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 2w8h_1_D DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LXPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.118 176.117 0.002 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.367 nan 4.420 nan 0.000 0.258 25 P C 0.248 177.550 177.300 0.003 0.000 1.563 25 P CA 0.443 63.545 63.100 0.003 0.000 1.241 25 P CB 0.008 31.710 31.700 0.003 0.000 1.811 26 G N 1.214 110.016 108.800 0.003 0.000 2.439 26 G HA2 0.108 4.068 3.960 -0.000 0.000 0.186 26 G HA3 0.108 4.068 3.960 -0.000 0.000 0.186 26 G C -1.700 173.201 174.900 0.003 0.000 1.260 26 G CA -0.629 44.473 45.100 0.003 0.000 1.020 26 G HN 0.368 nan 8.290 nan 0.000 0.470 27 Q N -1.187 118.615 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.994 4.340 -0.000 0.000 0.296 27 Q C -0.668 175.333 176.000 0.002 0.000 1.056 27 Q CA -0.624 55.181 55.803 0.002 0.000 0.778 27 Q CB 2.772 31.511 28.738 0.003 0.000 1.497 27 Q HN 1.539 nan 8.270 nan 0.000 0.443 28 G N 0.577 109.378 108.800 0.002 0.000 2.658 28 G HA2 0.483 4.442 3.960 -0.000 0.000 0.301 28 G HA3 0.483 4.442 3.960 -0.000 0.000 0.301 28 G C -2.266 172.634 174.900 0.000 0.000 1.481 28 G CA -0.497 44.603 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.116 123.339 121.223 0.000 0.000 2.410 29 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 29 L C -0.897 175.972 176.870 -0.001 0.000 0.983 29 L CA -0.993 53.847 54.840 -0.000 0.000 0.822 29 L CB 2.141 44.200 42.059 -0.000 0.000 1.285 29 L HN 0.819 nan 8.230 nan 0.000 0.409 30 N N 0.788 119.487 118.700 -0.001 0.000 2.701 30 N HA 0.509 5.249 4.740 -0.000 0.000 0.290 30 N C -0.588 174.922 175.510 -0.001 0.000 1.338 30 N CA -0.398 52.651 53.050 -0.001 0.000 0.799 30 N CB 1.680 40.166 38.487 -0.002 0.000 1.491 30 N HN 0.300 nan 8.380 nan 0.000 0.540 31 S N -1.717 113.983 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.763 4.470 -0.000 0.000 0.251 31 S C 0.235 174.834 174.600 -0.001 0.000 1.021 31 S CA -0.461 57.739 58.200 -0.001 0.000 1.067 31 S CB -0.532 62.669 63.200 0.001 0.000 1.002 31 S HN 0.311 nan 8.310 nan 0.000 0.574 32 L N 1.179 122.401 121.223 -0.002 0.000 2.298 32 L HA 0.419 4.758 4.340 -0.000 0.000 0.209 32 L C 2.569 179.437 176.870 -0.002 0.000 1.084 32 L CA 1.096 55.934 54.840 -0.002 0.000 0.816 32 L CB -0.280 41.777 42.059 -0.003 0.000 0.967 32 L HN 0.252 nan 8.230 nan 0.000 0.460 33 R N -0.278 120.221 120.500 -0.002 0.000 2.299 33 R HA 0.067 4.407 4.340 -0.000 0.000 0.197 33 R C 0.185 176.484 176.300 -0.001 0.000 0.971 33 R CA 0.251 56.351 56.100 -0.002 0.000 1.030 33 R CB 0.151 30.450 30.300 -0.001 0.000 0.932 33 R HN 0.301 nan 8.270 nan 0.000 0.477 34 K N 0.647 121.046 120.400 -0.001 0.000 2.106 34 K HA 0.125 4.445 4.320 -0.000 0.000 0.246 34 K C -0.203 176.396 176.600 -0.001 0.000 0.987 34 K CA -0.785 55.501 56.287 -0.001 0.000 0.904 34 K CB 0.665 33.165 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.268 119.967 118.700 -0.000 0.000 2.555 35 N HA 0.054 4.794 4.740 -0.000 0.000 0.244 35 N C -1.111 174.400 175.510 0.001 0.000 1.114 35 N CA -0.195 52.855 53.050 -0.000 0.000 0.963 35 N CB 0.307 38.794 38.487 -0.000 0.000 1.276 35 N HN 0.247 nan 8.380 nan 0.000 0.510 36 V N 4.411 124.326 119.914 0.001 0.000 2.302 36 V HA 0.048 4.167 4.120 -0.000 0.000 0.244 36 V C 0.387 176.484 176.094 0.005 0.000 1.160 36 V CA -0.547 61.755 62.300 0.004 0.000 1.127 36 V CB -0.149 31.676 31.823 0.003 0.000 1.253 36 V HN 0.303 nan 8.190 nan 0.000 0.496 37 V N 4.984 124.901 119.914 0.005 0.000 2.493 37 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 37 V C 0.966 177.065 176.094 0.009 0.000 1.016 37 V CA 0.091 62.394 62.300 0.005 0.000 1.097 37 V CB 0.161 31.986 31.823 0.003 0.000 0.947 37 V HN 0.729 nan 8.190 nan 0.000 0.479 38 E N 4.842 125.047 120.200 0.008 0.000 2.366 38 E HA 0.469 4.818 4.350 -0.000 0.000 0.266 38 E C -0.530 176.078 176.600 0.013 0.000 1.051 38 E CA -0.164 56.243 56.400 0.012 0.000 0.884 38 E CB 1.554 31.259 29.700 0.009 0.000 1.006 38 E HN 0.474 nan 8.360 nan 0.000 0.417 39 L N 2.249 123.484 121.223 0.021 0.000 2.327 39 L HA 0.293 4.633 4.340 -0.000 0.000 0.258 39 L C -1.730 175.154 176.870 0.023 0.000 1.024 39 L CA -2.094 52.758 54.840 0.018 0.000 0.825 39 L CB 1.605 43.675 42.059 0.019 0.000 1.386 39 L HN 0.214 nan 8.230 nan 0.000 0.417 40 P HA -0.165 nan 4.420 nan 0.000 0.219 40 P C -0.081 177.237 177.300 0.030 0.000 1.144 40 P CA 1.323 64.433 63.100 0.017 0.000 0.806 40 P CB 0.017 31.723 31.700 0.010 0.000 0.771 41 D N -3.254 117.173 120.400 0.045 0.000 2.837 41 D HA 0.110 4.750 4.640 -0.000 0.000 0.340 41 D C 0.494 176.888 176.300 0.157 0.000 1.451 41 D CA -0.185 53.866 54.000 0.084 0.000 0.798 41 D CB -0.553 40.288 40.800 0.070 0.000 1.169 41 D HN -0.170 nan 8.370 nan 0.000 0.449 42 S N 0.766 116.536 115.700 0.116 0.000 2.447 42 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 42 S C 0.991 175.657 174.600 0.110 0.000 1.006 42 S CA 1.094 59.379 58.200 0.141 0.000 0.957 42 S CB -0.041 63.199 63.200 0.067 0.000 0.773 42 S HN 0.542 nan 8.310 nan 0.000 0.507 43 D N 0.684 121.116 120.400 0.053 0.000 2.491 43 D HA 0.014 4.654 4.640 -0.000 0.000 0.228 43 D C 0.185 176.440 176.300 -0.074 0.000 1.183 43 D CA -0.744 53.225 54.000 -0.051 0.000 0.827 43 D CB -1.216 39.563 40.800 -0.034 0.000 0.989 43 D HN 0.524 nan 8.370 nan 0.000 0.494 44 Y N -0.472 119.817 120.300 -0.017 0.000 2.805 44 Y HA 0.211 4.761 4.550 -0.000 0.000 0.337 44 Y C 0.214 176.101 175.900 -0.021 0.000 1.252 44 Y CA -0.722 57.367 58.100 -0.018 0.000 1.515 44 Y CB 0.383 38.832 38.460 -0.019 0.000 1.305 44 Y HN -0.225 nan 8.280 nan 0.000 0.600 45 D N 5.175 125.603 120.400 0.046 0.000 2.500 45 D HA 0.036 4.675 4.640 -0.000 0.000 0.219 45 D C 0.703 177.047 176.300 0.073 0.000 1.137 45 D CA -0.344 53.645 54.000 -0.019 0.000 0.946 45 D CB 0.667 41.459 40.800 -0.013 0.000 1.022 45 D HN 0.769 nan 8.370 nan 0.000 0.518 46 L N 3.630 124.911 121.223 0.097 0.000 2.051 46 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 46 L C 1.224 178.132 176.870 0.063 0.000 1.076 46 L CA 1.977 56.922 54.840 0.175 0.000 0.758 46 L CB -0.192 41.961 42.059 0.156 0.000 0.890 46 L HN 0.297 nan 8.230 nan 0.000 0.433 47 D N -0.813 119.595 120.400 0.013 0.000 2.371 47 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 47 D C 1.515 177.813 176.300 -0.005 0.000 0.986 47 D CA 0.518 54.513 54.000 -0.008 0.000 0.899 47 D CB 0.055 40.840 40.800 -0.026 0.000 0.902 47 D HN 0.388 nan 8.370 nan 0.000 0.530 48 K N 0.048 120.454 120.400 0.009 0.000 2.358 48 K HA 0.221 4.541 4.320 -0.000 0.000 0.197 48 K C 1.283 177.893 176.600 0.015 0.000 1.025 48 K CA -0.040 56.251 56.287 0.007 0.000 1.104 48 K CB 1.030 33.535 32.500 0.007 0.000 0.855 48 K HN 0.206 nan 8.250 nan 0.000 0.531 49 L N 0.968 122.207 121.223 0.026 0.000 2.959 49 L HA 0.161 4.501 4.340 -0.000 0.000 0.259 49 L C 0.232 177.113 176.870 0.019 0.000 1.185 49 L CA -0.308 54.548 54.840 0.027 0.000 0.998 49 L CB 0.877 42.960 42.059 0.040 0.000 1.337 49 L HN -0.200 nan 8.230 nan 0.000 0.555 50 V N -3.971 115.949 119.914 0.010 0.000 3.074 50 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 50 V C -1.036 175.053 176.094 -0.009 0.000 1.117 50 V CA -0.748 61.557 62.300 0.009 0.000 1.014 50 V CB 2.292 34.117 31.823 0.003 0.000 1.057 50 V HN 0.065 nan 8.190 nan 0.000 0.438 51 N N 1.377 120.078 118.700 0.002 0.000 2.524 51 N HA 0.528 5.268 4.740 -0.000 0.000 0.261 51 N C -0.753 174.698 175.510 -0.099 0.000 0.998 51 N CA -0.223 52.792 53.050 -0.058 0.000 0.915 51 N CB 1.697 40.217 38.487 0.055 0.000 1.187 51 N HN 0.669 nan 8.380 nan 0.000 0.507 52 V N 2.662 122.467 119.914 -0.181 0.000 2.583 52 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 52 V C -0.534 175.385 176.094 -0.291 0.000 1.051 52 V CA -0.166 62.064 62.300 -0.116 0.000 1.010 52 V CB -0.019 31.790 31.823 -0.023 0.000 0.988 52 V HN 0.456 nan 8.190 nan 0.000 0.478 53 Y N 4.117 124.343 120.300 -0.124 0.000 2.406 53 Y HA 0.454 5.003 4.550 -0.000 0.000 0.340 53 Y C -2.397 173.512 175.900 0.015 0.000 0.975 53 Y CA -2.672 55.401 58.100 -0.045 0.000 1.056 53 Y CB 2.199 40.640 38.460 -0.032 0.000 1.210 53 Y HN 0.472 nan 8.280 nan 0.000 0.448 54 P HA 0.072 nan 4.420 nan 0.000 0.271 54 P C -0.364 177.006 177.300 0.118 0.000 1.220 54 P CA -0.205 62.947 63.100 0.088 0.000 0.768 54 P CB 0.613 32.345 31.700 0.054 0.000 0.848 55 M N 3.984 123.608 119.600 0.040 0.000 2.685 55 M HA 0.084 4.564 4.480 -0.000 0.000 0.316 55 M C -0.109 176.197 176.300 0.009 0.000 1.523 55 M CA 0.285 55.583 55.300 -0.002 0.000 1.472 55 M CB -0.646 31.858 32.600 -0.161 0.000 1.525 55 M HN 0.369 nan 8.290 nan 0.000 0.471 56 T N 1.822 116.410 114.554 0.056 0.000 2.925 56 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 56 T C -2.213 172.516 174.700 0.048 0.000 1.021 56 T CA -1.907 60.221 62.100 0.047 0.000 1.042 56 T CB 1.420 70.325 68.868 0.061 0.000 1.037 56 T HN 0.312 nan 8.240 nan 0.000 0.481 57 P HA 0.011 nan 4.420 nan 0.000 0.217 57 P C 1.618 178.942 177.300 0.041 0.000 1.148 57 P CA 1.172 64.292 63.100 0.034 0.000 0.828 57 P CB -0.251 31.464 31.700 0.024 0.000 0.783 58 G N -0.773 108.054 108.800 0.046 0.000 2.551 58 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 58 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 58 G C 1.354 176.291 174.900 0.061 0.000 1.137 58 G CA 0.109 45.238 45.100 0.049 0.000 0.798 58 G HN 0.239 nan 8.290 nan 0.000 0.536 59 L N 0.736 122.007 121.223 0.081 0.000 2.109 59 L HA 0.102 4.441 4.340 -0.000 0.000 0.207 59 L C 2.415 179.335 176.870 0.084 0.000 1.086 59 L CA 1.203 56.104 54.840 0.100 0.000 0.760 59 L CB -0.193 41.954 42.059 0.147 0.000 0.910 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 I N -0.104 120.516 120.570 0.082 0.000 2.179 60 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 60 I C 1.973 178.109 176.117 0.032 0.000 1.088 60 I CA 1.288 62.632 61.300 0.072 0.000 1.357 60 I CB -1.492 36.550 38.000 0.071 0.000 1.051 60 I HN 0.315 nan 8.210 nan 0.000 0.409 61 D N 0.253 120.672 120.400 0.031 0.000 2.310 61 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 61 D C 2.140 178.449 176.300 0.014 0.000 0.965 61 D CA 0.730 54.742 54.000 0.019 0.000 0.879 61 D CB 0.105 40.918 40.800 0.021 0.000 0.921 61 D HN 0.501 nan 8.370 nan 0.000 0.510 62 Q N -0.138 119.675 119.800 0.021 0.000 2.036 62 Q HA 0.038 4.377 4.340 -0.000 0.000 0.195 62 Q C 2.290 178.286 176.000 -0.005 0.000 0.971 62 Q CA 0.331 56.144 55.803 0.016 0.000 0.826 62 Q CB 0.151 28.909 28.738 0.033 0.000 0.896 62 Q HN 0.199 nan 8.270 nan 0.000 0.449 63 L N 0.764 121.976 121.223 -0.018 0.000 2.217 63 L HA -0.010 4.329 4.340 -0.000 0.000 0.211 63 L C 1.261 178.083 176.870 -0.080 0.000 1.107 63 L CA 0.172 54.973 54.840 -0.066 0.000 0.783 63 L CB -0.300 41.688 42.059 -0.118 0.000 0.919 63 L HN 0.180 nan 8.230 nan 0.000 0.442 64 R N 2.051 122.518 120.500 -0.055 0.000 2.584 64 R HA -0.060 4.280 4.340 -0.000 0.000 0.315 64 R C -2.063 174.207 176.300 -0.049 0.000 0.863 64 R CA -1.021 55.047 56.100 -0.052 0.000 1.139 64 R CB 0.013 30.299 30.300 -0.023 0.000 0.880 64 R HN -0.053 nan 8.270 nan 0.000 0.413 65 P HA -0.068 nan 4.420 nan 0.000 0.265 65 P C -0.936 176.350 177.300 -0.024 0.000 1.187 65 P CA 0.133 63.205 63.100 -0.048 0.000 0.766 65 P CB 0.571 32.238 31.700 -0.056 0.000 0.820 66 E N 4.038 124.228 120.200 -0.018 0.000 2.265 66 E HA 0.160 4.510 4.350 -0.000 0.000 0.272 66 E C -1.917 174.682 176.600 -0.003 0.000 1.067 66 E CA -1.716 54.679 56.400 -0.010 0.000 0.900 66 E CB -0.724 28.971 29.700 -0.010 0.000 1.017 66 E HN 0.284 nan 8.360 nan 0.000 0.431 67 P HA -0.066 nan 4.420 nan 0.000 0.261 67 P C -1.168 176.129 177.300 -0.005 0.000 1.173 67 P CA 0.063 63.165 63.100 0.003 0.000 0.760 67 P CB 0.459 32.158 31.700 -0.002 0.000 0.783 68 V N 5.219 125.129 119.914 -0.006 0.000 2.334 68 V HA 0.228 4.348 4.120 -0.000 0.000 0.267 68 V C 0.757 176.810 176.094 -0.068 0.000 1.040 68 V CA -0.447 61.828 62.300 -0.042 0.000 0.866 68 V CB -0.025 31.760 31.823 -0.065 0.000 1.019 68 V HN 0.418 nan 8.190 nan 0.000 0.468 69 I N 2.095 122.629 120.570 -0.059 0.000 3.062 69 I HA 0.880 5.049 4.170 -0.000 0.000 0.318 69 I C 0.555 176.627 176.117 -0.075 0.000 1.026 69 I CA -0.809 60.456 61.300 -0.059 0.000 1.096 69 I CB 1.359 39.335 38.000 -0.041 0.000 1.348 69 I HN 0.503 nan 8.210 nan 0.000 0.543 70 A N 3.439 126.218 122.820 -0.068 0.000 2.396 70 A HA 0.471 4.791 4.320 -0.000 0.000 0.279 70 A C 0.086 177.635 177.584 -0.059 0.000 1.165 70 A CA -0.394 51.600 52.037 -0.071 0.000 0.824 70 A CB -0.083 18.880 19.000 -0.062 0.000 1.100 70 A HN 0.804 nan 8.150 nan 0.000 0.516 71 R N 1.541 122.003 120.500 -0.064 0.000 2.856 71 R HA 0.693 5.033 4.340 -0.000 0.000 0.258 71 R C -0.448 175.818 176.300 -0.056 0.000 1.066 71 R CA -0.626 55.441 56.100 -0.055 0.000 1.045 71 R CB 1.921 32.188 30.300 -0.055 0.000 1.178 71 R HN 0.651 nan 8.270 nan 0.000 0.499 72 S N 0.429 116.100 115.700 -0.049 0.000 2.621 72 S HA 0.307 4.776 4.470 -0.000 0.000 0.302 72 S C -0.661 173.906 174.600 -0.054 0.000 1.093 72 S CA -0.682 57.488 58.200 -0.050 0.000 1.017 72 S CB 1.244 64.420 63.200 -0.040 0.000 1.077 72 S HN 0.465 nan 8.310 nan 0.000 0.517 73 N N 1.721 120.385 118.700 -0.060 0.000 2.851 73 N HA 0.378 5.118 4.740 -0.000 0.000 0.248 73 N C -2.383 173.098 175.510 -0.049 0.000 1.221 73 N CA -2.085 50.925 53.050 -0.066 0.000 0.847 73 N CB 1.153 39.580 38.487 -0.099 0.000 1.150 73 N HN 0.152 nan 8.380 nan 0.000 0.507 74 P HA -0.030 nan 4.420 nan 0.000 0.221 74 P C 1.020 178.311 177.300 -0.015 0.000 1.150 74 P CA 0.940 64.027 63.100 -0.022 0.000 0.800 74 P CB 0.667 32.357 31.700 -0.017 0.000 0.787 75 Q N -0.611 119.180 119.800 -0.016 0.000 2.061 75 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 75 Q C 2.062 178.062 176.000 0.000 0.000 0.984 75 Q CA 1.338 57.139 55.803 -0.003 0.000 0.846 75 Q CB -1.406 27.331 28.738 -0.002 0.000 0.902 75 Q HN 0.171 nan 8.270 nan 0.000 0.421 76 L N 0.612 121.820 121.223 -0.024 0.000 2.027 76 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 76 L C 1.283 178.142 176.870 -0.019 0.000 1.074 76 L CA 1.935 56.758 54.840 -0.027 0.000 0.745 76 L CB -0.656 41.360 42.059 -0.072 0.000 0.898 76 L HN 0.155 nan 8.230 nan 0.000 0.433 77 D N -0.242 120.143 120.400 -0.025 0.000 2.221 77 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 77 D C 1.740 178.040 176.300 -0.000 0.000 0.982 77 D CA 0.951 54.939 54.000 -0.019 0.000 0.857 77 D CB -0.160 40.627 40.800 -0.022 0.000 0.934 77 D HN 0.452 nan 8.370 nan 0.000 0.475 78 N N 0.005 118.710 118.700 0.010 0.000 2.250 78 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 78 N C 1.849 177.386 175.510 0.044 0.000 1.017 78 N CA 0.217 53.281 53.050 0.024 0.000 0.866 78 N CB -0.252 38.250 38.487 0.024 0.000 0.985 78 N HN 0.113 nan 8.380 nan 0.000 0.429 79 L N 1.214 122.469 121.223 0.054 0.000 2.017 79 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 79 L C 2.207 179.141 176.870 0.107 0.000 1.073 79 L CA 1.160 56.054 54.840 0.091 0.000 0.745 79 L CB -0.962 41.159 42.059 0.103 0.000 0.894 79 L HN 0.137 nan 8.230 nan 0.000 0.432 80 L N -0.940 120.316 121.223 0.054 0.000 2.127 80 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 80 L C 2.522 179.439 176.870 0.078 0.000 1.089 80 L CA 1.220 56.083 54.840 0.037 0.000 0.757 80 L CB -0.572 41.463 42.059 -0.040 0.000 0.899 80 L HN 0.271 nan 8.230 nan 0.000 0.434 81 K N 0.216 120.650 120.400 0.057 0.000 2.148 81 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 81 K C 1.744 178.385 176.600 0.069 0.000 1.050 81 K CA 1.398 57.715 56.287 0.051 0.000 0.942 81 K CB 0.125 32.644 32.500 0.031 0.000 0.724 81 K HN 0.336 nan 8.250 nan 0.000 0.446 82 S N -0.846 114.905 115.700 0.084 0.000 2.602 82 S HA 0.070 4.539 4.470 -0.000 0.000 0.240 82 S C -0.109 174.544 174.600 0.089 0.000 0.992 82 S CA -0.864 57.379 58.200 0.072 0.000 0.971 82 S CB -0.320 62.912 63.200 0.053 0.000 0.855 82 S HN 0.254 nan 8.310 nan 0.000 0.481 83 Y N 2.741 123.049 120.300 0.013 0.000 2.620 83 Y HA 0.370 4.919 4.550 -0.000 0.000 0.330 83 Y C 0.307 176.226 175.900 0.032 0.000 1.186 83 Y CA 0.386 58.493 58.100 0.011 0.000 1.467 83 Y CB 0.300 38.751 38.460 -0.015 0.000 1.262 83 Y HN 0.464 nan 8.280 nan 0.000 0.550 84 E N 4.713 124.434 120.200 -0.799 0.000 2.366 84 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 84 E C -2.239 174.007 176.600 -0.590 0.000 0.923 84 E CA -0.938 55.159 56.400 -0.504 0.000 0.761 84 E CB 1.323 30.901 29.700 -0.205 0.000 1.231 84 E HN 0.599 nan 8.360 nan 0.000 0.443 85 Y N 2.998 123.091 120.300 -0.345 0.000 2.360 85 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 85 Y C -0.937 174.931 175.900 -0.052 0.000 1.039 85 Y CA -0.599 57.407 58.100 -0.157 0.000 1.109 85 Y CB 1.014 39.502 38.460 0.047 0.000 1.201 85 Y HN 0.407 nan 8.280 nan 0.000 0.458 86 R N 7.194 127.239 120.500 -0.759 0.000 2.437 86 R HA 0.450 4.789 4.340 -0.000 0.000 0.310 86 R C -0.898 174.984 176.300 -0.697 0.000 0.955 86 R CA -0.950 54.840 56.100 -0.517 0.000 0.851 86 R CB 1.771 31.896 30.300 -0.290 0.000 1.161 86 R HN 0.737 nan 8.270 nan 0.000 0.446 87 I N 1.759 122.137 120.570 -0.320 0.000 2.815 87 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 87 I C 1.085 177.114 176.117 -0.146 0.000 1.209 87 I CA 0.724 61.940 61.300 -0.139 0.000 1.431 87 I CB 0.376 38.364 38.000 -0.020 0.000 1.351 87 I HN 0.699 nan 8.210 nan 0.000 0.585 88 G N 4.446 113.199 108.800 -0.078 0.000 2.605 88 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 88 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 88 G C -0.924 173.953 174.900 -0.038 0.000 1.304 88 G CA -0.671 44.383 45.100 -0.076 0.000 0.941 88 G HN 0.362 nan 8.290 nan 0.000 0.475 89 V N 0.871 120.763 119.914 -0.036 0.000 2.617 89 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 89 V C 1.657 177.726 176.094 -0.041 0.000 1.040 89 V CA 2.222 64.511 62.300 -0.019 0.000 1.149 89 V CB 0.480 32.302 31.823 -0.002 0.000 0.914 89 V HN 1.995 nan 8.190 nan 0.000 0.487 90 G N 3.935 112.696 108.800 -0.065 0.000 2.397 90 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.211 90 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.211 90 G C -0.024 174.738 174.900 -0.229 0.000 1.077 90 G CA -0.042 44.961 45.100 -0.161 0.000 0.649 90 G HN 0.675 nan 8.290 nan 0.000 0.511 91 D N 0.967 121.291 120.400 -0.127 0.000 2.478 91 D HA 0.389 5.029 4.640 -0.000 0.000 0.234 91 D C 0.607 176.800 176.300 -0.179 0.000 1.154 91 D CA 0.449 54.367 54.000 -0.137 0.000 0.874 91 D CB 1.396 42.161 40.800 -0.059 0.000 1.198 91 D HN 0.371 nan 8.370 nan 0.000 0.455 92 V N 3.188 122.978 119.914 -0.206 0.000 2.394 92 V HA 0.224 4.344 4.120 -0.000 0.000 0.282 92 V C 0.147 176.181 176.094 -0.100 0.000 1.031 92 V CA -0.890 61.339 62.300 -0.118 0.000 0.881 92 V CB 1.349 33.113 31.823 -0.099 0.000 0.982 92 V HN 0.287 nan 8.190 nan 0.000 0.451 93 L N 4.593 125.801 121.223 -0.025 0.000 2.379 93 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 93 L C 0.002 176.862 176.870 -0.015 0.000 1.084 93 L CA -0.021 54.795 54.840 -0.040 0.000 0.802 93 L CB 1.292 43.344 42.059 -0.012 0.000 1.175 93 L HN 0.644 nan 8.230 nan 0.000 0.448 94 M N 3.132 122.707 119.600 -0.041 0.000 2.023 94 M HA 0.409 4.889 4.480 -0.000 0.000 0.325 94 M C -1.535 174.742 176.300 -0.038 0.000 0.963 94 M CA -0.592 54.691 55.300 -0.030 0.000 0.928 94 M CB 0.812 33.384 32.600 -0.047 0.000 1.429 94 M HN 0.224 nan 8.290 nan 0.000 0.404 95 V N 4.278 124.183 119.914 -0.013 0.000 2.348 95 V HA 0.357 4.476 4.120 -0.000 0.000 0.270 95 V C 0.151 176.220 176.094 -0.042 0.000 1.037 95 V CA -0.314 61.957 62.300 -0.048 0.000 0.872 95 V CB 1.119 32.879 31.823 -0.104 0.000 1.002 95 V HN 0.759 nan 8.190 nan 0.000 0.464 96 T N 4.889 119.372 114.554 -0.119 0.000 2.771 96 T HA 0.541 4.891 4.350 -0.000 0.000 0.281 96 T C -0.232 174.345 174.700 -0.205 0.000 0.982 96 T CA -0.329 61.611 62.100 -0.266 0.000 0.978 96 T CB 1.484 70.022 68.868 -0.551 0.000 0.930 96 T HN 0.362 nan 8.240 nan 0.000 0.447 97 V N 4.090 123.927 119.914 -0.127 0.000 2.325 97 V HA 0.289 4.408 4.120 -0.000 0.000 0.280 97 V C -0.072 176.100 176.094 0.129 0.000 1.016 97 V CA -1.315 61.041 62.300 0.093 0.000 0.818 97 V CB 0.758 32.680 31.823 0.165 0.000 1.019 97 V HN 0.847 nan 8.190 nan 0.000 0.434 98 W N 3.543 124.911 121.300 0.114 0.000 2.257 98 W HA 0.106 4.765 4.660 -0.000 0.000 0.337 98 W C 0.956 177.547 176.519 0.119 0.000 1.321 98 W CA 0.440 57.839 57.345 0.091 0.000 1.267 98 W CB 0.412 29.906 29.460 0.057 0.000 1.187 98 W HN 0.772 nan 8.180 nan 0.000 0.565 99 D N 0.574 121.098 120.400 0.206 0.000 2.981 99 D HA -0.193 4.447 4.640 -0.000 0.000 0.203 99 D C -0.473 175.632 176.300 -0.325 0.000 1.049 99 D CA 1.320 55.306 54.000 -0.023 0.000 1.003 99 D CB -1.360 39.427 40.800 -0.021 0.000 1.085 99 D HN 0.575 nan 8.370 nan 0.000 0.432 100 H N -1.699 117.415 119.070 0.073 0.000 2.429 100 H HA 0.258 4.814 4.556 -0.000 0.000 0.231 100 H C -1.946 173.394 175.328 0.020 0.000 1.416 100 H CA -1.142 54.943 56.048 0.061 0.000 1.443 100 H CB 1.229 31.052 29.762 0.100 0.000 1.591 100 H HN -0.077 nan 8.280 nan 0.000 0.507 101 P HA -0.201 nan 4.420 nan 0.000 0.220 101 P C 1.641 178.956 177.300 0.024 0.000 1.148 101 P CA 1.029 64.134 63.100 0.008 0.000 0.803 101 P CB 0.485 32.178 31.700 -0.011 0.000 0.782 102 E N 0.067 120.303 120.200 0.060 0.000 2.338 102 E HA -0.107 4.242 4.350 -0.000 0.000 0.197 102 E C 1.581 178.195 176.600 0.022 0.000 1.007 102 E CA 1.025 57.455 56.400 0.050 0.000 0.849 102 E CB -0.888 28.863 29.700 0.085 0.000 0.774 102 E HN 0.296 nan 8.360 nan 0.000 0.506 103 L N 0.339 121.592 121.223 0.049 0.000 2.347 103 L HA 0.045 4.385 4.340 -0.000 0.000 0.196 103 L C 2.523 179.397 176.870 0.007 0.000 1.072 103 L CA 1.065 55.903 54.840 -0.003 0.000 0.817 103 L CB -0.641 41.459 42.059 0.067 0.000 1.029 103 L HN 0.008 nan 8.230 nan 0.000 0.478 104 T N -0.365 114.200 114.554 0.019 0.000 2.665 104 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 104 T C 0.956 175.636 174.700 -0.033 0.000 1.035 104 T CA 1.932 64.015 62.100 -0.028 0.000 1.151 104 T CB -0.382 68.427 68.868 -0.098 0.000 0.862 104 T HN 0.414 nan 8.240 nan 0.000 0.438 105 T N -0.648 113.887 114.554 -0.031 0.000 3.317 105 T HA 0.427 4.777 4.350 -0.000 0.000 0.361 105 T C -2.493 172.196 174.700 -0.018 0.000 1.499 105 T CA -1.438 60.645 62.100 -0.029 0.000 1.529 105 T CB 1.533 70.375 68.868 -0.043 0.000 0.997 105 T HN 0.017 nan 8.240 nan 0.000 0.624 106 P HA 0.148 nan 4.420 nan 0.000 0.219 106 P C 1.031 178.323 177.300 -0.013 0.000 1.150 106 P CA 0.523 63.605 63.100 -0.031 0.000 0.814 106 P CB 0.093 31.757 31.700 -0.060 0.000 0.787 107 A N -1.100 121.719 122.820 -0.001 0.000 2.630 107 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 107 A C 0.861 178.477 177.584 0.054 0.000 1.267 107 A CA 0.177 52.224 52.037 0.016 0.000 0.950 107 A CB -0.679 18.326 19.000 0.008 0.000 1.144 107 A HN 0.302 nan 8.150 nan 0.000 0.527 108 G N -0.362 108.467 108.800 0.049 0.000 2.698 108 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.225 108 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.225 108 G C 0.038 174.953 174.900 0.024 0.000 1.345 108 G CA 0.073 45.223 45.100 0.083 0.000 0.871 108 G HN 0.403 nan 8.290 nan 0.000 0.540 109 Q N -0.816 118.927 119.800 -0.095 0.000 2.281 109 Q HA 0.293 4.633 4.340 -0.000 0.000 0.215 109 Q C 1.717 177.536 176.000 -0.301 0.000 0.867 109 Q CA 0.618 56.259 55.803 -0.270 0.000 0.940 109 Q CB 0.601 29.102 28.738 -0.395 0.000 1.111 109 Q HN 0.695 nan 8.270 nan 0.000 0.513 110 Y N 0.621 120.919 120.300 -0.005 0.000 2.397 110 Y HA 0.128 4.677 4.550 -0.000 0.000 0.292 110 Y C 0.996 176.897 175.900 0.001 0.000 1.115 110 Y CA -0.192 57.907 58.100 -0.001 0.000 1.208 110 Y CB 0.208 38.668 38.460 -0.000 0.000 1.046 110 Y HN -0.124 nan 8.280 nan 0.000 0.552 111 R N 1.539 122.145 120.500 0.177 0.000 2.641 111 R HA 0.178 4.518 4.340 -0.000 0.000 0.269 111 R C 0.541 176.878 176.300 0.062 0.000 1.074 111 R CA 0.063 56.225 56.100 0.104 0.000 1.133 111 R CB 0.563 30.915 30.300 0.087 0.000 1.029 111 R HN 0.182 nan 8.270 nan 0.000 0.488 112 S N 0.733 116.465 115.700 0.054 0.000 2.576 112 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 112 S C 1.319 175.939 174.600 0.033 0.000 1.339 112 S CA -0.249 57.973 58.200 0.037 0.000 1.039 112 S CB 1.633 64.856 63.200 0.039 0.000 0.902 112 S HN 0.704 nan 8.310 nan 0.000 0.516 113 A N 2.678 125.507 122.820 0.016 0.000 1.986 113 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 113 A C 2.364 179.966 177.584 0.030 0.000 1.171 113 A CA 2.150 54.194 52.037 0.011 0.000 0.640 113 A CB -1.608 17.387 19.000 -0.009 0.000 0.811 113 A HN 1.241 nan 8.150 nan 0.000 0.451 114 S N -0.257 115.462 115.700 0.032 0.000 2.428 114 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 114 S C 1.043 175.714 174.600 0.119 0.000 1.014 114 S CA 1.107 59.336 58.200 0.047 0.000 0.957 114 S CB -0.287 62.923 63.200 0.016 0.000 0.784 114 S HN 0.522 nan 8.310 nan 0.000 0.499 115 D N 1.757 122.220 120.400 0.105 0.000 2.349 115 D HA 0.075 4.715 4.640 -0.000 0.000 0.215 115 D C 1.285 177.649 176.300 0.106 0.000 1.016 115 D CA 1.175 55.252 54.000 0.128 0.000 0.870 115 D CB 0.159 41.014 40.800 0.092 0.000 0.917 115 D HN 0.694 nan 8.370 nan 0.000 0.524 116 T N -2.974 111.632 114.554 0.088 0.000 3.288 116 T HA 0.450 4.800 4.350 -0.000 0.000 0.293 116 T C 0.803 175.546 174.700 0.071 0.000 1.008 116 T CA -0.565 61.570 62.100 0.059 0.000 0.929 116 T CB 0.636 69.525 68.868 0.035 0.000 1.152 116 T HN -0.032 nan 8.240 nan 0.000 0.517 117 G N 1.048 109.923 108.800 0.124 0.000 2.557 117 G HA2 0.504 4.464 3.960 -0.000 0.000 0.302 117 G HA3 0.504 4.464 3.960 -0.000 0.000 0.302 117 G C -0.613 174.409 174.900 0.204 0.000 1.311 117 G CA -1.010 44.172 45.100 0.135 0.000 1.030 117 G HN 0.408 nan 8.290 nan 0.000 0.509 118 N N 0.347 119.167 118.700 0.199 0.000 2.485 118 N HA 0.125 4.865 4.740 -0.000 0.000 0.243 118 N C -1.050 174.644 175.510 0.306 0.000 0.987 118 N CA -0.347 52.840 53.050 0.229 0.000 0.940 118 N CB 1.421 40.023 38.487 0.192 0.000 1.122 118 N HN 0.319 nan 8.380 nan 0.000 0.509 119 W N 1.420 122.739 121.300 0.031 0.000 2.210 119 W HA 0.093 4.753 4.660 -0.000 0.000 0.330 119 W C 0.475 177.011 176.519 0.029 0.000 1.334 119 W CA -0.532 56.825 57.345 0.022 0.000 1.227 119 W CB 0.291 29.763 29.460 0.021 0.000 1.178 119 W HN 0.104 nan 8.180 nan 0.000 0.560 120 V N 5.775 125.792 119.914 0.172 0.000 2.356 120 V HA 0.057 4.177 4.120 -0.000 0.000 0.258 120 V C 0.397 176.562 176.094 0.118 0.000 1.065 120 V CA -0.764 61.601 62.300 0.108 0.000 0.935 120 V CB -0.945 30.899 31.823 0.035 0.000 1.061 120 V HN 0.485 nan 8.190 nan 0.000 0.484 121 N N 2.434 121.219 118.700 0.141 0.000 2.327 121 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 121 N C 1.576 177.138 175.510 0.087 0.000 1.281 121 N CA 0.281 53.412 53.050 0.136 0.000 0.942 121 N CB 0.388 38.953 38.487 0.129 0.000 1.199 121 N HN 0.673 nan 8.380 nan 0.000 0.532 122 S N -0.176 115.572 115.700 0.080 0.000 2.400 122 S HA -0.216 4.254 4.470 -0.000 0.000 0.232 122 S C 1.071 175.697 174.600 0.044 0.000 1.025 122 S CA 1.566 59.800 58.200 0.056 0.000 0.993 122 S CB -0.451 62.781 63.200 0.054 0.000 0.808 122 S HN 0.782 nan 8.310 nan 0.000 0.478 123 D N 0.688 121.116 120.400 0.047 0.000 2.336 123 D HA 0.233 4.873 4.640 -0.000 0.000 0.229 123 D C 1.310 177.631 176.300 0.035 0.000 1.061 123 D CA 0.519 54.542 54.000 0.038 0.000 0.875 123 D CB -0.837 39.988 40.800 0.041 0.000 0.904 123 D HN 0.633 nan 8.370 nan 0.000 0.525 124 G N 0.118 108.941 108.800 0.037 0.000 2.147 124 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.244 124 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.244 124 G C 0.356 175.275 174.900 0.032 0.000 1.005 124 G CA 0.648 45.764 45.100 0.026 0.000 0.713 124 G HN 0.776 nan 8.290 nan 0.000 0.515 125 T N -1.541 113.044 114.554 0.052 0.000 2.949 125 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 125 T C 0.309 175.061 174.700 0.087 0.000 1.034 125 T CA -0.458 61.677 62.100 0.059 0.000 1.018 125 T CB 2.643 71.552 68.868 0.069 0.000 1.135 125 T HN 1.302 nan 8.240 nan 0.000 0.532 126 I N -1.745 118.878 120.570 0.089 0.000 2.740 126 I HA 0.775 4.945 4.170 -0.000 0.000 0.303 126 I C -0.983 175.226 176.117 0.153 0.000 1.044 126 I CA -1.572 59.808 61.300 0.133 0.000 1.064 126 I CB 1.749 39.821 38.000 0.120 0.000 1.249 126 I HN 0.628 nan 8.210 nan 0.000 0.433 127 F N 4.877 124.863 119.950 0.060 0.000 2.420 127 F HA 0.504 5.031 4.527 -0.000 0.000 0.352 127 F C -1.301 174.538 175.800 0.065 0.000 1.108 127 F CA -0.223 57.798 58.000 0.035 0.000 1.162 127 F CB 0.661 39.648 39.000 -0.022 0.000 1.118 127 F HN 0.489 nan 8.300 nan 0.000 0.510 128 Y N 7.899 127.627 120.300 -0.953 0.000 2.409 128 Y HA 0.497 5.047 4.550 -0.000 0.000 0.343 128 Y C -2.379 172.850 175.900 -1.119 0.000 0.973 128 Y CA -2.850 54.798 58.100 -0.754 0.000 1.064 128 Y CB 1.538 39.770 38.460 -0.381 0.000 1.207 128 Y HN 0.486 nan 8.280 nan 0.000 0.452 129 P HA -0.052 nan 4.420 nan 0.000 0.266 129 P C -0.621 176.174 177.300 -0.842 0.000 1.193 129 P CA 1.071 63.550 63.100 -1.035 0.000 0.770 129 P CB 0.324 31.229 31.700 -1.325 0.000 0.836 130 Y N -0.594 119.454 120.300 -0.421 0.000 2.818 130 Y HA -0.314 4.236 4.550 -0.000 0.000 0.487 130 Y C 1.785 177.337 175.900 -0.579 0.000 1.146 130 Y CA 1.617 59.285 58.100 -0.718 0.000 2.839 130 Y CB -2.640 35.117 38.460 -1.172 0.000 0.893 130 Y HN 0.480 nan 8.280 nan 0.000 0.545 131 I N -1.901 118.543 120.570 -0.209 0.000 3.228 131 I HA 0.541 4.711 4.170 -0.000 0.000 0.279 131 I C 1.614 177.694 176.117 -0.062 0.000 1.221 131 I CA 1.015 62.307 61.300 -0.013 0.000 1.458 131 I CB -0.037 38.005 38.000 0.070 0.000 1.105 131 I HN 0.657 nan 8.210 nan 0.000 0.445 132 G N 2.161 110.803 108.800 -0.263 0.000 2.496 132 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.243 132 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.243 132 G C -0.444 174.333 174.900 -0.205 0.000 1.176 132 G CA -0.137 44.835 45.100 -0.214 0.000 0.940 132 G HN 0.428 nan 8.290 nan 0.000 0.573 133 K N -0.011 120.407 120.400 0.029 0.000 2.298 133 K HA 0.519 4.839 4.320 -0.000 0.000 0.280 133 K C -0.287 176.323 176.600 0.016 0.000 1.032 133 K CA -0.228 56.094 56.287 0.058 0.000 0.958 133 K CB 1.625 34.192 32.500 0.112 0.000 0.978 133 K HN 0.442 nan 8.250 nan 0.000 0.472 134 V N 3.042 122.962 119.914 0.011 0.000 2.540 134 V HA 0.120 4.239 4.120 -0.000 0.000 0.302 134 V C -0.432 175.667 176.094 0.009 0.000 1.035 134 V CA -0.924 61.374 62.300 -0.004 0.000 0.873 134 V CB 1.623 33.424 31.823 -0.036 0.000 0.992 134 V HN 0.661 nan 8.190 nan 0.000 0.428 135 Q N 2.894 122.698 119.800 0.006 0.000 2.288 135 Q HA 0.431 4.771 4.340 -0.000 0.000 0.258 135 Q C 0.232 176.230 176.000 -0.004 0.000 0.957 135 Q CA 0.251 56.058 55.803 0.007 0.000 0.919 135 Q CB 1.542 30.284 28.738 0.006 0.000 1.185 135 Q HN 0.753 nan 8.270 nan 0.000 0.408 136 V N 0.837 120.750 119.914 -0.003 0.000 3.229 136 V HA 0.582 4.701 4.120 -0.000 0.000 0.239 136 V C 0.625 176.706 176.094 -0.021 0.000 1.390 136 V CA 0.174 62.467 62.300 -0.012 0.000 1.231 136 V CB -0.574 31.244 31.823 -0.007 0.000 1.025 136 V HN 0.693 nan 8.190 nan 0.000 0.461 137 A N 1.324 124.133 122.820 -0.018 0.000 2.548 137 A HA 0.478 4.798 4.320 -0.000 0.000 0.247 137 A C 1.639 179.195 177.584 -0.047 0.000 1.067 137 A CA 1.116 53.131 52.037 -0.036 0.000 0.757 137 A CB -0.896 18.089 19.000 -0.024 0.000 0.996 137 A HN 2.219 nan 8.150 nan 0.000 0.504 138 G N 1.899 110.653 108.800 -0.078 0.000 2.195 138 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 138 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 138 G C 0.315 175.169 174.900 -0.076 0.000 0.984 138 G CA 0.685 45.737 45.100 -0.080 0.000 0.633 138 G HN 0.834 nan 8.290 nan 0.000 0.525 139 K N 0.719 121.080 120.400 -0.066 0.000 2.168 139 K HA 0.634 4.954 4.320 -0.000 0.000 0.239 139 K C 0.678 177.251 176.600 -0.045 0.000 0.999 139 K CA 0.056 56.314 56.287 -0.047 0.000 0.900 139 K CB 1.136 33.617 32.500 -0.030 0.000 1.111 139 K HN 0.290 nan 8.250 nan 0.000 0.452 140 T N -2.657 111.884 114.554 -0.022 0.000 2.934 140 T HA 0.154 4.504 4.350 -0.000 0.000 0.283 140 T C 1.428 176.142 174.700 0.023 0.000 1.005 140 T CA -0.831 61.274 62.100 0.009 0.000 1.041 140 T CB 1.195 70.067 68.868 0.007 0.000 1.042 140 T HN 0.355 nan 8.240 nan 0.000 0.505 141 V N -0.154 119.792 119.914 0.053 0.000 2.490 141 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 141 V C 2.382 178.488 176.094 0.021 0.000 1.061 141 V CA 1.835 64.157 62.300 0.036 0.000 1.064 141 V CB -1.675 30.180 31.823 0.053 0.000 0.670 141 V HN 0.867 nan 8.190 nan 0.000 0.461 142 S N -0.021 115.695 115.700 0.026 0.000 2.356 142 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 142 S C 2.013 176.616 174.600 0.005 0.000 1.032 142 S CA 2.057 60.268 58.200 0.018 0.000 1.005 142 S CB -0.401 62.810 63.200 0.020 0.000 0.867 142 S HN 0.736 nan 8.310 nan 0.000 0.449 143 Q N 0.395 120.195 119.800 0.000 0.000 2.030 143 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 143 Q C 2.312 178.302 176.000 -0.016 0.000 0.986 143 Q CA 1.724 57.522 55.803 -0.008 0.000 0.843 143 Q CB -0.407 28.324 28.738 -0.011 0.000 0.904 143 Q HN 0.356 nan 8.270 nan 0.000 0.420 144 V N 0.882 120.784 119.914 -0.020 0.000 2.392 144 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 144 V C 2.291 178.354 176.094 -0.052 0.000 1.059 144 V CA 2.155 64.432 62.300 -0.039 0.000 1.051 144 V CB -0.706 31.091 31.823 -0.042 0.000 0.658 144 V HN 0.359 nan 8.190 nan 0.000 0.455 145 R N -0.103 120.377 120.500 -0.033 0.000 2.096 145 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 145 R C 2.350 178.635 176.300 -0.024 0.000 1.127 145 R CA 1.508 57.591 56.100 -0.029 0.000 0.968 145 R CB -0.156 30.147 30.300 0.004 0.000 0.861 145 R HN 0.520 nan 8.270 nan 0.000 0.440 146 Q N 0.646 120.437 119.800 -0.015 0.000 2.046 146 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 146 Q C 1.695 177.685 176.000 -0.017 0.000 0.975 146 Q CA 1.504 57.301 55.803 -0.010 0.000 0.836 146 Q CB -0.476 28.258 28.738 -0.006 0.000 0.896 146 Q HN 0.408 nan 8.270 nan 0.000 0.428 147 D N 0.865 121.249 120.400 -0.025 0.000 2.123 147 D HA -0.107 4.532 4.640 -0.000 0.000 0.196 147 D C 1.910 178.186 176.300 -0.040 0.000 0.992 147 D CA 0.892 54.876 54.000 -0.027 0.000 0.833 147 D CB -0.136 40.646 40.800 -0.030 0.000 0.954 147 D HN 0.214 nan 8.370 nan 0.000 0.455 148 I N -0.116 120.407 120.570 -0.078 0.000 2.353 148 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 148 I C 2.238 178.319 176.117 -0.060 0.000 1.119 148 I CA 0.910 62.137 61.300 -0.122 0.000 1.417 148 I CB -0.412 37.421 38.000 -0.279 0.000 1.078 148 I HN 0.008 nan 8.210 nan 0.000 0.421 149 T N 0.780 115.313 114.554 -0.034 0.000 2.674 149 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 149 T C 2.139 176.850 174.700 0.019 0.000 1.039 149 T CA 2.037 64.139 62.100 0.004 0.000 1.150 149 T CB -0.349 68.526 68.868 0.011 0.000 0.864 149 T HN 0.497 nan 8.240 nan 0.000 0.427 150 S N 2.211 117.918 115.700 0.012 0.000 2.353 150 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 150 S C 2.063 176.683 174.600 0.033 0.000 1.035 150 S CA 1.023 59.233 58.200 0.017 0.000 1.025 150 S CB -0.487 62.718 63.200 0.009 0.000 0.902 150 S HN 0.420 nan 8.310 nan 0.000 0.440 151 R N 0.281 120.807 120.500 0.043 0.000 2.115 151 R HA 0.152 4.492 4.340 -0.000 0.000 0.230 151 R C 2.055 178.453 176.300 0.163 0.000 1.111 151 R CA 0.841 56.992 56.100 0.085 0.000 0.976 151 R CB -0.449 29.897 30.300 0.076 0.000 0.870 151 R HN 0.274 nan 8.270 nan 0.000 0.445 152 L N 0.500 121.809 121.223 0.144 0.000 2.478 152 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 152 L C 1.545 178.517 176.870 0.171 0.000 1.140 152 L CA 1.672 56.642 54.840 0.216 0.000 0.842 152 L CB -0.348 41.795 42.059 0.139 0.000 0.953 152 L HN 0.059 nan 8.230 nan 0.000 0.452 153 T N -1.546 113.060 114.554 0.086 0.000 2.881 153 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 153 T C 1.789 176.478 174.700 -0.018 0.000 1.068 153 T CA 1.702 63.822 62.100 0.033 0.000 1.131 153 T CB -0.303 68.573 68.868 0.013 0.000 0.871 153 T HN 0.586 nan 8.240 nan 0.000 0.479 154 T N -0.539 113.969 114.554 -0.076 0.000 3.072 154 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 154 T C 1.397 175.825 174.700 -0.454 0.000 1.127 154 T CA 0.651 62.575 62.100 -0.293 0.000 1.107 154 T CB -0.334 68.277 68.868 -0.429 0.000 0.910 154 T HN 0.519 nan 8.240 nan 0.000 0.513 155 Y N 1.010 121.283 120.300 -0.045 0.000 2.581 155 Y HA 0.496 5.046 4.550 -0.000 0.000 0.271 155 Y C 1.003 176.834 175.900 -0.115 0.000 1.100 155 Y CA -0.981 57.049 58.100 -0.117 0.000 1.281 155 Y CB 0.539 38.887 38.460 -0.188 0.000 1.237 155 Y HN 0.347 nan 8.280 nan 0.000 0.514 156 I N -0.670 119.942 120.570 0.069 0.000 2.569 156 I HA 0.485 4.655 4.170 -0.000 0.000 0.296 156 I C -0.627 175.512 176.117 0.036 0.000 1.028 156 I CA -1.075 60.235 61.300 0.017 0.000 1.082 156 I CB 2.395 40.328 38.000 -0.111 0.000 1.264 156 I HN -0.045 nan 8.210 nan 0.000 0.429 157 E N 4.592 124.825 120.200 0.055 0.000 2.257 157 E HA 0.180 4.530 4.350 -0.000 0.000 0.278 157 E C -0.073 176.565 176.600 0.064 0.000 1.049 157 E CA -0.068 56.360 56.400 0.047 0.000 0.876 157 E CB 0.645 30.371 29.700 0.043 0.000 1.035 157 E HN 0.799 nan 8.360 nan 0.000 0.419 158 S N 4.004 119.731 115.700 0.045 0.000 3.477 158 S HA -0.095 4.375 4.470 -0.000 0.000 0.426 158 S C -2.519 172.124 174.600 0.072 0.000 0.874 158 S CA -0.124 58.105 58.200 0.047 0.000 1.341 158 S CB -0.739 62.485 63.200 0.040 0.000 0.917 158 S HN 0.535 nan 8.310 nan 0.000 0.607 159 P HA 0.340 nan 4.420 nan 0.000 0.281 159 P C -0.674 176.693 177.300 0.111 0.000 1.252 159 P CA -0.261 62.895 63.100 0.094 0.000 0.778 159 P CB 0.612 32.353 31.700 0.069 0.000 0.895 160 Q N 2.263 122.170 119.800 0.177 0.000 2.398 160 Q HA 0.411 4.750 4.340 -0.000 0.000 0.251 160 Q C -0.566 175.651 176.000 0.361 0.000 0.999 160 Q CA -0.473 55.452 55.803 0.203 0.000 0.874 160 Q CB 1.348 30.185 28.738 0.165 0.000 1.215 160 Q HN 0.190 nan 8.270 nan 0.000 0.470 161 V N 2.115 122.186 119.914 0.263 0.000 2.680 161 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 161 V C -0.523 175.730 176.094 0.264 0.000 1.052 161 V CA -0.730 61.706 62.300 0.228 0.000 0.908 161 V CB 2.432 34.294 31.823 0.066 0.000 1.001 161 V HN 0.586 nan 8.190 nan 0.000 0.431 162 D N 1.943 122.490 120.400 0.244 0.000 2.523 162 D HA 0.780 5.420 4.640 -0.000 0.000 0.236 162 D C -1.537 174.790 176.300 0.044 0.000 1.094 162 D CA -0.253 53.864 54.000 0.196 0.000 0.942 162 D CB 2.526 43.543 40.800 0.362 0.000 1.447 162 D HN 0.286 nan 8.370 nan 0.000 0.479 163 V N 1.442 121.377 119.914 0.034 0.000 2.777 163 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 163 V C -0.428 175.668 176.094 0.003 0.000 1.112 163 V CA -0.595 61.698 62.300 -0.011 0.000 0.917 163 V CB 1.506 33.308 31.823 -0.035 0.000 1.018 163 V HN 0.781 nan 8.190 nan 0.000 0.426 164 S N 4.418 120.105 115.700 -0.021 0.000 2.794 164 S HA 0.762 5.232 4.470 -0.000 0.000 0.299 164 S C -1.150 173.386 174.600 -0.106 0.000 1.179 164 S CA -0.953 57.229 58.200 -0.030 0.000 0.838 164 S CB 2.043 65.239 63.200 -0.007 0.000 1.206 164 S HN 0.393 nan 8.310 nan 0.000 0.523 165 I N 1.781 122.224 120.570 -0.212 0.000 2.307 165 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 165 I C 1.312 177.190 176.117 -0.398 0.000 1.021 165 I CA -0.648 60.377 61.300 -0.458 0.000 1.224 165 I CB 0.280 37.595 38.000 -1.141 0.000 1.376 165 I HN 0.963 nan 8.210 nan 0.000 0.470 166 A N 5.384 128.057 122.820 -0.245 0.000 2.015 166 A HA 0.363 4.683 4.320 -0.000 0.000 0.219 166 A C 1.078 178.563 177.584 -0.166 0.000 1.163 166 A CA 1.166 53.114 52.037 -0.148 0.000 0.646 166 A CB 0.116 19.074 19.000 -0.070 0.000 0.806 166 A HN 0.794 nan 8.150 nan 0.000 0.448 167 A N -1.175 121.482 122.820 -0.273 0.000 2.456 167 A HA 0.611 4.931 4.320 -0.000 0.000 0.288 167 A C -1.199 176.220 177.584 -0.275 0.000 1.042 167 A CA -0.514 51.408 52.037 -0.192 0.000 0.738 167 A CB 0.355 19.273 19.000 -0.138 0.000 1.266 167 A HN 0.179 nan 8.150 nan 0.000 0.407 168 F N 2.359 122.257 119.950 -0.087 0.000 2.406 168 F HA 0.405 4.932 4.527 -0.000 0.000 0.358 168 F C 1.465 177.236 175.800 -0.049 0.000 1.161 168 F CA 0.084 58.036 58.000 -0.081 0.000 1.185 168 F CB 1.020 39.930 39.000 -0.151 0.000 1.421 168 F HN 0.723 nan 8.300 nan 0.000 0.576 169 R N 0.019 120.562 120.500 0.072 0.000 2.394 169 R HA 0.021 4.360 4.340 -0.000 0.000 0.220 169 R C 1.992 178.304 176.300 0.021 0.000 0.887 169 R CA 0.790 56.896 56.100 0.010 0.000 1.034 169 R CB 0.440 30.677 30.300 -0.106 0.000 1.179 169 R HN 0.580 nan 8.270 nan 0.000 0.561 170 S N 0.328 116.052 115.700 0.040 0.000 2.406 170 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 170 S C 0.795 175.329 174.600 -0.109 0.000 1.030 170 S CA 0.262 58.448 58.200 -0.024 0.000 0.958 170 S CB 0.143 63.324 63.200 -0.033 0.000 0.811 170 S HN 0.133 nan 8.310 nan 0.000 0.489 171 Q N 1.231 121.027 119.800 -0.008 0.000 2.353 171 Q HA 0.688 5.028 4.340 -0.000 0.000 0.268 171 Q C -0.991 175.134 176.000 0.209 0.000 1.045 171 Q CA -0.698 55.090 55.803 -0.025 0.000 0.811 171 Q CB 2.207 30.953 28.738 0.013 0.000 1.305 171 Q HN 0.541 nan 8.270 nan 0.000 0.447 172 K N -0.886 119.745 120.400 0.384 0.000 2.597 172 K HA 0.723 5.043 4.320 -0.000 0.000 0.282 172 K C -1.615 174.870 176.600 -0.190 0.000 0.975 172 K CA -0.794 55.519 56.287 0.044 0.000 0.867 172 K CB 1.288 33.766 32.500 -0.036 0.000 1.465 172 K HN 0.334 nan 8.250 nan 0.000 0.417 173 V N 1.051 120.768 119.914 -0.329 0.000 2.962 173 V HA 0.435 4.555 4.120 -0.000 0.000 0.313 173 V C -1.604 174.187 176.094 -0.505 0.000 1.099 173 V CA -0.899 61.170 62.300 -0.384 0.000 0.971 173 V CB 1.719 33.463 31.823 -0.132 0.000 1.028 173 V HN 0.700 nan 8.190 nan 0.000 0.430 174 Y N 1.552 121.874 120.300 0.037 0.000 2.417 174 Y HA 0.541 5.090 4.550 -0.000 0.000 0.336 174 Y C 0.088 176.024 175.900 0.059 0.000 0.961 174 Y CA -0.918 57.209 58.100 0.045 0.000 1.215 174 Y CB 1.407 39.891 38.460 0.039 0.000 1.120 174 Y HN 0.289 nan 8.280 nan 0.000 0.499 175 V N 4.348 124.357 119.914 0.158 0.000 2.270 175 V HA 0.317 4.436 4.120 -0.000 0.000 0.263 175 V C 0.121 176.297 176.094 0.136 0.000 1.066 175 V CA -0.563 61.810 62.300 0.121 0.000 0.857 175 V CB -0.232 31.627 31.823 0.061 0.000 1.099 175 V HN 0.876 nan 8.190 nan 0.000 0.476 176 T N 0.720 115.386 114.554 0.187 0.000 2.949 176 T HA 0.971 5.321 4.350 -0.000 0.000 0.287 176 T C 0.386 175.194 174.700 0.180 0.000 1.034 176 T CA -0.070 62.151 62.100 0.201 0.000 1.018 176 T CB 2.244 71.264 68.868 0.253 0.000 1.135 176 T HN 1.334 nan 8.240 nan 0.000 0.532 177 G N 0.545 109.429 108.800 0.141 0.000 2.378 177 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.198 177 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.198 177 G C -0.895 173.951 174.900 -0.090 0.000 1.223 177 G CA -0.699 44.340 45.100 -0.102 0.000 1.088 177 G HN 0.716 nan 8.290 nan 0.000 0.530 178 E N 1.160 121.254 120.200 -0.178 0.000 2.392 178 E HA 0.353 4.702 4.350 -0.000 0.000 0.307 178 E C 0.810 177.365 176.600 -0.075 0.000 1.505 178 E CA 0.332 56.671 56.400 -0.101 0.000 1.716 178 E CB 0.148 29.781 29.700 -0.111 0.000 1.450 178 E HN 1.039 nan 8.360 nan 0.000 0.484 179 V N -3.000 116.886 119.914 -0.048 0.000 2.881 179 V HA 0.656 4.776 4.120 -0.000 0.000 0.316 179 V C 1.456 177.539 176.094 -0.018 0.000 1.070 179 V CA -0.474 61.809 62.300 -0.029 0.000 0.976 179 V CB 1.643 33.458 31.823 -0.014 0.000 1.038 179 V HN 0.166 nan 8.190 nan 0.000 0.446 180 A N 2.686 125.495 122.820 -0.018 0.000 1.884 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 180 A C 0.979 178.561 177.584 -0.003 0.000 1.197 180 A CA 2.232 54.260 52.037 -0.014 0.000 0.637 180 A CB -1.086 17.904 19.000 -0.016 0.000 0.827 180 A HN 1.011 nan 8.150 nan 0.000 0.450 181 N N -0.281 118.420 118.700 0.002 0.000 2.623 181 N HA 0.405 5.145 4.740 -0.000 0.000 0.256 181 N C -1.219 174.304 175.510 0.022 0.000 1.045 181 N CA -0.262 52.795 53.050 0.011 0.000 0.863 181 N CB 1.806 40.298 38.487 0.008 0.000 1.182 181 N HN 0.186 nan 8.380 nan 0.000 0.523 182 S N 1.065 116.784 115.700 0.032 0.000 2.585 182 S HA 0.782 5.252 4.470 -0.000 0.000 0.273 182 S C 0.795 175.431 174.600 0.061 0.000 1.339 182 S CA -0.380 57.851 58.200 0.052 0.000 1.028 182 S CB 1.300 64.538 63.200 0.064 0.000 0.906 182 S HN 0.760 nan 8.310 nan 0.000 0.528 183 G N 1.138 109.988 108.800 0.084 0.000 2.352 183 G HA2 0.192 4.152 3.960 -0.000 0.000 0.302 183 G HA3 0.192 4.152 3.960 -0.000 0.000 0.302 183 G C -1.774 173.189 174.900 0.104 0.000 1.370 183 G CA -1.147 44.008 45.100 0.092 0.000 0.918 183 G HN 0.561 nan 8.290 nan 0.000 0.610 184 K N 0.006 120.469 120.400 0.104 0.000 2.219 184 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 184 K C -0.192 176.405 176.600 -0.005 0.000 1.008 184 K CA -0.036 56.278 56.287 0.044 0.000 0.928 184 K CB 0.680 33.211 32.500 0.053 0.000 0.983 184 K HN 0.529 nan 8.250 nan 0.000 0.484 185 Q N 0.461 120.227 119.800 -0.057 0.000 2.271 185 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 185 Q C -1.270 174.688 176.000 -0.070 0.000 1.021 185 Q CA -0.754 55.017 55.803 -0.054 0.000 0.802 185 Q CB 2.203 30.909 28.738 -0.054 0.000 1.282 185 Q HN 0.723 nan 8.270 nan 0.000 0.431 186 A N 3.263 126.047 122.820 -0.061 0.000 2.498 186 A HA 0.227 4.546 4.320 -0.000 0.000 0.239 186 A C 0.091 177.613 177.584 -0.104 0.000 1.068 186 A CA -0.145 51.859 52.037 -0.055 0.000 0.766 186 A CB 0.179 19.148 19.000 -0.051 0.000 1.003 186 A HN 0.613 nan 8.150 nan 0.000 0.497 187 I N 3.172 123.731 120.570 -0.018 0.000 2.396 187 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 187 I C 1.205 177.207 176.117 -0.193 0.000 1.056 187 I CA 0.741 62.047 61.300 0.011 0.000 1.365 187 I CB -0.073 38.051 38.000 0.207 0.000 1.407 187 I HN 0.917 nan 8.210 nan 0.000 0.509 188 T N 2.833 117.097 114.554 -0.484 0.000 2.678 188 T HA 0.283 4.633 4.350 -0.000 0.000 0.260 188 T C 0.983 175.319 174.700 -0.606 0.000 0.932 188 T CA -0.683 60.608 62.100 -1.349 0.000 1.043 188 T CB 0.981 68.873 68.868 -1.627 0.000 1.413 188 T HN 0.536 nan 8.240 nan 0.000 0.568 189 N N 0.040 118.404 118.700 -0.559 0.000 2.461 189 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 189 N C 0.104 175.707 175.510 0.154 0.000 1.134 189 N CA 0.010 53.089 53.050 0.050 0.000 0.878 189 N CB -0.178 38.386 38.487 0.128 0.000 0.972 189 N HN 0.647 nan 8.380 nan 0.000 0.456 190 I N 1.255 121.771 120.570 -0.090 0.000 2.433 190 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 190 I C -2.373 173.462 176.117 -0.470 0.000 1.001 190 I CA -2.389 58.788 61.300 -0.204 0.000 1.119 190 I CB 1.880 39.761 38.000 -0.198 0.000 1.289 190 I HN -0.306 nan 8.210 nan 0.000 0.438 191 P HA 0.045 nan 4.420 nan 0.000 0.267 191 P C -0.897 176.109 177.300 -0.490 0.000 1.201 191 P CA -0.138 62.366 63.100 -0.992 0.000 0.775 191 P CB 0.557 31.803 31.700 -0.757 0.000 0.854 192 L N 2.735 123.717 121.223 -0.400 0.000 2.406 192 L HA 0.456 4.796 4.340 -0.000 0.000 0.270 192 L C -0.127 176.623 176.870 -0.200 0.000 0.982 192 L CA -0.028 54.665 54.840 -0.244 0.000 0.843 192 L CB 1.091 43.035 42.059 -0.192 0.000 1.225 192 L HN 0.460 nan 8.230 nan 0.000 0.412 193 T N 0.640 115.102 114.554 -0.152 0.000 2.948 193 T HA 0.444 4.794 4.350 -0.000 0.000 0.285 193 T C 1.379 176.047 174.700 -0.052 0.000 1.019 193 T CA -0.353 61.688 62.100 -0.100 0.000 1.013 193 T CB 1.305 70.116 68.868 -0.094 0.000 1.117 193 T HN 0.214 nan 8.240 nan 0.000 0.533 194 V N 0.910 120.821 119.914 -0.004 0.000 2.277 194 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 194 V C 2.806 178.900 176.094 -0.000 0.000 1.067 194 V CA 1.998 64.310 62.300 0.019 0.000 1.047 194 V CB -0.969 30.896 31.823 0.071 0.000 0.649 194 V HN 0.793 nan 8.190 nan 0.000 0.447 195 M N -0.555 119.037 119.600 -0.013 0.000 2.108 195 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 195 M C 2.072 178.352 176.300 -0.032 0.000 1.066 195 M CA 1.802 57.090 55.300 -0.020 0.000 1.107 195 M CB -1.226 31.354 32.600 -0.032 0.000 1.356 195 M HN 0.461 nan 8.290 nan 0.000 0.406 196 D N 0.151 120.519 120.400 -0.054 0.000 2.097 196 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 196 D C 1.873 178.142 176.300 -0.052 0.000 0.989 196 D CA 1.648 55.608 54.000 -0.066 0.000 0.827 196 D CB -0.064 40.675 40.800 -0.102 0.000 0.966 196 D HN 0.331 nan 8.370 nan 0.000 0.456 197 A N 1.096 123.889 122.820 -0.044 0.000 1.969 197 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 197 A C 2.207 179.783 177.584 -0.013 0.000 1.169 197 A CA 0.679 52.698 52.037 -0.030 0.000 0.635 197 A CB -0.328 18.659 19.000 -0.022 0.000 0.810 197 A HN 0.109 nan 8.150 nan 0.000 0.445 198 I N 0.649 121.216 120.570 -0.005 0.000 2.252 198 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 198 I C 1.982 178.099 176.117 -0.001 0.000 1.102 198 I CA 1.172 62.475 61.300 0.005 0.000 1.385 198 I CB -1.556 36.456 38.000 0.021 0.000 1.064 198 I HN 0.416 nan 8.210 nan 0.000 0.414 199 N N 1.082 119.776 118.700 -0.009 0.000 2.171 199 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 199 N C 1.852 177.351 175.510 -0.018 0.000 1.021 199 N CA 1.343 54.385 53.050 -0.014 0.000 0.854 199 N CB 0.122 38.598 38.487 -0.019 0.000 0.994 199 N HN 0.272 nan 8.380 nan 0.000 0.426 200 A N 1.002 123.807 122.820 -0.024 0.000 2.121 200 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 200 A C 2.068 179.642 177.584 -0.016 0.000 1.154 200 A CA 1.363 53.384 52.037 -0.026 0.000 0.679 200 A CB -0.253 18.724 19.000 -0.038 0.000 0.795 200 A HN 0.325 nan 8.150 nan 0.000 0.458 201 A N -1.997 120.817 122.820 -0.010 0.000 2.251 201 A HA 0.435 4.755 4.320 -0.000 0.000 0.209 201 A C 1.675 179.256 177.584 -0.005 0.000 1.187 201 A CA 1.112 53.147 52.037 -0.002 0.000 0.823 201 A CB -0.644 18.358 19.000 0.004 0.000 0.846 201 A HN 1.764 nan 8.150 nan 0.000 0.486 202 G N -2.598 106.197 108.800 -0.009 0.000 2.159 202 G HA2 0.290 4.250 3.960 -0.000 0.000 0.227 202 G HA3 0.290 4.250 3.960 -0.000 0.000 0.227 202 G C 1.304 176.196 174.900 -0.015 0.000 0.986 202 G CA 0.370 45.463 45.100 -0.012 0.000 0.651 202 G HN 2.390 nan 8.290 nan 0.000 0.523 203 G N -1.386 107.407 108.800 -0.012 0.000 2.610 203 G HA2 0.164 4.124 3.960 -0.000 0.000 0.304 203 G HA3 0.164 4.124 3.960 -0.000 0.000 0.304 203 G C -0.202 174.686 174.900 -0.019 0.000 1.309 203 G CA -0.312 44.780 45.100 -0.013 0.000 0.906 203 G HN 1.213 nan 8.290 nan 0.000 0.521 204 L N 0.618 121.823 121.223 -0.030 0.000 2.399 204 L HA 0.672 5.012 4.340 -0.000 0.000 0.266 204 L C 1.340 178.168 176.870 -0.069 0.000 1.114 204 L CA -0.288 54.524 54.840 -0.046 0.000 0.804 204 L CB 1.226 43.253 42.059 -0.053 0.000 1.146 204 L HN 1.184 nan 8.230 nan 0.000 0.451 205 A N 1.612 124.390 122.820 -0.069 0.000 2.296 205 A HA 0.576 4.895 4.320 -0.000 0.000 0.264 205 A C 1.127 178.652 177.584 -0.098 0.000 1.097 205 A CA 0.373 52.367 52.037 -0.071 0.000 0.811 205 A CB 0.405 19.371 19.000 -0.056 0.000 1.072 205 A HN 0.928 nan 8.150 nan 0.000 0.495 206 A N 0.520 123.287 122.820 -0.090 0.000 1.834 206 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 206 A C 0.940 178.449 177.584 -0.125 0.000 1.203 206 A CA 1.940 53.912 52.037 -0.108 0.000 0.621 206 A CB -1.009 17.942 19.000 -0.082 0.000 0.841 206 A HN 0.927 nan 8.150 nan 0.000 0.446 207 D N -0.073 120.271 120.400 -0.093 0.000 2.845 207 D HA 0.506 5.146 4.640 -0.000 0.000 0.235 207 D C -0.266 175.986 176.300 -0.079 0.000 1.158 207 D CA 0.406 54.354 54.000 -0.086 0.000 0.990 207 D CB -0.205 40.559 40.800 -0.061 0.000 1.094 207 D HN 0.412 nan 8.370 nan 0.000 0.486 208 A N 0.856 123.615 122.820 -0.101 0.000 2.304 208 A HA 0.357 4.677 4.320 -0.000 0.000 0.323 208 A C -0.068 177.511 177.584 -0.009 0.000 1.195 208 A CA -0.921 51.072 52.037 -0.073 0.000 0.826 208 A CB 0.926 19.878 19.000 -0.080 0.000 1.184 208 A HN 0.202 nan 8.150 nan 0.000 0.496 209 D N 3.804 124.218 120.400 0.023 0.000 2.671 209 D HA 0.001 4.641 4.640 -0.000 0.000 0.228 209 D C 1.082 177.507 176.300 0.208 0.000 1.102 209 D CA -0.479 53.587 54.000 0.110 0.000 1.044 209 D CB -0.103 40.727 40.800 0.050 0.000 1.113 209 D HN 0.621 nan 8.370 nan 0.000 0.480 210 W N 2.459 123.731 121.300 -0.047 0.000 2.721 210 W HA -0.012 4.648 4.660 -0.000 0.000 0.245 210 W C 0.709 177.234 176.519 0.010 0.000 1.276 210 W CA -0.074 57.257 57.345 -0.022 0.000 1.342 210 W CB -0.900 28.557 29.460 -0.004 0.000 1.135 210 W HN 0.215 nan 8.180 nan 0.000 0.654 211 R N 0.584 121.051 120.500 -0.056 0.000 2.276 211 R HA 0.039 4.379 4.340 -0.000 0.000 0.196 211 R C 0.419 176.681 176.300 -0.063 0.000 0.961 211 R CA 0.623 56.604 56.100 -0.198 0.000 1.024 211 R CB -0.096 30.090 30.300 -0.190 0.000 0.940 211 R HN 0.032 nan 8.270 nan 0.000 0.480 212 N N 0.427 119.128 118.700 0.003 0.000 2.553 212 N HA 0.107 4.847 4.740 -0.000 0.000 0.298 212 N C -0.903 174.630 175.510 0.039 0.000 1.596 212 N CA -0.078 52.986 53.050 0.023 0.000 0.910 212 N CB 1.517 40.027 38.487 0.039 0.000 1.336 212 N HN -0.143 nan 8.380 nan 0.000 0.497 213 V N 1.069 121.000 119.914 0.028 0.000 2.740 213 V HA 0.134 4.254 4.120 -0.000 0.000 0.303 213 V C 0.606 176.735 176.094 0.058 0.000 1.054 213 V CA -0.188 62.130 62.300 0.031 0.000 1.106 213 V CB 1.482 33.322 31.823 0.028 0.000 0.957 213 V HN -0.004 nan 8.190 nan 0.000 0.486 214 V N 6.081 126.058 119.914 0.104 0.000 2.326 214 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 214 V C -0.352 175.807 176.094 0.107 0.000 1.015 214 V CA -0.495 61.878 62.300 0.123 0.000 0.823 214 V CB 1.318 33.265 31.823 0.207 0.000 1.009 214 V HN 0.642 nan 8.190 nan 0.000 0.436 215 L N 5.366 126.613 121.223 0.040 0.000 2.257 215 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 215 L C 0.413 177.309 176.870 0.042 0.000 1.044 215 L CA 0.673 55.529 54.840 0.026 0.000 0.810 215 L CB 1.461 43.479 42.059 -0.069 0.000 1.193 215 L HN 0.655 nan 8.230 nan 0.000 0.425 216 T N 4.454 119.056 114.554 0.079 0.000 2.910 216 T HA 0.260 4.610 4.350 -0.000 0.000 0.323 216 T C -0.897 173.877 174.700 0.124 0.000 1.091 216 T CA -0.051 62.094 62.100 0.076 0.000 0.960 216 T CB -0.427 68.476 68.868 0.058 0.000 1.024 216 T HN 0.573 nan 8.240 nan 0.000 0.509 217 H N 3.066 122.139 119.070 0.005 0.000 2.539 217 H HA 0.343 4.899 4.556 -0.000 0.000 0.332 217 H C 0.359 175.680 175.328 -0.012 0.000 1.031 217 H CA -0.736 55.319 56.048 0.011 0.000 1.206 217 H CB 0.189 29.965 29.762 0.023 0.000 1.446 217 H HN 0.691 nan 8.280 nan 0.000 0.496 218 N N 3.864 122.313 118.700 -0.418 0.000 2.696 218 N HA -0.203 4.537 4.740 -0.000 0.000 0.256 218 N C 0.158 175.559 175.510 -0.181 0.000 1.031 218 N CA 0.451 53.284 53.050 -0.362 0.000 0.730 218 N CB -0.820 37.333 38.487 -0.557 0.000 0.894 218 N HN 1.152 nan 8.380 nan 0.000 0.544 219 G N 0.715 109.456 108.800 -0.099 0.000 2.372 219 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.297 219 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.297 219 G C -0.243 174.627 174.900 -0.051 0.000 1.005 219 G CA 1.069 46.133 45.100 -0.059 0.000 1.173 219 G HN 0.628 nan 8.290 nan 0.000 0.511 220 K N 0.474 120.853 120.400 -0.035 0.000 2.619 220 K HA 0.271 4.590 4.320 -0.000 0.000 0.251 220 K C -0.793 175.811 176.600 0.005 0.000 0.987 220 K CA -0.976 55.301 56.287 -0.016 0.000 0.844 220 K CB 1.114 33.601 32.500 -0.021 0.000 1.237 220 K HN 0.059 nan 8.250 nan 0.000 0.447 221 D N 2.440 122.842 120.400 0.005 0.000 2.525 221 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 221 D C -0.597 175.706 176.300 0.005 0.000 1.137 221 D CA 0.956 54.963 54.000 0.012 0.000 0.868 221 D CB 1.139 41.947 40.800 0.013 0.000 1.180 221 D HN 0.403 nan 8.370 nan 0.000 0.465 222 T N 2.272 116.823 114.554 -0.004 0.000 2.991 222 T HA 0.247 4.596 4.350 -0.000 0.000 0.303 222 T C 0.045 174.731 174.700 -0.023 0.000 1.015 222 T CA -0.806 61.273 62.100 -0.034 0.000 1.007 222 T CB 2.083 70.878 68.868 -0.121 0.000 1.034 222 T HN 0.137 nan 8.240 nan 0.000 0.446 223 K N 2.592 122.991 120.400 -0.002 0.000 2.144 223 K HA 0.684 5.004 4.320 -0.000 0.000 0.270 223 K C -0.938 175.673 176.600 0.018 0.000 1.005 223 K CA -0.586 55.709 56.287 0.014 0.000 0.932 223 K CB 0.652 33.164 32.500 0.020 0.000 1.021 223 K HN 0.519 nan 8.250 nan 0.000 0.462 224 I N 2.016 122.598 120.570 0.021 0.000 2.534 224 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 224 I C -0.785 175.332 176.117 -0.001 0.000 1.094 224 I CA -0.545 60.777 61.300 0.037 0.000 1.055 224 I CB 2.103 40.133 38.000 0.050 0.000 1.225 224 I HN 0.471 nan 8.210 nan 0.000 0.435 225 S N 6.629 122.311 115.700 -0.031 0.000 2.420 225 S HA 0.445 4.915 4.470 -0.000 0.000 0.313 225 S C 0.859 175.367 174.600 -0.154 0.000 1.079 225 S CA -0.593 57.541 58.200 -0.110 0.000 1.104 225 S CB 0.575 63.714 63.200 -0.103 0.000 0.969 225 S HN 0.629 nan 8.310 nan 0.000 0.471 226 L N 4.612 125.732 121.223 -0.171 0.000 2.395 226 L HA 0.038 4.378 4.340 -0.000 0.000 0.218 226 L C 2.003 178.664 176.870 -0.348 0.000 1.130 226 L CA 0.635 55.411 54.840 -0.105 0.000 0.826 226 L CB -0.566 41.582 42.059 0.148 0.000 0.941 226 L HN 0.800 nan 8.230 nan 0.000 0.451 227 Y N 1.437 121.108 120.300 -1.048 0.000 2.089 227 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 227 Y C 2.539 178.157 175.900 -0.469 0.000 1.139 227 Y CA 1.419 58.800 58.100 -1.198 0.000 1.123 227 Y CB -0.459 37.238 38.460 -1.273 0.000 0.980 227 Y HN 0.063 nan 8.280 nan 0.000 0.493 228 A N 0.844 123.336 122.820 -0.548 0.000 1.908 228 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 228 A C 2.470 179.858 177.584 -0.327 0.000 1.181 228 A CA 1.920 53.682 52.037 -0.458 0.000 0.627 228 A CB -1.282 17.591 19.000 -0.212 0.000 0.818 228 A HN 0.650 nan 8.150 nan 0.000 0.445 229 L N -1.174 119.912 121.223 -0.227 0.000 1.961 229 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 229 L C 2.861 179.658 176.870 -0.123 0.000 1.075 229 L CA 1.900 56.656 54.840 -0.139 0.000 0.749 229 L CB -0.269 41.744 42.059 -0.077 0.000 0.890 229 L HN 0.441 nan 8.230 nan 0.000 0.433 230 M N -1.362 118.188 119.600 -0.083 0.000 2.156 230 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 230 M C 2.181 178.465 176.300 -0.026 0.000 1.067 230 M CA 1.566 56.862 55.300 -0.008 0.000 1.131 230 M CB -0.270 32.397 32.600 0.112 0.000 1.368 230 M HN 0.330 nan 8.290 nan 0.000 0.416 231 Q N 0.279 120.021 119.800 -0.097 0.000 2.204 231 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 231 Q C 1.581 177.450 176.000 -0.218 0.000 0.946 231 Q CA 0.837 56.578 55.803 -0.104 0.000 0.859 231 Q CB 0.498 29.213 28.738 -0.037 0.000 0.946 231 Q HN 0.161 nan 8.270 nan 0.000 0.474 232 K N -1.223 118.962 120.400 -0.358 0.000 2.348 232 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 232 K C 0.831 177.320 176.600 -0.185 0.000 1.052 232 K CA 0.845 56.949 56.287 -0.304 0.000 1.004 232 K CB 0.978 33.216 32.500 -0.436 0.000 0.873 232 K HN 0.288 nan 8.250 nan 0.000 0.523 233 G N 2.768 111.469 108.800 -0.166 0.000 2.142 233 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.225 233 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.225 233 G C -0.637 174.198 174.900 -0.107 0.000 1.015 233 G CA 0.141 45.174 45.100 -0.112 0.000 0.716 233 G HN 0.278 nan 8.290 nan 0.000 0.508 234 D N 0.657 120.979 120.400 -0.129 0.000 2.453 234 D HA 0.371 5.011 4.640 -0.000 0.000 0.223 234 D C 1.780 178.019 176.300 -0.101 0.000 1.183 234 D CA -0.586 53.348 54.000 -0.110 0.000 0.933 234 D CB -0.155 40.573 40.800 -0.121 0.000 1.038 234 D HN 0.254 nan 8.370 nan 0.000 0.513 235 L N 2.438 123.606 121.223 -0.092 0.000 2.675 235 L HA -0.017 4.323 4.340 -0.000 0.000 0.238 235 L C 1.967 178.762 176.870 -0.124 0.000 1.155 235 L CA 0.218 54.999 54.840 -0.098 0.000 0.881 235 L CB -0.323 41.685 42.059 -0.085 0.000 1.008 235 L HN 0.314 nan 8.230 nan 0.000 0.443 236 T N -0.622 113.864 114.554 -0.113 0.000 2.915 236 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 236 T C 1.849 176.449 174.700 -0.167 0.000 1.071 236 T CA 1.083 63.108 62.100 -0.125 0.000 1.132 236 T CB -0.021 68.802 68.868 -0.075 0.000 0.878 236 T HN 0.335 nan 8.240 nan 0.000 0.479 237 Q N 0.883 120.615 119.800 -0.114 0.000 2.451 237 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 237 Q C 0.674 176.640 176.000 -0.057 0.000 0.947 237 Q CA 0.194 55.977 55.803 -0.034 0.000 0.937 237 Q CB -0.237 28.487 28.738 -0.023 0.000 1.025 237 Q HN 0.344 nan 8.270 nan 0.000 0.511 238 N N 0.774 119.352 118.700 -0.203 0.000 2.498 238 N HA 0.137 4.876 4.740 -0.000 0.000 0.287 238 N C -1.384 173.891 175.510 -0.391 0.000 1.097 238 N CA -0.008 52.944 53.050 -0.162 0.000 0.973 238 N CB 0.533 38.951 38.487 -0.115 0.000 1.153 238 N HN -0.018 nan 8.380 nan 0.000 0.472 239 H N 0.518 119.570 119.070 -0.030 0.000 2.894 239 H HA 0.371 4.927 4.556 -0.000 0.000 0.367 239 H C -0.910 174.384 175.328 -0.057 0.000 1.144 239 H CA -0.799 55.235 56.048 -0.023 0.000 1.180 239 H CB 1.400 31.159 29.762 -0.005 0.000 1.758 239 H HN 0.369 nan 8.280 nan 0.000 0.541 240 L N 3.128 124.378 121.223 0.044 0.000 2.380 240 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 240 L C -1.058 175.720 176.870 -0.154 0.000 1.138 240 L CA 0.077 54.852 54.840 -0.110 0.000 0.832 240 L CB 0.117 42.077 42.059 -0.164 0.000 1.124 240 L HN 0.507 nan 8.230 nan 0.000 0.454 241 L N 6.032 127.119 121.223 -0.227 0.000 2.307 241 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 241 L C -0.773 175.924 176.870 -0.289 0.000 1.051 241 L CA -0.516 54.233 54.840 -0.151 0.000 0.804 241 L CB 0.831 42.844 42.059 -0.077 0.000 1.197 241 L HN 0.582 nan 8.230 nan 0.000 0.431 242 Y N -0.015 120.278 120.300 -0.012 0.000 2.631 242 Y HA 0.300 4.849 4.550 -0.000 0.000 0.328 242 Y C 0.554 176.528 175.900 0.122 0.000 1.118 242 Y CA -0.766 57.386 58.100 0.088 0.000 1.206 242 Y CB 0.872 39.405 38.460 0.122 0.000 1.337 242 Y HN 0.455 nan 8.280 nan 0.000 0.515 243 H N 0.337 119.550 119.070 0.238 0.000 2.964 243 H HA 0.201 4.756 4.556 -0.000 0.000 0.328 243 H C 0.890 176.303 175.328 0.142 0.000 1.030 243 H CA 1.580 57.707 56.048 0.132 0.000 1.445 243 H CB 0.335 30.166 29.762 0.115 0.000 1.449 243 H HN 0.929 nan 8.280 nan 0.000 0.581 244 G N 4.507 113.008 108.800 -0.499 0.000 2.254 244 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 244 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 244 G C 0.013 174.913 174.900 -0.001 0.000 1.003 244 G CA 0.137 45.040 45.100 -0.328 0.000 0.622 244 G HN 0.675 nan 8.290 nan 0.000 0.507 245 D N 0.813 121.244 120.400 0.052 0.000 2.515 245 D HA 0.378 5.018 4.640 -0.000 0.000 0.232 245 D C 0.873 177.265 176.300 0.154 0.000 1.157 245 D CA 0.702 54.781 54.000 0.132 0.000 0.871 245 D CB 0.560 41.443 40.800 0.139 0.000 1.200 245 D HN 0.479 nan 8.370 nan 0.000 0.466 246 I N 1.504 122.175 120.570 0.169 0.000 2.436 246 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 246 I C -0.682 175.532 176.117 0.161 0.000 1.010 246 I CA -1.009 60.411 61.300 0.200 0.000 1.098 246 I CB 1.704 39.806 38.000 0.169 0.000 1.266 246 I HN 0.017 nan 8.210 nan 0.000 0.434 247 L N 7.426 128.751 121.223 0.170 0.000 2.318 247 L HA 0.493 4.833 4.340 -0.000 0.000 0.277 247 L C -1.354 175.638 176.870 0.202 0.000 1.008 247 L CA -0.219 54.708 54.840 0.145 0.000 0.846 247 L CB 0.909 43.022 42.059 0.089 0.000 1.220 247 L HN 0.396 nan 8.230 nan 0.000 0.423 248 F N 6.036 126.015 119.950 0.049 0.000 2.427 248 F HA 0.654 5.181 4.527 -0.000 0.000 0.346 248 F C -0.690 175.139 175.800 0.047 0.000 1.120 248 F CA -0.826 57.202 58.000 0.046 0.000 1.033 248 F CB 1.018 40.041 39.000 0.039 0.000 1.126 248 F HN 0.296 nan 8.300 nan 0.000 0.462 249 I N 8.813 128.945 120.570 -0.730 0.000 2.330 249 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 249 I C -2.283 173.258 176.117 -0.960 0.000 1.025 249 I CA -2.370 58.579 61.300 -0.585 0.000 1.197 249 I CB 0.810 38.656 38.000 -0.257 0.000 1.358 249 I HN 0.425 nan 8.210 nan 0.000 0.467 250 P HA 0.195 nan 4.420 nan 0.000 0.272 250 P C -0.384 176.817 177.300 -0.165 0.000 1.230 250 P CA -0.378 62.510 63.100 -0.355 0.000 0.788 250 P CB 0.561 32.252 31.700 -0.015 0.000 0.949 251 S N 0.780 116.454 115.700 -0.043 0.000 2.681 251 S HA 0.169 4.638 4.470 -0.000 0.000 0.270 251 S C 0.952 175.549 174.600 -0.004 0.000 1.209 251 S CA -0.536 57.651 58.200 -0.021 0.000 0.988 251 S CB 0.059 63.265 63.200 0.011 0.000 1.006 251 S HN 0.503 nan 8.310 nan 0.000 0.558 252 N N -0.111 118.577 118.700 -0.019 0.000 2.515 252 N HA -0.025 4.715 4.740 -0.000 0.000 0.191 252 N C 0.113 175.600 175.510 -0.039 0.000 1.182 252 N CA 0.294 53.326 53.050 -0.029 0.000 0.879 252 N CB -0.574 37.885 38.487 -0.046 0.000 0.984 252 N HN 0.520 nan 8.380 nan 0.000 0.453 253 D N 1.048 121.442 120.400 -0.009 0.000 2.221 253 D HA -0.151 4.488 4.640 -0.000 0.000 0.204 253 D C 0.234 176.528 176.300 -0.010 0.000 0.982 253 D CA 1.231 55.231 54.000 0.001 0.000 0.857 253 D CB -0.156 40.669 40.800 0.041 0.000 0.934 253 D HN 0.631 nan 8.370 nan 0.000 0.475 254 D N -0.705 119.696 120.400 0.002 0.000 2.463 254 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 254 D C 0.425 176.653 176.300 -0.120 0.000 1.174 254 D CA -0.124 53.878 54.000 0.005 0.000 0.829 254 D CB -0.588 40.291 40.800 0.132 0.000 0.993 254 D HN 0.154 nan 8.370 nan 0.000 0.497 255 L N 0.577 121.702 121.223 -0.163 0.000 2.956 255 L HA 0.246 4.586 4.340 -0.000 0.000 0.232 255 L C 0.182 176.854 176.870 -0.329 0.000 1.291 255 L CA -0.463 54.255 54.840 -0.202 0.000 1.122 255 L CB 0.093 42.084 42.059 -0.112 0.000 1.461 255 L HN -0.197 nan 8.230 nan 0.000 0.470 256 K N 1.168 121.216 120.400 -0.586 0.000 2.174 256 K HA 0.580 4.900 4.320 -0.000 0.000 0.275 256 K C -0.511 175.615 176.600 -0.790 0.000 1.015 256 K CA -0.421 55.424 56.287 -0.737 0.000 0.933 256 K CB 2.831 34.746 32.500 -0.974 0.000 1.025 256 K HN -0.067 nan 8.250 nan 0.000 0.463 257 V N 4.127 123.574 119.914 -0.777 0.000 2.668 257 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 257 V C -1.280 174.469 176.094 -0.576 0.000 1.071 257 V CA -0.900 61.050 62.300 -0.584 0.000 0.894 257 V CB 1.235 32.904 31.823 -0.257 0.000 1.008 257 V HN 0.504 nan 8.190 nan 0.000 0.425 258 F N 3.839 123.815 119.950 0.044 0.000 2.427 258 F HA 0.669 5.196 4.527 -0.000 0.000 0.346 258 F C 0.124 175.975 175.800 0.085 0.000 1.120 258 F CA -1.069 56.971 58.000 0.065 0.000 1.033 258 F CB 1.753 40.806 39.000 0.088 0.000 1.126 258 F HN 0.166 nan 8.300 nan 0.000 0.462 259 V N 5.232 125.284 119.914 0.229 0.000 2.326 259 V HA 0.490 4.610 4.120 -0.000 0.000 0.281 259 V C -0.060 176.132 176.094 0.162 0.000 1.015 259 V CA -0.549 61.851 62.300 0.167 0.000 0.823 259 V CB 0.788 32.667 31.823 0.094 0.000 1.009 259 V HN 0.791 nan 8.190 nan 0.000 0.436 260 M N 2.870 122.587 119.600 0.194 0.000 2.690 260 M HA 0.886 5.366 4.480 -0.000 0.000 0.302 260 M C 0.756 177.133 176.300 0.129 0.000 1.234 260 M CA 0.017 55.430 55.300 0.189 0.000 0.853 260 M CB 2.475 35.220 32.600 0.242 0.000 1.748 260 M HN 0.833 nan 8.290 nan 0.000 0.469 261 G N 1.082 109.927 108.800 0.076 0.000 2.594 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 261 G C -0.826 173.988 174.900 -0.144 0.000 1.163 261 G CA -0.536 44.468 45.100 -0.161 0.000 1.074 261 G HN 0.647 nan 8.290 nan 0.000 0.589 262 E N 1.094 121.147 120.200 -0.245 0.000 2.110 262 E HA 0.482 4.832 4.350 -0.000 0.000 0.300 262 E C 0.320 176.869 176.600 -0.085 0.000 1.278 262 E CA 0.367 56.694 56.400 -0.122 0.000 1.365 262 E CB 0.082 29.712 29.700 -0.116 0.000 1.283 262 E HN 1.280 nan 8.360 nan 0.000 0.490 263 V N -1.077 118.806 119.914 -0.051 0.000 2.962 263 V HA 0.657 4.777 4.120 -0.000 0.000 0.313 263 V C 1.497 177.586 176.094 -0.009 0.000 1.099 263 V CA -0.499 61.785 62.300 -0.027 0.000 0.971 263 V CB 1.455 33.269 31.823 -0.016 0.000 1.028 263 V HN 0.251 nan 8.190 nan 0.000 0.430 264 G N 1.115 109.912 108.800 -0.005 0.000 2.545 264 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.222 264 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.222 264 G C 0.601 175.505 174.900 0.007 0.000 1.126 264 G CA 1.606 46.706 45.100 0.000 0.000 0.754 264 G HN 0.880 nan 8.290 nan 0.000 0.583 265 K N -0.249 120.158 120.400 0.012 0.000 2.651 265 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 265 K C -0.842 175.777 176.600 0.032 0.000 1.017 265 K CA -0.391 55.908 56.287 0.020 0.000 0.897 265 K CB 1.138 33.649 32.500 0.018 0.000 1.262 265 K HN 0.121 nan 8.250 nan 0.000 0.460 266 Q N 1.895 121.719 119.800 0.040 0.000 2.271 266 Q HA 0.185 4.525 4.340 -0.000 0.000 0.273 266 Q C -0.740 175.304 176.000 0.072 0.000 1.051 266 Q CA 0.386 56.226 55.803 0.062 0.000 0.901 266 Q CB 1.165 29.943 28.738 0.067 0.000 1.174 266 Q HN 0.419 nan 8.270 nan 0.000 0.385 267 S N 1.102 116.857 115.700 0.092 0.000 2.595 267 S HA 0.476 4.945 4.470 -0.000 0.000 0.281 267 S C -0.734 173.955 174.600 0.149 0.000 1.117 267 S CA -0.764 57.492 58.200 0.093 0.000 0.873 267 S CB 2.135 65.369 63.200 0.057 0.000 1.108 267 S HN 0.450 nan 8.310 nan 0.000 0.477 268 T N 2.523 117.165 114.554 0.147 0.000 2.795 268 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 268 T C -0.482 174.228 174.700 0.016 0.000 0.980 268 T CA -0.358 61.844 62.100 0.170 0.000 1.012 268 T CB 0.199 69.216 68.868 0.248 0.000 0.936 268 T HN 0.305 nan 8.240 nan 0.000 0.457 269 L N 2.548 123.711 121.223 -0.099 0.000 2.303 269 L HA 0.653 4.992 4.340 -0.000 0.000 0.266 269 L C 0.039 176.805 176.870 -0.174 0.000 1.011 269 L CA -1.147 53.626 54.840 -0.112 0.000 0.818 269 L CB 1.845 43.846 42.059 -0.096 0.000 1.326 269 L HN 0.366 nan 8.230 nan 0.000 0.435 270 K N 1.940 122.263 120.400 -0.127 0.000 2.426 270 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 270 K C -1.104 175.430 176.600 -0.110 0.000 0.936 270 K CA -0.629 55.577 56.287 -0.135 0.000 0.801 270 K CB 2.485 34.926 32.500 -0.098 0.000 1.139 270 K HN 0.514 nan 8.250 nan 0.000 0.424 271 M N 3.104 122.633 119.600 -0.119 0.000 2.239 271 M HA -0.028 4.452 4.480 -0.000 0.000 0.348 271 M C 0.554 176.815 176.300 -0.066 0.000 1.239 271 M CA 0.117 55.364 55.300 -0.089 0.000 1.114 271 M CB 0.096 32.643 32.600 -0.089 0.000 1.641 271 M HN 0.651 nan 8.290 nan 0.000 0.453 272 D N 2.736 123.101 120.400 -0.058 0.000 2.469 272 D HA 0.129 4.768 4.640 -0.000 0.000 0.278 272 D C 0.725 177.004 176.300 -0.036 0.000 1.231 272 D CA -0.199 53.764 54.000 -0.062 0.000 1.075 272 D CB 0.397 41.156 40.800 -0.068 0.000 1.121 272 D HN 0.459 nan 8.370 nan 0.000 0.571 273 R N -1.143 119.312 120.500 -0.076 0.000 2.189 273 R HA -0.027 4.312 4.340 -0.000 0.000 0.223 273 R C 1.878 178.288 176.300 0.183 0.000 1.092 273 R CA 1.336 57.423 56.100 -0.021 0.000 0.989 273 R CB -0.166 29.878 30.300 -0.426 0.000 0.876 273 R HN 0.576 nan 8.270 nan 0.000 0.457 274 S N -1.052 114.675 115.700 0.043 0.000 2.593 274 S HA 0.254 4.723 4.470 -0.000 0.000 0.217 274 S C 1.012 175.578 174.600 -0.057 0.000 0.966 274 S CA -0.009 58.193 58.200 0.003 0.000 0.914 274 S CB 0.466 63.660 63.200 -0.010 0.000 0.776 274 S HN 0.508 nan 8.310 nan 0.000 0.523 275 G N 0.976 109.751 108.800 -0.041 0.000 2.527 275 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.227 275 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.227 275 G C -0.692 174.167 174.900 -0.069 0.000 1.291 275 G CA -0.145 44.911 45.100 -0.073 0.000 0.904 275 G HN 0.741 nan 8.290 nan 0.000 0.577 276 M N 0.853 120.404 119.600 -0.081 0.000 2.322 276 M HA 0.568 5.048 4.480 -0.000 0.000 0.285 276 M C 0.195 176.457 176.300 -0.063 0.000 1.119 276 M CA -0.003 55.258 55.300 -0.065 0.000 0.953 276 M CB 2.140 34.700 32.600 -0.066 0.000 1.701 276 M HN 1.390 nan 8.290 nan 0.000 0.479 277 T N 0.879 115.413 114.554 -0.034 0.000 2.934 277 T HA 0.350 4.700 4.350 -0.000 0.000 0.283 277 T C 0.780 175.506 174.700 0.043 0.000 1.005 277 T CA -0.961 61.136 62.100 -0.004 0.000 1.041 277 T CB 1.402 70.273 68.868 0.005 0.000 1.042 277 T HN 0.712 nan 8.240 nan 0.000 0.505 278 L N 2.047 123.344 121.223 0.123 0.000 2.021 278 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 278 L C 2.734 179.640 176.870 0.059 0.000 1.074 278 L CA 2.672 57.591 54.840 0.132 0.000 0.760 278 L CB -1.500 40.663 42.059 0.173 0.000 0.889 278 L HN 0.954 nan 8.230 nan 0.000 0.433 279 A N -0.914 121.932 122.820 0.044 0.000 1.908 279 A HA -0.314 4.005 4.320 -0.000 0.000 0.218 279 A C 2.348 179.939 177.584 0.012 0.000 1.181 279 A CA 2.008 54.056 52.037 0.019 0.000 0.627 279 A CB -0.802 18.206 19.000 0.014 0.000 0.818 279 A HN 0.678 nan 8.150 nan 0.000 0.445 280 E N -0.297 119.909 120.200 0.009 0.000 2.106 280 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 280 E C 2.089 178.689 176.600 0.000 0.000 0.984 280 E CA 0.912 57.312 56.400 -0.001 0.000 0.806 280 E CB -0.271 29.422 29.700 -0.011 0.000 0.750 280 E HN 0.536 nan 8.360 nan 0.000 0.458 281 A N 0.988 123.814 122.820 0.010 0.000 1.908 281 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 281 A C 2.151 179.746 177.584 0.018 0.000 1.181 281 A CA 1.324 53.370 52.037 0.015 0.000 0.627 281 A CB -0.627 18.394 19.000 0.036 0.000 0.818 281 A HN 0.307 nan 8.150 nan 0.000 0.445 282 L N -0.913 120.320 121.223 0.017 0.000 2.005 282 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 282 L C 2.882 179.754 176.870 0.004 0.000 1.072 282 L CA 1.134 55.980 54.840 0.010 0.000 0.744 282 L CB -0.932 41.129 42.059 0.003 0.000 0.895 282 L HN 0.451 nan 8.230 nan 0.000 0.433 283 G N -0.201 108.600 108.800 0.001 0.000 2.450 283 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.220 283 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.220 283 G C 1.381 176.280 174.900 -0.002 0.000 1.130 283 G CA 0.751 45.850 45.100 -0.002 0.000 0.760 283 G HN 0.303 nan 8.290 nan 0.000 0.557 284 N N 1.033 119.732 118.700 -0.002 0.000 2.331 284 N HA 0.009 4.749 4.740 -0.000 0.000 0.180 284 N C 2.020 177.532 175.510 0.004 0.000 1.019 284 N CA 0.930 53.978 53.050 -0.003 0.000 0.881 284 N CB -0.251 38.231 38.487 -0.008 0.000 0.972 284 N HN 0.295 nan 8.380 nan 0.000 0.435 285 A N 0.455 123.281 122.820 0.009 0.000 2.291 285 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 285 A C 0.242 177.831 177.584 0.008 0.000 1.262 285 A CA -0.026 52.019 52.037 0.014 0.000 0.867 285 A CB -0.484 18.528 19.000 0.020 0.000 0.888 285 A HN 0.302 nan 8.150 nan 0.000 0.487 286 E N -2.197 118.005 120.200 0.003 0.000 2.868 286 E HA -0.171 4.179 4.350 -0.000 0.000 0.278 286 E C 0.626 177.225 176.600 -0.002 0.000 1.009 286 E CA 0.505 56.905 56.400 0.001 0.000 0.856 286 E CB -2.057 27.644 29.700 0.002 0.000 1.428 286 E HN 1.877 nan 8.360 nan 0.000 0.423 287 G N -0.329 108.470 108.800 -0.003 0.000 2.781 287 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.683 287 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.683 287 G C -0.096 174.797 174.900 -0.011 0.000 1.390 287 G CA -0.434 44.662 45.100 -0.007 0.000 0.850 287 G HN 0.251 nan 8.290 nan 0.000 0.557 288 I N 0.872 121.432 120.570 -0.017 0.000 2.587 288 I HA 0.174 4.343 4.170 -0.000 0.000 0.284 288 I C 1.527 177.631 176.117 -0.022 0.000 1.134 288 I CA 0.288 61.573 61.300 -0.026 0.000 1.410 288 I CB 1.069 39.051 38.000 -0.030 0.000 1.392 288 I HN 0.578 nan 8.210 nan 0.000 0.545 289 S N 6.056 121.741 115.700 -0.024 0.000 2.973 289 S HA -0.084 4.386 4.470 -0.000 0.000 0.357 289 S C 1.290 175.880 174.600 -0.016 0.000 1.159 289 S CA -0.254 57.936 58.200 -0.018 0.000 1.423 289 S CB -0.068 63.121 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.888 122.681 119.800 -0.012 0.000 2.541 290 Q HA -0.058 4.282 4.340 -0.000 0.000 0.215 290 Q C 0.627 176.623 176.000 -0.007 0.000 0.977 290 Q CA 0.937 56.734 55.803 -0.010 0.000 0.934 290 Q CB 0.129 28.862 28.738 -0.008 0.000 0.988 290 Q HN 0.746 nan 8.270 nan 0.000 0.521 291 E N -1.538 118.658 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.528 4.350 -0.000 0.000 0.214 291 E C 0.763 177.362 176.600 -0.002 0.000 0.979 291 E CA 0.176 56.574 56.400 -0.003 0.000 1.002 291 E CB 0.656 30.355 29.700 -0.002 0.000 1.048 291 E HN 0.187 nan 8.360 nan 0.000 0.488 292 M N -0.723 118.875 119.600 -0.004 0.000 2.204 292 M HA 0.135 4.615 4.480 -0.000 0.000 0.407 292 M C -0.053 176.244 176.300 -0.004 0.000 0.920 292 M CA -0.142 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.183 33.782 32.600 -0.001 0.000 2.010 292 M HN -0.040 nan 8.290 nan 0.000 0.674 293 S N 0.512 116.206 115.700 -0.010 0.000 2.523 293 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 293 S C -0.278 174.320 174.600 -0.004 0.000 1.281 293 S CA -0.483 57.708 58.200 -0.016 0.000 1.050 293 S CB 1.044 64.229 63.200 -0.026 0.000 0.937 293 S HN 0.186 nan 8.310 nan 0.000 0.492 294 D N 2.683 123.087 120.400 0.006 0.000 2.470 294 D HA 0.413 5.053 4.640 -0.000 0.000 0.226 294 D C 1.209 177.516 176.300 0.010 0.000 1.196 294 D CA -0.178 53.835 54.000 0.022 0.000 0.979 294 D CB 0.350 41.183 40.800 0.055 0.000 1.059 294 D HN 0.665 nan 8.370 nan 0.000 0.515 295 A N 2.619 125.435 122.820 -0.006 0.000 2.076 295 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 295 A C 1.908 179.469 177.584 -0.039 0.000 1.160 295 A CA 1.778 53.800 52.037 -0.025 0.000 0.653 295 A CB -0.669 18.317 19.000 -0.023 0.000 0.801 295 A HN 0.570 nan 8.150 nan 0.000 0.455 296 T N -3.206 111.336 114.554 -0.020 0.000 3.361 296 T HA 0.352 4.702 4.350 -0.000 0.000 0.251 296 T C 0.695 175.366 174.700 -0.048 0.000 1.131 296 T CA 0.546 62.626 62.100 -0.035 0.000 1.001 296 T CB -0.217 68.651 68.868 -0.001 0.000 1.003 296 T HN 0.588 nan 8.240 nan 0.000 0.558 297 G N 1.229 110.006 108.800 -0.037 0.000 4.566 297 G HA2 0.556 4.516 3.960 -0.000 0.000 0.307 297 G HA3 0.556 4.516 3.960 -0.000 0.000 0.307 297 G C -0.481 174.391 174.900 -0.045 0.000 1.383 297 G CA -0.665 44.462 45.100 0.045 0.000 0.910 297 G HN 0.560 nan 8.290 nan 0.000 0.538 298 I N 1.140 121.507 120.570 -0.339 0.000 2.355 298 I HA 0.509 4.678 4.170 -0.000 0.000 0.288 298 I C -0.846 175.031 176.117 -0.400 0.000 0.999 298 I CA -0.712 60.462 61.300 -0.211 0.000 1.163 298 I CB 1.380 39.285 38.000 -0.159 0.000 1.316 298 I HN 0.084 nan 8.210 nan 0.000 0.454 299 F N 5.150 125.164 119.950 0.107 0.000 2.546 299 F HA 0.585 5.112 4.527 -0.000 0.000 0.320 299 F C -0.155 175.745 175.800 0.166 0.000 1.076 299 F CA -0.949 57.138 58.000 0.144 0.000 0.928 299 F CB 2.109 41.229 39.000 0.200 0.000 1.189 299 F HN -0.058 nan 8.300 nan 0.000 0.465 300 V N 3.458 123.602 119.914 0.382 0.000 2.357 300 V HA 0.294 4.413 4.120 -0.000 0.000 0.281 300 V C -0.769 175.596 176.094 0.451 0.000 1.015 300 V CA -0.789 61.740 62.300 0.382 0.000 0.827 300 V CB 1.414 33.448 31.823 0.352 0.000 1.018 300 V HN 0.511 nan 8.190 nan 0.000 0.432 301 V N 5.652 125.776 119.914 0.349 0.000 2.353 301 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 301 V C 0.429 176.691 176.094 0.279 0.000 1.049 301 V CA -0.382 62.084 62.300 0.277 0.000 0.896 301 V CB 0.674 32.611 31.823 0.189 0.000 1.025 301 V HN 0.817 nan 8.190 nan 0.000 0.475 302 R N 4.458 125.141 120.500 0.304 0.000 2.275 302 R HA 0.327 4.667 4.340 -0.000 0.000 0.326 302 R C 0.159 176.576 176.300 0.194 0.000 0.973 302 R CA -0.463 55.801 56.100 0.272 0.000 0.854 302 R CB 0.873 31.388 30.300 0.358 0.000 1.156 302 R HN 0.830 nan 8.270 nan 0.000 0.487 303 Q N 3.594 123.488 119.800 0.157 0.000 2.386 303 Q HA -0.000 4.340 4.340 -0.000 0.000 0.282 303 Q C -1.166 174.890 176.000 0.093 0.000 1.050 303 Q CA 0.222 56.088 55.803 0.105 0.000 0.918 303 Q CB 0.733 29.520 28.738 0.081 0.000 1.266 303 Q HN 0.527 nan 8.270 nan 0.000 0.423 304 L N 3.023 124.287 121.223 0.069 0.000 2.279 304 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 304 L C -1.393 175.499 176.870 0.037 0.000 1.019 304 L CA -0.362 54.514 54.840 0.060 0.000 0.823 304 L CB 2.160 44.258 42.059 0.065 0.000 1.358 304 L HN 0.707 nan 8.230 nan 0.000 0.432 305 K N 0.872 121.291 120.400 0.032 0.000 2.542 305 K HA 0.575 4.894 4.320 -0.000 0.000 0.259 305 K C -0.306 176.305 176.600 0.019 0.000 0.932 305 K CA -0.259 56.040 56.287 0.019 0.000 0.820 305 K CB 1.912 34.420 32.500 0.014 0.000 1.345 305 K HN 0.834 nan 8.250 nan 0.000 0.432 306 G N 1.771 110.579 108.800 0.013 0.000 2.137 306 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.237 306 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.237 306 G C -0.205 174.705 174.900 0.017 0.000 1.002 306 G CA 0.443 45.551 45.100 0.013 0.000 0.702 306 G HN 0.649 nan 8.290 nan 0.000 0.515 307 D N -0.941 119.471 120.400 0.020 0.000 2.357 307 D HA 0.517 5.156 4.640 -0.000 0.000 0.242 307 D C 1.698 178.009 176.300 0.018 0.000 1.153 307 D CA -0.564 53.450 54.000 0.024 0.000 0.918 307 D CB 0.601 41.418 40.800 0.028 0.000 1.181 307 D HN 0.040 nan 8.370 nan 0.000 0.435 308 R N 0.327 120.839 120.500 0.020 0.000 2.123 308 R HA 0.024 4.364 4.340 -0.000 0.000 0.209 308 R C 1.927 178.236 176.300 0.015 0.000 1.078 308 R CA 1.084 57.193 56.100 0.016 0.000 1.028 308 R CB -1.370 28.940 30.300 0.016 0.000 0.939 308 R HN 0.641 nan 8.270 nan 0.000 0.463 309 T N -1.579 112.986 114.554 0.018 0.000 3.163 309 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 309 T C 1.302 176.011 174.700 0.015 0.000 1.156 309 T CA 0.879 62.988 62.100 0.015 0.000 1.072 309 T CB -0.079 68.799 68.868 0.017 0.000 0.937 309 T HN 0.450 nan 8.240 nan 0.000 0.528 310 G N 1.145 109.954 108.800 0.015 0.000 2.141 310 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 310 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 310 G C 0.003 174.911 174.900 0.014 0.000 0.982 310 G CA -0.194 44.913 45.100 0.012 0.000 0.662 310 G HN 0.560 nan 8.290 nan 0.000 0.527 311 K N 0.382 120.794 120.400 0.019 0.000 2.237 311 K HA 0.562 4.881 4.320 -0.000 0.000 0.270 311 K C 1.630 178.243 176.600 0.022 0.000 1.015 311 K CA -0.085 56.216 56.287 0.023 0.000 0.949 311 K CB 0.992 33.511 32.500 0.032 0.000 0.976 311 K HN 0.649 nan 8.250 nan 0.000 0.472 312 I N -2.431 118.151 120.570 0.020 0.000 4.227 312 I HA 0.407 4.576 4.170 -0.000 0.000 0.334 312 I C 0.134 176.270 176.117 0.031 0.000 1.341 312 I CA -0.395 60.914 61.300 0.015 0.000 1.123 312 I CB 0.870 38.865 38.000 -0.009 0.000 1.097 312 I HN 0.311 nan 8.210 nan 0.000 0.399 313 A N 0.812 123.659 122.820 0.045 0.000 2.565 313 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 313 A C -1.963 175.664 177.584 0.071 0.000 1.062 313 A CA -0.595 51.482 52.037 0.066 0.000 0.723 313 A CB 0.976 20.012 19.000 0.060 0.000 1.282 313 A HN 0.104 nan 8.150 nan 0.000 0.400 314 D N 1.273 121.727 120.400 0.089 0.000 2.210 314 D HA 0.617 5.257 4.640 -0.000 0.000 0.249 314 D C -0.248 176.026 176.300 -0.044 0.000 1.078 314 D CA 0.321 54.331 54.000 0.017 0.000 0.875 314 D CB 1.296 42.066 40.800 -0.050 0.000 1.175 314 D HN 0.453 nan 8.370 nan 0.000 0.440 315 I N 2.031 122.534 120.570 -0.112 0.000 2.433 315 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 315 I C -0.895 175.150 176.117 -0.120 0.000 1.001 315 I CA -0.951 60.351 61.300 0.003 0.000 1.119 315 I CB 1.131 39.196 38.000 0.109 0.000 1.289 315 I HN 0.176 nan 8.210 nan 0.000 0.438 316 Y N 4.340 124.782 120.300 0.236 0.000 2.328 316 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 316 Y C 0.098 175.980 175.900 -0.029 0.000 0.966 316 Y CA -0.594 57.559 58.100 0.088 0.000 1.136 316 Y CB 1.463 39.864 38.460 -0.099 0.000 1.170 316 Y HN 0.482 nan 8.280 nan 0.000 0.470 317 Q N 3.517 123.315 119.800 -0.004 0.000 2.282 317 Q HA 0.590 4.930 4.340 -0.000 0.000 0.260 317 Q C -2.000 173.825 176.000 -0.292 0.000 0.964 317 Q CA -1.096 54.481 55.803 -0.377 0.000 0.880 317 Q CB 1.677 30.211 28.738 -0.340 0.000 1.286 317 Q HN 0.758 nan 8.270 nan 0.000 0.445 318 L N 4.147 125.144 121.223 -0.376 0.000 2.333 318 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 318 L C -1.045 175.698 176.870 -0.211 0.000 1.004 318 L CA -0.332 54.364 54.840 -0.240 0.000 0.820 318 L CB 1.609 43.538 42.059 -0.217 0.000 1.247 318 L HN 0.659 nan 8.230 nan 0.000 0.416 319 N N 4.161 122.779 118.700 -0.135 0.000 2.868 319 N HA 0.315 5.055 4.740 -0.000 0.000 0.252 319 N C -0.228 175.239 175.510 -0.072 0.000 1.130 319 N CA 0.178 53.170 53.050 -0.096 0.000 1.026 319 N CB 0.807 39.257 38.487 -0.062 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.751 125.525 122.820 -0.076 0.000 2.797 320 A HA 0.139 4.459 4.320 -0.000 0.000 0.287 320 A C 1.342 178.902 177.584 -0.039 0.000 1.369 320 A CA -0.314 51.690 52.037 -0.056 0.000 0.968 320 A CB -0.168 18.796 19.000 -0.061 0.000 1.069 320 A HN 0.665 nan 8.150 nan 0.000 0.571 321 Q N -0.043 119.737 119.800 -0.033 0.000 2.291 321 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 321 Q C -0.233 175.756 176.000 -0.018 0.000 0.970 321 Q CA 0.680 56.470 55.803 -0.022 0.000 0.876 321 Q CB 0.156 28.884 28.738 -0.016 0.000 0.935 321 Q HN 0.640 nan 8.270 nan 0.000 0.455 322 D N -0.860 119.527 120.400 -0.020 0.000 2.329 322 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 322 D C 0.110 176.399 176.300 -0.018 0.000 1.088 322 D CA -0.209 53.781 54.000 -0.016 0.000 0.835 322 D CB 1.401 42.193 40.800 -0.015 0.000 1.078 322 D HN 0.063 nan 8.370 nan 0.000 0.495 323 A N 2.842 125.653 122.820 -0.015 0.000 2.234 323 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 323 A C 1.946 179.522 177.584 -0.014 0.000 1.167 323 A CA 1.646 53.674 52.037 -0.015 0.000 0.698 323 A CB -0.377 18.616 19.000 -0.012 0.000 0.779 323 A HN 0.560 nan 8.150 nan 0.000 0.475 324 S N -0.296 115.396 115.700 -0.013 0.000 2.395 324 S HA 0.167 4.636 4.470 -0.000 0.000 0.225 324 S C 1.988 176.580 174.600 -0.013 0.000 1.027 324 S CA 0.794 58.987 58.200 -0.010 0.000 0.965 324 S CB -0.596 62.599 63.200 -0.008 0.000 0.812 324 S HN 0.857 nan 8.310 nan 0.000 0.482 325 A N 1.175 123.983 122.820 -0.019 0.000 2.186 325 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 325 A C 2.011 179.577 177.584 -0.031 0.000 1.159 325 A CA 1.379 53.400 52.037 -0.027 0.000 0.680 325 A CB -0.797 18.181 19.000 -0.036 0.000 0.787 325 A HN 0.515 nan 8.150 nan 0.000 0.467 326 M N -0.886 118.700 119.600 -0.025 0.000 2.557 326 M HA 0.025 4.505 4.480 -0.000 0.000 0.259 326 M C 1.717 178.010 176.300 -0.011 0.000 1.086 326 M CA 0.767 56.054 55.300 -0.022 0.000 1.096 326 M CB -0.371 32.218 32.600 -0.017 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.258 119.651 119.914 -0.008 0.000 2.515 327 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 327 V C 1.905 178.003 176.094 0.007 0.000 1.058 327 V CA 1.743 64.043 62.300 -0.000 0.000 1.064 327 V CB -0.241 31.583 31.823 0.000 0.000 0.675 327 V HN 0.570 nan 8.190 nan 0.000 0.461 328 L N 0.157 121.382 121.223 0.002 0.000 2.217 328 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 328 L C 2.635 179.527 176.870 0.037 0.000 1.107 328 L CA 1.230 56.079 54.840 0.015 0.000 0.783 328 L CB -1.177 40.876 42.059 -0.009 0.000 0.919 328 L HN 0.467 nan 8.230 nan 0.000 0.442 329 G N 0.162 108.970 108.800 0.013 0.000 2.450 329 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 329 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 329 G C 1.630 176.568 174.900 0.064 0.000 1.130 329 G CA 1.382 46.502 45.100 0.034 0.000 0.760 329 G HN 0.466 nan 8.290 nan 0.000 0.557 330 T N -2.116 112.461 114.554 0.039 0.000 3.113 330 T HA 0.198 4.548 4.350 -0.000 0.000 0.256 330 T C 1.414 176.132 174.700 0.030 0.000 1.131 330 T CA 0.973 63.090 62.100 0.029 0.000 1.074 330 T CB 0.156 69.032 68.868 0.014 0.000 0.944 330 T HN 0.410 nan 8.240 nan 0.000 0.516 331 E N -0.201 120.031 120.200 0.054 0.000 2.660 331 E HA 0.317 4.666 4.350 -0.000 0.000 0.216 331 E C -0.899 175.747 176.600 0.076 0.000 0.986 331 E CA -0.513 55.912 56.400 0.042 0.000 1.037 331 E CB 0.457 30.178 29.700 0.035 0.000 1.041 331 E HN 0.485 nan 8.360 nan 0.000 0.480 332 F N 2.238 122.147 119.950 -0.068 0.000 2.332 332 F HA 0.340 4.866 4.527 -0.000 0.000 0.368 332 F C -0.158 175.581 175.800 -0.101 0.000 1.110 332 F CA -1.043 56.896 58.000 -0.101 0.000 1.087 332 F CB 0.944 39.878 39.000 -0.110 0.000 1.235 332 F HN -0.221 nan 8.300 nan 0.000 0.470 333 Q N 5.650 125.103 119.800 -0.578 0.000 2.307 333 Q HA 0.361 4.701 4.340 -0.000 0.000 0.259 333 Q C -0.634 175.018 176.000 -0.580 0.000 0.998 333 Q CA 0.069 55.608 55.803 -0.440 0.000 0.923 333 Q CB 0.663 29.201 28.738 -0.334 0.000 1.196 333 Q HN 0.735 nan 8.270 nan 0.000 0.416 337 Y N -1.331 118.931 120.300 -0.063 0.000 4.928 337 Y HA -0.221 4.329 4.550 -0.000 0.000 0.272 337 Y C 0.551 176.556 175.900 0.175 0.000 0.889 337 Y CA 0.562 58.710 58.100 0.080 0.000 1.783 337 Y CB -2.099 36.461 38.460 0.166 0.000 1.218 337 Y HN 0.402 nan 8.280 nan 0.000 0.500 338 D N 1.461 121.969 120.400 0.180 0.000 2.506 338 D HA 0.282 4.921 4.640 -0.000 0.000 0.234 338 D C 0.459 176.924 176.300 0.275 0.000 1.143 338 D CA 0.740 54.867 54.000 0.211 0.000 0.871 338 D CB 0.434 41.319 40.800 0.142 0.000 1.190 338 D HN 0.243 nan 8.370 nan 0.000 0.459 339 I N 1.844 122.609 120.570 0.324 0.000 2.339 339 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 339 I C -0.307 175.990 176.117 0.300 0.000 0.994 339 I CA -0.968 60.540 61.300 0.346 0.000 1.191 339 I CB 1.628 39.815 38.000 0.310 0.000 1.343 339 I HN -0.082 nan 8.210 nan 0.000 0.458 340 V N 7.159 127.236 119.914 0.272 0.000 2.364 340 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 340 V C -0.754 175.513 176.094 0.288 0.000 1.036 340 V CA -0.502 61.948 62.300 0.250 0.000 0.880 340 V CB 1.016 32.939 31.823 0.167 0.000 0.991 340 V HN 0.496 nan 8.190 nan 0.000 0.460 341 Y N 4.921 125.340 120.300 0.198 0.000 2.446 341 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 341 Y C -0.603 175.428 175.900 0.217 0.000 0.984 341 Y CA -0.812 57.398 58.100 0.183 0.000 1.058 341 Y CB 2.066 40.620 38.460 0.156 0.000 1.220 341 Y HN 0.364 nan 8.280 nan 0.000 0.455 342 V N 5.114 124.632 119.914 -0.661 0.000 2.409 342 V HA 0.353 4.472 4.120 -0.000 0.000 0.291 342 V C -0.160 175.525 176.094 -0.683 0.000 1.020 342 V CA -0.728 61.316 62.300 -0.426 0.000 0.848 342 V CB 1.538 33.226 31.823 -0.224 0.000 0.990 342 V HN 0.900 nan 8.190 nan 0.000 0.430 343 T N 1.116 115.574 114.554 -0.161 0.000 2.904 343 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 343 T C 0.240 174.957 174.700 0.029 0.000 1.018 343 T CA -0.418 61.724 62.100 0.071 0.000 1.075 343 T CB 0.964 70.030 68.868 0.330 0.000 0.986 343 T HN 0.583 nan 8.240 nan 0.000 0.523 344 T N 2.631 117.230 114.554 0.075 0.000 2.884 344 T HA 0.538 4.887 4.350 -0.000 0.000 0.298 344 T C 0.818 175.549 174.700 0.051 0.000 0.998 344 T CA -0.366 61.762 62.100 0.048 0.000 1.124 344 T CB 0.625 69.528 68.868 0.059 0.000 0.931 344 T HN 0.985 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.032 0.000 2.254 345 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 345 A CA 0.000 52.055 52.037 0.030 0.000 0.836 345 A CB 0.000 19.011 19.000 0.018 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486