868 56.287 -0.391 0.000 1.029 62 K CB 0.775 33.157 32.500 -0.196 0.000 1.348 62 K HN 0.533 nan 8.250 nan 0.000 0.508 63 F N 1.221 121.145 119.950 -0.043 0.000 2.553 63 F HA 0.010 4.537 4.527 0.001 0.000 0.356 63 F C 1.271 177.070 175.800 -0.001 0.000 1.142 63 F CA -0.741 57.244 58.000 -0.026 0.000 1.322 63 F CB 0.135 39.108 39.000 -0.046 0.000 1.126 63 F HN 0.256 nan 8.300 nan 0.000 0.599 64 L N 4.178 125.529 121.223 0.214 0.000 2.559 64 L HA 0.024 4.365 4.340 0.001 0.000 0.282 64 L C 0.893 177.848 176.870 0.141 0.000 1.232 64 L CA 0.438 55.362 54.840 0.139 0.000 0.885 64 L CB 0.119 42.252 42.059 0.123 0.000 1.131 64 L HN 0.703 nan 8.230 nan 0.000 0.498 65 V N 1.268 121.243 119.914 0.103 0.000 2.888 65 V HA -0.352 3.769 4.120 0.001 0.000 0.152 65 V C 0.740 176.899 176.094 0.108 0.000 0.471 65 V CA 1.524 63.880 62.300 0.093 0.000 1.184 65 V CB -2.704 29.171 31.823 0.087 0.000 1.371 65 V HN 1.158 nan 8.190 nan 0.000 1.055 66 D N -0.879 119.600 120.400 0.133 0.000 2.945 66 D HA -0.177 4.463 4.640 0.001 0.000 0.225 66 D C -0.179 176.209 176.300 0.147 0.000 1.158 66 D CA 1.531 55.621 54.000 0.149 0.000 0.805 66 D CB -1.035 39.824 40.800 0.097 0.000 1.098 66 D HN 1.107 nan 8.370 nan 0.000 0.426 67 N N -0.688 118.097 118.700 0.142 0.000 2.448 67 N HA 0.361 5.102 4.740 0.001 0.000 0.279 67 N C -2.298 173.154 175.510 -0.096 0.000 1.025 67 N CA -2.073 51.022 53.050 0.075 0.000 0.898 67 N CB 1.875 40.455 38.487 0.156 0.000 1.303 67 N HN -0.224 nan 8.380 nan 0.000 0.495 68 P HA 0.010 nan 4.420 nan 0.000 0.230 68 P C 0.576 177.560 177.300 -0.527 0.000 1.158 68 P CA 0.705 63.124 63.100 -1.135 0.000 0.769 68 P CB 0.044 30.738 31.700 -1.676 0.000 0.807 69 Y N 0.068 120.333 120.300 -0.057 0.000 2.497 69 Y HA -0.119 4.431 4.550 0.001 0.000 0.292 69 Y C 2.210 178.136 175.900 0.042 0.000 1.137 69 Y CA 1.438 59.596 58.100 0.096 0.000 1.285 69 Y CB -1.488 37.081 38.460 0.180 0.000 0.991 69 Y HN 0.103 nan 8.280 nan 0.000 0.556 70 T N -2.817 111.836 114.554 0.165 0.000 3.113 70 T HA -0.016 4.335 4.350 0.001 0.000 0.256 70 T C 0.540 175.313 174.700 0.121 0.000 1.131 70 T CA 0.125 62.318 62.100 0.155 0.000 1.074 70 T CB -0.139 68.819 68.868 0.151 0.000 0.944 70 T HN 0.120 nan 8.240 nan 0.000 0.516 71 E N 1.986 122.219 120.200 0.056 0.000 2.115 71 E HA 0.424 4.775 4.350 0.001 0.000 0.282 71 E C -0.950 175.648 176.600 -0.003 0.000 0.987 71 E CA -0.418 56.034 56.400 0.085 0.000 0.797 71 E CB 0.909 30.676 29.700 0.112 0.000 1.086 71 E HN 0.208 nan 8.360 nan 0.000 0.397 72 S N 4.191 119.890 115.700 -0.002 0.000 2.554 72 S HA 0.504 4.974 4.470 0.001 0.000 0.278 72 S C -0.806 173.759 174.600 -0.058 0.000 1.242 72 S CA -0.599 57.508 58.200 -0.155 0.000 1.051 72 S CB 0.198 63.415 63.200 0.028 0.000 0.986 72 S HN 0.535 nan 8.310 nan 0.000 0.502 73 Y N -0.679 119.648 120.300 0.045 0.000 2.857 73 Y HA 0.833 5.384 4.550 0.001 0.000 0.318 73 Y C -0.146 175.812 175.900 0.098 0.000 1.313 73 Y CA -1.766 56.369 58.100 0.059 0.000 1.117 73 Y CB 0.476 38.951 38.460 0.025 0.000 1.344 73 Y HN 0.470 nan 8.280 nan 0.000 0.525 74 S N 0.347 116.311 115.700 0.441 0.000 2.473 74 S HA 0.722 5.193 4.470 0.001 0.000 0.307 74 S C -1.513 173.326 174.600 0.398 0.000 1.094 74 S CA -0.464 57.928 58.200 0.320 0.000 1.070 74 S CB -0.056 63.243 63.200 0.166 0.000 1.019 74 S HN 0.805 nan 8.310 nan 0.000 0.480 75 Y N 1.255 121.657 120.300 0.170 0.000 2.655 75 Y HA 0.832 5.383 4.550 0.001 0.000 0.336 75 Y C -0.699 175.241 175.900 0.067 0.000 1.154 75 Y CA -1.014 57.145 58.100 0.099 0.000 1.055 75 Y CB 0.909 39.439 38.460 0.117 0.000 1.295 75 Y HN 0.583 nan 8.280 nan 0.000 0.465 76 S N 0.446 116.031 115.700 -0.193 0.000 2.627 76 S HA 0.663 5.134 4.470 0.001 0.000 0.283 76 S C -1.615 172.958 174.600 -0.045 0.000 1.127 76 S CA -0.799 57.227 58.200 -0.288 0.000 0.863 76 S CB 1.482 64.601 63.200 -0.136 0.000 1.121 76 S HN 1.234 nan 8.310 nan 0.000 0.479 77 c N 1.710 120.283 118.600 -0.046 0.000 2.345 77 c HA 0.866 5.437 4.570 0.001 0.000 0.323 77 c C -0.229 173.873 174.090 0.020 0.000 1.276 77 c CA 0.020 56.380 56.329 0.052 0.000 1.543 77 c CB 0.414 42.981 42.510 0.095 0.000 2.211 77 c HN 0.950 nan 8.230 nan 0.000 0.493 78 S N 4.721 120.436 115.700 0.025 0.000 2.677 78 S HA 0.454 4.925 4.470 0.001 0.000 0.283 78 S C -0.262 174.349 174.600 0.017 0.000 1.159 78 S CA -0.356 57.852 58.200 0.014 0.000 1.001 78 S CB 0.174 63.377 63.200 0.007 0.000 1.032 78 S HN 1.031 nan 8.310 nan 0.000 0.487 79 N N 3.346 122.056 118.700 0.016 0.000 2.714 79 N HA -0.178 4.563 4.740 0.001 0.000 0.252 79 N C 0.322 175.842 175.510 0.017 0.000 1.014 79 N CA 0.946 54.004 53.050 0.015 0.000 0.735 79 N CB -1.191 37.302 38.487 0.010 0.000 0.924 79 N HN 0.788 nan 8.380 nan 0.000 0.540 80 T N -2.606 111.962 114.554 0.023 0.000 6.445 80 T HA -0.272 4.079 4.350 0.001 0.000 0.280 80 T C -0.096 174.617 174.700 0.022 0.000 2.174 80 T CA 1.713 63.827 62.100 0.023 0.000 3.648 80 T CB -0.572 68.307 68.868 0.017 0.000 1.091 80 T HN 0.567 nan 8.240 nan 0.000 1.002 81 E N 1.234 121.448 120.200 0.023 0.000 2.174 81 E HA 0.594 4.944 4.350 0.001 0.000 0.282 81 E C -0.344 176.280 176.600 0.039 0.000 0.992 81 E CA -0.500 55.912 56.400 0.020 0.000 0.803 81 E CB 0.382 30.089 29.700 0.013 0.000 1.090 81 E HN 0.531 nan 8.360 nan 0.000 0.396 82 I N 3.690 124.283 120.570 0.039 0.000 2.365 82 I HA 0.249 4.420 4.170 0.001 0.000 0.291 82 I C -0.011 176.138 176.117 0.052 0.000 1.004 82 I CA -0.266 61.081 61.300 0.079 0.000 1.311 82 I CB 1.588 39.617 38.000 0.049 0.000 1.401 82 I HN 0.358 nan 8.210 nan 0.000 0.491 83 T N 5.070 119.671 114.554 0.080 0.000 2.786 83 T HA 0.276 4.627 4.350 0.001 0.000 0.283 83 T C -0.458 174.279 174.700 0.063 0.000 0.992 83 T CA -0.356 61.769 62.100 0.041 0.000 0.954 83 T CB 0.776 69.657 68.868 0.022 0.000 0.934 83 T HN 0.511 nan 8.240 nan 0.000 0.440 84 c N 4.395 122.997 118.600 0.003 0.000 2.499 84 c HA 0.293 4.864 4.570 0.001 0.000 0.386 84 c C 1.251 175.345 174.090 0.007 0.000 1.293 84 c CA -0.954 55.364 56.329 -0.018 0.000 1.884 84 c CB -0.745 41.687 42.510 -0.129 0.000 2.509 84 c HN 0.785 nan 8.230 nan 0.000 0.566 85 N N 1.623 120.350 118.700 0.045 0.000 2.458 85 N HA -0.036 4.705 4.740 0.001 0.000 0.258 85 N C 1.197 176.721 175.510 0.023 0.000 1.219 85 N CA 0.361 53.434 53.050 0.039 0.000 0.902 85 N CB 1.040 39.566 38.487 0.064 0.000 1.076 85 N HN 0.835 nan 8.380 nan 0.000 0.455 86 S N 2.868 118.577 115.700 0.015 0.000 2.522 86 S HA 0.027 4.498 4.470 0.001 0.000 0.227 86 S C 1.096 175.707 174.600 0.019 0.000 0.986 86 S CA 0.594 58.800 58.200 0.010 0.000 0.929 86 S CB 0.089 63.291 63.200 0.005 0.000 0.769 86 S HN 0.587 nan 8.310 nan 0.000 0.529 87 K N 1.164 121.581 120.400 0.028 0.000 2.444 87 K HA 0.188 4.509 4.320 0.001 0.000 0.193 87 K C -0.291 176.337 176.600 0.047 0.000 1.024 87 K CA -0.224 56.084 56.287 0.034 0.000 1.077 87 K CB -0.092 32.428 32.500 0.033 0.000 0.833 87 K HN 0.289 nan 8.250 nan 0.000 0.517 88 N N 3.233 121.967 118.700 0.057 0.000 2.412 88 N HA -0.070 4.670 4.740 0.001 0.000 0.254 88 N C -0.131 175.415 175.510 0.059 0.000 1.232 88 N CA 0.310 53.406 53.050 0.076 0.000 0.880 88 N CB 0.274 38.806 38.487 0.074 0.000 1.076 88 N HN 0.273 nan 8.380 nan 0.000 0.458 89 N N 0.248 118.987 118.700 0.066 0.000 2.326 89 N HA 0.136 4.877 4.740 0.001 0.000 0.239 89 N C 0.879 176.423 175.510 0.056 0.000 1.301 89 N CA -0.090 52.989 53.050 0.049 0.000 0.909 89 N CB 0.279 38.790 38.487 0.039 0.000 1.156 89 N HN 0.420 nan 8.380 nan 0.000 0.462 90 A N 0.092 122.936 122.820 0.041 0.000 1.986 90 A HA -0.175 4.146 4.320 0.001 0.000 0.220 90 A C 2.095 179.734 177.584 0.092 0.000 1.171 90 A CA 1.533 53.602 52.037 0.054 0.000 0.640 90 A CB -1.227 17.788 19.000 0.024 0.000 0.811 90 A HN 0.810 nan 8.150 nan 0.000 0.451 91 c N -1.093 117.551 118.600 0.073 0.000 2.500 91 c HA 0.005 4.576 4.570 0.001 0.000 0.279 91 c C 2.574 176.805 174.090 0.235 0.000 1.288 91 c CA 0.802 57.210 56.329 0.132 0.000 1.710 91 c CB -1.195 41.330 42.510 0.024 0.000 2.052 91 c HN 0.696 nan 8.230 nan 0.000 0.488 92 E N 1.556 121.870 120.200 0.189 0.000 2.085 92 E HA -0.182 4.168 4.350 0.001 0.000 0.194 92 E C 2.345 179.004 176.600 0.097 0.000 0.994 92 E CA 1.462 57.979 56.400 0.196 0.000 0.801 92 E CB -0.278 29.540 29.700 0.196 0.000 0.743 92 E HN 0.660 nan 8.360 nan 0.000 0.453 93 A N 0.851 123.712 122.820 0.069 0.000 1.902 93 A HA -0.187 4.134 4.320 0.001 0.000 0.217 93 A C 1.968 179.529 177.584 -0.037 0.000 1.181 93 A CA 1.030 53.059 52.037 -0.013 0.000 0.623 93 A CB -0.715 18.291 19.000 0.010 0.000 0.818 93 A HN 0.282 nan 8.150 nan 0.000 0.443 94 F N 0.757 120.657 119.950 -0.082 0.000 2.069 94 F HA -0.204 4.324 4.527 0.002 0.000 0.298 94 F C 2.062 177.753 175.800 -0.183 0.000 1.113 94 F CA 1.739 59.675 58.000 -0.106 0.000 1.214 94 F CB -0.076 38.887 39.000 -0.061 0.000 0.978 94 F HN 0.140 nan 8.300 nan 0.000 0.474 95 I N -0.263 120.328 120.570 0.036 0.000 2.163 95 I HA -0.352 3.819 4.170 0.001 0.000 0.243 95 I C 2.929 178.863 176.117 -0.304 0.000 1.085 95 I CA 1.234 62.422 61.300 -0.186 0.000 1.347 95 I CB -2.103 35.788 38.000 -0.183 0.000 1.044 95 I HN 0.382 nan 8.210 nan 0.000 0.408 96 c N 1.520 119.810 118.600 -0.517 0.000 2.376 96 c HA -0.263 4.307 4.570 0.001 0.000 0.275 96 c C 2.733 176.499 174.090 -0.541 0.000 1.200 96 c CA 1.909 57.655 56.329 -0.971 0.000 1.756 96 c CB -1.561 40.398 42.510 -0.918 0.000 2.050 96 c HN 0.566 nan 8.230 nan 0.000 0.460 97 N N -0.705 117.756 118.700 -0.398 0.000 2.223 97 N HA -0.122 4.618 4.740 0.001 0.000 0.185 97 N C 1.662 176.973 175.510 -0.331 0.000 1.016 97 N CA 1.853 54.694 53.050 -0.348 0.000 0.863 97 N CB -0.271 37.998 38.487 -0.363 0.000 0.983 97 N HN 0.583 nan 8.380 nan 0.000 0.429 98 c N 0.720 119.117 118.600 -0.338 0.000 2.413 98 c HA -0.084 4.487 4.570 0.001 0.000 0.276 98 c C 2.092 176.098 174.090 -0.141 0.000 1.248 98 c CA 0.574 56.782 56.329 -0.203 0.000 1.742 98 c CB -0.799 41.661 42.510 -0.083 0.000 2.017 98 c HN 0.489 nan 8.230 nan 0.000 0.481 99 D N 0.026 120.291 120.400 -0.225 0.000 2.123 99 D HA -0.090 4.551 4.640 0.001 0.000 0.200 99 D C 2.308 178.498 176.300 -0.182 0.000 0.976 99 D CA 0.865 54.651 54.000 -0.357 0.000 0.831 99 D CB -0.535 40.133 40.800 -0.219 0.000 0.974 99 D HN 0.482 nan 8.370 nan 0.000 0.469 100 R N 0.725 121.098 120.500 -0.212 0.000 2.073 100 R HA -0.104 4.237 4.340 0.001 0.000 0.234 100 R C 1.673 177.874 176.300 -0.166 0.000 1.134 100 R CA 1.219 57.217 56.100 -0.170 0.000 0.952 100 R CB -0.014 30.179 30.300 -0.179 0.000 0.850 100 R HN 0.050 nan 8.270 nan 0.000 0.433 101 N N 0.650 119.244 118.700 -0.177 0.000 2.166 101 N HA -0.152 4.588 4.740 0.001 0.000 0.186 101 N C 1.559 176.956 175.510 -0.187 0.000 1.019 101 N CA 1.499 54.455 53.050 -0.157 0.000 0.856 101 N CB -0.314 38.084 38.487 -0.149 0.000 0.993 101 N HN 0.357 nan 8.380 nan 0.000 0.426 102 A N 0.868 123.535 122.820 -0.254 0.000 1.898 102 A HA 0.110 4.430 4.320 0.001 0.000 0.216 102 A C 2.365 179.477 177.584 -0.787 0.000 1.181 102 A CA 1.684 53.429 52.037 -0.486 0.000 0.620 102 A CB -0.724 17.916 19.000 -0.600 0.000 0.819 102 A HN 0.297 nan 8.150 nan 0.000 0.442 103 A N -0.013 122.514 122.820 -0.488 0.000 1.902 103 A HA -0.066 4.255 4.320 0.001 0.000 0.217 103 A C 2.115 179.551 177.584 -0.247 0.000 1.181 103 A CA 1.484 53.257 52.037 -0.440 0.000 0.623 103 A CB -0.579 18.288 19.000 -0.222 0.000 0.818 103 A HN 0.491 nan 8.150 nan 0.000 0.443 104 I N -1.075 119.393 120.570 -0.170 0.000 2.179 104 I HA -0.294 3.876 4.170 0.001 0.000 0.242 104 I C 2.708 178.797 176.117 -0.046 0.000 1.088 104 I CA 1.227 62.477 61.300 -0.085 0.000 1.357 104 I CB -0.458 37.499 38.000 -0.073 0.000 1.051 104 I HN 0.544 nan 8.210 nan 0.000 0.409 105 c N 0.982 119.545 118.600 -0.061 0.000 2.413 105 c HA -0.225 4.346 4.570 0.001 0.000 0.276 105 c C 2.848 177.036 174.090 0.163 0.000 1.236 105 c CA 0.725 57.074 56.329 0.033 0.000 1.735 105 c CB -1.075 41.454 42.510 0.030 0.000 2.031 105 c HN 0.432 nan 8.230 nan 0.000 0.474 106 F N 2.064 121.937 119.950 -0.129 0.000 2.154 106 F HA -0.102 4.426 4.527 0.001 0.000 0.301 106 F C 2.884 178.635 175.800 -0.081 0.000 1.087 106 F CA 1.762 59.645 58.000 -0.195 0.000 1.274 106 F CB -1.576 37.096 39.000 -0.546 0.000 1.009 106 F HN 0.434 nan 8.300 nan 0.000 0.485 107 S N -0.755 115.019 115.700 0.123 0.000 2.481 107 S HA -0.097 4.374 4.470 0.001 0.000 0.231 107 S C 1.660 176.311 174.600 0.084 0.000 0.996 107 S CA 0.752 59.006 58.200 0.090 0.000 0.942 107 S CB -0.289 62.935 63.200 0.040 0.000 0.768 107 S HN 0.429 nan 8.310 nan 0.000 0.520 108 K N 0.498 120.947 120.400 0.081 0.000 2.367 108 K HA 0.427 4.748 4.320 0.001 0.000 0.195 108 K C 0.596 177.242 176.600 0.077 0.000 1.060 108 K CA 0.342 56.669 56.287 0.066 0.000 1.022 108 K CB 0.525 33.053 32.500 0.046 0.000 0.894 108 K HN 0.410 nan 8.250 nan 0.000 0.540 109 A N 3.348 126.227 122.820 0.098 0.000 2.388 109 A HA 0.291 4.612 4.320 0.001 0.000 0.257 109 A C -2.279 175.367 177.584 0.102 0.000 1.095 109 A CA -1.229 50.863 52.037 0.093 0.000 0.791 109 A CB -0.216 18.839 19.000 0.092 0.000 1.029 109 A HN -0.026 nan 8.150 nan 0.000 0.489 110 P HA 0.037 nan 4.420 nan 0.000 0.269 110 P C -1.156 176.214 177.300 0.117 0.000 1.209 110 P CA 0.354 63.514 63.100 0.100 0.000 0.776 110 P CB 0.226 31.969 31.700 0.072 0.000 0.876 111 Y N 2.521 122.836 120.300 0.025 0.000 2.434 111 Y HA 0.264 4.815 4.550 0.001 0.000 0.341 111 Y C -0.136 175.801 175.900 0.062 0.000 0.965 111 Y CA -0.347 57.759 58.100 0.009 0.000 1.205 111 Y CB 0.128 38.560 38.460 -0.047 0.000 1.121 111 Y HN 0.298 nan 8.280 nan 0.000 0.507 112 N N 5.939 124.505 118.700 -0.222 0.000 2.439 112 N HA 0.117 4.857 4.740 0.001 0.000 0.249 112 N C 0.637 175.954 175.510 -0.321 0.000 1.003 112 N CA -0.605 52.315 53.050 -0.217 0.000 0.942 112 N CB 0.996 39.287 38.487 -0.326 0.000 1.115 112 N HN 0.646 nan 8.380 nan 0.000 0.505 113 K N 1.736 122.057 120.400 -0.132 0.000 2.280 113 K HA -0.159 4.162 4.320 0.001 0.000 0.202 113 K C 0.298 176.802 176.600 -0.159 0.000 1.047 113 K CA 1.340 57.601 56.287 -0.043 0.000 0.942 113 K CB 0.064 32.631 32.500 0.112 0.000 0.739 113 K HN 0.427 nan 8.250 nan 0.000 0.457 114 E N 0.983 121.021 120.200 -0.270 0.000 2.265 114 E HA -0.137 4.214 4.350 0.001 0.000 0.196 114 E C 1.118 177.582 176.600 -0.227 0.000 0.996 114 E CA 1.228 57.472 56.400 -0.259 0.000 0.832 114 E CB -0.242 29.267 29.700 -0.319 0.000 0.756 114 E HN 0.659 nan 8.360 nan 0.000 0.491 115 H N -0.735 118.085 119.070 -0.416 0.000 2.551 115 H HA 0.137 4.694 4.556 0.001 0.000 0.271 115 H C 0.440 175.276 175.328 -0.820 0.000 0.984 115 H CA -0.492 55.158 56.048 -0.664 0.000 1.164 115 H CB 0.412 29.633 29.762 -0.902 0.000 1.437 115 H HN -0.164 nan 8.280 nan 0.000 0.550 116 K N 1.466 121.611 120.400 -0.426 0.000 2.368 116 K HA -0.019 4.302 4.320 0.001 0.000 0.282 116 K C -0.265 176.278 176.600 -0.095 0.000 1.035 116 K CA -0.098 56.089 56.287 -0.167 0.000 0.973 116 K CB -0.054 32.467 32.500 0.034 0.000 0.957 116 K HN 0.215 nan 8.250 nan 0.000 0.474 117 N N 1.614 120.282 118.700 -0.053 0.000 2.725 117 N HA -0.252 4.488 4.740 0.001 0.000 0.251 117 N C -0.931 174.560 175.510 -0.033 0.000 1.031 117 N CA 0.434 53.466 53.050 -0.031 0.000 0.720 117 N CB -0.955 37.523 38.487 -0.016 0.000 0.930 117 N HN 0.413 nan 8.380 nan 0.000 0.543 118 L N 0.693 121.884 121.223 -0.053 0.000 2.485 118 L HA 0.097 4.438 4.340 0.001 0.000 0.275 118 L C 0.532 177.418 176.870 0.026 0.000 1.207 118 L CA 0.174 55.014 54.840 0.000 0.000 0.855 118 L CB 0.494 42.528 42.059 -0.041 0.000 1.114 118 L HN 0.126 nan 8.230 nan 0.000 0.485 119 D N 2.066 122.515 120.400 0.082 0.000 2.398 119 D HA -0.010 4.631 4.640 0.001 0.000 0.250 119 D C 1.251 177.509 176.300 -0.070 0.000 1.287 119 D CA 0.664 54.647 54.000 -0.029 0.000 0.992 119 D CB 0.607 41.337 40.800 -0.116 0.000 1.071 119 D HN 0.741 nan 8.370 nan 0.000 0.514 120 T N 0.932 115.450 114.554 -0.059 0.000 2.951 120 T HA -0.177 4.174 4.350 0.001 0.000 0.268 120 T C 1.740 176.380 174.700 -0.100 0.000 1.073 120 T CA 0.949 63.010 62.100 -0.066 0.000 1.134 120 T CB -0.073 68.752 68.868 -0.071 0.000 0.884 120 T HN 0.379 nan 8.240 nan 0.000 0.479 121 K N 1.300 121.630 120.400 -0.117 0.000 2.209 121 K HA -0.066 4.254 4.320 0.001 0.000 0.204 121 K C 2.355 178.857 176.600 -0.163 0.000 1.048 121 K CA 1.279 57.496 56.287 -0.117 0.000 0.940 121 K CB -0.081 32.357 32.500 -0.104 0.000 0.729 121 K HN 0.468 nan 8.250 nan 0.000 0.451 122 K N -1.244 118.987 120.400 -0.281 0.000 2.287 122 K HA -0.004 4.317 4.320 0.001 0.000 0.199 122 K C 0.825 177.173 176.600 -0.420 0.000 1.061 122 K CA 0.367 56.383 56.287 -0.452 0.000 0.976 122 K CB 0.258 32.293 32.500 -0.775 0.000 0.898 122 K HN 0.091 nan 8.250 nan 0.000 0.492 123 Y N -0.285 119.987 120.300 -0.046 0.000 2.467 123 Y HA 0.263 4.814 4.550 0.001 0.000 0.250 123 Y C 0.548 176.415 175.900 -0.056 0.000 1.155 123 Y CA -0.969 57.099 58.100 -0.052 0.000 1.249 123 Y CB 0.115 38.535 38.460 -0.068 0.000 1.146 123 Y HN 0.013 nan 8.280 nan 0.000 0.524 124 c N 0.000 118.631 118.600 0.052 0.000 2.653 124 c HA 0.000 4.571 4.570 0.001 0.000 0.325 124 c CA 0.000 56.339 56.329 0.016 0.000 1.963 124 c CB 0.000 42.481 42.510 -0.048 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568