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 2j6e_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSA SGTPGQRVTI ScSGSSNIGS NYVYWYQQLP GTAPKLLIYR DATA SEQUENCE NNQRPSGVPD RFSGSKSGTS ASLAISGLRS EDEADYYcAT WDDSAVIFGG DATA SEQUENCE GTKLTVLGQK AAPSVTLFPP SSEELQANKA TLVcLISDFF PGAVTVAWKA DATA SEQUENCE DGAPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 S N 0.057 115.747 115.700 -0.016 0.000 2.960 2 S HA 0.470 4.940 4.470 0.000 0.000 0.256 2 S C -1.123 173.459 174.600 -0.029 0.000 1.017 2 S CA 0.276 58.458 58.200 -0.031 0.000 1.144 2 S CB 1.960 65.139 63.200 -0.036 0.000 1.109 2 S HN 0.299 nan 8.310 nan 0.000 0.638 3 V N 2.193 122.100 119.914 -0.012 0.000 2.852 3 V HA 0.455 4.575 4.120 0.000 0.000 0.300 3 V C -1.656 174.447 176.094 0.016 0.000 1.205 3 V CA -0.931 61.370 62.300 0.001 0.000 0.940 3 V CB 1.705 33.535 31.823 0.011 0.000 1.047 3 V HN 0.309 nan 8.190 nan 0.000 0.429 4 L N 4.907 126.143 121.223 0.021 0.000 2.426 4 L HA 0.542 4.882 4.340 0.000 0.000 0.271 4 L C 0.192 177.099 176.870 0.061 0.000 1.169 4 L CA 0.136 54.996 54.840 0.034 0.000 0.836 4 L CB 0.881 42.950 42.059 0.016 0.000 1.112 4 L HN 0.588 nan 8.230 nan 0.000 0.465 5 T N 2.574 117.168 114.554 0.068 0.000 2.840 5 T HA 0.435 4.785 4.350 0.000 0.000 0.287 5 T C -0.483 174.277 174.700 0.101 0.000 0.991 5 T CA -0.761 61.386 62.100 0.079 0.000 0.964 5 T CB 1.529 70.434 68.868 0.062 0.000 0.954 5 T HN 0.592 nan 8.240 nan 0.000 0.438 6 Q N 2.823 122.694 119.800 0.118 0.000 2.378 6 Q HA 0.613 4.953 4.340 0.000 0.000 0.276 6 Q C -2.790 173.274 176.000 0.106 0.000 1.083 6 Q CA -2.762 53.127 55.803 0.142 0.000 0.856 6 Q CB 1.094 29.952 28.738 0.200 0.000 1.383 6 Q HN 0.288 nan 8.270 nan 0.000 0.458 7 P HA 0.106 nan 4.420 nan 0.000 0.271 7 P C -2.246 175.093 177.300 0.066 0.000 1.233 7 P CA -1.249 61.892 63.100 0.069 0.000 0.764 7 P CB 0.854 32.588 31.700 0.056 0.000 0.825 8 P HA -0.162 nan 4.420 nan 0.000 0.218 8 P C 0.200 177.530 177.300 0.049 0.000 1.147 8 P CA 1.732 64.864 63.100 0.053 0.000 0.827 8 P CB 0.076 31.805 31.700 0.047 0.000 0.778 9 S N -4.886 110.844 115.700 0.049 0.000 2.615 9 S HA 0.777 5.248 4.470 0.000 0.000 0.269 9 S C -0.125 174.502 174.600 0.045 0.000 1.161 9 S CA -0.270 57.962 58.200 0.052 0.000 0.817 9 S CB 1.833 65.064 63.200 0.051 0.000 1.131 9 S HN 0.014 nan 8.310 nan 0.000 0.467 10 A N 1.109 123.957 122.820 0.046 0.000 1.791 10 A HA 0.858 5.178 4.320 0.000 0.000 0.177 10 A C 0.518 178.119 177.584 0.028 0.000 1.851 10 A CA 0.861 52.914 52.037 0.026 0.000 1.130 10 A CB -0.853 18.148 19.000 0.003 0.000 0.958 10 A HN 2.735 nan 8.150 nan 0.000 0.637 11 S N -1.929 113.796 115.700 0.042 0.000 3.339 11 S HA 0.390 4.860 4.470 0.000 0.000 0.856 11 S C 0.226 174.841 174.600 0.026 0.000 1.139 11 S CA 1.090 59.321 58.200 0.050 0.000 1.044 11 S CB -1.370 61.865 63.200 0.058 0.000 0.721 11 S HN 2.492 nan 8.310 nan 0.000 0.267 12 G N 1.310 110.127 108.800 0.028 0.000 3.000 12 G HA2 0.935 4.895 3.960 0.000 0.000 0.170 12 G HA3 0.935 4.895 3.960 0.000 0.000 0.170 12 G C -0.284 174.623 174.900 0.012 0.000 1.160 12 G CA 0.666 45.772 45.100 0.009 0.000 0.945 12 G HN 2.517 nan 8.290 nan 0.000 0.593 13 T N 0.229 114.784 114.554 0.002 0.000 3.041 13 T HA 0.643 4.993 4.350 0.000 0.000 0.321 13 T C -3.110 171.588 174.700 -0.004 0.000 1.184 13 T CA -0.893 61.207 62.100 0.000 0.000 1.050 13 T CB 2.115 70.978 68.868 -0.009 0.000 1.159 13 T HN 0.520 nan 8.240 nan 0.000 0.469 14 P HA 0.086 nan 4.420 nan 0.000 0.270 14 P C 1.273 178.564 177.300 -0.015 0.000 1.181 14 P CA 1.727 64.826 63.100 -0.001 0.000 0.767 14 P CB -0.164 31.539 31.700 0.005 0.000 0.799 15 G N -0.073 108.714 108.800 -0.023 0.000 2.322 15 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 15 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 15 G C 0.542 175.417 174.900 -0.041 0.000 0.992 15 G CA 0.911 45.992 45.100 -0.032 0.000 0.624 15 G HN 0.798 nan 8.290 nan 0.000 0.543 16 Q N -0.269 119.507 119.800 -0.039 0.000 2.447 16 Q HA 0.511 4.851 4.340 0.000 0.000 0.180 16 Q C 0.443 176.406 176.000 -0.063 0.000 1.135 16 Q CA -0.266 55.511 55.803 -0.044 0.000 1.206 16 Q CB 0.319 29.036 28.738 -0.035 0.000 1.351 16 Q HN 0.350 nan 8.270 nan 0.000 0.646 17 R N 0.144 120.606 120.500 -0.064 0.000 2.515 17 R HA 0.379 4.719 4.340 0.000 0.000 0.278 17 R C -1.826 174.427 176.300 -0.079 0.000 1.107 17 R CA -0.282 55.768 56.100 -0.083 0.000 0.945 17 R CB 1.232 31.483 30.300 -0.081 0.000 1.219 17 R HN 0.487 nan 8.270 nan 0.000 0.434 18 V N -0.174 119.682 119.914 -0.098 0.000 3.001 18 V HA 0.819 4.940 4.120 0.000 0.000 0.314 18 V C -0.299 175.717 176.094 -0.129 0.000 1.099 18 V CA -0.690 61.552 62.300 -0.097 0.000 0.989 18 V CB 1.922 33.691 31.823 -0.090 0.000 1.040 18 V HN 0.858 nan 8.190 nan 0.000 0.434 19 T N 0.027 114.509 114.554 -0.120 0.000 2.893 19 T HA 0.806 5.156 4.350 0.000 0.000 0.293 19 T C -0.832 173.784 174.700 -0.139 0.000 1.027 19 T CA -0.526 61.486 62.100 -0.147 0.000 0.988 19 T CB 1.538 70.341 68.868 -0.108 0.000 1.043 19 T HN 0.751 nan 8.240 nan 0.000 0.461 20 I N 3.168 123.617 120.570 -0.202 0.000 2.436 20 I HA 0.436 4.606 4.170 0.000 0.000 0.289 20 I C 0.542 176.633 176.117 -0.044 0.000 1.010 20 I CA -0.906 60.322 61.300 -0.119 0.000 1.098 20 I CB 2.175 40.085 38.000 -0.149 0.000 1.266 20 I HN 0.924 nan 8.210 nan 0.000 0.434 21 S N 4.535 120.281 115.700 0.077 0.000 2.654 21 S HA 0.495 4.966 4.470 0.000 0.000 0.283 21 S C -0.515 174.252 174.600 0.278 0.000 1.180 21 S CA -0.630 57.663 58.200 0.154 0.000 1.021 21 S CB 1.878 65.133 63.200 0.092 0.000 1.018 21 S HN 0.757 nan 8.310 nan 0.000 0.532 22 c N 3.037 121.811 118.600 0.290 0.000 2.653 22 c HA 0.643 5.213 4.570 0.000 0.000 0.291 22 c C 0.217 174.388 174.090 0.135 0.000 1.064 22 c CA -0.493 55.975 56.329 0.231 0.000 1.469 22 c CB -0.559 42.093 42.510 0.236 0.000 1.861 22 c HN 0.964 nan 8.230 nan 0.000 0.434 23 S N 3.805 119.565 115.700 0.101 0.000 2.455 23 S HA 0.643 5.113 4.470 0.000 0.000 0.278 23 S C 0.634 175.265 174.600 0.051 0.000 1.216 23 S CA 0.608 58.849 58.200 0.069 0.000 1.055 23 S CB 0.220 63.455 63.200 0.058 0.000 0.939 23 S HN 1.064 nan 8.310 nan 0.000 0.494 24 G N 3.403 112.228 108.800 0.040 0.000 3.212 24 G HA2 0.707 4.667 3.960 0.000 0.000 0.188 24 G HA3 0.707 4.667 3.960 0.000 0.000 0.188 24 G C -0.932 173.979 174.900 0.018 0.000 1.254 24 G CA -0.610 44.505 45.100 0.024 0.000 0.957 24 G HN 0.716 nan 8.290 nan 0.000 0.596 25 S N -1.313 114.392 115.700 0.009 0.000 2.751 25 S HA 0.472 4.942 4.470 0.000 0.000 0.310 25 S C 0.612 175.216 174.600 0.006 0.000 1.128 25 S CA 0.024 58.228 58.200 0.006 0.000 0.931 25 S CB 1.517 64.717 63.200 0.000 0.000 1.177 25 S HN 1.099 nan 8.310 nan 0.000 0.530 26 S N 2.112 117.816 115.700 0.006 0.000 3.227 26 S HA 0.009 4.479 4.470 0.000 0.000 0.249 26 S C 1.154 175.760 174.600 0.010 0.000 1.322 26 S CA -0.391 57.813 58.200 0.007 0.000 1.253 26 S CB -1.581 61.623 63.200 0.006 0.000 1.076 26 S HN 0.705 nan 8.310 nan 0.000 0.471 27 N N 3.016 121.722 118.700 0.009 0.000 1.255 27 N HA -0.357 4.383 4.740 0.000 0.000 0.127 27 N C 1.396 176.922 175.510 0.026 0.000 0.414 27 N CA 2.101 55.160 53.050 0.015 0.000 0.830 27 N CB -1.118 37.356 38.487 -0.021 0.000 1.011 27 N HN 0.568 nan 8.380 nan 0.000 1.319 28 I N 1.308 121.885 120.570 0.012 0.000 2.908 28 I HA -0.129 4.041 4.170 0.000 0.000 0.271 28 I C 1.960 178.084 176.117 0.012 0.000 1.275 28 I CA 1.504 62.812 61.300 0.014 0.000 1.446 28 I CB -0.563 37.444 38.000 0.012 0.000 1.092 28 I HN 0.551 nan 8.210 nan 0.000 0.482 29 G N -1.446 107.360 108.800 0.009 0.000 2.887 29 G HA2 -0.006 3.954 3.960 0.000 0.000 0.211 29 G HA3 -0.006 3.954 3.960 0.000 0.000 0.211 29 G C 1.172 176.063 174.900 -0.015 0.000 1.152 29 G CA 0.374 45.474 45.100 -0.000 0.000 0.769 29 G HN 0.403 nan 8.290 nan 0.000 0.541 30 S N -0.146 115.549 115.700 -0.009 0.000 2.780 30 S HA 0.274 4.745 4.470 0.000 0.000 0.248 30 S C -0.219 174.355 174.600 -0.043 0.000 1.036 30 S CA -0.499 57.687 58.200 -0.023 0.000 1.061 30 S CB 0.470 63.675 63.200 0.008 0.000 1.037 30 S HN 0.349 nan 8.310 nan 0.000 0.584 31 N N -0.140 118.541 118.700 -0.031 0.000 2.571 31 N HA 0.478 5.219 4.740 0.000 0.000 0.273 31 N C -1.459 174.024 175.510 -0.045 0.000 1.340 31 N CA -0.723 52.312 53.050 -0.024 0.000 0.789 31 N CB 0.386 38.968 38.487 0.158 0.000 1.514 31 N HN 0.021 nan 8.380 nan 0.000 0.499 32 Y N -0.183 120.168 120.300 0.084 0.000 2.411 32 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 32 Y C 0.515 176.437 175.900 0.037 0.000 1.186 32 Y CA -0.312 57.807 58.100 0.031 0.000 1.381 32 Y CB 0.442 38.915 38.460 0.022 0.000 1.273 32 Y HN 0.044 nan 8.280 nan 0.000 0.546 33 V N 3.985 123.951 119.914 0.086 0.000 2.617 33 V HA 0.265 4.385 4.120 0.000 0.000 0.298 33 V C -0.745 175.226 176.094 -0.206 0.000 1.048 33 V CA -0.985 61.309 62.300 -0.010 0.000 0.964 33 V CB 1.005 32.827 31.823 -0.002 0.000 1.004 33 V HN 0.572 nan 8.190 nan 0.000 0.466 34 Y N 1.448 121.593 120.300 -0.259 0.000 2.485 34 Y HA 0.542 5.092 4.550 0.000 0.000 0.345 34 Y C -0.785 174.720 175.900 -0.659 0.000 0.998 34 Y CA -0.511 57.382 58.100 -0.345 0.000 1.059 34 Y CB 2.109 40.350 38.460 -0.365 0.000 1.234 34 Y HN 0.608 nan 8.280 nan 0.000 0.461 35 W N 3.217 124.371 121.300 -0.243 0.000 2.554 35 W HA 0.533 5.193 4.660 0.000 0.000 0.324 35 W C -1.629 174.757 176.519 -0.221 0.000 1.018 35 W CA -0.761 56.504 57.345 -0.133 0.000 1.243 35 W CB 1.016 30.472 29.460 -0.007 0.000 1.345 35 W HN 0.339 nan 8.180 nan 0.000 0.441 36 Y N 1.617 122.181 120.300 0.441 0.000 2.409 36 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 36 Y C 0.237 176.288 175.900 0.252 0.000 1.033 36 Y CA -1.320 56.968 58.100 0.314 0.000 1.094 36 Y CB 1.690 40.321 38.460 0.285 0.000 1.210 36 Y HN 0.293 nan 8.280 nan 0.000 0.456 37 Q N 2.629 122.546 119.800 0.196 0.000 2.274 37 Q HA 0.363 4.704 4.340 0.000 0.000 0.260 37 Q C -1.378 174.556 176.000 -0.111 0.000 0.974 37 Q CA -0.873 54.810 55.803 -0.200 0.000 0.876 37 Q CB 1.665 30.231 28.738 -0.287 0.000 1.297 37 Q HN 0.828 nan 8.270 nan 0.000 0.446 38 Q N 4.539 124.213 119.800 -0.210 0.000 2.533 38 Q HA 0.290 4.630 4.340 0.000 0.000 0.251 38 Q C -1.640 174.293 176.000 -0.111 0.000 0.966 38 Q CA -0.594 55.165 55.803 -0.074 0.000 0.714 38 Q CB 0.785 29.568 28.738 0.074 0.000 1.284 38 Q HN 0.595 nan 8.270 nan 0.000 0.478 39 L N 5.146 126.311 121.223 -0.096 0.000 2.410 39 L HA 0.357 4.697 4.340 0.000 0.000 0.273 39 L C -2.060 174.769 176.870 -0.068 0.000 1.152 39 L CA -1.337 53.457 54.840 -0.077 0.000 0.855 39 L CB -0.173 41.855 42.059 -0.053 0.000 1.129 39 L HN 0.527 nan 8.230 nan 0.000 0.463 40 P HA -0.121 nan 4.420 nan 0.000 0.259 40 P C 0.620 177.874 177.300 -0.076 0.000 1.120 40 P CA 1.314 64.361 63.100 -0.088 0.000 0.759 40 P CB 0.107 31.716 31.700 -0.152 0.000 0.704 41 G N 2.194 110.959 108.800 -0.059 0.000 2.370 41 G HA2 -0.147 3.813 3.960 0.000 0.000 0.293 41 G HA3 -0.147 3.813 3.960 0.000 0.000 0.293 41 G C -0.113 174.757 174.900 -0.050 0.000 0.992 41 G CA 0.235 45.303 45.100 -0.053 0.000 1.247 41 G HN 0.663 nan 8.290 nan 0.000 0.505 42 T N -0.692 113.833 114.554 -0.047 0.000 2.840 42 T HA 0.720 5.070 4.350 0.000 0.000 0.317 42 T C 0.265 174.935 174.700 -0.050 0.000 1.401 42 T CA 0.080 62.153 62.100 -0.045 0.000 1.028 42 T CB 1.688 70.531 68.868 -0.041 0.000 1.317 42 T HN 1.652 nan 8.240 nan 0.000 0.495 43 A N 2.600 125.390 122.820 -0.051 0.000 2.440 43 A HA 0.607 4.927 4.320 0.000 0.000 0.251 43 A C -2.370 175.182 177.584 -0.054 0.000 1.089 43 A CA -0.941 51.057 52.037 -0.066 0.000 0.779 43 A CB -0.685 18.278 19.000 -0.061 0.000 1.022 43 A HN 0.522 nan 8.150 nan 0.000 0.492 44 P HA 0.092 nan 4.420 nan 0.000 0.266 44 P C -0.412 176.900 177.300 0.021 0.000 1.193 44 P CA 0.181 63.263 63.100 -0.030 0.000 0.770 44 P CB 0.426 32.052 31.700 -0.123 0.000 0.836 45 K N 2.469 122.931 120.400 0.103 0.000 2.292 45 K HA 0.360 4.680 4.320 0.000 0.000 0.257 45 K C -0.794 175.987 176.600 0.301 0.000 0.940 45 K CA -1.038 55.330 56.287 0.135 0.000 0.811 45 K CB 0.859 33.394 32.500 0.059 0.000 1.120 45 K HN 0.261 nan 8.250 nan 0.000 0.428 46 L N 5.046 126.476 121.223 0.343 0.000 2.462 46 L HA 0.046 4.386 4.340 0.000 0.000 0.272 46 L C 0.144 177.131 176.870 0.196 0.000 1.166 46 L CA 0.420 55.500 54.840 0.399 0.000 0.880 46 L CB 0.689 42.947 42.059 0.333 0.000 1.142 46 L HN 0.834 nan 8.230 nan 0.000 0.473 47 L N 5.882 127.187 121.223 0.137 0.000 2.526 47 L HA 0.511 4.851 4.340 0.000 0.000 0.210 47 L C 0.151 177.085 176.870 0.107 0.000 1.048 47 L CA 0.810 55.688 54.840 0.064 0.000 0.852 47 L CB 0.288 42.369 42.059 0.036 0.000 1.128 47 L HN 0.571 nan 8.230 nan 0.000 0.482 48 I N -0.491 120.168 120.570 0.148 0.000 2.644 48 I HA 0.232 4.402 4.170 0.000 0.000 0.291 48 I C -1.532 174.616 176.117 0.052 0.000 1.180 48 I CA -0.889 60.483 61.300 0.120 0.000 1.040 48 I CB 2.188 40.268 38.000 0.134 0.000 1.255 48 I HN 0.059 nan 8.210 nan 0.000 0.422 49 Y N 3.174 123.365 120.300 -0.182 0.000 2.562 49 Y HA 0.686 5.236 4.550 0.000 0.000 0.343 49 Y C 0.336 175.924 175.900 -0.520 0.000 1.025 49 Y CA -1.422 56.326 58.100 -0.587 0.000 1.082 49 Y CB 1.137 39.479 38.460 -0.197 0.000 1.264 49 Y HN 0.520 nan 8.280 nan 0.000 0.478 50 R N 3.348 123.418 120.500 -0.718 0.000 3.264 50 R HA -0.306 4.034 4.340 0.000 0.000 0.251 50 R C -0.191 176.056 176.300 -0.088 0.000 0.971 50 R CA 0.881 56.807 56.100 -0.290 0.000 0.658 50 R CB -1.739 28.339 30.300 -0.370 0.000 1.095 50 R HN 1.081 nan 8.270 nan 0.000 0.443 51 N N -1.366 117.283 118.700 -0.084 0.000 1.904 51 N HA -0.280 4.460 4.740 0.000 0.000 0.217 51 N C 0.302 175.809 175.510 -0.005 0.000 1.020 51 N CA 2.463 55.522 53.050 0.015 0.000 3.606 51 N CB -1.100 37.416 38.487 0.047 0.000 0.733 51 N HN 0.725 nan 8.380 nan 0.000 0.351 52 N N -0.419 118.217 118.700 -0.107 0.000 2.361 52 N HA 0.089 4.829 4.740 0.000 0.000 0.253 52 N C -1.251 174.132 175.510 -0.211 0.000 1.413 52 N CA -0.186 52.796 53.050 -0.113 0.000 0.821 52 N CB 0.183 38.629 38.487 -0.068 0.000 1.380 52 N HN 0.085 nan 8.380 nan 0.000 0.493 53 Q N 0.789 120.326 119.800 -0.439 0.000 2.241 53 Q HA 0.389 4.729 4.340 0.000 0.000 0.254 53 Q C -0.401 175.356 176.000 -0.405 0.000 0.917 53 Q CA -0.077 55.357 55.803 -0.616 0.000 0.919 53 Q CB 2.000 29.905 28.738 -1.389 0.000 1.237 53 Q HN 0.301 nan 8.270 nan 0.000 0.434 54 R N 3.018 123.450 120.500 -0.114 0.000 2.215 54 R HA 0.333 4.673 4.340 0.000 0.000 0.336 54 R C -2.063 174.362 176.300 0.209 0.000 0.996 54 R CA -1.572 54.574 56.100 0.075 0.000 0.847 54 R CB 0.753 31.101 30.300 0.080 0.000 1.127 54 R HN 0.354 nan 8.270 nan 0.000 0.465 55 P HA -0.053 nan 4.420 nan 0.000 0.271 55 P C -0.251 177.142 177.300 0.155 0.000 1.233 55 P CA -0.060 63.203 63.100 0.272 0.000 0.764 55 P CB 1.272 33.091 31.700 0.199 0.000 0.825 56 S N 3.245 119.020 115.700 0.126 0.000 3.361 56 S HA 0.104 4.574 4.470 0.000 0.000 0.396 56 S C 1.296 175.944 174.600 0.080 0.000 1.165 56 S CA 1.047 59.301 58.200 0.090 0.000 1.192 56 S CB -1.713 61.528 63.200 0.069 0.000 0.843 56 S HN 0.914 nan 8.310 nan 0.000 0.528 57 G N 2.797 111.649 108.800 0.086 0.000 2.276 57 G HA2 -0.056 3.904 3.960 0.000 0.000 0.177 57 G HA3 -0.056 3.904 3.960 0.000 0.000 0.177 57 G C -0.368 174.594 174.900 0.104 0.000 1.017 57 G CA -0.157 44.992 45.100 0.082 0.000 0.750 57 G HN 1.020 nan 8.290 nan 0.000 0.506 58 V N 1.283 121.274 119.914 0.128 0.000 2.540 58 V HA 0.574 4.694 4.120 0.000 0.000 0.302 58 V C -2.056 174.175 176.094 0.229 0.000 1.035 58 V CA -1.842 60.566 62.300 0.179 0.000 0.873 58 V CB 2.115 34.029 31.823 0.151 0.000 0.992 58 V HN 0.094 nan 8.190 nan 0.000 0.428 59 P HA 0.092 nan 4.420 nan 0.000 0.266 59 P C 0.351 177.738 177.300 0.144 0.000 1.195 59 P CA 0.005 63.233 63.100 0.213 0.000 0.768 59 P CB 0.520 32.316 31.700 0.160 0.000 0.838 60 D N 2.630 123.055 120.400 0.041 0.000 2.263 60 D HA -0.135 4.505 4.640 0.000 0.000 0.208 60 D C 1.436 177.705 176.300 -0.053 0.000 0.971 60 D CA 1.089 55.094 54.000 0.009 0.000 0.867 60 D CB -0.006 40.788 40.800 -0.009 0.000 0.929 60 D HN 0.411 nan 8.370 nan 0.000 0.492 61 R N -0.111 120.293 120.500 -0.160 0.000 2.193 61 R HA -0.026 4.314 4.340 0.000 0.000 0.229 61 R C 0.377 176.468 176.300 -0.348 0.000 1.110 61 R CA 0.413 56.331 56.100 -0.303 0.000 0.988 61 R CB -0.138 29.879 30.300 -0.472 0.000 0.871 61 R HN 0.058 nan 8.270 nan 0.000 0.458 62 F N 0.739 120.669 119.950 -0.035 0.000 2.411 62 F HA 0.253 4.780 4.527 0.000 0.000 0.355 62 F C 0.555 176.310 175.800 -0.076 0.000 1.117 62 F CA -0.748 57.218 58.000 -0.056 0.000 1.139 62 F CB 1.279 40.277 39.000 -0.004 0.000 1.120 62 F HN -0.139 nan 8.300 nan 0.000 0.493 63 S N 1.765 117.495 115.700 0.050 0.000 2.549 63 S HA 0.926 5.397 4.470 0.000 0.000 0.280 63 S C -0.580 173.953 174.600 -0.111 0.000 1.109 63 S CA -0.713 57.469 58.200 -0.030 0.000 0.905 63 S CB 1.795 64.962 63.200 -0.054 0.000 1.081 63 S HN 0.868 nan 8.310 nan 0.000 0.477 64 G N 0.429 109.172 108.800 -0.094 0.000 2.511 64 G HA2 0.795 4.755 3.960 0.000 0.000 0.318 64 G HA3 0.795 4.755 3.960 0.000 0.000 0.318 64 G C -0.726 174.148 174.900 -0.042 0.000 1.210 64 G CA -0.517 44.516 45.100 -0.111 0.000 0.969 64 G HN 1.818 nan 8.290 nan 0.000 0.484 65 S N -0.631 115.073 115.700 0.007 0.000 2.565 65 S HA 0.691 5.161 4.470 0.000 0.000 0.274 65 S C -1.231 173.412 174.600 0.072 0.000 1.144 65 S CA -0.905 57.309 58.200 0.022 0.000 0.849 65 S CB 2.192 65.386 63.200 -0.011 0.000 1.103 65 S HN 0.920 nan 8.310 nan 0.000 0.455 66 K N 0.329 120.759 120.400 0.052 0.000 2.480 66 K HA 0.803 5.123 4.320 0.000 0.000 0.258 66 K C -1.631 174.986 176.600 0.028 0.000 0.990 66 K CA -0.544 55.777 56.287 0.057 0.000 0.857 66 K CB 2.089 34.620 32.500 0.050 0.000 1.384 66 K HN 0.902 nan 8.250 nan 0.000 0.446 67 S N 0.808 116.524 115.700 0.027 0.000 2.596 67 S HA 0.499 4.969 4.470 0.000 0.000 0.305 67 S C -0.288 174.322 174.600 0.016 0.000 1.086 67 S CA 0.343 58.551 58.200 0.014 0.000 0.909 67 S CB 0.495 63.702 63.200 0.012 0.000 1.106 67 S HN 1.256 nan 8.310 nan 0.000 0.450 68 G N 3.403 112.208 108.800 0.008 0.000 2.550 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.277 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.277 68 G C 0.422 175.329 174.900 0.012 0.000 1.190 68 G CA 0.814 45.920 45.100 0.009 0.000 0.971 68 G HN 1.953 nan 8.290 nan 0.000 0.559 69 T N -1.612 112.952 114.554 0.018 0.000 3.258 69 T HA 0.681 5.031 4.350 0.000 0.000 0.259 69 T C 0.126 174.846 174.700 0.034 0.000 0.963 69 T CA 0.770 62.882 62.100 0.021 0.000 0.919 69 T CB 0.192 69.070 68.868 0.017 0.000 1.110 69 T HN 1.067 nan 8.240 nan 0.000 0.550 70 S N 0.321 116.048 115.700 0.045 0.000 2.579 70 S HA 0.879 5.349 4.470 0.000 0.000 0.272 70 S C -0.903 173.755 174.600 0.097 0.000 1.141 70 S CA -0.863 57.380 58.200 0.071 0.000 0.843 70 S CB 1.972 65.212 63.200 0.066 0.000 1.122 70 S HN 0.744 nan 8.310 nan 0.000 0.468 71 A N 1.211 124.128 122.820 0.161 0.000 2.569 71 A HA 0.985 5.305 4.320 0.000 0.000 0.290 71 A C -1.011 176.749 177.584 0.293 0.000 1.136 71 A CA -0.743 51.433 52.037 0.231 0.000 0.710 71 A CB 1.607 20.802 19.000 0.325 0.000 1.303 71 A HN 1.424 nan 8.150 nan 0.000 0.413 72 S N -0.487 115.332 115.700 0.199 0.000 2.535 72 S HA 0.622 5.092 4.470 0.000 0.000 0.272 72 S C -1.428 172.942 174.600 -0.384 0.000 1.149 72 S CA -0.550 57.632 58.200 -0.031 0.000 0.888 72 S CB 1.010 64.186 63.200 -0.040 0.000 1.110 72 S HN 1.592 nan 8.310 nan 0.000 0.463 73 L N 1.990 122.712 121.223 -0.834 0.000 2.322 73 L HA 0.913 5.253 4.340 0.000 0.000 0.279 73 L C -0.310 176.284 176.870 -0.460 0.000 1.036 73 L CA -0.228 54.064 54.840 -0.912 0.000 0.807 73 L CB 1.472 42.667 42.059 -1.439 0.000 1.226 73 L HN 1.172 nan 8.230 nan 0.000 0.433 74 A N 6.001 128.644 122.820 -0.294 0.000 2.375 74 A HA 0.708 5.028 4.320 0.000 0.000 0.295 74 A C -1.186 176.307 177.584 -0.152 0.000 1.066 74 A CA -0.554 51.364 52.037 -0.198 0.000 0.722 74 A CB 0.721 19.630 19.000 -0.152 0.000 1.206 74 A HN 0.513 nan 8.150 nan 0.000 0.435 75 I N 1.688 122.156 120.570 -0.170 0.000 2.359 75 I HA 0.502 4.673 4.170 0.000 0.000 0.294 75 I C 0.130 176.118 176.117 -0.214 0.000 0.987 75 I CA -0.185 60.977 61.300 -0.230 0.000 1.225 75 I CB 1.116 38.999 38.000 -0.195 0.000 1.366 75 I HN 0.474 nan 8.210 nan 0.000 0.466 76 S N 2.888 118.435 115.700 -0.255 0.000 2.536 76 S HA 0.687 5.157 4.470 0.000 0.000 0.298 76 S C 0.638 175.127 174.600 -0.185 0.000 1.083 76 S CA -0.125 57.968 58.200 -0.179 0.000 0.995 76 S CB 1.868 64.980 63.200 -0.146 0.000 1.058 76 S HN 1.110 nan 8.310 nan 0.000 0.488 77 G N 1.610 110.335 108.800 -0.125 0.000 2.273 77 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 77 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 77 G C 0.016 174.853 174.900 -0.106 0.000 1.047 77 G CA -0.084 44.954 45.100 -0.104 0.000 0.869 77 G HN 0.659 nan 8.290 nan 0.000 0.502 78 L N -1.095 120.069 121.223 -0.098 0.000 2.613 78 L HA 0.140 4.480 4.340 0.000 0.000 0.304 78 L C 1.283 178.137 176.870 -0.026 0.000 1.266 78 L CA 0.885 55.685 54.840 -0.067 0.000 0.868 78 L CB 0.251 42.285 42.059 -0.040 0.000 1.111 78 L HN 0.574 nan 8.230 nan 0.000 0.515 79 R N 0.509 121.015 120.500 0.009 0.000 3.003 79 R HA 0.279 4.619 4.340 0.000 0.000 0.251 79 R C 0.713 177.058 176.300 0.075 0.000 1.265 79 R CA -0.061 56.060 56.100 0.036 0.000 1.026 79 R CB 1.190 31.510 30.300 0.035 0.000 1.307 79 R HN 0.648 nan 8.270 nan 0.000 0.475 80 S N -0.354 115.398 115.700 0.086 0.000 2.439 80 S HA -0.034 4.436 4.470 0.000 0.000 0.224 80 S C 0.673 175.343 174.600 0.117 0.000 1.029 80 S CA 0.425 58.695 58.200 0.116 0.000 0.946 80 S CB -0.071 63.203 63.200 0.122 0.000 0.797 80 S HN 0.578 nan 8.310 nan 0.000 0.504 81 E N 1.243 121.505 120.200 0.104 0.000 2.405 81 E HA 0.049 4.399 4.350 0.000 0.000 0.194 81 E C -0.101 176.595 176.600 0.159 0.000 1.149 81 E CA 0.145 56.609 56.400 0.107 0.000 0.933 81 E CB -0.094 29.662 29.700 0.095 0.000 1.028 81 E HN 0.505 nan 8.360 nan 0.000 0.487 82 D N 0.650 121.162 120.400 0.187 0.000 2.500 82 D HA -0.027 4.613 4.640 0.000 0.000 0.218 82 D C -0.067 176.419 176.300 0.310 0.000 1.140 82 D CA 0.130 54.306 54.000 0.293 0.000 0.830 82 D CB 0.399 41.367 40.800 0.279 0.000 1.055 82 D HN 0.335 nan 8.370 nan 0.000 0.512 83 E N 0.988 121.315 120.200 0.213 0.000 2.070 83 E HA 0.552 4.903 4.350 0.000 0.000 0.282 83 E C -0.198 176.494 176.600 0.152 0.000 1.104 83 E CA -0.470 56.056 56.400 0.210 0.000 0.876 83 E CB 1.299 31.108 29.700 0.182 0.000 1.055 83 E HN 0.003 nan 8.360 nan 0.000 0.401 84 A N 3.752 126.683 122.820 0.185 0.000 2.791 84 A HA 0.410 4.730 4.320 0.000 0.000 0.309 84 A C -1.503 176.077 177.584 -0.008 0.000 1.200 84 A CA -0.984 51.055 52.037 0.003 0.000 0.635 84 A CB 1.130 20.040 19.000 -0.150 0.000 1.393 84 A HN 0.615 nan 8.150 nan 0.000 0.557 85 D N -0.030 120.273 120.400 -0.163 0.000 2.185 85 D HA 0.607 5.247 4.640 0.000 0.000 0.247 85 D C -1.642 174.444 176.300 -0.357 0.000 1.027 85 D CA 0.527 54.436 54.000 -0.151 0.000 0.861 85 D CB 1.304 42.025 40.800 -0.132 0.000 1.202 85 D HN 0.342 nan 8.370 nan 0.000 0.453 86 Y N 0.718 120.920 120.300 -0.164 0.000 2.446 86 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 86 Y C -0.549 175.301 175.900 -0.083 0.000 0.984 86 Y CA -0.800 57.320 58.100 0.033 0.000 1.058 86 Y CB 1.479 40.040 38.460 0.169 0.000 1.220 86 Y HN 0.245 nan 8.280 nan 0.000 0.455 87 Y N 0.693 121.298 120.300 0.509 0.000 2.524 87 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 87 Y C -0.311 175.622 175.900 0.054 0.000 1.005 87 Y CA -1.461 56.852 58.100 0.356 0.000 1.025 87 Y CB 1.641 40.339 38.460 0.397 0.000 1.275 87 Y HN 0.760 nan 8.280 nan 0.000 0.460 88 c N 0.693 119.165 118.600 -0.214 0.000 2.391 88 c HA 1.041 5.611 4.570 0.000 0.000 0.339 88 c C -0.134 173.743 174.090 -0.356 0.000 1.205 88 c CA -0.738 55.027 56.329 -0.940 0.000 1.937 88 c CB 0.420 42.106 42.510 -1.374 0.000 2.341 88 c HN 1.066 nan 8.230 nan 0.000 0.516 89 A N 2.213 124.793 122.820 -0.399 0.000 2.589 89 A HA 0.994 5.314 4.320 0.000 0.000 0.296 89 A C -0.336 177.155 177.584 -0.155 0.000 1.062 89 A CA 0.198 52.019 52.037 -0.361 0.000 0.686 89 A CB 1.439 20.003 19.000 -0.728 0.000 1.282 89 A HN 2.037 nan 8.150 nan 0.000 0.404 90 T N -2.135 112.352 114.554 -0.111 0.000 2.711 90 T HA 0.614 4.965 4.350 0.000 0.000 0.302 90 T C -0.849 173.904 174.700 0.089 0.000 1.373 90 T CA -0.600 61.545 62.100 0.074 0.000 1.000 90 T CB 0.971 69.888 68.868 0.081 0.000 1.483 90 T HN 1.307 nan 8.240 nan 0.000 0.499 91 W N 1.308 122.603 121.300 -0.008 0.000 2.313 91 W HA 0.539 5.199 4.660 0.000 0.000 0.328 91 W C -1.253 175.257 176.519 -0.015 0.000 1.197 91 W CA 0.105 57.440 57.345 -0.016 0.000 1.235 91 W CB 1.185 30.654 29.460 0.016 0.000 1.158 91 W HN 0.928 nan 8.180 nan 0.000 0.578 92 D N 2.843 122.923 120.400 -0.532 0.000 2.453 92 D HA 0.141 4.782 4.640 0.000 0.000 0.238 92 D C 0.248 176.334 176.300 -0.355 0.000 1.088 92 D CA -0.323 53.492 54.000 -0.309 0.000 0.854 92 D CB 1.128 41.763 40.800 -0.276 0.000 1.076 92 D HN 0.222 nan 8.370 nan 0.000 0.533 93 D N 0.975 121.357 120.400 -0.030 0.000 2.351 93 D HA -0.112 4.528 4.640 0.000 0.000 0.216 93 D C 1.654 177.959 176.300 0.008 0.000 0.968 93 D CA 0.492 54.547 54.000 0.091 0.000 0.899 93 D CB 0.214 41.112 40.800 0.163 0.000 0.907 93 D HN 0.277 nan 8.370 nan 0.000 0.514 94 S N -0.328 115.342 115.700 -0.051 0.000 2.561 94 S HA 0.316 4.786 4.470 0.000 0.000 0.225 94 S C 0.564 175.120 174.600 -0.074 0.000 0.977 94 S CA 0.462 58.635 58.200 -0.045 0.000 0.926 94 S CB -0.425 62.748 63.200 -0.045 0.000 0.769 94 S HN 0.401 nan 8.310 nan 0.000 0.533 95 A N -0.749 121.227 122.820 -1.407 0.000 2.437 95 A HA -0.037 4.283 4.320 0.000 0.000 0.686 95 A C -0.111 176.867 177.584 -1.010 0.000 0.140 95 A CA -0.137 51.225 52.037 -1.123 0.000 0.026 95 A CB -1.647 17.089 19.000 -0.440 0.000 3.974 95 A HN 0.775 nan 8.150 nan 0.000 0.548 96 V N 2.233 121.883 119.914 -0.440 0.000 2.924 96 V HA 0.529 4.649 4.120 0.000 0.000 0.305 96 V C 0.720 176.697 176.094 -0.196 0.000 1.073 96 V CA 0.154 62.344 62.300 -0.184 0.000 1.098 96 V CB 1.056 32.864 31.823 -0.026 0.000 1.000 96 V HN 0.794 nan 8.190 nan 0.000 0.484 97 I N 2.441 122.873 120.570 -0.229 0.000 2.827 97 I HA 0.513 4.683 4.170 0.000 0.000 0.298 97 I C -0.872 175.118 176.117 -0.211 0.000 1.235 97 I CA -0.396 60.836 61.300 -0.113 0.000 1.021 97 I CB 1.991 39.926 38.000 -0.108 0.000 1.259 97 I HN 0.422 nan 8.210 nan 0.000 0.427 98 F N 1.326 121.255 119.950 -0.034 0.000 2.598 98 F HA 0.771 5.298 4.527 0.000 0.000 0.327 98 F C 1.020 176.843 175.800 0.038 0.000 1.057 98 F CA -0.537 57.464 58.000 0.002 0.000 0.957 98 F CB 1.587 40.562 39.000 -0.042 0.000 1.278 98 F HN 0.491 nan 8.300 nan 0.000 0.484 99 G N -0.224 108.761 108.800 0.308 0.000 2.535 99 G HA2 0.404 4.364 3.960 0.000 0.000 0.282 99 G HA3 0.404 4.364 3.960 0.000 0.000 0.282 99 G C 0.949 176.030 174.900 0.302 0.000 1.350 99 G CA -0.196 45.041 45.100 0.229 0.000 1.039 99 G HN 0.879 nan 8.290 nan 0.000 0.509 100 G N -1.511 107.424 108.800 0.225 0.000 2.394 100 G HA2 0.437 4.397 3.960 0.000 0.000 0.215 100 G HA3 0.437 4.397 3.960 0.000 0.000 0.215 100 G C 0.906 175.992 174.900 0.310 0.000 1.165 100 G CA 1.164 46.395 45.100 0.219 0.000 0.784 100 G HN 1.994 nan 8.290 nan 0.000 0.535 101 G N -2.668 106.242 108.800 0.183 0.000 2.428 101 G HA2 0.349 4.309 3.960 0.000 0.000 0.681 101 G HA3 0.349 4.309 3.960 0.000 0.000 0.681 101 G C -0.918 173.929 174.900 -0.087 0.000 1.340 101 G CA -0.296 44.681 45.100 -0.205 0.000 0.915 101 G HN 0.555 nan 8.290 nan 0.000 0.645 102 T N 1.069 115.550 114.554 -0.122 0.000 2.881 102 T HA 0.529 4.879 4.350 0.000 0.000 0.290 102 T C 1.066 175.795 174.700 0.049 0.000 1.000 102 T CA -0.443 61.673 62.100 0.027 0.000 0.978 102 T CB 2.122 71.052 68.868 0.104 0.000 0.997 102 T HN 0.696 nan 8.240 nan 0.000 0.443 103 K N 2.414 122.849 120.400 0.060 0.000 1.964 103 K HA 0.189 4.509 4.320 0.000 0.000 0.218 103 K C 0.507 177.189 176.600 0.137 0.000 1.043 103 K CA 0.526 56.864 56.287 0.084 0.000 0.966 103 K CB -0.300 32.245 32.500 0.075 0.000 0.739 103 K HN 0.529 nan 8.250 nan 0.000 0.443 104 L N 1.584 122.876 121.223 0.115 0.000 2.768 104 L HA -0.154 4.186 4.340 0.000 0.000 0.566 104 L C -1.662 175.300 176.870 0.153 0.000 1.001 104 L CA 1.447 56.360 54.840 0.121 0.000 1.287 104 L CB -1.638 40.500 42.059 0.132 0.000 1.674 104 L HN 0.680 nan 8.230 nan 0.000 0.827 105 T N 2.391 117.028 114.554 0.138 0.000 2.965 105 T HA 0.401 4.751 4.350 0.000 0.000 0.306 105 T C -0.081 174.719 174.700 0.166 0.000 0.991 105 T CA -0.163 62.046 62.100 0.181 0.000 1.001 105 T CB 1.653 70.646 68.868 0.208 0.000 0.984 105 T HN 1.011 nan 8.240 nan 0.000 0.446 106 V N 6.241 126.259 119.914 0.173 0.000 2.420 106 V HA 0.176 4.296 4.120 0.000 0.000 0.274 106 V C 0.451 176.624 176.094 0.131 0.000 1.003 106 V CA -0.522 61.856 62.300 0.130 0.000 1.092 106 V CB -0.422 31.476 31.823 0.124 0.000 1.002 106 V HN 0.865 nan 8.190 nan 0.000 0.473 107 L N 8.355 129.616 121.223 0.064 0.000 2.462 107 L HA 0.660 5.001 4.340 0.000 0.000 0.272 107 L C 0.618 177.449 176.870 -0.066 0.000 1.166 107 L CA 1.647 56.483 54.840 -0.006 0.000 0.880 107 L CB 0.148 42.200 42.059 -0.012 0.000 1.142 107 L HN 0.927 nan 8.230 nan 0.000 0.473 108 G N 3.944 112.629 108.800 -0.192 0.000 2.392 108 G HA2 0.163 4.123 3.960 0.000 0.000 0.260 108 G HA3 0.163 4.123 3.960 0.000 0.000 0.260 108 G C -1.296 173.403 174.900 -0.335 0.000 1.226 108 G CA -0.560 44.430 45.100 -0.185 0.000 0.913 108 G HN 0.560 nan 8.290 nan 0.000 0.483 109 Q N -0.330 119.356 119.800 -0.190 0.000 3.204 109 Q HA -0.125 4.215 4.340 0.000 0.000 0.103 109 Q C -0.653 175.211 176.000 -0.227 0.000 1.717 109 Q CA 1.184 56.894 55.803 -0.155 0.000 0.247 109 Q CB -0.159 28.548 28.738 -0.051 0.000 0.707 109 Q HN 0.802 nan 8.270 nan 0.000 0.360 110 K N -2.064 118.325 120.400 -0.019 0.000 6.357 110 K HA -0.107 4.213 4.320 0.000 0.000 0.664 110 K C -0.984 175.651 176.600 0.059 0.000 1.803 110 K CA 1.358 57.654 56.287 0.015 0.000 1.595 110 K CB -1.434 31.079 32.500 0.022 0.000 1.816 110 K HN 0.815 nan 8.250 nan 0.000 0.323 111 A N 2.079 124.910 122.820 0.018 0.000 2.664 111 A HA 0.629 4.949 4.320 0.000 0.000 0.338 111 A C 0.238 177.764 177.584 -0.098 0.000 1.280 111 A CA 0.056 52.105 52.037 0.021 0.000 0.809 111 A CB 0.811 19.810 19.000 -0.001 0.000 1.114 111 A HN 0.734 nan 8.150 nan 0.000 0.479 112 A N 4.207 127.031 122.820 0.007 0.000 2.650 112 A HA 0.623 4.944 4.320 0.000 0.000 0.320 112 A C -2.341 175.269 177.584 0.044 0.000 1.466 112 A CA -1.455 50.579 52.037 -0.006 0.000 1.099 112 A CB -0.280 18.729 19.000 0.015 0.000 1.136 112 A HN 0.490 nan 8.150 nan 0.000 0.532 113 P HA 0.073 nan 4.420 nan 0.000 0.263 113 P C -0.264 177.048 177.300 0.020 0.000 1.601 113 P CA 0.155 63.282 63.100 0.044 0.000 1.161 113 P CB 0.239 31.880 31.700 -0.100 0.000 1.730 114 S N 2.726 118.461 115.700 0.057 0.000 4.117 114 S HA 0.058 4.528 4.470 0.000 0.000 0.191 114 S C 0.938 175.562 174.600 0.039 0.000 1.308 114 S CA -0.358 57.866 58.200 0.040 0.000 0.906 114 S CB -0.863 62.369 63.200 0.053 0.000 1.565 114 S HN 0.373 nan 8.310 nan 0.000 0.439 115 V N 3.183 123.102 119.914 0.009 0.000 3.061 115 V HA 0.168 4.288 4.120 0.000 0.000 0.306 115 V C 0.303 176.408 176.094 0.018 0.000 1.118 115 V CA 0.930 63.231 62.300 0.001 0.000 1.231 115 V CB 1.107 32.902 31.823 -0.047 0.000 0.956 115 V HN 0.679 nan 8.190 nan 0.000 0.499 116 T N 7.138 121.719 114.554 0.046 0.000 3.041 116 T HA 0.408 4.758 4.350 0.000 0.000 0.321 116 T C -1.313 173.463 174.700 0.126 0.000 1.184 116 T CA -0.457 61.692 62.100 0.082 0.000 1.050 116 T CB 1.363 70.347 68.868 0.193 0.000 1.159 116 T HN 0.583 nan 8.240 nan 0.000 0.469 117 L N 2.999 124.252 121.223 0.050 0.000 2.346 117 L HA 0.767 5.107 4.340 0.000 0.000 0.274 117 L C -1.707 175.206 176.870 0.071 0.000 1.007 117 L CA -0.926 53.969 54.840 0.093 0.000 0.818 117 L CB 1.380 43.425 42.059 -0.023 0.000 1.284 117 L HN 0.673 nan 8.230 nan 0.000 0.424 118 F N 3.947 123.917 119.950 0.033 0.000 2.518 118 F HA 0.532 5.059 4.527 0.000 0.000 0.323 118 F C -2.080 173.738 175.800 0.030 0.000 1.129 118 F CA -1.994 56.025 58.000 0.032 0.000 0.920 118 F CB 1.864 40.872 39.000 0.013 0.000 1.160 118 F HN 0.323 nan 8.300 nan 0.000 0.440 119 P HA 0.212 nan 4.420 nan 0.000 0.279 119 P C -2.314 174.870 177.300 -0.192 0.000 1.239 119 P CA -1.031 62.078 63.100 0.014 0.000 0.789 119 P CB 0.162 31.980 31.700 0.197 0.000 0.933 120 P HA -0.064 nan 4.420 nan 0.000 0.272 120 P C -0.372 176.731 177.300 -0.328 0.000 1.225 120 P CA 0.390 63.245 63.100 -0.408 0.000 0.800 120 P CB 0.398 31.762 31.700 -0.560 0.000 0.894 121 S N -0.517 115.073 115.700 -0.183 0.000 2.713 121 S HA 0.196 4.666 4.470 0.000 0.000 0.283 121 S C 1.639 176.184 174.600 -0.091 0.000 1.161 121 S CA -0.086 58.056 58.200 -0.098 0.000 0.999 121 S CB 0.912 64.087 63.200 -0.042 0.000 1.039 121 S HN 0.627 nan 8.310 nan 0.000 0.548 122 S N 0.766 116.449 115.700 -0.028 0.000 2.406 122 S HA -0.064 4.406 4.470 0.000 0.000 0.228 122 S C 1.207 175.809 174.600 0.002 0.000 1.020 122 S CA 0.743 58.947 58.200 0.006 0.000 0.965 122 S CB -0.478 62.743 63.200 0.034 0.000 0.798 122 S HN 0.716 nan 8.310 nan 0.000 0.488 123 E N 1.308 121.505 120.200 -0.005 0.000 2.204 123 E HA -0.086 4.264 4.350 0.000 0.000 0.194 123 E C 2.140 178.732 176.600 -0.014 0.000 0.989 123 E CA 1.115 57.512 56.400 -0.005 0.000 0.824 123 E CB -0.060 29.637 29.700 -0.006 0.000 0.756 123 E HN 0.704 nan 8.360 nan 0.000 0.477 124 E N 0.638 120.820 120.200 -0.031 0.000 2.028 124 E HA -0.118 4.232 4.350 0.000 0.000 0.190 124 E C 2.227 178.810 176.600 -0.028 0.000 0.984 124 E CA 0.602 56.978 56.400 -0.040 0.000 0.800 124 E CB -0.045 29.613 29.700 -0.069 0.000 0.758 124 E HN 0.221 nan 8.360 nan 0.000 0.448 125 L N 1.070 122.276 121.223 -0.028 0.000 2.079 125 L HA -0.211 4.129 4.340 0.000 0.000 0.210 125 L C 1.867 178.752 176.870 0.026 0.000 1.081 125 L CA 1.091 55.939 54.840 0.013 0.000 0.752 125 L CB -0.273 41.817 42.059 0.051 0.000 0.896 125 L HN 0.113 nan 8.230 nan 0.000 0.433 126 Q N -0.315 119.496 119.800 0.019 0.000 2.283 126 Q HA 0.159 4.499 4.340 0.000 0.000 0.223 126 Q C 0.462 176.468 176.000 0.010 0.000 0.918 126 Q CA 0.337 56.152 55.803 0.020 0.000 0.952 126 Q CB 0.204 28.953 28.738 0.018 0.000 1.030 126 Q HN 0.452 nan 8.270 nan 0.000 0.452 127 A N 0.874 123.698 122.820 0.007 0.000 2.716 127 A HA 0.088 4.408 4.320 0.000 0.000 0.197 127 A C -0.529 177.055 177.584 0.000 0.000 1.118 127 A CA -0.773 51.265 52.037 0.001 0.000 1.293 127 A CB 0.091 19.086 19.000 -0.007 0.000 1.198 127 A HN 0.365 nan 8.150 nan 0.000 0.506 128 N N 0.319 119.025 118.700 0.010 0.000 2.629 128 N HA -0.173 4.567 4.740 0.000 0.000 0.278 128 N C -0.557 174.953 175.510 0.001 0.000 1.102 128 N CA 1.763 54.820 53.050 0.013 0.000 0.759 128 N CB -0.467 38.027 38.487 0.011 0.000 0.911 128 N HN 0.615 nan 8.380 nan 0.000 0.553 129 K N 0.303 120.700 120.400 -0.006 0.000 2.670 129 K HA 0.483 4.803 4.320 0.000 0.000 0.274 129 K C -1.285 175.287 176.600 -0.046 0.000 1.068 129 K CA -0.220 56.052 56.287 -0.025 0.000 0.967 129 K CB 0.901 33.381 32.500 -0.034 0.000 1.297 129 K HN 0.298 nan 8.250 nan 0.000 0.477 130 A N 3.188 125.984 122.820 -0.040 0.000 2.880 130 A HA 0.376 4.696 4.320 0.000 0.000 0.328 130 A C -0.515 177.018 177.584 -0.086 0.000 1.440 130 A CA -0.334 51.656 52.037 -0.077 0.000 1.068 130 A CB -0.101 18.901 19.000 0.002 0.000 1.163 130 A HN 0.499 nan 8.150 nan 0.000 0.510 131 T N 3.414 117.916 114.554 -0.087 0.000 2.811 131 T HA 0.426 4.776 4.350 0.000 0.000 0.309 131 T C -0.023 174.672 174.700 -0.008 0.000 1.005 131 T CA 0.069 62.148 62.100 -0.036 0.000 0.955 131 T CB 0.032 68.897 68.868 -0.006 0.000 0.970 131 T HN 0.438 nan 8.240 nan 0.000 0.496 132 L N 3.515 124.748 121.223 0.017 0.000 2.312 132 L HA 0.543 4.883 4.340 0.000 0.000 0.281 132 L C -0.226 176.740 176.870 0.159 0.000 1.070 132 L CA -0.906 54.008 54.840 0.123 0.000 0.805 132 L CB 1.311 43.524 42.059 0.255 0.000 1.174 132 L HN 0.312 nan 8.230 nan 0.000 0.434 133 V N 2.657 122.664 119.914 0.155 0.000 2.350 133 V HA 0.143 4.263 4.120 0.000 0.000 0.285 133 V C -0.253 175.897 176.094 0.093 0.000 1.014 133 V CA -0.570 61.705 62.300 -0.042 0.000 0.831 133 V CB 1.530 33.273 31.823 -0.134 0.000 1.000 133 V HN 0.861 nan 8.190 nan 0.000 0.433 134 c N 7.740 126.402 118.600 0.103 0.000 2.168 134 c HA 0.504 5.075 4.570 0.000 0.000 0.333 134 c C 0.299 174.404 174.090 0.025 0.000 1.106 134 c CA -0.625 55.780 56.329 0.127 0.000 1.574 134 c CB -1.438 41.202 42.510 0.216 0.000 2.055 134 c HN 0.807 nan 8.230 nan 0.000 0.473 135 L N 7.257 128.507 121.223 0.046 0.000 2.334 135 L HA 0.371 4.711 4.340 0.000 0.000 0.286 135 L C 0.341 177.254 176.870 0.072 0.000 1.108 135 L CA 0.110 54.968 54.840 0.031 0.000 0.875 135 L CB 0.332 42.407 42.059 0.026 0.000 1.246 135 L HN 0.652 nan 8.230 nan 0.000 0.439 136 I N 2.198 122.813 120.570 0.075 0.000 2.304 136 I HA 0.129 4.299 4.170 0.000 0.000 0.291 136 I C 1.022 177.253 176.117 0.190 0.000 1.018 136 I CA 0.231 61.584 61.300 0.087 0.000 1.260 136 I CB 1.513 39.514 38.000 0.003 0.000 1.390 136 I HN 0.635 nan 8.210 nan 0.000 0.475 137 S N 5.599 121.410 115.700 0.185 0.000 2.081 137 S HA -0.052 4.418 4.470 0.000 0.000 0.167 137 S C 0.342 175.152 174.600 0.349 0.000 1.409 137 S CA 0.444 58.771 58.200 0.211 0.000 2.079 137 S CB 0.010 63.296 63.200 0.144 0.000 0.384 137 S HN 0.846 nan 8.310 nan 0.000 0.360 138 D N 0.067 120.632 120.400 0.275 0.000 2.354 138 D HA 0.376 5.016 4.640 0.000 0.000 0.247 138 D C -0.683 175.920 176.300 0.504 0.000 1.138 138 D CA -0.186 53.965 54.000 0.252 0.000 0.958 138 D CB 0.814 41.692 40.800 0.130 0.000 1.144 138 D HN 0.582 nan 8.370 nan 0.000 0.458 139 F N -2.556 117.497 119.950 0.171 0.000 2.701 139 F HA 0.322 4.849 4.527 0.000 0.000 0.310 139 F C -2.296 173.727 175.800 0.370 0.000 0.975 139 F CA -1.436 56.695 58.000 0.220 0.000 1.118 139 F CB -0.084 39.069 39.000 0.255 0.000 1.399 139 F HN 0.290 nan 8.300 nan 0.000 0.662 140 F N 6.493 126.586 119.950 0.238 0.000 2.449 140 F HA 0.658 5.185 4.527 0.000 0.000 0.342 140 F C -2.230 173.704 175.800 0.223 0.000 1.127 140 F CA -2.460 55.630 58.000 0.151 0.000 0.975 140 F CB 2.142 41.215 39.000 0.121 0.000 1.146 140 F HN 0.342 nan 8.300 nan 0.000 0.444 141 P HA 0.147 nan 4.420 nan 0.000 0.274 141 P C -0.486 176.834 177.300 0.034 0.000 1.246 141 P CA -0.278 63.040 63.100 0.363 0.000 0.795 141 P CB 1.069 32.863 31.700 0.156 0.000 1.006 142 G N -0.011 108.456 108.800 -0.555 0.000 2.770 142 G HA2 0.496 4.456 3.960 0.000 0.000 0.307 142 G HA3 0.496 4.456 3.960 0.000 0.000 0.307 142 G C -0.364 174.559 174.900 0.038 0.000 0.863 142 G CA -0.147 44.720 45.100 -0.388 0.000 1.595 142 G HN 0.703 nan 8.290 nan 0.000 0.496 143 A N 1.313 124.324 122.820 0.319 0.000 2.521 143 A HA 0.621 4.941 4.320 0.000 0.000 0.298 143 A C -0.719 176.845 177.584 -0.034 0.000 1.044 143 A CA -0.085 52.018 52.037 0.110 0.000 0.911 143 A CB 0.706 19.694 19.000 -0.020 0.000 1.376 143 A HN 1.952 nan 8.150 nan 0.000 0.392 144 V N -0.995 118.905 119.914 -0.024 0.000 3.087 144 V HA 0.884 5.004 4.120 0.000 0.000 0.306 144 V C -0.349 175.725 176.094 -0.032 0.000 1.187 144 V CA -0.565 61.674 62.300 -0.103 0.000 0.999 144 V CB 1.751 33.447 31.823 -0.212 0.000 1.049 144 V HN 0.888 nan 8.190 nan 0.000 0.431 145 T N 2.293 116.833 114.554 -0.024 0.000 3.383 145 T HA 0.387 4.737 4.350 0.000 0.000 0.324 145 T C 0.117 174.833 174.700 0.028 0.000 1.822 145 T CA -0.136 61.971 62.100 0.012 0.000 1.424 145 T CB -0.029 68.846 68.868 0.011 0.000 1.093 145 T HN 0.727 nan 8.240 nan 0.000 0.748 146 V N 2.307 122.248 119.914 0.045 0.000 2.843 146 V HA 0.286 4.406 4.120 0.000 0.000 0.305 146 V C 0.687 176.867 176.094 0.143 0.000 1.120 146 V CA -0.002 62.347 62.300 0.081 0.000 1.254 146 V CB -0.028 31.897 31.823 0.169 0.000 0.901 146 V HN 0.816 nan 8.190 nan 0.000 0.503 147 A N 5.171 128.046 122.820 0.091 0.000 2.356 147 A HA 0.749 5.069 4.320 0.000 0.000 0.310 147 A C -1.487 176.139 177.584 0.070 0.000 1.075 147 A CA -0.573 51.539 52.037 0.125 0.000 0.746 147 A CB 0.934 19.961 19.000 0.044 0.000 1.221 147 A HN 0.768 nan 8.150 nan 0.000 0.443 148 W N 2.199 123.510 121.300 0.018 0.000 2.532 148 W HA 0.643 5.303 4.660 0.000 0.000 0.321 148 W C 0.032 176.580 176.519 0.050 0.000 1.037 148 W CA -0.162 57.203 57.345 0.034 0.000 1.220 148 W CB 1.933 31.402 29.460 0.015 0.000 1.361 148 W HN 0.723 nan 8.180 nan 0.000 0.468 149 K N 1.416 121.957 120.400 0.236 0.000 2.551 149 K HA 0.911 5.231 4.320 0.000 0.000 0.269 149 K C -1.303 175.424 176.600 0.211 0.000 0.949 149 K CA -1.243 55.152 56.287 0.180 0.000 0.849 149 K CB 1.844 34.395 32.500 0.086 0.000 1.411 149 K HN 0.337 nan 8.250 nan 0.000 0.432 150 A N 2.398 125.305 122.820 0.146 0.000 2.253 150 A HA 0.406 4.726 4.320 0.000 0.000 0.316 150 A C 0.137 177.651 177.584 -0.118 0.000 1.327 150 A CA -0.095 51.955 52.037 0.021 0.000 0.917 150 A CB -0.200 18.780 19.000 -0.034 0.000 1.162 150 A HN 0.951 nan 8.150 nan 0.000 0.535 151 D N 1.878 122.189 120.400 -0.148 0.000 4.173 151 D HA -0.274 4.366 4.640 0.000 0.000 0.206 151 D C 1.155 177.418 176.300 -0.063 0.000 1.143 151 D CA 2.733 56.664 54.000 -0.115 0.000 2.351 151 D CB -1.247 39.484 40.800 -0.114 0.000 1.180 151 D HN 0.998 nan 8.370 nan 0.000 0.409 152 G N 0.526 109.298 108.800 -0.047 0.000 2.472 152 G HA2 0.485 4.445 3.960 0.000 0.000 0.212 152 G HA3 0.485 4.445 3.960 0.000 0.000 0.212 152 G C 0.018 174.912 174.900 -0.010 0.000 1.484 152 G CA 0.832 45.917 45.100 -0.025 0.000 0.542 152 G HN 0.721 nan 8.290 nan 0.000 1.118 153 A N 2.548 125.361 122.820 -0.011 0.000 2.366 153 A HA 0.686 5.006 4.320 0.000 0.000 0.272 153 A C -2.243 175.354 177.584 0.021 0.000 1.135 153 A CA -1.151 50.888 52.037 0.004 0.000 0.804 153 A CB 0.280 19.281 19.000 0.001 0.000 1.064 153 A HN 0.196 nan 8.150 nan 0.000 0.499 154 P HA 0.268 nan 4.420 nan 0.000 0.275 154 P C -0.019 177.321 177.300 0.068 0.000 1.227 154 P CA -0.018 63.123 63.100 0.068 0.000 0.781 154 P CB 1.094 32.834 31.700 0.066 0.000 0.906 155 V N 1.014 120.985 119.914 0.094 0.000 2.686 155 V HA 0.254 4.374 4.120 0.000 0.000 0.295 155 V C 1.532 177.662 176.094 0.061 0.000 1.057 155 V CA -0.473 61.872 62.300 0.076 0.000 1.012 155 V CB 0.519 32.397 31.823 0.091 0.000 1.006 155 V HN 0.445 nan 8.190 nan 0.000 0.477 156 K N 2.559 122.984 120.400 0.041 0.000 1.994 156 K HA 0.066 4.386 4.320 0.000 0.000 0.229 156 K C 0.997 177.606 176.600 0.016 0.000 1.007 156 K CA 2.027 58.331 56.287 0.028 0.000 1.072 156 K CB -0.395 32.118 32.500 0.020 0.000 0.735 156 K HN 0.985 nan 8.250 nan 0.000 0.461 157 A N -1.884 120.935 122.820 -0.001 0.000 3.540 157 A HA 0.588 4.909 4.320 0.000 0.000 0.180 157 A C 0.865 178.416 177.584 -0.054 0.000 1.231 157 A CA 0.191 52.210 52.037 -0.029 0.000 0.873 157 A CB 0.769 19.753 19.000 -0.028 0.000 1.548 157 A HN 0.568 nan 8.150 nan 0.000 0.570 158 G N -2.490 106.262 108.800 -0.079 0.000 2.232 158 G HA2 -0.015 3.945 3.960 0.000 0.000 0.226 158 G HA3 -0.015 3.945 3.960 0.000 0.000 0.226 158 G C 0.318 175.111 174.900 -0.178 0.000 0.996 158 G CA 0.509 45.548 45.100 -0.101 0.000 0.626 158 G HN 1.957 nan 8.290 nan 0.000 0.509 159 V N 1.040 120.809 119.914 -0.241 0.000 2.435 159 V HA 0.795 4.915 4.120 0.000 0.000 0.290 159 V C -0.603 175.329 176.094 -0.269 0.000 1.030 159 V CA -0.476 61.575 62.300 -0.416 0.000 0.881 159 V CB 1.732 33.094 31.823 -0.769 0.000 0.983 159 V HN 0.345 nan 8.190 nan 0.000 0.445 160 E N 3.715 123.794 120.200 -0.203 0.000 2.176 160 E HA 0.641 4.991 4.350 0.000 0.000 0.267 160 E C -0.821 175.777 176.600 -0.004 0.000 0.893 160 E CA -0.189 56.162 56.400 -0.082 0.000 0.761 160 E CB 1.985 31.652 29.700 -0.055 0.000 1.133 160 E HN 0.798 nan 8.360 nan 0.000 0.409 161 T N 3.037 117.602 114.554 0.017 0.000 2.841 161 T HA 0.451 4.801 4.350 0.000 0.000 0.283 161 T C 0.215 174.967 174.700 0.087 0.000 1.000 161 T CA -0.608 61.538 62.100 0.077 0.000 0.977 161 T CB 1.345 70.261 68.868 0.080 0.000 0.979 161 T HN 0.633 nan 8.240 nan 0.000 0.446 162 T N 0.324 114.950 114.554 0.120 0.000 3.225 162 T HA 0.553 4.903 4.350 0.000 0.000 0.347 162 T C 0.064 174.828 174.700 0.106 0.000 1.254 162 T CA -0.519 61.644 62.100 0.104 0.000 0.950 162 T CB 0.258 69.197 68.868 0.119 0.000 1.873 162 T HN 0.574 nan 8.240 nan 0.000 0.563 163 K N 0.168 120.632 120.400 0.107 0.000 2.352 163 K HA 0.629 4.949 4.320 0.000 0.000 0.240 163 K C -3.321 173.368 176.600 0.148 0.000 1.017 163 K CA -2.477 53.880 56.287 0.118 0.000 0.851 163 K CB 0.356 32.908 32.500 0.086 0.000 1.261 163 K HN 0.285 nan 8.250 nan 0.000 0.451 164 P HA 0.148 nan 4.420 nan 0.000 0.272 164 P C -0.950 176.413 177.300 0.106 0.000 1.248 164 P CA -0.166 63.045 63.100 0.186 0.000 0.799 164 P CB 0.359 32.193 31.700 0.223 0.000 0.997 165 S N -0.673 115.033 115.700 0.010 0.000 2.550 165 S HA 0.142 4.612 4.470 0.000 0.000 0.274 165 S C -0.914 173.525 174.600 -0.269 0.000 1.110 165 S CA -0.879 57.256 58.200 -0.108 0.000 1.013 165 S CB 0.534 63.710 63.200 -0.040 0.000 1.152 165 S HN 0.391 nan 8.310 nan 0.000 0.450 166 K N 3.265 123.363 120.400 -0.503 0.000 2.430 166 K HA 0.056 4.376 4.320 0.000 0.000 0.280 166 K C 0.411 176.838 176.600 -0.288 0.000 1.063 166 K CA 0.481 56.424 56.287 -0.573 0.000 1.071 166 K CB 0.361 32.466 32.500 -0.658 0.000 0.899 166 K HN 0.591 nan 8.250 nan 0.000 0.473 167 Q N 1.632 121.302 119.800 -0.217 0.000 2.226 167 Q HA 0.085 4.425 4.340 0.000 0.000 0.171 167 Q C 1.184 177.126 176.000 -0.096 0.000 1.077 167 Q CA -0.470 55.263 55.803 -0.116 0.000 1.135 167 Q CB 0.438 29.136 28.738 -0.066 0.000 1.413 167 Q HN 0.636 nan 8.270 nan 0.000 0.589 168 S N 0.223 115.891 115.700 -0.053 0.000 2.414 168 S HA -0.054 4.416 4.470 0.000 0.000 0.227 168 S C 1.150 175.734 174.600 -0.025 0.000 1.022 168 S CA 0.797 58.976 58.200 -0.035 0.000 0.958 168 S CB -0.237 62.953 63.200 -0.017 0.000 0.797 168 S HN 0.437 nan 8.310 nan 0.000 0.493 169 N N 1.961 120.649 118.700 -0.019 0.000 2.521 169 N HA 0.057 4.797 4.740 0.000 0.000 0.188 169 N C -0.684 174.822 175.510 -0.007 0.000 1.146 169 N CA -0.073 52.978 53.050 0.002 0.000 0.893 169 N CB -0.066 38.433 38.487 0.020 0.000 0.975 169 N HN 0.218 nan 8.380 nan 0.000 0.451 170 N N 1.201 119.866 118.700 -0.058 0.000 2.738 170 N HA -0.129 4.611 4.740 0.000 0.000 0.249 170 N C -1.281 174.145 175.510 -0.141 0.000 1.047 170 N CA 1.121 54.107 53.050 -0.106 0.000 0.707 170 N CB -0.682 37.785 38.487 -0.033 0.000 0.937 170 N HN 0.296 nan 8.380 nan 0.000 0.545 171 K N 0.948 121.247 120.400 -0.167 0.000 2.507 171 K HA 0.297 4.617 4.320 0.000 0.000 0.251 171 K C -0.174 176.276 176.600 -0.250 0.000 0.943 171 K CA -0.591 55.609 56.287 -0.145 0.000 0.794 171 K CB 0.947 33.443 32.500 -0.007 0.000 1.188 171 K HN -0.003 nan 8.250 nan 0.000 0.428 172 Y N 0.764 120.756 120.300 -0.513 0.000 2.702 172 Y HA 0.253 4.803 4.550 0.000 0.000 0.336 172 Y C 0.981 176.443 175.900 -0.731 0.000 1.235 172 Y CA 0.223 57.982 58.100 -0.567 0.000 1.492 172 Y CB 0.441 38.523 38.460 -0.630 0.000 1.308 172 Y HN 0.618 nan 8.280 nan 0.000 0.589 173 A N 0.933 123.629 122.820 -0.206 0.000 2.566 173 A HA 0.997 5.318 4.320 0.000 0.000 0.292 173 A C -1.036 176.696 177.584 0.246 0.000 1.112 173 A CA -0.054 52.036 52.037 0.090 0.000 0.707 173 A CB 1.566 20.623 19.000 0.094 0.000 1.302 173 A HN 1.051 nan 8.150 nan 0.000 0.409 174 A N -0.350 122.693 122.820 0.372 0.000 2.593 174 A HA 1.014 5.334 4.320 0.000 0.000 0.304 174 A C -0.409 177.285 177.584 0.184 0.000 1.233 174 A CA 0.161 52.356 52.037 0.264 0.000 0.661 174 A CB 0.604 19.792 19.000 0.314 0.000 1.338 174 A HN 2.646 nan 8.150 nan 0.000 0.495 175 S N -1.267 114.519 115.700 0.144 0.000 2.586 175 S HA 0.694 5.164 4.470 0.000 0.000 0.277 175 S C -0.870 173.752 174.600 0.038 0.000 1.131 175 S CA 0.156 58.386 58.200 0.050 0.000 0.848 175 S CB 0.857 64.063 63.200 0.011 0.000 1.091 175 S HN 2.054 nan 8.310 nan 0.000 0.453 176 S N 0.371 116.011 115.700 -0.100 0.000 2.569 176 S HA 0.865 5.335 4.470 0.000 0.000 0.280 176 S C -2.154 172.217 174.600 -0.382 0.000 1.111 176 S CA -0.541 57.633 58.200 -0.044 0.000 0.887 176 S CB 0.943 64.254 63.200 0.185 0.000 1.095 176 S HN 0.667 nan 8.310 nan 0.000 0.476 177 Y N 1.696 121.871 120.300 -0.207 0.000 2.442 177 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 177 Y C -0.615 174.943 175.900 -0.569 0.000 0.976 177 Y CA -0.945 56.987 58.100 -0.281 0.000 1.040 177 Y CB 1.597 39.962 38.460 -0.159 0.000 1.228 177 Y HN 0.569 nan 8.280 nan 0.000 0.451 178 L N 1.553 122.467 121.223 -0.515 0.000 2.322 178 L HA 0.670 5.010 4.340 0.000 0.000 0.281 178 L C 0.137 176.861 176.870 -0.243 0.000 1.014 178 L CA 0.289 54.791 54.840 -0.563 0.000 0.815 178 L CB 1.654 43.259 42.059 -0.757 0.000 1.247 178 L HN 0.726 nan 8.230 nan 0.000 0.421 179 S N 3.972 119.558 115.700 -0.190 0.000 2.574 179 S HA 0.541 5.011 4.470 0.000 0.000 0.160 179 S C -0.473 174.081 174.600 -0.078 0.000 1.125 179 S CA -0.074 58.062 58.200 -0.108 0.000 1.836 179 S CB -0.314 62.834 63.200 -0.087 0.000 0.514 179 S HN 0.616 nan 8.310 nan 0.000 0.411 180 L N 1.810 123.008 121.223 -0.043 0.000 2.149 180 L HA -0.125 4.215 4.340 0.000 0.000 0.464 180 L C 0.275 177.166 176.870 0.036 0.000 1.003 180 L CA -0.414 54.430 54.840 0.007 0.000 1.247 180 L CB -1.923 40.144 42.059 0.014 0.000 1.117 180 L HN 0.783 nan 8.230 nan 0.000 0.567 181 T N 1.080 115.665 114.554 0.052 0.000 2.902 181 T HA 0.031 4.381 4.350 0.000 0.000 0.317 181 T C -0.756 174.003 174.700 0.099 0.000 1.064 181 T CA -0.322 61.815 62.100 0.061 0.000 1.130 181 T CB 0.480 69.385 68.868 0.062 0.000 1.073 181 T HN 0.660 nan 8.240 nan 0.000 0.524 182 P HA -0.072 nan 4.420 nan 0.000 0.225 182 P C 0.512 177.921 177.300 0.182 0.000 1.148 182 P CA 0.925 64.108 63.100 0.139 0.000 0.779 182 P CB 0.028 31.784 31.700 0.094 0.000 0.780 183 E N -0.221 120.059 120.200 0.132 0.000 2.301 183 E HA 0.037 4.387 4.350 0.000 0.000 0.195 183 E C 1.182 177.855 176.600 0.121 0.000 1.171 183 E CA 0.089 56.555 56.400 0.109 0.000 1.142 183 E CB -0.086 29.656 29.700 0.069 0.000 1.218 183 E HN 0.445 nan 8.360 nan 0.000 0.448 184 Q N -1.731 118.192 119.800 0.206 0.000 2.237 184 Q HA 0.008 4.348 4.340 0.000 0.000 0.254 184 Q C 1.132 177.383 176.000 0.418 0.000 0.771 184 Q CA -0.288 55.681 55.803 0.278 0.000 0.958 184 Q CB 0.074 29.014 28.738 0.337 0.000 1.202 184 Q HN 0.357 nan 8.270 nan 0.000 0.492 185 W N 2.618 124.059 121.300 0.235 0.000 2.388 185 W HA -0.011 4.649 4.660 0.000 0.000 0.294 185 W C 1.310 177.939 176.519 0.184 0.000 1.212 185 W CA 1.451 58.970 57.345 0.290 0.000 1.271 185 W CB 0.399 29.975 29.460 0.194 0.000 1.126 185 W HN -0.129 nan 8.180 nan 0.000 0.535 186 K N -0.860 119.597 120.400 0.096 0.000 2.323 186 K HA 0.021 4.341 4.320 0.000 0.000 0.197 186 K C 2.283 178.826 176.600 -0.094 0.000 1.043 186 K CA 0.835 57.055 56.287 -0.111 0.000 0.997 186 K CB 0.054 32.548 32.500 -0.009 0.000 0.807 186 K HN -0.039 nan 8.250 nan 0.000 0.497 187 S N 0.156 115.831 115.700 -0.043 0.000 2.345 187 S HA -0.053 4.417 4.470 0.000 0.000 0.219 187 S C 0.875 175.323 174.600 -0.252 0.000 1.031 187 S CA 0.789 58.895 58.200 -0.156 0.000 0.984 187 S CB 0.021 63.107 63.200 -0.191 0.000 0.874 187 S HN 0.225 nan 8.310 nan 0.000 0.451 188 H N 0.412 119.463 119.070 -0.030 0.000 2.523 188 H HA 0.528 5.084 4.556 0.000 0.000 0.345 188 H C 0.022 175.202 175.328 -0.247 0.000 1.261 188 H CA -0.431 55.541 56.048 -0.125 0.000 1.343 188 H CB 0.723 30.405 29.762 -0.132 0.000 1.650 188 H HN 0.169 nan 8.280 nan 0.000 0.591 189 R N 0.577 120.993 120.500 -0.140 0.000 2.621 189 R HA 0.227 4.567 4.340 0.000 0.000 0.292 189 R C -1.020 175.100 176.300 -0.300 0.000 0.969 189 R CA -0.365 55.602 56.100 -0.223 0.000 0.887 189 R CB 1.022 31.235 30.300 -0.145 0.000 1.180 189 R HN 0.902 nan 8.270 nan 0.000 0.450 190 S N 2.028 117.566 115.700 -0.271 0.000 3.098 190 S HA -0.220 4.250 4.470 0.000 0.000 0.854 190 S C -1.333 173.091 174.600 -0.293 0.000 1.004 190 S CA 0.444 58.528 58.200 -0.193 0.000 1.292 190 S CB -0.715 62.408 63.200 -0.129 0.000 0.932 190 S HN 0.555 nan 8.310 nan 0.000 0.283 191 Y N 1.618 121.945 120.300 0.045 0.000 2.350 191 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 191 Y C 0.559 176.418 175.900 -0.070 0.000 0.961 191 Y CA -0.558 57.568 58.100 0.043 0.000 1.100 191 Y CB 2.019 40.576 38.460 0.162 0.000 1.179 191 Y HN 0.734 nan 8.280 nan 0.000 0.454 192 S N 1.364 117.086 115.700 0.035 0.000 2.549 192 S HA 0.491 4.961 4.470 0.000 0.000 0.297 192 S C -0.804 173.546 174.600 -0.415 0.000 1.115 192 S CA -0.804 57.308 58.200 -0.147 0.000 1.059 192 S CB 1.636 64.775 63.200 -0.101 0.000 1.046 192 S HN 0.774 nan 8.310 nan 0.000 0.506 193 c N 4.187 122.478 118.600 -0.516 0.000 2.621 193 c HA 0.432 5.002 4.570 0.000 0.000 0.272 193 c C 0.100 173.951 174.090 -0.398 0.000 1.119 193 c CA -0.388 55.467 56.329 -0.790 0.000 1.593 193 c CB -1.407 40.575 42.510 -0.880 0.000 1.749 193 c HN 0.980 nan 8.230 nan 0.000 0.420 194 Q N 2.067 121.697 119.800 -0.283 0.000 2.394 194 Q HA 0.459 4.799 4.340 0.000 0.000 0.248 194 Q C -0.508 175.424 176.000 -0.113 0.000 0.992 194 Q CA 0.043 55.757 55.803 -0.148 0.000 0.888 194 Q CB 1.460 30.146 28.738 -0.088 0.000 1.257 194 Q HN 0.582 nan 8.270 nan 0.000 0.462 195 V N 1.996 121.860 119.914 -0.082 0.000 2.658 195 V HA 0.079 4.199 4.120 0.000 0.000 0.259 195 V C -0.669 175.401 176.094 -0.040 0.000 0.933 195 V CA -0.648 61.609 62.300 -0.073 0.000 0.871 195 V CB 1.476 33.231 31.823 -0.114 0.000 1.062 195 V HN 0.789 nan 8.190 nan 0.000 0.479 196 T N 3.576 118.117 114.554 -0.022 0.000 2.840 196 T HA 0.060 4.410 4.350 0.000 0.000 0.276 196 T C 0.368 175.078 174.700 0.016 0.000 0.912 196 T CA 0.376 62.478 62.100 0.002 0.000 1.116 196 T CB -0.516 68.352 68.868 -0.000 0.000 0.895 196 T HN 0.576 nan 8.240 nan 0.000 0.570 197 H N 4.445 123.485 119.070 -0.050 0.000 2.726 197 H HA 0.122 4.679 4.556 0.000 0.000 0.244 197 H C 0.171 175.503 175.328 0.006 0.000 1.669 197 H CA -0.296 55.734 56.048 -0.029 0.000 1.293 197 H CB -0.551 29.184 29.762 -0.045 0.000 1.640 197 H HN 0.800 nan 8.280 nan 0.000 0.553 198 E N 2.056 122.290 120.200 0.056 0.000 2.252 198 E HA -0.250 4.100 4.350 0.000 0.000 0.199 198 E C 0.946 177.594 176.600 0.081 0.000 1.352 198 E CA 0.528 56.968 56.400 0.068 0.000 0.682 198 E CB -1.287 28.474 29.700 0.103 0.000 1.142 198 E HN 1.084 nan 8.360 nan 0.000 0.367 199 G N -0.057 108.773 108.800 0.050 0.000 4.686 199 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 199 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 199 G C 0.260 175.180 174.900 0.033 0.000 1.589 199 G CA -0.156 44.966 45.100 0.037 0.000 1.172 199 G HN 0.592 nan 8.290 nan 0.000 0.660 200 S N 2.286 118.012 115.700 0.042 0.000 2.589 200 S HA 0.408 4.879 4.470 0.000 0.000 0.306 200 S C 0.530 175.141 174.600 0.019 0.000 1.221 200 S CA 0.939 59.153 58.200 0.022 0.000 1.159 200 S CB 0.731 63.937 63.200 0.010 0.000 0.990 200 S HN 0.660 nan 8.310 nan 0.000 0.514 201 T N 3.572 118.126 114.554 -0.001 0.000 3.389 201 T HA 0.149 4.499 4.350 0.000 0.000 0.238 201 T C 0.526 175.205 174.700 -0.035 0.000 1.178 201 T CA -0.394 61.696 62.100 -0.016 0.000 1.117 201 T CB -0.490 68.366 68.868 -0.020 0.000 1.177 201 T HN 0.378 nan 8.240 nan 0.000 0.653 202 V N 3.793 123.686 119.914 -0.036 0.000 2.584 202 V HA 0.066 4.187 4.120 0.000 0.000 0.303 202 V C 0.625 176.680 176.094 -0.065 0.000 1.035 202 V CA 0.355 62.627 62.300 -0.046 0.000 1.172 202 V CB -0.452 31.343 31.823 -0.046 0.000 0.896 202 V HN 0.757 nan 8.190 nan 0.000 0.486 203 E N 4.613 124.772 120.200 -0.068 0.000 2.433 203 E HA 0.754 5.104 4.350 0.000 0.000 0.278 203 E C -1.582 174.966 176.600 -0.087 0.000 0.976 203 E CA -1.367 54.976 56.400 -0.094 0.000 0.793 203 E CB 2.339 31.973 29.700 -0.110 0.000 1.311 203 E HN 0.316 nan 8.360 nan 0.000 0.460 204 K N 0.343 120.677 120.400 -0.110 0.000 2.444 204 K HA 0.646 4.966 4.320 0.000 0.000 0.252 204 K C -1.071 175.468 176.600 -0.102 0.000 0.993 204 K CA -0.807 55.425 56.287 -0.092 0.000 0.847 204 K CB 2.294 34.745 32.500 -0.082 0.000 1.340 204 K HN 0.713 nan 8.250 nan 0.000 0.446 205 T N 0.076 114.591 114.554 -0.066 0.000 2.903 205 T HA 0.522 4.872 4.350 0.000 0.000 0.299 205 T C -0.855 173.848 174.700 0.005 0.000 1.093 205 T CA -0.795 61.284 62.100 -0.036 0.000 1.002 205 T CB 1.880 70.727 68.868 -0.036 0.000 1.127 205 T HN 0.388 nan 8.240 nan 0.000 0.488 206 V N -0.604 119.355 119.914 0.074 0.000 2.604 206 V HA 0.988 5.108 4.120 0.000 0.000 0.305 206 V C -0.154 176.019 176.094 0.132 0.000 1.043 206 V CA -1.311 61.069 62.300 0.133 0.000 0.888 206 V CB 1.147 33.120 31.823 0.251 0.000 0.995 206 V HN 1.129 nan 8.190 nan 0.000 0.429 207 A N 5.432 128.301 122.820 0.082 0.000 2.331 207 A HA 0.749 5.069 4.320 0.000 0.000 0.283 207 A C -1.130 176.380 177.584 -0.122 0.000 1.142 207 A CA -1.674 50.350 52.037 -0.021 0.000 0.812 207 A CB 0.497 19.474 19.000 -0.039 0.000 1.074 207 A HN 0.855 nan 8.150 nan 0.000 0.497 208 P HA -0.078 nan 4.420 nan 0.000 0.250 208 P C 0.712 177.502 177.300 -0.850 0.000 1.239 208 P CA 1.633 64.213 63.100 -0.866 0.000 0.756 208 P CB 0.036 31.395 31.700 -0.569 0.000 1.013 209 T N -4.996 109.298 114.554 -0.434 0.000 3.536 209 T HA 0.492 4.842 4.350 0.000 0.000 0.242 209 T C 0.501 175.170 174.700 -0.052 0.000 0.980 209 T CA 0.835 62.789 62.100 -0.243 0.000 1.132 209 T CB 0.669 69.443 68.868 -0.157 0.000 1.185 209 T HN 0.249 nan 8.240 nan 0.000 0.374 210 E N 0.000 120.189 120.200 -0.019 0.000 2.725 210 E HA 0.000 4.350 4.350 0.000 0.000 0.291 210 E CA 0.000 nan 56.400 nan 0.000 0.976 210 E CB 0.000 nan 29.700 nan 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440