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 3bgd_1_A DATA FIRST_RESID 9 DATA SEQUENCE PDAEVQKNQV LTLEDWKEKW VTRHISFHQE QGHQLLKKHL DTFLKGQSGL DATA SEQUENCE RVFFPLCGKA IEMKWFADRG HTVVGVEISE IGIREFFAEQ NLSYTEEPLA DATA SEQUENCE EIAGAKVFKS SSGSISLYCC SIFDLPRANI GKFDRIWDRG ALVAINPGDH DATA SEQUENCE DRYADIILSL LRKEFQYLVA VLSYDPTKHA GPPFYVPSAE LKRLFGTKCS DATA SEQUENCE MQCLEEVDAL EERHKAWGLD YLFEKLYLLT EK 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.334 177.300 0.057 0.000 1.155 9 P CA 0.000 63.123 63.100 0.039 0.000 0.800 9 P CB 0.000 31.721 31.700 0.034 0.000 0.726 10 D N 1.185 121.631 120.400 0.077 0.000 2.157 10 D HA -0.188 4.453 4.640 0.001 0.000 0.191 10 D C 1.775 178.178 176.300 0.173 0.000 1.004 10 D CA 2.333 56.397 54.000 0.106 0.000 0.854 10 D CB -0.298 40.569 40.800 0.112 0.000 0.936 10 D HN 0.562 nan 8.370 nan 0.000 0.446 11 A N 0.473 123.398 122.820 0.174 0.000 2.178 11 A HA -0.159 4.161 4.320 0.001 0.000 0.218 11 A C 1.602 179.220 177.584 0.058 0.000 1.157 11 A CA 1.622 53.737 52.037 0.129 0.000 0.689 11 A CB -0.384 18.643 19.000 0.045 0.000 0.787 11 A HN 0.518 nan 8.150 nan 0.000 0.465 12 E N -0.953 119.275 120.200 0.047 0.000 2.714 12 E HA 0.182 4.532 4.350 0.001 0.000 0.219 12 E C 0.602 177.210 176.600 0.014 0.000 0.979 12 E CA 0.275 56.678 56.400 0.006 0.000 1.092 12 E CB -0.071 29.621 29.700 -0.012 0.000 1.049 12 E HN 0.131 nan 8.360 nan 0.000 0.487 13 V N 1.410 121.352 119.914 0.046 0.000 2.453 13 V HA -0.261 3.859 4.120 0.001 0.000 0.252 13 V C 1.930 178.050 176.094 0.043 0.000 1.068 13 V CA 2.174 64.501 62.300 0.044 0.000 1.070 13 V CB -0.425 31.433 31.823 0.058 0.000 0.664 13 V HN 0.360 nan 8.190 nan 0.000 0.461 14 Q N -0.882 118.950 119.800 0.053 0.000 2.247 14 Q HA 0.061 4.402 4.340 0.001 0.000 0.211 14 Q C 2.079 178.050 176.000 -0.047 0.000 0.861 14 Q CA -0.113 55.726 55.803 0.061 0.000 0.949 14 Q CB 0.161 29.011 28.738 0.188 0.000 1.115 14 Q HN 0.657 nan 8.270 nan 0.000 0.507 15 K N 1.178 121.536 120.400 -0.071 0.000 2.173 15 K HA -0.189 4.131 4.320 0.001 0.000 0.207 15 K C 0.730 177.245 176.600 -0.142 0.000 1.046 15 K CA 1.506 57.715 56.287 -0.131 0.000 0.929 15 K CB 0.114 32.559 32.500 -0.092 0.000 0.720 15 K HN 0.146 nan 8.250 nan 0.000 0.453 16 N N 0.850 119.496 118.700 -0.090 0.000 2.203 16 N HA 0.024 4.764 4.740 0.001 0.000 0.207 16 N C -0.457 175.018 175.510 -0.057 0.000 1.130 16 N CA 0.050 53.053 53.050 -0.078 0.000 0.861 16 N CB 0.675 39.131 38.487 -0.051 0.000 1.005 16 N HN 0.336 nan 8.380 nan 0.000 0.507 17 Q N 1.118 120.892 119.800 -0.043 0.000 2.332 17 Q HA 0.305 4.646 4.340 0.001 0.000 0.263 17 Q C 0.006 176.024 176.000 0.031 0.000 0.979 17 Q CA -0.076 55.753 55.803 0.043 0.000 0.885 17 Q CB 1.641 30.498 28.738 0.198 0.000 1.218 17 Q HN 0.039 nan 8.270 nan 0.000 0.405 18 V N 0.228 120.195 119.914 0.087 0.000 2.962 18 V HA 0.741 4.862 4.120 0.001 0.000 0.313 18 V C -1.377 174.809 176.094 0.152 0.000 1.099 18 V CA -1.138 61.228 62.300 0.109 0.000 0.971 18 V CB 1.924 33.772 31.823 0.041 0.000 1.028 18 V HN 0.558 nan 8.190 nan 0.000 0.430 19 L N 3.110 124.456 121.223 0.205 0.000 2.385 19 L HA 0.813 5.153 4.340 0.001 0.000 0.273 19 L C 0.498 177.468 176.870 0.166 0.000 0.990 19 L CA 0.373 55.249 54.840 0.060 0.000 0.821 19 L CB 2.241 44.216 42.059 -0.139 0.000 1.279 19 L HN 1.211 nan 8.230 nan 0.000 0.412 20 T N 0.863 115.479 114.554 0.103 0.000 2.824 20 T HA 0.334 4.685 4.350 0.001 0.000 0.277 20 T C 1.467 176.344 174.700 0.294 0.000 0.975 20 T CA -0.557 61.649 62.100 0.177 0.000 0.966 20 T CB 0.563 69.492 68.868 0.101 0.000 1.054 20 T HN 0.531 nan 8.240 nan 0.000 0.533 21 L N 0.257 121.654 121.223 0.289 0.000 2.127 21 L HA -0.076 4.265 4.340 0.001 0.000 0.211 21 L C 2.906 179.942 176.870 0.276 0.000 1.089 21 L CA 1.287 56.318 54.840 0.319 0.000 0.757 21 L CB -0.517 41.676 42.059 0.224 0.000 0.899 21 L HN 0.685 nan 8.230 nan 0.000 0.434 22 E N -0.105 120.205 120.200 0.182 0.000 2.107 22 E HA -0.157 4.193 4.350 0.001 0.000 0.191 22 E C 1.773 178.442 176.600 0.116 0.000 0.982 22 E CA 0.847 57.329 56.400 0.137 0.000 0.809 22 E CB -0.282 29.471 29.700 0.089 0.000 0.756 22 E HN 0.455 nan 8.360 nan 0.000 0.459 23 D N 0.168 120.606 120.400 0.062 0.000 2.104 23 D HA -0.181 4.459 4.640 0.001 0.000 0.194 23 D C 1.888 178.166 176.300 -0.038 0.000 0.994 23 D CA 0.891 54.858 54.000 -0.056 0.000 0.830 23 D CB -0.521 40.168 40.800 -0.186 0.000 0.959 23 D HN 0.280 nan 8.370 nan 0.000 0.452 24 W N 1.364 122.731 121.300 0.111 0.000 2.355 24 W HA -0.112 4.548 4.660 0.000 0.000 0.309 24 W C 2.618 179.297 176.519 0.268 0.000 1.206 24 W CA 0.744 58.192 57.345 0.171 0.000 1.284 24 W CB -0.182 29.382 29.460 0.172 0.000 1.145 24 W HN -0.048 nan 8.180 nan 0.000 0.502 25 K N 0.120 120.790 120.400 0.450 0.000 2.113 25 K HA -0.259 4.062 4.320 0.001 0.000 0.208 25 K C 1.833 178.617 176.600 0.306 0.000 1.047 25 K CA 1.892 58.395 56.287 0.360 0.000 0.928 25 K CB -0.307 32.332 32.500 0.232 0.000 0.716 25 K HN 0.211 nan 8.250 nan 0.000 0.446 26 E N 0.946 121.265 120.200 0.199 0.000 2.152 26 E HA -0.159 4.191 4.350 0.001 0.000 0.192 26 E C 1.513 178.178 176.600 0.108 0.000 0.983 26 E CA 0.991 57.460 56.400 0.116 0.000 0.818 26 E CB 0.233 29.948 29.700 0.025 0.000 0.758 26 E HN 0.165 nan 8.360 nan 0.000 0.467 27 K N -0.363 120.101 120.400 0.107 0.000 2.097 27 K HA -0.165 4.155 4.320 0.001 0.000 0.206 27 K C 1.733 178.399 176.600 0.110 0.000 1.049 27 K CA 1.595 57.915 56.287 0.054 0.000 0.933 27 K CB -0.177 32.342 32.500 0.031 0.000 0.717 27 K HN 0.263 nan 8.250 nan 0.000 0.442 28 W N 0.385 121.808 121.300 0.206 0.000 2.379 28 W HA -0.172 4.488 4.660 0.001 0.000 0.307 28 W C 2.071 178.657 176.519 0.111 0.000 1.200 28 W CA 0.485 57.930 57.345 0.166 0.000 1.297 28 W CB -0.514 29.047 29.460 0.169 0.000 1.140 28 W HN -0.200 nan 8.180 nan 0.000 0.507 29 V N 0.391 120.504 119.914 0.333 0.000 2.287 29 V HA -0.339 3.782 4.120 0.001 0.000 0.248 29 V C 2.325 178.519 176.094 0.167 0.000 1.053 29 V CA 2.611 65.036 62.300 0.208 0.000 1.027 29 V CB -1.615 30.301 31.823 0.155 0.000 0.646 29 V HN 0.401 nan 8.190 nan 0.000 0.447 30 T N -3.287 111.366 114.554 0.166 0.000 3.113 30 T HA 0.020 4.370 4.350 0.001 0.000 0.256 30 T C 0.962 175.794 174.700 0.221 0.000 1.131 30 T CA 0.053 62.266 62.100 0.189 0.000 1.074 30 T CB -0.023 68.953 68.868 0.180 0.000 0.944 30 T HN 0.450 nan 8.240 nan 0.000 0.516 31 R N -0.027 120.562 120.500 0.149 0.000 3.762 31 R HA -0.124 4.217 4.340 0.001 0.000 0.328 31 R C -1.319 174.904 176.300 -0.128 0.000 1.164 31 R CA 0.543 56.640 56.100 -0.005 0.000 0.861 31 R CB -3.021 27.258 30.300 -0.035 0.000 1.408 31 R HN 0.621 nan 8.270 nan 0.000 0.502 32 H N 0.715 119.690 119.070 -0.158 0.000 2.820 32 H HA 0.264 4.820 4.556 0.001 0.000 0.248 32 H C 0.817 175.957 175.328 -0.313 0.000 1.714 32 H CA -0.225 55.717 56.048 -0.177 0.000 1.334 32 H CB 0.275 29.970 29.762 -0.111 0.000 1.693 32 H HN 0.057 nan 8.280 nan 0.000 0.548 33 I N 1.618 121.919 120.570 -0.449 0.000 3.176 33 I HA 0.011 4.181 4.170 0.001 0.000 0.339 33 I C 1.474 177.046 176.117 -0.910 0.000 1.505 33 I CA 0.022 60.693 61.300 -1.050 0.000 0.969 33 I CB -0.336 36.947 38.000 -1.195 0.000 1.636 33 I HN 0.418 nan 8.210 nan 0.000 0.523 34 S N 0.875 116.316 115.700 -0.433 0.000 2.469 34 S HA -0.188 4.282 4.470 0.001 0.000 0.238 34 S C 1.841 176.373 174.600 -0.113 0.000 0.998 34 S CA 0.684 58.762 58.200 -0.203 0.000 0.957 34 S CB -0.790 62.385 63.200 -0.041 0.000 0.764 34 S HN 0.472 nan 8.310 nan 0.000 0.514 35 F N 1.396 121.403 119.950 0.094 0.000 2.365 35 F HA 0.270 4.798 4.527 0.000 0.000 0.300 35 F C 1.041 176.933 175.800 0.152 0.000 1.090 35 F CA -0.286 57.798 58.000 0.141 0.000 1.408 35 F CB -1.636 37.468 39.000 0.173 0.000 1.060 35 F HN 0.258 nan 8.300 nan 0.000 0.534 36 H N 2.050 121.045 119.070 -0.126 0.000 2.886 36 H HA 0.249 4.806 4.556 0.001 0.000 0.329 36 H C -0.534 174.842 175.328 0.081 0.000 1.044 36 H CA 0.002 56.091 56.048 0.068 0.000 1.456 36 H CB 0.398 30.113 29.762 -0.079 0.000 1.464 36 H HN 0.351 nan 8.280 nan 0.000 0.573 37 Q N 4.380 123.917 119.800 -0.439 0.000 2.431 37 Q HA 0.071 4.411 4.340 0.001 0.000 0.249 37 Q C 0.417 176.123 176.000 -0.490 0.000 1.025 37 Q CA -0.511 55.118 55.803 -0.290 0.000 0.835 37 Q CB 1.199 29.909 28.738 -0.047 0.000 1.207 37 Q HN 0.768 nan 8.270 nan 0.000 0.490 38 E N 0.899 120.917 120.200 -0.302 0.000 2.209 38 E HA -0.191 4.159 4.350 0.001 0.000 0.196 38 E C 0.890 177.495 176.600 0.008 0.000 0.993 38 E CA 1.223 57.568 56.400 -0.091 0.000 0.819 38 E CB 0.279 29.997 29.700 0.031 0.000 0.745 38 E HN 0.435 nan 8.360 nan 0.000 0.477 39 Q N -0.402 119.409 119.800 0.019 0.000 2.219 39 Q HA 0.254 4.594 4.340 0.001 0.000 0.209 39 Q C 0.520 176.644 176.000 0.205 0.000 0.854 39 Q CA 0.475 56.343 55.803 0.109 0.000 0.960 39 Q CB 1.031 29.815 28.738 0.077 0.000 1.116 39 Q HN 0.210 nan 8.270 nan 0.000 0.500 40 G N 1.283 110.147 108.800 0.107 0.000 2.846 40 G HA2 -0.271 3.689 3.960 0.001 0.000 0.660 40 G HA3 -0.271 3.689 3.960 0.001 0.000 0.660 40 G C -0.711 174.317 174.900 0.213 0.000 1.464 40 G CA -0.560 44.606 45.100 0.111 0.000 0.891 40 G HN 0.454 nan 8.290 nan 0.000 0.552 41 H N 1.458 120.603 119.070 0.125 0.000 2.848 41 H HA 0.175 4.732 4.556 0.001 0.000 0.317 41 H C 1.463 176.920 175.328 0.215 0.000 1.046 41 H CA 0.311 56.468 56.048 0.182 0.000 1.470 41 H CB 1.008 30.920 29.762 0.249 0.000 1.483 41 H HN 0.492 nan 8.280 nan 0.000 0.548 42 Q N 4.474 124.195 119.800 -0.131 0.000 2.187 42 Q HA -0.043 4.297 4.340 0.001 0.000 0.199 42 Q C 2.398 178.437 176.000 0.064 0.000 0.957 42 Q CA 0.551 56.346 55.803 -0.013 0.000 0.857 42 Q CB 0.292 28.990 28.738 -0.067 0.000 0.929 42 Q HN 0.742 nan 8.270 nan 0.000 0.453 43 L N 0.018 121.317 121.223 0.125 0.000 2.109 43 L HA -0.137 4.204 4.340 0.001 0.000 0.207 43 L C 2.248 179.325 176.870 0.345 0.000 1.086 43 L CA 0.385 55.412 54.840 0.311 0.000 0.760 43 L CB -0.508 41.800 42.059 0.416 0.000 0.910 43 L HN 0.184 nan 8.230 nan 0.000 0.437 44 L N 0.664 122.081 121.223 0.325 0.000 2.012 44 L HA -0.249 4.092 4.340 0.001 0.000 0.210 44 L C 2.557 179.461 176.870 0.057 0.000 1.073 44 L CA 1.901 56.704 54.840 -0.062 0.000 0.748 44 L CB -0.699 40.985 42.059 -0.626 0.000 0.891 44 L HN 0.162 nan 8.230 nan 0.000 0.431 45 K N -0.142 120.343 120.400 0.141 0.000 2.032 45 K HA -0.294 4.026 4.320 0.001 0.000 0.209 45 K C 2.333 178.894 176.600 -0.065 0.000 1.048 45 K CA 2.149 58.429 56.287 -0.012 0.000 0.927 45 K CB -0.290 32.175 32.500 -0.058 0.000 0.712 45 K HN 0.431 nan 8.250 nan 0.000 0.441 46 K N -0.524 119.855 120.400 -0.035 0.000 2.097 46 K HA -0.179 4.142 4.320 0.001 0.000 0.206 46 K C 1.361 177.831 176.600 -0.216 0.000 1.049 46 K CA 1.535 57.743 56.287 -0.132 0.000 0.933 46 K CB -0.059 32.356 32.500 -0.142 0.000 0.717 46 K HN 0.383 nan 8.250 nan 0.000 0.442 47 H N -0.251 118.820 119.070 0.001 0.000 2.551 47 H HA 0.026 4.582 4.556 0.000 0.000 0.271 47 H C 1.590 176.949 175.328 0.052 0.000 0.984 47 H CA 0.105 56.167 56.048 0.023 0.000 1.164 47 H CB 0.662 30.436 29.762 0.019 0.000 1.437 47 H HN 0.160 nan 8.280 nan 0.000 0.550 48 L N 1.323 122.603 121.223 0.094 0.000 1.994 48 L HA -0.137 4.203 4.340 0.001 0.000 0.208 48 L C 1.533 178.490 176.870 0.145 0.000 1.071 48 L CA 1.783 56.687 54.840 0.106 0.000 0.745 48 L CB -0.358 41.681 42.059 -0.033 0.000 0.892 48 L HN -0.010 nan 8.230 nan 0.000 0.431 49 D N -1.192 119.247 120.400 0.065 0.000 2.133 49 D HA -0.192 4.448 4.640 0.001 0.000 0.195 49 D C 2.080 178.450 176.300 0.116 0.000 0.997 49 D CA 1.923 55.964 54.000 0.068 0.000 0.840 49 D CB -0.270 40.542 40.800 0.020 0.000 0.947 49 D HN 0.383 nan 8.370 nan 0.000 0.452 50 T N 0.022 114.660 114.554 0.139 0.000 2.777 50 T HA -0.142 4.208 4.350 0.001 0.000 0.266 50 T C 1.652 176.497 174.700 0.242 0.000 1.040 50 T CA 0.495 62.696 62.100 0.169 0.000 1.141 50 T CB -0.492 68.483 68.868 0.178 0.000 0.868 50 T HN 0.075 nan 8.240 nan 0.000 0.444 51 F N 1.540 121.566 119.950 0.127 0.000 2.147 51 F HA -0.040 4.487 4.527 0.001 0.000 0.301 51 F C 1.636 177.515 175.800 0.131 0.000 1.084 51 F CA 1.058 59.147 58.000 0.147 0.000 1.268 51 F CB -0.342 38.778 39.000 0.200 0.000 1.009 51 F HN 0.109 nan 8.300 nan 0.000 0.486 52 L N -0.843 120.491 121.223 0.184 0.000 2.693 52 L HA 0.112 4.452 4.340 0.001 0.000 0.235 52 L C 0.741 177.665 176.870 0.090 0.000 1.127 52 L CA -0.198 54.686 54.840 0.075 0.000 0.914 52 L CB -0.264 41.871 42.059 0.128 0.000 1.193 52 L HN -0.232 nan 8.230 nan 0.000 0.502 53 K N 1.384 121.839 120.400 0.092 0.000 2.504 53 K HA 0.008 4.328 4.320 0.001 0.000 0.278 53 K C 1.223 177.863 176.600 0.067 0.000 1.025 53 K CA 1.067 57.400 56.287 0.077 0.000 1.093 53 K CB 0.143 32.685 32.500 0.069 0.000 0.873 53 K HN 0.268 nan 8.250 nan 0.000 0.483 54 G N 2.669 111.510 108.800 0.068 0.000 2.166 54 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 54 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 54 G C -0.104 174.836 174.900 0.067 0.000 0.986 54 G CA 0.652 45.787 45.100 0.058 0.000 0.683 54 G HN 0.636 nan 8.290 nan 0.000 0.527 55 Q N -0.505 119.352 119.800 0.096 0.000 2.399 55 Q HA 0.715 5.055 4.340 0.001 0.000 0.276 55 Q C -0.112 176.008 176.000 0.200 0.000 1.098 55 Q CA -0.095 55.780 55.803 0.120 0.000 0.827 55 Q CB 2.206 31.003 28.738 0.099 0.000 1.386 55 Q HN 0.687 nan 8.270 nan 0.000 0.443 56 S N -0.897 114.907 115.700 0.174 0.000 2.564 56 S HA 0.723 5.194 4.470 0.001 0.000 0.274 56 S C 0.128 174.800 174.600 0.120 0.000 1.124 56 S CA -0.149 58.130 58.200 0.132 0.000 0.869 56 S CB 1.683 64.902 63.200 0.032 0.000 1.105 56 S HN 1.121 nan 8.310 nan 0.000 0.472 57 G N 1.195 110.014 108.800 0.032 0.000 2.246 57 G HA2 -0.192 3.769 3.960 0.001 0.000 0.273 57 G HA3 -0.192 3.769 3.960 0.001 0.000 0.273 57 G C -0.181 174.865 174.900 0.244 0.000 1.055 57 G CA 0.316 45.480 45.100 0.108 0.000 0.851 57 G HN 0.877 nan 8.290 nan 0.000 0.500 58 L N -0.855 120.671 121.223 0.506 0.000 2.453 58 L HA 0.479 4.819 4.340 0.001 0.000 0.261 58 L C 1.364 178.389 176.870 0.257 0.000 1.179 58 L CA -0.555 54.457 54.840 0.287 0.000 0.813 58 L CB 0.576 42.715 42.059 0.134 0.000 1.110 58 L HN 0.150 nan 8.230 nan 0.000 0.466 59 R N 1.009 121.620 120.500 0.185 0.000 2.255 59 R HA 0.517 4.858 4.340 0.001 0.000 0.326 59 R C -1.294 175.239 176.300 0.387 0.000 0.986 59 R CA -0.539 55.717 56.100 0.261 0.000 0.847 59 R CB 1.594 31.950 30.300 0.094 0.000 1.111 59 R HN 0.306 nan 8.270 nan 0.000 0.452 60 V N 4.608 124.745 119.914 0.371 0.000 2.495 60 V HA 0.413 4.534 4.120 0.001 0.000 0.298 60 V C -0.742 175.469 176.094 0.196 0.000 1.031 60 V CA -0.870 61.543 62.300 0.189 0.000 0.871 60 V CB 1.575 33.337 31.823 -0.102 0.000 0.988 60 V HN 0.534 nan 8.190 nan 0.000 0.432 61 F N 5.029 124.829 119.950 -0.250 0.000 2.469 61 F HA 0.759 5.287 4.527 0.001 0.000 0.332 61 F C -1.130 174.578 175.800 -0.154 0.000 1.103 61 F CA -1.477 56.213 58.000 -0.517 0.000 0.979 61 F CB 1.576 39.797 39.000 -1.298 0.000 1.137 61 F HN 0.347 nan 8.300 nan 0.000 0.463 62 F N 7.236 126.544 119.950 -1.070 0.000 2.359 62 F HA 0.406 4.933 4.527 0.001 0.000 0.369 62 F C -2.212 172.881 175.800 -1.179 0.000 1.084 62 F CA -2.952 54.557 58.000 -0.818 0.000 1.096 62 F CB 0.638 39.385 39.000 -0.422 0.000 1.335 62 F HN 0.250 nan 8.300 nan 0.000 0.457 63 P HA 0.058 nan 4.420 nan 0.000 0.268 63 P C -0.082 177.015 177.300 -0.338 0.000 1.204 63 P CA -0.072 62.655 63.100 -0.623 0.000 0.768 63 P CB 1.198 32.784 31.700 -0.189 0.000 0.842 64 L N 1.662 122.726 121.223 -0.264 0.000 3.713 64 L HA -0.224 4.117 4.340 0.001 0.000 0.499 64 L C 1.504 178.245 176.870 -0.214 0.000 1.281 64 L CA 0.831 55.514 54.840 -0.261 0.000 0.796 64 L CB -2.273 39.596 42.059 -0.317 0.000 1.535 64 L HN 0.605 nan 8.230 nan 0.000 0.851 65 C N -2.628 116.571 119.300 -0.169 0.000 2.514 65 C HA 0.557 5.017 4.460 0.001 0.000 0.271 65 C C 2.272 177.255 174.990 -0.011 0.000 1.399 65 C CA 0.091 59.061 59.018 -0.080 0.000 1.765 65 C CB -1.066 26.569 27.740 -0.175 0.000 1.893 65 C HN 1.367 nan 8.230 nan 0.000 0.531 66 G N 2.503 111.302 108.800 -0.003 0.000 2.651 66 G HA2 -0.365 3.596 3.960 0.001 0.000 0.315 66 G HA3 -0.365 3.596 3.960 0.001 0.000 0.315 66 G C 0.341 175.265 174.900 0.041 0.000 1.258 66 G CA 0.973 46.201 45.100 0.214 0.000 1.002 66 G HN 1.089 nan 8.290 nan 0.000 0.551 67 K N 0.118 120.661 120.400 0.239 0.000 3.010 67 K HA 0.727 5.047 4.320 0.001 0.000 0.211 67 K C 0.459 177.261 176.600 0.338 0.000 1.146 67 K CA 0.386 56.771 56.287 0.164 0.000 1.070 67 K CB 0.771 33.345 32.500 0.123 0.000 0.908 67 K HN 1.231 nan 8.250 nan 0.000 0.463 68 A N 1.965 124.928 122.820 0.239 0.000 2.561 68 A HA 0.055 4.375 4.320 0.001 0.000 0.251 68 A C 1.146 178.837 177.584 0.178 0.000 1.062 68 A CA -0.333 51.866 52.037 0.270 0.000 0.761 68 A CB -0.552 18.615 19.000 0.277 0.000 0.986 68 A HN 0.826 nan 8.150 nan 0.000 0.510 69 I N -0.090 120.556 120.570 0.127 0.000 2.830 69 I HA -0.074 4.097 4.170 0.001 0.000 0.263 69 I C 1.286 177.155 176.117 -0.414 0.000 1.230 69 I CA 1.405 62.713 61.300 0.013 0.000 1.480 69 I CB -0.272 37.746 38.000 0.030 0.000 1.095 69 I HN 0.613 nan 8.210 nan 0.000 0.455 70 E N 1.500 121.290 120.200 -0.683 0.000 2.333 70 E HA -0.131 4.220 4.350 0.001 0.000 0.198 70 E C 2.072 178.572 176.600 -0.166 0.000 1.007 70 E CA 1.292 57.104 56.400 -0.981 0.000 0.845 70 E CB -0.436 28.863 29.700 -0.668 0.000 0.766 70 E HN 0.586 nan 8.360 nan 0.000 0.507 71 M N 0.220 119.649 119.600 -0.285 0.000 2.149 71 M HA -0.173 4.307 4.480 0.001 0.000 0.261 71 M C 2.051 178.383 176.300 0.053 0.000 1.064 71 M CA 1.266 56.292 55.300 -0.457 0.000 1.102 71 M CB -0.160 31.899 32.600 -0.902 0.000 1.369 71 M HN -0.084 nan 8.290 nan 0.000 0.408 72 K N 0.012 120.511 120.400 0.165 0.000 2.217 72 K HA -0.128 4.193 4.320 0.001 0.000 0.202 72 K C 1.439 178.243 176.600 0.340 0.000 1.051 72 K CA 1.229 57.667 56.287 0.252 0.000 0.952 72 K CB -0.183 32.434 32.500 0.195 0.000 0.736 72 K HN 0.318 nan 8.250 nan 0.000 0.453 73 W N -0.073 121.286 121.300 0.099 0.000 2.363 73 W HA -0.027 4.634 4.660 0.000 0.000 0.296 73 W C 1.743 178.242 176.519 -0.033 0.000 1.212 73 W CA 0.573 57.904 57.345 -0.023 0.000 1.260 73 W CB -1.161 28.202 29.460 -0.162 0.000 1.131 73 W HN 0.023 nan 8.180 nan 0.000 0.530 74 F N 0.441 120.624 119.950 0.388 0.000 2.149 74 F HA -0.027 4.500 4.527 0.001 0.000 0.294 74 F C 2.585 178.589 175.800 0.340 0.000 1.095 74 F CA 1.728 59.957 58.000 0.381 0.000 1.276 74 F CB -1.250 37.963 39.000 0.355 0.000 1.023 74 F HN -0.170 nan 8.300 nan 0.000 0.480 75 A N -0.211 122.861 122.820 0.420 0.000 1.933 75 A HA -0.197 4.124 4.320 0.001 0.000 0.218 75 A C 1.796 179.510 177.584 0.217 0.000 1.175 75 A CA 2.018 54.229 52.037 0.290 0.000 0.628 75 A CB -0.790 18.354 19.000 0.240 0.000 0.814 75 A HN 0.256 nan 8.150 nan 0.000 0.444 76 D N -0.770 119.758 120.400 0.214 0.000 2.263 76 D HA -0.056 4.585 4.640 0.001 0.000 0.208 76 D C 1.675 178.040 176.300 0.108 0.000 0.971 76 D CA 0.864 54.953 54.000 0.148 0.000 0.867 76 D CB -0.113 40.773 40.800 0.144 0.000 0.929 76 D HN 0.424 nan 8.370 nan 0.000 0.492 77 R N -1.185 119.399 120.500 0.139 0.000 2.468 77 R HA 0.296 4.636 4.340 0.001 0.000 0.280 77 R C 0.869 177.098 176.300 -0.119 0.000 0.963 77 R CA 0.348 56.492 56.100 0.073 0.000 1.083 77 R CB 0.871 31.288 30.300 0.195 0.000 1.200 77 R HN 0.076 nan 8.270 nan 0.000 0.541 78 G N 0.639 109.393 108.800 -0.077 0.000 2.141 78 G HA2 -0.213 3.748 3.960 0.001 0.000 0.231 78 G HA3 -0.213 3.748 3.960 0.001 0.000 0.231 78 G C -0.265 174.503 174.900 -0.220 0.000 0.984 78 G CA -0.440 44.568 45.100 -0.153 0.000 0.660 78 G HN 0.340 nan 8.290 nan 0.000 0.525 79 H N 0.145 119.332 119.070 0.196 0.000 2.502 79 H HA 0.594 5.150 4.556 0.001 0.000 0.338 79 H C -0.042 175.412 175.328 0.210 0.000 1.155 79 H CA 0.190 56.370 56.048 0.219 0.000 1.237 79 H CB 1.487 31.444 29.762 0.324 0.000 1.534 79 H HN 0.095 nan 8.280 nan 0.000 0.523 80 T N 2.315 117.058 114.554 0.315 0.000 2.837 80 T HA 0.345 4.695 4.350 0.001 0.000 0.285 80 T C 0.053 174.921 174.700 0.281 0.000 0.984 80 T CA -0.569 61.681 62.100 0.252 0.000 1.049 80 T CB 0.691 69.679 68.868 0.200 0.000 0.947 80 T HN 0.181 nan 8.240 nan 0.000 0.472 81 V N 4.075 124.131 119.914 0.237 0.000 2.540 81 V HA 0.558 4.678 4.120 0.001 0.000 0.302 81 V C -0.379 175.830 176.094 0.193 0.000 1.035 81 V CA -0.739 61.666 62.300 0.175 0.000 0.873 81 V CB 1.959 33.794 31.823 0.020 0.000 0.992 81 V HN 0.666 nan 8.190 nan 0.000 0.428 82 V N 3.294 123.358 119.914 0.251 0.000 2.604 82 V HA 0.926 5.046 4.120 0.001 0.000 0.305 82 V C 0.481 176.656 176.094 0.135 0.000 1.043 82 V CA -0.167 62.324 62.300 0.318 0.000 0.888 82 V CB 1.892 34.048 31.823 0.555 0.000 0.995 82 V HN 1.004 nan 8.190 nan 0.000 0.429 83 G N 1.821 110.674 108.800 0.089 0.000 2.605 83 G HA2 0.699 4.659 3.960 0.001 0.000 0.296 83 G HA3 0.699 4.659 3.960 0.001 0.000 0.296 83 G C -1.829 173.113 174.900 0.069 0.000 1.304 83 G CA -0.766 44.265 45.100 -0.115 0.000 0.941 83 G HN 0.704 nan 8.290 nan 0.000 0.475 84 V N -0.007 119.872 119.914 -0.058 0.000 2.686 84 V HA 0.812 4.932 4.120 0.001 0.000 0.306 84 V C -1.600 174.453 176.094 -0.068 0.000 1.065 84 V CA -0.672 61.655 62.300 0.045 0.000 0.894 84 V CB 1.946 33.833 31.823 0.106 0.000 1.004 84 V HN 0.965 nan 8.190 nan 0.000 0.424 85 E N 4.712 124.887 120.200 -0.042 0.000 2.311 85 E HA 0.323 4.674 4.350 0.001 0.000 0.281 85 E C -0.187 176.377 176.600 -0.060 0.000 0.905 85 E CA -0.521 55.816 56.400 -0.104 0.000 0.778 85 E CB 1.720 31.317 29.700 -0.172 0.000 1.240 85 E HN 0.531 nan 8.360 nan 0.000 0.410 86 I N 2.735 123.275 120.570 -0.051 0.000 2.361 86 I HA 0.027 4.197 4.170 0.001 0.000 0.251 86 I C 0.597 176.717 176.117 0.005 0.000 1.133 86 I CA 1.147 62.456 61.300 0.015 0.000 1.413 86 I CB 0.081 38.120 38.000 0.064 0.000 1.073 86 I HN 0.407 nan 8.210 nan 0.000 0.424 87 S N 0.313 115.959 115.700 -0.090 0.000 2.452 87 S HA 0.100 4.570 4.470 0.001 0.000 0.284 87 S C 1.173 175.599 174.600 -0.289 0.000 1.171 87 S CA -0.472 57.619 58.200 -0.182 0.000 1.064 87 S CB 0.434 63.385 63.200 -0.415 0.000 0.967 87 S HN 0.427 nan 8.310 nan 0.000 0.484 88 E N 4.146 124.248 120.200 -0.162 0.000 2.150 88 E HA -0.105 4.245 4.350 0.001 0.000 0.193 88 E C 1.437 177.838 176.600 -0.331 0.000 0.985 88 E CA 1.087 57.354 56.400 -0.221 0.000 0.814 88 E CB -0.031 29.649 29.700 -0.033 0.000 0.752 88 E HN 0.890 nan 8.360 nan 0.000 0.466 89 I N 0.486 120.900 120.570 -0.261 0.000 2.208 89 I HA -0.212 3.958 4.170 0.001 0.000 0.245 89 I C 2.520 178.354 176.117 -0.473 0.000 1.097 89 I CA 1.261 62.419 61.300 -0.235 0.000 1.363 89 I CB -0.567 37.412 38.000 -0.036 0.000 1.051 89 I HN 0.227 nan 8.210 nan 0.000 0.413 90 G N 1.057 109.246 108.800 -1.018 0.000 2.418 90 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 90 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 90 G C 1.709 176.187 174.900 -0.703 0.000 1.158 90 G CA 0.509 44.716 45.100 -1.489 0.000 0.771 90 G HN 0.295 nan 8.290 nan 0.000 0.545 91 I N 0.124 120.333 120.570 -0.601 0.000 2.179 91 I HA -0.167 4.004 4.170 0.001 0.000 0.242 91 I C 3.048 178.909 176.117 -0.425 0.000 1.088 91 I CA 1.080 62.082 61.300 -0.496 0.000 1.357 91 I CB -0.136 37.523 38.000 -0.567 0.000 1.051 91 I HN 0.082 nan 8.210 nan 0.000 0.409 92 R N 0.186 120.414 120.500 -0.453 0.000 2.115 92 R HA -0.153 4.188 4.340 0.001 0.000 0.230 92 R C 2.159 178.379 176.300 -0.133 0.000 1.111 92 R CA 1.048 56.966 56.100 -0.303 0.000 0.976 92 R CB -0.218 29.968 30.300 -0.190 0.000 0.870 92 R HN 0.387 nan 8.270 nan 0.000 0.445 93 E N 0.041 120.151 120.200 -0.150 0.000 2.150 93 E HA -0.192 4.158 4.350 0.001 0.000 0.193 93 E C 1.515 178.062 176.600 -0.088 0.000 0.985 93 E CA 0.850 57.205 56.400 -0.076 0.000 0.814 93 E CB -0.027 29.650 29.700 -0.039 0.000 0.752 93 E HN 0.225 nan 8.360 nan 0.000 0.466 94 F N 0.060 119.835 119.950 -0.291 0.000 2.102 94 F HA -0.192 4.336 4.527 0.000 0.000 0.298 94 F C 1.594 177.199 175.800 -0.325 0.000 1.105 94 F CA 1.506 59.298 58.000 -0.347 0.000 1.239 94 F CB -0.400 38.280 39.000 -0.534 0.000 0.991 94 F HN -0.021 nan 8.300 nan 0.000 0.474 95 F N 0.500 120.301 119.950 -0.249 0.000 2.134 95 F HA -0.128 4.400 4.527 0.001 0.000 0.299 95 F C 2.628 178.325 175.800 -0.171 0.000 1.097 95 F CA 1.141 58.984 58.000 -0.262 0.000 1.264 95 F CB -1.046 37.764 39.000 -0.317 0.000 1.001 95 F HN 0.103 nan 8.300 nan 0.000 0.479 96 A N -0.181 122.680 122.820 0.068 0.000 1.898 96 A HA -0.187 4.133 4.320 0.001 0.000 0.216 96 A C 2.061 179.628 177.584 -0.029 0.000 1.181 96 A CA 1.724 53.793 52.037 0.053 0.000 0.620 96 A CB -0.687 18.348 19.000 0.058 0.000 0.819 96 A HN 0.407 nan 8.150 nan 0.000 0.442 97 E N -0.654 119.483 120.200 -0.105 0.000 2.106 97 E HA -0.141 4.209 4.350 0.001 0.000 0.192 97 E C 1.680 178.182 176.600 -0.162 0.000 0.984 97 E CA 0.977 57.309 56.400 -0.112 0.000 0.806 97 E CB -0.024 29.613 29.700 -0.106 0.000 0.750 97 E HN 0.500 nan 8.360 nan 0.000 0.458 98 Q N 0.281 119.881 119.800 -0.333 0.000 2.403 98 Q HA -0.004 4.336 4.340 0.001 0.000 0.203 98 Q C -0.003 175.918 176.000 -0.130 0.000 0.932 98 Q CA 0.096 55.705 55.803 -0.324 0.000 0.945 98 Q CB 0.022 28.323 28.738 -0.730 0.000 1.045 98 Q HN 0.190 nan 8.270 nan 0.000 0.511 99 N N 0.146 118.809 118.700 -0.061 0.000 2.727 99 N HA -0.186 4.554 4.740 0.001 0.000 0.251 99 N C -1.542 174.007 175.510 0.066 0.000 1.040 99 N CA 0.326 53.388 53.050 0.019 0.000 0.712 99 N CB -1.198 37.297 38.487 0.014 0.000 0.912 99 N HN 0.207 nan 8.380 nan 0.000 0.545 100 L N -0.026 121.279 121.223 0.137 0.000 2.370 100 L HA 0.557 4.897 4.340 0.001 0.000 0.266 100 L C 0.374 177.398 176.870 0.256 0.000 1.002 100 L CA -0.984 53.983 54.840 0.212 0.000 0.818 100 L CB 2.025 44.288 42.059 0.340 0.000 1.325 100 L HN 0.034 nan 8.230 nan 0.000 0.418 101 S N 0.650 116.439 115.700 0.149 0.000 2.610 101 S HA 0.625 5.096 4.470 0.001 0.000 0.273 101 S C -1.064 173.541 174.600 0.008 0.000 1.274 101 S CA -0.372 57.861 58.200 0.054 0.000 1.023 101 S CB 1.003 64.193 63.200 -0.017 0.000 0.962 101 S HN 0.478 nan 8.310 nan 0.000 0.523 102 Y N -1.600 118.529 120.300 -0.284 0.000 2.609 102 Y HA 0.738 5.288 4.550 0.001 0.000 0.336 102 Y C -0.441 175.323 175.900 -0.227 0.000 1.129 102 Y CA -1.281 56.561 58.100 -0.431 0.000 1.040 102 Y CB 0.617 38.387 38.460 -1.150 0.000 1.310 102 Y HN 0.621 nan 8.280 nan 0.000 0.460 103 T N -1.110 113.380 114.554 -0.106 0.000 2.940 103 T HA 0.596 4.947 4.350 0.001 0.000 0.288 103 T C -1.060 173.602 174.700 -0.063 0.000 1.033 103 T CA -0.791 61.233 62.100 -0.126 0.000 1.033 103 T CB 2.225 71.032 68.868 -0.101 0.000 1.079 103 T HN 0.919 nan 8.240 nan 0.000 0.496 104 E N 1.036 121.141 120.200 -0.157 0.000 2.234 104 E HA 0.407 4.758 4.350 0.001 0.000 0.266 104 E C -1.190 175.226 176.600 -0.306 0.000 0.877 104 E CA -0.711 55.464 56.400 -0.375 0.000 0.758 104 E CB 1.265 30.786 29.700 -0.299 0.000 1.170 104 E HN 0.840 nan 8.360 nan 0.000 0.415 105 E N 3.637 123.619 120.200 -0.363 0.000 2.290 105 E HA 0.429 4.779 4.350 0.001 0.000 0.274 105 E C -2.815 173.656 176.600 -0.214 0.000 0.889 105 E CA -2.575 53.691 56.400 -0.223 0.000 0.760 105 E CB 1.870 31.470 29.700 -0.167 0.000 1.206 105 E HN 0.224 nan 8.360 nan 0.000 0.419 106 P HA 0.102 nan 4.420 nan 0.000 0.269 106 P C -0.541 176.726 177.300 -0.056 0.000 1.209 106 P CA -0.117 62.931 63.100 -0.086 0.000 0.776 106 P CB 0.546 32.216 31.700 -0.050 0.000 0.876 107 L N 2.086 123.297 121.223 -0.021 0.000 2.272 107 L HA 0.372 4.713 4.340 0.001 0.000 0.289 107 L C 1.445 178.330 176.870 0.025 0.000 1.032 107 L CA -0.520 54.333 54.840 0.021 0.000 0.810 107 L CB 1.305 43.409 42.059 0.075 0.000 1.205 107 L HN 0.424 nan 8.230 nan 0.000 0.422 108 A N 2.513 125.346 122.820 0.021 0.000 1.930 108 A HA -0.120 4.200 4.320 0.001 0.000 0.217 108 A C 1.754 179.353 177.584 0.025 0.000 1.175 108 A CA 1.131 53.179 52.037 0.018 0.000 0.627 108 A CB -0.166 18.841 19.000 0.012 0.000 0.815 108 A HN 0.837 nan 8.150 nan 0.000 0.443 109 E N -0.420 119.799 120.200 0.033 0.000 2.427 109 E HA 0.140 4.490 4.350 0.001 0.000 0.196 109 E C -0.067 176.556 176.600 0.038 0.000 1.028 109 E CA 0.481 56.900 56.400 0.031 0.000 0.864 109 E CB -0.182 29.536 29.700 0.030 0.000 0.813 109 E HN 0.655 nan 8.360 nan 0.000 0.514 110 I N 0.769 121.367 120.570 0.047 0.000 2.468 110 I HA 0.393 4.563 4.170 0.001 0.000 0.284 110 I C -0.545 175.601 176.117 0.049 0.000 1.038 110 I CA -1.351 59.981 61.300 0.053 0.000 1.083 110 I CB 1.770 39.813 38.000 0.072 0.000 1.223 110 I HN -0.112 nan 8.210 nan 0.000 0.443 111 A N 4.253 127.099 122.820 0.045 0.000 2.520 111 A HA 0.491 4.811 4.320 0.001 0.000 0.245 111 A C 1.382 178.994 177.584 0.047 0.000 1.072 111 A CA 0.826 52.887 52.037 0.040 0.000 0.761 111 A CB -0.188 18.834 19.000 0.037 0.000 1.004 111 A HN 1.341 nan 8.150 nan 0.000 0.499 112 G N 0.806 109.630 108.800 0.041 0.000 2.212 112 G HA2 0.077 4.038 3.960 0.001 0.000 0.266 112 G HA3 0.077 4.038 3.960 0.001 0.000 0.266 112 G C 0.648 175.581 174.900 0.056 0.000 0.978 112 G CA 0.783 45.912 45.100 0.047 0.000 0.632 112 G HN 2.158 nan 8.290 nan 0.000 0.537 113 A N 0.007 122.861 122.820 0.056 0.000 2.271 113 A HA 0.838 5.159 4.320 0.001 0.000 0.288 113 A C 0.407 178.009 177.584 0.031 0.000 1.094 113 A CA 0.712 52.791 52.037 0.070 0.000 0.828 113 A CB 0.818 19.872 19.000 0.091 0.000 1.091 113 A HN 1.210 nan 8.150 nan 0.000 0.493 114 K N -0.659 119.751 120.400 0.017 0.000 2.578 114 K HA 0.639 4.959 4.320 0.001 0.000 0.287 114 K C -1.917 174.566 176.600 -0.194 0.000 1.010 114 K CA -0.665 55.547 56.287 -0.126 0.000 0.889 114 K CB 1.479 33.827 32.500 -0.253 0.000 1.514 114 K HN 0.716 nan 8.250 nan 0.000 0.424 115 V N 1.573 121.262 119.914 -0.374 0.000 2.555 115 V HA 0.633 4.753 4.120 0.001 0.000 0.302 115 V C -1.736 174.050 176.094 -0.513 0.000 1.038 115 V CA -0.674 61.354 62.300 -0.452 0.000 0.887 115 V CB 0.867 32.283 31.823 -0.680 0.000 0.991 115 V HN 0.640 nan 8.190 nan 0.000 0.434 116 F N 5.940 125.833 119.950 -0.095 0.000 2.402 116 F HA 0.615 5.142 4.527 0.001 0.000 0.355 116 F C 0.418 176.239 175.800 0.035 0.000 1.123 116 F CA -0.554 57.453 58.000 0.012 0.000 1.021 116 F CB 1.650 40.702 39.000 0.087 0.000 1.160 116 F HN 0.304 nan 8.300 nan 0.000 0.451 117 K N 1.844 122.304 120.400 0.100 0.000 2.259 117 K HA 0.521 4.842 4.320 0.001 0.000 0.252 117 K C -0.264 176.384 176.600 0.079 0.000 0.936 117 K CA -0.966 55.397 56.287 0.126 0.000 0.810 117 K CB 2.032 34.565 32.500 0.056 0.000 1.143 117 K HN 0.652 nan 8.250 nan 0.000 0.427 118 S N 0.747 116.584 115.700 0.228 0.000 2.569 118 S HA -0.033 4.438 4.470 0.001 0.000 0.274 118 S C 0.984 175.644 174.600 0.100 0.000 1.353 118 S CA -0.378 57.947 58.200 0.208 0.000 1.023 118 S CB 0.971 64.388 63.200 0.361 0.000 0.876 118 S HN 0.564 nan 8.310 nan 0.000 0.540 119 S N 1.500 117.242 115.700 0.070 0.000 2.400 119 S HA -0.074 4.397 4.470 0.001 0.000 0.232 119 S C 1.556 176.182 174.600 0.044 0.000 1.025 119 S CA 1.382 59.601 58.200 0.031 0.000 0.993 119 S CB -0.406 62.804 63.200 0.017 0.000 0.808 119 S HN 0.755 nan 8.310 nan 0.000 0.478 120 S N -0.440 115.302 115.700 0.070 0.000 2.572 120 S HA 0.426 4.896 4.470 0.001 0.000 0.228 120 S C 1.369 176.016 174.600 0.080 0.000 0.963 120 S CA 0.351 58.590 58.200 0.065 0.000 0.939 120 S CB 0.555 63.794 63.200 0.065 0.000 0.804 120 S HN 0.701 nan 8.310 nan 0.000 0.480 121 G N 1.370 110.227 108.800 0.096 0.000 2.179 121 G HA2 -0.327 3.633 3.960 0.001 0.000 0.260 121 G HA3 -0.327 3.633 3.960 0.001 0.000 0.260 121 G C 1.055 176.039 174.900 0.139 0.000 0.977 121 G CA 0.663 45.828 45.100 0.108 0.000 0.641 121 G HN 0.501 nan 8.290 nan 0.000 0.533 122 S N -0.358 115.433 115.700 0.152 0.000 2.400 122 S HA 0.111 4.581 4.470 0.001 0.000 0.232 122 S C 1.067 175.782 174.600 0.193 0.000 1.025 122 S CA 1.205 59.506 58.200 0.168 0.000 0.993 122 S CB 0.015 63.316 63.200 0.168 0.000 0.808 122 S HN 0.601 nan 8.310 nan 0.000 0.478 123 I N 1.109 121.813 120.570 0.223 0.000 2.418 123 I HA 0.296 4.466 4.170 0.001 0.000 0.287 123 I C -0.918 175.350 176.117 0.251 0.000 1.008 123 I CA -0.231 61.195 61.300 0.209 0.000 1.104 123 I CB 2.083 40.221 38.000 0.229 0.000 1.264 123 I HN -0.120 nan 8.210 nan 0.000 0.438 124 S N 7.362 123.184 115.700 0.204 0.000 2.498 124 S HA 0.643 5.113 4.470 0.001 0.000 0.317 124 S C -0.482 174.221 174.600 0.170 0.000 1.090 124 S CA -0.602 57.707 58.200 0.181 0.000 1.089 124 S CB 1.276 64.596 63.200 0.199 0.000 0.997 124 S HN 0.371 nan 8.310 nan 0.000 0.470 125 L N 3.726 125.025 121.223 0.127 0.000 2.319 125 L HA 0.479 4.819 4.340 0.001 0.000 0.281 125 L C -1.329 175.611 176.870 0.116 0.000 1.005 125 L CA -0.793 54.115 54.840 0.114 0.000 0.828 125 L CB 0.770 42.835 42.059 0.010 0.000 1.227 125 L HN 0.613 nan 8.230 nan 0.000 0.415 126 Y N 1.726 122.099 120.300 0.122 0.000 2.365 126 Y HA 0.122 4.672 4.550 0.001 0.000 0.340 126 Y C 0.520 176.487 175.900 0.112 0.000 1.016 126 Y CA -0.162 58.012 58.100 0.123 0.000 1.196 126 Y CB 1.290 39.810 38.460 0.101 0.000 1.167 126 Y HN 0.507 nan 8.280 nan 0.000 0.509 127 C N 6.341 125.786 119.300 0.243 0.000 2.135 127 C HA 0.707 5.167 4.460 0.001 0.000 0.345 127 C C -0.035 175.050 174.990 0.158 0.000 1.067 127 C CA -0.698 58.438 59.018 0.197 0.000 1.517 127 C CB -2.847 25.075 27.740 0.304 0.000 1.923 127 C HN 0.949 nan 8.230 nan 0.000 0.466 128 C N 2.580 121.957 119.300 0.129 0.000 3.211 128 C HA 0.703 5.163 4.460 0.001 0.000 0.350 128 C C -0.222 174.810 174.990 0.071 0.000 1.413 128 C CA -0.655 58.428 59.018 0.109 0.000 1.203 128 C CB 0.718 28.535 27.740 0.128 0.000 1.506 128 C HN 0.630 nan 8.230 nan 0.000 0.448 129 S N -0.305 115.436 115.700 0.069 0.000 2.580 129 S HA 0.400 4.870 4.470 0.001 0.000 0.274 129 S C 0.854 175.427 174.600 -0.046 0.000 1.329 129 S CA -0.183 58.035 58.200 0.030 0.000 1.036 129 S CB 0.390 63.667 63.200 0.128 0.000 0.919 129 S HN 0.977 nan 8.310 nan 0.000 0.515 130 I N 3.580 124.022 120.570 -0.214 0.000 2.454 130 I HA -0.121 4.050 4.170 0.001 0.000 0.254 130 I C 1.001 176.938 176.117 -0.300 0.000 1.156 130 I CA 1.444 62.573 61.300 -0.285 0.000 1.433 130 I CB -0.121 37.646 38.000 -0.389 0.000 1.082 130 I HN 0.812 nan 8.210 nan 0.000 0.432 131 F N 0.325 120.309 119.950 0.057 0.000 2.365 131 F HA -0.168 4.359 4.527 0.000 0.000 0.300 131 F C 1.976 177.786 175.800 0.016 0.000 1.090 131 F CA 0.568 58.589 58.000 0.035 0.000 1.408 131 F CB -0.286 38.742 39.000 0.047 0.000 1.060 131 F HN 0.120 nan 8.300 nan 0.000 0.534 132 D N -0.161 120.321 120.400 0.137 0.000 2.346 132 D HA -0.022 4.618 4.640 0.001 0.000 0.206 132 D C 2.202 178.521 176.300 0.031 0.000 1.001 132 D CA 0.272 54.324 54.000 0.087 0.000 0.871 132 D CB -0.104 40.751 40.800 0.091 0.000 0.943 132 D HN 0.175 nan 8.370 nan 0.000 0.518 133 L N 1.743 122.960 121.223 -0.010 0.000 2.013 133 L HA -0.122 4.218 4.340 0.001 0.000 0.212 133 L C -0.915 175.894 176.870 -0.102 0.000 1.073 133 L CA 2.110 56.905 54.840 -0.075 0.000 0.753 133 L CB -1.405 40.579 42.059 -0.125 0.000 0.890 133 L HN -0.057 nan 8.230 nan 0.000 0.432 134 P HA -0.224 nan 4.420 nan 0.000 0.218 134 P C 1.310 178.575 177.300 -0.059 0.000 1.150 134 P CA 1.689 64.739 63.100 -0.085 0.000 0.841 134 P CB -0.182 31.485 31.700 -0.053 0.000 0.784 135 R N -0.942 119.541 120.500 -0.028 0.000 2.189 135 R HA 0.071 4.411 4.340 0.001 0.000 0.223 135 R C 1.925 178.221 176.300 -0.007 0.000 1.092 135 R CA 1.091 57.185 56.100 -0.010 0.000 0.989 135 R CB -0.624 29.683 30.300 0.011 0.000 0.876 135 R HN 0.155 nan 8.270 nan 0.000 0.457 136 A N 1.512 124.320 122.820 -0.021 0.000 2.235 136 A HA -0.031 4.289 4.320 0.001 0.000 0.208 136 A C -0.205 177.365 177.584 -0.024 0.000 1.172 136 A CA -0.133 51.907 52.037 0.005 0.000 0.786 136 A CB -0.640 18.365 19.000 0.007 0.000 0.804 136 A HN 0.532 nan 8.150 nan 0.000 0.479 137 N N -0.331 118.335 118.700 -0.057 0.000 2.637 137 N HA -0.205 4.535 4.740 0.001 0.000 0.287 137 N C 0.388 175.851 175.510 -0.078 0.000 1.130 137 N CA 0.759 53.770 53.050 -0.065 0.000 0.764 137 N CB -1.143 37.323 38.487 -0.035 0.000 0.935 137 N HN 0.801 nan 8.380 nan 0.000 0.558 138 I N -2.703 117.784 120.570 -0.138 0.000 3.956 138 I HA 0.368 4.538 4.170 0.001 0.000 0.333 138 I C 1.235 177.249 176.117 -0.173 0.000 1.302 138 I CA 0.127 61.350 61.300 -0.129 0.000 1.122 138 I CB 0.022 37.887 38.000 -0.224 0.000 1.013 138 I HN 0.553 nan 8.210 nan 0.000 0.405 139 G N 2.059 110.737 108.800 -0.204 0.000 2.593 139 G HA2 -0.202 3.758 3.960 0.001 0.000 0.237 139 G HA3 -0.202 3.758 3.960 0.001 0.000 0.237 139 G C -0.574 174.060 174.900 -0.444 0.000 1.312 139 G CA -0.168 44.751 45.100 -0.302 0.000 0.896 139 G HN 0.472 nan 8.290 nan 0.000 0.574 140 K N -1.141 118.908 120.400 -0.584 0.000 2.395 140 K HA 0.767 5.087 4.320 0.001 0.000 0.245 140 K C -1.257 174.873 176.600 -0.783 0.000 1.017 140 K CA -0.670 55.330 56.287 -0.478 0.000 0.852 140 K CB 1.635 33.999 32.500 -0.227 0.000 1.311 140 K HN 0.323 nan 8.250 nan 0.000 0.452 141 F N -0.056 119.821 119.950 -0.122 0.000 2.588 141 F HA 0.254 4.781 4.527 0.001 0.000 0.314 141 F C 0.862 176.645 175.800 -0.029 0.000 1.069 141 F CA -0.780 57.183 58.000 -0.062 0.000 0.931 141 F CB 1.585 40.555 39.000 -0.050 0.000 1.260 141 F HN 0.496 nan 8.300 nan 0.000 0.465 142 D N 0.348 120.848 120.400 0.167 0.000 2.305 142 D HA 0.064 4.704 4.640 0.001 0.000 0.206 142 D C 0.412 176.778 176.300 0.110 0.000 0.974 142 D CA 0.926 54.995 54.000 0.115 0.000 0.871 142 D CB 0.515 41.348 40.800 0.056 0.000 0.947 142 D HN 0.180 nan 8.370 nan 0.000 0.516 143 R N 0.263 120.831 120.500 0.113 0.000 2.626 143 R HA 0.551 4.892 4.340 0.001 0.000 0.274 143 R C -0.842 175.541 176.300 0.138 0.000 1.031 143 R CA -0.503 55.617 56.100 0.034 0.000 0.898 143 R CB 2.226 32.377 30.300 -0.249 0.000 1.222 143 R HN -0.077 nan 8.270 nan 0.000 0.455 144 I N 1.701 122.432 120.570 0.268 0.000 2.499 144 I HA 0.367 4.537 4.170 0.001 0.000 0.288 144 I C -0.597 175.674 176.117 0.256 0.000 1.048 144 I CA -0.729 60.652 61.300 0.135 0.000 1.062 144 I CB 2.659 40.609 38.000 -0.083 0.000 1.238 144 I HN 0.425 nan 8.210 nan 0.000 0.426 145 W N 7.338 128.426 121.300 -0.353 0.000 2.376 145 W HA 0.391 5.051 4.660 0.000 0.000 0.312 145 W C -1.524 174.703 176.519 -0.487 0.000 1.060 145 W CA -0.319 56.718 57.345 -0.514 0.000 1.221 145 W CB 1.559 30.459 29.460 -0.933 0.000 1.281 145 W HN 0.475 nan 8.180 nan 0.000 0.456 146 D N 6.725 126.483 120.400 -1.070 0.000 2.454 146 D HA 0.247 4.888 4.640 0.001 0.000 0.247 146 D C -1.127 174.499 176.300 -1.123 0.000 1.129 146 D CA -0.160 53.376 54.000 -0.773 0.000 0.877 146 D CB 0.994 41.685 40.800 -0.182 0.000 1.082 146 D HN 0.354 nan 8.370 nan 0.000 0.537 147 R N 2.076 121.957 120.500 -1.032 0.000 2.604 147 R HA 0.479 4.820 4.340 0.001 0.000 0.281 147 R C 0.436 176.545 176.300 -0.318 0.000 1.020 147 R CA 0.008 55.684 56.100 -0.706 0.000 0.899 147 R CB 1.359 31.226 30.300 -0.721 0.000 1.205 147 R HN 0.542 nan 8.270 nan 0.000 0.450 148 G N 2.301 110.997 108.800 -0.174 0.000 2.258 148 G HA2 -0.345 3.616 3.960 0.001 0.000 0.274 148 G HA3 -0.345 3.616 3.960 0.001 0.000 0.274 148 G C 0.273 175.048 174.900 -0.208 0.000 1.021 148 G CA 1.013 46.048 45.100 -0.109 0.000 0.798 148 G HN 0.873 nan 8.290 nan 0.000 0.507 149 A N -1.076 121.602 122.820 -0.236 0.000 2.083 149 A HA 0.656 4.977 4.320 0.001 0.000 0.210 149 A C 2.030 179.407 177.584 -0.346 0.000 2.137 149 A CA 1.170 53.042 52.037 -0.274 0.000 1.008 149 A CB -0.506 18.357 19.000 -0.228 0.000 1.306 149 A HN 1.219 nan 8.150 nan 0.000 0.632 150 L N 1.233 122.254 121.223 -0.336 0.000 2.089 150 L HA -0.159 4.181 4.340 0.001 0.000 0.213 150 L C 2.191 178.925 176.870 -0.227 0.000 1.079 150 L CA 2.833 57.402 54.840 -0.451 0.000 0.758 150 L CB -0.510 41.461 42.059 -0.147 0.000 0.891 150 L HN 0.520 nan 8.230 nan 0.000 0.433 151 V N -3.240 116.630 119.914 -0.073 0.000 3.380 151 V HA 0.196 4.316 4.120 0.001 0.000 0.268 151 V C 1.999 178.240 176.094 0.245 0.000 1.168 151 V CA 1.080 63.452 62.300 0.120 0.000 1.156 151 V CB -1.150 30.759 31.823 0.144 0.000 0.785 151 V HN 0.430 nan 8.190 nan 0.000 0.487 152 A N -0.081 122.808 122.820 0.115 0.000 2.167 152 A HA 0.449 4.769 4.320 0.001 0.000 0.208 152 A C 0.997 178.804 177.584 0.371 0.000 1.198 152 A CA -0.123 52.055 52.037 0.235 0.000 0.863 152 A CB -0.088 18.849 19.000 -0.105 0.000 0.904 152 A HN 0.414 nan 8.150 nan 0.000 0.484 153 I N 2.420 123.068 120.570 0.129 0.000 2.775 153 I HA -0.038 4.133 4.170 0.001 0.000 0.290 153 I C -0.412 175.800 176.117 0.159 0.000 1.203 153 I CA -0.035 61.338 61.300 0.122 0.000 1.433 153 I CB -0.443 37.483 38.000 -0.124 0.000 1.354 153 I HN 0.241 nan 8.210 nan 0.000 0.579 154 N N 8.838 127.591 118.700 0.088 0.000 2.458 154 N HA 0.034 4.775 4.740 0.001 0.000 0.258 154 N C -1.529 173.697 175.510 -0.473 0.000 1.219 154 N CA -1.157 51.709 53.050 -0.307 0.000 0.902 154 N CB 0.321 38.750 38.487 -0.096 0.000 1.076 154 N HN 0.314 nan 8.380 nan 0.000 0.455 155 P HA -0.159 nan 4.420 nan 0.000 0.217 155 P C 1.238 178.146 177.300 -0.655 0.000 1.151 155 P CA 1.495 64.030 63.100 -0.942 0.000 0.849 155 P CB 0.118 31.395 31.700 -0.705 0.000 0.787 156 G N -0.679 107.893 108.800 -0.380 0.000 2.462 156 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 156 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 156 G C 0.962 175.761 174.900 -0.169 0.000 1.121 156 G CA 0.825 45.784 45.100 -0.235 0.000 0.758 156 G HN 0.231 nan 8.290 nan 0.000 0.559 157 D N -0.790 119.537 120.400 -0.121 0.000 2.340 157 D HA 0.109 4.750 4.640 0.001 0.000 0.217 157 D C 1.593 178.000 176.300 0.178 0.000 1.081 157 D CA -0.119 53.862 54.000 -0.032 0.000 0.842 157 D CB -0.203 40.589 40.800 -0.014 0.000 0.934 157 D HN 0.485 nan 8.370 nan 0.000 0.511 158 H N 0.666 119.733 119.070 -0.006 0.000 2.319 158 H HA -0.121 4.435 4.556 0.000 0.000 0.297 158 H C 1.234 176.593 175.328 0.052 0.000 1.097 158 H CA 0.957 57.024 56.048 0.032 0.000 1.285 158 H CB 0.508 30.239 29.762 -0.052 0.000 1.368 158 H HN 0.092 nan 8.280 nan 0.000 0.495 159 D N 0.322 120.792 120.400 0.117 0.000 2.097 159 D HA -0.095 4.545 4.640 0.001 0.000 0.197 159 D C 2.304 178.630 176.300 0.044 0.000 0.984 159 D CA 0.788 54.801 54.000 0.022 0.000 0.826 159 D CB -0.173 40.615 40.800 -0.020 0.000 0.973 159 D HN 0.349 nan 8.370 nan 0.000 0.460 160 R N -0.248 120.294 120.500 0.071 0.000 2.083 160 R HA -0.187 4.153 4.340 0.001 0.000 0.237 160 R C 2.396 178.863 176.300 0.278 0.000 1.137 160 R CA 1.156 57.320 56.100 0.107 0.000 0.951 160 R CB -0.605 29.686 30.300 -0.014 0.000 0.851 160 R HN 0.269 nan 8.270 nan 0.000 0.434 161 Y N 1.365 121.849 120.300 0.306 0.000 2.070 161 Y HA -0.284 4.266 4.550 0.001 0.000 0.280 161 Y C 2.377 178.348 175.900 0.119 0.000 1.148 161 Y CA 1.578 59.841 58.100 0.272 0.000 1.125 161 Y CB -0.594 38.009 38.460 0.238 0.000 0.975 161 Y HN 0.080 nan 8.280 nan 0.000 0.492 162 A N 0.165 123.041 122.820 0.094 0.000 1.948 162 A HA -0.242 4.078 4.320 0.001 0.000 0.220 162 A C 1.987 179.523 177.584 -0.081 0.000 1.177 162 A CA 2.169 54.157 52.037 -0.081 0.000 0.636 162 A CB -0.927 17.820 19.000 -0.422 0.000 0.815 162 A HN 0.625 nan 8.150 nan 0.000 0.449 163 D N -0.137 120.225 120.400 -0.063 0.000 2.144 163 D HA -0.108 4.533 4.640 0.001 0.000 0.200 163 D C 1.960 178.204 176.300 -0.092 0.000 0.978 163 D CA 0.880 54.844 54.000 -0.061 0.000 0.833 163 D CB -0.227 40.551 40.800 -0.036 0.000 0.961 163 D HN 0.326 nan 8.370 nan 0.000 0.470 164 I N 1.632 122.140 120.570 -0.104 0.000 2.069 164 I HA -0.260 3.911 4.170 0.001 0.000 0.237 164 I C 2.504 178.455 176.117 -0.276 0.000 1.053 164 I CA 0.861 62.058 61.300 -0.172 0.000 1.311 164 I CB -1.005 36.887 38.000 -0.180 0.000 1.030 164 I HN 0.018 nan 8.210 nan 0.000 0.398 165 I N 0.768 121.110 120.570 -0.380 0.000 2.145 165 I HA -0.314 3.856 4.170 0.001 0.000 0.244 165 I C 2.744 178.643 176.117 -0.364 0.000 1.075 165 I CA 1.702 62.742 61.300 -0.434 0.000 1.332 165 I CB -1.298 36.416 38.000 -0.476 0.000 1.033 165 I HN 0.255 nan 8.210 nan 0.000 0.410 166 L N 0.568 121.667 121.223 -0.207 0.000 2.131 166 L HA -0.190 4.151 4.340 0.001 0.000 0.210 166 L C 2.579 179.327 176.870 -0.204 0.000 1.092 166 L CA 1.618 56.346 54.840 -0.187 0.000 0.759 166 L CB -0.594 41.437 42.059 -0.046 0.000 0.903 166 L HN 0.356 nan 8.230 nan 0.000 0.435 167 S N -0.673 114.920 115.700 -0.179 0.000 2.522 167 S HA -0.002 4.468 4.470 0.001 0.000 0.227 167 S C 1.602 176.094 174.600 -0.180 0.000 0.986 167 S CA 0.380 58.488 58.200 -0.155 0.000 0.929 167 S CB -0.228 62.897 63.200 -0.125 0.000 0.769 167 S HN 0.424 nan 8.310 nan 0.000 0.529 168 L N 0.487 121.569 121.223 -0.236 0.000 2.607 168 L HA 0.441 4.781 4.340 0.001 0.000 0.228 168 L C 0.005 176.802 176.870 -0.122 0.000 1.123 168 L CA -0.053 54.670 54.840 -0.196 0.000 0.890 168 L CB 0.027 41.856 42.059 -0.383 0.000 1.103 168 L HN 0.254 nan 8.230 nan 0.000 0.468 169 L N 0.100 121.181 121.223 -0.236 0.000 2.325 169 L HA 0.360 4.700 4.340 0.001 0.000 0.279 169 L C 0.510 177.290 176.870 -0.151 0.000 1.054 169 L CA -0.381 54.288 54.840 -0.285 0.000 0.804 169 L CB 1.354 42.990 42.059 -0.706 0.000 1.200 169 L HN 0.075 nan 8.230 nan 0.000 0.436 170 R N 1.100 121.575 120.500 -0.042 0.000 2.583 170 R HA 0.133 4.473 4.340 0.001 0.000 0.268 170 R C 0.803 177.195 176.300 0.154 0.000 1.101 170 R CA -0.793 55.325 56.100 0.030 0.000 1.180 170 R CB 0.714 31.038 30.300 0.040 0.000 1.128 170 R HN 0.439 nan 8.270 nan 0.000 0.568 171 K N 0.874 121.351 120.400 0.128 0.000 2.063 171 K HA -0.127 4.193 4.320 0.001 0.000 0.208 171 K C 0.142 176.878 176.600 0.227 0.000 1.048 171 K CA 1.567 57.955 56.287 0.169 0.000 0.928 171 K CB -0.078 32.472 32.500 0.083 0.000 0.713 171 K HN 0.494 nan 8.250 nan 0.000 0.442 172 E N 0.193 120.485 120.200 0.154 0.000 2.216 172 E HA 0.479 4.829 4.350 0.001 0.000 0.279 172 E C -0.818 175.892 176.600 0.185 0.000 0.997 172 E CA -0.820 55.625 56.400 0.076 0.000 0.817 172 E CB 0.932 30.643 29.700 0.020 0.000 1.096 172 E HN 0.171 nan 8.360 nan 0.000 0.393 173 F N -0.779 119.180 119.950 0.014 0.000 2.708 173 F HA 0.341 4.868 4.527 0.001 0.000 0.309 173 F C -1.623 174.203 175.800 0.043 0.000 1.120 173 F CA -1.035 56.975 58.000 0.017 0.000 0.978 173 F CB 1.119 40.135 39.000 0.027 0.000 1.283 173 F HN 0.196 nan 8.300 nan 0.000 0.439 174 Q N 2.324 122.257 119.800 0.222 0.000 2.333 174 Q HA 0.392 4.732 4.340 0.001 0.000 0.267 174 Q C -2.155 174.199 176.000 0.590 0.000 1.012 174 Q CA -1.049 54.923 55.803 0.281 0.000 0.824 174 Q CB 3.108 31.927 28.738 0.135 0.000 1.290 174 Q HN 0.713 nan 8.270 nan 0.000 0.449 175 Y N 3.493 124.057 120.300 0.440 0.000 2.349 175 Y HA 0.385 4.936 4.550 0.001 0.000 0.324 175 Y C -1.888 174.111 175.900 0.166 0.000 1.005 175 Y CA -1.110 57.164 58.100 0.290 0.000 1.240 175 Y CB 0.575 39.129 38.460 0.156 0.000 1.117 175 Y HN 0.575 nan 8.280 nan 0.000 0.463 176 L N 7.304 128.634 121.223 0.179 0.000 2.265 176 L HA 0.569 4.909 4.340 0.001 0.000 0.288 176 L C -0.500 176.138 176.870 -0.387 0.000 1.058 176 L CA -0.949 53.822 54.840 -0.116 0.000 0.809 176 L CB 1.375 43.382 42.059 -0.087 0.000 1.179 176 L HN 0.482 nan 8.230 nan 0.000 0.429 177 V N 3.976 123.584 119.914 -0.510 0.000 2.540 177 V HA 0.782 4.903 4.120 0.001 0.000 0.302 177 V C -0.260 175.634 176.094 -0.334 0.000 1.035 177 V CA -0.353 61.625 62.300 -0.538 0.000 0.873 177 V CB 1.846 33.296 31.823 -0.622 0.000 0.992 177 V HN 0.778 nan 8.190 nan 0.000 0.428 178 A N 6.785 129.356 122.820 -0.415 0.000 2.260 178 A HA 0.810 5.130 4.320 0.001 0.000 0.314 178 A C -0.378 177.163 177.584 -0.071 0.000 1.257 178 A CA -0.130 51.785 52.037 -0.204 0.000 0.871 178 A CB 1.068 19.887 19.000 -0.302 0.000 1.166 178 A HN 1.788 nan 8.150 nan 0.000 0.522 179 V N 0.840 120.797 119.914 0.071 0.000 3.046 179 V HA 0.825 4.945 4.120 0.001 0.000 0.316 179 V C -0.533 175.689 176.094 0.213 0.000 1.104 179 V CA -1.045 61.327 62.300 0.121 0.000 1.006 179 V CB 1.557 33.441 31.823 0.102 0.000 1.058 179 V HN 0.678 nan 8.190 nan 0.000 0.440 180 L N 2.839 124.230 121.223 0.280 0.000 2.341 180 L HA 0.714 5.055 4.340 0.001 0.000 0.278 180 L C 0.120 177.303 176.870 0.522 0.000 1.005 180 L CA -0.393 54.677 54.840 0.383 0.000 0.818 180 L CB 2.100 44.397 42.059 0.396 0.000 1.259 180 L HN 0.981 nan 8.230 nan 0.000 0.418 181 S N 3.204 119.227 115.700 0.538 0.000 2.456 181 S HA 0.767 5.238 4.470 0.001 0.000 0.316 181 S C -0.870 174.076 174.600 0.576 0.000 1.089 181 S CA -0.410 58.152 58.200 0.603 0.000 1.101 181 S CB 0.883 64.431 63.200 0.580 0.000 0.995 181 S HN 0.560 nan 8.310 nan 0.000 0.468 182 Y N -0.208 120.184 120.300 0.153 0.000 2.764 182 Y HA 0.635 5.186 4.550 0.000 0.000 0.331 182 Y C -1.175 174.502 175.900 -0.373 0.000 1.280 182 Y CA -1.351 56.622 58.100 -0.211 0.000 1.065 182 Y CB 0.305 38.642 38.460 -0.204 0.000 1.319 182 Y HN 0.468 nan 8.280 nan 0.000 0.453 183 D N 3.108 123.292 120.400 -0.360 0.000 2.336 183 D HA 0.264 4.904 4.640 0.001 0.000 0.249 183 D C -1.682 174.555 176.300 -0.106 0.000 1.213 183 D CA -2.610 51.263 54.000 -0.211 0.000 0.870 183 D CB 1.392 42.132 40.800 -0.099 0.000 1.076 183 D HN 0.389 nan 8.370 nan 0.000 0.483 184 P HA -0.128 nan 4.420 nan 0.000 0.225 184 P C 1.094 178.438 177.300 0.073 0.000 1.148 184 P CA 0.976 64.026 63.100 -0.082 0.000 0.779 184 P CB -0.027 31.628 31.700 -0.076 0.000 0.780 185 T N -3.142 111.439 114.554 0.046 0.000 3.023 185 T HA 0.028 4.378 4.350 0.001 0.000 0.266 185 T C 1.520 176.266 174.700 0.077 0.000 1.093 185 T CA 0.678 62.811 62.100 0.055 0.000 1.129 185 T CB -0.414 68.478 68.868 0.040 0.000 0.899 185 T HN 0.007 nan 8.240 nan 0.000 0.491 186 K N 0.526 120.997 120.400 0.118 0.000 2.374 186 K HA 0.218 4.539 4.320 0.001 0.000 0.196 186 K C -0.082 176.646 176.600 0.214 0.000 1.023 186 K CA 0.129 56.497 56.287 0.134 0.000 1.103 186 K CB 0.086 32.651 32.500 0.109 0.000 0.848 186 K HN 0.683 nan 8.250 nan 0.000 0.528 187 H N -0.672 118.470 119.070 0.120 0.000 3.099 187 H HA 0.434 4.990 4.556 0.001 0.000 0.342 187 H C -1.699 173.654 175.328 0.042 0.000 1.054 187 H CA -0.495 55.567 56.048 0.023 0.000 1.328 187 H CB 1.299 31.024 29.762 -0.060 0.000 1.876 187 H HN 0.033 nan 8.280 nan 0.000 0.495 188 A N 3.848 126.331 122.820 -0.561 0.000 2.309 188 A HA 0.568 4.888 4.320 0.001 0.000 0.290 188 A C 0.953 178.067 177.584 -0.783 0.000 1.206 188 A CA 0.154 51.931 52.037 -0.433 0.000 0.850 188 A CB -0.033 18.784 19.000 -0.305 0.000 1.118 188 A HN 0.904 nan 8.150 nan 0.000 0.523 189 G N 2.557 111.092 108.800 -0.442 0.000 2.684 189 G HA2 0.473 4.434 3.960 0.001 0.000 0.255 189 G HA3 0.473 4.434 3.960 0.001 0.000 0.255 189 G C -2.327 171.959 174.900 -1.022 0.000 1.219 189 G CA -0.959 43.620 45.100 -0.868 0.000 0.901 189 G HN 0.593 nan 8.290 nan 0.000 0.548 190 P HA 0.265 nan 4.420 nan 0.000 0.276 190 P C -2.568 174.602 177.300 -0.215 0.000 1.244 190 P CA -1.410 61.264 63.100 -0.710 0.000 0.801 190 P CB 0.721 32.321 31.700 -0.165 0.000 1.006 191 P HA 0.206 nan 4.420 nan 0.000 0.276 191 P C -0.542 176.853 177.300 0.160 0.000 1.235 191 P CA 0.053 63.193 63.100 0.066 0.000 0.772 191 P CB 0.250 32.076 31.700 0.211 0.000 0.871 192 F N 1.768 121.915 119.950 0.330 0.000 2.403 192 F HA 0.177 4.705 4.527 0.000 0.000 0.320 192 F C 1.066 177.099 175.800 0.387 0.000 1.176 192 F CA -0.296 57.911 58.000 0.345 0.000 1.206 192 F CB 0.184 39.321 39.000 0.227 0.000 1.235 192 F HN 0.304 nan 8.300 nan 0.000 0.565 193 Y N 1.732 122.232 120.300 0.333 0.000 2.350 193 Y HA 0.518 5.068 4.550 0.001 0.000 0.340 193 Y C -0.943 175.037 175.900 0.133 0.000 1.006 193 Y CA -1.259 56.873 58.100 0.053 0.000 1.166 193 Y CB 0.562 38.825 38.460 -0.329 0.000 1.168 193 Y HN 0.233 nan 8.280 nan 0.000 0.502 194 V N 9.884 129.663 119.914 -0.226 0.000 2.340 194 V HA 0.328 4.448 4.120 0.001 0.000 0.277 194 V C -2.162 173.693 176.094 -0.398 0.000 1.017 194 V CA -1.707 60.445 62.300 -0.246 0.000 0.820 194 V CB 0.844 32.628 31.823 -0.065 0.000 1.028 194 V HN 0.716 nan 8.190 nan 0.000 0.436 195 P HA 0.214 nan 4.420 nan 0.000 0.272 195 P C 1.022 178.207 177.300 -0.191 0.000 1.240 195 P CA -0.102 62.774 63.100 -0.374 0.000 0.791 195 P CB 1.010 32.505 31.700 -0.342 0.000 0.978 196 S N 1.169 116.812 115.700 -0.097 0.000 2.380 196 S HA -0.245 4.225 4.470 0.001 0.000 0.229 196 S C 1.993 176.507 174.600 -0.143 0.000 1.043 196 S CA 2.023 60.131 58.200 -0.153 0.000 1.038 196 S CB -1.090 62.113 63.200 0.005 0.000 0.872 196 S HN 0.693 nan 8.310 nan 0.000 0.456 197 A N 0.974 123.743 122.820 -0.085 0.000 2.015 197 A HA -0.097 4.223 4.320 0.001 0.000 0.219 197 A C 2.051 179.587 177.584 -0.080 0.000 1.163 197 A CA 1.770 53.769 52.037 -0.064 0.000 0.646 197 A CB -0.474 18.504 19.000 -0.037 0.000 0.806 197 A HN 0.477 nan 8.150 nan 0.000 0.448 198 E N 0.180 120.315 120.200 -0.108 0.000 2.072 198 E HA -0.069 4.281 4.350 0.001 0.000 0.190 198 E C 1.838 178.378 176.600 -0.100 0.000 0.982 198 E CA 0.889 57.236 56.400 -0.088 0.000 0.803 198 E CB -0.407 29.248 29.700 -0.075 0.000 0.755 198 E HN 0.525 nan 8.360 nan 0.000 0.453 199 L N 0.702 121.851 121.223 -0.124 0.000 2.013 199 L HA -0.254 4.087 4.340 0.001 0.000 0.212 199 L C 2.685 179.549 176.870 -0.010 0.000 1.073 199 L CA 2.079 56.879 54.840 -0.066 0.000 0.753 199 L CB -0.491 41.409 42.059 -0.266 0.000 0.890 199 L HN 0.247 nan 8.230 nan 0.000 0.432 200 K N 0.163 120.524 120.400 -0.065 0.000 2.063 200 K HA -0.268 4.053 4.320 0.001 0.000 0.208 200 K C 2.285 178.872 176.600 -0.021 0.000 1.048 200 K CA 1.687 57.962 56.287 -0.021 0.000 0.928 200 K CB -0.124 32.358 32.500 -0.030 0.000 0.713 200 K HN 0.173 nan 8.250 nan 0.000 0.442 201 R N 0.536 121.002 120.500 -0.057 0.000 2.090 201 R HA -0.047 4.293 4.340 0.001 0.000 0.228 201 R C 2.261 178.485 176.300 -0.126 0.000 1.110 201 R CA 1.074 57.132 56.100 -0.070 0.000 0.973 201 R CB -0.126 30.135 30.300 -0.065 0.000 0.869 201 R HN 0.228 nan 8.270 nan 0.000 0.440 202 L N -0.760 120.325 121.223 -0.229 0.000 2.072 202 L HA -0.017 4.323 4.340 0.001 0.000 0.205 202 L C 1.404 177.912 176.870 -0.604 0.000 1.079 202 L CA 1.199 55.736 54.840 -0.505 0.000 0.752 202 L CB -0.106 41.450 42.059 -0.838 0.000 0.906 202 L HN 0.161 nan 8.230 nan 0.000 0.436 203 F N -1.570 118.391 119.950 0.018 0.000 2.728 203 F HA 0.276 4.803 4.527 0.000 0.000 0.314 203 F C 2.215 178.045 175.800 0.050 0.000 1.094 203 F CA 0.138 58.169 58.000 0.051 0.000 1.217 203 F CB -0.313 38.748 39.000 0.101 0.000 1.056 203 F HN -0.101 nan 8.300 nan 0.000 0.577 204 G N 0.192 109.080 108.800 0.146 0.000 2.462 204 G HA2 -0.205 3.755 3.960 0.001 0.000 0.220 204 G HA3 -0.205 3.755 3.960 0.001 0.000 0.220 204 G C 1.606 176.561 174.900 0.092 0.000 1.121 204 G CA 1.737 46.901 45.100 0.106 0.000 0.758 204 G HN 0.263 nan 8.290 nan 0.000 0.559 205 T N 0.757 115.357 114.554 0.077 0.000 2.896 205 T HA 0.009 4.360 4.350 0.001 0.000 0.263 205 T C 2.143 176.898 174.700 0.092 0.000 1.050 205 T CA 0.987 63.126 62.100 0.064 0.000 1.140 205 T CB 0.014 68.904 68.868 0.037 0.000 0.877 205 T HN 0.192 nan 8.240 nan 0.000 0.457 206 K N 0.088 120.568 120.400 0.133 0.000 2.379 206 K HA 0.260 4.581 4.320 0.001 0.000 0.194 206 K C 0.368 177.114 176.600 0.242 0.000 1.031 206 K CA 0.125 56.512 56.287 0.167 0.000 1.037 206 K CB -0.030 32.567 32.500 0.162 0.000 0.824 206 K HN 0.323 nan 8.250 nan 0.000 0.516 207 C N 1.426 120.873 119.300 0.244 0.000 2.698 207 C HA 0.447 4.907 4.460 0.001 0.000 0.309 207 C C 0.261 175.343 174.990 0.152 0.000 1.186 207 C CA -1.330 57.846 59.018 0.263 0.000 1.474 207 C CB 1.735 29.691 27.740 0.360 0.000 2.020 207 C HN 0.334 nan 8.230 nan 0.000 0.474 208 S N 2.217 117.972 115.700 0.091 0.000 2.584 208 S HA 0.746 5.216 4.470 0.001 0.000 0.273 208 S C -0.663 173.980 174.600 0.072 0.000 1.311 208 S CA -0.474 57.763 58.200 0.061 0.000 1.034 208 S CB 0.481 63.694 63.200 0.022 0.000 0.939 208 S HN 0.699 nan 8.310 nan 0.000 0.513 209 M N 1.998 121.645 119.600 0.077 0.000 2.393 209 M HA 0.451 4.931 4.480 0.001 0.000 0.316 209 M C -0.648 175.718 176.300 0.111 0.000 1.087 209 M CA -0.383 54.977 55.300 0.100 0.000 0.937 209 M CB 2.198 34.858 32.600 0.101 0.000 1.668 209 M HN 0.838 nan 8.290 nan 0.000 0.438 210 Q N 1.971 121.844 119.800 0.122 0.000 2.274 210 Q HA 0.378 4.718 4.340 0.001 0.000 0.268 210 Q C -1.749 174.260 176.000 0.015 0.000 1.015 210 Q CA -0.591 55.254 55.803 0.070 0.000 0.775 210 Q CB 2.486 31.240 28.738 0.027 0.000 1.256 210 Q HN 0.941 nan 8.270 nan 0.000 0.442 211 C N 6.011 125.267 119.300 -0.075 0.000 2.464 211 C HA 0.314 4.774 4.460 0.001 0.000 0.370 211 C C 1.338 176.174 174.990 -0.257 0.000 1.267 211 C CA -0.356 58.417 59.018 -0.407 0.000 1.781 211 C CB -1.036 26.450 27.740 -0.423 0.000 2.431 211 C HN 1.042 nan 8.230 nan 0.000 0.556 212 L N 3.221 124.271 121.223 -0.288 0.000 2.354 212 L HA 0.299 4.640 4.340 0.001 0.000 0.212 212 L C 0.966 177.768 176.870 -0.113 0.000 1.091 212 L CA 0.761 55.491 54.840 -0.183 0.000 0.828 212 L CB -0.175 41.690 42.059 -0.324 0.000 0.973 212 L HN 0.730 nan 8.230 nan 0.000 0.461 213 E N -0.630 119.474 120.200 -0.161 0.000 2.416 213 E HA 0.247 4.597 4.350 0.001 0.000 0.280 213 E C -1.350 175.206 176.600 -0.074 0.000 1.055 213 E CA -0.556 55.810 56.400 -0.056 0.000 0.825 213 E CB 1.875 31.601 29.700 0.044 0.000 1.312 213 E HN 0.010 nan 8.360 nan 0.000 0.452 214 E N 2.592 122.794 120.200 0.003 0.000 2.499 214 E HA 0.307 4.657 4.350 0.001 0.000 0.327 214 E C -1.777 174.892 176.600 0.115 0.000 0.929 214 E CA -0.375 56.055 56.400 0.050 0.000 0.788 214 E CB 1.248 30.952 29.700 0.006 0.000 1.452 214 E HN 0.250 nan 8.360 nan 0.000 0.387 215 V N 2.703 122.705 119.914 0.148 0.000 2.732 215 V HA 0.248 4.369 4.120 0.001 0.000 0.310 215 V C 0.224 176.434 176.094 0.194 0.000 1.053 215 V CA -0.742 61.644 62.300 0.142 0.000 0.957 215 V CB 1.731 33.606 31.823 0.088 0.000 1.018 215 V HN 0.676 nan 8.190 nan 0.000 0.452 216 D N 2.295 122.777 120.400 0.137 0.000 2.348 216 D HA 0.292 4.933 4.640 0.001 0.000 0.253 216 D C 0.291 176.535 176.300 -0.093 0.000 1.161 216 D CA 0.138 54.118 54.000 -0.032 0.000 0.876 216 D CB 1.924 42.680 40.800 -0.073 0.000 1.160 216 D HN 0.633 nan 8.370 nan 0.000 0.459 217 A N 4.552 127.263 122.820 -0.182 0.000 2.538 217 A HA 0.151 4.471 4.320 0.001 0.000 0.269 217 A C 0.380 177.777 177.584 -0.312 0.000 1.231 217 A CA -0.427 51.502 52.037 -0.179 0.000 0.948 217 A CB 0.098 19.022 19.000 -0.128 0.000 1.110 217 A HN 0.493 nan 8.150 nan 0.000 0.529 218 L N 0.793 121.829 121.223 -0.312 0.000 2.410 218 L HA 0.481 4.821 4.340 0.001 0.000 0.273 218 L C -0.011 176.789 176.870 -0.118 0.000 1.152 218 L CA 0.753 55.408 54.840 -0.308 0.000 0.855 218 L CB 0.521 42.431 42.059 -0.248 0.000 1.129 218 L HN 0.405 nan 8.230 nan 0.000 0.463 219 E N 1.680 121.932 120.200 0.087 0.000 2.458 219 E HA 0.168 4.518 4.350 0.001 0.000 0.278 219 E C -0.125 176.457 176.600 -0.030 0.000 1.004 219 E CA -0.673 55.764 56.400 0.061 0.000 0.823 219 E CB 1.467 31.200 29.700 0.055 0.000 1.396 219 E HN 0.571 nan 8.360 nan 0.000 0.463 220 E N 1.188 121.320 120.200 -0.113 0.000 2.070 220 E HA -0.230 4.121 4.350 0.001 0.000 0.197 220 E C 1.725 178.162 176.600 -0.271 0.000 1.004 220 E CA 1.939 58.246 56.400 -0.154 0.000 0.805 220 E CB 0.012 29.637 29.700 -0.125 0.000 0.744 220 E HN 0.451 nan 8.360 nan 0.000 0.451 221 R N -0.897 119.351 120.500 -0.420 0.000 2.303 221 R HA -0.154 4.187 4.340 0.001 0.000 0.225 221 R C 1.065 176.774 176.300 -0.985 0.000 1.114 221 R CA 1.743 57.473 56.100 -0.618 0.000 1.007 221 R CB -0.641 29.259 30.300 -0.666 0.000 0.861 221 R HN 0.410 nan 8.270 nan 0.000 0.471 222 H N 0.094 118.778 119.070 -0.644 0.000 2.557 222 H HA 0.229 4.785 4.556 0.001 0.000 0.281 222 H C 1.531 176.589 175.328 -0.451 0.000 0.990 222 H CA 0.031 55.570 56.048 -0.849 0.000 1.278 222 H CB 0.370 29.708 29.762 -0.707 0.000 1.451 222 H HN -0.001 nan 8.280 nan 0.000 0.516 223 K N 1.108 121.400 120.400 -0.180 0.000 2.211 223 K HA -0.028 4.292 4.320 0.001 0.000 0.204 223 K C 2.170 178.731 176.600 -0.065 0.000 1.047 223 K CA 0.942 57.172 56.287 -0.095 0.000 0.935 223 K CB -0.242 32.211 32.500 -0.078 0.000 0.728 223 K HN 0.301 nan 8.250 nan 0.000 0.452 224 A N 0.921 123.669 122.820 -0.119 0.000 1.902 224 A HA -0.160 4.160 4.320 0.001 0.000 0.217 224 A C 1.710 179.379 177.584 0.141 0.000 1.181 224 A CA 1.148 53.169 52.037 -0.027 0.000 0.623 224 A CB -0.786 18.169 19.000 -0.076 0.000 0.818 224 A HN 0.338 nan 8.150 nan 0.000 0.443 225 W N -1.095 120.173 121.300 -0.054 0.000 2.468 225 W HA 0.246 4.907 4.660 0.001 0.000 0.262 225 W C 1.642 178.162 176.519 0.001 0.000 1.241 225 W CA 0.800 58.138 57.345 -0.012 0.000 1.232 225 W CB -1.264 28.147 29.460 -0.081 0.000 1.124 225 W HN 0.719 nan 8.180 nan 0.000 0.597 226 G N -0.373 108.531 108.800 0.172 0.000 2.131 226 G HA2 -0.232 3.728 3.960 0.001 0.000 0.201 226 G HA3 -0.232 3.728 3.960 0.001 0.000 0.201 226 G C -0.185 174.752 174.900 0.063 0.000 1.000 226 G CA -0.541 44.618 45.100 0.099 0.000 0.680 226 G HN 0.098 nan 8.290 nan 0.000 0.514 227 L N 0.706 121.946 121.223 0.029 0.000 2.290 227 L HA 0.371 4.712 4.340 0.001 0.000 0.284 227 L C 0.475 177.301 176.870 -0.073 0.000 1.078 227 L CA -0.530 54.275 54.840 -0.058 0.000 0.815 227 L CB 1.006 42.990 42.059 -0.125 0.000 1.162 227 L HN 0.017 nan 8.230 nan 0.000 0.435 228 D N 1.706 122.064 120.400 -0.069 0.000 2.366 228 D HA 0.050 4.691 4.640 0.001 0.000 0.205 228 D C -0.271 176.065 176.300 0.059 0.000 1.022 228 D CA 0.830 54.836 54.000 0.009 0.000 0.868 228 D CB 0.477 41.324 40.800 0.079 0.000 0.953 228 D HN 0.466 nan 8.370 nan 0.000 0.514 229 Y N -0.851 119.422 120.300 -0.045 0.000 2.588 229 Y HA 0.660 5.210 4.550 0.001 0.000 0.343 229 Y C -1.593 174.191 175.900 -0.193 0.000 1.065 229 Y CA -1.728 56.275 58.100 -0.161 0.000 1.038 229 Y CB 1.465 39.890 38.460 -0.058 0.000 1.297 229 Y HN -0.248 nan 8.280 nan 0.000 0.467 230 L N 3.165 124.227 121.223 -0.268 0.000 2.737 230 L HA 0.571 4.911 4.340 0.001 0.000 0.261 230 L C -2.471 174.208 176.870 -0.319 0.000 0.949 230 L CA -0.611 54.106 54.840 -0.205 0.000 0.952 230 L CB 1.105 42.945 42.059 -0.366 0.000 1.337 230 L HN 0.648 nan 8.230 nan 0.000 0.430 231 F N 2.648 122.717 119.950 0.198 0.000 2.458 231 F HA 0.551 5.078 4.527 -0.000 0.000 0.336 231 F C 0.418 176.305 175.800 0.145 0.000 1.114 231 F CA -0.487 57.599 58.000 0.144 0.000 0.987 231 F CB 1.851 40.941 39.000 0.150 0.000 1.130 231 F HN 0.463 nan 8.300 nan 0.000 0.458 232 E N 3.695 124.049 120.200 0.257 0.000 2.197 232 E HA 0.422 4.772 4.350 0.001 0.000 0.281 232 E C -1.311 175.409 176.600 0.200 0.000 0.995 232 E CA -0.703 55.828 56.400 0.219 0.000 0.808 232 E CB 0.849 30.657 29.700 0.180 0.000 1.093 232 E HN 0.583 nan 8.360 nan 0.000 0.394 233 K N 3.639 124.149 120.400 0.183 0.000 2.371 233 K HA 0.454 4.775 4.320 0.001 0.000 0.251 233 K C -1.313 175.314 176.600 0.045 0.000 0.934 233 K CA -0.995 55.342 56.287 0.083 0.000 0.798 233 K CB 1.894 34.471 32.500 0.129 0.000 1.204 233 K HN 0.293 nan 8.250 nan 0.000 0.427 234 L N 2.994 124.145 121.223 -0.119 0.000 2.325 234 L HA 0.453 4.793 4.340 0.001 0.000 0.281 234 L C -1.794 174.886 176.870 -0.316 0.000 1.004 234 L CA -0.375 54.397 54.840 -0.114 0.000 0.823 234 L CB 0.716 42.740 42.059 -0.058 0.000 1.236 234 L HN 0.515 nan 8.230 nan 0.000 0.415 235 Y N 4.799 125.013 120.300 -0.143 0.000 2.377 235 Y HA 0.583 5.134 4.550 0.001 0.000 0.339 235 Y C -0.509 175.280 175.900 -0.186 0.000 1.011 235 Y CA -0.662 57.349 58.100 -0.148 0.000 1.093 235 Y CB 2.028 40.394 38.460 -0.157 0.000 1.201 235 Y HN 0.510 nan 8.280 nan 0.000 0.455 236 L N 5.343 126.567 121.223 0.002 0.000 2.272 236 L HA 0.606 4.947 4.340 0.001 0.000 0.289 236 L C -1.548 175.342 176.870 0.034 0.000 1.032 236 L CA -0.345 54.499 54.840 0.008 0.000 0.810 236 L CB 0.294 42.366 42.059 0.021 0.000 1.205 236 L HN 0.504 nan 8.230 nan 0.000 0.422 237 L N 4.981 126.225 121.223 0.034 0.000 2.346 237 L HA 0.817 5.158 4.340 0.001 0.000 0.274 237 L C 0.025 176.978 176.870 0.139 0.000 1.007 237 L CA -0.566 54.334 54.840 0.100 0.000 0.818 237 L CB 1.872 43.993 42.059 0.102 0.000 1.284 237 L HN 0.755 nan 8.230 nan 0.000 0.424 238 T N -2.709 111.797 114.554 -0.080 0.000 2.778 238 T HA 0.381 4.731 4.350 0.001 0.000 0.293 238 T C -0.606 173.685 174.700 -0.682 0.000 1.144 238 T CA -1.016 60.733 62.100 -0.585 0.000 1.010 238 T CB 1.791 70.476 68.868 -0.305 0.000 1.325 238 T HN 0.588 nan 8.240 nan 0.000 0.515 239 E N 1.028 120.723 120.200 -0.842 0.000 2.408 239 E HA 0.213 4.564 4.350 0.001 0.000 0.259 239 E C -0.502 176.032 176.600 -0.111 0.000 1.110 239 E CA -0.456 55.749 56.400 -0.326 0.000 0.929 239 E CB 0.587 30.167 29.700 -0.201 0.000 0.971 239 E HN 0.533 nan 8.360 nan 0.000 0.438 240 K N 0.000 120.398 120.400 -0.003 0.000 2.780 240 K HA 0.000 4.320 4.320 0.001 0.000 0.191 240 K CA 0.000 56.294 56.287 0.011 0.000 0.838 240 K CB 0.000 32.526 32.500 0.044 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543