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 3cjt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXX DATA SEQUENCE TGHAETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.468 55.300 0.279 0.000 0.988 1 M CB 0.000 32.780 32.600 0.300 0.000 1.302 2 W N 1.466 122.932 121.300 0.277 0.000 2.706 2 W HA 0.768 5.428 4.660 0.000 0.000 0.346 2 W C -1.022 175.721 176.519 0.372 0.000 1.071 2 W CA -0.475 57.045 57.345 0.292 0.000 1.206 2 W CB 1.735 31.312 29.460 0.195 0.000 1.413 2 W HN 0.399 nan 8.180 nan 0.000 0.542 3 V N 3.444 123.601 119.914 0.405 0.000 2.588 3 V HA 0.430 4.550 4.120 0.000 0.000 0.304 3 V C -1.834 174.187 176.094 -0.121 0.000 1.042 3 V CA -1.041 61.211 62.300 -0.080 0.000 0.877 3 V CB 1.423 32.815 31.823 -0.718 0.000 0.996 3 V HN 0.382 nan 8.190 nan 0.000 0.425 4 Y N 6.987 126.974 120.300 -0.522 0.000 2.353 4 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 4 Y C 0.343 175.847 175.900 -0.660 0.000 0.972 4 Y CA -0.677 56.844 58.100 -0.965 0.000 1.157 4 Y CB 0.861 38.591 38.460 -1.217 0.000 1.157 4 Y HN 0.589 nan 8.280 nan 0.000 0.495 5 R N 6.776 126.692 120.500 -0.973 0.000 2.294 5 R HA 0.615 4.955 4.340 0.000 0.000 0.319 5 R C -1.484 174.397 176.300 -0.698 0.000 0.984 5 R CA -0.686 54.947 56.100 -0.778 0.000 0.861 5 R CB 1.218 31.061 30.300 -0.761 0.000 1.104 5 R HN 0.645 nan 8.270 nan 0.000 0.451 6 L N 2.541 123.506 121.223 -0.429 0.000 2.385 6 L HA 0.414 4.754 4.340 0.000 0.000 0.273 6 L C -0.097 176.684 176.870 -0.149 0.000 0.990 6 L CA -0.858 53.794 54.840 -0.314 0.000 0.821 6 L CB 2.196 44.095 42.059 -0.267 0.000 1.279 6 L HN 0.353 nan 8.230 nan 0.000 0.412 7 K N 2.346 122.672 120.400 -0.124 0.000 2.416 7 K HA 0.520 4.840 4.320 0.000 0.000 0.283 7 K C 0.216 176.783 176.600 -0.054 0.000 1.037 7 K CA 0.356 56.600 56.287 -0.072 0.000 0.995 7 K CB 0.806 33.267 32.500 -0.064 0.000 0.938 7 K HN 0.866 nan 8.250 nan 0.000 0.475 8 G N 1.358 110.133 108.800 -0.041 0.000 2.406 8 G HA2 -0.160 3.800 3.960 0.000 0.000 0.680 8 G HA3 -0.160 3.800 3.960 0.000 0.000 0.680 8 G C -0.346 174.537 174.900 -0.027 0.000 1.338 8 G CA -0.729 44.351 45.100 -0.032 0.000 0.941 8 G HN 0.571 nan 8.290 nan 0.000 0.633 9 T N -0.714 113.828 114.554 -0.020 0.000 2.828 9 T HA 0.551 4.902 4.350 0.000 0.000 0.290 9 T C 2.020 176.720 174.700 0.000 0.000 1.019 9 T CA 0.046 62.139 62.100 -0.012 0.000 1.031 9 T CB 1.116 69.979 68.868 -0.008 0.000 1.001 9 T HN 0.797 nan 8.240 nan 0.000 0.531 10 L N -0.032 121.201 121.223 0.016 0.000 2.079 10 L HA -0.081 4.259 4.340 0.000 0.000 0.210 10 L C 2.981 179.866 176.870 0.024 0.000 1.081 10 L CA 1.725 56.584 54.840 0.032 0.000 0.752 10 L CB -0.657 41.436 42.059 0.058 0.000 0.896 10 L HN 0.802 nan 8.230 nan 0.000 0.433 11 E N 0.359 120.570 120.200 0.018 0.000 2.051 11 E HA -0.206 4.144 4.350 0.000 0.000 0.192 11 E C 2.168 178.772 176.600 0.007 0.000 0.991 11 E CA 1.484 57.892 56.400 0.013 0.000 0.799 11 E CB -0.105 29.601 29.700 0.010 0.000 0.748 11 E HN 0.382 nan 8.360 nan 0.000 0.449 12 A N 0.174 122.995 122.820 0.001 0.000 1.898 12 A HA -0.072 4.249 4.320 0.000 0.000 0.216 12 A C 2.028 179.608 177.584 -0.006 0.000 1.181 12 A CA 1.175 53.211 52.037 -0.003 0.000 0.620 12 A CB -0.500 18.495 19.000 -0.008 0.000 0.819 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 L N -0.019 121.197 121.223 -0.012 0.000 2.627 13 L HA -0.001 4.340 4.340 0.000 0.000 0.232 13 L C 1.617 178.472 176.870 -0.025 0.000 1.150 13 L CA 0.316 55.139 54.840 -0.028 0.000 0.917 13 L CB -0.295 41.736 42.059 -0.046 0.000 1.104 13 L HN 0.415 nan 8.230 nan 0.000 0.445 14 D N 1.543 121.941 120.400 -0.003 0.000 2.157 14 D HA -0.212 4.428 4.640 0.000 0.000 0.191 14 D C -0.566 175.738 176.300 0.007 0.000 1.004 14 D CA 1.842 55.848 54.000 0.010 0.000 0.854 14 D CB -0.449 40.360 40.800 0.015 0.000 0.936 14 D HN 0.184 nan 8.370 nan 0.000 0.446 15 P HA 0.009 nan 4.420 nan 0.000 0.223 15 P C 1.569 178.868 177.300 -0.002 0.000 1.151 15 P CA 1.002 64.109 63.100 0.013 0.000 0.787 15 P CB -0.275 31.439 31.700 0.023 0.000 0.788 16 I N -5.324 115.203 120.570 -0.073 0.000 3.603 16 I HA 0.054 4.224 4.170 0.000 0.000 0.297 16 I C 1.693 177.664 176.117 -0.244 0.000 1.269 16 I CA 0.484 61.643 61.300 -0.234 0.000 1.361 16 I CB -0.690 36.990 38.000 -0.533 0.000 1.063 16 I HN -0.227 nan 8.210 nan 0.000 0.448 17 L N 1.247 122.419 121.223 -0.085 0.000 2.046 17 L HA -0.022 4.318 4.340 0.000 0.000 0.208 17 L C -0.065 176.899 176.870 0.157 0.000 1.077 17 L CA 1.419 56.268 54.840 0.015 0.000 0.747 17 L CB -2.259 39.859 42.059 0.098 0.000 0.896 17 L HN 0.252 nan 8.230 nan 0.000 0.432 18 P HA -0.124 nan 4.420 nan 0.000 0.218 18 P C 1.593 179.012 177.300 0.197 0.000 1.148 18 P CA 1.618 64.841 63.100 0.205 0.000 0.822 18 P CB -0.186 31.586 31.700 0.119 0.000 0.784 19 G N -0.412 108.474 108.800 0.145 0.000 2.422 19 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 19 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 19 G C 1.441 176.489 174.900 0.245 0.000 1.140 19 G CA 0.376 45.612 45.100 0.226 0.000 0.775 19 G HN 0.234 nan 8.290 nan 0.000 0.545 20 L N -0.930 120.348 121.223 0.091 0.000 2.109 20 L HA 0.098 4.439 4.340 0.000 0.000 0.207 20 L C 2.592 179.432 176.870 -0.051 0.000 1.086 20 L CA 0.676 55.567 54.840 0.086 0.000 0.760 20 L CB -0.354 41.643 42.059 -0.103 0.000 0.910 20 L HN 0.153 nan 8.230 nan 0.000 0.437 21 F N 0.203 120.182 119.950 0.049 0.000 2.259 21 F HA -0.169 4.358 4.527 0.000 0.000 0.298 21 F C 2.056 177.878 175.800 0.037 0.000 1.088 21 F CA 0.920 58.916 58.000 -0.007 0.000 1.358 21 F CB -0.225 38.767 39.000 -0.013 0.000 1.040 21 F HN 0.081 nan 8.300 nan 0.000 0.505 22 D N -0.573 119.972 120.400 0.241 0.000 2.312 22 D HA -0.043 4.597 4.640 0.000 0.000 0.211 22 D C 2.283 178.690 176.300 0.178 0.000 0.964 22 D CA 0.972 55.080 54.000 0.180 0.000 0.877 22 D CB -0.403 40.492 40.800 0.159 0.000 0.924 22 D HN 0.279 nan 8.370 nan 0.000 0.515 23 G N -1.127 107.816 108.800 0.237 0.000 2.986 23 G HA2 0.339 4.299 3.960 0.000 0.000 0.213 23 G HA3 0.339 4.299 3.960 0.000 0.000 0.213 23 G C 1.068 176.217 174.900 0.414 0.000 1.156 23 G CA 0.255 45.538 45.100 0.306 0.000 0.763 23 G HN 0.374 nan 8.290 nan 0.000 0.547 24 G N -1.158 107.782 108.800 0.233 0.000 2.147 24 G HA2 0.241 4.201 3.960 0.000 0.000 0.128 24 G HA3 0.241 4.201 3.960 0.000 0.000 0.128 24 G C 0.314 174.973 174.900 -0.401 0.000 1.026 24 G CA -0.015 45.134 45.100 0.082 0.000 0.693 24 G HN 1.129 nan 8.290 nan 0.000 0.499 25 A N 0.316 122.618 122.820 -0.863 0.000 2.488 25 A HA 0.651 4.972 4.320 0.000 0.000 0.249 25 A C 1.360 178.725 177.584 -0.364 0.000 1.083 25 A CA 0.258 51.587 52.037 -1.180 0.000 0.768 25 A CB 0.265 18.495 19.000 -1.284 0.000 1.017 25 A HN 0.338 nan 8.150 nan 0.000 0.496 26 R N 1.540 121.916 120.500 -0.207 0.000 2.312 26 R HA 0.231 4.571 4.340 0.000 0.000 0.205 26 R C 0.609 176.982 176.300 0.121 0.000 0.904 26 R CA 0.821 56.934 56.100 0.021 0.000 1.052 26 R CB 0.590 30.888 30.300 -0.004 0.000 1.014 26 R HN 0.959 nan 8.270 nan 0.000 0.503 27 G N 0.440 109.315 108.800 0.126 0.000 2.377 27 G HA2 0.344 4.304 3.960 0.000 0.000 0.297 27 G HA3 0.344 4.304 3.960 0.000 0.000 0.297 27 G C -1.639 173.395 174.900 0.223 0.000 1.547 27 G CA -0.858 44.372 45.100 0.216 0.000 0.833 27 G HN -0.040 nan 8.290 nan 0.000 0.583 28 L N -0.092 121.299 121.223 0.280 0.000 2.342 28 L HA 0.827 5.167 4.340 0.000 0.000 0.271 28 L C -1.028 176.094 176.870 0.421 0.000 1.008 28 L CA -0.909 54.112 54.840 0.302 0.000 0.818 28 L CB 2.515 44.698 42.059 0.206 0.000 1.296 28 L HN 0.626 nan 8.230 nan 0.000 0.427 29 W N 2.541 123.990 121.300 0.249 0.000 3.042 29 W HA 0.341 5.001 4.660 0.000 0.000 0.337 29 W C -0.980 175.589 176.519 0.083 0.000 1.086 29 W CA -1.003 56.447 57.345 0.176 0.000 1.236 29 W CB 1.457 31.081 29.460 0.273 0.000 1.381 29 W HN 0.454 nan 8.180 nan 0.000 0.472 30 E N 5.381 125.710 120.200 0.215 0.000 2.089 30 E HA 0.353 4.703 4.350 0.000 0.000 0.284 30 E C -0.387 175.992 176.600 -0.368 0.000 1.023 30 E CA -0.273 56.090 56.400 -0.062 0.000 0.819 30 E CB 0.568 30.290 29.700 0.037 0.000 1.076 30 E HN 0.382 nan 8.360 nan 0.000 0.396 31 R N 4.503 124.660 120.500 -0.572 0.000 2.371 31 R HA 0.099 4.439 4.340 0.000 0.000 0.312 31 R C -0.712 175.337 176.300 -0.419 0.000 0.980 31 R CA -0.515 55.130 56.100 -0.758 0.000 0.867 31 R CB 1.091 30.517 30.300 -1.457 0.000 1.163 31 R HN 0.680 nan 8.270 nan 0.000 0.492 32 E N 1.340 121.376 120.200 -0.273 0.000 2.272 32 E HA -0.269 4.081 4.350 0.000 0.000 0.160 32 E C 0.258 176.783 176.600 -0.124 0.000 1.627 32 E CA 0.871 57.171 56.400 -0.167 0.000 0.641 32 E CB -1.604 27.999 29.700 -0.161 0.000 1.060 32 E HN 1.037 nan 8.360 nan 0.000 0.324 33 G N 1.066 109.808 108.800 -0.097 0.000 2.305 33 G HA2 -0.334 3.626 3.960 0.000 0.000 0.287 33 G HA3 -0.334 3.626 3.960 0.000 0.000 0.287 33 G C -0.085 174.779 174.900 -0.059 0.000 1.036 33 G CA 0.946 46.008 45.100 -0.065 0.000 0.887 33 G HN 0.698 nan 8.290 nan 0.000 0.505 34 E N -1.514 118.642 120.200 -0.074 0.000 2.335 34 E HA 0.467 4.817 4.350 0.000 0.000 0.280 34 E C -0.683 175.916 176.600 -0.000 0.000 0.918 34 E CA -0.853 55.534 56.400 -0.021 0.000 0.765 34 E CB 2.335 32.059 29.700 0.040 0.000 1.218 34 E HN 0.125 nan 8.360 nan 0.000 0.425 35 V N 3.390 123.332 119.914 0.047 0.000 2.407 35 V HA 0.320 4.440 4.120 0.000 0.000 0.278 35 V C -0.950 175.262 176.094 0.197 0.000 1.037 35 V CA -0.358 61.993 62.300 0.084 0.000 0.900 35 V CB 0.656 32.494 31.823 0.026 0.000 0.983 35 V HN 0.593 nan 8.190 nan 0.000 0.459 36 W N 3.761 124.981 121.300 -0.132 0.000 2.318 36 W HA 0.723 5.383 4.660 0.000 0.000 0.315 36 W C 0.127 176.563 176.519 -0.139 0.000 1.033 36 W CA -0.991 56.226 57.345 -0.213 0.000 1.275 36 W CB 1.464 30.788 29.460 -0.226 0.000 1.250 36 W HN 0.606 nan 8.180 nan 0.000 0.421 37 A N 4.437 127.233 122.820 -0.039 0.000 2.260 37 A HA 0.762 5.082 4.320 0.000 0.000 0.314 37 A C -1.390 176.244 177.584 0.083 0.000 1.257 37 A CA -0.500 51.587 52.037 0.084 0.000 0.871 37 A CB 0.121 19.266 19.000 0.241 0.000 1.166 37 A HN 0.375 nan 8.150 nan 0.000 0.522 38 F N 2.313 122.362 119.950 0.166 0.000 2.385 38 F HA 0.607 5.134 4.527 0.000 0.000 0.360 38 F C -0.526 175.333 175.800 0.097 0.000 1.122 38 F CA -0.131 58.009 58.000 0.233 0.000 1.090 38 F CB 1.052 40.135 39.000 0.137 0.000 1.150 38 F HN 0.429 nan 8.300 nan 0.000 0.472 39 F N 3.662 123.855 119.950 0.405 0.000 2.551 39 F HA 0.428 4.955 4.527 0.000 0.000 0.316 39 F C -1.660 174.319 175.800 0.299 0.000 1.089 39 F CA -2.534 55.657 58.000 0.318 0.000 0.915 39 F CB 1.496 40.715 39.000 0.365 0.000 1.186 39 F HN 0.211 nan 8.300 nan 0.000 0.456 40 P HA -0.139 nan 4.420 nan 0.000 0.218 40 P C -0.400 177.063 177.300 0.272 0.000 1.152 40 P CA 1.832 65.094 63.100 0.271 0.000 0.857 40 P CB 0.297 32.095 31.700 0.163 0.000 0.787 41 A N -3.515 119.368 122.820 0.104 0.000 2.612 41 A HA 0.582 4.903 4.320 0.000 0.000 0.293 41 A C -3.011 174.134 177.584 -0.733 0.000 1.075 41 A CA -1.559 50.290 52.037 -0.314 0.000 0.680 41 A CB 0.324 19.140 19.000 -0.308 0.000 1.279 41 A HN -0.270 nan 8.150 nan 0.000 0.411 42 P HA 0.323 nan 4.420 nan 0.000 0.265 42 P C -0.216 176.353 177.300 -1.218 0.000 1.193 42 P CA 0.166 61.912 63.100 -2.257 0.000 0.765 42 P CB 0.587 30.928 31.700 -2.265 0.000 0.823 43 V N -0.291 119.053 119.914 -0.951 0.000 3.019 43 V HA 0.541 4.661 4.120 0.000 0.000 0.317 43 V C -0.123 175.832 176.094 -0.232 0.000 1.094 43 V CA -1.143 60.910 62.300 -0.413 0.000 1.000 43 V CB 1.826 33.518 31.823 -0.219 0.000 1.060 43 V HN 0.165 nan 8.190 nan 0.000 0.443 44 D N 1.575 121.875 120.400 -0.166 0.000 2.371 44 D HA 0.559 5.200 4.640 0.000 0.000 0.256 44 D C -0.678 175.544 176.300 -0.130 0.000 1.193 44 D CA 0.597 54.531 54.000 -0.112 0.000 0.881 44 D CB 0.348 41.086 40.800 -0.103 0.000 1.143 44 D HN 0.602 nan 8.370 nan 0.000 0.473 45 L N 5.154 126.289 121.223 -0.148 0.000 2.401 45 L HA 0.425 4.765 4.340 0.000 0.000 0.266 45 L C -1.535 175.157 176.870 -0.296 0.000 0.991 45 L CA -1.542 53.137 54.840 -0.269 0.000 0.818 45 L CB 2.372 44.226 42.059 -0.343 0.000 1.321 45 L HN 0.353 nan 8.230 nan 0.000 0.413 46 P HA 0.013 nan 4.420 nan 0.000 0.253 46 P C 0.570 177.679 177.300 -0.318 0.000 1.260 46 P CA 0.625 63.470 63.100 -0.424 0.000 0.800 46 P CB 0.028 31.452 31.700 -0.459 0.000 1.162 47 Y N 0.466 120.811 120.300 0.074 0.000 2.511 47 Y HA 0.085 4.635 4.550 0.000 0.000 0.279 47 Y C 1.029 176.965 175.900 0.059 0.000 1.157 47 Y CA -0.208 57.951 58.100 0.098 0.000 1.300 47 Y CB 0.028 38.592 38.460 0.173 0.000 1.052 47 Y HN -0.083 nan 8.280 nan 0.000 0.529 48 E N -0.521 119.773 120.200 0.156 0.000 3.303 48 E HA -0.137 4.214 4.350 0.000 0.000 0.302 48 E C 0.598 177.160 176.600 -0.064 0.000 0.902 48 E CA 0.631 57.057 56.400 0.043 0.000 1.042 48 E CB -1.529 28.185 29.700 0.022 0.000 1.528 48 E HN 0.591 nan 8.360 nan 0.000 0.424 49 G N -0.268 108.446 108.800 -0.144 0.000 2.510 49 G HA2 0.567 4.527 3.960 0.000 0.000 0.280 49 G HA3 0.567 4.527 3.960 0.000 0.000 0.280 49 G C -0.242 174.342 174.900 -0.527 0.000 1.386 49 G CA -0.098 44.589 45.100 -0.689 0.000 1.047 49 G HN 0.042 nan 8.290 nan 0.000 0.527 50 V N -0.774 118.693 119.914 -0.745 0.000 2.789 50 V HA 0.521 4.641 4.120 0.000 0.000 0.311 50 V C -1.445 174.399 176.094 -0.416 0.000 1.073 50 V CA -0.645 61.423 62.300 -0.387 0.000 0.921 50 V CB 2.170 33.838 31.823 -0.258 0.000 1.009 50 V HN 0.721 nan 8.190 nan 0.000 0.426 51 W N 2.817 124.127 121.300 0.016 0.000 2.520 51 W HA 0.700 5.360 4.660 0.001 0.000 0.323 51 W C 0.100 176.739 176.519 0.200 0.000 1.062 51 W CA -0.252 57.176 57.345 0.138 0.000 1.215 51 W CB 1.395 30.933 29.460 0.130 0.000 1.340 51 W HN 0.425 nan 8.180 nan 0.000 0.516 52 E N 1.568 122.064 120.200 0.493 0.000 2.331 52 E HA 0.116 4.467 4.350 0.000 0.000 0.275 52 E C -1.336 175.089 176.600 -0.292 0.000 0.895 52 E CA -1.101 55.358 56.400 0.098 0.000 0.753 52 E CB 2.689 32.289 29.700 -0.166 0.000 1.216 52 E HN 0.411 nan 8.360 nan 0.000 0.434 53 E N 1.653 121.268 120.200 -0.974 0.000 2.331 53 E HA 0.226 4.576 4.350 0.000 0.000 0.272 53 E C -0.519 175.794 176.600 -0.478 0.000 1.036 53 E CA -0.558 55.048 56.400 -1.322 0.000 0.864 53 E CB 1.240 30.151 29.700 -1.315 0.000 1.035 53 E HN 0.298 nan 8.360 nan 0.000 0.408 54 V N 2.067 121.825 119.914 -0.259 0.000 2.567 54 V HA 0.661 4.781 4.120 0.000 0.000 0.289 54 V C 0.270 176.397 176.094 0.055 0.000 1.049 54 V CA -0.172 62.156 62.300 0.046 0.000 0.969 54 V CB 1.331 33.339 31.823 0.308 0.000 0.995 54 V HN 0.669 nan 8.190 nan 0.000 0.471 55 G N 3.141 112.010 108.800 0.114 0.000 2.333 55 G HA2 0.341 4.301 3.960 0.000 0.000 0.290 55 G HA3 0.341 4.301 3.960 0.000 0.000 0.290 55 G C 0.141 175.130 174.900 0.149 0.000 1.150 55 G CA -0.258 44.895 45.100 0.088 0.000 0.895 55 G HN 0.845 nan 8.290 nan 0.000 0.444 56 D N 2.158 122.588 120.400 0.050 0.000 2.249 56 D HA -0.050 4.590 4.640 0.000 0.000 0.205 56 D C 2.029 178.066 176.300 -0.439 0.000 0.962 56 D CA 0.619 54.534 54.000 -0.142 0.000 0.860 56 D CB 0.456 41.154 40.800 -0.170 0.000 0.955 56 D HN 0.590 nan 8.370 nan 0.000 0.505 57 E N 1.082 121.152 120.200 -0.216 0.000 2.070 57 E HA -0.180 4.171 4.350 0.000 0.000 0.197 57 E C 1.587 178.075 176.600 -0.185 0.000 1.004 57 E CA 1.214 57.488 56.400 -0.210 0.000 0.805 57 E CB 0.001 29.632 29.700 -0.114 0.000 0.744 57 E HN 0.172 nan 8.360 nan 0.000 0.451 58 D N -0.062 120.297 120.400 -0.068 0.000 2.104 58 D HA -0.177 4.463 4.640 0.000 0.000 0.194 58 D C 1.752 178.085 176.300 0.055 0.000 0.994 58 D CA 1.218 55.224 54.000 0.011 0.000 0.830 58 D CB -0.487 40.366 40.800 0.088 0.000 0.959 58 D HN 0.510 nan 8.370 nan 0.000 0.452 59 W N 1.471 122.794 121.300 0.038 0.000 2.518 59 W HA 0.180 4.840 4.660 0.000 0.000 0.273 59 W C 0.401 176.978 176.519 0.096 0.000 1.247 59 W CA 0.030 57.400 57.345 0.040 0.000 1.288 59 W CB -0.561 28.902 29.460 0.005 0.000 1.107 59 W HN -0.150 nan 8.180 nan 0.000 0.586 60 L N 2.751 123.689 121.223 -0.475 0.000 2.325 60 L HA 0.344 4.684 4.340 0.000 0.000 0.284 60 L C 0.960 177.726 176.870 -0.173 0.000 1.089 60 L CA 0.084 54.758 54.840 -0.276 0.000 0.836 60 L CB -0.726 41.012 42.059 -0.535 0.000 1.184 60 L HN 0.312 nan 8.230 nan 0.000 0.444 61 E N 3.036 123.177 120.200 -0.099 0.000 2.596 61 E HA -0.263 4.087 4.350 0.000 0.000 0.154 61 E C 1.254 177.814 176.600 -0.066 0.000 1.849 61 E CA 0.500 56.810 56.400 -0.149 0.000 0.629 61 E CB -0.557 28.944 29.700 -0.331 0.000 1.066 61 E HN 1.844 nan 8.360 nan 0.000 0.334 62 A N 4.072 126.915 122.820 0.039 0.000 1.916 62 A HA -0.263 4.057 4.320 0.000 0.000 0.224 62 A C 1.533 179.216 177.584 0.164 0.000 1.366 62 A CA 2.233 54.335 52.037 0.109 0.000 0.692 62 A CB -1.168 17.932 19.000 0.166 0.000 0.841 62 A HN 0.961 nan 8.150 nan 0.000 0.480 63 W N 0.381 121.715 121.300 0.056 0.000 2.409 63 W HA -0.066 4.594 4.660 0.000 0.000 0.299 63 W C 2.342 178.891 176.519 0.050 0.000 1.203 63 W CA 1.598 58.998 57.345 0.092 0.000 1.298 63 W CB -0.328 29.260 29.460 0.213 0.000 1.127 63 W HN 0.286 nan 8.180 nan 0.000 0.528 64 R N 0.322 120.604 120.500 -0.363 0.000 2.075 64 R HA -0.139 4.201 4.340 0.000 0.000 0.232 64 R C 2.379 178.506 176.300 -0.288 0.000 1.126 64 R CA 1.972 57.700 56.100 -0.620 0.000 0.963 64 R CB -0.641 29.052 30.300 -1.013 0.000 0.858 64 R HN 0.325 nan 8.270 nan 0.000 0.435 65 R N 0.634 121.005 120.500 -0.214 0.000 2.159 65 R HA -0.117 4.223 4.340 0.000 0.000 0.237 65 R C 0.661 176.980 176.300 0.032 0.000 1.131 65 R CA 1.882 57.933 56.100 -0.082 0.000 0.982 65 R CB -0.214 30.045 30.300 -0.067 0.000 0.868 65 R HN 0.123 nan 8.270 nan 0.000 0.453 66 D N 0.658 121.077 120.400 0.031 0.000 2.346 66 D HA 0.135 4.775 4.640 0.000 0.000 0.206 66 D C 0.492 176.848 176.300 0.094 0.000 1.001 66 D CA 0.192 54.233 54.000 0.068 0.000 0.871 66 D CB 0.127 40.971 40.800 0.072 0.000 0.943 66 D HN 0.162 nan 8.370 nan 0.000 0.518 67 L N 0.973 122.253 121.223 0.096 0.000 2.485 67 L HA 0.140 4.480 4.340 0.000 0.000 0.275 67 L C 0.480 177.513 176.870 0.272 0.000 1.207 67 L CA 0.491 55.412 54.840 0.135 0.000 0.855 67 L CB 0.359 42.453 42.059 0.058 0.000 1.114 67 L HN -0.323 nan 8.230 nan 0.000 0.485 68 K N 2.863 123.357 120.400 0.156 0.000 2.435 68 K HA 0.479 4.799 4.320 0.000 0.000 0.251 68 K C -2.472 174.037 176.600 -0.151 0.000 0.954 68 K CA -1.705 54.568 56.287 -0.024 0.000 0.820 68 K CB 1.772 34.258 32.500 -0.023 0.000 1.292 68 K HN 0.225 nan 8.250 nan 0.000 0.436 69 P HA -0.025 nan 4.420 nan 0.000 0.264 69 P C -1.504 175.688 177.300 -0.179 0.000 1.179 69 P CA 0.043 62.933 63.100 -0.350 0.000 0.763 69 P CB 0.536 32.001 31.700 -0.392 0.000 0.806 70 A N 3.866 126.590 122.820 -0.161 0.000 2.332 70 A HA 0.438 4.758 4.320 0.000 0.000 0.300 70 A C -0.376 177.145 177.584 -0.105 0.000 1.153 70 A CA -0.736 51.242 52.037 -0.097 0.000 0.764 70 A CB 0.320 19.287 19.000 -0.056 0.000 1.174 70 A HN 0.503 nan 8.150 nan 0.000 0.467 71 L N 1.846 123.028 121.223 -0.068 0.000 2.455 71 L HA 0.355 4.695 4.340 0.000 0.000 0.272 71 L C 0.770 177.630 176.870 -0.016 0.000 1.174 71 L CA 0.262 55.076 54.840 -0.043 0.000 0.869 71 L CB 1.250 43.304 42.059 -0.008 0.000 1.130 71 L HN 0.839 nan 8.230 nan 0.000 0.474 72 A N 5.583 128.411 122.820 0.014 0.000 3.300 72 A HA 0.491 4.811 4.320 0.000 0.000 0.300 72 A C -2.499 175.151 177.584 0.110 0.000 1.099 72 A CA -1.192 50.879 52.037 0.056 0.000 0.846 72 A CB 0.159 19.190 19.000 0.051 0.000 1.255 72 A HN 0.370 nan 8.150 nan 0.000 0.519 73 P HA 0.036 nan 4.420 nan 0.000 0.263 73 P C -1.889 175.386 177.300 -0.042 0.000 1.175 73 P CA -0.480 62.610 63.100 -0.016 0.000 0.761 73 P CB 0.487 32.176 31.700 -0.019 0.000 0.794 74 P HA 0.025 nan 4.420 nan 0.000 0.249 74 P C -0.383 176.655 177.300 -0.437 0.000 1.241 74 P CA 0.623 63.494 63.100 -0.382 0.000 0.781 74 P CB 0.062 31.436 31.700 -0.544 0.000 1.088 75 F N -0.698 119.219 119.950 -0.055 0.000 2.509 75 F HA 0.481 5.009 4.527 0.000 0.000 0.334 75 F C 0.531 176.237 175.800 -0.157 0.000 1.060 75 F CA -1.298 56.644 58.000 -0.098 0.000 0.997 75 F CB 1.385 40.326 39.000 -0.098 0.000 1.271 75 F HN -0.386 nan 8.300 nan 0.000 0.488 76 V N 2.546 122.425 119.914 -0.058 0.000 2.588 76 V HA 0.598 4.718 4.120 0.000 0.000 0.304 76 V C -1.205 174.717 176.094 -0.287 0.000 1.042 76 V CA -0.714 61.409 62.300 -0.295 0.000 0.877 76 V CB 1.921 33.300 31.823 -0.740 0.000 0.996 76 V HN 0.511 nan 8.190 nan 0.000 0.425 77 V N 8.022 127.797 119.914 -0.232 0.000 2.407 77 V HA 0.501 4.621 4.120 0.000 0.000 0.278 77 V C -0.034 175.930 176.094 -0.217 0.000 1.037 77 V CA -0.362 61.819 62.300 -0.199 0.000 0.900 77 V CB 1.200 32.942 31.823 -0.134 0.000 0.983 77 V HN 0.679 nan 8.190 nan 0.000 0.459 78 L N 3.899 124.998 121.223 -0.206 0.000 2.362 78 L HA 0.788 5.128 4.340 0.000 0.000 0.271 78 L C 0.366 177.079 176.870 -0.261 0.000 1.002 78 L CA -0.714 54.041 54.840 -0.142 0.000 0.818 78 L CB 2.016 43.971 42.059 -0.175 0.000 1.298 78 L HN 0.713 nan 8.230 nan 0.000 0.420 79 A N 3.274 125.778 122.820 -0.527 0.000 2.351 79 A HA 0.478 4.798 4.320 0.000 0.000 0.257 79 A C -1.833 175.174 177.584 -0.962 0.000 1.087 79 A CA -1.182 50.174 52.037 -1.135 0.000 0.798 79 A CB 0.196 17.764 19.000 -2.387 0.000 1.033 79 A HN 0.611 nan 8.150 nan 0.000 0.488 80 P HA -0.162 nan 4.420 nan 0.000 0.217 80 P C 0.939 178.142 177.300 -0.161 0.000 1.148 80 P CA 1.940 64.881 63.100 -0.265 0.000 0.828 80 P CB -0.064 31.592 31.700 -0.074 0.000 0.783 81 W N -1.685 119.520 121.300 -0.159 0.000 3.047 81 W HA 0.129 4.789 4.660 0.000 0.000 0.250 81 W C 0.271 176.773 176.519 -0.029 0.000 1.314 81 W CA -0.304 56.977 57.345 -0.106 0.000 1.540 81 W CB -2.065 27.309 29.460 -0.143 0.000 1.127 81 W HN -0.004 nan 8.180 nan 0.000 0.679 82 H N 1.231 120.124 119.070 -0.296 0.000 2.886 82 H HA 0.077 4.633 4.556 0.000 0.000 0.329 82 H C 0.406 175.766 175.328 0.053 0.000 1.044 82 H CA 0.605 56.581 56.048 -0.120 0.000 1.456 82 H CB 0.990 30.625 29.762 -0.212 0.000 1.464 82 H HN -0.152 nan 8.280 nan 0.000 0.573 83 T N 4.177 118.886 114.554 0.258 0.000 3.327 83 T HA -0.042 4.308 4.350 0.000 0.000 0.241 83 T C -0.104 174.696 174.700 0.166 0.000 0.907 83 T CA -0.264 61.940 62.100 0.173 0.000 0.931 83 T CB -0.590 68.358 68.868 0.133 0.000 1.112 83 T HN 0.439 nan 8.240 nan 0.000 0.589 84 W N 2.479 123.783 121.300 0.007 0.000 2.261 84 W HA 0.388 5.049 4.660 0.000 0.000 0.323 84 W C -0.360 176.151 176.519 -0.014 0.000 1.243 84 W CA -0.581 56.747 57.345 -0.028 0.000 1.210 84 W CB 0.599 30.024 29.460 -0.058 0.000 1.149 84 W HN 0.158 nan 8.180 nan 0.000 0.562 85 E N 3.642 123.295 120.200 -0.912 0.000 2.293 85 E HA 0.714 5.065 4.350 0.000 0.000 0.270 85 E C -0.093 175.464 176.600 -1.739 0.000 0.879 85 E CA -0.775 54.995 56.400 -1.050 0.000 0.756 85 E CB 2.012 31.420 29.700 -0.486 0.000 1.208 85 E HN 0.687 nan 8.360 nan 0.000 0.428 86 G N 0.224 108.117 108.800 -1.512 0.000 2.336 86 G HA2 0.380 4.340 3.960 0.000 0.000 0.286 86 G HA3 0.380 4.340 3.960 0.000 0.000 0.286 86 G C -0.545 174.207 174.900 -0.247 0.000 1.269 86 G CA -0.065 44.526 45.100 -0.848 0.000 0.873 86 G HN 0.453 nan 8.290 nan 0.000 0.494 87 A N -0.896 121.964 122.820 0.067 0.000 2.115 87 A HA 0.554 4.874 4.320 0.000 0.000 0.211 87 A C 0.871 178.581 177.584 0.210 0.000 1.169 87 A CA 1.104 53.212 52.037 0.119 0.000 0.787 87 A CB -0.127 18.905 19.000 0.054 0.000 0.858 87 A HN 0.540 nan 8.150 nan 0.000 0.474 88 E N -0.319 120.095 120.200 0.357 0.000 2.392 88 E HA 0.371 4.721 4.350 0.000 0.000 0.256 88 E C -0.478 176.213 176.600 0.150 0.000 1.145 88 E CA -0.063 56.442 56.400 0.175 0.000 0.929 88 E CB 0.574 30.333 29.700 0.097 0.000 0.998 88 E HN 0.382 nan 8.360 nan 0.000 0.442 89 I N 4.242 124.826 120.570 0.022 0.000 2.436 89 I HA 0.147 4.317 4.170 0.000 0.000 0.289 89 I C -1.941 174.251 176.117 0.126 0.000 1.083 89 I CA -1.924 59.427 61.300 0.086 0.000 1.372 89 I CB 0.362 38.386 38.000 0.040 0.000 1.408 89 I HN 0.200 nan 8.210 nan 0.000 0.516 90 P HA 0.218 nan 4.420 nan 0.000 0.275 90 P C -0.864 176.428 177.300 -0.014 0.000 1.228 90 P CA -0.434 62.616 63.100 -0.084 0.000 0.786 90 P CB 1.454 33.132 31.700 -0.037 0.000 0.927 91 L N 3.353 124.515 121.223 -0.103 0.000 2.529 91 L HA 0.223 4.564 4.340 0.000 0.000 0.260 91 L C -0.796 175.988 176.870 -0.143 0.000 0.997 91 L CA -0.565 54.198 54.840 -0.129 0.000 0.885 91 L CB 1.483 43.403 42.059 -0.231 0.000 1.185 91 L HN 0.036 nan 8.230 nan 0.000 0.442 92 V N 5.402 125.250 119.914 -0.112 0.000 2.427 92 V HA 0.413 4.533 4.120 0.000 0.000 0.268 92 V C 0.144 176.164 176.094 -0.123 0.000 1.046 92 V CA -0.192 62.032 62.300 -0.127 0.000 0.970 92 V CB 0.886 32.652 31.823 -0.096 0.000 1.001 92 V HN 0.365 nan 8.190 nan 0.000 0.476 93 I N 3.833 124.311 120.570 -0.153 0.000 2.466 93 I HA 0.374 4.544 4.170 0.000 0.000 0.289 93 I C 0.045 176.072 176.117 -0.150 0.000 1.026 93 I CA -1.008 60.218 61.300 -0.124 0.000 1.078 93 I CB 1.885 39.826 38.000 -0.099 0.000 1.249 93 I HN 0.622 nan 8.210 nan 0.000 0.429 94 E N 8.376 128.518 120.200 -0.097 0.000 2.265 94 E HA 0.293 4.643 4.350 0.000 0.000 0.272 94 E C -2.380 174.216 176.600 -0.006 0.000 1.067 94 E CA -1.238 55.126 56.400 -0.060 0.000 0.900 94 E CB 0.568 30.271 29.700 0.006 0.000 1.017 94 E HN 0.228 nan 8.360 nan 0.000 0.431 95 P HA 0.249 nan 4.420 nan 0.000 0.271 95 P C -0.417 177.092 177.300 0.348 0.000 1.216 95 P CA -0.203 62.964 63.100 0.112 0.000 0.776 95 P CB 1.415 33.122 31.700 0.011 0.000 0.881 102 G N 1.146 109.891 108.800 -0.091 0.000 3.356 102 G HA2 0.120 4.080 3.960 0.000 0.000 0.239 102 G HA3 0.120 4.080 3.960 0.000 0.000 0.239 102 G C 0.646 175.241 174.900 -0.509 0.000 1.252 102 G CA 0.764 45.648 45.100 -0.359 0.000 1.611 102 G HN 0.692 nan 8.290 nan 0.000 0.580 103 H N 1.228 120.114 119.070 -0.308 0.000 2.319 103 H HA -0.125 4.431 4.556 0.000 0.000 0.297 103 H C 2.588 177.799 175.328 -0.194 0.000 1.097 103 H CA 2.333 58.239 56.048 -0.236 0.000 1.285 103 H CB 0.140 29.825 29.762 -0.128 0.000 1.368 103 H HN 0.361 nan 8.280 nan 0.000 0.495 104 A N 0.419 123.201 122.820 -0.063 0.000 1.883 104 A HA -0.222 4.099 4.320 0.000 0.000 0.217 104 A C 2.276 179.780 177.584 -0.135 0.000 1.186 104 A CA 2.040 54.034 52.037 -0.070 0.000 0.624 104 A CB -0.561 18.445 19.000 0.011 0.000 0.822 104 A HN 0.607 nan 8.150 nan 0.000 0.444 105 E N -0.497 119.615 120.200 -0.146 0.000 2.077 105 E HA -0.131 4.219 4.350 0.000 0.000 0.193 105 E C 2.313 178.814 176.600 -0.167 0.000 0.989 105 E CA 2.031 58.365 56.400 -0.110 0.000 0.800 105 E CB -0.429 29.248 29.700 -0.037 0.000 0.746 105 E HN 0.842 nan 8.360 nan 0.000 0.452 106 T N -2.514 111.841 114.554 -0.331 0.000 2.942 106 T HA -0.045 4.305 4.350 0.000 0.000 0.265 106 T C 2.005 176.560 174.700 -0.242 0.000 1.062 106 T CA 1.303 63.233 62.100 -0.283 0.000 1.139 106 T CB -0.570 68.057 68.868 -0.402 0.000 0.883 106 T HN -0.024 nan 8.240 nan 0.000 0.468 107 T N 1.568 115.918 114.554 -0.339 0.000 2.720 107 T HA -0.057 4.293 4.350 0.000 0.000 0.268 107 T C 2.050 176.656 174.700 -0.156 0.000 1.037 107 T CA 1.380 63.303 62.100 -0.295 0.000 1.144 107 T CB -0.294 68.336 68.868 -0.398 0.000 0.864 107 T HN 0.371 nan 8.240 nan 0.000 0.444 108 R N 0.322 120.752 120.500 -0.117 0.000 2.080 108 R HA -0.040 4.300 4.340 0.000 0.000 0.236 108 R C 2.466 178.756 176.300 -0.017 0.000 1.137 108 R CA 1.321 57.394 56.100 -0.044 0.000 0.943 108 R CB -0.512 29.770 30.300 -0.029 0.000 0.846 108 R HN 0.359 nan 8.270 nan 0.000 0.431 109 L N -0.305 120.902 121.223 -0.027 0.000 2.012 109 L HA -0.209 4.132 4.340 0.000 0.000 0.210 109 L C 2.639 179.509 176.870 -0.000 0.000 1.073 109 L CA 1.515 56.354 54.840 -0.002 0.000 0.748 109 L CB -0.521 41.542 42.059 0.006 0.000 0.891 109 L HN 0.340 nan 8.230 nan 0.000 0.431 110 A N -0.267 122.534 122.820 -0.032 0.000 1.930 110 A HA -0.129 4.192 4.320 0.000 0.000 0.217 110 A C 2.230 179.817 177.584 0.005 0.000 1.175 110 A CA 1.225 53.245 52.037 -0.030 0.000 0.627 110 A CB -0.608 18.349 19.000 -0.071 0.000 0.815 110 A HN 0.354 nan 8.150 nan 0.000 0.443 111 L N -0.833 120.396 121.223 0.010 0.000 2.046 111 L HA -0.188 4.152 4.340 0.000 0.000 0.208 111 L C 2.601 179.594 176.870 0.206 0.000 1.077 111 L CA 1.891 56.791 54.840 0.099 0.000 0.747 111 L CB -0.347 41.769 42.059 0.095 0.000 0.896 111 L HN 0.429 nan 8.230 nan 0.000 0.432 112 K N 0.516 120.991 120.400 0.124 0.000 2.025 112 K HA -0.109 4.211 4.320 0.000 0.000 0.207 112 K C 2.086 178.735 176.600 0.081 0.000 1.049 112 K CA 1.447 57.786 56.287 0.087 0.000 0.933 112 K CB -0.263 32.266 32.500 0.048 0.000 0.714 112 K HN 0.178 nan 8.250 nan 0.000 0.438 113 A N 1.328 124.205 122.820 0.095 0.000 1.908 113 A HA -0.155 4.165 4.320 0.000 0.000 0.218 113 A C 2.238 179.952 177.584 0.217 0.000 1.181 113 A CA 1.585 53.725 52.037 0.172 0.000 0.627 113 A CB -0.851 18.224 19.000 0.126 0.000 0.818 113 A HN 0.406 nan 8.150 nan 0.000 0.445 114 L N -0.736 120.569 121.223 0.138 0.000 1.990 114 L HA -0.263 4.077 4.340 0.000 0.000 0.213 114 L C 2.963 179.919 176.870 0.143 0.000 1.072 114 L CA 1.938 56.856 54.840 0.129 0.000 0.755 114 L CB -0.648 41.475 42.059 0.106 0.000 0.889 114 L HN 0.467 nan 8.230 nan 0.000 0.432 115 A N -0.740 122.167 122.820 0.145 0.000 2.015 115 A HA -0.231 4.089 4.320 0.000 0.000 0.219 115 A C 2.360 179.946 177.584 0.003 0.000 1.163 115 A CA 1.436 53.516 52.037 0.072 0.000 0.646 115 A CB -0.522 18.481 19.000 0.006 0.000 0.806 115 A HN 0.420 nan 8.150 nan 0.000 0.448 116 R N -1.377 119.113 120.500 -0.017 0.000 2.073 116 R HA -0.097 4.243 4.340 0.000 0.000 0.229 116 R C 1.791 177.954 176.300 -0.229 0.000 1.120 116 R CA 1.485 57.495 56.100 -0.151 0.000 0.967 116 R CB -0.229 29.937 30.300 -0.223 0.000 0.862 116 R HN 0.704 nan 8.270 nan 0.000 0.436 117 H N -0.828 118.247 119.070 0.008 0.000 2.553 117 H HA 0.027 4.583 4.556 0.000 0.000 0.276 117 H C 0.212 175.552 175.328 0.020 0.000 0.979 117 H CA -0.140 55.915 56.048 0.011 0.000 1.268 117 H CB 0.178 29.946 29.762 0.009 0.000 1.450 117 H HN 0.060 nan 8.280 nan 0.000 0.527 118 L N 2.417 123.721 121.223 0.135 0.000 2.455 118 L HA 0.118 4.458 4.340 0.000 0.000 0.272 118 L C 0.116 177.023 176.870 0.062 0.000 1.174 118 L CA 0.233 55.129 54.840 0.094 0.000 0.869 118 L CB 0.282 42.394 42.059 0.088 0.000 1.130 118 L HN -0.066 nan 8.230 nan 0.000 0.474 119 R N 5.421 125.956 120.500 0.058 0.000 2.514 119 R HA 0.495 4.835 4.340 0.000 0.000 0.301 119 R C -2.331 173.993 176.300 0.040 0.000 0.962 119 R CA -1.800 54.325 56.100 0.041 0.000 0.882 119 R CB 1.243 31.567 30.300 0.040 0.000 1.143 119 R HN 0.473 nan 8.270 nan 0.000 0.452 120 P HA -0.034 nan 4.420 nan 0.000 0.261 120 P C 0.441 177.759 177.300 0.030 0.000 1.173 120 P CA 1.181 64.299 63.100 0.030 0.000 0.760 120 P CB 0.666 32.379 31.700 0.022 0.000 0.783 121 G N 2.015 110.834 108.800 0.032 0.000 2.225 121 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 121 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 121 G C 0.038 174.963 174.900 0.042 0.000 0.988 121 G CA -0.244 44.875 45.100 0.032 0.000 0.625 121 G HN 0.505 nan 8.290 nan 0.000 0.527 122 D N 1.354 121.785 120.400 0.051 0.000 2.455 122 D HA 0.364 5.004 4.640 0.000 0.000 0.241 122 D C 0.804 177.157 176.300 0.090 0.000 1.138 122 D CA 0.449 54.490 54.000 0.069 0.000 0.877 122 D CB 0.607 41.452 40.800 0.076 0.000 1.187 122 D HN 0.346 nan 8.370 nan 0.000 0.451 123 K N 1.026 121.497 120.400 0.118 0.000 2.297 123 K HA 0.358 4.678 4.320 0.000 0.000 0.286 123 K C -0.712 176.081 176.600 0.321 0.000 1.053 123 K CA -0.456 55.955 56.287 0.207 0.000 0.940 123 K CB 1.041 33.628 32.500 0.145 0.000 1.019 123 K HN 0.116 nan 8.250 nan 0.000 0.475 124 V N 4.641 124.713 119.914 0.262 0.000 2.540 124 V HA 0.298 4.418 4.120 0.000 0.000 0.302 124 V C -0.993 174.984 176.094 -0.195 0.000 1.035 124 V CA -1.042 61.298 62.300 0.067 0.000 0.873 124 V CB 1.622 33.451 31.823 0.009 0.000 0.992 124 V HN 0.510 nan 8.190 nan 0.000 0.428 125 L N 4.074 124.985 121.223 -0.520 0.000 2.287 125 L HA 0.675 5.015 4.340 0.000 0.000 0.287 125 L C -0.633 176.013 176.870 -0.374 0.000 1.022 125 L CA -0.002 54.369 54.840 -0.780 0.000 0.814 125 L CB 1.387 42.698 42.059 -1.248 0.000 1.217 125 L HN 0.728 nan 8.230 nan 0.000 0.420 126 D N 4.586 124.830 120.400 -0.260 0.000 2.454 126 D HA 0.250 4.890 4.640 0.000 0.000 0.225 126 D C -1.110 175.124 176.300 -0.110 0.000 1.081 126 D CA -0.294 53.621 54.000 -0.142 0.000 0.864 126 D CB 0.750 41.508 40.800 -0.070 0.000 1.040 126 D HN 0.468 nan 8.370 nan 0.000 0.517 127 L N 3.831 124.990 121.223 -0.106 0.000 2.290 127 L HA 0.552 4.892 4.340 0.000 0.000 0.284 127 L C 1.014 177.877 176.870 -0.012 0.000 1.078 127 L CA 0.595 55.403 54.840 -0.054 0.000 0.815 127 L CB 0.851 42.885 42.059 -0.042 0.000 1.162 127 L HN 0.659 nan 8.230 nan 0.000 0.435 128 G N 2.736 111.540 108.800 0.006 0.000 2.353 128 G HA2 -0.309 3.652 3.960 0.000 0.000 0.294 128 G HA3 -0.309 3.652 3.960 0.000 0.000 0.294 128 G C 0.729 175.640 174.900 0.017 0.000 1.077 128 G CA 0.538 45.649 45.100 0.019 0.000 1.098 128 G HN 0.856 nan 8.290 nan 0.000 0.511 129 T N -0.620 113.948 114.554 0.023 0.000 2.833 129 T HA 0.244 4.594 4.350 0.000 0.000 0.269 129 T C 2.635 177.336 174.700 0.001 0.000 1.054 129 T CA 2.753 64.875 62.100 0.035 0.000 1.135 129 T CB -0.592 68.351 68.868 0.125 0.000 0.869 129 T HN 2.409 nan 8.240 nan 0.000 0.466 130 G N 0.523 109.311 108.800 -0.020 0.000 2.629 130 G HA2 -0.411 3.549 3.960 0.000 0.000 0.313 130 G HA3 -0.411 3.549 3.960 0.000 0.000 0.313 130 G C 1.353 176.196 174.900 -0.095 0.000 1.217 130 G CA 1.709 46.787 45.100 -0.037 0.000 0.994 130 G HN 1.135 nan 8.290 nan 0.000 0.549 131 S N 0.742 116.399 115.700 -0.071 0.000 2.442 131 S HA 0.275 4.745 4.470 0.000 0.000 0.236 131 S C 2.559 177.070 174.600 -0.149 0.000 1.007 131 S CA 1.895 60.034 58.200 -0.101 0.000 0.965 131 S CB -0.237 62.935 63.200 -0.047 0.000 0.773 131 S HN 2.877 nan 8.310 nan 0.000 0.504 132 G N -0.194 108.541 108.800 -0.108 0.000 2.176 132 G HA2 -0.304 3.656 3.960 0.000 0.000 0.232 132 G HA3 -0.304 3.656 3.960 0.000 0.000 0.232 132 G C 0.756 175.680 174.900 0.040 0.000 0.986 132 G CA 0.429 45.501 45.100 -0.047 0.000 0.643 132 G HN 1.004 nan 8.290 nan 0.000 0.522 133 V N 0.884 120.786 119.914 -0.021 0.000 2.380 133 V HA -0.154 3.966 4.120 0.000 0.000 0.251 133 V C 2.575 178.605 176.094 -0.107 0.000 1.063 133 V CA 2.952 65.210 62.300 -0.071 0.000 1.055 133 V CB -0.229 31.542 31.823 -0.086 0.000 0.657 133 V HN 0.544 nan 8.190 nan 0.000 0.455 134 L N -0.391 120.790 121.223 -0.071 0.000 2.162 134 L HA 0.095 4.435 4.340 0.000 0.000 0.205 134 L C 2.780 179.612 176.870 -0.062 0.000 1.086 134 L CA 1.210 55.993 54.840 -0.097 0.000 0.778 134 L CB -0.853 41.159 42.059 -0.078 0.000 0.928 134 L HN 0.385 nan 8.230 nan 0.000 0.446 135 A N 0.565 123.385 122.820 0.001 0.000 1.930 135 A HA -0.151 4.169 4.320 0.000 0.000 0.217 135 A C 2.200 179.776 177.584 -0.013 0.000 1.175 135 A CA 1.342 53.375 52.037 -0.007 0.000 0.627 135 A CB -0.584 18.439 19.000 0.037 0.000 0.815 135 A HN 0.317 nan 8.150 nan 0.000 0.443 136 I N -0.175 120.418 120.570 0.039 0.000 2.179 136 I HA -0.290 3.880 4.170 0.000 0.000 0.242 136 I C 2.983 179.061 176.117 -0.066 0.000 1.088 136 I CA 1.097 62.402 61.300 0.008 0.000 1.357 136 I CB -0.348 37.663 38.000 0.019 0.000 1.051 136 I HN 0.348 nan 8.210 nan 0.000 0.409 137 A N 0.775 123.497 122.820 -0.164 0.000 1.883 137 A HA -0.218 4.102 4.320 0.000 0.000 0.217 137 A C 2.564 180.135 177.584 -0.021 0.000 1.186 137 A CA 2.038 53.922 52.037 -0.254 0.000 0.624 137 A CB -1.002 17.657 19.000 -0.569 0.000 0.822 137 A HN 0.438 nan 8.150 nan 0.000 0.444 138 A N -0.331 122.477 122.820 -0.020 0.000 1.892 138 A HA -0.214 4.107 4.320 0.000 0.000 0.218 138 A C 1.966 179.568 177.584 0.030 0.000 1.188 138 A CA 1.812 53.864 52.037 0.024 0.000 0.631 138 A CB -0.523 18.474 19.000 -0.006 0.000 0.822 138 A HN 0.542 nan 8.150 nan 0.000 0.447 139 E N -0.024 120.178 120.200 0.003 0.000 2.077 139 E HA -0.171 4.180 4.350 0.000 0.000 0.193 139 E C 1.922 178.544 176.600 0.037 0.000 0.989 139 E CA 0.948 57.352 56.400 0.007 0.000 0.800 139 E CB -0.316 29.373 29.700 -0.019 0.000 0.746 139 E HN 0.466 nan 8.360 nan 0.000 0.452 140 K N 0.608 121.042 120.400 0.056 0.000 2.113 140 K HA -0.117 4.203 4.320 0.000 0.000 0.208 140 K C 2.123 178.794 176.600 0.119 0.000 1.047 140 K CA 0.786 57.135 56.287 0.103 0.000 0.928 140 K CB -0.250 32.351 32.500 0.169 0.000 0.716 140 K HN 0.212 nan 8.250 nan 0.000 0.446 141 L N -0.381 120.920 121.223 0.131 0.000 2.591 141 L HA 0.058 4.398 4.340 0.000 0.000 0.228 141 L C 1.047 177.956 176.870 0.064 0.000 1.133 141 L CA 0.413 55.319 54.840 0.109 0.000 0.880 141 L CB -0.022 42.125 42.059 0.146 0.000 1.033 141 L HN 0.381 nan 8.230 nan 0.000 0.450 142 G N -0.135 108.697 108.800 0.052 0.000 2.141 142 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 142 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 142 G C 0.498 175.420 174.900 0.037 0.000 0.982 142 G CA -0.161 44.961 45.100 0.038 0.000 0.662 142 G HN 0.498 nan 8.290 nan 0.000 0.527 143 G N -0.602 108.222 108.800 0.041 0.000 2.537 143 G HA2 0.551 4.511 3.960 0.000 0.000 0.273 143 G HA3 0.551 4.511 3.960 0.000 0.000 0.273 143 G C -0.220 174.697 174.900 0.029 0.000 1.189 143 G CA -0.514 44.611 45.100 0.041 0.000 0.881 143 G HN 0.176 nan 8.290 nan 0.000 0.535 144 K N 0.628 121.052 120.400 0.040 0.000 2.404 144 K HA 0.569 4.890 4.320 0.000 0.000 0.257 144 K C -0.233 176.395 176.600 0.046 0.000 1.026 144 K CA -0.476 55.832 56.287 0.034 0.000 0.951 144 K CB 1.334 33.863 32.500 0.049 0.000 1.203 144 K HN 0.550 nan 8.250 nan 0.000 0.446 145 A N 3.208 126.013 122.820 -0.025 0.000 2.324 145 A HA 0.697 5.017 4.320 0.000 0.000 0.330 145 A C -1.009 176.486 177.584 -0.147 0.000 1.165 145 A CA -0.736 51.257 52.037 -0.074 0.000 0.813 145 A CB 0.771 19.700 19.000 -0.119 0.000 1.197 145 A HN 0.576 nan 8.150 nan 0.000 0.484 146 L N 2.093 123.229 121.223 -0.144 0.000 2.356 146 L HA 0.782 5.123 4.340 0.000 0.000 0.277 146 L C 0.146 176.878 176.870 -0.230 0.000 0.996 146 L CA 0.007 54.714 54.840 -0.223 0.000 0.822 146 L CB 1.819 43.812 42.059 -0.110 0.000 1.256 146 L HN 0.725 nan 8.230 nan 0.000 0.413 147 G N 4.818 113.502 108.800 -0.193 0.000 2.422 147 G HA2 0.585 4.546 3.960 0.000 0.000 0.317 147 G HA3 0.585 4.546 3.960 0.000 0.000 0.317 147 G C -1.107 173.859 174.900 0.110 0.000 1.210 147 G CA -0.300 44.831 45.100 0.052 0.000 0.930 147 G HN 0.882 nan 8.290 nan 0.000 0.468 148 V N -0.004 119.930 119.914 0.033 0.000 2.628 148 V HA 0.828 4.948 4.120 0.000 0.000 0.306 148 V C -1.139 174.977 176.094 0.037 0.000 1.045 148 V CA -1.130 61.189 62.300 0.033 0.000 0.905 148 V CB 2.256 34.082 31.823 0.004 0.000 0.997 148 V HN 0.582 nan 8.190 nan 0.000 0.436 149 D N 2.386 122.807 120.400 0.035 0.000 2.934 149 D HA 0.375 5.015 4.640 0.000 0.000 0.230 149 D C 0.876 177.191 176.300 0.024 0.000 1.204 149 D CA -0.389 53.625 54.000 0.023 0.000 0.873 149 D CB 2.432 43.236 40.800 0.007 0.000 1.645 149 D HN 0.757 nan 8.370 nan 0.000 0.502 150 I N -0.499 120.088 120.570 0.027 0.000 2.756 150 I HA 0.052 4.222 4.170 0.000 0.000 0.262 150 I C 0.523 176.653 176.117 0.021 0.000 1.225 150 I CA 0.591 61.907 61.300 0.028 0.000 1.472 150 I CB 0.064 38.084 38.000 0.032 0.000 1.094 150 I HN 0.040 nan 8.210 nan 0.000 0.454 151 D N 3.262 123.670 120.400 0.014 0.000 2.380 151 D HA 0.195 4.835 4.640 0.000 0.000 0.230 151 D C -1.483 174.816 176.300 -0.001 0.000 1.154 151 D CA -2.745 51.259 54.000 0.006 0.000 0.859 151 D CB 1.303 42.103 40.800 -0.000 0.000 1.045 151 D HN 0.113 nan 8.370 nan 0.000 0.495 152 P HA -0.084 nan 4.420 nan 0.000 0.229 152 P C 1.461 178.754 177.300 -0.012 0.000 1.160 152 P CA 0.392 63.492 63.100 0.000 0.000 0.777 152 P CB 0.242 31.947 31.700 0.009 0.000 0.814 153 M N -0.125 119.468 119.600 -0.012 0.000 2.374 153 M HA -0.045 4.435 4.480 0.000 0.000 0.264 153 M C 1.942 178.223 176.300 -0.032 0.000 1.067 153 M CA 1.153 56.444 55.300 -0.015 0.000 1.103 153 M CB -1.216 31.380 32.600 -0.007 0.000 1.402 153 M HN -0.054 nan 8.290 nan 0.000 0.444 154 V N -3.024 116.863 119.914 -0.046 0.000 3.406 154 V HA -0.029 4.092 4.120 0.000 0.000 0.263 154 V C 1.927 177.945 176.094 -0.127 0.000 1.172 154 V CA 0.607 62.861 62.300 -0.076 0.000 1.140 154 V CB -0.915 30.864 31.823 -0.074 0.000 0.784 154 V HN 0.328 nan 8.190 nan 0.000 0.467 155 L N 0.023 121.181 121.223 -0.109 0.000 2.056 155 L HA 0.035 4.375 4.340 0.000 0.000 0.207 155 L C 0.215 176.988 176.870 -0.161 0.000 1.078 155 L CA 1.458 56.205 54.840 -0.155 0.000 0.749 155 L CB -1.925 40.096 42.059 -0.064 0.000 0.901 155 L HN 0.336 nan 8.230 nan 0.000 0.433 156 P HA -0.212 nan 4.420 nan 0.000 0.216 156 P C 1.468 178.712 177.300 -0.094 0.000 1.150 156 P CA 1.166 64.225 63.100 -0.069 0.000 0.837 156 P CB 0.086 31.765 31.700 -0.035 0.000 0.786 157 Q N -0.104 119.629 119.800 -0.111 0.000 2.172 157 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 157 Q C 1.994 177.883 176.000 -0.186 0.000 0.964 157 Q CA 1.700 57.437 55.803 -0.110 0.000 0.855 157 Q CB -1.209 27.480 28.738 -0.082 0.000 0.918 157 Q HN 0.095 nan 8.270 nan 0.000 0.444 158 A N 0.510 123.133 122.820 -0.328 0.000 1.898 158 A HA -0.153 4.168 4.320 0.000 0.000 0.216 158 A C 1.940 179.207 177.584 -0.527 0.000 1.181 158 A CA 1.502 53.178 52.037 -0.602 0.000 0.620 158 A CB -0.515 17.796 19.000 -1.147 0.000 0.819 158 A HN 0.385 nan 8.150 nan 0.000 0.442 159 E N 0.091 120.080 120.200 -0.351 0.000 2.077 159 E HA -0.156 4.194 4.350 0.000 0.000 0.193 159 E C 2.360 178.950 176.600 -0.017 0.000 0.989 159 E CA 1.254 57.618 56.400 -0.059 0.000 0.800 159 E CB -0.618 29.087 29.700 0.008 0.000 0.746 159 E HN 0.569 nan 8.360 nan 0.000 0.452 160 A N 2.071 124.860 122.820 -0.053 0.000 1.902 160 A HA -0.203 4.117 4.320 0.000 0.000 0.217 160 A C 1.944 179.514 177.584 -0.024 0.000 1.181 160 A CA 1.542 53.563 52.037 -0.026 0.000 0.623 160 A CB -0.456 18.528 19.000 -0.027 0.000 0.818 160 A HN 0.147 nan 8.150 nan 0.000 0.443 161 N N 0.334 119.004 118.700 -0.051 0.000 2.244 161 N HA -0.067 4.673 4.740 0.000 0.000 0.183 161 N C 1.870 177.380 175.510 0.000 0.000 1.016 161 N CA 1.387 54.413 53.050 -0.041 0.000 0.866 161 N CB -0.521 37.925 38.487 -0.068 0.000 0.980 161 N HN 0.479 nan 8.380 nan 0.000 0.430 162 A N 1.611 124.460 122.820 0.049 0.000 1.902 162 A HA -0.129 4.191 4.320 0.000 0.000 0.217 162 A C 2.145 179.769 177.584 0.067 0.000 1.181 162 A CA 1.310 53.416 52.037 0.115 0.000 0.623 162 A CB -0.355 18.813 19.000 0.280 0.000 0.818 162 A HN 0.225 nan 8.150 nan 0.000 0.443 163 K N -0.617 119.814 120.400 0.053 0.000 2.097 163 K HA -0.122 4.198 4.320 0.000 0.000 0.206 163 K C 2.135 178.748 176.600 0.022 0.000 1.049 163 K CA 1.437 57.745 56.287 0.036 0.000 0.933 163 K CB -0.182 32.336 32.500 0.030 0.000 0.717 163 K HN 0.363 nan 8.250 nan 0.000 0.442 164 R N 0.541 121.047 120.500 0.010 0.000 2.241 164 R HA -0.036 4.304 4.340 0.000 0.000 0.224 164 R C 1.202 177.503 176.300 0.001 0.000 1.101 164 R CA 0.883 56.981 56.100 -0.002 0.000 0.995 164 R CB -0.011 30.275 30.300 -0.023 0.000 0.870 164 R HN 0.243 nan 8.270 nan 0.000 0.463 165 N N -0.970 117.736 118.700 0.010 0.000 2.171 165 N HA 0.046 4.786 4.740 0.000 0.000 0.212 165 N C 0.344 175.868 175.510 0.024 0.000 1.184 165 N CA 0.717 53.775 53.050 0.013 0.000 0.888 165 N CB 1.624 40.114 38.487 0.005 0.000 1.038 165 N HN 0.242 nan 8.380 nan 0.000 0.517 166 G N 1.791 110.607 108.800 0.027 0.000 2.305 166 G HA2 -0.248 3.712 3.960 0.000 0.000 0.287 166 G HA3 -0.248 3.712 3.960 0.000 0.000 0.287 166 G C 0.096 175.012 174.900 0.028 0.000 1.036 166 G CA 0.948 46.064 45.100 0.028 0.000 0.887 166 G HN 0.313 nan 8.290 nan 0.000 0.505 167 V N -4.310 115.622 119.914 0.030 0.000 2.962 167 V HA 0.918 5.038 4.120 0.000 0.000 0.313 167 V C 0.029 176.136 176.094 0.022 0.000 1.099 167 V CA -1.792 60.520 62.300 0.021 0.000 0.971 167 V CB 2.055 33.888 31.823 0.017 0.000 1.028 167 V HN 0.236 nan 8.190 nan 0.000 0.430 168 R N 2.176 122.671 120.500 -0.008 0.000 2.585 168 R HA 0.466 4.806 4.340 0.000 0.000 0.278 168 R C -2.736 173.487 176.300 -0.127 0.000 1.663 168 R CA -1.394 54.688 56.100 -0.029 0.000 1.592 168 R CB 1.165 31.459 30.300 -0.010 0.000 1.200 168 R HN 0.614 nan 8.270 nan 0.000 0.611 169 P HA 0.002 nan 4.420 nan 0.000 0.271 169 P C -0.568 176.370 177.300 -0.604 0.000 1.233 169 P CA -0.448 62.359 63.100 -0.489 0.000 0.789 169 P CB 0.687 31.878 31.700 -0.848 0.000 0.951 170 R N 1.281 121.464 120.500 -0.527 0.000 2.265 170 R HA 0.395 4.735 4.340 0.000 0.000 0.314 170 R C -1.031 174.908 176.300 -0.601 0.000 1.053 170 R CA -0.233 55.608 56.100 -0.432 0.000 0.931 170 R CB -0.086 30.030 30.300 -0.307 0.000 1.024 170 R HN 0.343 nan 8.270 nan 0.000 0.457 171 F N 5.076 124.964 119.950 -0.103 0.000 2.482 171 F HA 0.445 4.972 4.527 0.000 0.000 0.331 171 F C -0.519 175.219 175.800 -0.104 0.000 1.115 171 F CA -1.072 56.870 58.000 -0.096 0.000 0.955 171 F CB 1.582 40.545 39.000 -0.061 0.000 1.136 171 F HN 0.195 nan 8.300 nan 0.000 0.452 172 L N 2.419 123.692 121.223 0.085 0.000 2.422 172 L HA 0.317 4.658 4.340 0.000 0.000 0.264 172 L C -0.343 176.549 176.870 0.037 0.000 0.984 172 L CA -1.159 53.690 54.840 0.014 0.000 0.819 172 L CB 2.087 44.091 42.059 -0.092 0.000 1.330 172 L HN 0.578 nan 8.230 nan 0.000 0.410 173 E N 1.432 121.655 120.200 0.038 0.000 2.344 173 E HA 0.505 4.855 4.350 0.000 0.000 0.270 173 E C 0.001 176.627 176.600 0.043 0.000 1.021 173 E CA 0.608 57.030 56.400 0.037 0.000 0.887 173 E CB 0.656 30.376 29.700 0.034 0.000 0.997 173 E HN 0.788 nan 8.360 nan 0.000 0.429 174 G N 2.214 111.039 108.800 0.042 0.000 2.320 174 G HA2 0.064 4.025 3.960 0.000 0.000 0.274 174 G HA3 0.064 4.025 3.960 0.000 0.000 0.274 174 G C -0.937 173.992 174.900 0.049 0.000 1.324 174 G CA -0.106 45.025 45.100 0.051 0.000 0.957 174 G HN 0.603 nan 8.290 nan 0.000 0.481 175 S N -2.293 113.442 115.700 0.059 0.000 3.605 175 S HA 0.619 5.089 4.470 0.000 0.000 0.301 175 S C 1.178 175.825 174.600 0.080 0.000 1.083 175 S CA 0.107 58.343 58.200 0.059 0.000 1.109 175 S CB 0.684 63.916 63.200 0.053 0.000 1.364 175 S HN 0.869 nan 8.310 nan 0.000 0.758 176 L N 2.279 123.558 121.223 0.094 0.000 2.129 176 L HA -0.014 4.326 4.340 0.000 0.000 0.212 176 L C 2.348 179.300 176.870 0.137 0.000 1.087 176 L CA 2.241 57.156 54.840 0.126 0.000 0.757 176 L CB -1.429 40.714 42.059 0.140 0.000 0.896 176 L HN 0.826 nan 8.230 nan 0.000 0.434 177 E N -0.640 119.626 120.200 0.109 0.000 2.047 177 E HA -0.176 4.174 4.350 0.000 0.000 0.191 177 E C 2.172 178.853 176.600 0.135 0.000 0.987 177 E CA 1.147 57.611 56.400 0.106 0.000 0.799 177 E CB -0.033 29.713 29.700 0.077 0.000 0.752 177 E HN 0.386 nan 8.360 nan 0.000 0.449 178 A N 0.868 123.771 122.820 0.139 0.000 2.019 178 A HA -0.007 4.313 4.320 0.000 0.000 0.219 178 A C 2.300 180.057 177.584 0.288 0.000 1.164 178 A CA 1.548 53.692 52.037 0.179 0.000 0.644 178 A CB -0.572 18.507 19.000 0.130 0.000 0.805 178 A HN 0.422 nan 8.150 nan 0.000 0.449 179 A N -0.964 122.015 122.820 0.266 0.000 2.072 179 A HA 0.207 4.527 4.320 0.000 0.000 0.216 179 A C 1.952 179.831 177.584 0.492 0.000 1.156 179 A CA 1.025 53.295 52.037 0.388 0.000 0.701 179 A CB -0.439 18.707 19.000 0.243 0.000 0.816 179 A HN 0.474 nan 8.150 nan 0.000 0.458 180 L N 0.496 121.907 121.223 0.313 0.000 2.043 180 L HA -0.095 4.245 4.340 0.000 0.000 0.212 180 L C -0.812 176.116 176.870 0.098 0.000 1.075 180 L CA 2.180 57.142 54.840 0.204 0.000 0.752 180 L CB -0.776 41.361 42.059 0.130 0.000 0.891 180 L HN 0.228 nan 8.230 nan 0.000 0.432 181 P HA -0.061 nan 4.420 nan 0.000 0.237 181 P C 0.842 177.914 177.300 -0.380 0.000 1.178 181 P CA 1.231 64.208 63.100 -0.205 0.000 0.766 181 P CB -0.030 31.473 31.700 -0.327 0.000 0.876 182 F N -1.271 118.674 119.950 -0.009 0.000 2.731 182 F HA 0.308 4.835 4.527 0.000 0.000 0.298 182 F C 1.882 177.445 175.800 -0.395 0.000 1.106 182 F CA -0.019 57.947 58.000 -0.057 0.000 1.329 182 F CB -0.284 38.794 39.000 0.130 0.000 1.100 182 F HN -0.125 nan 8.300 nan 0.000 0.592 183 G N 0.213 108.784 108.800 -0.381 0.000 2.641 183 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 183 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 183 G C -2.235 172.432 174.900 -0.388 0.000 1.402 183 G CA -0.935 43.636 45.100 -0.881 0.000 1.046 183 G HN -0.184 nan 8.290 nan 0.000 0.565 184 P HA 0.263 nan 4.420 nan 0.000 0.270 184 P C -1.250 175.834 177.300 -0.361 0.000 1.223 184 P CA 0.079 63.054 63.100 -0.208 0.000 0.785 184 P CB 0.612 32.277 31.700 -0.058 0.000 0.923 185 F N -0.377 119.604 119.950 0.051 0.000 2.507 185 F HA 0.231 4.758 4.527 0.000 0.000 0.327 185 F C 1.685 177.509 175.800 0.039 0.000 1.068 185 F CA -0.316 57.709 58.000 0.043 0.000 0.965 185 F CB 1.061 40.084 39.000 0.039 0.000 1.192 185 F HN 0.230 nan 8.300 nan 0.000 0.476 186 D N 0.969 121.502 120.400 0.221 0.000 2.249 186 D HA 0.047 4.687 4.640 0.000 0.000 0.205 186 D C -0.073 176.309 176.300 0.137 0.000 0.962 186 D CA 1.248 55.332 54.000 0.140 0.000 0.860 186 D CB 0.710 41.574 40.800 0.106 0.000 0.955 186 D HN 0.206 nan 8.370 nan 0.000 0.505 187 L N 0.608 121.922 121.223 0.152 0.000 2.482 187 L HA 0.359 4.700 4.340 0.000 0.000 0.263 187 L C -1.973 174.896 176.870 -0.001 0.000 0.957 187 L CA -0.838 54.044 54.840 0.069 0.000 0.836 187 L CB 2.548 44.638 42.059 0.051 0.000 1.324 187 L HN -0.219 nan 8.230 nan 0.000 0.406 188 L N 5.350 126.532 121.223 -0.068 0.000 2.362 188 L HA 0.845 5.185 4.340 0.000 0.000 0.275 188 L C -1.737 175.017 176.870 -0.193 0.000 0.998 188 L CA -0.394 54.340 54.840 -0.177 0.000 0.820 188 L CB 1.956 43.881 42.059 -0.223 0.000 1.270 188 L HN 0.412 nan 8.230 nan 0.000 0.415 189 V N 4.819 124.620 119.914 -0.189 0.000 2.638 189 V HA 0.961 5.081 4.120 0.000 0.000 0.306 189 V C -0.917 175.093 176.094 -0.139 0.000 1.052 189 V CA 0.251 62.461 62.300 -0.150 0.000 0.885 189 V CB 1.741 33.505 31.823 -0.097 0.000 0.999 189 V HN 1.155 nan 8.190 nan 0.000 0.424 190 A N 4.864 127.626 122.820 -0.096 0.000 2.547 190 A HA 0.556 4.876 4.320 0.000 0.000 0.279 190 A C -0.927 176.727 177.584 0.117 0.000 1.088 190 A CA -0.516 51.523 52.037 0.003 0.000 0.796 190 A CB 0.881 19.893 19.000 0.020 0.000 1.308 190 A HN 0.754 nan 8.150 nan 0.000 0.415 191 N N 3.389 122.122 118.700 0.055 0.000 2.767 191 N HA 0.552 5.293 4.740 0.000 0.000 0.238 191 N C -0.154 175.398 175.510 0.070 0.000 1.083 191 N CA -0.022 53.061 53.050 0.056 0.000 0.964 191 N CB -0.169 38.294 38.487 -0.041 0.000 1.252 191 N HN 0.650 nan 8.380 nan 0.000 0.512 192 L N 1.775 123.056 121.223 0.097 0.000 2.726 192 L HA 0.597 4.938 4.340 0.000 0.000 0.220 192 L C -0.671 176.278 176.870 0.132 0.000 1.692 192 L CA -0.768 54.057 54.840 -0.025 0.000 2.831 192 L CB 0.126 41.956 42.059 -0.383 0.000 2.626 192 L HN 0.352 nan 8.230 nan 0.000 0.786 193 Y N -3.413 116.753 120.300 -0.223 0.000 2.656 193 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 193 Y C 0.493 176.398 175.900 0.007 0.000 1.179 193 Y CA -0.687 57.412 58.100 -0.001 0.000 1.050 193 Y CB 0.988 39.471 38.460 0.039 0.000 1.308 193 Y HN 0.271 nan 8.280 nan 0.000 0.456 194 A N 0.790 123.761 122.820 0.250 0.000 1.892 194 A HA -0.215 4.105 4.320 0.000 0.000 0.218 194 A C 1.612 179.224 177.584 0.046 0.000 1.188 194 A CA 2.523 54.675 52.037 0.192 0.000 0.631 194 A CB -0.818 18.291 19.000 0.181 0.000 0.822 194 A HN 0.927 nan 8.150 nan 0.000 0.447 195 E N -0.854 119.373 120.200 0.046 0.000 2.106 195 E HA -0.117 4.233 4.350 0.000 0.000 0.192 195 E C 1.886 178.370 176.600 -0.193 0.000 0.984 195 E CA 1.020 57.419 56.400 -0.001 0.000 0.806 195 E CB -0.286 29.510 29.700 0.160 0.000 0.750 195 E HN 0.501 nan 8.360 nan 0.000 0.458 196 L N 0.397 121.265 121.223 -0.592 0.000 2.027 196 L HA -0.147 4.193 4.340 0.000 0.000 0.206 196 L C 1.937 178.582 176.870 -0.376 0.000 1.074 196 L CA 1.842 56.321 54.840 -0.602 0.000 0.745 196 L CB -0.596 40.825 42.059 -1.063 0.000 0.898 196 L HN 0.235 nan 8.230 nan 0.000 0.433 197 H N -0.187 118.736 119.070 -0.245 0.000 2.321 197 H HA -0.176 4.380 4.556 0.000 0.000 0.295 197 H C 2.118 177.310 175.328 -0.225 0.000 1.102 197 H CA 1.688 57.669 56.048 -0.112 0.000 1.266 197 H CB -0.735 29.034 29.762 0.011 0.000 1.363 197 H HN 0.511 nan 8.280 nan 0.000 0.492 198 A N 1.030 123.824 122.820 -0.045 0.000 1.873 198 A HA -0.020 4.301 4.320 0.000 0.000 0.215 198 A C 2.725 180.229 177.584 -0.133 0.000 1.186 198 A CA 1.769 53.758 52.037 -0.081 0.000 0.616 198 A CB -0.857 18.123 19.000 -0.034 0.000 0.823 198 A HN 0.444 nan 8.150 nan 0.000 0.442 199 A N -1.201 121.536 122.820 -0.140 0.000 1.972 199 A HA 0.023 4.343 4.320 0.000 0.000 0.219 199 A C 1.875 179.340 177.584 -0.199 0.000 1.169 199 A CA 1.662 53.617 52.037 -0.137 0.000 0.635 199 A CB -0.325 18.610 19.000 -0.109 0.000 0.810 199 A HN 0.397 nan 8.150 nan 0.000 0.446 200 L N -1.339 119.685 121.223 -0.332 0.000 2.477 200 L HA 0.268 4.608 4.340 0.000 0.000 0.220 200 L C 2.667 179.084 176.870 -0.754 0.000 1.106 200 L CA 0.913 55.450 54.840 -0.505 0.000 0.851 200 L CB -0.865 40.843 42.059 -0.584 0.000 0.994 200 L HN 0.361 nan 8.230 nan 0.000 0.462 201 A N 1.192 123.624 122.820 -0.647 0.000 1.915 201 A HA -0.204 4.116 4.320 0.000 0.000 0.220 201 A C -0.168 177.369 177.584 -0.078 0.000 1.198 201 A CA 2.356 54.143 52.037 -0.417 0.000 0.647 201 A CB -1.992 16.882 19.000 -0.210 0.000 0.825 201 A HN 0.359 nan 8.150 nan 0.000 0.456 202 P HA -0.127 nan 4.420 nan 0.000 0.218 202 P C 1.245 178.580 177.300 0.057 0.000 1.149 202 P CA 1.282 64.399 63.100 0.029 0.000 0.817 202 P CB -0.169 31.526 31.700 -0.008 0.000 0.785 203 R N -1.826 118.676 120.500 0.003 0.000 2.200 203 R HA 0.032 4.372 4.340 0.000 0.000 0.208 203 R C 2.486 178.920 176.300 0.223 0.000 1.033 203 R CA 0.533 56.675 56.100 0.071 0.000 1.000 203 R CB -0.567 29.749 30.300 0.026 0.000 0.906 203 R HN 0.328 nan 8.270 nan 0.000 0.462 204 Y N 0.516 120.892 120.300 0.125 0.000 2.165 204 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 204 Y C 2.704 178.796 175.900 0.320 0.000 1.155 204 Y CA 0.720 58.922 58.100 0.170 0.000 1.164 204 Y CB -0.084 38.414 38.460 0.064 0.000 0.978 204 Y HN 0.057 nan 8.280 nan 0.000 0.513 205 R N 0.703 121.528 120.500 0.542 0.000 2.096 205 R HA -0.159 4.181 4.340 0.000 0.000 0.235 205 R C 1.758 178.142 176.300 0.140 0.000 1.127 205 R CA 1.516 57.765 56.100 0.249 0.000 0.968 205 R CB -0.003 30.280 30.300 -0.029 0.000 0.861 205 R HN 0.281 nan 8.270 nan 0.000 0.440 206 E N -0.068 120.221 120.200 0.147 0.000 2.347 206 E HA -0.082 4.268 4.350 0.000 0.000 0.196 206 E C 1.555 178.241 176.600 0.143 0.000 1.008 206 E CA 0.880 57.344 56.400 0.106 0.000 0.852 206 E CB 0.075 29.826 29.700 0.086 0.000 0.783 206 E HN 0.420 nan 8.360 nan 0.000 0.505 207 A N 0.621 123.569 122.820 0.214 0.000 2.119 207 A HA 0.074 4.394 4.320 0.000 0.000 0.216 207 A C 1.168 178.919 177.584 0.279 0.000 1.152 207 A CA 0.364 52.563 52.037 0.271 0.000 0.708 207 A CB -0.038 19.140 19.000 0.297 0.000 0.805 207 A HN 0.081 nan 8.150 nan 0.000 0.460 208 L N 0.111 121.459 121.223 0.209 0.000 2.334 208 L HA 0.464 4.804 4.340 0.000 0.000 0.273 208 L C 0.209 177.137 176.870 0.095 0.000 1.013 208 L CA -1.268 53.680 54.840 0.179 0.000 0.816 208 L CB 1.962 44.140 42.059 0.199 0.000 1.278 208 L HN 0.161 nan 8.230 nan 0.000 0.431 209 V N -0.076 119.882 119.914 0.074 0.000 3.096 209 V HA 0.280 4.400 4.120 0.000 0.000 0.306 209 V C -2.303 173.807 176.094 0.026 0.000 1.088 209 V CA -1.670 60.650 62.300 0.034 0.000 1.129 209 V CB -0.355 31.483 31.823 0.025 0.000 1.014 209 V HN 0.557 nan 8.190 nan 0.000 0.486 210 P HA 0.258 nan 4.420 nan 0.000 0.262 210 P C 0.961 178.269 177.300 0.013 0.000 1.182 210 P CA 1.876 64.973 63.100 -0.005 0.000 0.761 210 P CB 0.543 32.237 31.700 -0.009 0.000 0.795 211 G N 1.983 110.792 108.800 0.015 0.000 2.179 211 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 211 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 211 G C 0.654 175.593 174.900 0.065 0.000 0.977 211 G CA -0.142 44.981 45.100 0.038 0.000 0.641 211 G HN 0.888 nan 8.290 nan 0.000 0.533 212 G N -0.485 108.360 108.800 0.075 0.000 2.569 212 G HA2 0.553 4.514 3.960 0.000 0.000 0.249 212 G HA3 0.553 4.514 3.960 0.000 0.000 0.249 212 G C 0.072 175.055 174.900 0.139 0.000 1.216 212 G CA -0.343 44.820 45.100 0.105 0.000 0.845 212 G HN 0.544 nan 8.290 nan 0.000 0.568 213 R N -0.391 120.175 120.500 0.110 0.000 2.711 213 R HA 0.631 4.971 4.340 0.000 0.000 0.284 213 R C -0.369 175.943 176.300 0.020 0.000 0.968 213 R CA -0.542 55.600 56.100 0.070 0.000 0.924 213 R CB 2.195 32.476 30.300 -0.031 0.000 1.162 213 R HN 0.636 nan 8.270 nan 0.000 0.465 214 A N 3.420 126.230 122.820 -0.017 0.000 2.342 214 A HA 0.681 5.001 4.320 0.000 0.000 0.323 214 A C -0.986 176.487 177.584 -0.185 0.000 1.125 214 A CA -0.696 51.248 52.037 -0.155 0.000 0.785 214 A CB 0.854 19.675 19.000 -0.298 0.000 1.221 214 A HN 0.589 nan 8.150 nan 0.000 0.463 215 L N 3.088 124.179 121.223 -0.220 0.000 2.415 215 L HA 0.424 4.764 4.340 0.000 0.000 0.268 215 L C -1.518 175.233 176.870 -0.198 0.000 0.984 215 L CA -0.585 54.137 54.840 -0.197 0.000 0.853 215 L CB 1.517 43.476 42.059 -0.167 0.000 1.215 215 L HN 0.443 nan 8.230 nan 0.000 0.419 216 L N 2.655 123.752 121.223 -0.210 0.000 2.325 216 L HA 0.758 5.098 4.340 0.000 0.000 0.281 216 L C 0.146 176.905 176.870 -0.185 0.000 1.004 216 L CA 0.227 54.852 54.840 -0.357 0.000 0.823 216 L CB 1.780 43.488 42.059 -0.585 0.000 1.236 216 L HN 0.553 nan 8.230 nan 0.000 0.415 217 T N 0.732 115.279 114.554 -0.013 0.000 2.618 217 T HA 0.612 4.962 4.350 0.000 0.000 0.286 217 T C 0.515 175.368 174.700 0.255 0.000 1.027 217 T CA 0.161 62.323 62.100 0.104 0.000 1.063 217 T CB 1.357 70.244 68.868 0.031 0.000 1.440 217 T HN 0.903 nan 8.240 nan 0.000 0.505 218 G N 0.782 109.686 108.800 0.173 0.000 2.148 218 G HA2 -0.178 3.783 3.960 0.000 0.000 0.254 218 G HA3 -0.178 3.783 3.960 0.000 0.000 0.254 218 G C 0.081 175.262 174.900 0.468 0.000 0.981 218 G CA 0.429 45.646 45.100 0.194 0.000 0.670 218 G HN 0.769 nan 8.290 nan 0.000 0.528 219 I N 1.508 122.357 120.570 0.466 0.000 2.304 219 I HA 0.268 4.438 4.170 0.000 0.000 0.291 219 I C 0.557 176.883 176.117 0.350 0.000 1.018 219 I CA -1.163 60.369 61.300 0.387 0.000 1.260 219 I CB 1.029 39.185 38.000 0.260 0.000 1.390 219 I HN -0.141 nan 8.210 nan 0.000 0.475 220 L N 7.744 129.082 121.223 0.191 0.000 2.455 220 L HA 0.008 4.348 4.340 0.000 0.000 0.272 220 L C 1.798 178.640 176.870 -0.047 0.000 1.174 220 L CA 0.461 55.231 54.840 -0.117 0.000 0.869 220 L CB 0.559 42.507 42.059 -0.185 0.000 1.130 220 L HN 0.699 nan 8.230 nan 0.000 0.474 221 K N 1.566 121.905 120.400 -0.102 0.000 2.160 221 K HA -0.199 4.121 4.320 0.000 0.000 0.206 221 K C 0.441 177.021 176.600 -0.034 0.000 1.047 221 K CA 1.781 58.042 56.287 -0.044 0.000 0.930 221 K CB 0.085 32.549 32.500 -0.061 0.000 0.720 221 K HN 0.492 nan 8.250 nan 0.000 0.450 222 D N 0.326 120.689 120.400 -0.061 0.000 2.347 222 D HA -0.025 4.616 4.640 0.000 0.000 0.215 222 D C 1.308 177.602 176.300 -0.010 0.000 0.976 222 D CA 0.515 54.492 54.000 -0.039 0.000 0.884 222 D CB 0.206 40.971 40.800 -0.059 0.000 0.915 222 D HN 0.172 nan 8.370 nan 0.000 0.526 223 R N 0.060 120.565 120.500 0.008 0.000 2.432 223 R HA 0.332 4.673 4.340 0.000 0.000 0.260 223 R C 1.520 177.853 176.300 0.055 0.000 0.935 223 R CA -0.042 56.080 56.100 0.038 0.000 1.080 223 R CB 0.108 30.445 30.300 0.062 0.000 1.155 223 R HN 0.015 nan 8.270 nan 0.000 0.531 224 A N 2.243 125.093 122.820 0.049 0.000 1.940 224 A HA -0.076 4.244 4.320 0.000 0.000 0.219 224 A C -0.611 177.010 177.584 0.062 0.000 1.176 224 A CA 1.122 53.198 52.037 0.064 0.000 0.631 224 A CB -1.041 17.991 19.000 0.054 0.000 0.814 224 A HN 0.129 nan 8.150 nan 0.000 0.446 225 P HA -0.181 nan 4.420 nan 0.000 0.216 225 P C 1.650 178.974 177.300 0.039 0.000 1.153 225 P CA 0.993 64.118 63.100 0.042 0.000 0.858 225 P CB -0.101 31.617 31.700 0.029 0.000 0.789 226 L N -0.567 120.678 121.223 0.038 0.000 1.990 226 L HA -0.202 4.138 4.340 0.000 0.000 0.213 226 L C 2.189 179.074 176.870 0.025 0.000 1.072 226 L CA 1.994 56.852 54.840 0.031 0.000 0.755 226 L CB -1.049 41.033 42.059 0.038 0.000 0.889 226 L HN -0.172 nan 8.230 nan 0.000 0.432 227 V N -0.447 119.493 119.914 0.042 0.000 2.358 227 V HA -0.239 3.881 4.120 0.000 0.000 0.246 227 V C 2.634 178.727 176.094 -0.001 0.000 1.047 227 V CA 1.917 64.231 62.300 0.024 0.000 1.035 227 V CB -0.779 31.082 31.823 0.065 0.000 0.658 227 V HN 0.435 nan 8.190 nan 0.000 0.452 228 R N -0.029 120.513 120.500 0.070 0.000 2.083 228 R HA -0.214 4.127 4.340 0.000 0.000 0.237 228 R C 2.369 178.695 176.300 0.044 0.000 1.137 228 R CA 1.900 58.069 56.100 0.114 0.000 0.951 228 R CB -0.379 29.994 30.300 0.122 0.000 0.851 228 R HN 0.606 nan 8.270 nan 0.000 0.434 229 E N 0.563 120.780 120.200 0.028 0.000 2.023 229 E HA -0.225 4.125 4.350 0.000 0.000 0.196 229 E C 2.068 178.662 176.600 -0.011 0.000 1.003 229 E CA 1.399 57.807 56.400 0.015 0.000 0.809 229 E CB -0.106 29.603 29.700 0.014 0.000 0.755 229 E HN 0.363 nan 8.360 nan 0.000 0.449 230 A N 0.760 123.561 122.820 -0.032 0.000 1.917 230 A HA -0.238 4.082 4.320 0.000 0.000 0.219 230 A C 2.142 179.676 177.584 -0.084 0.000 1.182 230 A CA 1.951 53.954 52.037 -0.058 0.000 0.633 230 A CB -0.445 18.510 19.000 -0.075 0.000 0.819 230 A HN 0.277 nan 8.150 nan 0.000 0.448 231 M N -0.878 118.614 119.600 -0.180 0.000 2.200 231 M HA 0.013 4.493 4.480 0.000 0.000 0.265 231 M C 2.499 178.769 176.300 -0.050 0.000 1.066 231 M CA 1.354 56.468 55.300 -0.310 0.000 1.127 231 M CB -1.481 30.465 32.600 -1.090 0.000 1.379 231 M HN 0.487 nan 8.290 nan 0.000 0.420 232 A N 0.314 123.130 122.820 -0.006 0.000 1.933 232 A HA 0.008 4.328 4.320 0.000 0.000 0.218 232 A C 2.382 180.001 177.584 0.058 0.000 1.175 232 A CA 1.880 53.959 52.037 0.071 0.000 0.628 232 A CB -1.358 17.685 19.000 0.072 0.000 0.814 232 A HN 0.507 nan 8.150 nan 0.000 0.444 233 G N -0.898 107.921 108.800 0.033 0.000 2.443 233 G HA2 0.132 4.092 3.960 0.000 0.000 0.219 233 G HA3 0.132 4.092 3.960 0.000 0.000 0.219 233 G C 1.368 176.287 174.900 0.032 0.000 1.131 233 G CA 0.990 46.105 45.100 0.025 0.000 0.775 233 G HN 0.810 nan 8.290 nan 0.000 0.547 234 A N -0.386 122.475 122.820 0.070 0.000 2.251 234 A HA 0.488 4.808 4.320 0.000 0.000 0.209 234 A C 1.882 179.483 177.584 0.028 0.000 1.187 234 A CA 1.188 53.282 52.037 0.095 0.000 0.823 234 A CB -0.376 18.753 19.000 0.214 0.000 0.846 234 A HN 1.505 nan 8.150 nan 0.000 0.486 235 G N -1.936 106.877 108.800 0.022 0.000 2.141 235 G HA2 -0.232 3.729 3.960 0.000 0.000 0.231 235 G HA3 -0.232 3.729 3.960 0.000 0.000 0.231 235 G C -0.071 174.767 174.900 -0.104 0.000 0.984 235 G CA -0.042 45.021 45.100 -0.062 0.000 0.660 235 G HN 0.296 nan 8.290 nan 0.000 0.525 236 F N 0.968 120.920 119.950 0.003 0.000 2.375 236 F HA 0.616 5.143 4.527 0.000 0.000 0.333 236 F C 1.404 177.278 175.800 0.124 0.000 1.104 236 F CA -0.408 57.622 58.000 0.050 0.000 1.149 236 F CB 0.812 39.794 39.000 -0.029 0.000 1.190 236 F HN -0.040 nan 8.300 nan 0.000 0.533 237 R N 3.133 123.841 120.500 0.348 0.000 2.297 237 R HA 0.351 4.691 4.340 0.000 0.000 0.308 237 R C -2.623 173.873 176.300 0.327 0.000 1.029 237 R CA -1.809 54.448 56.100 0.261 0.000 0.929 237 R CB 0.578 30.969 30.300 0.151 0.000 1.046 237 R HN 0.245 nan 8.270 nan 0.000 0.461 238 P HA 0.077 nan 4.420 nan 0.000 0.275 238 P C -0.140 177.126 177.300 -0.058 0.000 1.227 238 P CA -0.062 63.038 63.100 -0.000 0.000 0.781 238 P CB 0.881 32.591 31.700 0.016 0.000 0.906 239 L N 0.958 122.071 121.223 -0.183 0.000 2.985 239 L HA 0.327 4.667 4.340 0.000 0.000 0.177 239 L C 1.052 177.878 176.870 -0.073 0.000 1.387 239 L CA 0.236 55.032 54.840 -0.074 0.000 0.982 239 L CB -0.209 41.826 42.059 -0.039 0.000 1.376 239 L HN 0.414 nan 8.230 nan 0.000 0.603 240 E N 0.593 120.738 120.200 -0.092 0.000 2.416 240 E HA 0.394 4.744 4.350 0.000 0.000 0.273 240 E C -1.567 174.971 176.600 -0.103 0.000 0.935 240 E CA -0.601 55.764 56.400 -0.060 0.000 0.784 240 E CB 2.404 32.108 29.700 0.006 0.000 1.301 240 E HN 0.232 nan 8.360 nan 0.000 0.454 241 E N 0.115 120.273 120.200 -0.070 0.000 2.244 241 E HA 0.746 5.096 4.350 0.000 0.000 0.266 241 E C -1.048 175.540 176.600 -0.021 0.000 0.914 241 E CA -1.317 55.045 56.400 -0.063 0.000 0.794 241 E CB 2.139 31.806 29.700 -0.054 0.000 1.210 241 E HN 0.645 nan 8.360 nan 0.000 0.414 242 A N 0.869 123.686 122.820 -0.005 0.000 2.454 242 A HA 0.856 5.176 4.320 0.000 0.000 0.302 242 A C -1.448 176.155 177.584 0.033 0.000 1.079 242 A CA -0.502 51.544 52.037 0.015 0.000 0.731 242 A CB 1.846 20.859 19.000 0.021 0.000 1.299 242 A HN 0.591 nan 8.150 nan 0.000 0.413 243 A N 0.565 123.410 122.820 0.041 0.000 2.475 243 A HA 0.819 5.139 4.320 0.000 0.000 0.301 243 A C -0.881 176.748 177.584 0.075 0.000 1.059 243 A CA -0.363 51.711 52.037 0.063 0.000 0.710 243 A CB 1.478 20.504 19.000 0.043 0.000 1.288 243 A HN 0.827 nan 8.150 nan 0.000 0.408 244 E N 1.218 121.490 120.200 0.119 0.000 2.294 244 E HA 0.477 4.827 4.350 0.000 0.000 0.272 244 E C 0.593 177.301 176.600 0.181 0.000 0.896 244 E CA 0.353 56.828 56.400 0.126 0.000 0.802 244 E CB 1.385 31.155 29.700 0.117 0.000 1.267 244 E HN 1.932 nan 8.360 nan 0.000 0.406 245 G N 4.228 113.094 108.800 0.111 0.000 2.591 245 G HA2 -0.335 3.625 3.960 0.000 0.000 0.298 245 G HA3 -0.335 3.625 3.960 0.000 0.000 0.298 245 G C 0.583 175.474 174.900 -0.015 0.000 1.195 245 G CA 0.379 45.526 45.100 0.079 0.000 0.989 245 G HN 0.601 nan 8.290 nan 0.000 0.551 246 E N 0.828 120.924 120.200 -0.174 0.000 2.465 246 E HA 0.180 4.530 4.350 0.000 0.000 0.191 246 E C -0.203 176.055 176.600 -0.569 0.000 1.053 246 E CA 0.129 56.268 56.400 -0.435 0.000 0.869 246 E CB 0.126 29.470 29.700 -0.592 0.000 0.977 246 E HN 0.388 nan 8.360 nan 0.000 0.483 247 W N 0.454 121.767 121.300 0.023 0.000 2.666 247 W HA 0.381 5.042 4.660 0.000 0.000 0.334 247 W C 0.072 176.603 176.519 0.020 0.000 1.051 247 W CA -0.967 56.395 57.345 0.028 0.000 1.224 247 W CB 1.167 30.642 29.460 0.026 0.000 1.405 247 W HN -0.314 nan 8.180 nan 0.000 0.513 248 V N 1.134 121.207 119.914 0.265 0.000 3.126 248 V HA 0.808 4.928 4.120 0.000 0.000 0.314 248 V C -1.523 174.645 176.094 0.124 0.000 1.138 248 V CA -1.524 60.864 62.300 0.146 0.000 1.034 248 V CB 1.854 33.727 31.823 0.083 0.000 1.075 248 V HN 0.599 nan 8.190 nan 0.000 0.442 249 L N 2.229 123.487 121.223 0.058 0.000 2.381 249 L HA 0.731 5.071 4.340 0.000 0.000 0.274 249 L C -1.461 175.386 176.870 -0.039 0.000 0.988 249 L CA -0.519 54.327 54.840 0.011 0.000 0.824 249 L CB 1.574 43.635 42.059 0.002 0.000 1.263 249 L HN 0.772 nan 8.230 nan 0.000 0.410 250 L N 5.316 126.494 121.223 -0.074 0.000 2.333 250 L HA 0.841 5.181 4.340 0.000 0.000 0.280 250 L C -0.220 176.477 176.870 -0.290 0.000 1.004 250 L CA -0.620 54.116 54.840 -0.174 0.000 0.820 250 L CB 1.780 43.825 42.059 -0.022 0.000 1.247 250 L HN 0.709 nan 8.230 nan 0.000 0.416 251 A N 3.152 125.678 122.820 -0.490 0.000 2.330 251 A HA 0.854 5.174 4.320 0.000 0.000 0.327 251 A C -1.513 175.675 177.584 -0.660 0.000 1.155 251 A CA -0.310 51.468 52.037 -0.431 0.000 0.803 251 A CB 0.792 19.602 19.000 -0.318 0.000 1.208 251 A HN 0.600 nan 8.150 nan 0.000 0.477 252 Y N -0.014 120.198 120.300 -0.147 0.000 2.581 252 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 252 Y C 0.654 176.620 175.900 0.110 0.000 1.036 252 Y CA -0.510 57.579 58.100 -0.017 0.000 1.042 252 Y CB 2.663 41.043 38.460 -0.133 0.000 1.289 252 Y HN 0.869 nan 8.280 nan 0.000 0.471 253 G N 1.221 110.262 108.800 0.401 0.000 2.530 253 G HA2 0.643 4.603 3.960 0.000 0.000 0.316 253 G HA3 0.643 4.603 3.960 0.000 0.000 0.316 253 G C -1.173 173.905 174.900 0.297 0.000 1.298 253 G CA -0.966 44.306 45.100 0.286 0.000 0.948 253 G HN 0.661 nan 8.290 nan 0.000 0.486 254 R N 0.000 120.588 120.500 0.147 0.000 2.786 254 R HA 0.000 4.340 4.340 0.000 0.000 0.208 254 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 254 R CB 0.000 30.027 30.300 -0.455 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535