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 1ijy_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELAcQEITVP LcKGIGYEYT YMPNQFNHDT QDEAGLEVHQ FWPLVEIQcS DATA SEQUENCE PDLKFFLcSM YTPIcLEDYK KPLPPcRSVc ERAKAGcAPL MRQYGFAWPD DATA SEQUENCE RMRcDRLPEQ GNPDTLcMDY ER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.507 176.600 -0.155 0.000 1.382 5 E CA 0.000 56.326 56.400 -0.123 0.000 0.976 5 E CB 0.000 29.609 29.700 -0.152 0.000 0.812 6 L N 2.351 123.464 121.223 -0.184 0.000 2.301 6 L HA 0.827 5.167 4.340 0.000 0.000 0.278 6 L C -0.569 176.255 176.870 -0.076 0.000 1.022 6 L CA -0.794 53.915 54.840 -0.218 0.000 0.854 6 L CB 1.589 43.407 42.059 -0.401 0.000 1.226 6 L HN 0.317 nan 8.230 nan 0.000 0.429 7 A N 2.794 125.612 122.820 -0.003 0.000 2.310 7 A HA 0.400 4.720 4.320 0.000 0.000 0.300 7 A C 0.143 177.787 177.584 0.100 0.000 1.269 7 A CA -0.355 51.703 52.037 0.035 0.000 0.909 7 A CB 0.058 19.081 19.000 0.039 0.000 1.144 7 A HN 0.771 nan 8.150 nan 0.000 0.540 8 c N 2.902 121.553 118.600 0.085 0.000 2.637 8 c HA 0.490 5.060 4.570 0.000 0.000 0.418 8 c C 0.585 174.810 174.090 0.225 0.000 1.319 8 c CA -0.240 56.183 56.329 0.157 0.000 1.949 8 c CB -0.552 41.981 42.510 0.039 0.000 2.639 8 c HN 0.869 nan 8.230 nan 0.000 0.594 9 Q N 1.905 121.887 119.800 0.304 0.000 2.331 9 Q HA 0.469 4.809 4.340 0.000 0.000 0.272 9 Q C -1.138 175.002 176.000 0.233 0.000 1.062 9 Q CA -0.570 55.390 55.803 0.262 0.000 0.806 9 Q CB 1.436 30.263 28.738 0.148 0.000 1.312 9 Q HN 0.670 nan 8.270 nan 0.000 0.431 10 E N 2.519 122.776 120.200 0.095 0.000 2.452 10 E HA 0.043 4.394 4.350 0.000 0.000 0.261 10 E C -0.244 176.285 176.600 -0.117 0.000 0.987 10 E CA 0.168 56.424 56.400 -0.240 0.000 0.926 10 E CB 0.705 30.259 29.700 -0.242 0.000 0.934 10 E HN 0.471 nan 8.360 nan 0.000 0.452 11 I N 2.786 123.263 120.570 -0.155 0.000 2.598 11 I HA -0.103 4.067 4.170 0.000 0.000 0.284 11 I C 1.650 177.723 176.117 -0.074 0.000 1.140 11 I CA 0.553 61.802 61.300 -0.085 0.000 1.420 11 I CB 0.500 38.434 38.000 -0.110 0.000 1.387 11 I HN 0.664 nan 8.210 nan 0.000 0.553 12 T N 1.782 116.314 114.554 -0.037 0.000 2.969 12 T HA 0.136 4.487 4.350 0.000 0.000 0.250 12 T C 0.507 175.208 174.700 0.002 0.000 1.021 12 T CA -0.178 61.910 62.100 -0.020 0.000 1.003 12 T CB 0.009 68.870 68.868 -0.012 0.000 1.040 12 T HN 0.213 nan 8.240 nan 0.000 0.492 13 V N 4.687 124.599 119.914 -0.005 0.000 2.475 13 V HA 0.087 4.207 4.120 0.000 0.000 0.292 13 V C -1.063 175.102 176.094 0.118 0.000 1.003 13 V CA -0.839 61.474 62.300 0.022 0.000 1.120 13 V CB 0.712 32.529 31.823 -0.010 0.000 0.937 13 V HN 0.263 nan 8.190 nan 0.000 0.476 14 P HA -0.197 nan 4.420 nan 0.000 0.216 14 P C 1.769 179.157 177.300 0.147 0.000 1.154 14 P CA 0.934 64.210 63.100 0.293 0.000 0.865 14 P CB 0.128 32.117 31.700 0.482 0.000 0.789 15 L N -1.045 120.270 121.223 0.153 0.000 2.191 15 L HA -0.116 4.224 4.340 0.000 0.000 0.212 15 L C 1.404 178.128 176.870 -0.242 0.000 1.103 15 L CA 1.861 56.463 54.840 -0.397 0.000 0.769 15 L CB -0.837 41.016 42.059 -0.343 0.000 0.908 15 L HN -0.009 nan 8.230 nan 0.000 0.438 16 c N -0.464 118.075 118.600 -0.101 0.000 2.780 16 c HA 0.212 4.782 4.570 0.000 0.000 0.287 16 c C 0.927 174.920 174.090 -0.163 0.000 1.288 16 c CA -0.826 55.420 56.329 -0.139 0.000 1.713 16 c CB -1.280 41.161 42.510 -0.115 0.000 1.955 16 c HN 0.245 nan 8.230 nan 0.000 0.613 17 K N 0.978 121.308 120.400 -0.116 0.000 2.298 17 K HA 0.410 4.731 4.320 0.000 0.000 0.280 17 K C 1.133 177.662 176.600 -0.119 0.000 1.032 17 K CA 0.803 57.023 56.287 -0.112 0.000 0.958 17 K CB 0.468 32.934 32.500 -0.057 0.000 0.978 17 K HN 0.345 nan 8.250 nan 0.000 0.472 18 G N 2.641 111.362 108.800 -0.131 0.000 2.198 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 18 G C 0.518 175.352 174.900 -0.110 0.000 1.025 18 G CA 0.612 45.650 45.100 -0.104 0.000 0.769 18 G HN 0.803 nan 8.290 nan 0.000 0.507 19 I N -3.578 116.888 120.570 -0.174 0.000 3.428 19 I HA 0.491 4.661 4.170 0.000 0.000 0.286 19 I C 1.659 177.725 176.117 -0.084 0.000 1.287 19 I CA 0.937 62.165 61.300 -0.120 0.000 1.396 19 I CB 0.100 38.001 38.000 -0.166 0.000 1.062 19 I HN 0.815 nan 8.210 nan 0.000 0.471 20 G N 1.163 109.890 108.800 -0.122 0.000 2.813 20 G HA2 -0.125 3.835 3.960 0.000 0.000 0.194 20 G HA3 -0.125 3.835 3.960 0.000 0.000 0.194 20 G C -0.014 174.947 174.900 0.103 0.000 1.010 20 G CA -0.060 45.020 45.100 -0.034 0.000 0.771 20 G HN 0.599 nan 8.290 nan 0.000 0.485 21 Y N -0.415 119.908 120.300 0.038 0.000 2.534 21 Y HA 0.874 5.424 4.550 0.000 0.000 0.345 21 Y C 0.369 176.288 175.900 0.030 0.000 1.031 21 Y CA -1.302 56.834 58.100 0.061 0.000 1.022 21 Y CB 1.321 39.838 38.460 0.096 0.000 1.292 21 Y HN -0.102 nan 8.280 nan 0.000 0.459 22 E N 0.746 121.047 120.200 0.169 0.000 2.460 22 E HA 0.205 4.555 4.350 0.000 0.000 0.200 22 E C -1.310 175.140 176.600 -0.251 0.000 1.011 22 E CA 0.220 56.552 56.400 -0.114 0.000 0.912 22 E CB 0.291 29.841 29.700 -0.249 0.000 0.953 22 E HN 0.615 nan 8.360 nan 0.000 0.494 23 Y N -1.156 119.273 120.300 0.216 0.000 2.485 23 Y HA 0.626 5.176 4.550 0.000 0.000 0.345 23 Y C 0.520 176.554 175.900 0.223 0.000 0.998 23 Y CA -0.861 57.344 58.100 0.175 0.000 1.059 23 Y CB 2.141 40.681 38.460 0.133 0.000 1.234 23 Y HN -0.301 nan 8.280 nan 0.000 0.461 24 T N 0.940 115.670 114.554 0.293 0.000 2.742 24 T HA 0.707 5.057 4.350 0.000 0.000 0.282 24 T C -1.938 172.871 174.700 0.183 0.000 1.025 24 T CA -0.520 61.679 62.100 0.165 0.000 1.020 24 T CB 0.977 69.882 68.868 0.062 0.000 1.317 24 T HN 0.531 nan 8.240 nan 0.000 0.538 25 Y N -0.385 119.967 120.300 0.087 0.000 2.588 25 Y HA 0.863 5.413 4.550 0.000 0.000 0.343 25 Y C -1.311 174.615 175.900 0.042 0.000 1.065 25 Y CA -1.532 56.601 58.100 0.055 0.000 1.038 25 Y CB 1.312 39.786 38.460 0.023 0.000 1.297 25 Y HN 0.424 nan 8.280 nan 0.000 0.467 26 M N 3.240 122.998 119.600 0.264 0.000 2.501 26 M HA 0.461 4.941 4.480 0.000 0.000 0.293 26 M C -2.873 173.544 176.300 0.195 0.000 1.192 26 M CA -1.927 53.478 55.300 0.175 0.000 0.886 26 M CB 2.166 34.830 32.600 0.107 0.000 1.710 26 M HN 0.715 nan 8.290 nan 0.000 0.457 27 P HA 0.256 nan 4.420 nan 0.000 0.277 27 P C -0.949 176.417 177.300 0.111 0.000 1.240 27 P CA -0.324 62.844 63.100 0.113 0.000 0.798 27 P CB 0.462 32.207 31.700 0.075 0.000 0.979 28 N N 0.335 119.034 118.700 -0.002 0.000 2.431 28 N HA -0.014 4.727 4.740 0.000 0.000 0.289 28 N C 1.187 176.561 175.510 -0.227 0.000 1.277 28 N CA -0.441 52.519 53.050 -0.150 0.000 0.972 28 N CB -0.345 38.018 38.487 -0.206 0.000 1.143 28 N HN 0.537 nan 8.380 nan 0.000 0.578 29 Q N -1.321 118.203 119.800 -0.460 0.000 2.364 29 Q HA -0.061 4.279 4.340 0.000 0.000 0.209 29 Q C 0.272 175.890 176.000 -0.636 0.000 0.977 29 Q CA 1.288 56.753 55.803 -0.563 0.000 0.885 29 Q CB -0.564 27.730 28.738 -0.741 0.000 0.941 29 Q HN 0.664 nan 8.270 nan 0.000 0.464 30 F N 0.960 120.687 119.950 -0.372 0.000 2.693 30 F HA 0.277 4.804 4.527 0.000 0.000 0.303 30 F C 0.154 175.697 175.800 -0.427 0.000 1.097 30 F CA -0.524 57.183 58.000 -0.487 0.000 1.330 30 F CB 0.266 38.757 39.000 -0.848 0.000 1.067 30 F HN 0.049 nan 8.300 nan 0.000 0.565 31 N N 0.013 118.622 118.700 -0.151 0.000 2.782 31 N HA -0.243 4.497 4.740 0.000 0.000 0.251 31 N C -0.518 175.030 175.510 0.063 0.000 1.101 31 N CA 0.564 53.594 53.050 -0.034 0.000 0.764 31 N CB -2.046 36.441 38.487 0.000 0.000 1.122 31 N HN 0.528 nan 8.380 nan 0.000 0.561 32 H N 0.470 119.598 119.070 0.097 0.000 2.722 32 H HA 0.091 4.647 4.556 0.001 0.000 0.328 32 H C 0.848 176.213 175.328 0.061 0.000 1.067 32 H CA -0.551 55.551 56.048 0.090 0.000 1.447 32 H CB 0.982 30.820 29.762 0.125 0.000 1.469 32 H HN 0.020 nan 8.280 nan 0.000 0.544 33 D N 1.557 122.061 120.400 0.173 0.000 2.333 33 D HA -0.027 4.614 4.640 0.000 0.000 0.208 33 D C 0.773 177.125 176.300 0.087 0.000 0.984 33 D CA 0.813 54.878 54.000 0.107 0.000 0.873 33 D CB 0.481 41.328 40.800 0.077 0.000 0.935 33 D HN 0.622 nan 8.370 nan 0.000 0.521 34 T N -3.447 111.154 114.554 0.079 0.000 2.896 34 T HA 0.293 4.643 4.350 0.000 0.000 0.297 34 T C 0.826 175.546 174.700 0.033 0.000 1.108 34 T CA -0.732 61.396 62.100 0.047 0.000 1.004 34 T CB 2.333 71.215 68.868 0.022 0.000 1.159 34 T HN -0.271 nan 8.240 nan 0.000 0.499 35 Q N 0.061 119.872 119.800 0.019 0.000 2.124 35 Q HA -0.125 4.216 4.340 0.000 0.000 0.202 35 Q C 1.192 177.162 176.000 -0.050 0.000 0.977 35 Q CA 1.690 57.492 55.803 -0.000 0.000 0.850 35 Q CB -0.163 28.574 28.738 -0.002 0.000 0.901 35 Q HN 0.671 nan 8.270 nan 0.000 0.429 36 D N 0.588 120.956 120.400 -0.054 0.000 2.117 36 D HA -0.186 4.454 4.640 0.000 0.000 0.197 36 D C 1.647 177.873 176.300 -0.124 0.000 0.987 36 D CA 1.067 55.014 54.000 -0.089 0.000 0.829 36 D CB -0.088 40.676 40.800 -0.060 0.000 0.961 36 D HN 0.329 nan 8.370 nan 0.000 0.460 37 E N 0.212 120.345 120.200 -0.113 0.000 2.077 37 E HA -0.155 4.195 4.350 0.000 0.000 0.193 37 E C 1.935 178.312 176.600 -0.373 0.000 0.989 37 E CA 1.058 57.344 56.400 -0.190 0.000 0.800 37 E CB -0.003 29.622 29.700 -0.126 0.000 0.746 37 E HN 0.179 nan 8.360 nan 0.000 0.452 38 A N 0.814 123.467 122.820 -0.278 0.000 1.898 38 A HA -0.057 4.263 4.320 0.000 0.000 0.216 38 A C 2.432 179.917 177.584 -0.166 0.000 1.181 38 A CA 1.580 53.519 52.037 -0.164 0.000 0.620 38 A CB -1.150 17.971 19.000 0.202 0.000 0.819 38 A HN 0.454 nan 8.150 nan 0.000 0.442 39 G N -0.116 108.561 108.800 -0.205 0.000 2.422 39 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 39 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 39 G C 1.504 176.193 174.900 -0.352 0.000 1.146 39 G CA 0.993 45.881 45.100 -0.353 0.000 0.769 39 G HN 0.439 nan 8.290 nan 0.000 0.547 40 L N -0.188 120.885 121.223 -0.249 0.000 2.191 40 L HA -0.062 4.279 4.340 0.000 0.000 0.212 40 L C 2.807 179.601 176.870 -0.127 0.000 1.103 40 L CA 1.165 55.906 54.840 -0.164 0.000 0.769 40 L CB -0.225 41.753 42.059 -0.135 0.000 0.908 40 L HN 0.325 nan 8.230 nan 0.000 0.438 41 E N -0.967 119.129 120.200 -0.174 0.000 2.057 41 E HA -0.134 4.216 4.350 0.000 0.000 0.190 41 E C 2.178 178.654 176.600 -0.207 0.000 0.969 41 E CA 0.654 56.973 56.400 -0.136 0.000 0.812 41 E CB 0.022 29.703 29.700 -0.031 0.000 0.777 41 E HN 0.158 nan 8.360 nan 0.000 0.455 42 V N 1.336 120.963 119.914 -0.478 0.000 2.626 42 V HA -0.220 3.900 4.120 0.000 0.000 0.252 42 V C 1.681 177.824 176.094 0.082 0.000 1.067 42 V CA 1.768 63.785 62.300 -0.471 0.000 1.081 42 V CB -0.477 30.884 31.823 -0.771 0.000 0.686 42 V HN 0.367 nan 8.190 nan 0.000 0.468 43 H N -0.846 118.210 119.070 -0.023 0.000 2.545 43 H HA -0.104 4.453 4.556 0.000 0.000 0.282 43 H C 2.205 177.602 175.328 0.115 0.000 1.020 43 H CA 0.977 57.109 56.048 0.141 0.000 1.243 43 H CB 0.293 30.140 29.762 0.142 0.000 1.377 43 H HN 0.570 nan 8.280 nan 0.000 0.581 44 Q N -0.178 119.687 119.800 0.110 0.000 2.364 44 Q HA -0.109 4.232 4.340 0.000 0.000 0.207 44 Q C 0.769 176.647 176.000 -0.202 0.000 0.970 44 Q CA 0.815 56.567 55.803 -0.085 0.000 0.888 44 Q CB 0.171 28.779 28.738 -0.217 0.000 0.951 44 Q HN 0.468 nan 8.270 nan 0.000 0.469 45 F N -1.535 118.397 119.950 -0.031 0.000 2.765 45 F HA -0.009 4.518 4.527 0.000 0.000 0.302 45 F C 1.551 177.353 175.800 0.003 0.000 1.111 45 F CA -0.355 57.614 58.000 -0.051 0.000 1.359 45 F CB 0.026 38.969 39.000 -0.095 0.000 1.097 45 F HN 0.238 nan 8.300 nan 0.000 0.577 46 W N 2.910 124.208 121.300 -0.003 0.000 2.318 46 W HA -0.174 4.486 4.660 0.000 0.000 0.313 46 W C -0.998 175.482 176.519 -0.065 0.000 1.221 46 W CA 1.852 59.154 57.345 -0.072 0.000 1.266 46 W CB -1.737 27.619 29.460 -0.174 0.000 1.150 46 W HN 0.053 nan 8.180 nan 0.000 0.496 47 P HA -0.198 nan 4.420 nan 0.000 0.215 47 P C 2.153 179.482 177.300 0.048 0.000 1.157 47 P CA 2.059 65.223 63.100 0.106 0.000 0.868 47 P CB -0.453 31.233 31.700 -0.022 0.000 0.788 48 L N -1.237 119.999 121.223 0.021 0.000 2.079 48 L HA -0.163 4.177 4.340 0.000 0.000 0.210 48 L C 2.335 179.238 176.870 0.055 0.000 1.081 48 L CA 1.298 56.157 54.840 0.031 0.000 0.752 48 L CB -0.884 41.226 42.059 0.085 0.000 0.896 48 L HN -0.114 nan 8.230 nan 0.000 0.433 49 V N -0.528 119.413 119.914 0.045 0.000 2.343 49 V HA -0.235 3.885 4.120 0.000 0.000 0.247 49 V C 2.473 178.554 176.094 -0.021 0.000 1.051 49 V CA 1.589 63.880 62.300 -0.017 0.000 1.036 49 V CB -0.420 31.314 31.823 -0.149 0.000 0.654 49 V HN 0.436 nan 8.190 nan 0.000 0.451 50 E N -0.151 120.055 120.200 0.010 0.000 2.150 50 E HA -0.133 4.218 4.350 0.000 0.000 0.193 50 E C 2.132 178.750 176.600 0.030 0.000 0.985 50 E CA 1.161 57.586 56.400 0.041 0.000 0.814 50 E CB -0.197 29.578 29.700 0.126 0.000 0.752 50 E HN 0.572 nan 8.360 nan 0.000 0.466 51 I N 0.675 121.259 120.570 0.023 0.000 2.493 51 I HA -0.207 3.964 4.170 0.000 0.000 0.254 51 I C 0.357 176.484 176.117 0.017 0.000 1.160 51 I CA 0.629 61.937 61.300 0.012 0.000 1.445 51 I CB -0.162 37.834 38.000 -0.006 0.000 1.086 51 I HN 0.070 nan 8.210 nan 0.000 0.433 52 Q N -0.389 119.424 119.800 0.022 0.000 2.478 52 Q HA -0.230 4.111 4.340 0.000 0.000 0.286 52 Q C 1.338 177.354 176.000 0.028 0.000 1.299 52 Q CA 0.480 56.297 55.803 0.023 0.000 0.826 52 Q CB -2.287 26.460 28.738 0.015 0.000 1.199 52 Q HN 0.790 nan 8.270 nan 0.000 0.451 53 c N -2.456 116.168 118.600 0.041 0.000 2.456 53 c HA 0.296 4.866 4.570 0.000 0.000 0.279 53 c C 1.204 175.317 174.090 0.038 0.000 1.427 53 c CA 0.259 56.614 56.329 0.043 0.000 1.778 53 c CB 0.072 42.620 42.510 0.062 0.000 1.842 53 c HN 0.514 nan 8.230 nan 0.000 0.531 54 S N 0.253 115.981 115.700 0.046 0.000 2.603 54 S HA 0.483 4.953 4.470 0.000 0.000 0.274 54 S C -2.491 172.130 174.600 0.035 0.000 1.168 54 S CA -0.526 57.695 58.200 0.035 0.000 0.963 54 S CB 1.526 64.758 63.200 0.053 0.000 1.078 54 S HN -0.012 nan 8.310 nan 0.000 0.477 55 P HA 0.059 nan 4.420 nan 0.000 0.222 55 P C 0.181 177.490 177.300 0.015 0.000 1.147 55 P CA 0.779 63.877 63.100 -0.002 0.000 0.790 55 P CB 0.130 31.806 31.700 -0.040 0.000 0.780 56 D N -1.651 118.768 120.400 0.032 0.000 2.349 56 D HA 0.038 4.678 4.640 0.000 0.000 0.214 56 D C 1.606 178.047 176.300 0.235 0.000 1.063 56 D CA -0.058 54.004 54.000 0.103 0.000 0.847 56 D CB -0.055 40.773 40.800 0.048 0.000 0.933 56 D HN 0.074 nan 8.370 nan 0.000 0.513 57 L N 1.516 122.855 121.223 0.193 0.000 2.017 57 L HA -0.138 4.202 4.340 0.000 0.000 0.208 57 L C 2.121 179.113 176.870 0.205 0.000 1.073 57 L CA 1.842 56.830 54.840 0.246 0.000 0.745 57 L CB -0.309 41.862 42.059 0.188 0.000 0.894 57 L HN -0.183 nan 8.230 nan 0.000 0.432 58 K N -1.411 119.068 120.400 0.132 0.000 2.026 58 K HA -0.259 4.061 4.320 0.000 0.000 0.208 58 K C 2.260 178.936 176.600 0.127 0.000 1.048 58 K CA 1.978 58.300 56.287 0.058 0.000 0.929 58 K CB -0.460 32.042 32.500 0.002 0.000 0.713 58 K HN 0.319 nan 8.250 nan 0.000 0.439 59 F N 0.975 121.007 119.950 0.137 0.000 2.134 59 F HA -0.207 4.321 4.527 0.000 0.000 0.299 59 F C 1.940 177.887 175.800 0.246 0.000 1.097 59 F CA 1.328 59.456 58.000 0.213 0.000 1.264 59 F CB -0.498 38.721 39.000 0.364 0.000 1.001 59 F HN 0.093 nan 8.300 nan 0.000 0.479 60 F N 0.977 121.015 119.950 0.147 0.000 2.069 60 F HA -0.222 4.306 4.527 0.000 0.000 0.298 60 F C 1.938 177.718 175.800 -0.034 0.000 1.113 60 F CA 1.916 59.949 58.000 0.054 0.000 1.214 60 F CB -1.008 38.082 39.000 0.149 0.000 0.978 60 F HN -0.006 nan 8.300 nan 0.000 0.474 61 L N -0.582 120.467 121.223 -0.290 0.000 1.989 61 L HA -0.322 4.019 4.340 0.000 0.000 0.211 61 L C 2.700 179.479 176.870 -0.150 0.000 1.071 61 L CA 1.712 56.332 54.840 -0.366 0.000 0.749 61 L CB -1.230 40.645 42.059 -0.306 0.000 0.890 61 L HN 0.264 nan 8.230 nan 0.000 0.431 62 c N -0.404 118.113 118.600 -0.138 0.000 2.425 62 c HA -0.135 4.436 4.570 0.000 0.000 0.277 62 c C 3.217 177.254 174.090 -0.089 0.000 1.280 62 c CA 1.061 57.339 56.329 -0.084 0.000 1.744 62 c CB -1.029 41.406 42.510 -0.126 0.000 1.989 62 c HN 0.706 nan 8.230 nan 0.000 0.491 63 S N 0.285 115.825 115.700 -0.266 0.000 2.469 63 S HA -0.063 4.407 4.470 0.000 0.000 0.238 63 S C 1.537 176.009 174.600 -0.214 0.000 0.998 63 S CA 1.310 59.350 58.200 -0.266 0.000 0.957 63 S CB -0.409 62.495 63.200 -0.494 0.000 0.764 63 S HN 0.650 nan 8.310 nan 0.000 0.514 64 M N -0.978 118.480 119.600 -0.237 0.000 2.557 64 M HA 0.223 4.704 4.480 0.000 0.000 0.262 64 M C 1.715 177.878 176.300 -0.228 0.000 1.168 64 M CA 0.838 55.963 55.300 -0.292 0.000 1.194 64 M CB -0.320 32.070 32.600 -0.350 0.000 1.311 64 M HN 0.261 nan 8.290 nan 0.000 0.489 65 Y N 1.120 121.420 120.300 -0.001 0.000 2.286 65 Y HA -0.044 4.506 4.550 0.001 0.000 0.293 65 Y C 1.596 177.497 175.900 0.002 0.000 1.124 65 Y CA 1.084 59.248 58.100 0.106 0.000 1.178 65 Y CB -0.021 38.487 38.460 0.080 0.000 1.010 65 Y HN 0.214 nan 8.280 nan 0.000 0.536 66 T N -1.101 113.504 114.554 0.085 0.000 3.466 66 T HA 0.312 4.662 4.350 0.000 0.000 0.297 66 T C -2.910 171.790 174.700 0.001 0.000 1.640 66 T CA -2.271 59.839 62.100 0.016 0.000 1.631 66 T CB 0.633 69.525 68.868 0.040 0.000 0.928 66 T HN -0.152 nan 8.240 nan 0.000 0.688 67 P HA 0.112 nan 4.420 nan 0.000 0.266 67 P C 0.474 177.650 177.300 -0.206 0.000 1.195 67 P CA -0.503 62.434 63.100 -0.272 0.000 0.768 67 P CB 1.026 32.431 31.700 -0.490 0.000 0.838 68 I N 2.798 123.170 120.570 -0.331 0.000 2.710 68 I HA -0.023 4.147 4.170 0.000 0.000 0.286 68 I C -0.077 176.059 176.117 0.032 0.000 1.181 68 I CA 0.241 61.266 61.300 -0.457 0.000 1.430 68 I CB 0.186 37.647 38.000 -0.897 0.000 1.367 68 I HN 0.383 nan 8.210 nan 0.000 0.577 69 c N 8.469 127.163 118.600 0.156 0.000 2.369 69 c HA 0.625 5.195 4.570 0.000 0.000 0.322 69 c C -0.552 173.624 174.090 0.143 0.000 1.258 69 c CA -0.724 55.755 56.329 0.250 0.000 1.487 69 c CB 0.058 42.768 42.510 0.333 0.000 2.165 69 c HN 0.746 nan 8.230 nan 0.000 0.483 70 L N 6.144 127.425 121.223 0.097 0.000 2.362 70 L HA 0.472 4.812 4.340 0.000 0.000 0.275 70 L C 1.051 177.931 176.870 0.017 0.000 0.998 70 L CA -0.368 54.509 54.840 0.062 0.000 0.820 70 L CB 1.732 43.857 42.059 0.110 0.000 1.270 70 L HN 0.617 nan 8.230 nan 0.000 0.415 71 E N 1.585 121.766 120.200 -0.031 0.000 2.265 71 E HA -0.175 4.175 4.350 0.000 0.000 0.196 71 E C 1.025 177.615 176.600 -0.017 0.000 0.996 71 E CA 1.230 57.601 56.400 -0.048 0.000 0.832 71 E CB 0.195 29.846 29.700 -0.081 0.000 0.756 71 E HN 0.733 nan 8.360 nan 0.000 0.491 72 D N -1.006 119.405 120.400 0.019 0.000 2.262 72 D HA -0.151 4.489 4.640 0.000 0.000 0.212 72 D C 0.472 176.833 176.300 0.101 0.000 0.964 72 D CA 0.171 54.197 54.000 0.045 0.000 0.875 72 D CB -0.390 40.438 40.800 0.048 0.000 0.996 72 D HN 0.081 nan 8.370 nan 0.000 0.497 73 Y N 2.070 122.347 120.300 -0.038 0.000 2.700 73 Y HA 0.250 4.800 4.550 0.000 0.000 0.333 73 Y C 0.066 175.931 175.900 -0.058 0.000 1.036 73 Y CA -1.120 56.955 58.100 -0.041 0.000 1.287 73 Y CB 0.696 39.137 38.460 -0.032 0.000 1.132 73 Y HN -0.334 nan 8.280 nan 0.000 0.510 74 K N 5.672 125.906 120.400 -0.276 0.000 3.277 74 K HA 0.080 4.401 4.320 0.000 0.000 0.280 74 K C -0.392 175.930 176.600 -0.463 0.000 1.182 74 K CA 0.109 56.215 56.287 -0.301 0.000 1.219 74 K CB -0.276 32.100 32.500 -0.207 0.000 1.373 74 K HN 0.585 nan 8.250 nan 0.000 0.392 75 K N 0.839 120.828 120.400 -0.685 0.000 2.527 75 K HA 0.359 4.679 4.320 0.000 0.000 0.260 75 K C -2.984 173.413 176.600 -0.339 0.000 0.937 75 K CA -1.868 54.046 56.287 -0.622 0.000 0.826 75 K CB 2.119 34.094 32.500 -0.875 0.000 1.359 75 K HN -0.207 nan 8.250 nan 0.000 0.434 76 P HA 0.027 nan 4.420 nan 0.000 0.268 76 P C -1.245 176.148 177.300 0.155 0.000 1.204 76 P CA -0.316 62.807 63.100 0.038 0.000 0.768 76 P CB 0.416 32.136 31.700 0.034 0.000 0.842 77 L N 6.105 127.439 121.223 0.185 0.000 2.408 77 L HA 0.449 4.789 4.340 0.000 0.000 0.257 77 L C -2.401 174.513 176.870 0.073 0.000 1.053 77 L CA -2.341 52.597 54.840 0.164 0.000 0.922 77 L CB 0.777 42.923 42.059 0.144 0.000 1.261 77 L HN 0.223 nan 8.230 nan 0.000 0.458 78 P HA 0.344 nan 4.420 nan 0.000 0.274 78 P C -2.869 174.486 177.300 0.092 0.000 1.256 78 P CA -1.501 61.625 63.100 0.043 0.000 0.795 78 P CB 0.111 31.834 31.700 0.037 0.000 1.038 79 P HA 0.089 nan 4.420 nan 0.000 0.275 79 P C -0.149 177.276 177.300 0.207 0.000 1.228 79 P CA -0.125 63.120 63.100 0.241 0.000 0.786 79 P CB 0.475 32.383 31.700 0.346 0.000 0.927 80 c N 2.766 121.482 118.600 0.194 0.000 2.656 80 c HA 0.175 4.745 4.570 0.000 0.000 0.391 80 c C 2.605 176.759 174.090 0.106 0.000 1.300 80 c CA -0.260 56.144 56.329 0.125 0.000 2.302 80 c CB -0.729 41.838 42.510 0.096 0.000 2.655 80 c HN 0.756 nan 8.230 nan 0.000 0.656 81 R N 1.356 121.898 120.500 0.070 0.000 2.117 81 R HA -0.161 4.179 4.340 0.000 0.000 0.243 81 R C 2.210 178.503 176.300 -0.012 0.000 1.143 81 R CA 2.350 58.472 56.100 0.037 0.000 0.968 81 R CB -0.314 30.003 30.300 0.029 0.000 0.863 81 R HN 0.937 nan 8.270 nan 0.000 0.444 82 S N -0.462 115.237 115.700 -0.002 0.000 2.383 82 S HA -0.119 4.351 4.470 0.000 0.000 0.229 82 S C 2.007 176.576 174.600 -0.052 0.000 1.030 82 S CA 1.439 59.621 58.200 -0.029 0.000 1.002 82 S CB -0.547 62.645 63.200 -0.013 0.000 0.829 82 S HN 0.174 nan 8.310 nan 0.000 0.467 83 V N 1.189 121.098 119.914 -0.009 0.000 2.295 83 V HA -0.194 3.926 4.120 0.000 0.000 0.246 83 V C 2.910 178.872 176.094 -0.219 0.000 1.049 83 V CA 1.665 63.965 62.300 0.001 0.000 1.024 83 V CB -1.183 30.772 31.823 0.219 0.000 0.648 83 V HN 0.839 nan 8.190 nan 0.000 0.447 84 c N 0.361 118.723 118.600 -0.397 0.000 2.429 84 c HA -0.126 4.444 4.570 0.000 0.000 0.277 84 c C 2.812 176.637 174.090 -0.441 0.000 1.262 84 c CA 1.099 56.934 56.329 -0.823 0.000 1.733 84 c CB -1.036 41.145 42.510 -0.548 0.000 2.010 84 c HN 0.604 nan 8.230 nan 0.000 0.483 85 E N 0.514 120.558 120.200 -0.260 0.000 2.118 85 E HA -0.178 4.172 4.350 0.000 0.000 0.195 85 E C 2.360 178.823 176.600 -0.227 0.000 0.992 85 E CA 1.147 57.412 56.400 -0.225 0.000 0.804 85 E CB -0.454 29.162 29.700 -0.140 0.000 0.741 85 E HN 0.699 nan 8.360 nan 0.000 0.458 86 R N 0.421 120.811 120.500 -0.183 0.000 2.066 86 R HA -0.023 4.317 4.340 0.000 0.000 0.232 86 R C 2.415 178.627 176.300 -0.146 0.000 1.131 86 R CA 1.122 57.137 56.100 -0.142 0.000 0.955 86 R CB -0.342 29.897 30.300 -0.102 0.000 0.851 86 R HN 0.101 nan 8.270 nan 0.000 0.432 87 A N 1.645 124.369 122.820 -0.160 0.000 1.902 87 A HA -0.221 4.099 4.320 0.000 0.000 0.217 87 A C 2.097 179.588 177.584 -0.155 0.000 1.181 87 A CA 1.558 53.562 52.037 -0.054 0.000 0.623 87 A CB -0.381 18.642 19.000 0.037 0.000 0.818 87 A HN 0.230 nan 8.150 nan 0.000 0.443 88 K N -0.380 119.722 120.400 -0.497 0.000 2.025 88 K HA -0.056 4.265 4.320 0.000 0.000 0.207 88 K C 2.163 178.436 176.600 -0.545 0.000 1.049 88 K CA 1.178 56.825 56.287 -1.066 0.000 0.933 88 K CB -0.341 31.358 32.500 -1.336 0.000 0.714 88 K HN 0.344 nan 8.250 nan 0.000 0.438 89 A N 0.627 123.242 122.820 -0.342 0.000 1.933 89 A HA -0.083 4.238 4.320 0.000 0.000 0.218 89 A C 2.279 179.786 177.584 -0.127 0.000 1.175 89 A CA 1.928 53.843 52.037 -0.204 0.000 0.628 89 A CB -0.965 17.944 19.000 -0.152 0.000 0.814 89 A HN 0.566 nan 8.150 nan 0.000 0.444 90 G N -1.900 106.838 108.800 -0.103 0.000 2.430 90 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 90 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 90 G C 1.310 176.216 174.900 0.010 0.000 1.146 90 G CA 1.341 46.420 45.100 -0.035 0.000 0.793 90 G HN 0.533 nan 8.290 nan 0.000 0.537 91 c N -0.070 118.549 118.600 0.032 0.000 3.097 91 c HA 0.549 5.119 4.570 0.000 0.000 0.335 91 c C 3.209 177.406 174.090 0.179 0.000 1.283 91 c CA 0.010 56.422 56.329 0.138 0.000 1.778 91 c CB 0.036 42.706 42.510 0.267 0.000 2.365 91 c HN 0.504 nan 8.230 nan 0.000 0.627 92 A N 2.405 125.271 122.820 0.076 0.000 1.908 92 A HA -0.112 4.208 4.320 0.000 0.000 0.218 92 A C -0.061 177.608 177.584 0.142 0.000 1.181 92 A CA 1.965 54.089 52.037 0.145 0.000 0.627 92 A CB -1.715 17.220 19.000 -0.107 0.000 0.818 92 A HN 0.437 nan 8.150 nan 0.000 0.445 93 P HA -0.135 nan 4.420 nan 0.000 0.215 93 P C 1.694 179.076 177.300 0.136 0.000 1.157 93 P CA 0.888 64.039 63.100 0.085 0.000 0.863 93 P CB -0.079 31.648 31.700 0.046 0.000 0.787 94 L N -1.412 119.899 121.223 0.147 0.000 2.046 94 L HA -0.128 4.212 4.340 0.000 0.000 0.208 94 L C 2.271 179.305 176.870 0.274 0.000 1.077 94 L CA 1.944 56.903 54.840 0.198 0.000 0.747 94 L CB -1.190 40.954 42.059 0.142 0.000 0.896 94 L HN -0.110 nan 8.230 nan 0.000 0.432 95 M N -1.020 118.723 119.600 0.238 0.000 2.080 95 M HA -0.236 4.244 4.480 0.000 0.000 0.260 95 M C 2.488 179.027 176.300 0.398 0.000 1.068 95 M CA 1.981 57.456 55.300 0.291 0.000 1.109 95 M CB -0.435 32.354 32.600 0.315 0.000 1.342 95 M HN 0.227 nan 8.290 nan 0.000 0.405 96 R N 0.135 120.811 120.500 0.292 0.000 2.096 96 R HA -0.222 4.119 4.340 0.000 0.000 0.235 96 R C 2.184 178.596 176.300 0.187 0.000 1.127 96 R CA 1.726 57.962 56.100 0.226 0.000 0.968 96 R CB -0.144 30.250 30.300 0.157 0.000 0.861 96 R HN 0.254 nan 8.270 nan 0.000 0.440 97 Q N -0.457 119.453 119.800 0.183 0.000 2.181 97 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 97 Q C 0.568 176.556 176.000 -0.020 0.000 0.980 97 Q CA 1.690 57.533 55.803 0.067 0.000 0.862 97 Q CB -0.087 28.692 28.738 0.068 0.000 0.905 97 Q HN 0.495 nan 8.270 nan 0.000 0.429 98 Y N -1.341 119.077 120.300 0.197 0.000 2.493 98 Y HA 0.340 4.890 4.550 0.000 0.000 0.275 98 Y C 1.199 177.235 175.900 0.228 0.000 1.183 98 Y CA 0.335 58.586 58.100 0.251 0.000 1.258 98 Y CB 0.723 39.390 38.460 0.344 0.000 1.108 98 Y HN 0.220 nan 8.280 nan 0.000 0.521 99 G N -0.435 108.502 108.800 0.228 0.000 2.132 99 G HA2 -0.280 3.681 3.960 0.000 0.000 0.234 99 G HA3 -0.280 3.681 3.960 0.000 0.000 0.234 99 G C -0.343 174.497 174.900 -0.100 0.000 0.989 99 G CA -0.446 44.662 45.100 0.013 0.000 0.676 99 G HN 0.177 nan 8.290 nan 0.000 0.522 100 F N 1.285 121.306 119.950 0.118 0.000 2.411 100 F HA 0.750 5.278 4.527 0.000 0.000 0.352 100 F C 0.699 176.584 175.800 0.141 0.000 1.123 100 F CA -0.500 57.562 58.000 0.104 0.000 1.044 100 F CB 1.712 40.767 39.000 0.092 0.000 1.135 100 F HN 0.313 nan 8.300 nan 0.000 0.461 101 A N 3.795 126.773 122.820 0.264 0.000 2.286 101 A HA 0.231 4.551 4.320 0.000 0.000 0.286 101 A C -0.767 177.021 177.584 0.340 0.000 1.097 101 A CA -0.597 51.597 52.037 0.262 0.000 0.821 101 A CB 0.494 19.599 19.000 0.175 0.000 1.076 101 A HN 0.906 nan 8.150 nan 0.000 0.490 102 W N 2.641 124.040 121.300 0.165 0.000 2.446 102 W HA 0.298 4.958 4.660 0.000 0.000 0.316 102 W C -2.502 174.125 176.519 0.179 0.000 1.376 102 W CA -1.805 55.650 57.345 0.183 0.000 1.300 102 W CB 0.365 29.912 29.460 0.146 0.000 1.351 102 W HN 0.430 nan 8.180 nan 0.000 0.530 103 P HA -0.111 nan 4.420 nan 0.000 0.261 103 P C 0.633 177.925 177.300 -0.014 0.000 1.173 103 P CA 0.594 63.649 63.100 -0.075 0.000 0.760 103 P CB 0.701 32.336 31.700 -0.109 0.000 0.783 104 D N 2.972 123.414 120.400 0.069 0.000 2.158 104 D HA -0.184 4.457 4.640 0.000 0.000 0.197 104 D C 1.768 178.134 176.300 0.110 0.000 0.995 104 D CA 1.315 55.381 54.000 0.110 0.000 0.846 104 D CB -0.112 40.742 40.800 0.092 0.000 0.941 104 D HN 0.561 nan 8.370 nan 0.000 0.456 105 R N 0.181 120.725 120.500 0.075 0.000 2.237 105 R HA 0.037 4.377 4.340 0.000 0.000 0.219 105 R C 1.740 178.137 176.300 0.162 0.000 1.080 105 R CA 0.811 56.987 56.100 0.127 0.000 0.995 105 R CB -0.319 30.033 30.300 0.086 0.000 0.875 105 R HN 0.163 nan 8.270 nan 0.000 0.462 106 M N 0.758 120.412 119.600 0.090 0.000 2.383 106 M HA 0.190 4.670 4.480 0.000 0.000 0.247 106 M C -0.167 176.422 176.300 0.483 0.000 1.117 106 M CA -0.217 55.203 55.300 0.200 0.000 0.995 106 M CB 0.580 33.055 32.600 -0.207 0.000 1.480 106 M HN -0.028 nan 8.290 nan 0.000 0.485 107 R N -0.165 120.559 120.500 0.373 0.000 2.502 107 R HA -0.010 4.330 4.340 0.000 0.000 0.292 107 R C 0.910 177.397 176.300 0.311 0.000 0.998 107 R CA -0.312 56.021 56.100 0.389 0.000 1.056 107 R CB 0.482 30.932 30.300 0.249 0.000 0.939 107 R HN 0.386 nan 8.270 nan 0.000 0.411 108 c N 2.019 120.775 118.600 0.260 0.000 2.419 108 c HA -0.105 4.465 4.570 0.000 0.000 0.281 108 c C 1.701 175.853 174.090 0.103 0.000 1.336 108 c CA 0.929 57.347 56.329 0.147 0.000 1.770 108 c CB -1.045 41.480 42.510 0.026 0.000 1.929 108 c HN 0.899 nan 8.230 nan 0.000 0.509 109 D N 0.660 121.116 120.400 0.093 0.000 2.350 109 D HA -0.137 4.503 4.640 0.000 0.000 0.216 109 D C 1.917 178.261 176.300 0.073 0.000 0.968 109 D CA 0.732 54.773 54.000 0.068 0.000 0.894 109 D CB -0.546 40.289 40.800 0.058 0.000 0.909 109 D HN 0.448 nan 8.370 nan 0.000 0.520 110 R N -0.295 120.264 120.500 0.098 0.000 2.276 110 R HA 0.207 4.547 4.340 0.000 0.000 0.203 110 R C 0.268 176.613 176.300 0.076 0.000 1.017 110 R CA 0.130 56.280 56.100 0.084 0.000 1.010 110 R CB 0.023 30.383 30.300 0.099 0.000 0.900 110 R HN 0.266 nan 8.270 nan 0.000 0.469 111 L N 2.368 123.646 121.223 0.092 0.000 2.343 111 L HA 0.366 4.707 4.340 0.000 0.000 0.275 111 L C -1.994 174.915 176.870 0.065 0.000 1.056 111 L CA -2.401 52.492 54.840 0.088 0.000 0.804 111 L CB 1.053 43.190 42.059 0.130 0.000 1.203 111 L HN -0.147 nan 8.230 nan 0.000 0.440 112 P HA 0.120 nan 4.420 nan 0.000 0.274 112 P C -0.982 176.347 177.300 0.048 0.000 1.231 112 P CA -0.429 62.699 63.100 0.047 0.000 0.790 112 P CB 0.925 32.652 31.700 0.046 0.000 0.951 113 E N 1.101 121.322 120.200 0.036 0.000 2.349 113 E HA 0.103 4.454 4.350 0.000 0.000 0.262 113 E C 0.436 177.054 176.600 0.031 0.000 1.088 113 E CA -0.285 56.133 56.400 0.030 0.000 0.899 113 E CB 0.695 30.407 29.700 0.020 0.000 1.044 113 E HN 0.476 nan 8.360 nan 0.000 0.420 114 Q N -0.710 119.107 119.800 0.028 0.000 2.471 114 Q HA 0.383 4.723 4.340 0.000 0.000 0.223 114 Q C 0.778 176.788 176.000 0.017 0.000 1.045 114 Q CA 0.205 56.023 55.803 0.026 0.000 0.956 114 Q CB 0.292 29.045 28.738 0.023 0.000 1.249 114 Q HN 0.706 nan 8.270 nan 0.000 0.549 115 G N 0.436 109.244 108.800 0.013 0.000 2.136 115 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 115 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 115 G C -0.408 174.497 174.900 0.009 0.000 0.989 115 G CA 0.118 45.222 45.100 0.008 0.000 0.682 115 G HN 0.843 nan 8.290 nan 0.000 0.522 116 N N 0.339 119.047 118.700 0.012 0.000 2.564 116 N HA 0.554 5.294 4.740 0.000 0.000 0.248 116 N C -0.929 174.589 175.510 0.013 0.000 0.986 116 N CA -2.309 50.748 53.050 0.013 0.000 0.921 116 N CB 1.842 40.339 38.487 0.018 0.000 1.136 116 N HN -0.057 nan 8.380 nan 0.000 0.509 117 P HA -0.085 nan 4.420 nan 0.000 0.217 117 P C 0.127 177.439 177.300 0.020 0.000 1.148 117 P CA 1.162 64.268 63.100 0.009 0.000 0.828 117 P CB 0.391 32.095 31.700 0.007 0.000 0.783 118 D N -2.040 118.374 120.400 0.023 0.000 2.349 118 D HA 0.027 4.667 4.640 0.000 0.000 0.215 118 D C 0.101 176.427 176.300 0.043 0.000 1.016 118 D CA 0.992 55.011 54.000 0.031 0.000 0.870 118 D CB 0.096 40.910 40.800 0.022 0.000 0.917 118 D HN 0.151 nan 8.370 nan 0.000 0.524 119 T N 1.458 116.037 114.554 0.041 0.000 3.198 119 T HA 0.288 4.639 4.350 0.000 0.000 0.352 119 T C 0.341 175.072 174.700 0.051 0.000 1.197 119 T CA -0.473 61.658 62.100 0.051 0.000 1.427 119 T CB 0.921 69.811 68.868 0.038 0.000 0.983 119 T HN -0.104 nan 8.240 nan 0.000 0.560 120 L N 2.493 123.753 121.223 0.061 0.000 2.452 120 L HA 0.682 5.022 4.340 0.000 0.000 0.267 120 L C 0.752 177.650 176.870 0.046 0.000 1.188 120 L CA -0.543 54.312 54.840 0.027 0.000 0.821 120 L CB 0.444 42.475 42.059 -0.046 0.000 1.102 120 L HN 0.724 nan 8.230 nan 0.000 0.470 121 c N 0.628 119.250 118.600 0.036 0.000 3.288 121 c HA 0.585 5.155 4.570 0.000 0.000 0.318 121 c C -0.451 173.687 174.090 0.081 0.000 1.356 121 c CA -1.303 55.067 56.329 0.069 0.000 1.359 121 c CB 1.469 44.029 42.510 0.084 0.000 1.688 121 c HN 0.766 nan 8.230 nan 0.000 0.467 122 M N 1.992 121.677 119.600 0.142 0.000 2.108 122 M HA 0.260 4.740 4.480 0.000 0.000 0.354 122 M C -0.179 176.272 176.300 0.251 0.000 1.229 122 M CA 0.423 55.848 55.300 0.209 0.000 1.081 122 M CB 0.802 33.615 32.600 0.356 0.000 1.606 122 M HN 0.884 nan 8.290 nan 0.000 0.467 123 D N 2.313 122.812 120.400 0.165 0.000 2.643 123 D HA 0.024 4.664 4.640 0.000 0.000 0.244 123 D C -0.557 175.795 176.300 0.087 0.000 1.257 123 D CA -0.306 53.771 54.000 0.128 0.000 0.831 123 D CB 0.028 40.868 40.800 0.067 0.000 1.043 123 D HN 0.399 nan 8.370 nan 0.000 0.488 124 Y N 1.781 122.021 120.300 -0.100 0.000 2.895 124 Y HA 0.065 4.615 4.550 0.000 0.000 0.334 124 Y C -0.075 175.698 175.900 -0.212 0.000 1.261 124 Y CA 0.259 58.190 58.100 -0.282 0.000 1.560 124 Y CB 0.355 38.362 38.460 -0.755 0.000 1.253 124 Y HN 0.057 nan 8.280 nan 0.000 0.582 125 E N 7.666 127.514 120.200 -0.586 0.000 2.186 125 E HA 0.267 4.618 4.350 0.000 0.000 0.255 125 E C -0.658 175.495 176.600 -0.744 0.000 0.881 125 E CA -0.855 55.209 56.400 -0.560 0.000 0.752 125 E CB 0.738 30.291 29.700 -0.244 0.000 1.176 125 E HN 0.850 nan 8.360 nan 0.000 0.421 126 R N 0.000 119.984 120.500 -0.860 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 55.779 56.100 -0.534 0.000 0.921 126 R CB 0.000 30.075 30.300 -0.375 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535