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 2q18_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEXXXXXX XXXNVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.238 0.000 0.988 1 M CB 0.000 32.315 32.600 -0.476 0.000 1.302 2 K N 4.495 124.838 120.400 -0.096 0.000 2.450 2 K HA 0.591 4.915 4.320 0.006 0.000 0.257 2 K C -1.467 175.152 176.600 0.031 0.000 0.953 2 K CA -0.700 55.567 56.287 -0.034 0.000 0.844 2 K CB 2.494 34.977 32.500 -0.028 0.000 1.103 2 K HN 0.724 nan 8.250 nan 0.000 0.429 3 L N 5.203 126.455 121.223 0.049 0.000 2.295 3 L HA 0.571 4.915 4.340 0.006 0.000 0.285 3 L C -1.093 175.899 176.870 0.203 0.000 1.035 3 L CA -0.586 54.285 54.840 0.053 0.000 0.806 3 L CB 0.317 42.364 42.059 -0.020 0.000 1.214 3 L HN 0.574 nan 8.230 nan 0.000 0.426 4 F N 2.911 122.896 119.950 0.059 0.000 2.640 4 F HA 0.780 5.312 4.527 0.008 0.000 0.324 4 F C -0.931 174.948 175.800 0.131 0.000 1.077 4 F CA -1.213 56.850 58.000 0.105 0.000 0.965 4 F CB 1.336 40.440 39.000 0.173 0.000 1.351 4 F HN 0.434 nan 8.300 nan 0.000 0.487 5 R N 1.464 122.113 120.500 0.248 0.000 2.651 5 R HA 0.748 5.092 4.340 0.006 0.000 0.278 5 R C -1.848 174.623 176.300 0.284 0.000 1.010 5 R CA -0.934 55.246 56.100 0.134 0.000 0.896 5 R CB 2.409 32.702 30.300 -0.011 0.000 1.211 5 R HN 0.976 nan 8.270 nan 0.000 0.456 6 V N 0.880 120.981 119.914 0.312 0.000 2.815 6 V HA 0.720 4.844 4.120 0.006 0.000 0.314 6 V C -0.924 175.347 176.094 0.296 0.000 1.064 6 V CA -0.791 61.698 62.300 0.314 0.000 0.952 6 V CB 1.803 33.837 31.823 0.352 0.000 1.020 6 V HN 0.487 nan 8.190 nan 0.000 0.439 7 V N 3.037 123.067 119.914 0.194 0.000 2.435 7 V HA 0.692 4.816 4.120 0.006 0.000 0.290 7 V C -0.272 175.757 176.094 -0.107 0.000 1.030 7 V CA -0.438 61.871 62.300 0.016 0.000 0.881 7 V CB 1.360 33.158 31.823 -0.042 0.000 0.983 7 V HN 1.169 nan 8.190 nan 0.000 0.445 8 K N 5.907 126.110 120.400 -0.330 0.000 2.601 8 K HA 0.514 4.837 4.320 0.006 0.000 0.249 8 K C 0.034 176.142 176.600 -0.820 0.000 0.966 8 K CA -0.709 55.310 56.287 -0.447 0.000 0.827 8 K CB 0.962 33.242 32.500 -0.366 0.000 1.178 8 K HN 0.752 nan 8.250 nan 0.000 0.437 9 R N 2.616 122.852 120.500 -0.439 0.000 3.405 9 R HA -0.264 4.080 4.340 0.006 0.000 0.258 9 R C 0.693 176.816 176.300 -0.295 0.000 1.030 9 R CA 0.862 56.776 56.100 -0.312 0.000 0.691 9 R CB -2.031 28.152 30.300 -0.195 0.000 1.093 9 R HN 1.185 nan 8.270 nan 0.000 0.448 10 G N -1.399 107.219 108.800 -0.304 0.000 2.199 10 G HA2 -0.391 3.572 3.960 0.006 0.000 0.254 10 G HA3 -0.391 3.572 3.960 0.006 0.000 0.254 10 G C 0.036 174.791 174.900 -0.241 0.000 0.982 10 G CA 0.633 45.603 45.100 -0.217 0.000 0.632 10 G HN 0.677 nan 8.290 nan 0.000 0.529 11 Y N -1.123 119.053 120.300 -0.207 0.000 2.567 11 Y HA 0.817 5.371 4.550 0.007 0.000 0.333 11 Y C 0.098 175.853 175.900 -0.242 0.000 1.106 11 Y CA -2.505 55.455 58.100 -0.234 0.000 1.157 11 Y CB 0.935 39.341 38.460 -0.090 0.000 1.277 11 Y HN 0.095 nan 8.280 nan 0.000 0.490 12 Y N 1.438 121.865 120.300 0.211 0.000 2.387 12 Y HA 0.650 5.200 4.550 -0.000 0.000 0.330 12 Y C -0.317 175.654 175.900 0.117 0.000 1.133 12 Y CA -0.924 57.240 58.100 0.107 0.000 1.152 12 Y CB 1.602 40.095 38.460 0.055 0.000 1.215 12 Y HN 0.412 nan 8.280 nan 0.000 0.466 13 I N 1.718 122.416 120.570 0.214 0.000 2.533 13 I HA 0.293 4.466 4.170 0.006 0.000 0.290 13 I C -0.760 175.203 176.117 -0.256 0.000 1.056 13 I CA -0.542 60.725 61.300 -0.054 0.000 1.057 13 I CB 2.051 39.989 38.000 -0.104 0.000 1.240 13 I HN 0.485 nan 8.210 nan 0.000 0.423 14 S N 4.407 119.871 115.700 -0.393 0.000 2.541 14 S HA 0.689 5.162 4.470 0.006 0.000 0.283 14 S C -1.151 173.009 174.600 -0.733 0.000 1.196 14 S CA -0.372 57.575 58.200 -0.423 0.000 1.062 14 S CB 0.882 63.938 63.200 -0.239 0.000 1.009 14 S HN 0.320 nan 8.310 nan 0.000 0.502 15 Y N 0.150 120.123 120.300 -0.545 0.000 2.545 15 Y HA 0.671 5.227 4.550 0.010 0.000 0.348 15 Y C -0.015 175.531 175.900 -0.591 0.000 1.002 15 Y CA -1.067 56.647 58.100 -0.643 0.000 1.039 15 Y CB 1.706 39.556 38.460 -1.018 0.000 1.271 15 Y HN 0.701 nan 8.280 nan 0.000 0.467 16 A N 2.598 125.340 122.820 -0.130 0.000 2.343 16 A HA 0.715 5.039 4.320 0.006 0.000 0.316 16 A C -1.441 176.149 177.584 0.011 0.000 1.104 16 A CA -0.688 51.312 52.037 -0.061 0.000 0.768 16 A CB 0.815 19.782 19.000 -0.056 0.000 1.213 16 A HN 0.800 nan 8.150 nan 0.000 0.456 17 I N 3.073 123.647 120.570 0.007 0.000 2.336 17 I HA 0.475 4.648 4.170 0.006 0.000 0.292 17 I C -1.125 174.953 176.117 -0.064 0.000 0.991 17 I CA -0.788 60.470 61.300 -0.069 0.000 1.227 17 I CB 0.634 38.442 38.000 -0.321 0.000 1.366 17 I HN 0.529 nan 8.210 nan 0.000 0.466 18 L N 7.112 128.319 121.223 -0.028 0.000 2.439 18 L HA 0.290 4.634 4.340 0.006 0.000 0.259 18 L C 1.338 178.204 176.870 -0.007 0.000 1.129 18 L CA 0.191 55.027 54.840 -0.005 0.000 0.803 18 L CB 0.462 42.534 42.059 0.022 0.000 1.161 18 L HN 0.588 nan 8.230 nan 0.000 0.462 19 D N 0.395 120.800 120.400 0.010 0.000 2.182 19 D HA -0.167 4.476 4.640 0.006 0.000 0.201 19 D C 1.044 177.354 176.300 0.015 0.000 0.986 19 D CA 1.399 55.407 54.000 0.013 0.000 0.847 19 D CB -0.010 40.804 40.800 0.023 0.000 0.942 19 D HN 0.630 nan 8.370 nan 0.000 0.467 20 N N -0.271 118.440 118.700 0.018 0.000 2.434 20 N HA -0.054 4.690 4.740 0.006 0.000 0.196 20 N C 0.077 175.598 175.510 0.018 0.000 1.183 20 N CA 0.248 53.310 53.050 0.019 0.000 0.849 20 N CB 0.289 38.789 38.487 0.021 0.000 0.992 20 N HN -0.218 nan 8.380 nan 0.000 0.460 21 S N -2.329 113.379 115.700 0.013 0.000 2.929 21 S HA -0.197 4.277 4.470 0.006 0.000 0.271 21 S C 0.197 174.807 174.600 0.016 0.000 1.295 21 S CA 1.170 59.378 58.200 0.013 0.000 1.277 21 S CB -2.653 60.565 63.200 0.030 0.000 1.557 21 S HN 0.891 nan 8.310 nan 0.000 0.666 22 T N 0.474 115.039 114.554 0.018 0.000 2.901 22 T HA 0.637 4.990 4.350 0.006 0.000 0.301 22 T C 0.034 174.751 174.700 0.028 0.000 1.012 22 T CA -0.419 61.697 62.100 0.026 0.000 1.135 22 T CB 0.598 69.484 68.868 0.029 0.000 0.936 22 T HN 0.348 nan 8.240 nan 0.000 0.539 23 I N 3.042 123.639 120.570 0.045 0.000 2.354 23 I HA 0.427 4.600 4.170 0.006 0.000 0.292 23 I C -0.088 176.082 176.117 0.088 0.000 0.989 23 I CA -1.044 60.297 61.300 0.069 0.000 1.188 23 I CB 1.456 39.508 38.000 0.086 0.000 1.342 23 I HN 0.565 nan 8.210 nan 0.000 0.457 24 I N 5.942 126.566 120.570 0.090 0.000 2.378 24 I HA 0.382 4.556 4.170 0.006 0.000 0.291 24 I C 0.204 176.389 176.117 0.114 0.000 0.992 24 I CA -0.713 60.638 61.300 0.084 0.000 1.154 24 I CB 1.578 39.603 38.000 0.042 0.000 1.315 24 I HN 0.550 nan 8.210 nan 0.000 0.448 25 R N 6.959 127.531 120.500 0.119 0.000 2.267 25 R HA 0.417 4.761 4.340 0.006 0.000 0.319 25 R C -0.941 175.296 176.300 -0.105 0.000 1.067 25 R CA -0.437 55.645 56.100 -0.030 0.000 0.936 25 R CB 0.526 30.836 30.300 0.017 0.000 1.006 25 R HN 0.614 nan 8.270 nan 0.000 0.452 26 L N 4.485 125.591 121.223 -0.195 0.000 2.380 26 L HA 0.074 4.418 4.340 0.006 0.000 0.273 26 L C 0.667 177.472 176.870 -0.108 0.000 1.138 26 L CA -0.403 54.360 54.840 -0.128 0.000 0.832 26 L CB 1.100 43.074 42.059 -0.141 0.000 1.124 26 L HN 0.738 nan 8.230 nan 0.000 0.454 27 D N 0.790 121.152 120.400 -0.063 0.000 2.162 27 D HA -0.019 4.625 4.640 0.006 0.000 0.203 27 D C 0.459 176.731 176.300 -0.046 0.000 0.967 27 D CA 1.043 55.014 54.000 -0.049 0.000 0.840 27 D CB 0.380 41.163 40.800 -0.029 0.000 0.972 27 D HN 0.554 nan 8.370 nan 0.000 0.482 28 E N 0.822 120.997 120.200 -0.042 0.000 2.250 28 E HA 0.187 4.541 4.350 0.006 0.000 0.269 28 E C -0.493 176.082 176.600 -0.041 0.000 1.018 28 E CA -0.789 55.591 56.400 -0.032 0.000 0.873 28 E CB 1.226 30.914 29.700 -0.020 0.000 1.134 28 E HN -0.042 nan 8.360 nan 0.000 0.403 29 D N 2.013 122.395 120.400 -0.029 0.000 2.571 29 D HA -0.079 4.565 4.640 0.006 0.000 0.231 29 D C -1.433 174.844 176.300 -0.037 0.000 1.133 29 D CA -0.915 53.067 54.000 -0.030 0.000 0.862 29 D CB 0.798 41.588 40.800 -0.016 0.000 1.179 29 D HN 0.060 nan 8.370 nan 0.000 0.474 30 P HA -0.155 nan 4.420 nan 0.000 0.217 30 P C 1.640 178.923 177.300 -0.030 0.000 1.150 30 P CA 1.113 64.183 63.100 -0.050 0.000 0.832 30 P CB 0.088 31.751 31.700 -0.062 0.000 0.787 31 I N -0.024 120.531 120.570 -0.024 0.000 2.179 31 I HA -0.244 3.929 4.170 0.006 0.000 0.242 31 I C 2.657 178.768 176.117 -0.010 0.000 1.088 31 I CA 1.532 62.821 61.300 -0.017 0.000 1.357 31 I CB -0.578 37.413 38.000 -0.016 0.000 1.051 31 I HN -0.085 nan 8.210 nan 0.000 0.409 32 K N 1.722 122.116 120.400 -0.009 0.000 2.063 32 K HA -0.148 4.175 4.320 0.006 0.000 0.208 32 K C 2.026 178.630 176.600 0.006 0.000 1.048 32 K CA 1.832 58.117 56.287 -0.003 0.000 0.928 32 K CB -0.461 32.035 32.500 -0.006 0.000 0.713 32 K HN 0.286 nan 8.250 nan 0.000 0.442 33 A N 0.564 123.386 122.820 0.002 0.000 1.902 33 A HA -0.097 4.226 4.320 0.006 0.000 0.217 33 A C 2.244 179.857 177.584 0.049 0.000 1.181 33 A CA 1.635 53.683 52.037 0.019 0.000 0.623 33 A CB -0.667 18.329 19.000 -0.007 0.000 0.818 33 A HN 0.331 nan 8.150 nan 0.000 0.443 34 L N -1.341 119.896 121.223 0.024 0.000 2.093 34 L HA -0.192 4.152 4.340 0.006 0.000 0.208 34 L C 2.862 179.771 176.870 0.065 0.000 1.085 34 L CA 1.423 56.282 54.840 0.033 0.000 0.755 34 L CB -0.449 41.605 42.059 -0.008 0.000 0.904 34 L HN 0.420 nan 8.230 nan 0.000 0.435 35 M N -0.935 118.686 119.600 0.035 0.000 2.086 35 M HA -0.234 4.250 4.480 0.006 0.000 0.261 35 M C 2.489 178.814 176.300 0.041 0.000 1.067 35 M CA 1.680 56.996 55.300 0.028 0.000 1.116 35 M CB -0.432 32.173 32.600 0.008 0.000 1.348 35 M HN 0.125 nan 8.290 nan 0.000 0.407 36 R N -0.440 120.087 120.500 0.046 0.000 2.083 36 R HA -0.228 4.116 4.340 0.006 0.000 0.237 36 R C 2.255 178.586 176.300 0.052 0.000 1.137 36 R CA 1.928 58.050 56.100 0.038 0.000 0.951 36 R CB -0.509 29.811 30.300 0.034 0.000 0.851 36 R HN 0.360 nan 8.270 nan 0.000 0.434 37 Y N 0.605 120.898 120.300 -0.012 0.000 2.224 37 Y HA -0.202 4.351 4.550 0.005 0.000 0.289 37 Y C 2.637 178.534 175.900 -0.006 0.000 1.146 37 Y CA 2.002 60.098 58.100 -0.007 0.000 1.182 37 Y CB -0.390 38.067 38.460 -0.005 0.000 0.983 37 Y HN 0.100 nan 8.280 nan 0.000 0.524 38 S N -0.596 115.210 115.700 0.177 0.000 2.419 38 S HA -0.207 4.267 4.470 0.006 0.000 0.233 38 S C 1.914 176.516 174.600 0.004 0.000 1.016 38 S CA 1.588 59.847 58.200 0.097 0.000 0.974 38 S CB -0.310 62.931 63.200 0.068 0.000 0.786 38 S HN 0.600 nan 8.310 nan 0.000 0.492 39 E N 2.053 122.241 120.200 -0.021 0.000 2.030 39 E HA 0.012 4.365 4.350 0.006 0.000 0.189 39 E C 1.266 177.819 176.600 -0.080 0.000 0.974 39 E CA 1.457 57.833 56.400 -0.040 0.000 0.807 39 E CB -0.020 29.663 29.700 -0.028 0.000 0.771 39 E HN 0.709 nan 8.360 nan 0.000 0.451 40 N N -1.033 117.593 118.700 -0.123 0.000 2.167 40 N HA 0.064 4.808 4.740 0.006 0.000 0.234 40 N C -0.721 174.632 175.510 -0.261 0.000 1.312 40 N CA 0.167 53.127 53.050 -0.150 0.000 0.861 40 N CB 0.358 38.788 38.487 -0.095 0.000 1.217 40 N HN 0.068 nan 8.380 nan 0.000 0.504 41 K N -0.036 120.073 120.400 -0.486 0.000 3.209 41 K HA -0.246 4.078 4.320 0.006 0.000 0.289 41 K C -0.428 175.900 176.600 -0.452 0.000 1.191 41 K CA 0.942 56.646 56.287 -0.971 0.000 0.851 41 K CB -1.421 30.589 32.500 -0.817 0.000 1.242 41 K HN 0.593 nan 8.250 nan 0.000 0.480 42 E N 1.145 121.222 120.200 -0.204 0.000 2.313 42 E HA 0.273 4.627 4.350 0.006 0.000 0.276 42 E C -0.811 175.817 176.600 0.047 0.000 1.031 42 E CA -0.450 55.917 56.400 -0.055 0.000 0.857 42 E CB 0.945 30.620 29.700 -0.041 0.000 1.040 42 E HN 0.078 nan 8.360 nan 0.000 0.408 43 V N 6.177 126.133 119.914 0.070 0.000 2.443 43 V HA 0.261 4.385 4.120 0.006 0.000 0.293 43 V C -0.309 175.810 176.094 0.041 0.000 1.021 43 V CA -0.730 61.623 62.300 0.090 0.000 0.848 43 V CB 1.319 33.216 31.823 0.123 0.000 0.998 43 V HN 0.619 nan 8.190 nan 0.000 0.424 44 L N 5.122 126.360 121.223 0.025 0.000 2.265 44 L HA 0.917 5.260 4.340 0.006 0.000 0.288 44 L C 0.787 177.655 176.870 -0.002 0.000 1.058 44 L CA 0.248 55.093 54.840 0.008 0.000 0.809 44 L CB 1.029 43.089 42.059 0.000 0.000 1.179 44 L HN 0.903 nan 8.230 nan 0.000 0.429 45 G N 2.412 111.212 108.800 0.001 0.000 2.324 45 G HA2 0.169 4.133 3.960 0.006 0.000 0.293 45 G HA3 0.169 4.133 3.960 0.006 0.000 0.293 45 G C -2.217 172.689 174.900 0.010 0.000 1.297 45 G CA -0.760 44.337 45.100 -0.004 0.000 0.853 45 G HN 0.359 nan 8.290 nan 0.000 0.535 46 D N 0.107 120.517 120.400 0.017 0.000 2.248 46 D HA 0.459 5.103 4.640 0.006 0.000 0.246 46 D C 0.267 176.596 176.300 0.050 0.000 1.027 46 D CA -0.560 53.459 54.000 0.031 0.000 0.853 46 D CB 2.398 43.217 40.800 0.031 0.000 1.243 46 D HN 0.567 nan 8.370 nan 0.000 0.462 47 R N 1.261 121.790 120.500 0.047 0.000 2.449 47 R HA 0.260 4.604 4.340 0.006 0.000 0.296 47 R C -0.401 175.939 176.300 0.066 0.000 1.047 47 R CA -0.252 55.882 56.100 0.056 0.000 1.018 47 R CB 0.252 30.577 30.300 0.043 0.000 0.962 47 R HN 0.304 nan 8.270 nan 0.000 0.428 48 V N 1.088 121.053 119.914 0.085 0.000 2.715 48 V HA 0.675 4.799 4.120 0.006 0.000 0.310 48 V C -0.059 176.071 176.094 0.060 0.000 1.054 48 V CA -0.729 61.623 62.300 0.088 0.000 0.928 48 V CB 1.723 33.633 31.823 0.145 0.000 1.007 48 V HN 0.920 nan 8.190 nan 0.000 0.437 49 T N -0.873 113.711 114.554 0.050 0.000 2.942 49 T HA 0.765 5.119 4.350 0.006 0.000 0.289 49 T C 0.925 175.644 174.700 0.032 0.000 1.044 49 T CA 0.015 62.137 62.100 0.037 0.000 1.023 49 T CB 1.234 70.121 68.868 0.033 0.000 1.123 49 T HN 2.539 nan 8.240 nan 0.000 0.512 50 G N 0.666 109.480 108.800 0.023 0.000 2.176 50 G HA2 -0.172 3.791 3.960 0.006 0.000 0.253 50 G HA3 -0.172 3.791 3.960 0.006 0.000 0.253 50 G C 0.042 174.946 174.900 0.006 0.000 0.979 50 G CA -0.031 45.081 45.100 0.019 0.000 0.641 50 G HN 0.799 nan 8.290 nan 0.000 0.530 51 I N 1.885 122.446 120.570 -0.015 0.000 2.287 51 I HA 0.291 4.465 4.170 0.006 0.000 0.290 51 I C -0.316 175.802 176.117 0.001 0.000 1.069 51 I CA -1.146 60.120 61.300 -0.058 0.000 1.237 51 I CB 1.105 38.960 38.000 -0.242 0.000 1.418 51 I HN 0.014 nan 8.210 nan 0.000 0.481 52 D N 5.714 126.118 120.400 0.006 0.000 2.494 52 D HA -0.034 4.610 4.640 0.006 0.000 0.217 52 D C 0.965 177.263 176.300 -0.003 0.000 1.153 52 D CA -0.269 53.737 54.000 0.010 0.000 0.954 52 D CB 0.308 41.103 40.800 -0.009 0.000 1.034 52 D HN 0.443 nan 8.370 nan 0.000 0.518 53 Y N 3.506 123.726 120.300 -0.134 0.000 2.128 53 Y HA -0.263 4.290 4.550 0.005 0.000 0.284 53 Y C 1.789 177.552 175.900 -0.229 0.000 1.154 53 Y CA 1.748 59.675 58.100 -0.289 0.000 1.149 53 Y CB 0.152 38.423 38.460 -0.313 0.000 0.976 53 Y HN 0.323 nan 8.280 nan 0.000 0.505 54 Q N -0.082 119.545 119.800 -0.289 0.000 2.084 54 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 54 Q C 2.507 178.360 176.000 -0.245 0.000 0.978 54 Q CA 1.750 57.354 55.803 -0.332 0.000 0.844 54 Q CB -0.659 27.994 28.738 -0.141 0.000 0.898 54 Q HN 0.481 nan 8.270 nan 0.000 0.426 55 S N 0.944 116.551 115.700 -0.155 0.000 2.368 55 S HA -0.041 4.432 4.470 0.006 0.000 0.224 55 S C 2.096 176.631 174.600 -0.108 0.000 1.029 55 S CA 0.614 58.746 58.200 -0.114 0.000 0.988 55 S CB -0.188 62.969 63.200 -0.071 0.000 0.838 55 S HN 0.270 nan 8.310 nan 0.000 0.462 56 L N 1.151 122.304 121.223 -0.116 0.000 2.042 56 L HA -0.137 4.206 4.340 0.006 0.000 0.210 56 L C 2.206 179.088 176.870 0.020 0.000 1.076 56 L CA 1.092 55.906 54.840 -0.043 0.000 0.749 56 L CB -0.587 41.434 42.059 -0.064 0.000 0.893 56 L HN 0.316 nan 8.230 nan 0.000 0.432 57 L N -0.505 120.616 121.223 -0.169 0.000 2.042 57 L HA -0.257 4.086 4.340 0.006 0.000 0.210 57 L C 2.542 179.539 176.870 0.211 0.000 1.076 57 L CA 1.577 56.383 54.840 -0.056 0.000 0.749 57 L CB -0.420 41.410 42.059 -0.381 0.000 0.893 57 L HN 0.246 nan 8.230 nan 0.000 0.432 58 K N -0.962 119.423 120.400 -0.025 0.000 2.128 58 K HA 0.033 4.356 4.320 0.006 0.000 0.202 58 K C 1.948 178.304 176.600 -0.406 0.000 1.050 58 K CA 1.119 57.329 56.287 -0.129 0.000 0.966 58 K CB 0.139 32.557 32.500 -0.136 0.000 0.759 58 K HN 0.063 nan 8.250 nan 0.000 0.454 59 S N -0.293 115.213 115.700 -0.324 0.000 2.523 59 S HA 0.144 4.617 4.470 0.006 0.000 0.217 59 S C -0.038 174.369 174.600 -0.323 0.000 0.996 59 S CA -0.204 57.744 58.200 -0.419 0.000 0.921 59 S CB 0.089 63.167 63.200 -0.203 0.000 0.829 59 S HN 0.241 nan 8.310 nan 0.000 0.495 60 F N 0.238 120.165 119.950 -0.037 0.000 2.563 60 F HA -0.256 4.275 4.527 0.006 0.000 0.667 60 F C 0.519 176.317 175.800 -0.003 0.000 0.490 60 F CA 1.398 59.382 58.000 -0.027 0.000 0.776 60 F CB -1.168 37.784 39.000 -0.080 0.000 1.646 60 F HN 0.370 nan 8.300 nan 0.000 0.262 61 Q N 0.861 120.753 119.800 0.155 0.000 2.321 61 Q HA 0.645 4.988 4.340 0.006 0.000 0.270 61 Q C -1.285 174.737 176.000 0.037 0.000 1.032 61 Q CA -0.540 55.317 55.803 0.089 0.000 0.784 61 Q CB 1.644 30.426 28.738 0.074 0.000 1.264 61 Q HN 0.222 nan 8.270 nan 0.000 0.448 62 I N 4.301 124.894 120.570 0.038 0.000 2.418 62 I HA 0.319 4.493 4.170 0.006 0.000 0.287 62 I C 0.457 176.588 176.117 0.023 0.000 1.008 62 I CA -0.219 61.092 61.300 0.018 0.000 1.104 62 I CB 0.500 38.508 38.000 0.013 0.000 1.264 62 I HN 1.026 nan 8.210 nan 0.000 0.438 63 N N 3.639 122.347 118.700 0.013 0.000 1.347 63 N HA -0.302 4.441 4.740 0.006 0.000 0.141 63 N C 0.233 175.751 175.510 0.013 0.000 0.677 63 N CA 2.148 55.206 53.050 0.014 0.000 1.016 63 N CB -0.606 37.892 38.487 0.019 0.000 1.268 63 N HN 0.845 nan 8.380 nan 0.000 0.487 64 D N 1.237 121.646 120.400 0.015 0.000 2.368 64 D HA 0.180 4.824 4.640 0.006 0.000 0.218 64 D C 0.175 176.472 176.300 -0.006 0.000 1.112 64 D CA -0.036 53.963 54.000 -0.001 0.000 0.834 64 D CB -0.592 40.203 40.800 -0.009 0.000 0.953 64 D HN 0.661 nan 8.370 nan 0.000 0.505 65 I N -2.879 117.709 120.570 0.029 0.000 2.493 65 I HA 0.633 4.806 4.170 0.006 0.000 0.298 65 I C -0.644 175.520 176.117 0.077 0.000 0.998 65 I CA -1.227 60.107 61.300 0.058 0.000 1.137 65 I CB 2.215 40.284 38.000 0.115 0.000 1.310 65 I HN -0.268 nan 8.210 nan 0.000 0.445 66 R N 6.048 126.603 120.500 0.091 0.000 2.532 66 R HA 0.535 4.879 4.340 0.006 0.000 0.297 66 R C -1.168 175.222 176.300 0.149 0.000 0.984 66 R CA -0.799 55.366 56.100 0.109 0.000 0.884 66 R CB 2.127 32.469 30.300 0.071 0.000 1.182 66 R HN 0.941 nan 8.270 nan 0.000 0.442 67 I N 2.921 123.596 120.570 0.175 0.000 2.813 67 I HA 0.048 4.222 4.170 0.006 0.000 0.287 67 I C -0.107 176.078 176.117 0.114 0.000 1.196 67 I CA 1.087 62.506 61.300 0.198 0.000 1.421 67 I CB 1.145 39.274 38.000 0.215 0.000 1.365 67 I HN 0.801 nan 8.210 nan 0.000 0.591 68 T N 5.408 120.025 114.554 0.106 0.000 2.598 68 T HA 0.315 4.668 4.350 0.006 0.000 0.289 68 T C -0.986 173.663 174.700 -0.085 0.000 1.056 68 T CA -0.806 61.303 62.100 0.015 0.000 1.088 68 T CB 0.890 69.812 68.868 0.090 0.000 1.519 68 T HN 0.542 nan 8.240 nan 0.000 0.488 69 K N 2.455 122.731 120.400 -0.207 0.000 2.491 69 K HA 0.112 4.436 4.320 0.006 0.000 0.279 69 K C -1.622 174.849 176.600 -0.214 0.000 1.026 69 K CA -0.961 55.065 56.287 -0.435 0.000 1.070 69 K CB 0.678 32.915 32.500 -0.439 0.000 0.887 69 K HN 0.348 nan 8.250 nan 0.000 0.481 70 P HA -0.125 nan 4.420 nan 0.000 0.221 70 P C 0.205 177.518 177.300 0.022 0.000 1.150 70 P CA 1.326 64.442 63.100 0.026 0.000 0.800 70 P CB -0.137 31.635 31.700 0.119 0.000 0.787 71 I N -5.175 115.464 120.570 0.115 0.000 3.191 71 I HA 0.526 4.700 4.170 0.006 0.000 0.313 71 I C -1.426 174.760 176.117 0.115 0.000 1.193 71 I CA -1.337 60.003 61.300 0.065 0.000 0.968 71 I CB 2.240 40.288 38.000 0.080 0.000 1.262 71 I HN -0.449 nan 8.210 nan 0.000 0.456 72 D N 4.468 124.879 120.400 0.020 0.000 2.456 72 D HA 0.315 4.958 4.640 0.006 0.000 0.219 72 D C -2.412 173.917 176.300 0.048 0.000 1.126 72 D CA -0.863 53.168 54.000 0.052 0.000 0.890 72 D CB 1.096 41.898 40.800 0.004 0.000 1.025 72 D HN 0.373 nan 8.370 nan 0.000 0.511 73 P HA 0.191 nan 4.420 nan 0.000 0.282 73 P C -2.163 175.133 177.300 -0.006 0.000 1.274 73 P CA -1.395 61.678 63.100 -0.044 0.000 0.770 73 P CB 1.318 32.896 31.700 -0.205 0.000 0.867 74 P HA -0.078 nan 4.420 nan 0.000 0.218 74 P C -0.003 177.352 177.300 0.092 0.000 1.148 74 P CA 1.551 64.685 63.100 0.057 0.000 0.822 74 P CB 0.360 32.097 31.700 0.061 0.000 0.784 75 E N -1.632 118.621 120.200 0.088 0.000 2.340 75 E HA 0.458 4.812 4.350 0.006 0.000 0.273 75 E C -1.439 175.134 176.600 -0.044 0.000 0.891 75 E CA -0.918 55.552 56.400 0.115 0.000 0.757 75 E CB 2.842 32.789 29.700 0.412 0.000 1.231 75 E HN -0.380 nan 8.360 nan 0.000 0.439 76 V N 2.043 121.745 119.914 -0.355 0.000 2.487 76 V HA 0.455 4.578 4.120 0.006 0.000 0.298 76 V C -1.196 174.536 176.094 -0.603 0.000 1.028 76 V CA -0.793 61.284 62.300 -0.371 0.000 0.860 76 V CB 0.765 32.360 31.823 -0.380 0.000 0.991 76 V HN 0.611 nan 8.190 nan 0.000 0.427 77 W N 1.911 122.982 121.300 -0.381 0.000 2.799 77 W HA 0.819 5.481 4.660 0.004 0.000 0.349 77 W C 0.391 176.618 176.519 -0.487 0.000 1.100 77 W CA -0.549 56.560 57.345 -0.392 0.000 1.174 77 W CB 2.241 31.563 29.460 -0.230 0.000 1.427 77 W HN 0.761 nan 8.180 nan 0.000 0.547 78 G N 0.406 108.823 108.800 -0.638 0.000 2.563 78 G HA2 0.565 4.529 3.960 0.006 0.000 0.302 78 G HA3 0.565 4.529 3.960 0.006 0.000 0.302 78 G C -1.585 172.808 174.900 -0.845 0.000 1.301 78 G CA -0.612 43.946 45.100 -0.903 0.000 0.965 78 G HN 0.316 nan 8.290 nan 0.000 0.480 79 S N -1.319 114.210 115.700 -0.286 0.000 2.607 79 S HA 0.896 5.369 4.470 0.006 0.000 0.303 79 S C 0.194 174.935 174.600 0.236 0.000 1.086 79 S CA -0.026 58.172 58.200 -0.003 0.000 0.995 79 S CB 1.657 64.872 63.200 0.025 0.000 1.084 79 S HN 1.303 nan 8.310 nan 0.000 0.507 80 G N 0.709 109.703 108.800 0.323 0.000 2.733 80 G HA2 0.606 4.569 3.960 0.006 0.000 0.288 80 G HA3 0.606 4.569 3.960 0.006 0.000 0.288 80 G C -0.559 174.503 174.900 0.269 0.000 1.373 80 G CA -0.824 44.475 45.100 0.332 0.000 0.895 80 G HN 1.026 nan 8.290 nan 0.000 0.479 81 I N -0.414 120.323 120.570 0.279 0.000 6.679 81 I HA -0.294 3.880 4.170 0.006 0.000 0.126 81 I C 1.488 177.778 176.117 0.288 0.000 1.811 81 I CA 0.752 62.233 61.300 0.302 0.000 2.117 81 I CB -1.798 36.394 38.000 0.320 0.000 3.492 81 I HN 0.488 nan 8.210 nan 0.000 0.193 82 S N -1.783 114.085 115.700 0.281 0.000 2.523 82 S HA 0.248 4.722 4.470 0.006 0.000 0.217 82 S C 0.258 174.898 174.600 0.067 0.000 0.996 82 S CA -0.140 58.142 58.200 0.137 0.000 0.921 82 S CB 0.237 63.484 63.200 0.079 0.000 0.829 82 S HN 0.473 nan 8.310 nan 0.000 0.495 83 Y N 2.298 122.708 120.300 0.183 0.000 2.457 83 Y HA 0.516 5.069 4.550 0.006 0.000 0.333 83 Y C 0.960 177.020 175.900 0.268 0.000 1.119 83 Y CA -1.248 56.958 58.100 0.176 0.000 1.143 83 Y CB 0.587 39.126 38.460 0.131 0.000 1.230 83 Y HN 0.024 nan 8.280 nan 0.000 0.469 95 V N -0.719 119.243 119.914 0.081 0.000 2.843 95 V HA 0.686 4.809 4.120 0.006 0.000 0.305 95 V C 1.123 177.268 176.094 0.086 0.000 1.065 95 V CA -0.660 61.713 62.300 0.122 0.000 1.116 95 V CB -0.407 31.522 31.823 0.176 0.000 0.968 95 V HN 0.855 nan 8.190 nan 0.000 0.487 96 A N 4.636 127.503 122.820 0.078 0.000 2.477 96 A HA 0.525 4.849 4.320 0.006 0.000 0.246 96 A C 0.416 178.007 177.584 0.013 0.000 1.078 96 A CA -0.286 51.762 52.037 0.019 0.000 0.770 96 A CB -0.014 18.971 19.000 -0.025 0.000 1.011 96 A HN 1.059 nan 8.150 nan 0.000 0.494 97 K N 2.040 122.442 120.400 0.003 0.000 2.502 97 K HA 0.681 5.005 4.320 0.006 0.000 0.257 97 K C -1.730 174.867 176.600 -0.005 0.000 0.938 97 K CA -0.579 55.711 56.287 0.005 0.000 0.819 97 K CB 1.744 34.257 32.500 0.021 0.000 1.333 97 K HN 0.445 nan 8.250 nan 0.000 0.434 98 I N 3.117 123.683 120.570 -0.006 0.000 2.355 98 I HA 0.140 4.314 4.170 0.006 0.000 0.288 98 I C -0.152 175.967 176.117 0.002 0.000 0.999 98 I CA -1.117 60.179 61.300 -0.006 0.000 1.163 98 I CB 1.199 39.192 38.000 -0.012 0.000 1.316 98 I HN 0.481 nan 8.210 nan 0.000 0.454 99 L N 6.850 128.074 121.223 0.003 0.000 3.762 99 L HA -0.255 4.088 4.340 0.006 0.000 0.460 99 L C 1.437 178.313 176.870 0.010 0.000 1.255 99 L CA 1.417 56.261 54.840 0.006 0.000 0.783 99 L CB -2.553 39.510 42.059 0.007 0.000 1.600 99 L HN 1.142 nan 8.230 nan 0.000 0.862 100 G N -1.057 107.749 108.800 0.011 0.000 2.212 100 G HA2 -0.370 3.594 3.960 0.006 0.000 0.266 100 G HA3 -0.370 3.594 3.960 0.006 0.000 0.266 100 G C 0.583 175.495 174.900 0.020 0.000 0.978 100 G CA 0.782 45.890 45.100 0.014 0.000 0.632 100 G HN 0.563 nan 8.290 nan 0.000 0.537 101 K N 1.730 122.142 120.400 0.020 0.000 2.213 101 K HA 0.528 4.852 4.320 0.006 0.000 0.270 101 K C 0.983 177.601 176.600 0.031 0.000 1.002 101 K CA 0.115 56.419 56.287 0.028 0.000 0.868 101 K CB 0.712 33.229 32.500 0.029 0.000 1.093 101 K HN 0.285 nan 8.250 nan 0.000 0.454 102 T N 1.972 116.556 114.554 0.050 0.000 2.940 102 T HA 0.050 4.404 4.350 0.006 0.000 0.309 102 T C 1.785 176.507 174.700 0.036 0.000 1.056 102 T CA -0.338 61.804 62.100 0.070 0.000 1.137 102 T CB 0.247 69.201 68.868 0.144 0.000 0.976 102 T HN 0.647 nan 8.240 nan 0.000 0.547 103 I N -0.157 120.382 120.570 -0.052 0.000 2.315 103 I HA -0.160 4.014 4.170 0.006 0.000 0.251 103 I C 1.808 177.811 176.117 -0.190 0.000 1.125 103 I CA 1.229 62.422 61.300 -0.178 0.000 1.392 103 I CB -0.867 36.936 38.000 -0.329 0.000 1.065 103 I HN 0.635 nan 8.210 nan 0.000 0.424 104 Y N 1.313 121.637 120.300 0.039 0.000 2.220 104 Y HA -0.111 4.442 4.550 0.006 0.000 0.291 104 Y C 2.806 178.753 175.900 0.079 0.000 1.129 104 Y CA 1.650 59.784 58.100 0.056 0.000 1.161 104 Y CB -0.535 37.948 38.460 0.038 0.000 0.997 104 Y HN 0.237 nan 8.280 nan 0.000 0.522 105 E N 0.673 120.992 120.200 0.197 0.000 2.110 105 E HA -0.204 4.150 4.350 0.006 0.000 0.193 105 E C 2.016 178.712 176.600 0.160 0.000 0.988 105 E CA 0.959 57.446 56.400 0.145 0.000 0.804 105 E CB 0.036 29.788 29.700 0.088 0.000 0.745 105 E HN 0.391 nan 8.360 nan 0.000 0.458 106 K N 0.096 120.554 120.400 0.098 0.000 2.009 106 K HA -0.155 4.168 4.320 0.006 0.000 0.210 106 K C 2.177 178.819 176.600 0.069 0.000 1.049 106 K CA 1.577 57.902 56.287 0.064 0.000 0.929 106 K CB -0.211 32.299 32.500 0.017 0.000 0.714 106 K HN 0.077 nan 8.250 nan 0.000 0.440 107 V N 0.587 120.542 119.914 0.068 0.000 2.407 107 V HA -0.269 3.854 4.120 0.006 0.000 0.248 107 V C 2.071 178.219 176.094 0.090 0.000 1.055 107 V CA 1.709 64.043 62.300 0.057 0.000 1.049 107 V CB -0.635 31.223 31.823 0.059 0.000 0.662 107 V HN 0.301 nan 8.190 nan 0.000 0.455 108 Y N 1.341 121.665 120.300 0.040 0.000 2.165 108 Y HA -0.259 4.295 4.550 0.006 0.000 0.286 108 Y C 2.234 178.145 175.900 0.018 0.000 1.155 108 Y CA 2.112 60.237 58.100 0.042 0.000 1.164 108 Y CB -0.014 38.485 38.460 0.066 0.000 0.978 108 Y HN 0.321 nan 8.280 nan 0.000 0.513 109 D N 0.001 120.467 120.400 0.110 0.000 2.350 109 D HA 0.175 4.818 4.640 0.006 0.000 0.213 109 D C 0.532 176.818 176.300 -0.023 0.000 1.031 109 D CA 0.673 54.691 54.000 0.030 0.000 0.861 109 D CB -0.085 40.776 40.800 0.101 0.000 0.926 109 D HN 0.291 nan 8.370 nan 0.000 0.520 110 A N 0.604 123.407 122.820 -0.029 0.000 2.286 110 A HA 0.352 4.676 4.320 0.006 0.000 0.286 110 A C 1.691 179.227 177.584 -0.080 0.000 1.097 110 A CA -0.425 51.588 52.037 -0.041 0.000 0.821 110 A CB 0.915 19.896 19.000 -0.032 0.000 1.076 110 A HN -0.005 nan 8.150 nan 0.000 0.490 111 V N -0.441 119.437 119.914 -0.061 0.000 2.427 111 V HA -0.009 4.114 4.120 0.006 0.000 0.248 111 V C 1.135 177.116 176.094 -0.189 0.000 1.051 111 V CA 1.765 64.026 62.300 -0.066 0.000 1.048 111 V CB -0.864 30.967 31.823 0.013 0.000 0.666 111 V HN 0.738 nan 8.190 nan 0.000 0.456 112 R N 2.809 123.180 120.500 -0.216 0.000 2.216 112 R HA 0.375 4.718 4.340 0.006 0.000 0.332 112 R C -2.448 173.622 176.300 -0.383 0.000 1.056 112 R CA -1.891 53.938 56.100 -0.452 0.000 0.901 112 R CB 0.978 31.174 30.300 -0.174 0.000 1.039 112 R HN 0.386 nan 8.270 nan 0.000 0.456 113 P HA 0.031 nan 4.420 nan 0.000 0.274 113 P C -1.071 176.161 177.300 -0.113 0.000 1.246 113 P CA -0.324 62.626 63.100 -0.250 0.000 0.795 113 P CB 0.716 32.268 31.700 -0.247 0.000 1.006 114 E N 0.949 121.159 120.200 0.016 0.000 2.290 114 E HA 0.270 4.624 4.350 0.006 0.000 0.277 114 E C -0.803 175.894 176.600 0.161 0.000 1.035 114 E CA -0.325 56.148 56.400 0.122 0.000 0.873 114 E CB 0.230 30.050 29.700 0.201 0.000 1.029 114 E HN 0.233 nan 8.360 nan 0.000 0.419 115 I N 6.194 126.886 120.570 0.203 0.000 2.499 115 I HA 0.336 4.510 4.170 0.006 0.000 0.288 115 I C -0.640 175.708 176.117 0.385 0.000 1.048 115 I CA -0.686 60.733 61.300 0.198 0.000 1.062 115 I CB 0.925 39.012 38.000 0.145 0.000 1.238 115 I HN 0.444 nan 8.210 nan 0.000 0.426 116 F N 4.440 124.591 119.950 0.334 0.000 2.599 116 F HA 0.633 5.163 4.527 0.006 0.000 0.311 116 F C -1.050 174.860 175.800 0.183 0.000 1.076 116 F CA -1.421 56.743 58.000 0.274 0.000 0.937 116 F CB 1.333 40.415 39.000 0.136 0.000 1.282 116 F HN 0.233 nan 8.300 nan 0.000 0.460 117 F N 2.996 122.845 119.950 -0.168 0.000 2.467 117 F HA 0.380 4.910 4.527 0.004 0.000 0.362 117 F C 0.915 176.590 175.800 -0.208 0.000 1.090 117 F CA -0.022 57.509 58.000 -0.781 0.000 1.202 117 F CB 1.248 39.690 39.000 -0.930 0.000 1.113 117 F HN 0.744 nan 8.300 nan 0.000 0.541 118 K N 4.616 124.512 120.400 -0.840 0.000 2.225 118 K HA 0.569 4.892 4.320 0.006 0.000 0.204 118 K C -0.842 175.450 176.600 -0.514 0.000 1.047 118 K CA 0.890 56.949 56.287 -0.381 0.000 0.970 118 K CB 0.418 32.768 32.500 -0.250 0.000 0.939 118 K HN 0.629 nan 8.250 nan 0.000 0.472 119 A N -0.216 122.078 122.820 -0.878 0.000 2.604 119 A HA 0.522 4.845 4.320 0.006 0.000 0.295 119 A C -0.881 176.443 177.584 -0.432 0.000 1.067 119 A CA -0.436 51.310 52.037 -0.484 0.000 0.683 119 A CB 0.708 19.551 19.000 -0.261 0.000 1.281 119 A HN 0.269 nan 8.150 nan 0.000 0.407 120 T N -0.286 114.236 114.554 -0.054 0.000 2.874 120 T HA 0.595 4.949 4.350 0.006 0.000 0.281 120 T C -1.679 173.029 174.700 0.014 0.000 0.994 120 T CA -1.339 60.797 62.100 0.060 0.000 1.015 120 T CB 1.061 70.009 68.868 0.134 0.000 1.028 120 T HN 0.350 nan 8.240 nan 0.000 0.523 121 P HA -0.155 nan 4.420 nan 0.000 0.216 121 P C 1.239 178.578 177.300 0.065 0.000 1.150 121 P CA 1.204 64.341 63.100 0.061 0.000 0.837 121 P CB -0.126 31.614 31.700 0.067 0.000 0.786 122 N N 0.242 118.975 118.700 0.055 0.000 2.459 122 N HA -0.123 4.620 4.740 0.006 0.000 0.181 122 N C 1.518 177.047 175.510 0.032 0.000 1.046 122 N CA 0.692 53.772 53.050 0.050 0.000 0.904 122 N CB -0.671 37.846 38.487 0.051 0.000 0.964 122 N HN 0.208 nan 8.380 nan 0.000 0.444 123 R N -0.500 120.009 120.500 0.016 0.000 2.317 123 R HA 0.236 4.580 4.340 0.006 0.000 0.208 123 R C -0.001 176.277 176.300 -0.038 0.000 0.914 123 R CA -0.111 55.976 56.100 -0.021 0.000 1.060 123 R CB 0.229 30.500 30.300 -0.047 0.000 1.015 123 R HN 0.167 nan 8.270 nan 0.000 0.498 124 C N 1.003 120.311 119.300 0.013 0.000 2.364 124 C HA 0.594 5.058 4.460 0.006 0.000 0.356 124 C C 0.622 175.624 174.990 0.020 0.000 1.201 124 C CA -0.978 58.074 59.018 0.056 0.000 2.227 124 C CB 1.342 29.211 27.740 0.215 0.000 2.387 124 C HN 0.198 nan 8.230 nan 0.000 0.546 125 V N 0.394 120.295 119.914 -0.021 0.000 3.126 125 V HA 1.069 5.193 4.120 0.006 0.000 0.314 125 V C 0.002 175.975 176.094 -0.202 0.000 1.138 125 V CA -0.136 62.111 62.300 -0.088 0.000 1.034 125 V CB 1.376 33.155 31.823 -0.072 0.000 1.075 125 V HN 1.062 nan 8.190 nan 0.000 0.442 126 G N -0.996 107.668 108.800 -0.227 0.000 3.016 126 G HA2 0.498 4.462 3.960 0.006 0.000 0.270 126 G HA3 0.498 4.462 3.960 0.006 0.000 0.270 126 G C -1.020 173.757 174.900 -0.205 0.000 1.352 126 G CA -0.948 43.977 45.100 -0.292 0.000 1.060 126 G HN 1.235 nan 8.290 nan 0.000 0.538 127 H N -0.797 118.102 119.070 -0.286 0.000 3.125 127 H HA 0.322 4.881 4.556 0.005 0.000 0.310 127 H C 1.544 176.524 175.328 -0.580 0.000 0.980 127 H CA 1.838 57.681 56.048 -0.341 0.000 1.422 127 H CB 0.301 29.920 29.762 -0.238 0.000 1.432 127 H HN 1.249 nan 8.280 nan 0.000 0.577 128 G N 3.457 111.502 108.800 -1.258 0.000 2.176 128 G HA2 -0.247 3.717 3.960 0.006 0.000 0.253 128 G HA3 -0.247 3.717 3.960 0.006 0.000 0.253 128 G C 0.140 174.648 174.900 -0.654 0.000 0.979 128 G CA 0.379 44.452 45.100 -1.711 0.000 0.641 128 G HN 0.668 nan 8.290 nan 0.000 0.530 129 E N 0.066 120.027 120.200 -0.399 0.000 2.232 129 E HA 0.683 5.036 4.350 0.006 0.000 0.265 129 E C 0.345 176.859 176.600 -0.143 0.000 1.001 129 E CA -0.357 55.923 56.400 -0.200 0.000 0.870 129 E CB 1.503 31.116 29.700 -0.146 0.000 1.175 129 E HN 0.604 nan 8.360 nan 0.000 0.407 130 A N 2.094 124.867 122.820 -0.079 0.000 2.366 130 A HA 0.394 4.718 4.320 0.006 0.000 0.272 130 A C 0.272 177.840 177.584 -0.028 0.000 1.135 130 A CA -0.495 51.515 52.037 -0.044 0.000 0.804 130 A CB -0.352 18.637 19.000 -0.018 0.000 1.064 130 A HN 0.607 nan 8.150 nan 0.000 0.499 131 I N -0.086 120.475 120.570 -0.016 0.000 3.021 131 I HA 0.745 4.919 4.170 0.006 0.000 0.303 131 I C 0.299 176.443 176.117 0.046 0.000 1.044 131 I CA -0.661 60.643 61.300 0.007 0.000 1.266 131 I CB 1.402 39.407 38.000 0.008 0.000 1.447 131 I HN 0.594 nan 8.210 nan 0.000 0.593 132 A N 3.291 126.174 122.820 0.105 0.000 2.413 132 A HA 0.769 5.093 4.320 0.006 0.000 0.307 132 A C -0.887 176.822 177.584 0.208 0.000 1.087 132 A CA -0.626 51.504 52.037 0.155 0.000 0.750 132 A CB 1.770 20.886 19.000 0.194 0.000 1.296 132 A HN 0.548 nan 8.150 nan 0.000 0.423 133 V N 2.414 122.379 119.914 0.086 0.000 2.417 133 V HA 0.340 4.464 4.120 0.006 0.000 0.291 133 V C 0.453 176.481 176.094 -0.111 0.000 1.024 133 V CA -0.671 61.629 62.300 -0.000 0.000 0.861 133 V CB 1.366 33.187 31.823 -0.004 0.000 0.985 133 V HN 0.964 nan 8.190 nan 0.000 0.436 134 R N 2.347 122.654 120.500 -0.322 0.000 2.640 134 R HA 0.013 4.357 4.340 0.006 0.000 0.270 134 R C 1.646 177.838 176.300 -0.179 0.000 1.024 134 R CA 0.601 56.481 56.100 -0.366 0.000 1.085 134 R CB 0.407 30.393 30.300 -0.524 0.000 0.963 134 R HN 0.958 nan 8.270 nan 0.000 0.426 135 S N 0.762 116.381 115.700 -0.135 0.000 2.419 135 S HA -0.159 4.314 4.470 0.006 0.000 0.235 135 S C 0.945 175.497 174.600 -0.080 0.000 1.019 135 S CA 1.467 59.617 58.200 -0.084 0.000 0.982 135 S CB -0.082 63.080 63.200 -0.064 0.000 0.789 135 S HN 0.795 nan 8.310 nan 0.000 0.490 136 D N 0.506 120.842 120.400 -0.107 0.000 2.424 136 D HA 0.273 4.917 4.640 0.006 0.000 0.220 136 D C 0.044 176.292 176.300 -0.087 0.000 1.150 136 D CA -0.269 53.676 54.000 -0.091 0.000 0.831 136 D CB -0.044 40.695 40.800 -0.103 0.000 0.981 136 D HN 0.286 nan 8.370 nan 0.000 0.500 137 S N -0.181 115.465 115.700 -0.090 0.000 2.475 137 S HA 0.366 4.840 4.470 0.006 0.000 0.298 137 S C 0.143 174.744 174.600 0.001 0.000 1.119 137 S CA -0.485 57.682 58.200 -0.054 0.000 1.085 137 S CB 1.550 64.691 63.200 -0.098 0.000 1.028 137 S HN -0.056 nan 8.310 nan 0.000 0.489 138 E N 2.758 122.993 120.200 0.059 0.000 2.526 138 E HA 0.250 4.603 4.350 0.006 0.000 0.208 138 E C -1.224 175.506 176.600 0.216 0.000 0.997 138 E CA 0.047 56.504 56.400 0.095 0.000 0.961 138 E CB 0.588 30.329 29.700 0.068 0.000 1.030 138 E HN 0.604 nan 8.360 nan 0.000 0.483 139 W N 0.970 122.257 121.300 -0.023 0.000 2.183 139 W HA 0.335 5.000 4.660 0.007 0.000 0.289 139 W C -1.375 175.135 176.519 -0.015 0.000 1.029 139 W CA -0.692 56.645 57.345 -0.014 0.000 1.264 139 W CB 0.417 29.869 29.460 -0.013 0.000 1.232 139 W HN -0.365 nan 8.180 nan 0.000 0.311 140 T N 5.572 120.086 114.554 -0.067 0.000 2.771 140 T HA 0.663 5.017 4.350 0.006 0.000 0.281 140 T C -0.340 174.243 174.700 -0.195 0.000 0.982 140 T CA -0.316 61.677 62.100 -0.178 0.000 0.978 140 T CB 1.072 69.906 68.868 -0.057 0.000 0.930 140 T HN 0.177 nan 8.240 nan 0.000 0.447 141 L N 5.424 126.469 121.223 -0.296 0.000 2.342 141 L HA 0.558 4.901 4.340 0.006 0.000 0.271 141 L C -2.168 174.622 176.870 -0.133 0.000 1.008 141 L CA -2.647 52.060 54.840 -0.222 0.000 0.818 141 L CB 2.321 44.181 42.059 -0.333 0.000 1.296 141 L HN 0.358 nan 8.230 nan 0.000 0.427 142 P HA 0.172 nan 4.420 nan 0.000 0.278 142 P C -1.359 175.904 177.300 -0.062 0.000 1.238 142 P CA -0.404 62.669 63.100 -0.045 0.000 0.794 142 P CB 0.893 32.587 31.700 -0.009 0.000 0.955 143 E N 3.489 123.672 120.200 -0.028 0.000 2.207 143 E HA 0.274 4.627 4.350 0.006 0.000 0.250 143 E C -2.287 174.324 176.600 0.017 0.000 0.890 143 E CA -2.217 54.172 56.400 -0.018 0.000 0.749 143 E CB 1.427 31.124 29.700 -0.006 0.000 1.193 143 E HN 0.372 nan 8.360 nan 0.000 0.423 144 P HA 0.085 nan 4.420 nan 0.000 0.282 144 P C -0.850 176.478 177.300 0.047 0.000 1.274 144 P CA 0.028 63.152 63.100 0.040 0.000 0.770 144 P CB 0.926 32.651 31.700 0.043 0.000 0.867 145 E N 1.952 122.198 120.200 0.076 0.000 2.356 145 E HA 0.353 4.706 4.350 0.006 0.000 0.275 145 E C -0.939 175.730 176.600 0.114 0.000 0.904 145 E CA -1.265 55.201 56.400 0.110 0.000 0.757 145 E CB 1.857 31.626 29.700 0.116 0.000 1.232 145 E HN 0.228 nan 8.360 nan 0.000 0.442 146 L N 1.839 123.146 121.223 0.140 0.000 2.367 146 L HA 0.502 4.845 4.340 0.006 0.000 0.275 146 L C -0.817 176.120 176.870 0.112 0.000 1.129 146 L CA 0.316 55.234 54.840 0.129 0.000 0.839 146 L CB 0.635 42.770 42.059 0.126 0.000 1.133 146 L HN 0.710 nan 8.230 nan 0.000 0.453 147 A N 4.800 127.678 122.820 0.096 0.000 2.413 147 A HA 0.791 5.115 4.320 0.006 0.000 0.307 147 A C -1.078 176.497 177.584 -0.015 0.000 1.087 147 A CA -0.273 51.779 52.037 0.024 0.000 0.750 147 A CB 1.727 20.714 19.000 -0.022 0.000 1.296 147 A HN 0.935 nan 8.150 nan 0.000 0.423 148 V N -0.203 119.645 119.914 -0.110 0.000 2.628 148 V HA 0.788 4.911 4.120 0.006 0.000 0.306 148 V C -0.269 175.696 176.094 -0.215 0.000 1.045 148 V CA -0.808 61.344 62.300 -0.247 0.000 0.905 148 V CB 1.150 32.787 31.823 -0.311 0.000 0.997 148 V HN 0.634 nan 8.190 nan 0.000 0.436 149 V N 5.280 125.056 119.914 -0.230 0.000 2.465 149 V HA 0.498 4.622 4.120 0.006 0.000 0.279 149 V C -0.154 175.842 176.094 -0.163 0.000 1.045 149 V CA -0.310 61.884 62.300 -0.176 0.000 0.938 149 V CB 1.063 32.805 31.823 -0.135 0.000 0.986 149 V HN 0.692 nan 8.190 nan 0.000 0.467 150 L N 4.430 125.578 121.223 -0.126 0.000 2.354 150 L HA 0.593 4.936 4.340 0.006 0.000 0.269 150 L C -0.063 176.762 176.870 -0.075 0.000 1.005 150 L CA -0.581 54.195 54.840 -0.106 0.000 0.819 150 L CB 1.873 43.869 42.059 -0.106 0.000 1.311 150 L HN 0.863 nan 8.230 nan 0.000 0.423 151 D N -0.464 119.897 120.400 -0.064 0.000 2.451 151 D HA 0.159 4.802 4.640 0.006 0.000 0.259 151 D C 0.960 177.230 176.300 -0.049 0.000 1.201 151 D CA 0.064 54.036 54.000 -0.046 0.000 1.028 151 D CB 0.473 41.252 40.800 -0.036 0.000 1.095 151 D HN 0.442 nan 8.370 nan 0.000 0.539 152 S N -0.799 114.879 115.700 -0.038 0.000 2.474 152 S HA -0.168 4.306 4.470 0.006 0.000 0.235 152 S C 0.952 175.522 174.600 -0.050 0.000 0.997 152 S CA 0.789 58.965 58.200 -0.039 0.000 0.949 152 S CB -0.923 62.261 63.200 -0.027 0.000 0.766 152 S HN 0.583 nan 8.310 nan 0.000 0.517 153 N N 0.942 119.613 118.700 -0.048 0.000 2.398 153 N HA 0.329 5.073 4.740 0.006 0.000 0.188 153 N C 1.013 176.487 175.510 -0.061 0.000 1.122 153 N CA 0.262 53.281 53.050 -0.051 0.000 0.866 153 N CB 0.175 38.638 38.487 -0.041 0.000 0.970 153 N HN 0.583 nan 8.380 nan 0.000 0.462 154 G N 1.500 110.258 108.800 -0.070 0.000 2.143 154 G HA2 -0.324 3.639 3.960 0.006 0.000 0.249 154 G HA3 -0.324 3.639 3.960 0.006 0.000 0.249 154 G C 0.044 174.902 174.900 -0.071 0.000 0.981 154 G CA -0.170 44.882 45.100 -0.080 0.000 0.665 154 G HN 0.337 nan 8.290 nan 0.000 0.528 155 K N 0.470 120.833 120.400 -0.061 0.000 2.298 155 K HA 0.483 4.806 4.320 0.006 0.000 0.280 155 K C 0.693 177.246 176.600 -0.079 0.000 1.032 155 K CA -0.712 55.542 56.287 -0.055 0.000 0.958 155 K CB 0.188 32.665 32.500 -0.038 0.000 0.978 155 K HN 0.234 nan 8.250 nan 0.000 0.472 156 I N 6.560 127.074 120.570 -0.095 0.000 2.436 156 I HA -0.069 4.105 4.170 0.006 0.000 0.289 156 I C 1.035 177.069 176.117 -0.138 0.000 1.083 156 I CA 0.078 61.277 61.300 -0.168 0.000 1.372 156 I CB 0.551 38.406 38.000 -0.243 0.000 1.408 156 I HN 0.628 nan 8.210 nan 0.000 0.516 157 L N 6.287 127.424 121.223 -0.143 0.000 2.477 157 L HA 0.387 4.731 4.340 0.006 0.000 0.220 157 L C 1.005 177.817 176.870 -0.097 0.000 1.106 157 L CA 0.014 54.806 54.840 -0.081 0.000 0.851 157 L CB -0.199 41.824 42.059 -0.060 0.000 0.994 157 L HN 0.823 nan 8.230 nan 0.000 0.462 158 G N -1.725 106.948 108.800 -0.212 0.000 2.313 158 G HA2 0.327 4.290 3.960 0.006 0.000 0.296 158 G HA3 0.327 4.290 3.960 0.006 0.000 0.296 158 G C -2.168 172.518 174.900 -0.358 0.000 1.356 158 G CA -0.651 44.343 45.100 -0.177 0.000 0.833 158 G HN -0.208 nan 8.290 nan 0.000 0.552 159 Y N -0.893 119.392 120.300 -0.025 0.000 2.524 159 Y HA 0.835 5.389 4.550 0.007 0.000 0.344 159 Y C 0.674 176.577 175.900 0.006 0.000 1.012 159 Y CA -0.470 57.618 58.100 -0.021 0.000 1.068 159 Y CB 2.930 41.372 38.460 -0.030 0.000 1.249 159 Y HN 0.742 nan 8.280 nan 0.000 0.468 160 T N 1.728 116.386 114.554 0.175 0.000 2.762 160 T HA 0.599 4.953 4.350 0.006 0.000 0.301 160 T C -1.475 173.310 174.700 0.141 0.000 1.299 160 T CA -0.620 61.572 62.100 0.153 0.000 1.005 160 T CB 0.854 69.829 68.868 0.179 0.000 1.377 160 T HN 0.465 nan 8.240 nan 0.000 0.504 161 I N 2.690 123.344 120.570 0.140 0.000 2.365 161 I HA 0.513 4.686 4.170 0.006 0.000 0.291 161 I C 0.057 176.267 176.117 0.154 0.000 1.004 161 I CA -0.446 60.927 61.300 0.123 0.000 1.311 161 I CB 1.421 39.479 38.000 0.097 0.000 1.401 161 I HN 0.517 nan 8.210 nan 0.000 0.491 162 M N 5.539 125.214 119.600 0.124 0.000 2.464 162 M HA 0.379 4.862 4.480 0.006 0.000 0.308 162 M C -1.622 174.735 176.300 0.094 0.000 1.127 162 M CA -0.601 54.776 55.300 0.128 0.000 0.913 162 M CB 2.023 34.669 32.600 0.076 0.000 1.689 162 M HN 0.420 nan 8.290 nan 0.000 0.445 163 D N 2.921 123.373 120.400 0.087 0.000 2.373 163 D HA 0.160 4.804 4.640 0.006 0.000 0.227 163 D C -1.328 174.996 176.300 0.040 0.000 1.091 163 D CA -0.011 54.022 54.000 0.056 0.000 0.840 163 D CB 1.010 41.837 40.800 0.045 0.000 1.060 163 D HN 0.549 nan 8.370 nan 0.000 0.502 164 D N 4.131 124.556 120.400 0.043 0.000 2.483 164 D HA 0.068 4.711 4.640 0.006 0.000 0.220 164 D C -0.456 175.853 176.300 0.016 0.000 1.173 164 D CA -0.447 53.580 54.000 0.045 0.000 0.964 164 D CB 0.244 41.110 40.800 0.110 0.000 1.046 164 D HN 0.021 nan 8.370 nan 0.000 0.517 165 V N 3.039 122.948 119.914 -0.009 0.000 2.479 165 V HA 0.192 4.316 4.120 0.006 0.000 0.281 165 V C 0.480 176.595 176.094 0.035 0.000 1.031 165 V CA -0.015 62.288 62.300 0.005 0.000 1.038 165 V CB 0.801 32.635 31.823 0.019 0.000 0.981 165 V HN 0.470 nan 8.190 nan 0.000 0.478 166 S N 3.555 119.254 115.700 -0.001 0.000 2.647 166 S HA 0.613 5.087 4.470 0.006 0.000 0.300 166 S C 0.234 174.770 174.600 -0.106 0.000 1.129 166 S CA -0.430 57.748 58.200 -0.037 0.000 1.029 166 S CB 1.757 64.888 63.200 -0.115 0.000 1.007 166 S HN 1.001 nan 8.310 nan 0.000 0.484 167 A N 3.639 126.426 122.820 -0.056 0.000 2.981 167 A HA 0.208 4.531 4.320 0.006 0.000 0.280 167 A C 1.523 178.998 177.584 -0.182 0.000 1.743 167 A CA -0.316 51.645 52.037 -0.127 0.000 1.430 167 A CB -0.224 18.710 19.000 -0.110 0.000 1.085 167 A HN 0.699 nan 8.150 nan 0.000 0.597 168 R N 1.417 121.678 120.500 -0.398 0.000 2.159 168 R HA -0.161 4.182 4.340 0.006 0.000 0.237 168 R C 1.282 177.466 176.300 -0.193 0.000 1.131 168 R CA 1.678 57.456 56.100 -0.537 0.000 0.982 168 R CB -0.249 29.233 30.300 -1.363 0.000 0.868 168 R HN 0.907 nan 8.270 nan 0.000 0.453 169 D N 0.459 120.877 120.400 0.030 0.000 2.117 169 D HA -0.154 4.490 4.640 0.006 0.000 0.198 169 D C 2.058 178.447 176.300 0.149 0.000 0.982 169 D CA 0.848 55.008 54.000 0.268 0.000 0.828 169 D CB -0.632 40.349 40.800 0.302 0.000 0.967 169 D HN 0.214 nan 8.370 nan 0.000 0.464 170 L N 0.447 121.712 121.223 0.071 0.000 2.056 170 L HA -0.098 4.245 4.340 0.006 0.000 0.207 170 L C 2.844 179.824 176.870 0.183 0.000 1.078 170 L CA 1.429 56.321 54.840 0.087 0.000 0.749 170 L CB -0.624 41.430 42.059 -0.007 0.000 0.901 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 E N 0.857 121.119 120.200 0.104 0.000 2.077 171 E HA -0.243 4.111 4.350 0.006 0.000 0.193 171 E C 2.217 178.903 176.600 0.143 0.000 0.989 171 E CA 1.308 57.772 56.400 0.106 0.000 0.800 171 E CB 0.011 29.729 29.700 0.030 0.000 0.746 171 E HN 0.428 nan 8.360 nan 0.000 0.452 172 A N 0.863 123.773 122.820 0.150 0.000 1.969 172 A HA -0.204 4.119 4.320 0.006 0.000 0.218 172 A C 1.985 179.662 177.584 0.156 0.000 1.169 172 A CA 1.541 53.682 52.037 0.173 0.000 0.635 172 A CB -0.504 18.631 19.000 0.225 0.000 0.810 172 A HN 0.398 nan 8.150 nan 0.000 0.445 173 E N -0.872 119.436 120.200 0.180 0.000 2.085 173 E HA -0.141 4.213 4.350 0.006 0.000 0.194 173 E C 0.061 176.732 176.600 0.118 0.000 0.994 173 E CA 0.967 57.482 56.400 0.193 0.000 0.801 173 E CB 0.109 29.989 29.700 0.301 0.000 0.743 173 E HN 0.526 nan 8.360 nan 0.000 0.453 174 N N -2.271 116.464 118.700 0.059 0.000 2.666 174 N HA 0.030 4.774 4.740 0.006 0.000 0.260 174 N C -2.598 172.827 175.510 -0.142 0.000 1.077 174 N CA -0.991 51.949 53.050 -0.184 0.000 1.026 174 N CB 1.638 39.728 38.487 -0.662 0.000 1.653 174 N HN -0.254 nan 8.380 nan 0.000 0.533 175 P HA -0.045 nan 4.420 nan 0.000 0.221 175 P C 1.344 178.587 177.300 -0.094 0.000 1.145 175 P CA 0.775 63.830 63.100 -0.074 0.000 0.795 175 P CB 0.547 32.180 31.700 -0.111 0.000 0.775 176 L N -2.424 118.687 121.223 -0.187 0.000 2.551 176 L HA -0.059 4.284 4.340 0.006 0.000 0.228 176 L C 1.746 178.583 176.870 -0.055 0.000 1.153 176 L CA 0.781 55.526 54.840 -0.159 0.000 0.851 176 L CB -0.798 41.127 42.059 -0.224 0.000 0.959 176 L HN -0.052 nan 8.230 nan 0.000 0.451 177 Y N -1.252 119.048 120.300 -0.000 0.000 2.466 177 Y HA 0.020 4.574 4.550 0.006 0.000 0.272 177 Y C 1.811 177.704 175.900 -0.012 0.000 1.169 177 Y CA -0.698 57.401 58.100 -0.002 0.000 1.285 177 Y CB -0.325 38.136 38.460 0.002 0.000 1.078 177 Y HN 0.039 nan 8.280 nan 0.000 0.523 178 L N 1.533 122.814 121.223 0.097 0.000 2.013 178 L HA -0.155 4.189 4.340 0.006 0.000 0.212 178 L C -0.700 176.170 176.870 -0.000 0.000 1.073 178 L CA 2.136 56.979 54.840 0.005 0.000 0.753 178 L CB -1.409 40.608 42.059 -0.069 0.000 0.890 178 L HN 0.017 nan 8.230 nan 0.000 0.432 179 P HA -0.207 nan 4.420 nan 0.000 0.215 179 P C 1.470 178.824 177.300 0.091 0.000 1.153 179 P CA 1.547 64.689 63.100 0.069 0.000 0.853 179 P CB -0.082 31.669 31.700 0.084 0.000 0.788 180 Q N -0.462 119.393 119.800 0.092 0.000 2.170 180 Q HA -0.127 4.216 4.340 0.006 0.000 0.203 180 Q C 2.220 178.268 176.000 0.079 0.000 0.976 180 Q CA 1.930 57.777 55.803 0.073 0.000 0.858 180 Q CB -0.563 28.184 28.738 0.016 0.000 0.907 180 Q HN 0.335 nan 8.270 nan 0.000 0.433 181 S N -0.362 115.378 115.700 0.065 0.000 2.489 181 S HA 0.005 4.479 4.470 0.006 0.000 0.228 181 S C 1.580 176.268 174.600 0.147 0.000 0.995 181 S CA 0.484 58.715 58.200 0.052 0.000 0.934 181 S CB 0.247 63.451 63.200 0.006 0.000 0.771 181 S HN 0.127 nan 8.310 nan 0.000 0.522 182 K N 0.266 120.747 120.400 0.135 0.000 2.387 182 K HA 0.428 4.752 4.320 0.006 0.000 0.197 182 K C 0.031 176.659 176.600 0.047 0.000 1.127 182 K CA 0.285 56.618 56.287 0.077 0.000 0.950 182 K CB 0.575 33.051 32.500 -0.040 0.000 1.017 182 K HN 0.428 nan 8.250 nan 0.000 0.519 183 I N 2.222 122.879 120.570 0.145 0.000 2.390 183 I HA 0.286 4.460 4.170 0.006 0.000 0.283 183 I C -0.961 175.271 176.117 0.192 0.000 1.016 183 I CA -1.091 60.250 61.300 0.068 0.000 1.151 183 I CB 0.876 38.948 38.000 0.119 0.000 1.293 183 I HN 0.035 nan 8.210 nan 0.000 0.458 184 Y N 3.847 124.157 120.300 0.017 0.000 2.814 184 Y HA 0.703 5.257 4.550 0.007 0.000 0.348 184 Y C -0.764 175.143 175.900 0.012 0.000 1.245 184 Y CA -1.757 56.350 58.100 0.012 0.000 1.086 184 Y CB 0.512 38.972 38.460 -0.001 0.000 1.373 184 Y HN 0.469 nan 8.280 nan 0.000 0.451 185 A N 1.180 124.106 122.820 0.177 0.000 2.522 185 A HA 0.450 4.774 4.320 0.006 0.000 0.256 185 A C 1.377 178.997 177.584 0.060 0.000 1.086 185 A CA 0.866 52.952 52.037 0.081 0.000 0.763 185 A CB -1.404 17.654 19.000 0.098 0.000 1.024 185 A HN 2.410 nan 8.150 nan 0.000 0.502 186 G N 0.819 109.588 108.800 -0.052 0.000 2.147 186 G HA2 -0.315 3.648 3.960 0.006 0.000 0.244 186 G HA3 -0.315 3.648 3.960 0.006 0.000 0.244 186 G C 0.970 175.751 174.900 -0.199 0.000 1.005 186 G CA 0.837 45.900 45.100 -0.061 0.000 0.713 186 G HN 2.183 nan 8.290 nan 0.000 0.515 187 C N -1.641 117.344 119.300 -0.524 0.000 2.522 187 C HA 0.649 5.113 4.460 0.006 0.000 0.271 187 C C 1.325 176.123 174.990 -0.320 0.000 1.425 187 C CA -0.573 57.953 59.018 -0.820 0.000 1.751 187 C CB -1.414 25.568 27.740 -1.262 0.000 1.775 187 C HN 1.267 nan 8.230 nan 0.000 0.557 188 C N 1.384 120.578 119.300 -0.176 0.000 2.811 188 C HA 0.777 5.240 4.460 0.006 0.000 0.352 188 C C -0.362 174.641 174.990 0.021 0.000 1.098 188 C CA 0.533 59.515 59.018 -0.060 0.000 1.295 188 C CB 0.679 28.379 27.740 -0.067 0.000 1.758 188 C HN 0.889 nan 8.230 nan 0.000 0.488 189 A N 4.441 127.303 122.820 0.071 0.000 2.475 189 A HA 1.011 5.334 4.320 0.006 0.000 0.301 189 A C -1.095 176.610 177.584 0.201 0.000 1.059 189 A CA -0.432 51.651 52.037 0.077 0.000 0.710 189 A CB 1.117 20.120 19.000 0.005 0.000 1.288 189 A HN 1.792 nan 8.150 nan 0.000 0.408 190 F N -0.413 119.530 119.950 -0.010 0.000 2.668 190 F HA 0.892 5.421 4.527 0.004 0.000 0.309 190 F C 0.222 176.032 175.800 0.017 0.000 1.117 190 F CA -0.095 57.907 58.000 0.003 0.000 0.951 190 F CB 1.083 40.077 39.000 -0.009 0.000 1.323 190 F HN 1.881 nan 8.300 nan 0.000 0.451 191 G N 1.194 110.076 108.800 0.137 0.000 2.265 191 G HA2 0.089 4.052 3.960 0.006 0.000 0.246 191 G HA3 0.089 4.052 3.960 0.006 0.000 0.246 191 G C -2.919 171.990 174.900 0.016 0.000 1.299 191 G CA -0.248 44.872 45.100 0.034 0.000 1.117 191 G HN 0.601 nan 8.290 nan 0.000 0.485 192 P HA 0.202 nan 4.420 nan 0.000 0.233 192 P C 0.745 178.056 177.300 0.018 0.000 1.167 192 P CA 1.725 64.737 63.100 -0.147 0.000 0.770 192 P CB 0.014 31.404 31.700 -0.517 0.000 0.837 193 V N -3.653 116.305 119.914 0.073 0.000 3.102 193 V HA 0.577 4.700 4.120 0.006 0.000 0.312 193 V C -0.472 175.705 176.094 0.139 0.000 1.135 193 V CA -1.611 60.779 62.300 0.148 0.000 1.022 193 V CB 2.331 34.252 31.823 0.163 0.000 1.056 193 V HN -0.293 nan 8.190 nan 0.000 0.436 194 I N 2.714 123.361 120.570 0.129 0.000 2.354 194 I HA 0.564 4.737 4.170 0.006 0.000 0.292 194 I C -0.102 176.048 176.117 0.055 0.000 0.989 194 I CA -0.968 60.390 61.300 0.097 0.000 1.188 194 I CB 1.878 39.923 38.000 0.074 0.000 1.342 194 I HN 0.751 nan 8.210 nan 0.000 0.457 195 V N 2.637 122.594 119.914 0.070 0.000 2.481 195 V HA 0.564 4.688 4.120 0.006 0.000 0.286 195 V C 0.483 176.600 176.094 0.037 0.000 1.042 195 V CA -0.476 61.848 62.300 0.041 0.000 0.928 195 V CB 1.129 32.989 31.823 0.062 0.000 0.986 195 V HN 0.837 nan 8.190 nan 0.000 0.462 196 T N 1.482 115.994 114.554 -0.069 0.000 2.856 196 T HA 0.119 4.473 4.350 0.006 0.000 0.306 196 T C 1.317 176.076 174.700 0.097 0.000 1.062 196 T CA 0.573 62.627 62.100 -0.077 0.000 1.083 196 T CB 1.043 69.677 68.868 -0.391 0.000 0.984 196 T HN 1.000 nan 8.240 nan 0.000 0.542 197 S N 0.957 116.751 115.700 0.157 0.000 2.400 197 S HA -0.168 4.306 4.470 0.006 0.000 0.232 197 S C 1.640 176.353 174.600 0.189 0.000 1.025 197 S CA 1.679 60.033 58.200 0.256 0.000 0.993 197 S CB -0.902 62.411 63.200 0.189 0.000 0.808 197 S HN 0.942 nan 8.310 nan 0.000 0.478 198 D N 0.432 120.932 120.400 0.166 0.000 2.371 198 D HA -0.059 4.584 4.640 0.006 0.000 0.221 198 D C 1.433 177.781 176.300 0.079 0.000 0.986 198 D CA 0.491 54.568 54.000 0.128 0.000 0.899 198 D CB -0.465 40.438 40.800 0.172 0.000 0.902 198 D HN 0.410 nan 8.370 nan 0.000 0.530 199 E N -0.033 120.205 120.200 0.062 0.000 2.371 199 E HA 0.123 4.477 4.350 0.006 0.000 0.194 199 E C 0.542 177.131 176.600 -0.019 0.000 1.012 199 E CA 0.204 56.617 56.400 0.021 0.000 0.860 199 E CB 0.856 30.563 29.700 0.012 0.000 0.811 199 E HN 0.462 nan 8.360 nan 0.000 0.502 200 I N 1.951 122.493 120.570 -0.048 0.000 2.464 200 I HA 0.107 4.280 4.170 0.006 0.000 0.277 200 I C 1.083 177.130 176.117 -0.117 0.000 1.040 200 I CA -0.419 60.785 61.300 -0.161 0.000 1.153 200 I CB 1.346 39.079 38.000 -0.445 0.000 1.274 200 I HN -0.310 nan 8.210 nan 0.000 0.469 201 K N 2.705 123.064 120.400 -0.069 0.000 2.057 201 K HA -0.063 4.261 4.320 0.006 0.000 0.207 201 K C 0.621 177.196 176.600 -0.041 0.000 1.049 201 K CA 1.217 57.485 56.287 -0.032 0.000 0.931 201 K CB -0.107 32.384 32.500 -0.014 0.000 0.714 201 K HN 0.439 nan 8.250 nan 0.000 0.440 202 N N -0.208 118.445 118.700 -0.079 0.000 2.581 202 N HA 0.127 4.871 4.740 0.006 0.000 0.279 202 N C -2.354 173.051 175.510 -0.175 0.000 1.124 202 N CA -1.782 51.228 53.050 -0.067 0.000 0.833 202 N CB 1.684 40.173 38.487 0.003 0.000 1.338 202 N HN -0.218 nan 8.380 nan 0.000 0.533 203 P HA -0.066 nan 4.420 nan 0.000 0.225 203 P C 0.189 177.198 177.300 -0.485 0.000 1.148 203 P CA 1.077 63.851 63.100 -0.543 0.000 0.779 203 P CB 0.055 31.351 31.700 -0.673 0.000 0.780 204 Y N -0.870 119.404 120.300 -0.044 0.000 2.583 204 Y HA 0.318 4.871 4.550 0.006 0.000 0.294 204 Y C 1.201 177.096 175.900 -0.010 0.000 1.170 204 Y CA -0.182 57.906 58.100 -0.021 0.000 1.265 204 Y CB 0.295 38.743 38.460 -0.021 0.000 1.119 204 Y HN -0.114 nan 8.280 nan 0.000 0.522 205 S N 1.334 117.066 115.700 0.053 0.000 2.407 205 S HA 0.494 4.967 4.470 0.006 0.000 0.166 205 S C -1.108 173.495 174.600 0.004 0.000 1.445 205 S CA -0.372 57.853 58.200 0.042 0.000 1.260 205 S CB -0.601 62.620 63.200 0.036 0.000 1.401 205 S HN 0.259 nan 8.310 nan 0.000 0.379 206 L N 1.481 122.711 121.223 0.012 0.000 2.408 206 L HA 0.624 4.968 4.340 0.006 0.000 0.268 206 L C -0.810 176.081 176.870 0.035 0.000 0.986 206 L CA -0.982 53.857 54.840 -0.001 0.000 0.820 206 L CB 1.952 43.986 42.059 -0.041 0.000 1.303 206 L HN 0.253 nan 8.230 nan 0.000 0.411 207 D N 3.577 123.993 120.400 0.027 0.000 2.264 207 D HA 0.463 5.107 4.640 0.006 0.000 0.250 207 D C -0.384 175.939 176.300 0.039 0.000 1.113 207 D CA 0.118 54.140 54.000 0.037 0.000 0.871 207 D CB 2.253 43.069 40.800 0.025 0.000 1.167 207 D HN 0.262 nan 8.370 nan 0.000 0.447 208 I N 1.665 122.263 120.570 0.048 0.000 2.378 208 I HA 0.183 4.357 4.170 0.006 0.000 0.291 208 I C 0.010 176.151 176.117 0.040 0.000 0.992 208 I CA -0.389 60.939 61.300 0.047 0.000 1.154 208 I CB 1.770 39.803 38.000 0.055 0.000 1.315 208 I HN 0.027 nan 8.210 nan 0.000 0.448 209 T N 6.895 121.475 114.554 0.043 0.000 2.812 209 T HA 0.491 4.845 4.350 0.006 0.000 0.282 209 T C -0.679 174.063 174.700 0.069 0.000 0.990 209 T CA -0.436 61.691 62.100 0.044 0.000 0.960 209 T CB 1.780 70.665 68.868 0.027 0.000 0.948 209 T HN 0.263 nan 8.240 nan 0.000 0.438 210 L N 3.371 124.657 121.223 0.105 0.000 2.307 210 L HA 0.698 5.042 4.340 0.006 0.000 0.284 210 L C -0.753 176.226 176.870 0.182 0.000 1.023 210 L CA -0.188 54.748 54.840 0.161 0.000 0.810 210 L CB 0.863 43.059 42.059 0.229 0.000 1.231 210 L HN 0.498 nan 8.230 nan 0.000 0.423 211 K N 6.017 126.518 120.400 0.168 0.000 2.443 211 K HA 0.577 4.901 4.320 0.006 0.000 0.252 211 K C -1.376 175.347 176.600 0.205 0.000 0.933 211 K CA -0.432 55.957 56.287 0.169 0.000 0.792 211 K CB 2.084 34.641 32.500 0.096 0.000 1.185 211 K HN 0.549 nan 8.250 nan 0.000 0.425 212 I N 3.203 123.939 120.570 0.276 0.000 2.330 212 I HA 0.247 4.421 4.170 0.006 0.000 0.289 212 I C -0.593 175.676 176.117 0.255 0.000 1.001 212 I CA -1.106 60.354 61.300 0.266 0.000 1.193 212 I CB 1.590 39.801 38.000 0.352 0.000 1.345 212 I HN 0.161 nan 8.210 nan 0.000 0.461 213 V N 7.012 127.027 119.914 0.168 0.000 2.370 213 V HA 0.430 4.554 4.120 0.006 0.000 0.283 213 V C 0.063 176.208 176.094 0.085 0.000 1.023 213 V CA -0.624 61.753 62.300 0.129 0.000 0.857 213 V CB 1.472 33.347 31.823 0.087 0.000 0.985 213 V HN 0.666 nan 8.190 nan 0.000 0.443 214 R N 3.442 123.984 120.500 0.070 0.000 2.360 214 R HA 0.402 4.746 4.340 0.006 0.000 0.318 214 R C 0.120 176.412 176.300 -0.013 0.000 0.950 214 R CA -0.390 55.693 56.100 -0.030 0.000 0.837 214 R CB 0.612 30.796 30.300 -0.193 0.000 1.165 214 R HN 0.846 nan 8.270 nan 0.000 0.458 215 E N 2.985 123.174 120.200 -0.019 0.000 2.238 215 E HA -0.286 4.067 4.350 0.006 0.000 0.219 215 E C 0.567 177.171 176.600 0.007 0.000 1.275 215 E CA 0.826 57.220 56.400 -0.010 0.000 0.714 215 E CB -1.042 28.645 29.700 -0.021 0.000 1.154 215 E HN 1.175 nan 8.360 nan 0.000 0.363 216 G N 0.315 109.125 108.800 0.017 0.000 2.225 216 G HA2 -0.407 3.557 3.960 0.006 0.000 0.254 216 G HA3 -0.407 3.557 3.960 0.006 0.000 0.254 216 G C 0.309 175.232 174.900 0.037 0.000 0.988 216 G CA 0.408 45.521 45.100 0.022 0.000 0.625 216 G HN 0.405 nan 8.290 nan 0.000 0.527 217 R N 0.771 121.303 120.500 0.053 0.000 2.297 217 R HA 0.503 4.846 4.340 0.006 0.000 0.308 217 R C 0.064 176.436 176.300 0.120 0.000 1.029 217 R CA -0.462 55.686 56.100 0.079 0.000 0.929 217 R CB 1.042 31.396 30.300 0.091 0.000 1.046 217 R HN 0.110 nan 8.270 nan 0.000 0.461 218 V N 7.592 127.567 119.914 0.101 0.000 2.359 218 V HA -0.044 4.080 4.120 0.006 0.000 0.248 218 V C 1.052 177.245 176.094 0.164 0.000 1.091 218 V CA 0.402 62.769 62.300 0.110 0.000 1.103 218 V CB -0.621 31.227 31.823 0.041 0.000 1.176 218 V HN 0.797 nan 8.190 nan 0.000 0.488 219 F N 5.127 125.122 119.950 0.074 0.000 2.367 219 F HA 0.206 4.736 4.527 0.006 0.000 0.298 219 F C 0.601 176.513 175.800 0.188 0.000 1.094 219 F CA 0.524 58.587 58.000 0.105 0.000 1.409 219 F CB 0.375 39.437 39.000 0.103 0.000 1.064 219 F HN 0.404 nan 8.300 nan 0.000 0.528 220 F N 0.722 120.656 119.950 -0.026 0.000 2.628 220 F HA 0.398 4.929 4.527 0.006 0.000 0.309 220 F C -1.268 174.522 175.800 -0.017 0.000 1.108 220 F CA -0.779 57.159 58.000 -0.103 0.000 0.971 220 F CB 1.214 40.146 39.000 -0.113 0.000 1.279 220 F HN -0.149 nan 8.300 nan 0.000 0.441 221 E N 3.504 123.128 120.200 -0.960 0.000 2.308 221 E HA 0.704 5.057 4.350 0.006 0.000 0.275 221 E C -1.445 174.592 176.600 -0.937 0.000 0.890 221 E CA -0.946 55.061 56.400 -0.655 0.000 0.754 221 E CB 2.243 31.773 29.700 -0.284 0.000 1.207 221 E HN 1.036 nan 8.360 nan 0.000 0.426 222 G N 1.267 109.803 108.800 -0.440 0.000 2.703 222 G HA2 0.523 4.487 3.960 0.006 0.000 0.294 222 G HA3 0.523 4.487 3.960 0.006 0.000 0.294 222 G C -1.340 173.552 174.900 -0.013 0.000 1.451 222 G CA -0.316 44.664 45.100 -0.200 0.000 0.869 222 G HN 0.554 nan 8.290 nan 0.000 0.516 223 S N -1.301 114.392 115.700 -0.011 0.000 2.595 223 S HA 0.873 5.347 4.470 0.006 0.000 0.281 223 S C -1.360 173.247 174.600 0.012 0.000 1.117 223 S CA -0.929 57.277 58.200 0.009 0.000 0.873 223 S CB 2.170 65.370 63.200 -0.000 0.000 1.108 223 S HN 1.787 nan 8.310 nan 0.000 0.477 224 V N 1.413 121.338 119.914 0.018 0.000 3.120 224 V HA 0.558 4.682 4.120 0.006 0.000 0.303 224 V C -1.506 174.631 176.094 0.072 0.000 1.238 224 V CA -0.791 61.527 62.300 0.030 0.000 1.008 224 V CB 2.174 33.979 31.823 -0.031 0.000 1.064 224 V HN 1.086 nan 8.190 nan 0.000 0.434 225 N N 1.834 120.598 118.700 0.107 0.000 2.487 225 N HA 0.231 4.974 4.740 0.006 0.000 0.292 225 N C 0.999 176.642 175.510 0.221 0.000 1.108 225 N CA 0.423 53.550 53.050 0.128 0.000 0.956 225 N CB 2.194 40.738 38.487 0.095 0.000 1.176 225 N HN 0.902 nan 8.380 nan 0.000 0.484 226 T N -0.360 114.319 114.554 0.208 0.000 3.098 226 T HA -0.136 4.217 4.350 0.006 0.000 0.266 226 T C 1.174 176.006 174.700 0.220 0.000 1.145 226 T CA 0.776 63.028 62.100 0.253 0.000 1.092 226 T CB -0.462 68.494 68.868 0.147 0.000 0.908 226 T HN 0.666 nan 8.240 nan 0.000 0.526 227 N N 1.448 120.252 118.700 0.175 0.000 2.573 227 N HA -0.065 4.679 4.740 0.006 0.000 0.187 227 N C 1.347 176.919 175.510 0.103 0.000 1.107 227 N CA 0.433 53.560 53.050 0.129 0.000 0.918 227 N CB -0.238 38.306 38.487 0.095 0.000 0.966 227 N HN 0.276 nan 8.380 nan 0.000 0.448 228 K N -0.267 120.233 120.400 0.167 0.000 2.404 228 K HA 0.123 4.447 4.320 0.006 0.000 0.194 228 K C 0.384 177.035 176.600 0.085 0.000 1.023 228 K CA -0.171 56.234 56.287 0.196 0.000 1.094 228 K CB 0.095 32.788 32.500 0.323 0.000 0.841 228 K HN 0.377 nan 8.250 nan 0.000 0.523 229 M N 1.649 121.143 119.600 -0.176 0.000 2.227 229 M HA -0.001 4.483 4.480 0.006 0.000 0.349 229 M C 1.271 177.426 176.300 -0.242 0.000 1.443 229 M CA 0.319 55.299 55.300 -0.533 0.000 1.110 229 M CB 0.618 32.926 32.600 -0.487 0.000 1.773 229 M HN -0.030 nan 8.290 nan 0.000 0.463 230 R N 2.865 123.250 120.500 -0.193 0.000 2.123 230 R HA 0.122 4.465 4.340 0.006 0.000 0.209 230 R C 0.267 176.464 176.300 -0.171 0.000 1.078 230 R CA 0.322 56.336 56.100 -0.143 0.000 1.028 230 R CB 0.454 30.702 30.300 -0.087 0.000 0.939 230 R HN 0.545 nan 8.270 nan 0.000 0.463 231 R N 2.682 123.091 120.500 -0.151 0.000 2.220 231 R HA 0.046 4.390 4.340 0.006 0.000 0.340 231 R C -0.676 175.579 176.300 -0.075 0.000 1.076 231 R CA -0.182 55.848 56.100 -0.116 0.000 0.920 231 R CB 0.435 30.683 30.300 -0.086 0.000 1.062 231 R HN 0.118 nan 8.270 nan 0.000 0.469 232 K N 3.727 124.082 120.400 -0.075 0.000 2.276 232 K HA 0.031 4.355 4.320 0.006 0.000 0.259 232 K C 0.517 177.183 176.600 0.109 0.000 1.001 232 K CA -0.217 56.072 56.287 0.003 0.000 0.927 232 K CB 0.640 33.083 32.500 -0.096 0.000 0.969 232 K HN 0.488 nan 8.250 nan 0.000 0.490 233 I N 0.969 121.684 120.570 0.241 0.000 2.226 233 I HA -0.268 3.906 4.170 0.006 0.000 0.245 233 I C 2.704 178.875 176.117 0.089 0.000 1.100 233 I CA 1.533 62.919 61.300 0.143 0.000 1.374 233 I CB -0.413 37.666 38.000 0.131 0.000 1.057 233 I HN 0.888 nan 8.210 nan 0.000 0.413 234 E N 1.329 121.593 120.200 0.107 0.000 2.086 234 E HA -0.343 4.011 4.350 0.006 0.000 0.200 234 E C 2.110 178.742 176.600 0.053 0.000 1.012 234 E CA 1.989 58.427 56.400 0.062 0.000 0.812 234 E CB -0.105 29.634 29.700 0.065 0.000 0.743 234 E HN 0.535 nan 8.360 nan 0.000 0.453 235 E N -0.216 120.026 120.200 0.070 0.000 2.106 235 E HA -0.212 4.141 4.350 0.006 0.000 0.192 235 E C 2.217 178.911 176.600 0.157 0.000 0.984 235 E CA 1.016 57.486 56.400 0.116 0.000 0.806 235 E CB 0.059 29.811 29.700 0.086 0.000 0.750 235 E HN 0.398 nan 8.360 nan 0.000 0.458 236 Q N 0.217 120.065 119.800 0.080 0.000 2.084 236 Q HA -0.169 4.175 4.340 0.006 0.000 0.202 236 Q C 2.349 178.372 176.000 0.038 0.000 0.978 236 Q CA 1.544 57.381 55.803 0.056 0.000 0.844 236 Q CB -0.121 28.630 28.738 0.023 0.000 0.898 236 Q HN 0.406 nan 8.270 nan 0.000 0.426 237 I N 0.763 121.337 120.570 0.007 0.000 2.179 237 I HA -0.325 3.848 4.170 0.006 0.000 0.242 237 I C 2.755 178.840 176.117 -0.052 0.000 1.088 237 I CA 1.273 62.545 61.300 -0.046 0.000 1.357 237 I CB -0.435 37.535 38.000 -0.051 0.000 1.051 237 I HN 0.328 nan 8.210 nan 0.000 0.409 238 Q N 0.736 120.525 119.800 -0.017 0.000 2.062 238 Q HA -0.274 4.070 4.340 0.006 0.000 0.209 238 Q C 2.265 178.176 176.000 -0.148 0.000 0.996 238 Q CA 2.262 58.014 55.803 -0.084 0.000 0.859 238 Q CB -0.256 28.436 28.738 -0.077 0.000 0.920 238 Q HN 0.513 nan 8.270 nan 0.000 0.415 239 Y N -0.090 120.160 120.300 -0.083 0.000 2.373 239 Y HA -0.145 4.408 4.550 0.006 0.000 0.293 239 Y C 1.995 177.810 175.900 -0.141 0.000 1.129 239 Y CA 0.777 58.826 58.100 -0.085 0.000 1.226 239 Y CB -0.091 38.339 38.460 -0.051 0.000 1.000 239 Y HN 0.256 nan 8.280 nan 0.000 0.549 240 L N 1.026 122.210 121.223 -0.064 0.000 2.017 240 L HA -0.165 4.178 4.340 0.006 0.000 0.208 240 L C 2.019 178.680 176.870 -0.347 0.000 1.073 240 L CA 1.907 56.574 54.840 -0.288 0.000 0.745 240 L CB -0.806 41.051 42.059 -0.336 0.000 0.894 240 L HN 0.365 nan 8.230 nan 0.000 0.432 241 I N -2.583 117.842 120.570 -0.242 0.000 3.578 241 I HA 0.061 4.235 4.170 0.006 0.000 0.295 241 I C 1.314 177.330 176.117 -0.168 0.000 1.280 241 I CA -0.128 61.044 61.300 -0.212 0.000 1.347 241 I CB -0.537 37.365 38.000 -0.164 0.000 1.051 241 I HN 0.096 nan 8.210 nan 0.000 0.460 242 R N 3.039 123.438 120.500 -0.168 0.000 2.446 242 R HA -0.077 4.266 4.340 0.006 0.000 0.314 242 R C -0.217 176.018 176.300 -0.108 0.000 1.003 242 R CA 0.662 56.673 56.100 -0.149 0.000 1.018 242 R CB -0.135 30.052 30.300 -0.190 0.000 0.945 242 R HN 0.386 nan 8.270 nan 0.000 0.419 243 D N 1.513 121.861 120.400 -0.087 0.000 2.983 243 D HA -0.252 4.391 4.640 0.006 0.000 0.225 243 D C -0.977 175.291 176.300 -0.053 0.000 1.174 243 D CA 1.444 55.409 54.000 -0.058 0.000 0.831 243 D CB -0.856 39.919 40.800 -0.041 0.000 1.104 243 D HN 0.623 nan 8.370 nan 0.000 0.421 244 N N 0.220 118.871 118.700 -0.082 0.000 2.640 244 N HA 0.230 4.974 4.740 0.006 0.000 0.262 244 N C -2.827 172.621 175.510 -0.102 0.000 1.174 244 N CA -1.346 51.650 53.050 -0.089 0.000 0.791 244 N CB 1.452 39.845 38.487 -0.156 0.000 1.279 244 N HN -0.219 nan 8.380 nan 0.000 0.535 245 P HA 0.237 nan 4.420 nan 0.000 0.271 245 P C -0.417 176.866 177.300 -0.027 0.000 1.216 245 P CA -0.188 62.887 63.100 -0.042 0.000 0.771 245 P CB 0.819 32.510 31.700 -0.015 0.000 0.864 246 I N 0.842 121.386 120.570 -0.043 0.000 2.569 246 I HA 0.631 4.804 4.170 0.006 0.000 0.296 246 I C -2.636 173.485 176.117 0.007 0.000 1.028 246 I CA -3.336 57.959 61.300 -0.009 0.000 1.082 246 I CB 2.196 40.148 38.000 -0.079 0.000 1.264 246 I HN 0.078 nan 8.210 nan 0.000 0.429 247 P HA 0.157 nan 4.420 nan 0.000 0.276 247 P C -0.994 176.310 177.300 0.006 0.000 1.252 247 P CA -0.188 62.928 63.100 0.026 0.000 0.802 247 P CB 0.520 32.248 31.700 0.046 0.000 1.035 248 D N 0.230 120.628 120.400 -0.003 0.000 2.488 248 D HA 0.230 4.873 4.640 0.006 0.000 0.238 248 D C 1.570 177.860 176.300 -0.015 0.000 1.138 248 D CA 1.558 55.549 54.000 -0.014 0.000 0.873 248 D CB -0.081 40.712 40.800 -0.012 0.000 1.183 248 D HN 0.732 nan 8.370 nan 0.000 0.458 249 G N 1.980 110.761 108.800 -0.032 0.000 2.175 249 G HA2 -0.277 3.686 3.960 0.006 0.000 0.244 249 G HA3 -0.277 3.686 3.960 0.006 0.000 0.244 249 G C 0.606 175.470 174.900 -0.061 0.000 0.982 249 G CA 0.236 45.309 45.100 -0.044 0.000 0.641 249 G HN 0.588 nan 8.290 nan 0.000 0.527 250 T N 1.139 115.669 114.554 -0.040 0.000 2.934 250 T HA 0.402 4.756 4.350 0.006 0.000 0.306 250 T C 0.790 175.437 174.700 -0.089 0.000 1.042 250 T CA 0.591 62.676 62.100 -0.025 0.000 1.145 250 T CB 0.880 69.759 68.868 0.019 0.000 0.982 250 T HN 0.335 nan 8.240 nan 0.000 0.544 251 I N 3.517 124.014 120.570 -0.122 0.000 2.377 251 I HA 0.395 4.569 4.170 0.006 0.000 0.293 251 I C -0.488 175.563 176.117 -0.110 0.000 0.987 251 I CA -0.888 60.300 61.300 -0.188 0.000 1.185 251 I CB 1.572 39.348 38.000 -0.374 0.000 1.341 251 I HN 0.346 nan 8.210 nan 0.000 0.455 252 L N 6.475 127.633 121.223 -0.107 0.000 2.305 252 L HA 0.481 4.825 4.340 0.006 0.000 0.284 252 L C -0.161 176.661 176.870 -0.081 0.000 1.013 252 L CA 0.192 54.986 54.840 -0.076 0.000 0.819 252 L CB 1.720 43.733 42.059 -0.076 0.000 1.227 252 L HN 0.534 nan 8.230 nan 0.000 0.417 253 T N 1.806 116.310 114.554 -0.082 0.000 2.837 253 T HA 0.362 4.716 4.350 0.006 0.000 0.285 253 T C 0.914 175.615 174.700 0.002 0.000 0.984 253 T CA 0.195 62.274 62.100 -0.035 0.000 1.049 253 T CB 0.684 69.536 68.868 -0.027 0.000 0.947 253 T HN 0.808 nan 8.240 nan 0.000 0.472 254 T N 1.263 115.856 114.554 0.065 0.000 3.206 254 T HA 0.541 4.894 4.350 0.006 0.000 0.253 254 T C 0.980 175.790 174.700 0.183 0.000 1.042 254 T CA 0.162 62.319 62.100 0.096 0.000 0.931 254 T CB -0.740 68.185 68.868 0.094 0.000 1.029 254 T HN 1.302 nan 8.240 nan 0.000 0.564 255 G N 0.082 109.009 108.800 0.211 0.000 2.707 255 G HA2 0.123 4.087 3.960 0.006 0.000 0.686 255 G HA3 0.123 4.087 3.960 0.006 0.000 0.686 255 G C -0.573 174.524 174.900 0.329 0.000 1.315 255 G CA -0.458 44.819 45.100 0.295 0.000 0.832 255 G HN 0.694 nan 8.290 nan 0.000 0.573 256 T N -1.074 113.595 114.554 0.192 0.000 2.906 256 T HA 0.797 5.151 4.350 0.006 0.000 0.295 256 T C 0.845 175.328 174.700 -0.362 0.000 1.061 256 T CA 0.662 62.707 62.100 -0.091 0.000 1.000 256 T CB 1.577 70.417 68.868 -0.047 0.000 1.103 256 T HN 2.103 nan 8.240 nan 0.000 0.486 257 A N 3.259 125.655 122.820 -0.707 0.000 2.469 257 A HA 0.499 4.823 4.320 0.006 0.000 0.245 257 A C 0.267 177.719 177.584 -0.220 0.000 1.221 257 A CA -0.144 51.584 52.037 -0.516 0.000 0.946 257 A CB 0.006 18.539 19.000 -0.779 0.000 1.049 257 A HN 0.705 nan 8.150 nan 0.000 0.529 258 I N 1.600 122.075 120.570 -0.158 0.000 2.306 258 I HA 0.328 4.501 4.170 0.006 0.000 0.288 258 I C -1.077 175.014 176.117 -0.044 0.000 1.036 258 I CA -0.487 60.800 61.300 -0.023 0.000 1.221 258 I CB 1.740 39.772 38.000 0.052 0.000 1.385 258 I HN -0.130 nan 8.210 nan 0.000 0.472 259 V N 7.864 127.759 119.914 -0.031 0.000 2.340 259 V HA 0.319 4.443 4.120 0.006 0.000 0.277 259 V C -2.046 173.969 176.094 -0.132 0.000 1.017 259 V CA -1.507 60.737 62.300 -0.094 0.000 0.820 259 V CB 1.021 32.811 31.823 -0.055 0.000 1.028 259 V HN 0.570 nan 8.190 nan 0.000 0.436 260 P HA 0.226 nan 4.420 nan 0.000 0.270 260 P C 0.644 177.894 177.300 -0.083 0.000 1.227 260 P CA 0.260 63.006 63.100 -0.589 0.000 0.788 260 P CB 0.560 31.689 31.700 -0.952 0.000 0.926 261 G N 0.247 109.041 108.800 -0.009 0.000 2.653 261 G HA2 0.041 4.004 3.960 0.006 0.000 0.265 261 G HA3 0.041 4.004 3.960 0.006 0.000 0.265 261 G C 0.776 175.726 174.900 0.084 0.000 1.237 261 G CA -0.469 44.661 45.100 0.050 0.000 0.946 261 G HN 0.467 nan 8.290 nan 0.000 0.522 262 R N -0.623 119.775 120.500 -0.170 0.000 2.237 262 R HA -0.076 4.268 4.340 0.006 0.000 0.219 262 R C 1.474 177.471 176.300 -0.505 0.000 1.080 262 R CA 1.566 57.227 56.100 -0.731 0.000 0.995 262 R CB 0.055 29.856 30.300 -0.832 0.000 0.875 262 R HN 0.669 nan 8.270 nan 0.000 0.462 263 D N -0.894 119.401 120.400 -0.175 0.000 2.339 263 D HA -0.060 4.584 4.640 0.006 0.000 0.217 263 D C 0.353 176.741 176.300 0.146 0.000 1.050 263 D CA 0.262 54.241 54.000 -0.034 0.000 0.856 263 D CB 0.222 41.013 40.800 -0.015 0.000 0.922 263 D HN -0.051 nan 8.370 nan 0.000 0.518 264 K N 1.114 121.607 120.400 0.156 0.000 2.500 264 K HA 0.257 4.581 4.320 0.006 0.000 0.206 264 K C 0.831 177.667 176.600 0.393 0.000 1.034 264 K CA -0.249 56.184 56.287 0.244 0.000 1.179 264 K CB 0.505 32.975 32.500 -0.050 0.000 0.884 264 K HN 0.155 nan 8.250 nan 0.000 0.493 265 G N 1.456 110.511 108.800 0.424 0.000 2.353 265 G HA2 0.090 4.054 3.960 0.006 0.000 0.239 265 G HA3 0.090 4.054 3.960 0.006 0.000 0.239 265 G C 0.000 175.039 174.900 0.232 0.000 1.295 265 G CA -0.410 44.923 45.100 0.389 0.000 0.884 265 G HN 0.079 nan 8.290 nan 0.000 0.537 266 L N 1.547 122.855 121.223 0.142 0.000 2.483 266 L HA 0.257 4.601 4.340 0.006 0.000 0.276 266 L C 1.037 177.929 176.870 0.037 0.000 1.213 266 L CA 0.454 55.341 54.840 0.078 0.000 0.843 266 L CB 0.607 42.696 42.059 0.050 0.000 1.107 266 L HN 0.780 nan 8.230 nan 0.000 0.487 267 K N 0.375 120.770 120.400 -0.009 0.000 2.433 267 K HA 0.479 4.802 4.320 0.006 0.000 0.252 267 K C -0.992 175.593 176.600 -0.026 0.000 1.015 267 K CA -1.117 55.155 56.287 -0.025 0.000 0.860 267 K CB 0.932 33.400 32.500 -0.054 0.000 1.359 267 K HN 0.261 nan 8.250 nan 0.000 0.452 268 D N 1.337 121.724 120.400 -0.022 0.000 2.583 268 D HA -0.079 4.564 4.640 0.006 0.000 0.232 268 D C -0.223 176.063 176.300 -0.022 0.000 1.128 268 D CA 1.437 55.427 54.000 -0.017 0.000 0.859 268 D CB 0.331 41.121 40.800 -0.016 0.000 1.169 268 D HN 0.663 nan 8.370 nan 0.000 0.481 269 E N 0.327 120.520 120.200 -0.012 0.000 4.028 269 E HA -0.198 4.155 4.350 0.006 0.000 0.343 269 E C -0.414 176.181 176.600 -0.009 0.000 0.700 269 E CA 0.786 57.181 56.400 -0.009 0.000 1.288 269 E CB -1.521 28.170 29.700 -0.014 0.000 1.677 269 E HN 0.610 nan 8.360 nan 0.000 0.424 270 D N 0.577 120.970 120.400 -0.013 0.000 2.419 270 D HA 0.097 4.741 4.640 0.006 0.000 0.236 270 D C 0.707 177.022 176.300 0.026 0.000 1.165 270 D CA 0.359 54.359 54.000 0.001 0.000 0.882 270 D CB 0.442 41.246 40.800 0.007 0.000 1.201 270 D HN -0.001 nan 8.370 nan 0.000 0.443 271 I N 1.882 122.480 120.570 0.046 0.000 2.389 271 I HA 0.185 4.359 4.170 0.006 0.000 0.288 271 I C -0.138 176.024 176.117 0.076 0.000 0.999 271 I CA -0.757 60.577 61.300 0.056 0.000 1.129 271 I CB 1.201 39.238 38.000 0.062 0.000 1.288 271 I HN -0.039 nan 8.210 nan 0.000 0.444 272 V N 6.792 126.746 119.914 0.066 0.000 2.370 272 V HA 0.357 4.481 4.120 0.006 0.000 0.279 272 V C 0.145 176.286 176.094 0.079 0.000 1.029 272 V CA -0.593 61.754 62.300 0.079 0.000 0.870 272 V CB 1.378 33.238 31.823 0.061 0.000 0.984 272 V HN 0.670 nan 8.190 nan 0.000 0.451 273 E N 5.556 125.814 120.200 0.097 0.000 2.199 273 E HA 0.647 5.000 4.350 0.006 0.000 0.265 273 E C -1.275 175.382 176.600 0.095 0.000 0.882 273 E CA -0.539 55.920 56.400 0.098 0.000 0.759 273 E CB 2.679 32.437 29.700 0.097 0.000 1.148 273 E HN 0.544 nan 8.360 nan 0.000 0.412 274 I N 2.142 122.766 120.570 0.090 0.000 2.447 274 I HA 0.264 4.437 4.170 0.006 0.000 0.287 274 I C -0.528 175.630 176.117 0.069 0.000 1.023 274 I CA -0.524 60.824 61.300 0.080 0.000 1.083 274 I CB 2.161 40.207 38.000 0.077 0.000 1.245 274 I HN 0.358 nan 8.210 nan 0.000 0.434 275 T N 6.859 121.448 114.554 0.058 0.000 2.797 275 T HA 0.676 5.030 4.350 0.006 0.000 0.279 275 T C -0.233 174.491 174.700 0.041 0.000 0.991 275 T CA -0.375 61.751 62.100 0.044 0.000 0.979 275 T CB 1.359 70.249 68.868 0.036 0.000 0.943 275 T HN 0.273 nan 8.240 nan 0.000 0.444 276 I N 1.795 122.386 120.570 0.035 0.000 2.533 276 I HA 0.277 4.451 4.170 0.006 0.000 0.290 276 I C 0.271 176.396 176.117 0.015 0.000 1.056 276 I CA -0.976 60.342 61.300 0.030 0.000 1.057 276 I CB 2.205 40.228 38.000 0.038 0.000 1.240 276 I HN 0.545 nan 8.210 nan 0.000 0.423 277 S N 5.655 121.359 115.700 0.006 0.000 2.563 277 S HA -0.013 4.460 4.470 0.006 0.000 0.294 277 S C 0.836 175.426 174.600 -0.016 0.000 1.279 277 S CA 0.131 58.328 58.200 -0.005 0.000 1.069 277 S CB -0.028 63.166 63.200 -0.010 0.000 0.828 277 S HN 0.853 nan 8.310 nan 0.000 0.497 278 N N -0.075 118.620 118.700 -0.008 0.000 2.936 278 N HA -0.183 4.560 4.740 0.006 0.000 0.236 278 N C 0.430 175.943 175.510 0.006 0.000 0.930 278 N CA 1.746 54.791 53.050 -0.009 0.000 0.966 278 N CB -1.224 37.242 38.487 -0.035 0.000 1.090 278 N HN 0.619 nan 8.380 nan 0.000 0.592 279 I N -0.948 119.631 120.570 0.014 0.000 3.132 279 I HA 0.366 4.540 4.170 0.006 0.000 0.255 279 I C 1.530 177.667 176.117 0.034 0.000 1.118 279 I CA 0.911 62.232 61.300 0.035 0.000 1.463 279 I CB 0.290 38.318 38.000 0.046 0.000 1.356 279 I HN 0.291 nan 8.210 nan 0.000 0.463 280 G N 0.274 109.085 108.800 0.018 0.000 2.347 280 G HA2 0.060 4.024 3.960 0.006 0.000 0.224 280 G HA3 0.060 4.024 3.960 0.006 0.000 0.224 280 G C -1.066 173.831 174.900 -0.006 0.000 1.318 280 G CA -0.493 44.604 45.100 -0.005 0.000 1.016 280 G HN -0.037 nan 8.290 nan 0.000 0.469 281 T N 0.895 115.431 114.554 -0.030 0.000 2.840 281 T HA 0.552 4.906 4.350 0.006 0.000 0.287 281 T C -0.840 173.879 174.700 0.032 0.000 0.991 281 T CA -0.252 61.861 62.100 0.021 0.000 0.964 281 T CB 1.616 70.514 68.868 0.052 0.000 0.954 281 T HN 0.870 nan 8.240 nan 0.000 0.438 282 L N 5.278 126.552 121.223 0.085 0.000 2.276 282 L HA 0.662 5.005 4.340 0.006 0.000 0.286 282 L C -1.120 175.879 176.870 0.214 0.000 1.061 282 L CA -0.186 54.762 54.840 0.180 0.000 0.807 282 L CB 0.162 42.286 42.059 0.107 0.000 1.177 282 L HN 0.615 nan 8.230 nan 0.000 0.429 283 I N 4.618 125.344 120.570 0.261 0.000 2.418 283 I HA 0.447 4.620 4.170 0.006 0.000 0.287 283 I C -0.550 175.465 176.117 -0.168 0.000 1.008 283 I CA -0.373 60.950 61.300 0.039 0.000 1.104 283 I CB 1.987 40.060 38.000 0.122 0.000 1.264 283 I HN 0.691 nan 8.210 nan 0.000 0.438 284 T N 3.916 118.425 114.554 -0.074 0.000 2.937 284 T HA 0.542 4.896 4.350 0.006 0.000 0.297 284 T C -2.820 171.858 174.700 -0.036 0.000 0.991 284 T CA -2.125 59.911 62.100 -0.106 0.000 0.990 284 T CB 2.058 70.881 68.868 -0.075 0.000 0.991 284 T HN 0.155 nan 8.240 nan 0.000 0.440 285 P HA 0.349 nan 4.420 nan 0.000 0.272 285 P C -0.656 176.643 177.300 -0.002 0.000 1.240 285 P CA -0.457 62.644 63.100 0.000 0.000 0.791 285 P CB 0.712 32.417 31.700 0.009 0.000 0.978 286 V N 1.359 121.278 119.914 0.008 0.000 2.555 286 V HA 0.417 4.540 4.120 0.006 0.000 0.302 286 V C 0.210 176.310 176.094 0.010 0.000 1.038 286 V CA -0.505 61.803 62.300 0.013 0.000 0.887 286 V CB 1.445 33.279 31.823 0.018 0.000 0.991 286 V HN 0.491 nan 8.190 nan 0.000 0.434 287 K N 3.606 124.016 120.400 0.016 0.000 2.358 287 K HA 0.515 4.839 4.320 0.006 0.000 0.260 287 K C -0.677 175.933 176.600 0.017 0.000 0.956 287 K CA -0.680 55.615 56.287 0.014 0.000 0.834 287 K CB 1.291 33.800 32.500 0.015 0.000 1.102 287 K HN 0.547 nan 8.250 nan 0.000 0.431 288 K N 3.564 123.967 120.400 0.005 0.000 2.312 288 K HA 0.245 4.568 4.320 0.006 0.000 0.287 288 K C -0.476 176.120 176.600 -0.006 0.000 1.062 288 K CA -0.272 56.013 56.287 -0.003 0.000 0.934 288 K CB 0.589 33.083 32.500 -0.010 0.000 1.027 288 K HN 0.468 nan 8.250 nan 0.000 0.478 289 R N 3.236 123.728 120.500 -0.014 0.000 2.543 289 R HA 0.117 4.461 4.340 0.006 0.000 0.277 289 R C 0.142 176.429 176.300 -0.023 0.000 1.074 289 R CA -0.219 55.871 56.100 -0.016 0.000 1.076 289 R CB 0.466 30.750 30.300 -0.026 0.000 0.993 289 R HN 0.697 nan 8.270 nan 0.000 0.459 290 R N 2.115 122.605 120.500 -0.016 0.000 2.404 290 R HA 0.176 4.520 4.340 0.006 0.000 0.291 290 R C -0.073 176.214 176.300 -0.021 0.000 1.025 290 R CA -0.433 55.656 56.100 -0.017 0.000 0.991 290 R CB 0.893 31.186 30.300 -0.011 0.000 1.053 290 R HN 0.439 nan 8.270 nan 0.000 0.479 291 K N 0.000 120.386 120.400 -0.023 0.000 2.780 291 K HA 0.000 4.324 4.320 0.006 0.000 0.191 291 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 291 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543