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_C 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 0.371 nan 4.420 nan 0.000 0.258 25 P C 0.257 177.558 177.300 0.003 0.000 1.563 25 P CA 0.461 63.563 63.100 0.003 0.000 1.241 25 P CB 0.012 31.714 31.700 0.003 0.000 1.811 26 G N 1.220 110.021 108.800 0.003 0.000 2.439 26 G HA2 0.107 4.067 3.960 0.001 0.000 0.186 26 G HA3 0.107 4.067 3.960 0.001 0.000 0.186 26 G C -1.700 173.201 174.900 0.003 0.000 1.260 26 G CA -0.632 44.470 45.100 0.003 0.000 1.020 26 G HN 0.370 nan 8.290 nan 0.000 0.470 27 Q N -1.183 118.619 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.995 4.340 0.001 0.000 0.296 27 Q C -0.664 175.338 176.000 0.002 0.000 1.056 27 Q CA -0.623 55.182 55.803 0.002 0.000 0.778 27 Q CB 2.770 31.509 28.738 0.003 0.000 1.497 27 Q HN 1.541 nan 8.270 nan 0.000 0.443 28 G N 0.580 109.381 108.800 0.001 0.000 2.658 28 G HA2 0.482 4.442 3.960 0.001 0.000 0.301 28 G HA3 0.482 4.442 3.960 0.001 0.000 0.301 28 G C -2.265 172.636 174.900 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 2.118 123.341 121.223 -0.000 0.000 2.410 29 L HA 0.672 5.012 4.340 0.001 0.000 0.270 29 L C -0.889 175.981 176.870 -0.001 0.000 0.983 29 L CA -0.990 53.850 54.840 -0.000 0.000 0.822 29 L CB 2.136 44.195 42.059 -0.000 0.000 1.285 29 L HN 0.819 nan 8.230 nan 0.000 0.409 30 N N 0.779 119.478 118.700 -0.001 0.000 2.701 30 N HA 0.512 5.252 4.740 0.001 0.000 0.290 30 N C -0.587 174.922 175.510 -0.001 0.000 1.338 30 N CA -0.396 52.653 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 0.297 nan 8.380 nan 0.000 0.540 31 S N -1.716 113.983 115.700 -0.001 0.000 2.952 31 S HA 0.292 4.762 4.470 0.001 0.000 0.251 31 S C 0.225 174.825 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.740 58.200 -0.001 0.000 1.067 31 S CB -0.533 62.668 63.200 0.001 0.000 1.002 31 S HN 0.311 nan 8.310 nan 0.000 0.574 32 L N 1.153 122.374 121.223 -0.002 0.000 2.298 32 L HA 0.422 4.762 4.340 0.001 0.000 0.209 32 L C 2.570 179.439 176.870 -0.002 0.000 1.084 32 L CA 1.093 55.931 54.840 -0.002 0.000 0.816 32 L CB -0.275 41.782 42.059 -0.003 0.000 0.967 32 L HN 0.254 nan 8.230 nan 0.000 0.460 33 R N -0.331 120.168 120.500 -0.002 0.000 2.297 33 R HA 0.074 4.414 4.340 0.001 0.000 0.197 33 R C 0.187 176.486 176.300 -0.001 0.000 0.943 33 R CA 0.234 56.333 56.100 -0.002 0.000 1.038 33 R CB 0.184 30.483 30.300 -0.001 0.000 0.957 33 R HN 0.296 nan 8.270 nan 0.000 0.484 34 K N 0.636 121.035 120.400 -0.001 0.000 2.106 34 K HA 0.125 4.446 4.320 0.001 0.000 0.246 34 K C -0.208 176.391 176.600 -0.001 0.000 0.987 34 K CA -0.778 55.508 56.287 -0.001 0.000 0.904 34 K CB 0.661 33.161 32.500 -0.001 0.000 1.071 34 K HN -0.252 nan 8.250 nan 0.000 0.453 35 N N 1.262 119.962 118.700 -0.000 0.000 2.555 35 N HA 0.055 4.795 4.740 0.001 0.000 0.244 35 N C -1.119 174.392 175.510 0.001 0.000 1.114 35 N CA -0.197 52.853 53.050 -0.000 0.000 0.963 35 N CB 0.316 38.803 38.487 -0.000 0.000 1.276 35 N HN 0.247 nan 8.380 nan 0.000 0.510 36 V N 4.421 124.335 119.914 0.002 0.000 2.302 36 V HA 0.049 4.169 4.120 0.001 0.000 0.244 36 V C 0.381 176.478 176.094 0.005 0.000 1.160 36 V CA -0.551 61.751 62.300 0.004 0.000 1.127 36 V CB -0.133 31.692 31.823 0.004 0.000 1.253 36 V HN 0.305 nan 8.190 nan 0.000 0.496 37 V N 5.019 124.936 119.914 0.005 0.000 2.493 37 V HA 0.021 4.141 4.120 0.001 0.000 0.292 37 V C 0.966 177.065 176.094 0.009 0.000 1.016 37 V CA 0.086 62.389 62.300 0.005 0.000 1.097 37 V CB 0.155 31.980 31.823 0.003 0.000 0.947 37 V HN 0.730 nan 8.190 nan 0.000 0.479 38 E N 4.834 125.039 120.200 0.008 0.000 2.366 38 E HA 0.469 4.819 4.350 0.001 0.000 0.266 38 E C -0.529 176.079 176.600 0.013 0.000 1.051 38 E CA -0.163 56.244 56.400 0.012 0.000 0.884 38 E CB 1.549 31.254 29.700 0.009 0.000 1.006 38 E HN 0.474 nan 8.360 nan 0.000 0.417 39 L N 2.198 123.434 121.223 0.021 0.000 2.327 39 L HA 0.293 4.633 4.340 0.001 0.000 0.258 39 L C -1.734 175.149 176.870 0.023 0.000 1.024 39 L CA -2.089 52.762 54.840 0.018 0.000 0.825 39 L CB 1.604 43.674 42.059 0.018 0.000 1.386 39 L HN 0.214 nan 8.230 nan 0.000 0.417 40 P HA -0.164 nan 4.420 nan 0.000 0.219 40 P C -0.085 177.233 177.300 0.030 0.000 1.144 40 P CA 1.316 64.426 63.100 0.017 0.000 0.806 40 P CB 0.016 31.722 31.700 0.010 0.000 0.771 41 D N -3.250 117.177 120.400 0.045 0.000 2.837 41 D HA 0.110 4.750 4.640 0.001 0.000 0.340 41 D C 0.496 176.890 176.300 0.157 0.000 1.451 41 D CA -0.185 53.866 54.000 0.084 0.000 0.798 41 D CB -0.552 40.289 40.800 0.069 0.000 1.169 41 D HN -0.172 nan 8.370 nan 0.000 0.449 42 S N 0.767 116.537 115.700 0.116 0.000 2.447 42 S HA -0.108 4.363 4.470 0.001 0.000 0.233 42 S C 0.991 175.659 174.600 0.113 0.000 1.006 42 S CA 1.095 59.380 58.200 0.143 0.000 0.957 42 S CB -0.039 63.202 63.200 0.068 0.000 0.773 42 S HN 0.542 nan 8.310 nan 0.000 0.507 43 D N 0.676 121.110 120.400 0.056 0.000 2.491 43 D HA 0.014 4.654 4.640 0.001 0.000 0.228 43 D C 0.187 176.445 176.300 -0.071 0.000 1.183 43 D CA -0.745 53.226 54.000 -0.049 0.000 0.827 43 D CB -1.217 39.563 40.800 -0.033 0.000 0.989 43 D HN 0.524 nan 8.370 nan 0.000 0.494 44 Y N -0.462 119.827 120.300 -0.017 0.000 2.805 44 Y HA 0.209 4.759 4.550 0.000 0.000 0.337 44 Y C 0.207 176.094 175.900 -0.021 0.000 1.252 44 Y CA -0.712 57.377 58.100 -0.018 0.000 1.515 44 Y CB 0.381 38.829 38.460 -0.019 0.000 1.305 44 Y HN -0.225 nan 8.280 nan 0.000 0.600 45 D N 5.169 125.597 120.400 0.046 0.000 2.479 45 D HA 0.037 4.678 4.640 0.001 0.000 0.218 45 D C 0.690 177.033 176.300 0.072 0.000 1.131 45 D CA -0.352 53.636 54.000 -0.020 0.000 0.916 45 D CB 0.686 41.478 40.800 -0.014 0.000 1.022 45 D HN 0.766 nan 8.370 nan 0.000 0.515 46 L N 3.651 124.930 121.223 0.092 0.000 2.021 46 L HA -0.201 4.139 4.340 0.001 0.000 0.215 46 L C 1.227 178.134 176.870 0.063 0.000 1.074 46 L CA 1.978 56.921 54.840 0.172 0.000 0.760 46 L CB -0.201 41.949 42.059 0.152 0.000 0.889 46 L HN 0.300 nan 8.230 nan 0.000 0.433 47 D N -0.797 119.611 120.400 0.012 0.000 2.371 47 D HA -0.075 4.565 4.640 0.001 0.000 0.221 47 D C 1.508 177.805 176.300 -0.004 0.000 0.986 47 D CA 0.525 54.520 54.000 -0.008 0.000 0.899 47 D CB 0.053 40.838 40.800 -0.026 0.000 0.902 47 D HN 0.387 nan 8.370 nan 0.000 0.530 48 K N 0.040 120.446 120.400 0.009 0.000 2.358 48 K HA 0.223 4.543 4.320 0.001 0.000 0.197 48 K C 1.278 177.888 176.600 0.016 0.000 1.025 48 K CA -0.043 56.249 56.287 0.007 0.000 1.104 48 K CB 1.039 33.544 32.500 0.008 0.000 0.855 48 K HN 0.205 nan 8.250 nan 0.000 0.531 49 L N 0.944 122.183 121.223 0.027 0.000 2.959 49 L HA 0.161 4.501 4.340 0.001 0.000 0.259 49 L C 0.238 177.120 176.870 0.020 0.000 1.185 49 L CA -0.304 54.552 54.840 0.027 0.000 0.998 49 L CB 0.888 42.972 42.059 0.041 0.000 1.337 49 L HN -0.200 nan 8.230 nan 0.000 0.555 50 V N -3.963 115.957 119.914 0.011 0.000 3.074 50 V HA 0.640 4.761 4.120 0.001 0.000 0.314 50 V C -1.033 175.056 176.094 -0.009 0.000 1.117 50 V CA -0.744 61.561 62.300 0.009 0.000 1.014 50 V CB 2.288 34.114 31.823 0.005 0.000 1.057 50 V HN 0.066 nan 8.190 nan 0.000 0.438 51 N N 1.338 120.040 118.700 0.002 0.000 2.531 51 N HA 0.527 5.268 4.740 0.001 0.000 0.268 51 N C -0.766 174.683 175.510 -0.101 0.000 1.023 51 N CA -0.222 52.792 53.050 -0.060 0.000 0.896 51 N CB 1.698 40.216 38.487 0.051 0.000 1.233 51 N HN 0.668 nan 8.380 nan 0.000 0.512 52 V N 2.662 122.467 119.914 -0.182 0.000 2.583 52 V HA 0.336 4.456 4.120 0.001 0.000 0.287 52 V C -0.539 175.379 176.094 -0.294 0.000 1.051 52 V CA -0.168 62.062 62.300 -0.116 0.000 1.010 52 V CB -0.014 31.795 31.823 -0.023 0.000 0.988 52 V HN 0.455 nan 8.190 nan 0.000 0.478 53 Y N 4.166 124.390 120.300 -0.127 0.000 2.406 53 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 53 Y C -2.386 173.522 175.900 0.013 0.000 0.975 53 Y CA -2.678 55.393 58.100 -0.049 0.000 1.056 53 Y CB 2.167 40.603 38.460 -0.039 0.000 1.210 53 Y HN 0.474 nan 8.280 nan 0.000 0.448 54 P HA 0.066 nan 4.420 nan 0.000 0.271 54 P C -0.349 177.022 177.300 0.119 0.000 1.220 54 P CA -0.202 62.951 63.100 0.087 0.000 0.768 54 P CB 0.614 32.346 31.700 0.053 0.000 0.848 55 M N 3.969 123.594 119.600 0.042 0.000 2.685 55 M HA 0.082 4.562 4.480 0.001 0.000 0.316 55 M C -0.118 176.189 176.300 0.012 0.000 1.523 55 M CA 0.275 55.576 55.300 0.002 0.000 1.472 55 M CB -0.672 31.834 32.600 -0.156 0.000 1.525 55 M HN 0.369 nan 8.290 nan 0.000 0.471 56 T N 1.753 116.342 114.554 0.059 0.000 2.925 56 T HA 0.533 4.883 4.350 0.001 0.000 0.285 56 T C -2.204 172.525 174.700 0.050 0.000 1.021 56 T CA -1.903 60.226 62.100 0.048 0.000 1.042 56 T CB 1.394 70.299 68.868 0.062 0.000 1.037 56 T HN 0.308 nan 8.240 nan 0.000 0.481 57 P HA 0.009 nan 4.420 nan 0.000 0.218 57 P C 1.621 178.946 177.300 0.041 0.000 1.146 57 P CA 1.164 64.285 63.100 0.035 0.000 0.813 57 P CB -0.256 31.459 31.700 0.025 0.000 0.778 58 G N -0.720 108.109 108.800 0.047 0.000 2.494 58 G HA2 -0.151 3.809 3.960 0.001 0.000 0.216 58 G HA3 -0.151 3.809 3.960 0.001 0.000 0.216 58 G C 1.361 176.298 174.900 0.062 0.000 1.140 58 G CA 0.125 45.255 45.100 0.049 0.000 0.801 58 G HN 0.241 nan 8.290 nan 0.000 0.536 59 L N 0.770 122.042 121.223 0.082 0.000 2.093 59 L HA 0.086 4.427 4.340 0.001 0.000 0.208 59 L C 2.428 179.348 176.870 0.085 0.000 1.085 59 L CA 1.225 56.126 54.840 0.102 0.000 0.755 59 L CB -0.203 41.946 42.059 0.150 0.000 0.904 59 L HN 0.042 nan 8.230 nan 0.000 0.435 60 I N -0.094 120.525 120.570 0.083 0.000 2.179 60 I HA -0.259 3.912 4.170 0.001 0.000 0.242 60 I C 1.983 178.118 176.117 0.031 0.000 1.088 60 I CA 1.312 62.655 61.300 0.071 0.000 1.357 60 I CB -1.502 36.540 38.000 0.070 0.000 1.051 60 I HN 0.318 nan 8.210 nan 0.000 0.409 61 D N 0.225 120.644 120.400 0.030 0.000 2.310 61 D HA -0.177 4.463 4.640 0.001 0.000 0.212 61 D C 2.145 178.453 176.300 0.014 0.000 0.965 61 D CA 0.717 54.728 54.000 0.018 0.000 0.879 61 D CB 0.106 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 -0.172 119.641 119.800 0.021 0.000 2.107 62 Q HA 0.042 4.382 4.340 0.001 0.000 0.195 62 Q C 2.271 178.268 176.000 -0.006 0.000 0.964 62 Q CA 0.315 56.127 55.803 0.016 0.000 0.833 62 Q CB 0.174 28.932 28.738 0.033 0.000 0.910 62 Q HN 0.202 nan 8.270 nan 0.000 0.465 63 L N 0.731 121.942 121.223 -0.019 0.000 2.217 63 L HA 0.003 4.343 4.340 0.001 0.000 0.211 63 L C 1.258 178.079 176.870 -0.082 0.000 1.107 63 L CA 0.148 54.948 54.840 -0.067 0.000 0.783 63 L CB -0.287 41.700 42.059 -0.120 0.000 0.919 63 L HN 0.175 nan 8.230 nan 0.000 0.442 64 R N 2.073 122.539 120.500 -0.057 0.000 2.584 64 R HA -0.063 4.277 4.340 0.001 0.000 0.315 64 R C -2.068 174.202 176.300 -0.050 0.000 0.863 64 R CA -1.000 55.068 56.100 -0.054 0.000 1.139 64 R CB 0.005 30.290 30.300 -0.025 0.000 0.880 64 R HN -0.052 nan 8.270 nan 0.000 0.413 65 P HA -0.063 nan 4.420 nan 0.000 0.265 65 P C -0.942 176.343 177.300 -0.025 0.000 1.187 65 P CA 0.116 63.187 63.100 -0.049 0.000 0.766 65 P CB 0.580 32.245 31.700 -0.058 0.000 0.820 66 E N 3.957 124.146 120.200 -0.019 0.000 2.265 66 E HA 0.165 4.516 4.350 0.001 0.000 0.272 66 E C -1.921 174.677 176.600 -0.003 0.000 1.067 66 E CA -1.742 54.651 56.400 -0.010 0.000 0.900 66 E CB -0.714 28.980 29.700 -0.010 0.000 1.017 66 E HN 0.282 nan 8.360 nan 0.000 0.431 67 P HA -0.063 nan 4.420 nan 0.000 0.261 67 P C -1.160 176.137 177.300 -0.005 0.000 1.173 67 P CA 0.050 63.152 63.100 0.004 0.000 0.760 67 P CB 0.459 32.158 31.700 -0.001 0.000 0.783 68 V N 5.204 125.116 119.914 -0.004 0.000 2.334 68 V HA 0.221 4.341 4.120 0.001 0.000 0.267 68 V C 0.765 176.819 176.094 -0.066 0.000 1.040 68 V CA -0.432 61.844 62.300 -0.040 0.000 0.866 68 V CB -0.085 31.701 31.823 -0.062 0.000 1.019 68 V HN 0.415 nan 8.190 nan 0.000 0.468 69 I N 2.070 122.605 120.570 -0.058 0.000 2.918 69 I HA 0.877 5.047 4.170 0.001 0.000 0.316 69 I C 0.566 176.638 176.117 -0.075 0.000 1.001 69 I CA -0.829 60.435 61.300 -0.059 0.000 1.142 69 I CB 1.353 39.328 38.000 -0.041 0.000 1.356 69 I HN 0.500 nan 8.210 nan 0.000 0.524 70 A N 3.459 126.238 122.820 -0.068 0.000 2.396 70 A HA 0.457 4.777 4.320 0.001 0.000 0.279 70 A C 0.097 177.645 177.584 -0.059 0.000 1.165 70 A CA -0.376 51.618 52.037 -0.071 0.000 0.824 70 A CB -0.121 18.842 19.000 -0.061 0.000 1.100 70 A HN 0.800 nan 8.150 nan 0.000 0.516 71 R N 1.587 122.048 120.500 -0.064 0.000 2.856 71 R HA 0.686 5.026 4.340 0.001 0.000 0.258 71 R C -0.438 175.828 176.300 -0.056 0.000 1.066 71 R CA -0.621 55.446 56.100 -0.055 0.000 1.045 71 R CB 1.886 32.153 30.300 -0.055 0.000 1.178 71 R HN 0.645 nan 8.270 nan 0.000 0.499 72 S N 0.480 116.151 115.700 -0.049 0.000 2.621 72 S HA 0.297 4.768 4.470 0.001 0.000 0.302 72 S C -0.635 173.932 174.600 -0.054 0.000 1.093 72 S CA -0.688 57.482 58.200 -0.050 0.000 1.017 72 S CB 1.227 64.403 63.200 -0.040 0.000 1.077 72 S HN 0.463 nan 8.310 nan 0.000 0.517 73 N N 1.806 120.470 118.700 -0.060 0.000 2.898 73 N HA 0.374 5.114 4.740 0.001 0.000 0.245 73 N C -2.376 173.105 175.510 -0.049 0.000 1.185 73 N CA -2.095 50.916 53.050 -0.066 0.000 0.879 73 N CB 1.153 39.580 38.487 -0.099 0.000 1.157 73 N HN 0.156 nan 8.380 nan 0.000 0.503 74 P HA -0.022 nan 4.420 nan 0.000 0.221 74 P C 0.997 178.288 177.300 -0.015 0.000 1.150 74 P CA 0.911 63.998 63.100 -0.022 0.000 0.800 74 P CB 0.678 32.367 31.700 -0.017 0.000 0.787 75 Q N -0.585 119.205 119.800 -0.016 0.000 2.030 75 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 75 Q C 2.059 178.059 176.000 -0.000 0.000 0.986 75 Q CA 1.309 57.110 55.803 -0.003 0.000 0.843 75 Q CB -1.420 27.316 28.738 -0.003 0.000 0.904 75 Q HN 0.168 nan 8.270 nan 0.000 0.420 76 L N 0.662 121.871 121.223 -0.024 0.000 2.017 76 L HA -0.163 4.178 4.340 0.001 0.000 0.208 76 L C 1.274 178.133 176.870 -0.019 0.000 1.073 76 L CA 1.942 56.765 54.840 -0.027 0.000 0.745 76 L CB -0.651 41.365 42.059 -0.071 0.000 0.894 76 L HN 0.161 nan 8.230 nan 0.000 0.432 77 D N -0.293 120.092 120.400 -0.025 0.000 2.221 77 D HA -0.170 4.471 4.640 0.001 0.000 0.204 77 D C 1.737 178.037 176.300 -0.000 0.000 0.982 77 D CA 0.909 54.897 54.000 -0.019 0.000 0.857 77 D CB -0.152 40.634 40.800 -0.022 0.000 0.934 77 D HN 0.454 nan 8.370 nan 0.000 0.475 78 N N 0.033 118.738 118.700 0.010 0.000 2.207 78 N HA -0.053 4.687 4.740 0.001 0.000 0.182 78 N C 1.850 177.387 175.510 0.044 0.000 1.020 78 N CA 0.231 53.295 53.050 0.024 0.000 0.858 78 N CB -0.263 38.238 38.487 0.023 0.000 0.991 78 N HN 0.109 nan 8.380 nan 0.000 0.427 79 L N 1.275 122.530 121.223 0.054 0.000 2.012 79 L HA -0.069 4.271 4.340 0.001 0.000 0.210 79 L C 2.220 179.155 176.870 0.109 0.000 1.073 79 L CA 1.160 56.055 54.840 0.091 0.000 0.748 79 L CB -1.017 41.104 42.059 0.104 0.000 0.891 79 L HN 0.141 nan 8.230 nan 0.000 0.431 80 L N -0.894 120.363 121.223 0.056 0.000 2.127 80 L HA -0.259 4.082 4.340 0.001 0.000 0.211 80 L C 2.528 179.445 176.870 0.078 0.000 1.089 80 L CA 1.265 56.129 54.840 0.039 0.000 0.757 80 L CB -0.583 41.453 42.059 -0.037 0.000 0.899 80 L HN 0.283 nan 8.230 nan 0.000 0.434 81 K N 0.194 120.628 120.400 0.058 0.000 2.217 81 K HA -0.102 4.218 4.320 0.001 0.000 0.202 81 K C 1.757 178.398 176.600 0.069 0.000 1.051 81 K CA 1.376 57.694 56.287 0.051 0.000 0.952 81 K CB 0.134 32.653 32.500 0.031 0.000 0.736 81 K HN 0.336 nan 8.250 nan 0.000 0.453 82 S N -0.864 114.886 115.700 0.084 0.000 2.602 82 S HA 0.070 4.540 4.470 0.001 0.000 0.240 82 S C -0.084 174.569 174.600 0.088 0.000 0.992 82 S CA -0.858 57.386 58.200 0.072 0.000 0.971 82 S CB -0.325 62.907 63.200 0.052 0.000 0.855 82 S HN 0.255 nan 8.310 nan 0.000 0.481 83 Y N 2.766 123.074 120.300 0.013 0.000 2.712 83 Y HA 0.363 4.914 4.550 0.001 0.000 0.333 83 Y C 0.309 176.229 175.900 0.032 0.000 1.225 83 Y CA 0.398 58.506 58.100 0.013 0.000 1.499 83 Y CB 0.306 38.758 38.460 -0.013 0.000 1.288 83 Y HN 0.456 nan 8.280 nan 0.000 0.575 84 E N 4.684 124.412 120.200 -0.788 0.000 2.366 84 E HA 0.236 4.586 4.350 0.001 0.000 0.278 84 E C -2.232 174.010 176.600 -0.597 0.000 0.923 84 E CA -0.943 55.156 56.400 -0.502 0.000 0.761 84 E CB 1.284 30.862 29.700 -0.203 0.000 1.231 84 E HN 0.603 nan 8.360 nan 0.000 0.443 85 Y N 3.097 123.192 120.300 -0.341 0.000 2.341 85 Y HA 0.517 5.068 4.550 0.000 0.000 0.337 85 Y C -0.882 174.989 175.900 -0.048 0.000 1.014 85 Y CA -0.550 57.461 58.100 -0.148 0.000 1.111 85 Y CB 0.953 39.448 38.460 0.058 0.000 1.194 85 Y HN 0.403 nan 8.280 nan 0.000 0.462 86 R N 7.245 127.299 120.500 -0.742 0.000 2.480 86 R HA 0.442 4.782 4.340 0.001 0.000 0.306 86 R C -0.892 174.981 176.300 -0.712 0.000 0.958 86 R CA -0.957 54.831 56.100 -0.519 0.000 0.861 86 R CB 1.739 31.864 30.300 -0.290 0.000 1.171 86 R HN 0.739 nan 8.270 nan 0.000 0.445 87 I N 1.863 122.228 120.570 -0.343 0.000 2.845 87 I HA -0.015 4.155 4.170 0.001 0.000 0.296 87 I C 1.102 177.126 176.117 -0.156 0.000 1.216 87 I CA 0.745 61.952 61.300 -0.155 0.000 1.438 87 I CB 0.305 38.289 38.000 -0.026 0.000 1.342 87 I HN 0.697 nan 8.210 nan 0.000 0.577 88 G N 4.664 113.413 108.800 -0.085 0.000 2.569 88 G HA2 0.554 4.514 3.960 0.001 0.000 0.300 88 G HA3 0.554 4.514 3.960 0.001 0.000 0.300 88 G C -0.842 174.035 174.900 -0.038 0.000 1.269 88 G CA -0.665 44.389 45.100 -0.076 0.000 0.959 88 G HN 0.366 nan 8.290 nan 0.000 0.478 89 V N 0.829 120.721 119.914 -0.036 0.000 2.694 89 V HA 0.399 4.519 4.120 0.001 0.000 0.306 89 V C 1.649 177.719 176.094 -0.039 0.000 1.054 89 V CA 2.175 64.464 62.300 -0.018 0.000 1.161 89 V CB 0.518 32.340 31.823 -0.001 0.000 0.916 89 V HN 1.938 nan 8.190 nan 0.000 0.490 90 G N 3.936 112.699 108.800 -0.061 0.000 2.397 90 G HA2 -0.190 3.770 3.960 0.001 0.000 0.211 90 G HA3 -0.190 3.770 3.960 0.001 0.000 0.211 90 G C -0.013 174.751 174.900 -0.227 0.000 1.077 90 G CA -0.027 44.978 45.100 -0.158 0.000 0.649 90 G HN 0.678 nan 8.290 nan 0.000 0.511 91 D N 0.998 121.322 120.400 -0.126 0.000 2.515 91 D HA 0.382 5.023 4.640 0.001 0.000 0.232 91 D C 0.636 176.828 176.300 -0.180 0.000 1.157 91 D CA 0.467 54.385 54.000 -0.137 0.000 0.871 91 D CB 1.336 42.102 40.800 -0.057 0.000 1.200 91 D HN 0.391 nan 8.370 nan 0.000 0.466 92 V N 3.078 122.866 119.914 -0.210 0.000 2.427 92 V HA 0.231 4.351 4.120 0.001 0.000 0.286 92 V C 0.146 176.180 176.094 -0.099 0.000 1.034 92 V CA -0.890 61.338 62.300 -0.120 0.000 0.893 92 V CB 1.380 33.140 31.823 -0.105 0.000 0.982 92 V HN 0.285 nan 8.190 nan 0.000 0.452 93 L N 4.587 125.796 121.223 -0.022 0.000 2.357 93 L HA 0.533 4.874 4.340 0.001 0.000 0.273 93 L C 0.001 176.863 176.870 -0.014 0.000 1.080 93 L CA -0.033 54.785 54.840 -0.037 0.000 0.803 93 L CB 1.331 43.385 42.059 -0.009 0.000 1.174 93 L HN 0.641 nan 8.230 nan 0.000 0.443 94 M N 3.438 123.013 119.600 -0.041 0.000 2.036 94 M HA 0.395 4.875 4.480 0.001 0.000 0.337 94 M C -1.456 174.822 176.300 -0.036 0.000 1.012 94 M CA -0.613 54.670 55.300 -0.029 0.000 0.962 94 M CB 0.720 33.292 32.600 -0.045 0.000 1.423 94 M HN 0.229 nan 8.290 nan 0.000 0.405 95 V N 4.278 124.184 119.914 -0.012 0.000 2.348 95 V HA 0.339 4.460 4.120 0.001 0.000 0.270 95 V C 0.184 176.253 176.094 -0.042 0.000 1.037 95 V CA -0.296 61.978 62.300 -0.044 0.000 0.872 95 V CB 1.028 32.798 31.823 -0.089 0.000 1.002 95 V HN 0.746 nan 8.190 nan 0.000 0.464 96 T N 4.888 119.370 114.554 -0.120 0.000 2.771 96 T HA 0.543 4.893 4.350 0.001 0.000 0.281 96 T C -0.253 174.312 174.700 -0.225 0.000 0.982 96 T CA -0.322 61.615 62.100 -0.273 0.000 0.978 96 T CB 1.486 70.022 68.868 -0.553 0.000 0.930 96 T HN 0.364 nan 8.240 nan 0.000 0.447 97 V N 4.173 123.996 119.914 -0.151 0.000 2.325 97 V HA 0.286 4.406 4.120 0.001 0.000 0.280 97 V C -0.067 176.090 176.094 0.105 0.000 1.016 97 V CA -1.314 61.029 62.300 0.072 0.000 0.818 97 V CB 0.739 32.650 31.823 0.147 0.000 1.019 97 V HN 0.850 nan 8.190 nan 0.000 0.434 98 W N 3.548 124.917 121.300 0.115 0.000 2.257 98 W HA 0.081 4.742 4.660 0.000 0.000 0.337 98 W C 0.959 177.557 176.519 0.132 0.000 1.321 98 W CA 0.484 57.885 57.345 0.095 0.000 1.267 98 W CB 0.346 29.843 29.460 0.060 0.000 1.187 98 W HN 0.769 nan 8.180 nan 0.000 0.565 99 D N 0.646 121.172 120.400 0.209 0.000 3.006 99 D HA -0.196 4.444 4.640 0.001 0.000 0.205 99 D C -0.481 175.628 176.300 -0.317 0.000 1.075 99 D CA 1.319 55.312 54.000 -0.012 0.000 1.000 99 D CB -1.405 39.395 40.800 0.001 0.000 1.097 99 D HN 0.575 nan 8.370 nan 0.000 0.426 100 H N -1.818 117.292 119.070 0.066 0.000 2.429 100 H HA 0.255 4.811 4.556 0.001 0.000 0.231 100 H C -1.954 173.384 175.328 0.017 0.000 1.416 100 H CA -1.118 54.964 56.048 0.057 0.000 1.443 100 H CB 1.196 31.016 29.762 0.096 0.000 1.591 100 H HN -0.081 nan 8.280 nan 0.000 0.507 101 P HA -0.207 nan 4.420 nan 0.000 0.219 101 P C 1.613 178.927 177.300 0.023 0.000 1.146 101 P CA 1.062 64.165 63.100 0.006 0.000 0.808 101 P CB 0.476 32.168 31.700 -0.014 0.000 0.779 102 E N -0.100 120.136 120.200 0.060 0.000 2.347 102 E HA -0.094 4.256 4.350 0.001 0.000 0.196 102 E C 1.575 178.190 176.600 0.024 0.000 1.008 102 E CA 0.967 57.397 56.400 0.050 0.000 0.852 102 E CB -0.847 28.904 29.700 0.085 0.000 0.783 102 E HN 0.302 nan 8.360 nan 0.000 0.505 103 L N 0.319 121.573 121.223 0.052 0.000 2.349 103 L HA 0.054 4.395 4.340 0.001 0.000 0.200 103 L C 2.453 179.329 176.870 0.009 0.000 1.064 103 L CA 1.028 55.870 54.840 0.003 0.000 0.821 103 L CB -0.487 41.618 42.059 0.077 0.000 1.027 103 L HN 0.007 nan 8.230 nan 0.000 0.476 104 T N -0.462 114.103 114.554 0.018 0.000 2.720 104 T HA -0.129 4.221 4.350 0.001 0.000 0.268 104 T C 0.970 175.649 174.700 -0.035 0.000 1.037 104 T CA 1.882 63.964 62.100 -0.031 0.000 1.144 104 T CB -0.339 68.468 68.868 -0.103 0.000 0.864 104 T HN 0.393 nan 8.240 nan 0.000 0.444 105 T N -0.587 113.948 114.554 -0.033 0.000 3.410 105 T HA 0.411 4.762 4.350 0.001 0.000 0.328 105 T C -2.456 172.232 174.700 -0.019 0.000 1.567 105 T CA -1.392 60.689 62.100 -0.031 0.000 1.626 105 T CB 1.373 70.213 68.868 -0.046 0.000 0.939 105 T HN 0.028 nan 8.240 nan 0.000 0.656 106 P HA 0.126 nan 4.420 nan 0.000 0.220 106 P C 0.985 178.276 177.300 -0.014 0.000 1.148 106 P CA 0.575 63.657 63.100 -0.031 0.000 0.803 106 P CB 0.082 31.746 31.700 -0.060 0.000 0.782 107 A N -1.173 121.645 122.820 -0.002 0.000 2.637 107 A HA 0.630 4.951 4.320 0.001 0.000 0.293 107 A C 0.823 178.438 177.584 0.051 0.000 1.216 107 A CA 0.156 52.202 52.037 0.015 0.000 0.956 107 A CB -0.562 18.443 19.000 0.008 0.000 1.174 107 A HN 0.303 nan 8.150 nan 0.000 0.525 108 G N -0.346 108.482 108.800 0.046 0.000 2.660 108 G HA2 -0.176 3.784 3.960 0.001 0.000 0.247 108 G HA3 -0.176 3.784 3.960 0.001 0.000 0.247 108 G C 0.010 174.915 174.900 0.009 0.000 1.328 108 G CA 0.049 45.194 45.100 0.076 0.000 0.884 108 G HN 0.389 nan 8.290 nan 0.000 0.531 109 Q N -0.795 118.934 119.800 -0.119 0.000 2.281 109 Q HA 0.299 4.639 4.340 0.001 0.000 0.215 109 Q C 1.644 177.449 176.000 -0.326 0.000 0.867 109 Q CA 0.567 56.194 55.803 -0.294 0.000 0.940 109 Q CB 0.622 29.105 28.738 -0.425 0.000 1.111 109 Q HN 0.695 nan 8.270 nan 0.000 0.513 110 Y N 0.487 120.785 120.300 -0.004 0.000 2.397 110 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 110 Y C 0.961 176.862 175.900 0.002 0.000 1.115 110 Y CA -0.305 57.795 58.100 -0.001 0.000 1.208 110 Y CB 0.233 38.693 38.460 0.000 0.000 1.046 110 Y HN -0.132 nan 8.280 nan 0.000 0.552 111 R N 1.695 122.301 120.500 0.176 0.000 2.641 111 R HA 0.154 4.495 4.340 0.001 0.000 0.269 111 R C 0.546 176.883 176.300 0.062 0.000 1.074 111 R CA 0.099 56.261 56.100 0.104 0.000 1.133 111 R CB 0.532 30.885 30.300 0.088 0.000 1.029 111 R HN 0.196 nan 8.270 nan 0.000 0.488 112 S N 0.974 116.706 115.700 0.054 0.000 2.576 112 S HA 0.104 4.574 4.470 0.001 0.000 0.276 112 S C 1.369 175.989 174.600 0.034 0.000 1.339 112 S CA -0.231 57.991 58.200 0.038 0.000 1.039 112 S CB 1.632 64.855 63.200 0.038 0.000 0.902 112 S HN 0.705 nan 8.310 nan 0.000 0.516 113 A N 3.005 125.835 122.820 0.017 0.000 1.958 113 A HA -0.147 4.174 4.320 0.001 0.000 0.221 113 A C 2.380 179.981 177.584 0.029 0.000 1.178 113 A CA 2.293 54.337 52.037 0.011 0.000 0.642 113 A CB -1.679 17.316 19.000 -0.009 0.000 0.816 113 A HN 1.252 nan 8.150 nan 0.000 0.453 114 S N -0.144 115.574 115.700 0.029 0.000 2.406 114 S HA -0.101 4.370 4.470 0.001 0.000 0.228 114 S C 1.070 175.739 174.600 0.115 0.000 1.020 114 S CA 1.145 59.371 58.200 0.044 0.000 0.965 114 S CB -0.338 62.869 63.200 0.012 0.000 0.798 114 S HN 0.540 nan 8.310 nan 0.000 0.488 115 D N 1.735 122.196 120.400 0.102 0.000 2.349 115 D HA 0.071 4.711 4.640 0.001 0.000 0.224 115 D C 1.247 177.611 176.300 0.108 0.000 1.029 115 D CA 1.150 55.227 54.000 0.128 0.000 0.879 115 D CB 0.115 40.970 40.800 0.092 0.000 0.906 115 D HN 0.697 nan 8.370 nan 0.000 0.528 116 T N -3.053 111.555 114.554 0.090 0.000 3.288 116 T HA 0.447 4.797 4.350 0.001 0.000 0.293 116 T C 0.776 175.519 174.700 0.072 0.000 1.008 116 T CA -0.582 61.555 62.100 0.061 0.000 0.929 116 T CB 0.607 69.496 68.868 0.035 0.000 1.152 116 T HN -0.030 nan 8.240 nan 0.000 0.517 117 G N 1.037 109.914 108.800 0.128 0.000 2.557 117 G HA2 0.510 4.470 3.960 0.001 0.000 0.302 117 G HA3 0.510 4.470 3.960 0.001 0.000 0.302 117 G C -0.615 174.409 174.900 0.206 0.000 1.311 117 G CA -1.015 44.169 45.100 0.140 0.000 1.030 117 G HN 0.422 nan 8.290 nan 0.000 0.509 118 N N 0.289 119.108 118.700 0.199 0.000 2.457 118 N HA 0.130 4.871 4.740 0.001 0.000 0.250 118 N C -1.094 174.602 175.510 0.310 0.000 0.982 118 N CA -0.342 52.846 53.050 0.230 0.000 0.941 118 N CB 1.504 40.106 38.487 0.193 0.000 1.120 118 N HN 0.316 nan 8.380 nan 0.000 0.505 119 W N 1.454 122.772 121.300 0.031 0.000 2.216 119 W HA 0.137 4.798 4.660 0.001 0.000 0.326 119 W C 0.398 176.933 176.519 0.028 0.000 1.319 119 W CA -0.545 56.813 57.345 0.021 0.000 1.213 119 W CB 0.382 29.854 29.460 0.020 0.000 1.171 119 W HN 0.101 nan 8.180 nan 0.000 0.557 120 V N 5.624 125.644 119.914 0.176 0.000 2.353 120 V HA 0.077 4.197 4.120 0.001 0.000 0.264 120 V C 0.367 176.533 176.094 0.120 0.000 1.049 120 V CA -0.800 61.566 62.300 0.110 0.000 0.896 120 V CB -0.784 31.061 31.823 0.037 0.000 1.025 120 V HN 0.487 nan 8.190 nan 0.000 0.475 121 N N 2.432 121.216 118.700 0.140 0.000 2.347 121 N HA 0.101 4.841 4.740 0.001 0.000 0.253 121 N C 1.581 177.143 175.510 0.086 0.000 1.274 121 N CA 0.280 53.411 53.050 0.135 0.000 0.941 121 N CB 0.422 38.986 38.487 0.129 0.000 1.200 121 N HN 0.687 nan 8.380 nan 0.000 0.514 122 S N -0.018 115.730 115.700 0.080 0.000 2.387 122 S HA -0.231 4.240 4.470 0.001 0.000 0.230 122 S C 1.159 175.785 174.600 0.044 0.000 1.035 122 S CA 1.645 59.879 58.200 0.056 0.000 1.014 122 S CB -0.493 62.739 63.200 0.053 0.000 0.836 122 S HN 0.792 nan 8.310 nan 0.000 0.466 123 D N 0.971 121.399 120.400 0.047 0.000 2.363 123 D HA 0.201 4.841 4.640 0.001 0.000 0.226 123 D C 1.341 177.661 176.300 0.034 0.000 1.020 123 D CA 0.620 54.642 54.000 0.038 0.000 0.892 123 D CB -0.949 39.875 40.800 0.040 0.000 0.900 123 D HN 0.693 nan 8.370 nan 0.000 0.531 124 G N 0.006 108.829 108.800 0.037 0.000 2.143 124 G HA2 -0.242 3.718 3.960 0.001 0.000 0.248 124 G HA3 -0.242 3.718 3.960 0.001 0.000 0.248 124 G C 0.352 175.271 174.900 0.032 0.000 0.991 124 G CA 0.626 45.742 45.100 0.026 0.000 0.689 124 G HN 0.788 nan 8.290 nan 0.000 0.522 125 T N -1.452 113.132 114.554 0.051 0.000 2.949 125 T HA 0.802 5.152 4.350 0.001 0.000 0.287 125 T C 0.364 175.116 174.700 0.086 0.000 1.034 125 T CA -0.450 61.686 62.100 0.059 0.000 1.018 125 T CB 2.625 71.533 68.868 0.067 0.000 1.135 125 T HN 1.272 nan 8.240 nan 0.000 0.532 126 I N -1.713 118.910 120.570 0.088 0.000 2.797 126 I HA 0.783 4.953 4.170 0.001 0.000 0.307 126 I C -0.925 175.286 176.117 0.156 0.000 1.033 126 I CA -1.578 59.801 61.300 0.132 0.000 1.071 126 I CB 1.655 39.727 38.000 0.119 0.000 1.255 126 I HN 0.627 nan 8.210 nan 0.000 0.445 127 F N 4.362 124.347 119.950 0.058 0.000 2.411 127 F HA 0.508 5.036 4.527 0.000 0.000 0.350 127 F C -1.303 174.535 175.800 0.064 0.000 1.114 127 F CA -0.285 57.735 58.000 0.033 0.000 1.135 127 F CB 0.732 39.718 39.000 -0.024 0.000 1.120 127 F HN 0.472 nan 8.300 nan 0.000 0.495 128 Y N 7.916 127.652 120.300 -0.941 0.000 2.409 128 Y HA 0.491 5.041 4.550 0.001 0.000 0.343 128 Y C -2.358 172.860 175.900 -1.137 0.000 0.973 128 Y CA -2.872 54.777 58.100 -0.752 0.000 1.064 128 Y CB 1.483 39.713 38.460 -0.384 0.000 1.207 128 Y HN 0.486 nan 8.280 nan 0.000 0.452 129 P HA -0.067 nan 4.420 nan 0.000 0.266 129 P C -0.634 176.165 177.300 -0.835 0.000 1.186 129 P CA 1.103 63.593 63.100 -1.017 0.000 0.767 129 P CB 0.339 31.259 31.700 -1.300 0.000 0.820 130 Y N -0.571 119.481 120.300 -0.413 0.000 2.802 130 Y HA -0.316 4.234 4.550 0.001 0.000 0.485 130 Y C 1.798 177.355 175.900 -0.572 0.000 1.190 130 Y CA 1.616 59.293 58.100 -0.705 0.000 2.757 130 Y CB -2.631 35.138 38.460 -1.151 0.000 0.919 130 Y HN 0.479 nan 8.280 nan 0.000 0.540 131 I N -1.875 118.566 120.570 -0.214 0.000 3.228 131 I HA 0.551 4.721 4.170 0.001 0.000 0.279 131 I C 1.635 177.711 176.117 -0.068 0.000 1.221 131 I CA 1.008 62.298 61.300 -0.016 0.000 1.458 131 I CB -0.005 38.036 38.000 0.069 0.000 1.105 131 I HN 0.670 nan 8.210 nan 0.000 0.445 132 G N 2.174 110.806 108.800 -0.280 0.000 2.496 132 G HA2 -0.244 3.717 3.960 0.001 0.000 0.243 132 G HA3 -0.244 3.717 3.960 0.001 0.000 0.243 132 G C -0.419 174.347 174.900 -0.224 0.000 1.176 132 G CA -0.104 44.852 45.100 -0.240 0.000 0.940 132 G HN 0.427 nan 8.290 nan 0.000 0.573 133 K N 0.078 120.491 120.400 0.023 0.000 2.322 133 K HA 0.530 4.850 4.320 0.001 0.000 0.283 133 K C -0.291 176.317 176.600 0.014 0.000 1.042 133 K CA -0.264 56.056 56.287 0.055 0.000 0.958 133 K CB 1.697 34.264 32.500 0.111 0.000 0.984 133 K HN 0.435 nan 8.250 nan 0.000 0.473 134 V N 3.022 122.941 119.914 0.008 0.000 2.540 134 V HA 0.128 4.249 4.120 0.001 0.000 0.302 134 V C -0.407 175.693 176.094 0.009 0.000 1.035 134 V CA -0.926 61.371 62.300 -0.005 0.000 0.873 134 V CB 1.648 33.448 31.823 -0.038 0.000 0.992 134 V HN 0.657 nan 8.190 nan 0.000 0.428 135 Q N 2.783 122.586 119.800 0.005 0.000 2.288 135 Q HA 0.444 4.785 4.340 0.001 0.000 0.258 135 Q C 0.208 176.205 176.000 -0.004 0.000 0.957 135 Q CA 0.252 56.059 55.803 0.006 0.000 0.919 135 Q CB 1.558 30.300 28.738 0.006 0.000 1.185 135 Q HN 0.743 nan 8.270 nan 0.000 0.408 136 V N 0.733 120.645 119.914 -0.003 0.000 3.229 136 V HA 0.590 4.710 4.120 0.001 0.000 0.239 136 V C 0.607 176.688 176.094 -0.022 0.000 1.390 136 V CA 0.173 62.465 62.300 -0.012 0.000 1.231 136 V CB -0.585 31.234 31.823 -0.006 0.000 1.025 136 V HN 0.683 nan 8.190 nan 0.000 0.461 137 A N 1.250 124.059 122.820 -0.019 0.000 2.520 137 A HA 0.496 4.817 4.320 0.001 0.000 0.245 137 A C 1.630 179.186 177.584 -0.048 0.000 1.072 137 A CA 1.056 53.071 52.037 -0.037 0.000 0.761 137 A CB -0.761 18.224 19.000 -0.025 0.000 1.004 137 A HN 2.217 nan 8.150 nan 0.000 0.499 138 G N 1.700 110.452 108.800 -0.079 0.000 2.176 138 G HA2 -0.215 3.745 3.960 0.001 0.000 0.253 138 G HA3 -0.215 3.745 3.960 0.001 0.000 0.253 138 G C 0.296 175.149 174.900 -0.078 0.000 0.979 138 G CA 0.758 45.809 45.100 -0.081 0.000 0.641 138 G HN 0.836 nan 8.290 nan 0.000 0.530 139 K N 0.720 121.079 120.400 -0.069 0.000 2.139 139 K HA 0.632 4.952 4.320 0.001 0.000 0.243 139 K C 0.662 177.235 176.600 -0.046 0.000 0.983 139 K CA 0.029 56.287 56.287 -0.049 0.000 0.890 139 K CB 1.227 33.709 32.500 -0.031 0.000 1.090 139 K HN 0.281 nan 8.250 nan 0.000 0.445 140 T N -2.525 112.016 114.554 -0.022 0.000 2.934 140 T HA 0.144 4.494 4.350 0.001 0.000 0.283 140 T C 1.459 176.174 174.700 0.025 0.000 1.005 140 T CA -0.821 61.285 62.100 0.010 0.000 1.041 140 T CB 1.185 70.058 68.868 0.009 0.000 1.042 140 T HN 0.360 nan 8.240 nan 0.000 0.505 141 V N -0.033 119.915 119.914 0.056 0.000 2.469 141 V HA -0.125 3.995 4.120 0.001 0.000 0.251 141 V C 2.385 178.494 176.094 0.024 0.000 1.064 141 V CA 1.891 64.215 62.300 0.041 0.000 1.066 141 V CB -1.694 30.164 31.823 0.059 0.000 0.667 141 V HN 0.874 nan 8.190 nan 0.000 0.461 142 S N -0.033 115.684 115.700 0.029 0.000 2.356 142 S HA -0.257 4.214 4.470 0.001 0.000 0.223 142 S C 2.013 176.617 174.600 0.006 0.000 1.032 142 S CA 2.095 60.307 58.200 0.020 0.000 1.005 142 S CB -0.414 62.799 63.200 0.021 0.000 0.867 142 S HN 0.744 nan 8.310 nan 0.000 0.449 143 Q N 0.386 120.187 119.800 0.002 0.000 2.030 143 Q HA -0.102 4.238 4.340 0.001 0.000 0.204 143 Q C 2.333 178.324 176.000 -0.015 0.000 0.986 143 Q CA 1.666 57.465 55.803 -0.007 0.000 0.843 143 Q CB -0.401 28.330 28.738 -0.011 0.000 0.904 143 Q HN 0.356 nan 8.270 nan 0.000 0.420 144 V N 0.948 120.851 119.914 -0.019 0.000 2.332 144 V HA -0.323 3.797 4.120 0.001 0.000 0.248 144 V C 2.312 178.377 176.094 -0.049 0.000 1.055 144 V CA 2.224 64.502 62.300 -0.036 0.000 1.038 144 V CB -0.723 31.077 31.823 -0.039 0.000 0.651 144 V HN 0.369 nan 8.190 nan 0.000 0.450 145 R N -0.113 120.369 120.500 -0.030 0.000 2.081 145 R HA -0.198 4.143 4.340 0.001 0.000 0.235 145 R C 2.370 178.657 176.300 -0.022 0.000 1.131 145 R CA 1.671 57.755 56.100 -0.026 0.000 0.960 145 R CB -0.197 30.107 30.300 0.007 0.000 0.856 145 R HN 0.533 nan 8.270 nan 0.000 0.436 146 Q N 0.679 120.470 119.800 -0.014 0.000 2.046 146 Q HA -0.180 4.161 4.340 0.001 0.000 0.200 146 Q C 1.757 177.747 176.000 -0.016 0.000 0.975 146 Q CA 1.552 57.350 55.803 -0.009 0.000 0.836 146 Q CB -0.562 28.173 28.738 -0.005 0.000 0.896 146 Q HN 0.417 nan 8.270 nan 0.000 0.428 147 D N 0.897 121.282 120.400 -0.024 0.000 2.116 147 D HA -0.132 4.508 4.640 0.001 0.000 0.193 147 D C 1.950 178.227 176.300 -0.039 0.000 0.998 147 D CA 1.016 55.000 54.000 -0.027 0.000 0.836 147 D CB -0.200 40.582 40.800 -0.030 0.000 0.951 147 D HN 0.215 nan 8.370 nan 0.000 0.449 148 I N -0.009 120.515 120.570 -0.077 0.000 2.252 148 I HA -0.225 3.946 4.170 0.001 0.000 0.245 148 I C 2.297 178.378 176.117 -0.061 0.000 1.102 148 I CA 1.105 62.331 61.300 -0.123 0.000 1.385 148 I CB -0.516 37.319 38.000 -0.274 0.000 1.064 148 I HN 0.031 nan 8.210 nan 0.000 0.414 149 T N 0.777 115.310 114.554 -0.035 0.000 2.652 149 T HA -0.185 4.166 4.350 0.001 0.000 0.267 149 T C 2.120 176.830 174.700 0.018 0.000 1.039 149 T CA 2.057 64.159 62.100 0.003 0.000 1.153 149 T CB -0.402 68.473 68.868 0.011 0.000 0.863 149 T HN 0.512 nan 8.240 nan 0.000 0.428 150 S N 2.224 117.930 115.700 0.010 0.000 2.353 150 S HA -0.153 4.318 4.470 0.001 0.000 0.222 150 S C 2.068 176.687 174.600 0.031 0.000 1.035 150 S CA 0.960 59.169 58.200 0.015 0.000 1.025 150 S CB -0.479 62.726 63.200 0.008 0.000 0.902 150 S HN 0.432 nan 8.310 nan 0.000 0.440 151 R N 0.341 120.866 120.500 0.042 0.000 2.120 151 R HA 0.134 4.475 4.340 0.001 0.000 0.234 151 R C 2.039 178.435 176.300 0.160 0.000 1.123 151 R CA 0.898 57.048 56.100 0.084 0.000 0.975 151 R CB -0.489 29.857 30.300 0.077 0.000 0.866 151 R HN 0.268 nan 8.270 nan 0.000 0.446 152 L N 0.576 121.883 121.223 0.140 0.000 2.478 152 L HA -0.028 4.312 4.340 0.001 0.000 0.223 152 L C 1.510 178.482 176.870 0.170 0.000 1.140 152 L CA 1.687 56.654 54.840 0.213 0.000 0.842 152 L CB -0.374 41.765 42.059 0.134 0.000 0.953 152 L HN 0.067 nan 8.230 nan 0.000 0.452 153 T N -1.677 112.927 114.554 0.082 0.000 2.915 153 T HA -0.158 4.192 4.350 0.001 0.000 0.269 153 T C 1.781 176.463 174.700 -0.030 0.000 1.071 153 T CA 1.593 63.709 62.100 0.026 0.000 1.132 153 T CB -0.240 68.632 68.868 0.008 0.000 0.878 153 T HN 0.574 nan 8.240 nan 0.000 0.479 154 T N -0.508 113.992 114.554 -0.090 0.000 3.085 154 T HA -0.013 4.337 4.350 0.001 0.000 0.263 154 T C 1.376 175.780 174.700 -0.493 0.000 1.127 154 T CA 0.642 62.552 62.100 -0.316 0.000 1.103 154 T CB -0.326 68.262 68.868 -0.467 0.000 0.921 154 T HN 0.509 nan 8.240 nan 0.000 0.510 155 Y N 0.997 121.268 120.300 -0.050 0.000 2.581 155 Y HA 0.496 5.047 4.550 0.001 0.000 0.271 155 Y C 1.005 176.831 175.900 -0.123 0.000 1.100 155 Y CA -0.992 57.033 58.100 -0.124 0.000 1.281 155 Y CB 0.529 38.868 38.460 -0.200 0.000 1.237 155 Y HN 0.343 nan 8.280 nan 0.000 0.514 156 I N -0.571 120.036 120.570 0.062 0.000 2.569 156 I HA 0.484 4.654 4.170 0.001 0.000 0.296 156 I C -0.597 175.536 176.117 0.028 0.000 1.028 156 I CA -1.067 60.238 61.300 0.009 0.000 1.082 156 I CB 2.384 40.311 38.000 -0.121 0.000 1.264 156 I HN -0.033 nan 8.210 nan 0.000 0.429 157 E N 4.589 124.818 120.200 0.048 0.000 2.257 157 E HA 0.186 4.536 4.350 0.001 0.000 0.278 157 E C -0.112 176.523 176.600 0.059 0.000 1.049 157 E CA -0.076 56.349 56.400 0.042 0.000 0.876 157 E CB 0.628 30.351 29.700 0.039 0.000 1.035 157 E HN 0.797 nan 8.360 nan 0.000 0.419 158 S N 3.932 119.657 115.700 0.042 0.000 3.578 158 S HA -0.094 4.377 4.470 0.001 0.000 0.449 158 S C -2.526 172.116 174.600 0.070 0.000 0.853 158 S CA -0.098 58.130 58.200 0.045 0.000 1.348 158 S CB -0.775 62.448 63.200 0.039 0.000 0.907 158 S HN 0.548 nan 8.310 nan 0.000 0.627 159 P HA 0.348 nan 4.420 nan 0.000 0.281 159 P C -0.692 176.672 177.300 0.107 0.000 1.252 159 P CA -0.266 62.886 63.100 0.087 0.000 0.778 159 P CB 0.600 32.337 31.700 0.061 0.000 0.895 160 Q N 2.143 122.048 119.800 0.175 0.000 2.400 160 Q HA 0.419 4.759 4.340 0.001 0.000 0.255 160 Q C -0.631 175.583 176.000 0.358 0.000 1.008 160 Q CA -0.514 55.413 55.803 0.207 0.000 0.841 160 Q CB 1.442 30.285 28.738 0.175 0.000 1.220 160 Q HN 0.190 nan 8.270 nan 0.000 0.474 161 V N 2.064 122.135 119.914 0.261 0.000 2.604 161 V HA 0.469 4.589 4.120 0.001 0.000 0.305 161 V C -0.496 175.761 176.094 0.271 0.000 1.043 161 V CA -0.727 61.711 62.300 0.229 0.000 0.888 161 V CB 2.397 34.260 31.823 0.066 0.000 0.995 161 V HN 0.586 nan 8.190 nan 0.000 0.429 162 D N 1.938 122.491 120.400 0.256 0.000 2.477 162 D HA 0.789 5.429 4.640 0.001 0.000 0.234 162 D C -1.485 174.843 176.300 0.047 0.000 1.048 162 D CA -0.253 53.867 54.000 0.200 0.000 0.959 162 D CB 2.496 43.515 40.800 0.366 0.000 1.408 162 D HN 0.291 nan 8.370 nan 0.000 0.496 163 V N 1.300 121.237 119.914 0.037 0.000 2.777 163 V HA 0.658 4.778 4.120 0.001 0.000 0.306 163 V C -0.481 175.619 176.094 0.009 0.000 1.112 163 V CA -0.600 61.696 62.300 -0.007 0.000 0.917 163 V CB 1.560 33.365 31.823 -0.030 0.000 1.018 163 V HN 0.792 nan 8.190 nan 0.000 0.426 164 S N 4.223 119.914 115.700 -0.016 0.000 2.794 164 S HA 0.754 5.225 4.470 0.001 0.000 0.299 164 S C -1.227 173.314 174.600 -0.099 0.000 1.179 164 S CA -0.942 57.245 58.200 -0.022 0.000 0.838 164 S CB 2.025 65.225 63.200 0.000 0.000 1.206 164 S HN 0.400 nan 8.310 nan 0.000 0.523 165 I N 1.790 122.237 120.570 -0.205 0.000 2.307 165 I HA 0.412 4.582 4.170 0.001 0.000 0.289 165 I C 1.286 177.152 176.117 -0.419 0.000 1.021 165 I CA -0.618 60.403 61.300 -0.465 0.000 1.224 165 I CB 0.330 37.637 38.000 -1.155 0.000 1.376 165 I HN 0.968 nan 8.210 nan 0.000 0.470 166 A N 5.391 128.058 122.820 -0.255 0.000 2.014 166 A HA 0.384 4.704 4.320 0.001 0.000 0.218 166 A C 1.079 178.560 177.584 -0.172 0.000 1.163 166 A CA 1.086 53.031 52.037 -0.152 0.000 0.652 166 A CB 0.139 19.094 19.000 -0.074 0.000 0.808 166 A HN 0.773 nan 8.150 nan 0.000 0.449 167 A N -1.139 121.514 122.820 -0.278 0.000 2.429 167 A HA 0.619 4.939 4.320 0.001 0.000 0.289 167 A C -1.199 176.209 177.584 -0.294 0.000 1.043 167 A CA -0.510 51.404 52.037 -0.205 0.000 0.722 167 A CB 0.375 19.287 19.000 -0.147 0.000 1.243 167 A HN 0.177 nan 8.150 nan 0.000 0.415 168 F N 2.395 122.292 119.950 -0.088 0.000 2.406 168 F HA 0.386 4.913 4.527 0.001 0.000 0.358 168 F C 1.480 177.251 175.800 -0.048 0.000 1.161 168 F CA 0.071 58.021 58.000 -0.083 0.000 1.185 168 F CB 0.913 39.819 39.000 -0.156 0.000 1.421 168 F HN 0.719 nan 8.300 nan 0.000 0.576 169 R N -0.036 120.505 120.500 0.068 0.000 2.344 169 R HA 0.016 4.356 4.340 0.001 0.000 0.209 169 R C 2.026 178.338 176.300 0.020 0.000 0.886 169 R CA 0.833 56.937 56.100 0.007 0.000 1.040 169 R CB 0.405 30.640 30.300 -0.109 0.000 1.114 169 R HN 0.569 nan 8.270 nan 0.000 0.547 170 S N 0.288 116.012 115.700 0.040 0.000 2.406 170 S HA 0.000 4.471 4.470 0.001 0.000 0.224 170 S C 0.791 175.325 174.600 -0.110 0.000 1.030 170 S CA 0.205 58.392 58.200 -0.023 0.000 0.958 170 S CB 0.149 63.331 63.200 -0.029 0.000 0.811 170 S HN 0.131 nan 8.310 nan 0.000 0.489 171 Q N 1.300 121.097 119.800 -0.006 0.000 2.342 171 Q HA 0.693 5.034 4.340 0.001 0.000 0.267 171 Q C -0.913 175.213 176.000 0.210 0.000 1.038 171 Q CA -0.714 55.075 55.803 -0.024 0.000 0.832 171 Q CB 2.151 30.901 28.738 0.021 0.000 1.323 171 Q HN 0.534 nan 8.270 nan 0.000 0.448 172 K N -0.956 119.677 120.400 0.388 0.000 2.607 172 K HA 0.725 5.046 4.320 0.001 0.000 0.287 172 K C -1.603 174.887 176.600 -0.184 0.000 0.996 172 K CA -0.804 55.510 56.287 0.046 0.000 0.876 172 K CB 1.264 33.740 32.500 -0.040 0.000 1.496 172 K HN 0.339 nan 8.250 nan 0.000 0.415 173 V N 1.020 120.737 119.914 -0.328 0.000 2.962 173 V HA 0.425 4.545 4.120 0.001 0.000 0.313 173 V C -1.618 174.178 176.094 -0.497 0.000 1.099 173 V CA -0.895 61.179 62.300 -0.377 0.000 0.971 173 V CB 1.690 33.434 31.823 -0.131 0.000 1.028 173 V HN 0.692 nan 8.190 nan 0.000 0.430 174 Y N 1.770 122.092 120.300 0.036 0.000 2.369 174 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 174 Y C 0.109 176.044 175.900 0.058 0.000 0.961 174 Y CA -0.920 57.206 58.100 0.044 0.000 1.186 174 Y CB 1.432 39.915 38.460 0.039 0.000 1.139 174 Y HN 0.291 nan 8.280 nan 0.000 0.494 175 V N 4.387 124.397 119.914 0.161 0.000 2.240 175 V HA 0.310 4.430 4.120 0.001 0.000 0.265 175 V C 0.078 176.252 176.094 0.134 0.000 1.073 175 V CA -0.584 61.788 62.300 0.120 0.000 0.857 175 V CB -0.145 31.713 31.823 0.059 0.000 1.114 175 V HN 0.882 nan 8.190 nan 0.000 0.469 176 T N 0.594 115.259 114.554 0.186 0.000 2.949 176 T HA 0.971 5.321 4.350 0.001 0.000 0.287 176 T C 0.398 175.205 174.700 0.177 0.000 1.034 176 T CA -0.049 62.172 62.100 0.202 0.000 1.018 176 T CB 2.282 71.303 68.868 0.254 0.000 1.135 176 T HN 1.299 nan 8.240 nan 0.000 0.532 177 G N 0.550 109.433 108.800 0.137 0.000 2.341 177 G HA2 -0.024 3.936 3.960 0.001 0.000 0.196 177 G HA3 -0.024 3.936 3.960 0.001 0.000 0.196 177 G C -0.955 173.890 174.900 -0.092 0.000 1.231 177 G CA -0.712 44.323 45.100 -0.108 0.000 1.155 177 G HN 0.708 nan 8.290 nan 0.000 0.529 178 E N 1.194 121.286 120.200 -0.180 0.000 2.325 178 E HA 0.364 4.714 4.350 0.001 0.000 0.295 178 E C 0.750 177.305 176.600 -0.076 0.000 1.461 178 E CA 0.270 56.609 56.400 -0.101 0.000 1.698 178 E CB 0.264 29.898 29.700 -0.110 0.000 1.496 178 E HN 1.043 nan 8.360 nan 0.000 0.474 179 V N -2.911 116.974 119.914 -0.049 0.000 2.769 179 V HA 0.654 4.774 4.120 0.001 0.000 0.312 179 V C 1.458 177.541 176.094 -0.019 0.000 1.058 179 V CA -0.466 61.816 62.300 -0.030 0.000 0.952 179 V CB 1.662 33.476 31.823 -0.015 0.000 1.019 179 V HN 0.176 nan 8.190 nan 0.000 0.445 180 A N 2.881 125.690 122.820 -0.019 0.000 1.884 180 A HA -0.161 4.159 4.320 0.001 0.000 0.219 180 A C 0.986 178.567 177.584 -0.004 0.000 1.197 180 A CA 2.293 54.321 52.037 -0.015 0.000 0.637 180 A CB -1.090 17.901 19.000 -0.016 0.000 0.827 180 A HN 1.015 nan 8.150 nan 0.000 0.450 181 N N -0.327 118.374 118.700 0.001 0.000 2.623 181 N HA 0.393 5.134 4.740 0.001 0.000 0.256 181 N C -1.247 174.276 175.510 0.021 0.000 1.045 181 N CA -0.258 52.799 53.050 0.011 0.000 0.863 181 N CB 1.796 40.288 38.487 0.008 0.000 1.182 181 N HN 0.182 nan 8.380 nan 0.000 0.523 182 S N 1.071 116.790 115.700 0.031 0.000 2.576 182 S HA 0.743 5.213 4.470 0.001 0.000 0.276 182 S C 0.804 175.440 174.600 0.060 0.000 1.339 182 S CA -0.358 57.873 58.200 0.052 0.000 1.039 182 S CB 1.251 64.489 63.200 0.064 0.000 0.902 182 S HN 0.747 nan 8.310 nan 0.000 0.516 183 G N 1.276 110.125 108.800 0.081 0.000 2.337 183 G HA2 0.218 4.178 3.960 0.001 0.000 0.298 183 G HA3 0.218 4.178 3.960 0.001 0.000 0.298 183 G C -1.781 173.179 174.900 0.101 0.000 1.335 183 G CA -1.139 44.016 45.100 0.091 0.000 0.875 183 G HN 0.555 nan 8.290 nan 0.000 0.579 184 K N 0.028 120.490 120.400 0.102 0.000 2.219 184 K HA 0.491 4.811 4.320 0.001 0.000 0.258 184 K C -0.228 176.369 176.600 -0.006 0.000 1.008 184 K CA -0.013 56.300 56.287 0.043 0.000 0.928 184 K CB 0.675 33.207 32.500 0.054 0.000 0.983 184 K HN 0.525 nan 8.250 nan 0.000 0.484 185 Q N 0.474 120.239 119.800 -0.057 0.000 2.271 185 Q HA 0.345 4.686 4.340 0.001 0.000 0.268 185 Q C -1.264 174.694 176.000 -0.070 0.000 1.021 185 Q CA -0.768 55.003 55.803 -0.054 0.000 0.802 185 Q CB 2.199 30.904 28.738 -0.055 0.000 1.282 185 Q HN 0.716 nan 8.270 nan 0.000 0.431 186 A N 3.220 126.004 122.820 -0.060 0.000 2.498 186 A HA 0.242 4.563 4.320 0.001 0.000 0.239 186 A C 0.099 177.622 177.584 -0.102 0.000 1.068 186 A CA -0.194 51.812 52.037 -0.052 0.000 0.766 186 A CB 0.182 19.158 19.000 -0.040 0.000 1.003 186 A HN 0.611 nan 8.150 nan 0.000 0.497 187 I N 3.123 123.683 120.570 -0.016 0.000 2.452 187 I HA 0.190 4.360 4.170 0.001 0.000 0.287 187 I C 1.234 177.228 176.117 -0.204 0.000 1.079 187 I CA 0.768 62.072 61.300 0.008 0.000 1.387 187 I CB -0.106 38.018 38.000 0.207 0.000 1.404 187 I HN 0.917 nan 8.210 nan 0.000 0.522 188 T N 2.892 117.148 114.554 -0.497 0.000 2.678 188 T HA 0.286 4.637 4.350 0.001 0.000 0.260 188 T C 0.984 175.306 174.700 -0.629 0.000 0.932 188 T CA -0.676 60.604 62.100 -1.367 0.000 1.043 188 T CB 0.971 68.870 68.868 -1.616 0.000 1.413 188 T HN 0.541 nan 8.240 nan 0.000 0.568 189 N N 0.028 118.379 118.700 -0.583 0.000 2.461 189 N HA 0.090 4.830 4.740 0.001 0.000 0.188 189 N C 0.126 175.719 175.510 0.139 0.000 1.134 189 N CA 0.008 53.083 53.050 0.042 0.000 0.878 189 N CB -0.139 38.421 38.487 0.123 0.000 0.972 189 N HN 0.640 nan 8.380 nan 0.000 0.456 190 I N 1.316 121.817 120.570 -0.115 0.000 2.404 190 I HA 0.347 4.518 4.170 0.001 0.000 0.293 190 I C -2.362 173.459 176.117 -0.495 0.000 0.992 190 I CA -2.383 58.782 61.300 -0.226 0.000 1.149 190 I CB 1.847 39.722 38.000 -0.209 0.000 1.315 190 I HN -0.307 nan 8.210 nan 0.000 0.446 191 P HA 0.054 nan 4.420 nan 0.000 0.267 191 P C -0.905 176.104 177.300 -0.485 0.000 1.201 191 P CA -0.146 62.369 63.100 -0.974 0.000 0.775 191 P CB 0.557 31.815 31.700 -0.736 0.000 0.854 192 L N 2.643 123.630 121.223 -0.394 0.000 2.406 192 L HA 0.452 4.792 4.340 0.001 0.000 0.270 192 L C -0.130 176.621 176.870 -0.199 0.000 0.982 192 L CA -0.040 54.654 54.840 -0.242 0.000 0.843 192 L CB 1.078 43.021 42.059 -0.193 0.000 1.225 192 L HN 0.463 nan 8.230 nan 0.000 0.412 193 T N 0.646 115.109 114.554 -0.151 0.000 2.948 193 T HA 0.447 4.797 4.350 0.001 0.000 0.285 193 T C 1.375 176.044 174.700 -0.053 0.000 1.019 193 T CA -0.321 61.720 62.100 -0.099 0.000 1.013 193 T CB 1.278 70.090 68.868 -0.092 0.000 1.117 193 T HN 0.217 nan 8.240 nan 0.000 0.533 194 V N 0.899 120.810 119.914 -0.005 0.000 2.278 194 V HA -0.232 3.889 4.120 0.001 0.000 0.251 194 V C 2.814 178.908 176.094 -0.000 0.000 1.062 194 V CA 1.994 64.305 62.300 0.018 0.000 1.038 194 V CB -0.969 30.896 31.823 0.070 0.000 0.646 194 V HN 0.791 nan 8.190 nan 0.000 0.447 195 M N -0.558 119.034 119.600 -0.013 0.000 2.108 195 M HA -0.177 4.304 4.480 0.001 0.000 0.261 195 M C 2.069 178.350 176.300 -0.032 0.000 1.066 195 M CA 1.809 57.097 55.300 -0.020 0.000 1.107 195 M CB -1.224 31.357 32.600 -0.032 0.000 1.356 195 M HN 0.454 nan 8.290 nan 0.000 0.406 196 D N 0.152 120.520 120.400 -0.054 0.000 2.097 196 D HA -0.084 4.556 4.640 0.001 0.000 0.195 196 D C 1.884 178.153 176.300 -0.053 0.000 0.989 196 D CA 1.634 55.594 54.000 -0.066 0.000 0.827 196 D CB -0.073 40.666 40.800 -0.102 0.000 0.966 196 D HN 0.327 nan 8.370 nan 0.000 0.456 197 A N 1.100 123.893 122.820 -0.045 0.000 1.969 197 A HA -0.115 4.205 4.320 0.001 0.000 0.218 197 A C 2.202 179.778 177.584 -0.014 0.000 1.169 197 A CA 0.719 52.738 52.037 -0.031 0.000 0.635 197 A CB -0.343 18.644 19.000 -0.023 0.000 0.810 197 A HN 0.114 nan 8.150 nan 0.000 0.445 198 I N 0.592 121.159 120.570 -0.006 0.000 2.286 198 I HA -0.185 3.985 4.170 0.001 0.000 0.245 198 I C 2.010 178.126 176.117 -0.002 0.000 1.104 198 I CA 1.139 62.442 61.300 0.004 0.000 1.397 198 I CB -1.566 36.446 38.000 0.020 0.000 1.072 198 I HN 0.415 nan 8.210 nan 0.000 0.417 199 N N 1.129 119.823 118.700 -0.010 0.000 2.171 199 N HA -0.080 4.661 4.740 0.001 0.000 0.184 199 N C 1.855 177.353 175.510 -0.018 0.000 1.021 199 N CA 1.401 54.442 53.050 -0.014 0.000 0.854 199 N CB 0.099 38.574 38.487 -0.020 0.000 0.994 199 N HN 0.271 nan 8.380 nan 0.000 0.426 200 A N 0.993 123.798 122.820 -0.025 0.000 2.125 200 A HA 0.066 4.387 4.320 0.001 0.000 0.219 200 A C 2.034 179.609 177.584 -0.016 0.000 1.156 200 A CA 1.391 53.412 52.037 -0.026 0.000 0.671 200 A CB -0.272 18.705 19.000 -0.039 0.000 0.794 200 A HN 0.333 nan 8.150 nan 0.000 0.459 201 A N -1.933 120.881 122.820 -0.010 0.000 2.251 201 A HA 0.437 4.757 4.320 0.001 0.000 0.209 201 A C 1.673 179.254 177.584 -0.006 0.000 1.187 201 A CA 1.074 53.109 52.037 -0.003 0.000 0.823 201 A CB -0.727 18.275 19.000 0.003 0.000 0.846 201 A HN 1.778 nan 8.150 nan 0.000 0.486 202 G N -2.466 106.328 108.800 -0.010 0.000 2.157 202 G HA2 0.267 4.228 3.960 0.001 0.000 0.239 202 G HA3 0.267 4.228 3.960 0.001 0.000 0.239 202 G C 1.325 176.216 174.900 -0.015 0.000 0.982 202 G CA 0.401 45.493 45.100 -0.012 0.000 0.650 202 G HN 2.408 nan 8.290 nan 0.000 0.527 203 G N -1.464 107.328 108.800 -0.012 0.000 2.610 203 G HA2 0.162 4.122 3.960 0.001 0.000 0.304 203 G HA3 0.162 4.122 3.960 0.001 0.000 0.304 203 G C -0.192 174.696 174.900 -0.020 0.000 1.309 203 G CA -0.313 44.779 45.100 -0.013 0.000 0.906 203 G HN 1.226 nan 8.290 nan 0.000 0.521 204 L N 0.617 121.822 121.223 -0.030 0.000 2.375 204 L HA 0.666 5.006 4.340 0.001 0.000 0.271 204 L C 1.353 178.181 176.870 -0.069 0.000 1.107 204 L CA -0.273 54.539 54.840 -0.047 0.000 0.806 204 L CB 1.181 43.207 42.059 -0.054 0.000 1.146 204 L HN 1.186 nan 8.230 nan 0.000 0.447 205 A N 1.673 124.451 122.820 -0.069 0.000 2.296 205 A HA 0.569 4.889 4.320 0.001 0.000 0.264 205 A C 1.150 178.674 177.584 -0.099 0.000 1.097 205 A CA 0.385 52.380 52.037 -0.071 0.000 0.811 205 A CB 0.354 19.321 19.000 -0.056 0.000 1.072 205 A HN 0.929 nan 8.150 nan 0.000 0.495 206 A N 0.454 123.220 122.820 -0.090 0.000 1.834 206 A HA -0.105 4.216 4.320 0.001 0.000 0.216 206 A C 0.935 178.444 177.584 -0.126 0.000 1.203 206 A CA 1.936 53.907 52.037 -0.109 0.000 0.621 206 A CB -0.983 17.967 19.000 -0.082 0.000 0.841 206 A HN 0.920 nan 8.150 nan 0.000 0.446 207 D N -0.112 120.232 120.400 -0.093 0.000 2.896 207 D HA 0.509 5.149 4.640 0.001 0.000 0.240 207 D C -0.267 175.986 176.300 -0.078 0.000 1.193 207 D CA 0.392 54.341 54.000 -0.086 0.000 0.983 207 D CB -0.185 40.579 40.800 -0.061 0.000 1.074 207 D HN 0.406 nan 8.370 nan 0.000 0.496 208 A N 0.824 123.583 122.820 -0.101 0.000 2.304 208 A HA 0.360 4.681 4.320 0.001 0.000 0.323 208 A C -0.092 177.488 177.584 -0.007 0.000 1.195 208 A CA -0.918 51.075 52.037 -0.072 0.000 0.826 208 A CB 0.924 19.877 19.000 -0.079 0.000 1.184 208 A HN 0.198 nan 8.150 nan 0.000 0.496 209 D N 3.820 124.235 120.400 0.025 0.000 2.600 209 D HA 0.005 4.645 4.640 0.001 0.000 0.226 209 D C 1.053 177.479 176.300 0.211 0.000 1.119 209 D CA -0.490 53.577 54.000 0.112 0.000 1.051 209 D CB -0.090 40.740 40.800 0.051 0.000 1.106 209 D HN 0.619 nan 8.370 nan 0.000 0.491 210 W N 2.582 123.854 121.300 -0.047 0.000 2.721 210 W HA 0.007 4.667 4.660 0.000 0.000 0.245 210 W C 0.692 177.217 176.519 0.010 0.000 1.276 210 W CA -0.127 57.205 57.345 -0.023 0.000 1.342 210 W CB -0.897 28.560 29.460 -0.005 0.000 1.135 210 W HN 0.219 nan 8.180 nan 0.000 0.654 211 R N 0.601 121.069 120.500 -0.053 0.000 2.276 211 R HA 0.042 4.383 4.340 0.001 0.000 0.196 211 R C 0.405 176.666 176.300 -0.064 0.000 0.961 211 R CA 0.600 56.582 56.100 -0.196 0.000 1.024 211 R CB -0.085 30.099 30.300 -0.193 0.000 0.940 211 R HN 0.028 nan 8.270 nan 0.000 0.480 212 N N 0.393 119.094 118.700 0.002 0.000 2.553 212 N HA 0.106 4.847 4.740 0.001 0.000 0.298 212 N C -0.898 174.635 175.510 0.038 0.000 1.596 212 N CA -0.082 52.982 53.050 0.022 0.000 0.910 212 N CB 1.518 40.028 38.487 0.038 0.000 1.336 212 N HN -0.144 nan 8.380 nan 0.000 0.497 213 V N 1.071 121.002 119.914 0.027 0.000 2.740 213 V HA 0.127 4.248 4.120 0.001 0.000 0.303 213 V C 0.610 176.737 176.094 0.055 0.000 1.054 213 V CA -0.168 62.149 62.300 0.028 0.000 1.106 213 V CB 1.484 33.322 31.823 0.026 0.000 0.957 213 V HN -0.002 nan 8.190 nan 0.000 0.486 214 V N 6.064 126.039 119.914 0.101 0.000 2.326 214 V HA 0.333 4.453 4.120 0.001 0.000 0.281 214 V C -0.347 175.810 176.094 0.106 0.000 1.015 214 V CA -0.484 61.890 62.300 0.122 0.000 0.823 214 V CB 1.281 33.228 31.823 0.206 0.000 1.009 214 V HN 0.640 nan 8.190 nan 0.000 0.436 215 L N 5.389 126.634 121.223 0.038 0.000 2.257 215 L HA 0.602 4.942 4.340 0.001 0.000 0.290 215 L C 0.412 177.307 176.870 0.043 0.000 1.044 215 L CA 0.688 55.544 54.840 0.025 0.000 0.810 215 L CB 1.456 43.473 42.059 -0.070 0.000 1.193 215 L HN 0.651 nan 8.230 nan 0.000 0.425 216 T N 4.412 119.014 114.554 0.080 0.000 2.910 216 T HA 0.267 4.617 4.350 0.001 0.000 0.323 216 T C -0.898 173.878 174.700 0.127 0.000 1.091 216 T CA -0.061 62.085 62.100 0.077 0.000 0.960 216 T CB -0.377 68.526 68.868 0.058 0.000 1.024 216 T HN 0.578 nan 8.240 nan 0.000 0.509 217 H N 3.091 122.165 119.070 0.007 0.000 2.539 217 H HA 0.347 4.903 4.556 0.001 0.000 0.332 217 H C 0.326 175.649 175.328 -0.008 0.000 1.031 217 H CA -0.723 55.333 56.048 0.015 0.000 1.206 217 H CB 0.182 29.962 29.762 0.029 0.000 1.446 217 H HN 0.705 nan 8.280 nan 0.000 0.496 218 N N 3.881 122.333 118.700 -0.414 0.000 2.696 218 N HA -0.198 4.542 4.740 0.001 0.000 0.256 218 N C 0.155 175.555 175.510 -0.182 0.000 1.031 218 N CA 0.444 53.276 53.050 -0.364 0.000 0.730 218 N CB -0.816 37.331 38.487 -0.566 0.000 0.894 218 N HN 1.157 nan 8.380 nan 0.000 0.544 219 G N 0.770 109.511 108.800 -0.099 0.000 2.386 219 G HA2 -0.325 3.635 3.960 0.001 0.000 0.295 219 G HA3 -0.325 3.635 3.960 0.001 0.000 0.295 219 G C -0.235 174.635 174.900 -0.051 0.000 0.979 219 G CA 1.097 46.161 45.100 -0.059 0.000 1.193 219 G HN 0.627 nan 8.290 nan 0.000 0.508 220 K N 0.511 120.890 120.400 -0.035 0.000 2.656 220 K HA 0.264 4.584 4.320 0.001 0.000 0.253 220 K C -0.742 175.861 176.600 0.006 0.000 1.002 220 K CA -0.976 55.302 56.287 -0.016 0.000 0.880 220 K CB 1.094 33.582 32.500 -0.020 0.000 1.232 220 K HN 0.065 nan 8.250 nan 0.000 0.456 221 D N 2.440 122.844 120.400 0.006 0.000 2.525 221 D HA 0.037 4.678 4.640 0.001 0.000 0.235 221 D C -0.583 175.721 176.300 0.006 0.000 1.137 221 D CA 0.986 54.994 54.000 0.013 0.000 0.868 221 D CB 1.090 41.898 40.800 0.014 0.000 1.180 221 D HN 0.406 nan 8.370 nan 0.000 0.465 222 T N 2.253 116.805 114.554 -0.003 0.000 3.071 222 T HA 0.240 4.591 4.350 0.001 0.000 0.311 222 T C 0.038 174.724 174.700 -0.023 0.000 1.042 222 T CA -0.808 61.272 62.100 -0.033 0.000 1.028 222 T CB 2.061 70.857 68.868 -0.121 0.000 1.068 222 T HN 0.140 nan 8.240 nan 0.000 0.451 223 K N 2.624 123.023 120.400 -0.002 0.000 2.144 223 K HA 0.681 5.001 4.320 0.001 0.000 0.270 223 K C -0.924 175.686 176.600 0.017 0.000 1.005 223 K CA -0.578 55.718 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 2.015 122.597 120.570 0.020 0.000 2.548 224 I HA 0.053 4.223 4.170 0.001 0.000 0.287 224 I C -0.763 175.353 176.117 -0.002 0.000 1.103 224 I CA -0.549 60.772 61.300 0.035 0.000 1.049 224 I CB 2.104 40.132 38.000 0.047 0.000 1.232 224 I HN 0.473 nan 8.210 nan 0.000 0.429 225 S N 6.663 122.344 115.700 -0.031 0.000 2.410 225 S HA 0.444 4.915 4.470 0.001 0.000 0.304 225 S C 0.840 175.349 174.600 -0.153 0.000 1.095 225 S CA -0.592 57.543 58.200 -0.110 0.000 1.089 225 S CB 0.570 63.709 63.200 -0.100 0.000 0.968 225 S HN 0.632 nan 8.310 nan 0.000 0.480 226 L N 4.594 125.713 121.223 -0.173 0.000 2.395 226 L HA 0.046 4.386 4.340 0.001 0.000 0.218 226 L C 1.992 178.653 176.870 -0.348 0.000 1.130 226 L CA 0.599 55.376 54.840 -0.104 0.000 0.826 226 L CB -0.553 41.595 42.059 0.149 0.000 0.941 226 L HN 0.802 nan 8.230 nan 0.000 0.451 227 Y N 1.440 121.116 120.300 -1.040 0.000 2.089 227 Y HA -0.287 4.264 4.550 0.000 0.000 0.282 227 Y C 2.541 178.159 175.900 -0.469 0.000 1.139 227 Y CA 1.425 58.806 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 0.861 123.350 122.820 -0.552 0.000 1.908 228 A HA -0.196 4.125 4.320 0.001 0.000 0.218 228 A C 2.468 179.856 177.584 -0.327 0.000 1.181 228 A CA 1.952 53.713 52.037 -0.459 0.000 0.627 228 A CB -1.292 17.582 19.000 -0.209 0.000 0.818 228 A HN 0.651 nan 8.150 nan 0.000 0.445 229 L N -1.157 119.930 121.223 -0.228 0.000 1.961 229 L HA -0.159 4.181 4.340 0.001 0.000 0.209 229 L C 2.872 179.668 176.870 -0.124 0.000 1.075 229 L CA 1.888 56.644 54.840 -0.139 0.000 0.749 229 L CB -0.274 41.739 42.059 -0.076 0.000 0.890 229 L HN 0.442 nan 8.230 nan 0.000 0.433 230 M N -1.343 118.207 119.600 -0.084 0.000 2.200 230 M HA -0.209 4.271 4.480 0.001 0.000 0.265 230 M C 2.181 178.464 176.300 -0.028 0.000 1.066 230 M CA 1.588 56.883 55.300 -0.009 0.000 1.127 230 M CB -0.295 32.371 32.600 0.110 0.000 1.379 230 M HN 0.338 nan 8.290 nan 0.000 0.420 231 Q N 0.312 120.051 119.800 -0.102 0.000 2.204 231 Q HA -0.059 4.281 4.340 0.001 0.000 0.198 231 Q C 1.602 177.468 176.000 -0.222 0.000 0.946 231 Q CA 0.829 56.566 55.803 -0.109 0.000 0.859 231 Q CB 0.495 29.206 28.738 -0.045 0.000 0.946 231 Q HN 0.168 nan 8.270 nan 0.000 0.474 232 K N -1.242 118.938 120.400 -0.367 0.000 2.348 232 K HA 0.247 4.568 4.320 0.001 0.000 0.194 232 K C 0.852 177.341 176.600 -0.186 0.000 1.052 232 K CA 0.853 56.957 56.287 -0.306 0.000 1.004 232 K CB 1.016 33.255 32.500 -0.434 0.000 0.873 232 K HN 0.296 nan 8.250 nan 0.000 0.523 233 G N 2.686 111.386 108.800 -0.167 0.000 2.140 233 G HA2 -0.215 3.745 3.960 0.001 0.000 0.211 233 G HA3 -0.215 3.745 3.960 0.001 0.000 0.211 233 G C -0.647 174.189 174.900 -0.107 0.000 1.013 233 G CA 0.111 45.144 45.100 -0.112 0.000 0.705 233 G HN 0.282 nan 8.290 nan 0.000 0.508 234 D N 0.722 121.045 120.400 -0.129 0.000 2.468 234 D HA 0.391 5.031 4.640 0.001 0.000 0.218 234 D C 1.785 178.025 176.300 -0.100 0.000 1.155 234 D CA -0.590 53.345 54.000 -0.110 0.000 0.924 234 D CB -0.145 40.583 40.800 -0.120 0.000 1.029 234 D HN 0.243 nan 8.370 nan 0.000 0.515 235 L N 2.400 123.568 121.223 -0.091 0.000 2.622 235 L HA -0.016 4.324 4.340 0.001 0.000 0.233 235 L C 1.978 178.774 176.870 -0.124 0.000 1.156 235 L CA 0.229 55.010 54.840 -0.097 0.000 0.866 235 L CB -0.329 41.680 42.059 -0.084 0.000 0.980 235 L HN 0.320 nan 8.230 nan 0.000 0.448 236 T N -0.590 113.896 114.554 -0.112 0.000 2.881 236 T HA -0.131 4.220 4.350 0.001 0.000 0.270 236 T C 1.834 176.433 174.700 -0.168 0.000 1.068 236 T CA 1.095 63.119 62.100 -0.126 0.000 1.131 236 T CB -0.029 68.794 68.868 -0.075 0.000 0.871 236 T HN 0.336 nan 8.240 nan 0.000 0.479 237 Q N 0.847 120.578 119.800 -0.115 0.000 2.451 237 Q HA 0.173 4.514 4.340 0.001 0.000 0.206 237 Q C 0.610 176.580 176.000 -0.049 0.000 0.947 237 Q CA 0.163 55.946 55.803 -0.033 0.000 0.937 237 Q CB -0.184 28.541 28.738 -0.021 0.000 1.025 237 Q HN 0.340 nan 8.270 nan 0.000 0.511 238 N N 0.713 119.292 118.700 -0.202 0.000 2.509 238 N HA 0.167 4.908 4.740 0.001 0.000 0.287 238 N C -1.397 173.890 175.510 -0.372 0.000 1.121 238 N CA -0.051 52.906 53.050 -0.154 0.000 0.977 238 N CB 0.577 38.998 38.487 -0.111 0.000 1.167 238 N HN -0.023 nan 8.380 nan 0.000 0.476 239 H N 0.365 119.417 119.070 -0.030 0.000 2.974 239 H HA 0.367 4.923 4.556 0.000 0.000 0.366 239 H C -0.973 174.320 175.328 -0.057 0.000 1.155 239 H CA -0.781 55.253 56.048 -0.023 0.000 1.186 239 H CB 1.363 31.123 29.762 -0.005 0.000 1.799 239 H HN 0.361 nan 8.280 nan 0.000 0.541 240 L N 3.078 124.328 121.223 0.045 0.000 2.380 240 L HA 0.304 4.645 4.340 0.001 0.000 0.273 240 L C -1.092 175.678 176.870 -0.167 0.000 1.138 240 L CA 0.053 54.825 54.840 -0.113 0.000 0.832 240 L CB 0.150 42.108 42.059 -0.168 0.000 1.124 240 L HN 0.512 nan 8.230 nan 0.000 0.454 241 L N 5.821 126.899 121.223 -0.242 0.000 2.307 241 L HA 0.409 4.749 4.340 0.001 0.000 0.282 241 L C -0.845 175.841 176.870 -0.307 0.000 1.051 241 L CA -0.561 54.180 54.840 -0.165 0.000 0.804 241 L CB 0.987 42.996 42.059 -0.083 0.000 1.197 241 L HN 0.574 nan 8.230 nan 0.000 0.431 242 Y N -0.104 120.188 120.300 -0.013 0.000 2.621 242 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 242 Y C 0.536 176.508 175.900 0.120 0.000 1.074 242 Y CA -0.736 57.415 58.100 0.085 0.000 1.149 242 Y CB 0.947 39.476 38.460 0.116 0.000 1.302 242 Y HN 0.453 nan 8.280 nan 0.000 0.501 243 H N 0.457 119.666 119.070 0.232 0.000 3.034 243 H HA 0.180 4.737 4.556 0.001 0.000 0.324 243 H C 0.908 176.323 175.328 0.145 0.000 1.015 243 H CA 1.686 57.813 56.048 0.133 0.000 1.429 243 H CB 0.282 30.115 29.762 0.117 0.000 1.429 243 H HN 0.937 nan 8.280 nan 0.000 0.585 244 G N 4.529 113.025 108.800 -0.507 0.000 2.279 244 G HA2 -0.257 3.703 3.960 0.001 0.000 0.223 244 G HA3 -0.257 3.703 3.960 0.001 0.000 0.223 244 G C 0.032 174.932 174.900 -0.000 0.000 1.015 244 G CA 0.130 45.032 45.100 -0.330 0.000 0.621 244 G HN 0.674 nan 8.290 nan 0.000 0.506 245 D N 0.790 121.223 120.400 0.055 0.000 2.474 245 D HA 0.380 5.021 4.640 0.001 0.000 0.232 245 D C 0.844 177.236 176.300 0.153 0.000 1.177 245 D CA 0.727 54.806 54.000 0.132 0.000 0.876 245 D CB 0.539 41.422 40.800 0.139 0.000 1.208 245 D HN 0.482 nan 8.370 nan 0.000 0.464 246 I N 1.388 122.058 120.570 0.166 0.000 2.436 246 I HA 0.222 4.392 4.170 0.001 0.000 0.289 246 I C -0.767 175.446 176.117 0.160 0.000 1.010 246 I CA -0.991 60.428 61.300 0.197 0.000 1.098 246 I CB 1.726 39.826 38.000 0.166 0.000 1.266 246 I HN 0.015 nan 8.210 nan 0.000 0.434 247 L N 7.459 128.782 121.223 0.168 0.000 2.318 247 L HA 0.498 4.838 4.340 0.001 0.000 0.277 247 L C -1.364 175.625 176.870 0.198 0.000 1.008 247 L CA -0.223 54.702 54.840 0.142 0.000 0.846 247 L CB 0.925 43.035 42.059 0.086 0.000 1.220 247 L HN 0.400 nan 8.230 nan 0.000 0.423 248 F N 6.045 126.024 119.950 0.048 0.000 2.427 248 F HA 0.653 5.181 4.527 0.001 0.000 0.346 248 F C -0.692 175.136 175.800 0.047 0.000 1.120 248 F CA -0.814 57.214 58.000 0.046 0.000 1.033 248 F CB 1.021 40.044 39.000 0.038 0.000 1.126 248 F HN 0.299 nan 8.300 nan 0.000 0.462 249 I N 8.838 128.964 120.570 -0.740 0.000 2.330 249 I HA 0.362 4.532 4.170 0.001 0.000 0.286 249 I C -2.268 173.279 176.117 -0.950 0.000 1.025 249 I CA -2.342 58.605 61.300 -0.588 0.000 1.197 249 I CB 0.752 38.594 38.000 -0.263 0.000 1.358 249 I HN 0.424 nan 8.210 nan 0.000 0.467 250 P HA 0.181 nan 4.420 nan 0.000 0.270 250 P C -0.360 176.845 177.300 -0.158 0.000 1.223 250 P CA -0.359 62.535 63.100 -0.343 0.000 0.785 250 P CB 0.531 32.227 31.700 -0.005 0.000 0.923 251 S N 0.759 116.436 115.700 -0.038 0.000 2.681 251 S HA 0.167 4.638 4.470 0.001 0.000 0.270 251 S C 0.967 175.565 174.600 -0.003 0.000 1.209 251 S CA -0.541 57.648 58.200 -0.018 0.000 0.988 251 S CB 0.055 63.263 63.200 0.013 0.000 1.006 251 S HN 0.512 nan 8.310 nan 0.000 0.558 252 N N -0.111 118.578 118.700 -0.018 0.000 2.515 252 N HA -0.032 4.709 4.740 0.001 0.000 0.191 252 N C 0.106 175.593 175.510 -0.039 0.000 1.182 252 N CA 0.317 53.349 53.050 -0.029 0.000 0.879 252 N CB -0.583 37.877 38.487 -0.045 0.000 0.984 252 N HN 0.521 nan 8.380 nan 0.000 0.453 253 D N 1.028 121.422 120.400 -0.009 0.000 2.221 253 D HA -0.152 4.488 4.640 0.001 0.000 0.204 253 D C 0.262 176.554 176.300 -0.012 0.000 0.982 253 D CA 1.249 55.249 54.000 0.000 0.000 0.857 253 D CB -0.157 40.668 40.800 0.041 0.000 0.934 253 D HN 0.632 nan 8.370 nan 0.000 0.475 254 D N -0.704 119.696 120.400 0.000 0.000 2.424 254 D HA 0.022 4.662 4.640 0.001 0.000 0.220 254 D C 0.418 176.642 176.300 -0.127 0.000 1.150 254 D CA -0.125 53.875 54.000 0.000 0.000 0.831 254 D CB -0.568 40.310 40.800 0.129 0.000 0.981 254 D HN 0.156 nan 8.370 nan 0.000 0.500 255 L N 0.667 121.791 121.223 -0.166 0.000 2.956 255 L HA 0.246 4.586 4.340 0.001 0.000 0.232 255 L C 0.151 176.824 176.870 -0.329 0.000 1.291 255 L CA -0.438 54.279 54.840 -0.205 0.000 1.122 255 L CB 0.089 42.081 42.059 -0.113 0.000 1.461 255 L HN -0.198 nan 8.230 nan 0.000 0.470 256 K N 1.196 121.244 120.400 -0.587 0.000 2.174 256 K HA 0.599 4.919 4.320 0.001 0.000 0.275 256 K C -0.533 175.597 176.600 -0.783 0.000 1.015 256 K CA -0.461 55.385 56.287 -0.736 0.000 0.933 256 K CB 2.877 34.793 32.500 -0.974 0.000 1.025 256 K HN -0.056 nan 8.250 nan 0.000 0.463 257 V N 4.029 123.484 119.914 -0.764 0.000 2.668 257 V HA 0.353 4.473 4.120 0.001 0.000 0.304 257 V C -1.271 174.478 176.094 -0.574 0.000 1.071 257 V CA -0.912 61.041 62.300 -0.578 0.000 0.894 257 V CB 1.276 32.947 31.823 -0.253 0.000 1.008 257 V HN 0.506 nan 8.190 nan 0.000 0.425 258 F N 3.736 123.713 119.950 0.046 0.000 2.427 258 F HA 0.671 5.198 4.527 0.000 0.000 0.346 258 F C 0.113 175.964 175.800 0.085 0.000 1.120 258 F CA -1.071 56.969 58.000 0.066 0.000 1.033 258 F CB 1.761 40.815 39.000 0.089 0.000 1.126 258 F HN 0.164 nan 8.300 nan 0.000 0.462 259 V N 5.233 125.285 119.914 0.230 0.000 2.326 259 V HA 0.488 4.608 4.120 0.001 0.000 0.281 259 V C -0.056 176.135 176.094 0.162 0.000 1.015 259 V CA -0.543 61.858 62.300 0.167 0.000 0.823 259 V CB 0.782 32.663 31.823 0.095 0.000 1.009 259 V HN 0.791 nan 8.190 nan 0.000 0.436 260 M N 2.858 122.574 119.600 0.193 0.000 2.690 260 M HA 0.885 5.365 4.480 0.001 0.000 0.302 260 M C 0.765 177.141 176.300 0.126 0.000 1.234 260 M CA 0.024 55.436 55.300 0.187 0.000 0.853 260 M CB 2.466 35.209 32.600 0.239 0.000 1.748 260 M HN 0.831 nan 8.290 nan 0.000 0.469 261 G N 1.101 109.946 108.800 0.074 0.000 2.594 261 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 261 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 261 G C -0.831 173.982 174.900 -0.144 0.000 1.163 261 G CA -0.528 44.474 45.100 -0.163 0.000 1.074 261 G HN 0.646 nan 8.290 nan 0.000 0.589 262 E N 1.087 121.140 120.200 -0.244 0.000 1.979 262 E HA 0.488 4.838 4.350 0.001 0.000 0.285 262 E C 0.297 176.847 176.600 -0.084 0.000 1.188 262 E CA 0.340 56.667 56.400 -0.122 0.000 1.214 262 E CB 0.131 29.762 29.700 -0.116 0.000 1.210 262 E HN 1.281 nan 8.360 nan 0.000 0.477 263 V N -0.957 118.927 119.914 -0.051 0.000 2.876 263 V HA 0.658 4.779 4.120 0.001 0.000 0.312 263 V C 1.500 177.589 176.094 -0.009 0.000 1.085 263 V CA -0.495 61.789 62.300 -0.027 0.000 0.945 263 V CB 1.449 33.263 31.823 -0.015 0.000 1.017 263 V HN 0.263 nan 8.190 nan 0.000 0.428 264 G N 1.146 109.943 108.800 -0.005 0.000 2.545 264 G HA2 -0.227 3.733 3.960 0.001 0.000 0.222 264 G HA3 -0.227 3.733 3.960 0.001 0.000 0.222 264 G C 0.606 175.510 174.900 0.007 0.000 1.126 264 G CA 1.633 46.733 45.100 0.001 0.000 0.754 264 G HN 0.888 nan 8.290 nan 0.000 0.583 265 K N -0.246 120.161 120.400 0.012 0.000 2.651 265 K HA 0.234 4.554 4.320 0.001 0.000 0.259 265 K C -0.841 175.778 176.600 0.032 0.000 1.017 265 K CA -0.385 55.915 56.287 0.020 0.000 0.897 265 K CB 1.114 33.625 32.500 0.019 0.000 1.262 265 K HN 0.127 nan 8.250 nan 0.000 0.460 266 Q N 1.891 121.715 119.800 0.040 0.000 2.271 266 Q HA 0.181 4.521 4.340 0.001 0.000 0.273 266 Q C -0.734 175.310 176.000 0.073 0.000 1.051 266 Q CA 0.395 56.235 55.803 0.062 0.000 0.901 266 Q CB 1.158 29.936 28.738 0.067 0.000 1.174 266 Q HN 0.417 nan 8.270 nan 0.000 0.385 267 S N 1.103 116.859 115.700 0.092 0.000 2.599 267 S HA 0.474 4.944 4.470 0.001 0.000 0.287 267 S C -0.731 173.960 174.600 0.151 0.000 1.105 267 S CA -0.766 57.490 58.200 0.094 0.000 0.899 267 S CB 2.128 65.363 63.200 0.058 0.000 1.100 267 S HN 0.450 nan 8.310 nan 0.000 0.482 268 T N 2.541 117.184 114.554 0.149 0.000 2.799 268 T HA 0.594 4.945 4.350 0.001 0.000 0.286 268 T C -0.480 174.231 174.700 0.018 0.000 0.973 268 T CA -0.347 61.856 62.100 0.172 0.000 1.035 268 T CB 0.176 69.193 68.868 0.249 0.000 0.932 268 T HN 0.303 nan 8.240 nan 0.000 0.469 269 L N 2.606 123.772 121.223 -0.095 0.000 2.303 269 L HA 0.650 4.991 4.340 0.001 0.000 0.266 269 L C 0.041 176.808 176.870 -0.172 0.000 1.011 269 L CA -1.142 53.632 54.840 -0.109 0.000 0.818 269 L CB 1.851 43.854 42.059 -0.093 0.000 1.326 269 L HN 0.367 nan 8.230 nan 0.000 0.435 270 K N 2.043 122.367 120.400 -0.126 0.000 2.426 270 K HA 0.510 4.830 4.320 0.001 0.000 0.254 270 K C -1.092 175.443 176.600 -0.109 0.000 0.936 270 K CA -0.618 55.589 56.287 -0.134 0.000 0.801 270 K CB 2.460 34.902 32.500 -0.097 0.000 1.139 270 K HN 0.518 nan 8.250 nan 0.000 0.424 271 M N 3.124 122.653 119.600 -0.118 0.000 2.239 271 M HA -0.031 4.450 4.480 0.001 0.000 0.348 271 M C 0.562 176.823 176.300 -0.065 0.000 1.239 271 M CA 0.155 55.402 55.300 -0.088 0.000 1.114 271 M CB 0.073 32.620 32.600 -0.089 0.000 1.641 271 M HN 0.652 nan 8.290 nan 0.000 0.453 272 D N 2.774 123.140 120.400 -0.057 0.000 2.469 272 D HA 0.130 4.770 4.640 0.001 0.000 0.278 272 D C 0.734 177.013 176.300 -0.035 0.000 1.231 272 D CA -0.218 53.746 54.000 -0.061 0.000 1.075 272 D CB 0.389 41.149 40.800 -0.068 0.000 1.121 272 D HN 0.456 nan 8.370 nan 0.000 0.571 273 R N -1.128 119.327 120.500 -0.075 0.000 2.189 273 R HA -0.035 4.306 4.340 0.001 0.000 0.223 273 R C 1.874 178.287 176.300 0.188 0.000 1.092 273 R CA 1.370 57.457 56.100 -0.021 0.000 0.989 273 R CB -0.171 29.870 30.300 -0.432 0.000 0.876 273 R HN 0.577 nan 8.270 nan 0.000 0.457 274 S N -1.046 114.683 115.700 0.048 0.000 2.593 274 S HA 0.250 4.720 4.470 0.001 0.000 0.217 274 S C 1.021 175.589 174.600 -0.054 0.000 0.966 274 S CA -0.014 58.191 58.200 0.009 0.000 0.914 274 S CB 0.439 63.635 63.200 -0.006 0.000 0.776 274 S HN 0.511 nan 8.310 nan 0.000 0.523 275 G N 1.039 109.816 108.800 -0.038 0.000 2.527 275 G HA2 -0.175 3.785 3.960 0.001 0.000 0.227 275 G HA3 -0.175 3.785 3.960 0.001 0.000 0.227 275 G C -0.641 174.218 174.900 -0.068 0.000 1.291 275 G CA -0.089 44.968 45.100 -0.071 0.000 0.904 275 G HN 0.785 nan 8.290 nan 0.000 0.577 276 M N 0.820 120.371 119.600 -0.080 0.000 2.322 276 M HA 0.566 5.046 4.480 0.001 0.000 0.285 276 M C 0.163 176.426 176.300 -0.062 0.000 1.119 276 M CA 0.018 55.280 55.300 -0.064 0.000 0.953 276 M CB 2.121 34.682 32.600 -0.066 0.000 1.701 276 M HN 1.399 nan 8.290 nan 0.000 0.479 277 T N 0.921 115.456 114.554 -0.033 0.000 2.943 277 T HA 0.354 4.705 4.350 0.001 0.000 0.284 277 T C 0.771 175.498 174.700 0.044 0.000 1.015 277 T CA -0.964 61.134 62.100 -0.003 0.000 1.042 277 T CB 1.419 70.291 68.868 0.005 0.000 1.055 277 T HN 0.716 nan 8.240 nan 0.000 0.500 278 L N 2.009 123.305 121.223 0.123 0.000 2.051 278 L HA -0.055 4.285 4.340 0.001 0.000 0.214 278 L C 2.718 179.624 176.870 0.059 0.000 1.076 278 L CA 2.650 57.568 54.840 0.131 0.000 0.758 278 L CB -1.476 40.686 42.059 0.172 0.000 0.890 278 L HN 0.951 nan 8.230 nan 0.000 0.433 279 A N -0.955 121.891 122.820 0.043 0.000 1.908 279 A HA -0.301 4.020 4.320 0.001 0.000 0.218 279 A C 2.344 179.935 177.584 0.012 0.000 1.181 279 A CA 1.925 53.974 52.037 0.019 0.000 0.627 279 A CB -0.763 18.245 19.000 0.014 0.000 0.818 279 A HN 0.672 nan 8.150 nan 0.000 0.445 280 E N -0.257 119.949 120.200 0.009 0.000 2.106 280 E HA -0.060 4.290 4.350 0.001 0.000 0.192 280 E C 2.091 178.692 176.600 0.001 0.000 0.984 280 E CA 0.907 57.307 56.400 -0.001 0.000 0.806 280 E CB -0.267 29.427 29.700 -0.011 0.000 0.750 280 E HN 0.534 nan 8.360 nan 0.000 0.458 281 A N 0.979 123.805 122.820 0.010 0.000 1.908 281 A HA -0.170 4.150 4.320 0.001 0.000 0.218 281 A C 2.150 179.745 177.584 0.018 0.000 1.181 281 A CA 1.307 53.354 52.037 0.015 0.000 0.627 281 A CB -0.624 18.397 19.000 0.036 0.000 0.818 281 A HN 0.303 nan 8.150 nan 0.000 0.445 282 L N -0.901 120.333 121.223 0.017 0.000 2.005 282 L HA -0.055 4.285 4.340 0.001 0.000 0.207 282 L C 2.887 179.760 176.870 0.004 0.000 1.072 282 L CA 1.144 55.990 54.840 0.010 0.000 0.744 282 L CB -0.955 41.106 42.059 0.003 0.000 0.895 282 L HN 0.450 nan 8.230 nan 0.000 0.433 283 G N -0.196 108.605 108.800 0.002 0.000 2.450 283 G HA2 -0.267 3.693 3.960 0.001 0.000 0.220 283 G HA3 -0.267 3.693 3.960 0.001 0.000 0.220 283 G C 1.384 176.283 174.900 -0.002 0.000 1.130 283 G CA 0.798 45.897 45.100 -0.002 0.000 0.760 283 G HN 0.304 nan 8.290 nan 0.000 0.557 284 N N 0.981 119.681 118.700 -0.001 0.000 2.331 284 N HA 0.016 4.757 4.740 0.001 0.000 0.180 284 N C 2.007 177.520 175.510 0.004 0.000 1.019 284 N CA 0.914 53.963 53.050 -0.002 0.000 0.881 284 N CB -0.234 38.249 38.487 -0.008 0.000 0.972 284 N HN 0.294 nan 8.380 nan 0.000 0.435 285 A N 0.468 123.294 122.820 0.009 0.000 2.291 285 A HA 0.110 4.430 4.320 0.001 0.000 0.220 285 A C 0.229 177.817 177.584 0.008 0.000 1.262 285 A CA -0.049 51.997 52.037 0.014 0.000 0.867 285 A CB -0.490 18.522 19.000 0.021 0.000 0.888 285 A HN 0.298 nan 8.150 nan 0.000 0.487 286 E N -2.104 118.099 120.200 0.004 0.000 2.868 286 E HA -0.173 4.177 4.350 0.001 0.000 0.278 286 E C 0.632 177.231 176.600 -0.002 0.000 1.009 286 E CA 0.509 56.910 56.400 0.001 0.000 0.856 286 E CB -2.059 27.642 29.700 0.002 0.000 1.428 286 E HN 1.873 nan 8.360 nan 0.000 0.423 287 G N -0.349 108.449 108.800 -0.003 0.000 2.781 287 G HA2 -0.262 3.698 3.960 0.001 0.000 0.683 287 G HA3 -0.262 3.698 3.960 0.001 0.000 0.683 287 G C -0.088 174.806 174.900 -0.011 0.000 1.390 287 G CA -0.431 44.665 45.100 -0.006 0.000 0.850 287 G HN 0.252 nan 8.290 nan 0.000 0.557 288 I N 0.847 121.407 120.570 -0.016 0.000 2.587 288 I HA 0.176 4.346 4.170 0.001 0.000 0.284 288 I C 1.525 177.629 176.117 -0.022 0.000 1.134 288 I CA 0.283 61.568 61.300 -0.025 0.000 1.410 288 I CB 1.087 39.069 38.000 -0.030 0.000 1.392 288 I HN 0.578 nan 8.210 nan 0.000 0.545 289 S N 6.021 121.707 115.700 -0.024 0.000 2.973 289 S HA -0.082 4.389 4.470 0.001 0.000 0.357 289 S C 1.277 175.867 174.600 -0.015 0.000 1.159 289 S CA -0.261 57.928 58.200 -0.018 0.000 1.423 289 S CB -0.060 63.129 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.905 122.698 119.800 -0.011 0.000 2.541 290 Q HA -0.054 4.286 4.340 0.001 0.000 0.215 290 Q C 0.620 176.615 176.000 -0.007 0.000 0.977 290 Q CA 0.927 56.724 55.803 -0.010 0.000 0.934 290 Q CB 0.134 28.867 28.738 -0.008 0.000 0.988 290 Q HN 0.746 nan 8.270 nan 0.000 0.521 291 E N -1.530 118.666 120.200 -0.006 0.000 2.562 291 E HA 0.178 4.528 4.350 0.001 0.000 0.214 291 E C 0.762 177.361 176.600 -0.002 0.000 0.979 291 E CA 0.178 56.576 56.400 -0.003 0.000 1.002 291 E CB 0.655 30.354 29.700 -0.002 0.000 1.048 291 E HN 0.187 nan 8.360 nan 0.000 0.488 292 M N -0.717 118.881 119.600 -0.004 0.000 2.204 292 M HA 0.136 4.616 4.480 0.001 0.000 0.407 292 M C -0.058 176.240 176.300 -0.004 0.000 0.920 292 M CA -0.143 55.156 55.300 -0.002 0.000 1.037 292 M CB 1.185 33.784 32.600 -0.001 0.000 2.010 292 M HN -0.041 nan 8.290 nan 0.000 0.674 293 S N 0.498 116.192 115.700 -0.010 0.000 2.523 293 S HA 0.281 4.751 4.470 0.001 0.000 0.275 293 S C -0.278 174.319 174.600 -0.004 0.000 1.281 293 S CA -0.489 57.701 58.200 -0.016 0.000 1.050 293 S CB 1.055 64.240 63.200 -0.025 0.000 0.937 293 S HN 0.187 nan 8.310 nan 0.000 0.492 294 D N 2.684 123.088 120.400 0.006 0.000 2.470 294 D HA 0.409 5.050 4.640 0.001 0.000 0.226 294 D C 1.214 177.520 176.300 0.011 0.000 1.196 294 D CA -0.175 53.838 54.000 0.022 0.000 0.979 294 D CB 0.350 41.184 40.800 0.055 0.000 1.059 294 D HN 0.665 nan 8.370 nan 0.000 0.515 295 A N 2.633 125.450 122.820 -0.005 0.000 2.076 295 A HA -0.168 4.152 4.320 0.001 0.000 0.220 295 A C 1.908 179.470 177.584 -0.038 0.000 1.160 295 A CA 1.786 53.809 52.037 -0.024 0.000 0.653 295 A CB -0.671 18.316 19.000 -0.023 0.000 0.801 295 A HN 0.571 nan 8.150 nan 0.000 0.455 296 T N -3.215 111.327 114.554 -0.019 0.000 3.361 296 T HA 0.354 4.704 4.350 0.001 0.000 0.251 296 T C 0.694 175.366 174.700 -0.047 0.000 1.131 296 T CA 0.545 62.625 62.100 -0.033 0.000 1.001 296 T CB -0.214 68.654 68.868 -0.000 0.000 1.003 296 T HN 0.590 nan 8.240 nan 0.000 0.558 297 G N 1.224 110.004 108.800 -0.035 0.000 4.566 297 G HA2 0.555 4.515 3.960 0.001 0.000 0.307 297 G HA3 0.555 4.515 3.960 0.001 0.000 0.307 297 G C -0.482 174.395 174.900 -0.039 0.000 1.383 297 G CA -0.663 44.467 45.100 0.050 0.000 0.910 297 G HN 0.559 nan 8.290 nan 0.000 0.538 298 I N 1.143 121.513 120.570 -0.333 0.000 2.355 298 I HA 0.509 4.679 4.170 0.001 0.000 0.288 298 I C -0.842 175.038 176.117 -0.395 0.000 0.999 298 I CA -0.712 60.465 61.300 -0.206 0.000 1.163 298 I CB 1.379 39.284 38.000 -0.158 0.000 1.316 298 I HN 0.085 nan 8.210 nan 0.000 0.454 299 F N 5.159 125.172 119.950 0.106 0.000 2.546 299 F HA 0.584 5.112 4.527 0.002 0.000 0.320 299 F C -0.152 175.746 175.800 0.164 0.000 1.076 299 F CA -0.949 57.137 58.000 0.142 0.000 0.928 299 F CB 2.108 41.227 39.000 0.199 0.000 1.189 299 F HN -0.059 nan 8.300 nan 0.000 0.465 300 V N 3.464 123.603 119.914 0.376 0.000 2.357 300 V HA 0.286 4.406 4.120 0.001 0.000 0.281 300 V C -0.773 175.591 176.094 0.449 0.000 1.015 300 V CA -0.777 61.748 62.300 0.376 0.000 0.827 300 V CB 1.404 33.430 31.823 0.338 0.000 1.018 300 V HN 0.512 nan 8.190 nan 0.000 0.432 301 V N 5.650 125.773 119.914 0.348 0.000 2.339 301 V HA 0.403 4.523 4.120 0.001 0.000 0.261 301 V C 0.434 176.695 176.094 0.278 0.000 1.058 301 V CA -0.368 62.098 62.300 0.278 0.000 0.897 301 V CB 0.658 32.595 31.823 0.190 0.000 1.052 301 V HN 0.813 nan 8.190 nan 0.000 0.480 302 R N 4.451 125.133 120.500 0.303 0.000 2.288 302 R HA 0.330 4.671 4.340 0.001 0.000 0.326 302 R C 0.153 176.569 176.300 0.194 0.000 0.959 302 R CA -0.466 55.797 56.100 0.272 0.000 0.834 302 R CB 0.889 31.403 30.300 0.358 0.000 1.157 302 R HN 0.826 nan 8.270 nan 0.000 0.470 303 Q N 3.605 123.499 119.800 0.157 0.000 2.386 303 Q HA 0.004 4.344 4.340 0.001 0.000 0.282 303 Q C -1.168 174.888 176.000 0.093 0.000 1.050 303 Q CA 0.209 56.076 55.803 0.106 0.000 0.918 303 Q CB 0.740 29.527 28.738 0.081 0.000 1.266 303 Q HN 0.528 nan 8.270 nan 0.000 0.423 304 L N 3.019 124.283 121.223 0.069 0.000 2.279 304 L HA 0.626 4.967 4.340 0.001 0.000 0.262 304 L C -1.395 175.498 176.870 0.038 0.000 1.019 304 L CA -0.360 54.516 54.840 0.060 0.000 0.823 304 L CB 2.157 44.256 42.059 0.065 0.000 1.358 304 L HN 0.706 nan 8.230 nan 0.000 0.432 305 K N 0.888 121.307 120.400 0.033 0.000 2.542 305 K HA 0.575 4.896 4.320 0.001 0.000 0.259 305 K C -0.309 176.302 176.600 0.019 0.000 0.932 305 K CA -0.255 56.044 56.287 0.020 0.000 0.820 305 K CB 1.912 34.420 32.500 0.014 0.000 1.345 305 K HN 0.833 nan 8.250 nan 0.000 0.432 306 G N 1.766 110.574 108.800 0.014 0.000 2.137 306 G HA2 -0.228 3.732 3.960 0.001 0.000 0.237 306 G HA3 -0.228 3.732 3.960 0.001 0.000 0.237 306 G C -0.207 174.703 174.900 0.017 0.000 1.002 306 G CA 0.425 45.533 45.100 0.013 0.000 0.702 306 G HN 0.647 nan 8.290 nan 0.000 0.515 307 D N -0.928 119.484 120.400 0.020 0.000 2.357 307 D HA 0.518 5.158 4.640 0.001 0.000 0.242 307 D C 1.698 178.009 176.300 0.018 0.000 1.153 307 D CA -0.557 53.457 54.000 0.024 0.000 0.918 307 D CB 0.601 41.419 40.800 0.029 0.000 1.181 307 D HN 0.040 nan 8.370 nan 0.000 0.435 308 R N 0.315 120.827 120.500 0.020 0.000 2.123 308 R HA 0.024 4.365 4.340 0.001 0.000 0.209 308 R C 1.930 178.239 176.300 0.015 0.000 1.078 308 R CA 1.084 57.194 56.100 0.016 0.000 1.028 308 R CB -1.373 28.937 30.300 0.016 0.000 0.939 308 R HN 0.641 nan 8.270 nan 0.000 0.463 309 T N -1.575 112.989 114.554 0.018 0.000 3.163 309 T HA 0.098 4.449 4.350 0.001 0.000 0.260 309 T C 1.301 176.010 174.700 0.015 0.000 1.156 309 T CA 0.882 62.991 62.100 0.015 0.000 1.072 309 T CB -0.083 68.795 68.868 0.017 0.000 0.937 309 T HN 0.451 nan 8.240 nan 0.000 0.528 310 G N 1.144 109.953 108.800 0.015 0.000 2.141 310 G HA2 -0.216 3.744 3.960 0.001 0.000 0.242 310 G HA3 -0.216 3.744 3.960 0.001 0.000 0.242 310 G C -0.002 174.906 174.900 0.014 0.000 0.982 310 G CA -0.191 44.916 45.100 0.013 0.000 0.662 310 G HN 0.561 nan 8.290 nan 0.000 0.527 311 K N 0.379 120.791 120.400 0.020 0.000 2.237 311 K HA 0.569 4.889 4.320 0.001 0.000 0.270 311 K C 1.622 178.236 176.600 0.023 0.000 1.015 311 K CA -0.106 56.195 56.287 0.023 0.000 0.949 311 K CB 1.008 33.528 32.500 0.032 0.000 0.976 311 K HN 0.645 nan 8.250 nan 0.000 0.472 312 I N -2.429 118.153 120.570 0.021 0.000 4.227 312 I HA 0.408 4.579 4.170 0.001 0.000 0.334 312 I C 0.130 176.266 176.117 0.032 0.000 1.341 312 I CA -0.400 60.910 61.300 0.016 0.000 1.123 312 I CB 0.876 38.871 38.000 -0.008 0.000 1.097 312 I HN 0.311 nan 8.210 nan 0.000 0.399 313 A N 0.822 123.670 122.820 0.046 0.000 2.565 313 A HA 0.562 4.882 4.320 0.001 0.000 0.298 313 A C -1.949 175.678 177.584 0.072 0.000 1.062 313 A CA -0.597 51.480 52.037 0.067 0.000 0.723 313 A CB 0.965 20.002 19.000 0.061 0.000 1.282 313 A HN 0.103 nan 8.150 nan 0.000 0.400 314 D N 1.264 121.718 120.400 0.090 0.000 2.210 314 D HA 0.616 5.257 4.640 0.001 0.000 0.249 314 D C -0.216 176.060 176.300 -0.039 0.000 1.062 314 D CA 0.327 54.338 54.000 0.018 0.000 0.891 314 D CB 1.271 42.039 40.800 -0.054 0.000 1.186 314 D HN 0.454 nan 8.370 nan 0.000 0.432 315 I N 1.956 122.461 120.570 -0.108 0.000 2.433 315 I HA 0.280 4.451 4.170 0.001 0.000 0.292 315 I C -0.901 175.142 176.117 -0.123 0.000 1.001 315 I CA -0.954 60.350 61.300 0.007 0.000 1.119 315 I CB 1.148 39.215 38.000 0.113 0.000 1.289 315 I HN 0.177 nan 8.210 nan 0.000 0.438 316 Y N 4.297 124.735 120.300 0.231 0.000 2.328 316 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 316 Y C 0.089 175.966 175.900 -0.037 0.000 0.966 316 Y CA -0.598 57.551 58.100 0.083 0.000 1.136 316 Y CB 1.480 39.878 38.460 -0.103 0.000 1.170 316 Y HN 0.483 nan 8.280 nan 0.000 0.470 317 Q N 3.500 123.295 119.800 -0.009 0.000 2.282 317 Q HA 0.603 4.943 4.340 0.001 0.000 0.260 317 Q C -2.013 173.810 176.000 -0.294 0.000 0.964 317 Q CA -1.099 54.475 55.803 -0.382 0.000 0.880 317 Q CB 1.712 30.242 28.738 -0.345 0.000 1.286 317 Q HN 0.758 nan 8.270 nan 0.000 0.445 318 L N 4.085 125.081 121.223 -0.379 0.000 2.356 318 L HA 0.422 4.762 4.340 0.001 0.000 0.277 318 L C -1.097 175.647 176.870 -0.209 0.000 0.996 318 L CA -0.341 54.355 54.840 -0.240 0.000 0.822 318 L CB 1.652 43.581 42.059 -0.216 0.000 1.256 318 L HN 0.663 nan 8.230 nan 0.000 0.413 319 N N 4.140 122.760 118.700 -0.134 0.000 2.868 319 N HA 0.324 5.064 4.740 0.001 0.000 0.252 319 N C -0.233 175.235 175.510 -0.071 0.000 1.130 319 N CA 0.179 53.172 53.050 -0.094 0.000 1.026 319 N CB 0.822 39.273 38.487 -0.061 0.000 1.335 319 N HN 0.665 nan 8.380 nan 0.000 0.516 320 A N 2.723 125.498 122.820 -0.075 0.000 2.797 320 A HA 0.139 4.459 4.320 0.001 0.000 0.287 320 A C 1.343 178.904 177.584 -0.039 0.000 1.369 320 A CA -0.312 51.692 52.037 -0.055 0.000 0.968 320 A CB -0.168 18.796 19.000 -0.060 0.000 1.069 320 A HN 0.663 nan 8.150 nan 0.000 0.571 321 Q N -0.042 119.739 119.800 -0.032 0.000 2.291 321 Q HA -0.107 4.234 4.340 0.001 0.000 0.205 321 Q C -0.231 175.758 176.000 -0.018 0.000 0.970 321 Q CA 0.683 56.474 55.803 -0.021 0.000 0.876 321 Q CB 0.155 28.883 28.738 -0.015 0.000 0.935 321 Q HN 0.641 nan 8.270 nan 0.000 0.455 322 D N -0.863 119.526 120.400 -0.020 0.000 2.329 322 D HA 0.243 4.883 4.640 0.001 0.000 0.232 322 D C 0.112 176.401 176.300 -0.018 0.000 1.088 322 D CA -0.209 53.782 54.000 -0.016 0.000 0.835 322 D CB 1.399 42.191 40.800 -0.014 0.000 1.078 322 D HN 0.064 nan 8.370 nan 0.000 0.495 323 A N 2.846 125.657 122.820 -0.015 0.000 2.234 323 A HA -0.134 4.187 4.320 0.001 0.000 0.216 323 A C 1.947 179.523 177.584 -0.013 0.000 1.167 323 A CA 1.652 53.681 52.037 -0.015 0.000 0.698 323 A CB -0.380 18.613 19.000 -0.011 0.000 0.779 323 A HN 0.560 nan 8.150 nan 0.000 0.475 324 S N -0.300 115.393 115.700 -0.012 0.000 2.395 324 S HA 0.167 4.637 4.470 0.001 0.000 0.225 324 S C 1.992 176.585 174.600 -0.013 0.000 1.027 324 S CA 0.798 58.992 58.200 -0.010 0.000 0.965 324 S CB -0.598 62.597 63.200 -0.008 0.000 0.812 324 S HN 0.859 nan 8.310 nan 0.000 0.482 325 A N 1.195 124.004 122.820 -0.019 0.000 2.186 325 A HA 0.117 4.437 4.320 0.001 0.000 0.219 325 A C 2.018 179.584 177.584 -0.030 0.000 1.159 325 A CA 1.405 53.426 52.037 -0.026 0.000 0.680 325 A CB -0.799 18.180 19.000 -0.035 0.000 0.787 325 A HN 0.517 nan 8.150 nan 0.000 0.467 326 M N -0.875 118.710 119.600 -0.024 0.000 2.557 326 M HA 0.024 4.504 4.480 0.001 0.000 0.259 326 M C 1.719 178.013 176.300 -0.011 0.000 1.086 326 M CA 0.775 56.062 55.300 -0.021 0.000 1.096 326 M CB -0.378 32.212 32.600 -0.017 0.000 1.424 326 M HN 0.194 nan 8.290 nan 0.000 0.488 327 V N -0.247 119.662 119.914 -0.008 0.000 2.515 327 V HA -0.217 3.904 4.120 0.001 0.000 0.250 327 V C 1.903 178.002 176.094 0.008 0.000 1.058 327 V CA 1.742 64.042 62.300 0.000 0.000 1.064 327 V CB -0.244 31.579 31.823 0.001 0.000 0.675 327 V HN 0.570 nan 8.190 nan 0.000 0.461 328 L N 0.140 121.365 121.223 0.003 0.000 2.217 328 L HA 0.051 4.391 4.340 0.001 0.000 0.211 328 L C 2.620 179.512 176.870 0.038 0.000 1.107 328 L CA 1.205 56.055 54.840 0.016 0.000 0.783 328 L CB -1.153 40.902 42.059 -0.007 0.000 0.919 328 L HN 0.469 nan 8.230 nan 0.000 0.442 329 G N 0.154 108.962 108.800 0.014 0.000 2.432 329 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 329 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 329 G C 1.631 176.570 174.900 0.064 0.000 1.135 329 G CA 1.343 46.463 45.100 0.034 0.000 0.767 329 G HN 0.462 nan 8.290 nan 0.000 0.550 330 T N -2.077 112.501 114.554 0.040 0.000 3.113 330 T HA 0.193 4.543 4.350 0.001 0.000 0.256 330 T C 1.410 176.128 174.700 0.030 0.000 1.131 330 T CA 0.971 63.088 62.100 0.029 0.000 1.074 330 T CB 0.154 69.031 68.868 0.014 0.000 0.944 330 T HN 0.409 nan 8.240 nan 0.000 0.516 331 E N -0.208 120.023 120.200 0.053 0.000 2.660 331 E HA 0.317 4.667 4.350 0.001 0.000 0.216 331 E C -0.911 175.733 176.600 0.073 0.000 0.986 331 E CA -0.510 55.914 56.400 0.041 0.000 1.037 331 E CB 0.462 30.182 29.700 0.034 0.000 1.041 331 E HN 0.484 nan 8.360 nan 0.000 0.480 332 F N 2.226 122.135 119.950 -0.069 0.000 2.332 332 F HA 0.341 4.868 4.527 0.001 0.000 0.368 332 F C -0.175 175.564 175.800 -0.102 0.000 1.110 332 F CA -1.048 56.891 58.000 -0.102 0.000 1.087 332 F CB 0.958 39.891 39.000 -0.111 0.000 1.235 332 F HN -0.222 nan 8.300 nan 0.000 0.470 333 Q N 5.641 125.092 119.800 -0.582 0.000 2.307 333 Q HA 0.360 4.700 4.340 0.001 0.000 0.259 333 Q C -0.647 175.012 176.000 -0.568 0.000 0.998 333 Q CA 0.090 55.629 55.803 -0.439 0.000 0.923 333 Q CB 0.651 29.188 28.738 -0.335 0.000 1.196 333 Q HN 0.736 nan 8.270 nan 0.000 0.416 337 Y N -1.330 118.928 120.300 -0.069 0.000 4.928 337 Y HA -0.222 4.329 4.550 0.001 0.000 0.272 337 Y C 0.566 176.567 175.900 0.168 0.000 0.889 337 Y CA 0.566 58.706 58.100 0.067 0.000 1.783 337 Y CB -2.083 36.473 38.460 0.159 0.000 1.218 337 Y HN 0.402 nan 8.280 nan 0.000 0.500 338 D N 1.476 121.984 120.400 0.179 0.000 2.506 338 D HA 0.275 4.915 4.640 0.001 0.000 0.234 338 D C 0.479 176.946 176.300 0.278 0.000 1.143 338 D CA 0.745 54.872 54.000 0.212 0.000 0.871 338 D CB 0.436 41.323 40.800 0.145 0.000 1.190 338 D HN 0.245 nan 8.370 nan 0.000 0.459 339 I N 1.743 122.507 120.570 0.325 0.000 2.354 339 I HA 0.192 4.362 4.170 0.001 0.000 0.292 339 I C -0.291 176.006 176.117 0.299 0.000 0.989 339 I CA -0.976 60.532 61.300 0.347 0.000 1.188 339 I CB 1.643 39.830 38.000 0.312 0.000 1.342 339 I HN -0.086 nan 8.210 nan 0.000 0.457 340 V N 7.114 127.191 119.914 0.272 0.000 2.350 340 V HA 0.249 4.370 4.120 0.001 0.000 0.276 340 V C -0.773 175.494 176.094 0.288 0.000 1.028 340 V CA -0.508 61.941 62.300 0.249 0.000 0.860 340 V CB 1.058 32.981 31.823 0.166 0.000 0.990 340 V HN 0.496 nan 8.190 nan 0.000 0.453 341 Y N 4.905 125.322 120.300 0.196 0.000 2.446 341 Y HA 0.730 5.281 4.550 0.001 0.000 0.345 341 Y C -0.605 175.425 175.900 0.216 0.000 0.984 341 Y CA -0.804 57.405 58.100 0.181 0.000 1.058 341 Y CB 2.066 40.618 38.460 0.155 0.000 1.220 341 Y HN 0.365 nan 8.280 nan 0.000 0.455 342 V N 5.078 124.599 119.914 -0.654 0.000 2.448 342 V HA 0.359 4.479 4.120 0.001 0.000 0.295 342 V C -0.173 175.512 176.094 -0.682 0.000 1.025 342 V CA -0.732 61.316 62.300 -0.420 0.000 0.859 342 V CB 1.572 33.263 31.823 -0.222 0.000 0.988 342 V HN 0.898 nan 8.190 nan 0.000 0.431 343 T N 1.060 115.518 114.554 -0.159 0.000 2.904 343 T HA 0.360 4.711 4.350 0.001 0.000 0.290 343 T C 0.231 174.948 174.700 0.029 0.000 1.018 343 T CA -0.424 61.717 62.100 0.068 0.000 1.075 343 T CB 0.981 70.045 68.868 0.326 0.000 0.986 343 T HN 0.583 nan 8.240 nan 0.000 0.523 344 T N 2.666 117.264 114.554 0.073 0.000 2.884 344 T HA 0.534 4.884 4.350 0.001 0.000 0.298 344 T C 0.829 175.560 174.700 0.051 0.000 0.998 344 T CA -0.359 61.770 62.100 0.047 0.000 1.124 344 T CB 0.603 69.507 68.868 0.059 0.000 0.931 344 T HN 0.986 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.031 0.000 2.254 345 A HA 0.000 4.320 4.320 0.001 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