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 2j92_1_A DATA FIRST_RESID 7 DATA SEQUENCE DLQKMVMGNT KPVELILDGK TVAICCATGV FGTAYLVPRH LFAEQYDKIM DATA SEQUENCE LDGRAMTDSD YRVFEFEIKV KGQDMLSDAA LMVLHRGNKV RDITKHFRDT DATA SEQUENCE ARMKKGTPVV GVVNNADVGR LIFSGEALTY KDIVVSMDGD TMPGLFAYKA DATA SEQUENCE ATRAGYAGGA VLAKDGADTF IVGTHSAGGN GVGYCSCVSR SMLQKMKAHV DATA SEQUENCE E 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.226 176.300 -0.123 0.000 2.045 7 D CA 0.000 53.951 54.000 -0.081 0.000 0.868 7 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 8 L N 0.602 121.725 121.223 -0.166 0.000 2.046 8 L HA 0.025 4.360 4.340 -0.010 0.000 0.208 8 L C 2.436 179.178 176.870 -0.215 0.000 1.077 8 L CA 3.261 57.944 54.840 -0.261 0.000 0.747 8 L CB -0.408 41.472 42.059 -0.298 0.000 0.896 8 L HN 0.517 nan 8.230 nan 0.000 0.432 9 Q N -0.302 119.391 119.800 -0.179 0.000 2.096 9 Q HA -0.288 4.046 4.340 -0.010 0.000 0.204 9 Q C 2.256 178.175 176.000 -0.135 0.000 0.982 9 Q CA 2.783 58.486 55.803 -0.168 0.000 0.850 9 Q CB -0.085 28.558 28.738 -0.159 0.000 0.901 9 Q HN 0.599 nan 8.270 nan 0.000 0.422 10 K N 0.474 120.807 120.400 -0.112 0.000 2.057 10 K HA -0.110 4.204 4.320 -0.010 0.000 0.206 10 K C 1.811 178.365 176.600 -0.076 0.000 1.050 10 K CA 1.628 57.864 56.287 -0.084 0.000 0.935 10 K CB -0.822 31.638 32.500 -0.067 0.000 0.715 10 K HN 0.356 nan 8.250 nan 0.000 0.439 11 M N 0.277 119.823 119.600 -0.090 0.000 2.086 11 M HA -0.137 4.338 4.480 -0.010 0.000 0.261 11 M C 2.382 178.645 176.300 -0.061 0.000 1.067 11 M CA 1.517 56.775 55.300 -0.071 0.000 1.116 11 M CB -0.336 32.206 32.600 -0.097 0.000 1.348 11 M HN 0.181 nan 8.290 nan 0.000 0.407 12 V N 0.087 119.944 119.914 -0.094 0.000 2.343 12 V HA -0.280 3.834 4.120 -0.010 0.000 0.247 12 V C 2.377 178.436 176.094 -0.059 0.000 1.051 12 V CA 1.751 64.005 62.300 -0.076 0.000 1.036 12 V CB -0.598 31.150 31.823 -0.125 0.000 0.654 12 V HN 0.495 nan 8.190 nan 0.000 0.451 13 M N 1.524 121.079 119.600 -0.075 0.000 2.213 13 M HA -0.024 4.450 4.480 -0.010 0.000 0.263 13 M C 1.878 178.159 176.300 -0.032 0.000 1.062 13 M CA 1.975 57.237 55.300 -0.063 0.000 1.105 13 M CB -1.088 31.468 32.600 -0.074 0.000 1.385 13 M HN 0.261 nan 8.290 nan 0.000 0.417 14 G N -0.593 108.191 108.800 -0.027 0.000 2.443 14 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.219 14 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.219 14 G C 1.285 176.192 174.900 0.012 0.000 1.131 14 G CA 0.815 45.910 45.100 -0.007 0.000 0.775 14 G HN 0.493 nan 8.290 nan 0.000 0.547 15 N N -0.134 118.573 118.700 0.013 0.000 2.353 15 N HA 0.083 4.817 4.740 -0.010 0.000 0.185 15 N C 0.145 175.701 175.510 0.077 0.000 1.098 15 N CA 0.197 53.267 53.050 0.034 0.000 0.872 15 N CB 0.376 38.871 38.487 0.013 0.000 0.970 15 N HN 0.048 nan 8.380 nan 0.000 0.467 16 T N 1.798 116.381 114.554 0.048 0.000 2.749 16 T HA 0.293 4.638 4.350 -0.010 0.000 0.295 16 T C 0.052 174.782 174.700 0.050 0.000 0.936 16 T CA -0.335 61.797 62.100 0.052 0.000 1.060 16 T CB 1.066 69.936 68.868 0.004 0.000 0.904 16 T HN -0.147 nan 8.240 nan 0.000 0.500 17 K N 3.926 124.362 120.400 0.059 0.000 2.267 17 K HA 0.506 4.821 4.320 -0.010 0.000 0.246 17 K C -2.799 173.795 176.600 -0.010 0.000 0.954 17 K CA -2.855 53.441 56.287 0.015 0.000 0.824 17 K CB 1.652 34.143 32.500 -0.014 0.000 1.167 17 K HN 0.269 nan 8.250 nan 0.000 0.431 18 P HA 0.210 nan 4.420 nan 0.000 0.280 18 P C -0.560 176.720 177.300 -0.032 0.000 1.244 18 P CA -0.437 62.655 63.100 -0.013 0.000 0.784 18 P CB 0.950 32.645 31.700 -0.009 0.000 0.913 19 V N 3.950 123.850 119.914 -0.023 0.000 2.540 19 V HA 0.318 4.433 4.120 -0.010 0.000 0.302 19 V C -0.142 175.911 176.094 -0.068 0.000 1.035 19 V CA -0.415 61.857 62.300 -0.047 0.000 0.873 19 V CB 1.720 33.539 31.823 -0.006 0.000 0.992 19 V HN 0.472 nan 8.190 nan 0.000 0.428 20 E N 4.466 124.604 120.200 -0.103 0.000 2.216 20 E HA 0.545 4.889 4.350 -0.010 0.000 0.260 20 E C -1.135 175.346 176.600 -0.199 0.000 0.880 20 E CA -0.295 56.037 56.400 -0.115 0.000 0.765 20 E CB 1.803 31.463 29.700 -0.066 0.000 1.174 20 E HN 0.544 nan 8.360 nan 0.000 0.417 21 L N 4.424 125.472 121.223 -0.291 0.000 2.281 21 L HA 0.488 4.822 4.340 -0.010 0.000 0.285 21 L C -0.218 176.551 176.870 -0.169 0.000 1.074 21 L CA -0.394 54.152 54.840 -0.490 0.000 0.817 21 L CB 0.270 41.734 42.059 -0.991 0.000 1.168 21 L HN 0.423 nan 8.230 nan 0.000 0.434 22 I N 4.675 125.200 120.570 -0.076 0.000 2.404 22 I HA 0.338 4.502 4.170 -0.010 0.000 0.293 22 I C -0.712 175.469 176.117 0.106 0.000 0.992 22 I CA -0.679 60.636 61.300 0.025 0.000 1.149 22 I CB 2.235 40.236 38.000 0.001 0.000 1.315 22 I HN 0.371 nan 8.210 nan 0.000 0.446 23 L N 5.323 126.600 121.223 0.090 0.000 2.427 23 L HA 0.423 4.757 4.340 -0.010 0.000 0.264 23 L C 0.055 176.945 176.870 0.033 0.000 0.989 23 L CA 0.525 55.407 54.840 0.070 0.000 0.865 23 L CB 0.767 42.862 42.059 0.060 0.000 1.209 23 L HN 0.840 nan 8.230 nan 0.000 0.430 24 D N 2.374 122.788 120.400 0.025 0.000 2.778 24 D HA 0.181 4.815 4.640 -0.010 0.000 0.246 24 D C 1.365 177.673 176.300 0.013 0.000 1.107 24 D CA 1.176 55.184 54.000 0.014 0.000 0.732 24 D CB -1.978 38.826 40.800 0.007 0.000 1.055 24 D HN 2.300 nan 8.370 nan 0.000 0.429 25 G N -2.286 106.522 108.800 0.014 0.000 2.196 25 G HA2 0.274 4.228 3.960 -0.010 0.000 0.268 25 G HA3 0.274 4.228 3.960 -0.010 0.000 0.268 25 G C 0.728 175.634 174.900 0.010 0.000 0.975 25 G CA 2.114 47.220 45.100 0.010 0.000 0.648 25 G HN 2.282 nan 8.290 nan 0.000 0.538 26 K N 0.215 120.624 120.400 0.015 0.000 2.207 26 K HA 0.798 5.112 4.320 -0.010 0.000 0.255 26 K C 0.150 176.762 176.600 0.019 0.000 0.941 26 K CA 0.247 56.543 56.287 0.015 0.000 0.825 26 K CB 1.061 33.571 32.500 0.016 0.000 1.119 26 K HN 0.490 nan 8.250 nan 0.000 0.430 27 T N 2.644 117.205 114.554 0.012 0.000 2.855 27 T HA 0.206 4.550 4.350 -0.010 0.000 0.290 27 T C 1.449 176.161 174.700 0.020 0.000 0.941 27 T CA 0.235 62.339 62.100 0.006 0.000 1.030 27 T CB -0.386 68.481 68.868 -0.002 0.000 0.935 27 T HN 0.722 nan 8.240 nan 0.000 0.564 28 V N 0.823 120.763 119.914 0.043 0.000 3.461 28 V HA 0.630 4.745 4.120 -0.010 0.000 0.267 28 V C 0.668 176.799 176.094 0.063 0.000 1.186 28 V CA 0.494 62.833 62.300 0.066 0.000 1.154 28 V CB -1.239 30.653 31.823 0.115 0.000 0.802 28 V HN 0.891 nan 8.190 nan 0.000 0.474 29 A N 0.336 123.170 122.820 0.023 0.000 2.550 29 A HA 0.722 5.036 4.320 -0.010 0.000 0.295 29 A C -1.089 176.471 177.584 -0.040 0.000 1.001 29 A CA -0.199 51.841 52.037 0.006 0.000 0.660 29 A CB 0.782 19.797 19.000 0.025 0.000 1.308 29 A HN 1.177 nan 8.150 nan 0.000 0.426 30 I N -1.567 118.998 120.570 -0.008 0.000 3.074 30 I HA 0.966 5.130 4.170 -0.010 0.000 0.310 30 I C -0.137 176.002 176.117 0.037 0.000 1.153 30 I CA -0.594 60.703 61.300 -0.005 0.000 0.993 30 I CB 1.980 39.991 38.000 0.019 0.000 1.237 30 I HN 1.812 nan 8.210 nan 0.000 0.443 31 C N 0.927 120.256 119.300 0.049 0.000 3.271 31 C HA 0.764 5.219 4.460 -0.010 0.000 0.362 31 C C -0.676 174.366 174.990 0.087 0.000 1.567 31 C CA -0.776 58.304 59.018 0.102 0.000 1.144 31 C CB 0.843 28.650 27.740 0.112 0.000 1.807 31 C HN 1.141 nan 8.230 nan 0.000 0.423 32 C N 1.217 120.582 119.300 0.108 0.000 2.595 32 C HA 0.993 5.447 4.460 -0.010 0.000 0.338 32 C C 0.337 175.367 174.990 0.067 0.000 1.219 32 C CA 0.410 59.473 59.018 0.074 0.000 1.811 32 C CB 1.167 28.952 27.740 0.074 0.000 2.313 32 C HN 1.464 nan 8.230 nan 0.000 0.499 33 A N 0.731 123.578 122.820 0.045 0.000 2.353 33 A HA 0.682 4.996 4.320 -0.010 0.000 0.299 33 A C -0.467 177.204 177.584 0.145 0.000 1.089 33 A CA -0.097 51.967 52.037 0.045 0.000 0.736 33 A CB 0.615 19.561 19.000 -0.090 0.000 1.195 33 A HN 0.806 nan 8.150 nan 0.000 0.447 34 T N 2.444 117.087 114.554 0.149 0.000 2.781 34 T HA 0.484 4.828 4.350 -0.010 0.000 0.305 34 T C 0.760 175.525 174.700 0.108 0.000 1.001 34 T CA 0.245 62.427 62.100 0.137 0.000 0.950 34 T CB 0.854 69.789 68.868 0.112 0.000 0.955 34 T HN 0.968 nan 8.240 nan 0.000 0.471 35 G N 1.504 110.337 108.800 0.054 0.000 2.340 35 G HA2 0.338 4.292 3.960 -0.010 0.000 0.245 35 G HA3 0.338 4.292 3.960 -0.010 0.000 0.245 35 G C 1.062 175.847 174.900 -0.192 0.000 1.294 35 G CA -0.530 44.349 45.100 -0.368 0.000 0.896 35 G HN 0.703 nan 8.290 nan 0.000 0.522 36 V N 0.607 120.358 119.914 -0.272 0.000 3.570 36 V HA 0.623 4.737 4.120 -0.010 0.000 0.257 36 V C 0.312 176.450 176.094 0.072 0.000 1.272 36 V CA 0.587 62.860 62.300 -0.046 0.000 1.079 36 V CB -1.309 30.493 31.823 -0.035 0.000 0.829 36 V HN 1.059 nan 8.190 nan 0.000 0.454 37 F N -2.773 117.081 119.950 -0.159 0.000 2.793 37 F HA 0.755 5.277 4.527 -0.009 0.000 0.316 37 F C 0.580 176.290 175.800 -0.149 0.000 1.147 37 F CA -0.591 57.336 58.000 -0.122 0.000 0.930 37 F CB 0.237 39.182 39.000 -0.092 0.000 1.277 37 F HN 0.571 nan 8.300 nan 0.000 0.443 38 G N 1.752 110.655 108.800 0.172 0.000 2.693 38 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.354 38 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.354 38 G C 0.609 175.436 174.900 -0.123 0.000 1.207 38 G CA 2.048 47.194 45.100 0.076 0.000 0.958 38 G HN 2.210 nan 8.290 nan 0.000 0.560 39 T N -2.297 112.166 114.554 -0.150 0.000 3.374 39 T HA 0.745 5.089 4.350 -0.010 0.000 0.267 39 T C -0.002 174.562 174.700 -0.227 0.000 0.996 39 T CA 0.912 62.936 62.100 -0.128 0.000 0.977 39 T CB 0.655 69.566 68.868 0.072 0.000 1.149 39 T HN 1.767 nan 8.240 nan 0.000 0.517 40 A N 1.536 123.971 122.820 -0.642 0.000 2.304 40 A HA 0.783 5.098 4.320 -0.010 0.000 0.323 40 A C -1.352 175.815 177.584 -0.696 0.000 1.195 40 A CA -0.787 50.847 52.037 -0.672 0.000 0.826 40 A CB 0.813 18.988 19.000 -1.375 0.000 1.184 40 A HN 0.540 nan 8.150 nan 0.000 0.496 41 Y N 1.490 121.614 120.300 -0.293 0.000 2.406 41 Y HA 0.447 4.989 4.550 -0.014 0.000 0.340 41 Y C -0.054 175.737 175.900 -0.181 0.000 0.975 41 Y CA -0.708 57.267 58.100 -0.209 0.000 1.056 41 Y CB 1.751 40.100 38.460 -0.184 0.000 1.210 41 Y HN 0.565 nan 8.280 nan 0.000 0.448 42 L N 5.005 126.244 121.223 0.027 0.000 2.367 42 L HA 0.541 4.875 4.340 -0.010 0.000 0.275 42 L C -0.125 176.729 176.870 -0.026 0.000 1.129 42 L CA -0.487 54.358 54.840 0.008 0.000 0.839 42 L CB 0.296 42.381 42.059 0.044 0.000 1.133 42 L HN 0.547 nan 8.230 nan 0.000 0.453 43 V N 1.741 121.586 119.914 -0.115 0.000 3.078 43 V HA 0.612 4.726 4.120 -0.010 0.000 0.311 43 V C -2.763 173.285 176.094 -0.077 0.000 1.138 43 V CA -2.708 59.478 62.300 -0.190 0.000 1.007 43 V CB 1.884 33.292 31.823 -0.692 0.000 1.045 43 V HN 0.457 nan 8.190 nan 0.000 0.432 44 P HA 0.344 nan 4.420 nan 0.000 0.271 44 P C 0.343 177.729 177.300 0.144 0.000 1.233 44 P CA -0.002 63.179 63.100 0.135 0.000 0.764 44 P CB 0.702 32.453 31.700 0.085 0.000 0.825 45 R N 3.655 124.272 120.500 0.195 0.000 2.075 45 R HA -0.163 4.171 4.340 -0.010 0.000 0.232 45 R C 2.094 178.530 176.300 0.226 0.000 1.126 45 R CA 1.332 57.556 56.100 0.207 0.000 0.963 45 R CB -0.471 29.945 30.300 0.195 0.000 0.858 45 R HN 0.682 nan 8.270 nan 0.000 0.435 46 H N -0.164 118.998 119.070 0.154 0.000 2.518 46 H HA -0.106 4.442 4.556 -0.013 0.000 0.292 46 H C 1.612 177.041 175.328 0.168 0.000 1.068 46 H CA 1.080 57.207 56.048 0.131 0.000 1.275 46 H CB -0.213 29.602 29.762 0.088 0.000 1.375 46 H HN 0.299 nan 8.280 nan 0.000 0.563 47 L N -0.866 120.229 121.223 -0.214 0.000 2.286 47 L HA 0.084 4.418 4.340 -0.010 0.000 0.203 47 L C 0.901 177.878 176.870 0.178 0.000 1.068 47 L CA 0.052 54.852 54.840 -0.067 0.000 0.811 47 L CB -0.093 41.862 42.059 -0.174 0.000 0.989 47 L HN 0.000 nan 8.230 nan 0.000 0.467 48 F N 1.171 121.163 119.950 0.070 0.000 2.798 48 F HA 0.239 4.758 4.527 -0.014 0.000 0.324 48 F C 0.830 176.739 175.800 0.182 0.000 1.210 48 F CA -0.020 58.081 58.000 0.167 0.000 1.379 48 F CB -0.290 38.746 39.000 0.060 0.000 1.368 48 F HN -0.022 nan 8.300 nan 0.000 0.565 49 A N -0.235 122.736 122.820 0.251 0.000 2.816 49 A HA 0.392 4.706 4.320 -0.010 0.000 0.208 49 A C 0.191 177.766 177.584 -0.016 0.000 0.896 49 A CA -0.428 51.681 52.037 0.121 0.000 1.183 49 A CB -0.109 18.967 19.000 0.127 0.000 1.249 49 A HN 0.350 nan 8.150 nan 0.000 0.484 50 E N -0.300 119.777 120.200 -0.206 0.000 2.469 50 E HA 0.399 4.743 4.350 -0.010 0.000 0.237 50 E C -0.863 175.227 176.600 -0.850 0.000 0.840 50 E CA -0.998 55.110 56.400 -0.487 0.000 0.894 50 E CB 0.477 29.916 29.700 -0.436 0.000 1.681 50 E HN 0.263 nan 8.360 nan 0.000 0.401 51 Q N 1.096 120.393 119.800 -0.837 0.000 2.377 51 Q HA 0.327 4.661 4.340 -0.010 0.000 0.249 51 Q C -1.241 174.354 176.000 -0.674 0.000 1.005 51 Q CA 0.304 55.754 55.803 -0.589 0.000 0.912 51 Q CB 0.030 28.603 28.738 -0.275 0.000 1.223 51 Q HN 0.413 nan 8.270 nan 0.000 0.459 52 Y N 0.317 120.587 120.300 -0.049 0.000 2.477 52 Y HA 0.298 4.844 4.550 -0.007 0.000 0.347 52 Y C 0.671 176.549 175.900 -0.036 0.000 0.981 52 Y CA -0.929 57.137 58.100 -0.058 0.000 1.033 52 Y CB 2.063 40.466 38.460 -0.095 0.000 1.245 52 Y HN 0.380 nan 8.280 nan 0.000 0.455 53 D N 0.633 121.116 120.400 0.138 0.000 2.422 53 D HA 0.091 4.725 4.640 -0.010 0.000 0.218 53 D C -0.035 176.301 176.300 0.060 0.000 1.047 53 D CA 0.847 54.889 54.000 0.069 0.000 0.885 53 D CB 0.783 41.608 40.800 0.041 0.000 1.035 53 D HN 0.304 nan 8.370 nan 0.000 0.502 54 K N 0.858 121.294 120.400 0.060 0.000 2.498 54 K HA 0.408 4.722 4.320 -0.010 0.000 0.254 54 K C -0.982 175.603 176.600 -0.025 0.000 0.933 54 K CA -0.587 55.716 56.287 0.026 0.000 0.806 54 K CB 3.016 35.523 32.500 0.012 0.000 1.301 54 K HN -0.152 nan 8.250 nan 0.000 0.432 55 I N 3.584 124.146 120.570 -0.015 0.000 2.382 55 I HA 0.312 4.476 4.170 -0.010 0.000 0.285 55 I C -0.233 175.856 176.117 -0.047 0.000 1.007 55 I CA -0.707 60.541 61.300 -0.087 0.000 1.142 55 I CB 1.283 39.286 38.000 0.005 0.000 1.289 55 I HN 0.388 nan 8.210 nan 0.000 0.453 56 M N 7.291 126.841 119.600 -0.083 0.000 2.084 56 M HA 0.308 4.783 4.480 -0.010 0.000 0.351 56 M C -0.588 175.670 176.300 -0.071 0.000 1.240 56 M CA -0.706 54.560 55.300 -0.056 0.000 1.083 56 M CB 1.122 33.691 32.600 -0.051 0.000 1.593 56 M HN 0.318 nan 8.290 nan 0.000 0.463 57 L N 5.106 126.287 121.223 -0.070 0.000 2.318 57 L HA 0.352 4.686 4.340 -0.010 0.000 0.277 57 L C 0.040 176.857 176.870 -0.088 0.000 1.008 57 L CA 0.518 55.286 54.840 -0.119 0.000 0.846 57 L CB 0.562 42.502 42.059 -0.199 0.000 1.220 57 L HN 0.794 nan 8.230 nan 0.000 0.423 58 D N 4.163 124.522 120.400 -0.069 0.000 2.751 58 D HA -0.180 4.454 4.640 -0.010 0.000 0.233 58 D C 1.122 177.410 176.300 -0.020 0.000 1.149 58 D CA 1.867 55.845 54.000 -0.036 0.000 0.682 58 D CB -0.946 39.838 40.800 -0.026 0.000 1.068 58 D HN 1.296 nan 8.370 nan 0.000 0.429 59 G N -0.376 108.411 108.800 -0.022 0.000 2.195 59 G HA2 -0.372 3.582 3.960 -0.010 0.000 0.246 59 G HA3 -0.372 3.582 3.960 -0.010 0.000 0.246 59 G C 0.357 175.253 174.900 -0.007 0.000 0.984 59 G CA 0.308 45.401 45.100 -0.011 0.000 0.633 59 G HN 0.705 nan 8.290 nan 0.000 0.525 60 R N 0.942 121.436 120.500 -0.010 0.000 2.202 60 R HA 0.650 4.984 4.340 -0.010 0.000 0.334 60 R C 0.429 176.731 176.300 0.005 0.000 1.036 60 R CA 0.208 56.309 56.100 0.002 0.000 0.878 60 R CB 0.502 30.806 30.300 0.007 0.000 1.067 60 R HN 0.544 nan 8.270 nan 0.000 0.457 61 A N 6.794 129.621 122.820 0.012 0.000 2.347 61 A HA 0.370 4.684 4.320 -0.010 0.000 0.287 61 A C -0.225 177.380 177.584 0.035 0.000 1.199 61 A CA -0.280 51.766 52.037 0.016 0.000 0.851 61 A CB 0.309 19.316 19.000 0.012 0.000 1.118 61 A HN 0.812 nan 8.150 nan 0.000 0.525 62 M N 1.628 121.261 119.600 0.055 0.000 2.796 62 M HA 0.578 5.052 4.480 -0.010 0.000 0.303 62 M C 0.329 176.676 176.300 0.078 0.000 1.240 62 M CA -0.650 54.703 55.300 0.087 0.000 0.831 62 M CB 2.466 35.172 32.600 0.176 0.000 1.750 62 M HN 0.734 nan 8.290 nan 0.000 0.484 63 T N -4.076 110.501 114.554 0.038 0.000 2.858 63 T HA 0.305 4.649 4.350 -0.010 0.000 0.285 63 T C 0.441 175.040 174.700 -0.169 0.000 1.052 63 T CA -0.666 61.429 62.100 -0.009 0.000 1.009 63 T CB 0.955 69.810 68.868 -0.023 0.000 1.241 63 T HN 0.798 nan 8.240 nan 0.000 0.542 64 D N 0.081 120.358 120.400 -0.206 0.000 2.350 64 D HA -0.067 4.568 4.640 -0.010 0.000 0.216 64 D C 1.342 177.347 176.300 -0.491 0.000 0.968 64 D CA 0.422 54.140 54.000 -0.471 0.000 0.894 64 D CB -0.309 40.396 40.800 -0.159 0.000 0.909 64 D HN 0.357 nan 8.370 nan 0.000 0.520 65 S N 0.285 115.834 115.700 -0.251 0.000 2.603 65 S HA -0.013 4.451 4.470 -0.010 0.000 0.220 65 S C 0.868 175.460 174.600 -0.013 0.000 0.967 65 S CA -0.021 58.113 58.200 -0.110 0.000 0.920 65 S CB 0.231 63.399 63.200 -0.053 0.000 0.773 65 S HN 0.246 nan 8.310 nan 0.000 0.529 66 D N 0.625 120.951 120.400 -0.124 0.000 2.349 66 D HA 0.191 4.825 4.640 -0.010 0.000 0.214 66 D C -0.246 176.091 176.300 0.063 0.000 1.063 66 D CA 0.296 54.349 54.000 0.087 0.000 0.847 66 D CB 0.496 41.360 40.800 0.106 0.000 0.933 66 D HN 0.552 nan 8.370 nan 0.000 0.513 67 Y N -2.039 118.228 120.300 -0.055 0.000 2.750 67 Y HA 0.512 5.058 4.550 -0.006 0.000 0.335 67 Y C -1.273 174.502 175.900 -0.209 0.000 1.252 67 Y CA -1.560 56.343 58.100 -0.328 0.000 1.064 67 Y CB 0.737 39.136 38.460 -0.103 0.000 1.321 67 Y HN -0.421 nan 8.280 nan 0.000 0.451 68 R N 0.986 121.555 120.500 0.116 0.000 2.599 68 R HA 0.748 5.082 4.340 -0.010 0.000 0.295 68 R C -1.814 174.551 176.300 0.110 0.000 0.963 68 R CA -1.284 54.861 56.100 0.074 0.000 0.883 68 R CB 2.814 33.103 30.300 -0.018 0.000 1.171 68 R HN 0.555 nan 8.270 nan 0.000 0.450 69 V N 4.537 124.455 119.914 0.007 0.000 2.328 69 V HA 0.366 4.480 4.120 -0.010 0.000 0.278 69 V C -0.712 175.290 176.094 -0.154 0.000 1.021 69 V CA -0.524 61.785 62.300 0.015 0.000 0.838 69 V CB 0.649 32.539 31.823 0.112 0.000 0.999 69 V HN 0.516 nan 8.190 nan 0.000 0.447 70 F N 2.715 122.641 119.950 -0.040 0.000 2.404 70 F HA 0.519 5.039 4.527 -0.011 0.000 0.339 70 F C 0.737 176.486 175.800 -0.085 0.000 1.105 70 F CA -0.548 57.382 58.000 -0.116 0.000 1.087 70 F CB 1.248 40.099 39.000 -0.248 0.000 1.143 70 F HN 0.423 nan 8.300 nan 0.000 0.491 71 E N 2.484 122.726 120.200 0.071 0.000 2.171 71 E HA 0.377 4.722 4.350 -0.010 0.000 0.271 71 E C -1.338 175.305 176.600 0.071 0.000 0.916 71 E CA -0.795 55.683 56.400 0.130 0.000 0.774 71 E CB 1.494 31.261 29.700 0.112 0.000 1.128 71 E HN 0.275 nan 8.360 nan 0.000 0.403 72 F N 1.665 121.661 119.950 0.077 0.000 2.396 72 F HA 0.199 4.722 4.527 -0.007 0.000 0.343 72 F C 0.713 176.550 175.800 0.061 0.000 1.104 72 F CA -0.386 57.653 58.000 0.065 0.000 1.161 72 F CB 0.880 39.915 39.000 0.059 0.000 1.146 72 F HN 0.371 nan 8.300 nan 0.000 0.522 73 E N 5.046 125.370 120.200 0.207 0.000 2.145 73 E HA 0.486 4.830 4.350 -0.010 0.000 0.262 73 E C -1.052 175.628 176.600 0.133 0.000 0.883 73 E CA -0.522 55.962 56.400 0.140 0.000 0.748 73 E CB 0.860 30.613 29.700 0.088 0.000 1.140 73 E HN 0.635 nan 8.360 nan 0.000 0.417 74 I N -0.100 120.543 120.570 0.122 0.000 2.648 74 I HA 0.685 4.850 4.170 -0.010 0.000 0.304 74 I C -0.356 175.805 176.117 0.072 0.000 1.009 74 I CA -1.074 60.286 61.300 0.100 0.000 1.114 74 I CB 1.586 39.648 38.000 0.103 0.000 1.293 74 I HN 0.305 nan 8.210 nan 0.000 0.449 75 K N 4.284 124.719 120.400 0.059 0.000 2.234 75 K HA 0.658 4.972 4.320 -0.010 0.000 0.277 75 K C -0.896 175.728 176.600 0.040 0.000 1.038 75 K CA -0.522 55.791 56.287 0.044 0.000 0.888 75 K CB 1.103 33.624 32.500 0.035 0.000 1.091 75 K HN 0.538 nan 8.250 nan 0.000 0.467 76 V N 4.869 124.806 119.914 0.037 0.000 2.304 76 V HA 0.309 4.423 4.120 -0.010 0.000 0.278 76 V C -0.282 175.828 176.094 0.027 0.000 1.018 76 V CA -1.000 61.321 62.300 0.035 0.000 0.814 76 V CB 0.707 32.554 31.823 0.039 0.000 1.021 76 V HN 0.988 nan 8.190 nan 0.000 0.440 77 K N 3.726 124.139 120.400 0.022 0.000 3.125 77 K HA -0.230 4.085 4.320 -0.010 0.000 0.268 77 K C 1.158 177.768 176.600 0.017 0.000 1.078 77 K CA 0.908 57.206 56.287 0.018 0.000 0.775 77 K CB -1.740 30.771 32.500 0.018 0.000 1.253 77 K HN 1.635 nan 8.250 nan 0.000 0.486 78 G N -2.418 106.393 108.800 0.017 0.000 2.253 78 G HA2 -0.354 3.600 3.960 -0.010 0.000 0.251 78 G HA3 -0.354 3.600 3.960 -0.010 0.000 0.251 78 G C 0.157 175.069 174.900 0.019 0.000 0.998 78 G CA 1.147 46.257 45.100 0.017 0.000 0.621 78 G HN 1.061 nan 8.290 nan 0.000 0.524 79 Q N 0.963 120.776 119.800 0.022 0.000 2.314 79 Q HA 0.578 4.912 4.340 -0.010 0.000 0.259 79 Q C -0.330 175.687 176.000 0.029 0.000 0.951 79 Q CA -0.269 55.548 55.803 0.023 0.000 0.909 79 Q CB 0.666 29.417 28.738 0.021 0.000 1.236 79 Q HN 0.408 nan 8.270 nan 0.000 0.444 80 D N 2.472 122.891 120.400 0.031 0.000 2.371 80 D HA 0.347 4.981 4.640 -0.010 0.000 0.256 80 D C -0.203 176.123 176.300 0.043 0.000 1.193 80 D CA 0.629 54.653 54.000 0.039 0.000 0.881 80 D CB 0.744 41.567 40.800 0.039 0.000 1.143 80 D HN 0.627 nan 8.370 nan 0.000 0.473 81 M N 1.726 121.357 119.600 0.052 0.000 2.644 81 M HA 0.275 4.749 4.480 -0.010 0.000 0.304 81 M C -0.812 175.531 176.300 0.072 0.000 1.215 81 M CA -1.129 54.203 55.300 0.054 0.000 0.871 81 M CB 2.505 35.133 32.600 0.046 0.000 1.740 81 M HN 0.087 nan 8.290 nan 0.000 0.464 82 L N 1.272 122.539 121.223 0.073 0.000 2.290 82 L HA 0.380 4.714 4.340 -0.010 0.000 0.284 82 L C 0.011 176.943 176.870 0.104 0.000 1.078 82 L CA 0.440 55.337 54.840 0.097 0.000 0.815 82 L CB 1.371 43.483 42.059 0.090 0.000 1.162 82 L HN 0.705 nan 8.230 nan 0.000 0.435 83 S N 2.315 118.097 115.700 0.136 0.000 2.580 83 S HA 0.052 4.517 4.470 -0.010 0.000 0.274 83 S C 0.850 175.525 174.600 0.125 0.000 1.329 83 S CA -0.256 58.017 58.200 0.121 0.000 1.036 83 S CB 0.636 63.910 63.200 0.123 0.000 0.919 83 S HN 0.791 nan 8.310 nan 0.000 0.515 84 D N 2.624 123.086 120.400 0.103 0.000 2.363 84 D HA 0.173 4.807 4.640 -0.010 0.000 0.220 84 D C 0.355 176.739 176.300 0.140 0.000 0.994 84 D CA 0.453 54.534 54.000 0.136 0.000 0.890 84 D CB -0.023 40.842 40.800 0.109 0.000 0.906 84 D HN 0.575 nan 8.370 nan 0.000 0.530 85 A N 0.197 123.066 122.820 0.082 0.000 2.260 85 A HA 0.712 5.026 4.320 -0.010 0.000 0.312 85 A C -0.041 177.590 177.584 0.078 0.000 1.321 85 A CA -0.352 51.699 52.037 0.023 0.000 0.928 85 A CB 0.623 19.564 19.000 -0.098 0.000 1.158 85 A HN 0.241 nan 8.150 nan 0.000 0.542 86 A N 2.056 124.952 122.820 0.127 0.000 2.322 86 A HA 0.796 5.110 4.320 -0.010 0.000 0.327 86 A C -0.906 176.798 177.584 0.201 0.000 1.134 86 A CA -0.562 51.622 52.037 0.244 0.000 0.831 86 A CB 1.030 20.103 19.000 0.122 0.000 1.288 86 A HN 1.311 nan 8.150 nan 0.000 0.472 87 L N 1.283 122.675 121.223 0.281 0.000 2.316 87 L HA 0.572 4.907 4.340 -0.010 0.000 0.280 87 L C -0.267 176.648 176.870 0.076 0.000 1.006 87 L CA -0.215 54.731 54.840 0.177 0.000 0.836 87 L CB 1.138 43.349 42.059 0.252 0.000 1.221 87 L HN 0.780 nan 8.230 nan 0.000 0.418 88 M N 6.157 125.701 119.600 -0.093 0.000 2.084 88 M HA 0.497 4.971 4.480 -0.010 0.000 0.351 88 M C -1.557 174.734 176.300 -0.015 0.000 1.240 88 M CA -0.434 54.770 55.300 -0.160 0.000 1.083 88 M CB 0.822 33.114 32.600 -0.512 0.000 1.593 88 M HN 0.394 nan 8.290 nan 0.000 0.463 89 V N 7.268 127.235 119.914 0.087 0.000 2.334 89 V HA 0.344 4.458 4.120 -0.010 0.000 0.281 89 V C -0.012 176.113 176.094 0.052 0.000 1.016 89 V CA -0.740 61.608 62.300 0.081 0.000 0.832 89 V CB 1.162 33.083 31.823 0.163 0.000 0.999 89 V HN 0.837 nan 8.190 nan 0.000 0.439 90 L N 4.726 125.997 121.223 0.080 0.000 2.367 90 L HA 0.333 4.668 4.340 -0.010 0.000 0.275 90 L C 1.639 178.528 176.870 0.031 0.000 1.129 90 L CA -0.516 54.367 54.840 0.073 0.000 0.839 90 L CB 0.350 42.501 42.059 0.154 0.000 1.133 90 L HN 0.692 nan 8.230 nan 0.000 0.453 91 H N 2.605 121.777 119.070 0.169 0.000 2.387 91 H HA -0.014 4.537 4.556 -0.008 0.000 0.299 91 H C 0.807 176.200 175.328 0.108 0.000 1.090 91 H CA 1.040 57.164 56.048 0.127 0.000 1.332 91 H CB 0.070 29.890 29.762 0.096 0.000 1.386 91 H HN 0.484 nan 8.280 nan 0.000 0.516 92 R N 0.251 120.875 120.500 0.208 0.000 2.774 92 R HA 0.491 4.825 4.340 -0.010 0.000 0.272 92 R C -0.941 175.435 176.300 0.127 0.000 1.000 92 R CA 0.016 56.204 56.100 0.148 0.000 0.906 92 R CB 2.307 32.684 30.300 0.129 0.000 1.227 92 R HN 0.399 nan 8.270 nan 0.000 0.468 93 G N 1.409 110.273 108.800 0.107 0.000 2.353 93 G HA2 0.012 3.966 3.960 -0.010 0.000 0.308 93 G HA3 0.012 3.966 3.960 -0.010 0.000 0.308 93 G C -1.716 173.239 174.900 0.092 0.000 1.418 93 G CA -1.026 44.136 45.100 0.103 0.000 0.966 93 G HN 0.553 nan 8.290 nan 0.000 0.638 94 N N 1.064 119.817 118.700 0.088 0.000 2.483 94 N HA 0.487 5.221 4.740 -0.010 0.000 0.264 94 N C 0.785 176.338 175.510 0.071 0.000 1.197 94 N CA 0.696 53.789 53.050 0.073 0.000 0.927 94 N CB 1.084 39.611 38.487 0.067 0.000 1.065 94 N HN 1.067 nan 8.380 nan 0.000 0.461 95 K N 0.866 121.294 120.400 0.048 0.000 2.355 95 K HA 0.351 4.666 4.320 -0.010 0.000 0.270 95 K C 0.525 177.127 176.600 0.005 0.000 1.003 95 K CA -0.526 55.775 56.287 0.024 0.000 0.957 95 K CB 0.045 32.564 32.500 0.032 0.000 0.939 95 K HN 0.525 nan 8.250 nan 0.000 0.482 96 V N -0.958 118.925 119.914 -0.051 0.000 2.975 96 V HA 0.657 4.771 4.120 -0.010 0.000 0.318 96 V C 0.425 176.505 176.094 -0.024 0.000 1.077 96 V CA -1.324 60.938 62.300 -0.064 0.000 1.000 96 V CB 1.663 33.365 31.823 -0.201 0.000 1.066 96 V HN 0.976 nan 8.190 nan 0.000 0.452 97 R N 1.455 121.955 120.500 0.001 0.000 2.590 97 R HA 0.093 4.427 4.340 -0.010 0.000 0.274 97 R C -0.367 175.972 176.300 0.066 0.000 1.061 97 R CA -0.246 55.876 56.100 0.037 0.000 1.081 97 R CB 0.469 30.794 30.300 0.043 0.000 0.984 97 R HN 0.988 nan 8.270 nan 0.000 0.448 98 D N 5.414 125.869 120.400 0.091 0.000 2.338 98 D HA 0.025 4.659 4.640 -0.010 0.000 0.255 98 D C 0.743 177.136 176.300 0.156 0.000 1.237 98 D CA -0.161 53.915 54.000 0.127 0.000 0.883 98 D CB 0.419 41.269 40.800 0.083 0.000 1.087 98 D HN 0.622 nan 8.370 nan 0.000 0.485 99 I N 0.912 121.617 120.570 0.224 0.000 3.936 99 I HA 0.126 4.290 4.170 -0.010 0.000 0.330 99 I C 1.402 177.770 176.117 0.419 0.000 1.509 99 I CA -0.413 61.115 61.300 0.379 0.000 1.126 99 I CB 0.120 38.358 38.000 0.396 0.000 1.115 99 I HN 0.154 nan 8.210 nan 0.000 0.424 100 T N -0.104 114.587 114.554 0.229 0.000 2.881 100 T HA -0.191 4.153 4.350 -0.010 0.000 0.270 100 T C 1.681 176.488 174.700 0.178 0.000 1.068 100 T CA 1.724 63.906 62.100 0.137 0.000 1.131 100 T CB -0.489 68.355 68.868 -0.040 0.000 0.871 100 T HN 0.702 nan 8.240 nan 0.000 0.479 101 K N 0.415 120.816 120.400 0.000 0.000 2.555 101 K HA -0.044 4.270 4.320 -0.010 0.000 0.193 101 K C 1.480 177.994 176.600 -0.143 0.000 1.032 101 K CA 0.847 57.065 56.287 -0.114 0.000 1.004 101 K CB -0.292 32.067 32.500 -0.234 0.000 0.804 101 K HN 0.430 nan 8.250 nan 0.000 0.496 102 H N -0.382 118.831 119.070 0.239 0.000 2.539 102 H HA 0.173 4.725 4.556 -0.006 0.000 0.269 102 H C -0.205 175.193 175.328 0.117 0.000 0.980 102 H CA -0.103 56.028 56.048 0.138 0.000 1.152 102 H CB -0.013 29.777 29.762 0.047 0.000 1.407 102 H HN 0.085 nan 8.280 nan 0.000 0.564 103 F N 0.877 120.915 119.950 0.147 0.000 2.380 103 F HA 0.419 4.942 4.527 -0.007 0.000 0.319 103 F C 1.027 176.868 175.800 0.067 0.000 1.113 103 F CA -0.481 57.606 58.000 0.146 0.000 1.056 103 F CB 0.836 39.895 39.000 0.099 0.000 1.289 103 F HN -0.197 nan 8.300 nan 0.000 0.515 104 R N 0.166 120.790 120.500 0.206 0.000 2.855 104 R HA 0.321 4.655 4.340 -0.010 0.000 0.266 104 R C -0.489 175.822 176.300 0.018 0.000 1.034 104 R CA -0.597 55.499 56.100 -0.007 0.000 0.944 104 R CB 1.419 31.523 30.300 -0.326 0.000 1.219 104 R HN 0.542 nan 8.270 nan 0.000 0.474 105 D N -0.305 120.071 120.400 -0.039 0.000 2.766 105 D HA 0.001 4.635 4.640 -0.010 0.000 0.284 105 D C 0.454 176.722 176.300 -0.053 0.000 1.050 105 D CA 1.075 55.064 54.000 -0.020 0.000 0.945 105 D CB 0.688 41.478 40.800 -0.016 0.000 1.272 105 D HN 0.593 nan 8.370 nan 0.000 0.482 106 T N -0.582 113.918 114.554 -0.090 0.000 3.316 106 T HA 0.676 5.020 4.350 -0.010 0.000 0.253 106 T C 0.184 174.801 174.700 -0.138 0.000 0.995 106 T CA -0.701 61.341 62.100 -0.096 0.000 1.031 106 T CB 0.458 69.280 68.868 -0.076 0.000 1.125 106 T HN 0.066 nan 8.240 nan 0.000 0.539 107 A N 1.134 123.835 122.820 -0.198 0.000 2.354 107 A HA 0.834 5.148 4.320 -0.010 0.000 0.269 107 A C 0.636 178.169 177.584 -0.086 0.000 1.109 107 A CA -0.807 51.033 52.037 -0.329 0.000 0.800 107 A CB 0.259 18.750 19.000 -0.848 0.000 1.045 107 A HN 1.040 nan 8.150 nan 0.000 0.489 108 R N 1.710 122.185 120.500 -0.041 0.000 2.534 108 R HA 0.710 5.044 4.340 -0.010 0.000 0.301 108 R C -1.081 175.296 176.300 0.128 0.000 0.961 108 R CA -0.516 55.636 56.100 0.087 0.000 0.871 108 R CB 0.835 31.167 30.300 0.053 0.000 1.170 108 R HN 0.776 nan 8.270 nan 0.000 0.446 109 M N 2.273 121.962 119.600 0.148 0.000 2.149 109 M HA 0.467 4.942 4.480 -0.010 0.000 0.342 109 M C 0.546 176.927 176.300 0.135 0.000 1.068 109 M CA -0.652 54.707 55.300 0.100 0.000 0.991 109 M CB 1.922 34.464 32.600 -0.097 0.000 1.596 109 M HN 0.756 nan 8.290 nan 0.000 0.439 110 K N 2.823 123.292 120.400 0.115 0.000 2.349 110 K HA 0.270 4.584 4.320 -0.010 0.000 0.288 110 K C 0.027 176.697 176.600 0.116 0.000 1.058 110 K CA -0.505 55.845 56.287 0.104 0.000 0.953 110 K CB 0.020 32.566 32.500 0.076 0.000 0.997 110 K HN 0.757 nan 8.250 nan 0.000 0.477 111 K N 1.082 121.553 120.400 0.118 0.000 2.530 111 K HA 0.122 4.436 4.320 -0.010 0.000 0.280 111 K C 1.207 177.852 176.600 0.075 0.000 1.004 111 K CA 1.869 58.219 56.287 0.106 0.000 1.071 111 K CB -0.240 32.310 32.500 0.084 0.000 0.876 111 K HN 1.174 nan 8.250 nan 0.000 0.487 112 G N 2.333 111.174 108.800 0.068 0.000 2.195 112 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.246 112 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.246 112 G C 0.170 175.096 174.900 0.044 0.000 0.984 112 G CA 0.358 45.485 45.100 0.045 0.000 0.633 112 G HN 0.862 nan 8.290 nan 0.000 0.525 113 T N -0.165 114.424 114.554 0.059 0.000 2.868 113 T HA 0.571 4.915 4.350 -0.010 0.000 0.292 113 T C -2.302 172.413 174.700 0.025 0.000 1.028 113 T CA -1.264 60.861 62.100 0.040 0.000 1.059 113 T CB 1.609 70.504 68.868 0.045 0.000 0.991 113 T HN 0.078 nan 8.240 nan 0.000 0.531 114 P HA 0.283 nan 4.420 nan 0.000 0.262 114 P C -1.006 176.254 177.300 -0.067 0.000 1.182 114 P CA -0.200 62.880 63.100 -0.034 0.000 0.761 114 P CB 0.387 32.059 31.700 -0.047 0.000 0.795 115 V N 4.661 124.523 119.914 -0.086 0.000 2.735 115 V HA 0.447 4.561 4.120 -0.010 0.000 0.310 115 V C -0.192 175.763 176.094 -0.232 0.000 1.061 115 V CA -0.632 61.571 62.300 -0.162 0.000 0.913 115 V CB 2.654 34.388 31.823 -0.149 0.000 1.005 115 V HN 0.154 nan 8.190 nan 0.000 0.428 116 V N 2.557 122.267 119.914 -0.341 0.000 2.525 116 V HA 0.736 4.850 4.120 -0.010 0.000 0.299 116 V C 0.429 176.119 176.094 -0.674 0.000 1.034 116 V CA -0.392 61.646 62.300 -0.436 0.000 0.863 116 V CB 1.921 33.545 31.823 -0.331 0.000 0.999 116 V HN 0.992 nan 8.190 nan 0.000 0.423 117 G N 3.215 111.274 108.800 -1.235 0.000 2.343 117 G HA2 0.585 4.539 3.960 -0.010 0.000 0.319 117 G HA3 0.585 4.539 3.960 -0.010 0.000 0.319 117 G C -0.880 173.408 174.900 -1.019 0.000 1.126 117 G CA -0.424 43.676 45.100 -1.666 0.000 0.889 117 G HN 0.546 nan 8.290 nan 0.000 0.457 118 V N 2.874 122.464 119.914 -0.539 0.000 2.347 118 V HA 0.447 4.561 4.120 -0.010 0.000 0.280 118 V C -0.073 175.883 176.094 -0.230 0.000 1.021 118 V CA -0.538 61.564 62.300 -0.329 0.000 0.847 118 V CB 1.151 32.840 31.823 -0.225 0.000 0.990 118 V HN 0.514 nan 8.190 nan 0.000 0.444 119 V N 3.950 123.722 119.914 -0.235 0.000 2.769 119 V HA 0.661 4.776 4.120 -0.010 0.000 0.312 119 V C -0.438 175.575 176.094 -0.135 0.000 1.061 119 V CA -0.669 61.504 62.300 -0.212 0.000 0.931 119 V CB 2.300 33.851 31.823 -0.453 0.000 1.010 119 V HN 0.880 nan 8.190 nan 0.000 0.433 120 N N 2.825 121.478 118.700 -0.077 0.000 2.932 120 N HA 0.306 5.040 4.740 -0.010 0.000 0.242 120 N C -1.388 174.116 175.510 -0.010 0.000 1.351 120 N CA -0.378 52.648 53.050 -0.040 0.000 0.785 120 N CB 1.021 39.492 38.487 -0.027 0.000 1.501 120 N HN 0.954 nan 8.380 nan 0.000 0.584 121 N N 0.345 119.046 118.700 0.003 0.000 2.902 121 N HA 0.579 5.313 4.740 -0.010 0.000 0.268 121 N C 0.451 175.975 175.510 0.023 0.000 1.450 121 N CA -0.437 52.627 53.050 0.024 0.000 0.819 121 N CB 0.386 38.909 38.487 0.060 0.000 1.540 121 N HN 0.058 nan 8.380 nan 0.000 0.545 122 A N -0.964 121.870 122.820 0.023 0.000 2.121 122 A HA -0.102 4.212 4.320 -0.010 0.000 0.218 122 A C 1.395 178.996 177.584 0.028 0.000 1.154 122 A CA 1.783 53.831 52.037 0.018 0.000 0.679 122 A CB -0.994 18.012 19.000 0.009 0.000 0.795 122 A HN 0.814 nan 8.150 nan 0.000 0.458 123 D N -0.351 120.077 120.400 0.047 0.000 2.154 123 D HA -0.091 4.543 4.640 -0.010 0.000 0.211 123 D C 1.683 178.020 176.300 0.061 0.000 0.977 123 D CA 2.217 56.251 54.000 0.057 0.000 0.869 123 D CB -0.026 40.822 40.800 0.081 0.000 1.022 123 D HN 0.373 nan 8.370 nan 0.000 0.461 124 V N -2.675 117.288 119.914 0.081 0.000 3.621 124 V HA 0.578 4.692 4.120 -0.010 0.000 0.285 124 V C 1.226 177.339 176.094 0.032 0.000 1.346 124 V CA 0.436 62.779 62.300 0.071 0.000 1.104 124 V CB -0.424 31.474 31.823 0.125 0.000 0.913 124 V HN 0.408 nan 8.190 nan 0.000 0.432 125 G N 1.614 110.426 108.800 0.020 0.000 2.562 125 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.250 125 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.250 125 G C -0.124 174.765 174.900 -0.019 0.000 1.269 125 G CA 0.138 45.239 45.100 0.001 0.000 0.919 125 G HN 0.689 nan 8.290 nan 0.000 0.574 126 R N 0.035 120.519 120.500 -0.026 0.000 2.248 126 R HA 0.577 4.911 4.340 -0.010 0.000 0.328 126 R C 0.240 176.506 176.300 -0.056 0.000 1.067 126 R CA 0.025 56.098 56.100 -0.046 0.000 0.924 126 R CB 0.575 30.852 30.300 -0.038 0.000 1.013 126 R HN 0.659 nan 8.270 nan 0.000 0.454 127 L N 2.980 124.149 121.223 -0.091 0.000 2.469 127 L HA 0.607 4.941 4.340 -0.010 0.000 0.256 127 L C -1.517 175.269 176.870 -0.140 0.000 1.006 127 L CA -0.989 53.796 54.840 -0.092 0.000 0.832 127 L CB 2.091 44.107 42.059 -0.072 0.000 1.421 127 L HN 0.419 nan 8.230 nan 0.000 0.410 128 I N 3.076 123.581 120.570 -0.109 0.000 2.545 128 I HA 0.428 4.592 4.170 -0.010 0.000 0.292 128 I C -1.015 175.065 176.117 -0.062 0.000 1.040 128 I CA -0.355 60.842 61.300 -0.172 0.000 1.068 128 I CB 1.716 39.620 38.000 -0.159 0.000 1.251 128 I HN 0.539 nan 8.210 nan 0.000 0.424 129 F N 3.302 123.176 119.950 -0.126 0.000 2.529 129 F HA 0.761 5.210 4.527 -0.130 0.000 0.320 129 F C -0.100 175.652 175.800 -0.081 0.000 1.118 129 F CA -1.007 56.954 58.000 -0.065 0.000 0.915 129 F CB 1.328 40.331 39.000 0.005 0.000 1.161 129 F HN 0.399 nan 8.300 nan 0.000 0.445 130 S N 2.056 117.840 115.700 0.140 0.000 2.608 130 S HA 1.027 5.491 4.470 -0.010 0.000 0.291 130 S C -0.260 174.421 174.600 0.134 0.000 1.146 130 S CA -0.182 58.044 58.200 0.043 0.000 1.043 130 S CB 1.536 64.731 63.200 -0.008 0.000 1.037 130 S HN 1.557 nan 8.310 nan 0.000 0.520 131 G N 0.407 109.249 108.800 0.071 0.000 2.548 131 G HA2 0.578 4.532 3.960 -0.010 0.000 0.301 131 G HA3 0.578 4.532 3.960 -0.010 0.000 0.301 131 G C -2.044 172.881 174.900 0.042 0.000 1.349 131 G CA -0.932 44.222 45.100 0.090 0.000 0.792 131 G HN 0.945 nan 8.290 nan 0.000 0.481 132 E N -0.518 119.713 120.200 0.051 0.000 2.199 132 E HA 0.670 5.014 4.350 -0.010 0.000 0.269 132 E C 0.041 176.666 176.600 0.043 0.000 0.899 132 E CA -0.838 55.584 56.400 0.037 0.000 0.772 132 E CB 2.206 31.920 29.700 0.023 0.000 1.155 132 E HN 0.808 nan 8.360 nan 0.000 0.408 133 A N 4.027 126.895 122.820 0.080 0.000 2.531 133 A HA 0.218 4.532 4.320 -0.010 0.000 0.236 133 A C 0.082 177.670 177.584 0.007 0.000 1.062 133 A CA -0.050 52.054 52.037 0.113 0.000 0.760 133 A CB 0.118 19.357 19.000 0.398 0.000 0.995 133 A HN 0.778 nan 8.150 nan 0.000 0.501 134 L N 0.938 122.063 121.223 -0.164 0.000 2.675 134 L HA 0.457 4.791 4.340 -0.010 0.000 0.190 134 L C 1.199 178.071 176.870 0.002 0.000 1.372 134 L CA 0.522 55.293 54.840 -0.115 0.000 2.736 134 L CB -0.027 41.893 42.059 -0.232 0.000 2.582 134 L HN 0.915 nan 8.230 nan 0.000 1.043 135 T N -4.018 110.516 114.554 -0.032 0.000 2.754 135 T HA 0.439 4.783 4.350 -0.010 0.000 0.296 135 T C -0.992 173.818 174.700 0.183 0.000 1.205 135 T CA -0.675 61.521 62.100 0.159 0.000 1.009 135 T CB 0.960 69.927 68.868 0.165 0.000 1.368 135 T HN 0.011 nan 8.240 nan 0.000 0.509 136 Y N 0.837 121.318 120.300 0.302 0.000 2.330 136 Y HA 0.570 5.117 4.550 -0.005 0.000 0.341 136 Y C 0.870 176.878 175.900 0.180 0.000 1.278 136 Y CA -0.047 58.226 58.100 0.290 0.000 1.453 136 Y CB 0.724 39.313 38.460 0.216 0.000 1.342 136 Y HN 0.312 nan 8.280 nan 0.000 0.590 137 K N 1.675 122.281 120.400 0.344 0.000 2.565 137 K HA 0.135 4.450 4.320 -0.010 0.000 0.249 137 K C -0.458 176.251 176.600 0.182 0.000 0.958 137 K CA -0.499 55.921 56.287 0.221 0.000 0.806 137 K CB 1.802 34.429 32.500 0.212 0.000 1.194 137 K HN 0.655 nan 8.250 nan 0.000 0.434 138 D N 1.635 122.113 120.400 0.129 0.000 2.116 138 D HA -0.106 4.528 4.640 -0.010 0.000 0.193 138 D C 1.093 177.431 176.300 0.064 0.000 0.998 138 D CA 1.634 55.689 54.000 0.092 0.000 0.836 138 D CB 0.322 41.159 40.800 0.062 0.000 0.951 138 D HN 0.638 nan 8.370 nan 0.000 0.449 139 I N -4.321 116.269 120.570 0.033 0.000 3.004 139 I HA 0.438 4.602 4.170 -0.010 0.000 0.305 139 I C -1.375 174.698 176.117 -0.074 0.000 1.312 139 I CA -1.030 60.263 61.300 -0.013 0.000 0.992 139 I CB 2.864 40.857 38.000 -0.011 0.000 1.282 139 I HN -0.416 nan 8.210 nan 0.000 0.449 140 V N 4.038 123.866 119.914 -0.143 0.000 2.516 140 V HA 0.267 4.381 4.120 -0.010 0.000 0.271 140 V C -0.039 175.936 176.094 -0.198 0.000 0.992 140 V CA -0.487 61.664 62.300 -0.249 0.000 0.857 140 V CB 1.349 32.849 31.823 -0.539 0.000 1.047 140 V HN 0.564 nan 8.190 nan 0.000 0.455 141 V N 3.552 123.387 119.914 -0.132 0.000 2.775 141 V HA 0.413 4.527 4.120 -0.010 0.000 0.299 141 V C 0.877 176.907 176.094 -0.107 0.000 1.062 141 V CA -0.052 62.189 62.300 -0.099 0.000 1.063 141 V CB 1.825 33.611 31.823 -0.062 0.000 0.994 141 V HN 0.941 nan 8.190 nan 0.000 0.483 142 S N 4.943 120.589 115.700 -0.091 0.000 2.616 142 S HA 0.382 4.846 4.470 -0.010 0.000 0.277 142 S C 0.770 175.338 174.600 -0.054 0.000 1.234 142 S CA -0.818 57.334 58.200 -0.081 0.000 1.028 142 S CB 1.177 64.331 63.200 -0.077 0.000 0.988 142 S HN 0.502 nan 8.310 nan 0.000 0.522 143 M N 1.394 120.965 119.600 -0.047 0.000 2.706 143 M HA -0.053 4.421 4.480 -0.010 0.000 0.253 143 M C 0.235 176.520 176.300 -0.025 0.000 1.063 143 M CA 0.896 56.176 55.300 -0.033 0.000 1.067 143 M CB -1.441 31.142 32.600 -0.029 0.000 1.423 143 M HN 0.684 nan 8.290 nan 0.000 0.530 144 D N -0.899 119.486 120.400 -0.026 0.000 2.423 144 D HA 0.243 4.877 4.640 -0.010 0.000 0.208 144 D C 1.605 177.896 176.300 -0.015 0.000 1.068 144 D CA 0.947 54.937 54.000 -0.017 0.000 0.860 144 D CB 1.000 41.792 40.800 -0.013 0.000 0.992 144 D HN 0.484 nan 8.370 nan 0.000 0.504 145 G N 1.630 110.417 108.800 -0.021 0.000 2.192 145 G HA2 -0.192 3.763 3.960 -0.010 0.000 0.193 145 G HA3 -0.192 3.763 3.960 -0.010 0.000 0.193 145 G C -0.449 174.440 174.900 -0.017 0.000 0.999 145 G CA -0.461 44.629 45.100 -0.017 0.000 0.659 145 G HN 0.198 nan 8.290 nan 0.000 0.503 146 D N 1.436 121.822 120.400 -0.024 0.000 2.389 146 D HA 0.528 5.162 4.640 -0.010 0.000 0.247 146 D C 0.302 176.577 176.300 -0.042 0.000 1.128 146 D CA 0.877 54.863 54.000 -0.023 0.000 0.884 146 D CB 1.168 41.951 40.800 -0.028 0.000 1.194 146 D HN 0.044 nan 8.370 nan 0.000 0.441 147 T N 2.703 117.241 114.554 -0.028 0.000 2.841 147 T HA 0.498 4.842 4.350 -0.010 0.000 0.283 147 T C -0.223 174.458 174.700 -0.032 0.000 1.000 147 T CA -0.679 61.399 62.100 -0.036 0.000 0.977 147 T CB 0.831 69.690 68.868 -0.015 0.000 0.979 147 T HN 0.196 nan 8.240 nan 0.000 0.446 148 M N 5.591 125.156 119.600 -0.058 0.000 2.093 148 M HA 0.354 4.828 4.480 -0.010 0.000 0.297 148 M C -2.550 173.738 176.300 -0.020 0.000 0.938 148 M CA -1.889 53.385 55.300 -0.043 0.000 0.920 148 M CB 2.427 34.968 32.600 -0.097 0.000 1.517 148 M HN 0.289 nan 8.290 nan 0.000 0.427 149 P HA 0.350 nan 4.420 nan 0.000 0.285 149 P C 0.135 177.484 177.300 0.081 0.000 1.285 149 P CA -0.063 63.065 63.100 0.047 0.000 0.854 149 P CB 1.247 32.978 31.700 0.051 0.000 1.180 150 G N 0.565 109.429 108.800 0.106 0.000 2.363 150 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.286 150 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.286 150 G C -0.390 174.633 174.900 0.205 0.000 0.975 150 G CA 0.046 45.239 45.100 0.155 0.000 1.309 150 G HN 0.427 nan 8.290 nan 0.000 0.491 151 L N -0.477 120.890 121.223 0.240 0.000 2.298 151 L HA 0.925 5.259 4.340 -0.010 0.000 0.268 151 L C -0.103 176.994 176.870 0.377 0.000 1.010 151 L CA -1.446 53.559 54.840 0.276 0.000 0.812 151 L CB 1.753 43.942 42.059 0.217 0.000 1.331 151 L HN 0.225 nan 8.230 nan 0.000 0.450 152 F N 0.916 120.942 119.950 0.127 0.000 2.562 152 F HA 0.743 5.262 4.527 -0.014 0.000 0.319 152 F C -0.448 175.327 175.800 -0.042 0.000 1.154 152 F CA -0.882 57.100 58.000 -0.030 0.000 0.931 152 F CB 1.202 40.140 39.000 -0.103 0.000 1.198 152 F HN 0.443 nan 8.300 nan 0.000 0.444 153 A N 5.290 127.682 122.820 -0.713 0.000 2.293 153 A HA 0.805 5.119 4.320 -0.010 0.000 0.302 153 A C -1.848 175.085 177.584 -1.086 0.000 1.119 153 A CA -0.285 51.136 52.037 -1.026 0.000 0.823 153 A CB 0.502 19.047 19.000 -0.760 0.000 1.097 153 A HN 1.016 nan 8.150 nan 0.000 0.491 154 Y N -1.729 118.143 120.300 -0.714 0.000 2.558 154 Y HA 0.563 5.107 4.550 -0.011 0.000 0.333 154 Y C -0.714 175.009 175.900 -0.296 0.000 1.125 154 Y CA -1.386 56.427 58.100 -0.479 0.000 1.039 154 Y CB 0.877 39.107 38.460 -0.383 0.000 1.331 154 Y HN 0.548 nan 8.280 nan 0.000 0.456 155 K N 2.037 122.427 120.400 -0.017 0.000 2.297 155 K HA 0.796 5.111 4.320 -0.010 0.000 0.286 155 K C -0.664 175.984 176.600 0.080 0.000 1.053 155 K CA -0.064 56.209 56.287 -0.023 0.000 0.940 155 K CB 0.920 33.406 32.500 -0.023 0.000 1.019 155 K HN 0.903 nan 8.250 nan 0.000 0.475 156 A N 1.590 124.435 122.820 0.042 0.000 2.583 156 A HA 0.572 4.886 4.320 -0.010 0.000 0.292 156 A C -1.713 175.830 177.584 -0.069 0.000 1.045 156 A CA -0.830 51.240 52.037 0.055 0.000 0.672 156 A CB 1.086 20.203 19.000 0.196 0.000 1.283 156 A HN 0.624 nan 8.150 nan 0.000 0.419 157 A N 1.523 124.291 122.820 -0.086 0.000 2.506 157 A HA 0.662 4.976 4.320 -0.010 0.000 0.320 157 A C 0.454 177.874 177.584 -0.273 0.000 1.424 157 A CA 0.496 52.455 52.037 -0.130 0.000 1.044 157 A CB -0.856 18.112 19.000 -0.053 0.000 1.140 157 A HN 1.990 nan 8.150 nan 0.000 0.538 158 T N 0.444 114.763 114.554 -0.390 0.000 2.932 158 T HA 0.851 5.195 4.350 -0.010 0.000 0.289 158 T C -0.212 174.058 174.700 -0.717 0.000 1.039 158 T CA -0.936 60.747 62.100 -0.695 0.000 1.024 158 T CB 1.493 69.973 68.868 -0.646 0.000 1.090 158 T HN 0.757 nan 8.240 nan 0.000 0.496 159 R N 0.403 120.137 120.500 -1.276 0.000 2.836 159 R HA 0.768 5.102 4.340 -0.010 0.000 0.269 159 R C -0.641 175.366 176.300 -0.488 0.000 1.010 159 R CA -1.399 54.267 56.100 -0.725 0.000 0.930 159 R CB 1.356 31.302 30.300 -0.589 0.000 1.218 159 R HN 0.829 nan 8.270 nan 0.000 0.473 160 A N 0.345 123.056 122.820 -0.181 0.000 2.540 160 A HA 0.418 4.732 4.320 -0.010 0.000 0.239 160 A C 1.263 178.879 177.584 0.053 0.000 1.061 160 A CA 1.100 53.130 52.037 -0.011 0.000 0.758 160 A CB -0.596 18.413 19.000 0.014 0.000 0.991 160 A HN 1.139 nan 8.150 nan 0.000 0.502 161 G N 0.471 109.372 108.800 0.168 0.000 2.218 161 G HA2 -0.228 3.727 3.960 -0.010 0.000 0.216 161 G HA3 -0.228 3.727 3.960 -0.010 0.000 0.216 161 G C 0.612 175.733 174.900 0.369 0.000 0.994 161 G CA 0.583 45.816 45.100 0.222 0.000 0.637 161 G HN 0.665 nan 8.290 nan 0.000 0.505 162 Y N 1.263 121.641 120.300 0.130 0.000 2.475 162 Y HA 0.582 5.177 4.550 0.075 0.000 0.289 162 Y C 2.307 178.383 175.900 0.294 0.000 1.121 162 Y CA 0.028 58.206 58.100 0.130 0.000 1.257 162 Y CB -0.497 37.895 38.460 -0.113 0.000 1.026 162 Y HN 0.551 nan 8.280 nan 0.000 0.555 163 A N 0.078 123.225 122.820 0.545 0.000 2.567 163 A HA 0.351 4.665 4.320 -0.010 0.000 0.240 163 A C 1.683 179.455 177.584 0.313 0.000 1.053 163 A CA 1.292 53.607 52.037 0.462 0.000 0.755 163 A CB -0.777 18.469 19.000 0.409 0.000 0.978 163 A HN 0.875 nan 8.150 nan 0.000 0.507 164 G N 1.590 110.557 108.800 0.278 0.000 2.279 164 G HA2 0.011 3.965 3.960 -0.010 0.000 0.223 164 G HA3 0.011 3.965 3.960 -0.010 0.000 0.223 164 G C 0.952 175.950 174.900 0.164 0.000 1.015 164 G CA 0.295 45.504 45.100 0.183 0.000 0.621 164 G HN 2.043 nan 8.290 nan 0.000 0.506 165 G N 0.710 109.624 108.800 0.191 0.000 2.483 165 G HA2 0.682 4.636 3.960 -0.010 0.000 0.248 165 G HA3 0.682 4.636 3.960 -0.010 0.000 0.248 165 G C 0.416 175.381 174.900 0.109 0.000 1.248 165 G CA 0.883 46.048 45.100 0.109 0.000 0.838 165 G HN 1.519 nan 8.290 nan 0.000 0.566 166 A N 0.796 123.624 122.820 0.013 0.000 2.340 166 A HA 0.593 4.907 4.320 -0.010 0.000 0.268 166 A C -0.075 177.429 177.584 -0.132 0.000 1.100 166 A CA -0.353 51.668 52.037 -0.028 0.000 0.803 166 A CB 1.034 19.991 19.000 -0.072 0.000 1.043 166 A HN 0.808 nan 8.150 nan 0.000 0.488 167 V N 3.409 123.248 119.914 -0.125 0.000 2.398 167 V HA 0.369 4.483 4.120 -0.010 0.000 0.286 167 V C -0.145 175.757 176.094 -0.320 0.000 1.026 167 V CA -0.239 61.917 62.300 -0.240 0.000 0.868 167 V CB 1.037 32.780 31.823 -0.134 0.000 0.982 167 V HN 0.715 nan 8.190 nan 0.000 0.443 168 L N 4.307 125.295 121.223 -0.391 0.000 2.325 168 L HA 0.954 5.288 4.340 -0.010 0.000 0.278 168 L C 0.223 176.802 176.870 -0.485 0.000 1.023 168 L CA -0.381 54.185 54.840 -0.456 0.000 0.811 168 L CB 1.706 43.538 42.059 -0.379 0.000 1.249 168 L HN 0.744 nan 8.230 nan 0.000 0.431 169 A N 2.731 125.119 122.820 -0.721 0.000 2.524 169 A HA 0.832 5.146 4.320 -0.010 0.000 0.286 169 A C -1.242 176.033 177.584 -0.515 0.000 1.203 169 A CA -0.743 50.937 52.037 -0.596 0.000 0.736 169 A CB 1.989 20.590 19.000 -0.665 0.000 1.322 169 A HN 0.680 nan 8.150 nan 0.000 0.424 170 K N 0.296 120.579 120.400 -0.195 0.000 2.371 170 K HA 0.506 4.820 4.320 -0.010 0.000 0.251 170 K C -1.924 174.780 176.600 0.174 0.000 0.934 170 K CA -0.591 55.703 56.287 0.011 0.000 0.798 170 K CB 2.049 34.544 32.500 -0.009 0.000 1.204 170 K HN 0.572 nan 8.250 nan 0.000 0.427 171 D N 1.909 122.453 120.400 0.239 0.000 2.400 171 D HA 0.279 4.913 4.640 -0.010 0.000 0.272 171 D C 0.476 176.828 176.300 0.087 0.000 1.220 171 D CA 0.520 54.621 54.000 0.169 0.000 0.897 171 D CB 0.594 41.474 40.800 0.134 0.000 1.134 171 D HN 0.779 nan 8.370 nan 0.000 0.507 172 G N 2.526 111.364 108.800 0.063 0.000 2.523 172 G HA2 -0.286 3.669 3.960 -0.010 0.000 0.271 172 G HA3 -0.286 3.669 3.960 -0.010 0.000 0.271 172 G C 1.002 175.924 174.900 0.037 0.000 1.146 172 G CA 0.427 45.550 45.100 0.039 0.000 0.961 172 G HN 0.910 nan 8.290 nan 0.000 0.549 173 A N 0.263 123.101 122.820 0.030 0.000 2.251 173 A HA 0.489 4.803 4.320 -0.010 0.000 0.209 173 A C 0.785 178.393 177.584 0.039 0.000 1.187 173 A CA 1.619 53.672 52.037 0.026 0.000 0.823 173 A CB -0.197 18.813 19.000 0.017 0.000 0.846 173 A HN 0.840 nan 8.150 nan 0.000 0.486 174 D N -0.006 120.431 120.400 0.061 0.000 2.225 174 D HA 0.437 5.071 4.640 -0.010 0.000 0.248 174 D C -0.594 175.805 176.300 0.165 0.000 1.096 174 D CA 0.327 54.386 54.000 0.098 0.000 0.863 174 D CB 0.934 41.781 40.800 0.078 0.000 1.156 174 D HN -0.009 nan 8.370 nan 0.000 0.450 175 T N 4.435 119.075 114.554 0.144 0.000 2.792 175 T HA 0.600 4.944 4.350 -0.010 0.000 0.280 175 T C -0.640 174.155 174.700 0.157 0.000 0.990 175 T CA -0.557 61.590 62.100 0.078 0.000 0.960 175 T CB 0.238 69.090 68.868 -0.026 0.000 0.939 175 T HN 0.363 nan 8.240 nan 0.000 0.439 176 F N 0.631 120.521 119.950 -0.099 0.000 2.715 176 F HA 0.767 5.294 4.527 -0.000 0.000 0.318 176 F C -1.573 174.097 175.800 -0.217 0.000 1.141 176 F CA -1.733 56.195 58.000 -0.120 0.000 0.950 176 F CB 0.981 39.933 39.000 -0.081 0.000 1.374 176 F HN 0.310 nan 8.300 nan 0.000 0.477 177 I N 2.508 122.935 120.570 -0.239 0.000 2.325 177 I HA 0.214 4.379 4.170 -0.010 0.000 0.291 177 I C 0.482 176.405 176.117 -0.324 0.000 1.019 177 I CA -0.735 60.251 61.300 -0.522 0.000 1.302 177 I CB 1.665 39.059 38.000 -1.011 0.000 1.401 177 I HN 0.645 nan 8.210 nan 0.000 0.485 178 V N 5.524 125.257 119.914 -0.302 0.000 2.446 178 V HA 0.192 4.306 4.120 -0.010 0.000 0.244 178 V C 1.159 177.296 176.094 0.072 0.000 1.039 178 V CA 1.412 63.681 62.300 -0.051 0.000 1.045 178 V CB -0.682 31.050 31.823 -0.153 0.000 0.681 178 V HN 1.055 nan 8.190 nan 0.000 0.459 179 G N -0.246 108.575 108.800 0.035 0.000 2.455 179 G HA2 0.365 4.319 3.960 -0.010 0.000 0.223 179 G HA3 0.365 4.319 3.960 -0.010 0.000 0.223 179 G C -0.686 174.300 174.900 0.143 0.000 1.226 179 G CA 0.104 45.299 45.100 0.159 0.000 0.948 179 G HN 0.339 nan 8.290 nan 0.000 0.478 180 T N -2.281 112.379 114.554 0.178 0.000 2.841 180 T HA 0.589 4.933 4.350 -0.010 0.000 0.283 180 T C -0.280 174.583 174.700 0.271 0.000 1.000 180 T CA -0.429 61.790 62.100 0.199 0.000 0.977 180 T CB 1.744 70.710 68.868 0.164 0.000 0.979 180 T HN 0.930 nan 8.240 nan 0.000 0.446 181 H N 1.779 121.007 119.070 0.264 0.000 3.094 181 H HA 0.237 4.806 4.556 0.022 0.000 0.320 181 H C 0.720 176.215 175.328 0.278 0.000 1.000 181 H CA 0.894 57.153 56.048 0.351 0.000 1.413 181 H CB 0.583 30.606 29.762 0.436 0.000 1.405 181 H HN 0.653 nan 8.280 nan 0.000 0.586 182 S N 2.491 118.031 115.700 -0.266 0.000 2.613 182 S HA 0.511 4.975 4.470 -0.010 0.000 0.235 182 S C -0.255 174.185 174.600 -0.267 0.000 1.073 182 S CA 0.228 58.349 58.200 -0.132 0.000 0.899 182 S CB 0.725 63.893 63.200 -0.054 0.000 0.818 182 S HN 0.879 nan 8.310 nan 0.000 0.484 183 A N -0.102 122.439 122.820 -0.465 0.000 2.586 183 A HA 0.824 5.138 4.320 -0.010 0.000 0.290 183 A C -0.594 176.937 177.584 -0.088 0.000 1.086 183 A CA -0.172 51.729 52.037 -0.226 0.000 0.665 183 A CB 0.812 19.690 19.000 -0.203 0.000 1.279 183 A HN 0.609 nan 8.150 nan 0.000 0.423 184 G N -1.747 107.091 108.800 0.062 0.000 2.451 184 G HA2 0.858 4.812 3.960 -0.010 0.000 0.292 184 G HA3 0.858 4.812 3.960 -0.010 0.000 0.292 184 G C -0.267 174.649 174.900 0.027 0.000 1.427 184 G CA 0.446 45.607 45.100 0.102 0.000 0.792 184 G HN 2.678 nan 8.290 nan 0.000 0.498 185 G N -1.002 107.791 108.800 -0.011 0.000 2.337 185 G HA2 0.472 4.426 3.960 -0.010 0.000 0.310 185 G HA3 0.472 4.426 3.960 -0.010 0.000 0.310 185 G C -0.164 174.716 174.900 -0.034 0.000 1.534 185 G CA 0.490 45.570 45.100 -0.034 0.000 0.982 185 G HN 1.940 nan 8.290 nan 0.000 0.672 186 N N -1.271 117.404 118.700 -0.042 0.000 2.776 186 N HA -0.008 4.726 4.740 -0.010 0.000 0.250 186 N C 1.630 177.109 175.510 -0.052 0.000 1.112 186 N CA 2.896 55.923 53.050 -0.038 0.000 0.733 186 N CB -1.086 37.386 38.487 -0.024 0.000 1.097 186 N HN 2.560 nan 8.380 nan 0.000 0.558 187 G N -2.146 106.615 108.800 -0.065 0.000 2.148 187 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.254 187 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.254 187 G C -0.085 174.756 174.900 -0.098 0.000 0.981 187 G CA 0.426 45.483 45.100 -0.071 0.000 0.670 187 G HN 1.119 nan 8.290 nan 0.000 0.528 188 V N -0.102 119.733 119.914 -0.132 0.000 2.638 188 V HA 0.910 5.024 4.120 -0.010 0.000 0.306 188 V C 0.403 176.294 176.094 -0.339 0.000 1.052 188 V CA 0.494 62.639 62.300 -0.258 0.000 0.885 188 V CB 1.858 33.512 31.823 -0.281 0.000 0.999 188 V HN 1.179 nan 8.190 nan 0.000 0.424 189 G N 4.528 112.968 108.800 -0.599 0.000 2.600 189 G HA2 0.756 4.710 3.960 -0.010 0.000 0.303 189 G HA3 0.756 4.710 3.960 -0.010 0.000 0.303 189 G C -2.148 171.949 174.900 -1.337 0.000 1.253 189 G CA -0.598 44.154 45.100 -0.581 0.000 0.974 189 G HN 0.650 nan 8.290 nan 0.000 0.483 190 Y N -1.020 118.900 120.300 -0.632 0.000 2.492 190 Y HA 0.528 5.072 4.550 -0.010 0.000 0.346 190 Y C 0.449 176.242 175.900 -0.178 0.000 0.997 190 Y CA -1.208 56.595 58.100 -0.496 0.000 1.025 190 Y CB 1.999 40.278 38.460 -0.303 0.000 1.263 190 Y HN 0.803 nan 8.280 nan 0.000 0.454 191 C N -0.732 118.727 119.300 0.266 0.000 2.614 191 C HA 0.872 5.327 4.460 -0.010 0.000 0.320 191 C C -0.226 174.919 174.990 0.259 0.000 1.200 191 C CA -0.873 58.346 59.018 0.334 0.000 1.700 191 C CB 1.219 29.269 27.740 0.516 0.000 2.275 191 C HN 0.813 nan 8.230 nan 0.000 0.492 192 S N 1.419 117.233 115.700 0.190 0.000 2.489 192 S HA 0.366 4.830 4.470 -0.010 0.000 0.277 192 S C 0.135 174.835 174.600 0.166 0.000 1.230 192 S CA -0.298 57.993 58.200 0.152 0.000 1.053 192 S CB 0.077 63.333 63.200 0.093 0.000 0.955 192 S HN 0.912 nan 8.310 nan 0.000 0.488 193 C N 3.949 123.364 119.300 0.191 0.000 2.637 193 C HA 0.408 4.862 4.460 -0.010 0.000 0.418 193 C C 0.471 175.533 174.990 0.119 0.000 1.319 193 C CA -0.689 58.449 59.018 0.200 0.000 1.949 193 C CB -0.816 27.084 27.740 0.267 0.000 2.639 193 C HN 0.609 nan 8.230 nan 0.000 0.594 194 V N 4.337 124.344 119.914 0.155 0.000 2.483 194 V HA 0.438 4.552 4.120 -0.010 0.000 0.297 194 V C 0.248 176.467 176.094 0.209 0.000 1.027 194 V CA -0.236 62.108 62.300 0.074 0.000 0.855 194 V CB 1.767 33.622 31.823 0.054 0.000 0.995 194 V HN 1.018 nan 8.190 nan 0.000 0.424 195 S N 4.059 119.828 115.700 0.115 0.000 2.632 195 S HA 0.290 4.754 4.470 -0.010 0.000 0.271 195 S C 1.245 175.910 174.600 0.109 0.000 1.260 195 S CA 0.146 58.428 58.200 0.137 0.000 1.010 195 S CB 1.885 65.138 63.200 0.089 0.000 0.965 195 S HN 0.603 nan 8.310 nan 0.000 0.534 196 R N 1.657 122.235 120.500 0.131 0.000 2.091 196 R HA -0.102 4.232 4.340 -0.010 0.000 0.238 196 R C 2.685 178.992 176.300 0.013 0.000 1.136 196 R CA 2.409 58.559 56.100 0.083 0.000 0.959 196 R CB -2.118 28.235 30.300 0.087 0.000 0.856 196 R HN 1.031 nan 8.270 nan 0.000 0.437 197 S N 0.340 116.054 115.700 0.025 0.000 2.356 197 S HA -0.216 4.248 4.470 -0.010 0.000 0.223 197 S C 2.289 176.907 174.600 0.031 0.000 1.032 197 S CA 1.965 60.174 58.200 0.014 0.000 1.005 197 S CB -0.547 62.664 63.200 0.019 0.000 0.867 197 S HN 0.561 nan 8.310 nan 0.000 0.449 198 M N 1.253 120.900 119.600 0.079 0.000 2.088 198 M HA -0.102 4.372 4.480 -0.010 0.000 0.256 198 M C 2.360 178.763 176.300 0.171 0.000 1.071 198 M CA 1.858 57.267 55.300 0.182 0.000 1.097 198 M CB -0.789 31.983 32.600 0.286 0.000 1.315 198 M HN 0.299 nan 8.290 nan 0.000 0.406 199 L N -0.585 120.681 121.223 0.071 0.000 2.093 199 L HA -0.245 4.089 4.340 -0.010 0.000 0.208 199 L C 3.248 180.070 176.870 -0.080 0.000 1.085 199 L CA 1.706 56.547 54.840 0.001 0.000 0.755 199 L CB -1.230 40.699 42.059 -0.218 0.000 0.904 199 L HN 0.492 nan 8.230 nan 0.000 0.435 200 Q N 0.622 120.366 119.800 -0.094 0.000 2.050 200 Q HA -0.248 4.086 4.340 -0.010 0.000 0.202 200 Q C 2.507 178.430 176.000 -0.128 0.000 0.980 200 Q CA 2.447 58.169 55.803 -0.134 0.000 0.840 200 Q CB -1.042 27.642 28.738 -0.091 0.000 0.898 200 Q HN 0.567 nan 8.270 nan 0.000 0.424 201 K N -0.149 120.207 120.400 -0.073 0.000 2.057 201 K HA 0.048 4.362 4.320 -0.010 0.000 0.207 201 K C 2.161 178.714 176.600 -0.079 0.000 1.049 201 K CA 2.017 58.268 56.287 -0.059 0.000 0.931 201 K CB -0.611 31.872 32.500 -0.028 0.000 0.714 201 K HN 0.550 nan 8.250 nan 0.000 0.440 202 M N 0.849 120.385 119.600 -0.106 0.000 2.175 202 M HA 0.026 4.500 4.480 -0.010 0.000 0.264 202 M C 2.207 178.414 176.300 -0.155 0.000 1.063 202 M CA 1.840 57.034 55.300 -0.176 0.000 1.119 202 M CB -0.062 32.442 32.600 -0.161 0.000 1.377 202 M HN 0.440 nan 8.290 nan 0.000 0.415 203 K N -0.664 119.571 120.400 -0.276 0.000 2.097 203 K HA -0.079 4.235 4.320 -0.010 0.000 0.205 203 K C 1.789 178.173 176.600 -0.360 0.000 1.050 203 K CA 1.362 57.241 56.287 -0.680 0.000 0.938 203 K CB -0.173 31.687 32.500 -1.068 0.000 0.718 203 K HN 0.359 nan 8.250 nan 0.000 0.442 204 A N 1.143 123.831 122.820 -0.221 0.000 1.930 204 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 204 A C 2.125 179.669 177.584 -0.066 0.000 1.175 204 A CA 1.520 53.477 52.037 -0.134 0.000 0.627 204 A CB -0.920 18.019 19.000 -0.103 0.000 0.815 204 A HN 0.515 nan 8.150 nan 0.000 0.443 205 H N 0.305 119.286 119.070 -0.148 0.000 2.290 205 H HA -0.105 4.446 4.556 -0.009 0.000 0.298 205 H C 1.949 177.221 175.328 -0.094 0.000 1.087 205 H CA 2.266 58.242 56.048 -0.121 0.000 1.291 205 H CB -0.323 29.332 29.762 -0.178 0.000 1.369 205 H HN 0.205 nan 8.280 nan 0.000 0.492 206 V N 0.783 120.789 119.914 0.153 0.000 2.667 206 V HA -0.094 4.020 4.120 -0.010 0.000 0.252 206 V C 0.604 176.749 176.094 0.085 0.000 1.065 206 V CA 1.248 63.640 62.300 0.152 0.000 1.083 206 V CB -0.484 31.436 31.823 0.161 0.000 0.692 206 V HN 0.536 nan 8.190 nan 0.000 0.468 207 E N 0.000 120.202 120.200 0.003 0.000 2.725 207 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 207 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 207 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440