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 3mc1_1_B DATA FIRST_RESID 2 DATA SEQUENCE YNYVLFDLDG TLTDSAEGIT KSVKYSLNKF DIQVEDLSSL NKFVGPPLKT DATA SEQUENCE SFXEYYNFDE ETATVAIDYY RDYFKAKGXF ENKVYDGIEA LLSSLKDYGF DATA SEQUENCE HLVVATSKPT VFSKQILEHF KLAFYFDAIV GSSLDGKLST KEDVIRYAXE DATA SEQUENCE SLNIKSDDAI XIGDREYDVI GALKNNLPSI GVTYGFGSYE ELKNAGANYI DATA SEQUENCE VNSVDELHKK ILELR 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 176.014 175.900 0.191 0.000 1.272 2 Y CA 0.000 58.211 58.100 0.185 0.000 1.940 2 Y CB 0.000 38.592 38.460 0.219 0.000 1.050 3 N N 0.268 119.094 118.700 0.209 0.000 2.257 3 N HA 0.117 4.858 4.740 0.002 0.000 0.200 3 N C -0.931 174.642 175.510 0.105 0.000 1.163 3 N CA 0.495 53.593 53.050 0.080 0.000 0.891 3 N CB 1.458 39.951 38.487 0.010 0.000 1.067 3 N HN 0.634 nan 8.380 nan 0.000 0.497 4 Y N 0.565 121.054 120.300 0.314 0.000 2.377 4 Y HA 0.469 5.020 4.550 0.001 0.000 0.339 4 Y C -0.086 175.929 175.900 0.192 0.000 1.011 4 Y CA -0.729 57.541 58.100 0.283 0.000 1.093 4 Y CB 2.012 40.588 38.460 0.192 0.000 1.201 4 Y HN -0.362 nan 8.280 nan 0.000 0.455 5 V N 5.410 125.500 119.914 0.293 0.000 2.409 5 V HA 0.324 4.445 4.120 0.002 0.000 0.290 5 V C -0.845 175.286 176.094 0.062 0.000 1.017 5 V CA -0.747 61.563 62.300 0.017 0.000 0.841 5 V CB 1.210 32.912 31.823 -0.202 0.000 1.003 5 V HN 0.467 nan 8.190 nan 0.000 0.426 6 L N 5.504 126.708 121.223 -0.032 0.000 2.334 6 L HA 0.633 4.974 4.340 0.002 0.000 0.277 6 L C -0.524 176.278 176.870 -0.113 0.000 1.075 6 L CA 0.312 55.197 54.840 0.076 0.000 0.804 6 L CB 0.922 43.028 42.059 0.079 0.000 1.174 6 L HN 0.417 nan 8.230 nan 0.000 0.438 7 F N 0.499 120.520 119.950 0.120 0.000 2.551 7 F HA 0.370 4.898 4.527 0.002 0.000 0.316 7 F C 0.296 176.130 175.800 0.057 0.000 1.089 7 F CA -0.965 57.094 58.000 0.098 0.000 0.915 7 F CB 1.769 40.861 39.000 0.153 0.000 1.186 7 F HN 0.394 nan 8.300 nan 0.000 0.456 8 D N 1.034 121.587 120.400 0.255 0.000 2.411 8 D HA 0.227 4.868 4.640 0.002 0.000 0.251 8 D C 0.298 176.720 176.300 0.203 0.000 1.201 8 D CA -0.155 53.953 54.000 0.180 0.000 0.996 8 D CB 1.336 42.227 40.800 0.152 0.000 1.101 8 D HN 0.400 nan 8.370 nan 0.000 0.504 9 L N 0.720 122.044 121.223 0.169 0.000 2.327 9 L HA 0.287 4.628 4.340 0.002 0.000 0.192 9 L C -0.206 176.807 176.870 0.238 0.000 1.158 9 L CA 0.796 55.741 54.840 0.175 0.000 0.813 9 L CB -0.593 41.554 42.059 0.147 0.000 1.021 9 L HN 0.328 nan 8.230 nan 0.000 0.481 10 D N 0.861 121.410 120.400 0.248 0.000 2.458 10 D HA 0.332 4.973 4.640 0.002 0.000 0.243 10 D C 1.098 177.642 176.300 0.408 0.000 1.146 10 D CA 1.226 55.417 54.000 0.319 0.000 0.877 10 D CB 0.552 41.515 40.800 0.272 0.000 1.176 10 D HN 0.677 nan 8.370 nan 0.000 0.461 11 G N 2.117 111.258 108.800 0.568 0.000 2.184 11 G HA2 -0.324 3.637 3.960 0.002 0.000 0.264 11 G HA3 -0.324 3.637 3.960 0.002 0.000 0.264 11 G C 1.000 176.059 174.900 0.266 0.000 0.975 11 G CA 0.853 46.236 45.100 0.472 0.000 0.642 11 G HN 0.558 nan 8.290 nan 0.000 0.536 12 T N -0.954 113.831 114.554 0.385 0.000 3.176 12 T HA 0.328 4.679 4.350 0.002 0.000 0.259 12 T C 2.162 177.172 174.700 0.516 0.000 0.978 12 T CA 0.840 63.115 62.100 0.292 0.000 1.050 12 T CB 0.131 69.145 68.868 0.243 0.000 1.136 12 T HN 0.153 nan 8.240 nan 0.000 0.465 13 L N 1.355 122.838 121.223 0.434 0.000 2.388 13 L HA 0.314 4.655 4.340 0.002 0.000 0.209 13 L C 0.891 177.896 176.870 0.226 0.000 1.061 13 L CA 0.455 55.483 54.840 0.314 0.000 0.834 13 L CB 0.294 42.451 42.059 0.164 0.000 1.029 13 L HN 0.298 nan 8.230 nan 0.000 0.473 14 T N -3.901 110.743 114.554 0.151 0.000 2.893 14 T HA 0.308 4.659 4.350 0.002 0.000 0.293 14 T C -0.947 173.598 174.700 -0.258 0.000 1.027 14 T CA -0.731 61.270 62.100 -0.165 0.000 0.988 14 T CB 2.518 71.386 68.868 -0.000 0.000 1.043 14 T HN -0.114 nan 8.240 nan 0.000 0.461 15 D N 1.971 121.998 120.400 -0.623 0.000 2.468 15 D HA 0.280 4.921 4.640 0.002 0.000 0.218 15 D C 1.000 177.355 176.300 0.092 0.000 1.155 15 D CA -0.536 53.328 54.000 -0.228 0.000 0.924 15 D CB 0.317 40.900 40.800 -0.361 0.000 1.029 15 D HN 0.586 nan 8.370 nan 0.000 0.515 16 S N 1.728 117.573 115.700 0.241 0.000 2.554 16 S HA 0.264 4.735 4.470 0.002 0.000 0.226 16 S C 1.858 176.527 174.600 0.116 0.000 0.980 16 S CA 0.036 58.351 58.200 0.191 0.000 0.939 16 S CB 0.629 63.971 63.200 0.236 0.000 0.832 16 S HN 0.347 nan 8.310 nan 0.000 0.486 17 A N 2.480 125.323 122.820 0.038 0.000 1.948 17 A HA -0.192 4.129 4.320 0.002 0.000 0.220 17 A C 2.121 179.685 177.584 -0.034 0.000 1.177 17 A CA 1.823 53.746 52.037 -0.191 0.000 0.636 17 A CB -0.755 18.013 19.000 -0.387 0.000 0.815 17 A HN 0.704 nan 8.150 nan 0.000 0.449 18 E N -0.592 119.637 120.200 0.049 0.000 2.023 18 E HA -0.135 4.216 4.350 0.002 0.000 0.196 18 E C 2.106 178.740 176.600 0.056 0.000 1.003 18 E CA 1.298 57.729 56.400 0.051 0.000 0.809 18 E CB -0.546 29.197 29.700 0.073 0.000 0.755 18 E HN 0.463 nan 8.360 nan 0.000 0.449 19 G N 0.935 109.785 108.800 0.084 0.000 2.422 19 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 19 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 19 G C 1.604 176.599 174.900 0.159 0.000 1.146 19 G CA 0.864 46.030 45.100 0.111 0.000 0.769 19 G HN 0.270 nan 8.290 nan 0.000 0.547 20 I N 1.428 122.096 120.570 0.163 0.000 2.163 20 I HA -0.155 4.016 4.170 0.002 0.000 0.240 20 I C 3.238 179.381 176.117 0.044 0.000 1.081 20 I CA 1.741 63.142 61.300 0.167 0.000 1.353 20 I CB -0.589 37.505 38.000 0.156 0.000 1.054 20 I HN 0.302 nan 8.210 nan 0.000 0.407 21 T N -1.239 113.299 114.554 -0.027 0.000 2.833 21 T HA -0.160 4.191 4.350 0.002 0.000 0.269 21 T C 1.785 176.402 174.700 -0.138 0.000 1.054 21 T CA 1.032 63.074 62.100 -0.097 0.000 1.135 21 T CB -0.320 68.494 68.868 -0.089 0.000 0.869 21 T HN 0.284 nan 8.240 nan 0.000 0.466 22 K N 0.905 121.216 120.400 -0.149 0.000 2.217 22 K HA 0.120 4.441 4.320 0.002 0.000 0.202 22 K C 2.699 178.946 176.600 -0.589 0.000 1.051 22 K CA 1.015 57.105 56.287 -0.329 0.000 0.952 22 K CB -0.056 32.275 32.500 -0.283 0.000 0.736 22 K HN 0.285 nan 8.250 nan 0.000 0.453 23 S N 0.557 116.038 115.700 -0.365 0.000 2.387 23 S HA -0.069 4.402 4.470 0.002 0.000 0.226 23 S C 2.021 176.595 174.600 -0.044 0.000 1.026 23 S CA 0.773 58.784 58.200 -0.314 0.000 0.972 23 S CB 0.009 62.818 63.200 -0.652 0.000 0.814 23 S HN 0.022 nan 8.310 nan 0.000 0.477 24 V N 2.257 122.178 119.914 0.010 0.000 2.427 24 V HA -0.147 3.974 4.120 0.002 0.000 0.248 24 V C 2.390 178.475 176.094 -0.015 0.000 1.051 24 V CA 1.646 63.975 62.300 0.048 0.000 1.048 24 V CB -0.505 31.052 31.823 -0.444 0.000 0.666 24 V HN 0.444 nan 8.190 nan 0.000 0.456 25 K N -0.479 119.855 120.400 -0.109 0.000 2.025 25 K HA -0.243 4.078 4.320 0.002 0.000 0.207 25 K C 2.306 178.863 176.600 -0.072 0.000 1.049 25 K CA 1.849 58.075 56.287 -0.102 0.000 0.933 25 K CB -0.383 32.039 32.500 -0.129 0.000 0.714 25 K HN 0.470 nan 8.250 nan 0.000 0.438 26 Y N 1.399 121.566 120.300 -0.221 0.000 2.151 26 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 26 Y C 2.619 178.465 175.900 -0.088 0.000 1.166 26 Y CA 2.100 60.089 58.100 -0.185 0.000 1.163 26 Y CB -0.677 37.637 38.460 -0.242 0.000 0.974 26 Y HN 0.154 nan 8.280 nan 0.000 0.511 27 S N -0.225 115.487 115.700 0.019 0.000 2.338 27 S HA -0.171 4.300 4.470 0.002 0.000 0.218 27 S C 2.101 176.713 174.600 0.019 0.000 1.032 27 S CA 1.553 59.790 58.200 0.062 0.000 0.999 27 S CB -0.705 62.777 63.200 0.471 0.000 0.905 27 S HN 0.526 nan 8.310 nan 0.000 0.439 28 L N 1.880 123.184 121.223 0.135 0.000 2.043 28 L HA -0.179 4.163 4.340 0.002 0.000 0.212 28 L C 2.261 179.132 176.870 0.003 0.000 1.075 28 L CA 1.342 56.256 54.840 0.124 0.000 0.752 28 L CB -0.845 41.159 42.059 -0.092 0.000 0.891 28 L HN 0.334 nan 8.230 nan 0.000 0.432 29 N N -0.121 118.489 118.700 -0.150 0.000 2.348 29 N HA -0.152 4.590 4.740 0.002 0.000 0.185 29 N C 1.590 176.893 175.510 -0.344 0.000 1.019 29 N CA 0.937 53.861 53.050 -0.209 0.000 0.880 29 N CB -0.169 38.182 38.487 -0.227 0.000 0.965 29 N HN 0.270 nan 8.380 nan 0.000 0.437 30 K N -0.148 119.901 120.400 -0.586 0.000 2.432 30 K HA 0.056 4.377 4.320 0.002 0.000 0.196 30 K C 0.298 176.375 176.600 -0.873 0.000 1.038 30 K CA 0.335 56.066 56.287 -0.928 0.000 0.986 30 K CB -0.047 31.423 32.500 -1.717 0.000 0.782 30 K HN 0.232 nan 8.250 nan 0.000 0.485 31 F N 0.773 120.584 119.950 -0.232 0.000 2.708 31 F HA 0.179 4.707 4.527 0.002 0.000 0.300 31 F C 0.288 176.049 175.800 -0.065 0.000 1.118 31 F CA -0.843 57.085 58.000 -0.119 0.000 1.307 31 F CB 0.068 39.048 39.000 -0.033 0.000 0.986 31 F HN 0.007 nan 8.300 nan 0.000 0.522 32 D N 1.683 122.077 120.400 -0.012 0.000 2.751 32 D HA -0.222 4.419 4.640 0.002 0.000 0.233 32 D C -0.165 176.160 176.300 0.043 0.000 1.149 32 D CA 0.623 54.621 54.000 -0.003 0.000 0.682 32 D CB -0.666 40.139 40.800 0.009 0.000 1.068 32 D HN 0.259 nan 8.370 nan 0.000 0.429 33 I N 1.901 122.501 120.570 0.050 0.000 2.354 33 I HA 0.100 4.271 4.170 0.002 0.000 0.286 33 I C 0.542 176.667 176.117 0.014 0.000 1.007 33 I CA -0.749 60.583 61.300 0.053 0.000 1.167 33 I CB 1.451 39.471 38.000 0.033 0.000 1.320 33 I HN -0.193 nan 8.210 nan 0.000 0.458 34 Q N 5.371 125.186 119.800 0.024 0.000 2.299 34 Q HA 0.414 4.755 4.340 0.002 0.000 0.246 34 Q C -0.476 175.539 176.000 0.025 0.000 0.935 34 Q CA -0.480 55.328 55.803 0.009 0.000 0.887 34 Q CB 2.147 30.892 28.738 0.011 0.000 1.223 34 Q HN 0.373 nan 8.270 nan 0.000 0.439 35 V N 2.475 122.393 119.914 0.007 0.000 2.350 35 V HA 0.072 4.193 4.120 0.002 0.000 0.285 35 V C 1.208 177.308 176.094 0.009 0.000 1.014 35 V CA -0.633 61.676 62.300 0.016 0.000 0.831 35 V CB 0.905 32.722 31.823 -0.010 0.000 1.000 35 V HN 0.804 nan 8.190 nan 0.000 0.433 36 E N 4.127 124.338 120.200 0.019 0.000 1.987 36 E HA -0.178 4.173 4.350 0.002 0.000 0.214 36 E C 0.312 176.916 176.600 0.007 0.000 1.012 36 E CA 1.512 57.920 56.400 0.014 0.000 0.881 36 E CB -0.053 29.657 29.700 0.017 0.000 0.806 36 E HN 0.777 nan 8.360 nan 0.000 0.516 37 D N -0.247 120.157 120.400 0.007 0.000 2.481 37 D HA 0.102 4.743 4.640 0.002 0.000 0.244 37 D C 1.016 177.315 176.300 -0.002 0.000 1.057 37 D CA -0.540 53.462 54.000 0.004 0.000 0.848 37 D CB 2.041 42.847 40.800 0.011 0.000 1.388 37 D HN 0.243 nan 8.370 nan 0.000 0.475 38 L N 1.851 123.069 121.223 -0.009 0.000 2.129 38 L HA -0.249 4.092 4.340 0.002 0.000 0.212 38 L C 2.623 179.484 176.870 -0.016 0.000 1.087 38 L CA 1.809 56.635 54.840 -0.023 0.000 0.757 38 L CB -0.601 41.443 42.059 -0.025 0.000 0.896 38 L HN 0.573 nan 8.230 nan 0.000 0.434 39 S N -0.664 115.040 115.700 0.007 0.000 2.440 39 S HA -0.182 4.289 4.470 0.002 0.000 0.238 39 S C 2.061 176.667 174.600 0.011 0.000 1.010 39 S CA 1.184 59.397 58.200 0.022 0.000 0.972 39 S CB -0.565 62.662 63.200 0.045 0.000 0.774 39 S HN 0.579 nan 8.310 nan 0.000 0.501 40 S N 1.452 117.151 115.700 -0.001 0.000 2.481 40 S HA 0.173 4.644 4.470 0.002 0.000 0.231 40 S C 1.461 176.048 174.600 -0.022 0.000 0.996 40 S CA 0.463 58.656 58.200 -0.013 0.000 0.942 40 S CB -0.688 62.507 63.200 -0.008 0.000 0.768 40 S HN 0.614 nan 8.310 nan 0.000 0.520 41 L N 0.816 122.027 121.223 -0.019 0.000 2.628 41 L HA 0.315 4.656 4.340 0.002 0.000 0.229 41 L C 1.383 178.271 176.870 0.031 0.000 1.137 41 L CA -0.189 54.647 54.840 -0.006 0.000 0.909 41 L CB -0.506 41.463 42.059 -0.151 0.000 1.137 41 L HN 0.161 nan 8.230 nan 0.000 0.470 42 N N 1.677 120.370 118.700 -0.011 0.000 2.364 42 N HA -0.174 4.567 4.740 0.002 0.000 0.183 42 N C 1.788 177.297 175.510 -0.002 0.000 1.022 42 N CA 0.978 53.994 53.050 -0.057 0.000 0.883 42 N CB -0.044 38.450 38.487 0.012 0.000 0.965 42 N HN 0.490 nan 8.380 nan 0.000 0.438 43 K N -0.794 119.614 120.400 0.012 0.000 2.360 43 K HA -0.064 4.258 4.320 0.002 0.000 0.201 43 K C 0.963 177.566 176.600 0.006 0.000 1.046 43 K CA 0.865 57.135 56.287 -0.028 0.000 0.945 43 K CB -0.357 31.974 32.500 -0.282 0.000 0.750 43 K HN 0.058 nan 8.250 nan 0.000 0.464 44 F N 1.954 121.830 119.950 -0.125 0.000 2.661 44 F HA 0.050 4.578 4.527 0.002 0.000 0.298 44 F C 0.605 176.349 175.800 -0.093 0.000 1.137 44 F CA -0.017 57.920 58.000 -0.104 0.000 1.454 44 F CB 0.318 39.230 39.000 -0.148 0.000 1.103 44 F HN -0.267 nan 8.300 nan 0.000 0.577 45 V N 0.683 120.634 119.914 0.062 0.000 2.397 45 V HA 0.476 4.597 4.120 0.002 0.000 0.262 45 V C 0.853 176.999 176.094 0.088 0.000 1.047 45 V CA 0.827 63.126 62.300 -0.002 0.000 1.003 45 V CB 0.016 31.662 31.823 -0.295 0.000 1.037 45 V HN 0.562 nan 8.190 nan 0.000 0.480 46 G N 6.206 115.050 108.800 0.073 0.000 3.038 46 G HA2 -0.095 3.866 3.960 0.002 0.000 0.197 46 G HA3 -0.095 3.866 3.960 0.002 0.000 0.197 46 G C -2.260 172.611 174.900 -0.048 0.000 1.925 46 G CA -0.093 45.059 45.100 0.088 0.000 1.405 46 G HN 0.630 nan 8.290 nan 0.000 0.524 47 P HA 0.450 nan 4.420 nan 0.000 0.274 47 P C -2.839 174.273 177.300 -0.312 0.000 1.256 47 P CA -0.945 61.851 63.100 -0.507 0.000 0.795 47 P CB 0.216 31.283 31.700 -1.055 0.000 1.038 48 P HA 0.120 nan 4.420 nan 0.000 0.268 48 P C 1.293 178.471 177.300 -0.204 0.000 1.205 48 P CA 0.116 63.097 63.100 -0.198 0.000 0.771 48 P CB 0.272 31.873 31.700 -0.165 0.000 0.858 49 L N 1.824 122.949 121.223 -0.164 0.000 2.042 49 L HA -0.234 4.107 4.340 0.002 0.000 0.210 49 L C 2.240 179.112 176.870 0.003 0.000 1.076 49 L CA 1.650 56.407 54.840 -0.138 0.000 0.749 49 L CB -0.596 41.384 42.059 -0.131 0.000 0.893 49 L HN 0.446 nan 8.230 nan 0.000 0.432 50 K N -0.126 120.301 120.400 0.044 0.000 2.001 50 K HA -0.240 4.081 4.320 0.002 0.000 0.214 50 K C 2.166 178.768 176.600 0.003 0.000 1.050 50 K CA 2.286 58.624 56.287 0.085 0.000 0.934 50 K CB -1.018 31.496 32.500 0.023 0.000 0.718 50 K HN 0.467 nan 8.250 nan 0.000 0.443 51 T N -0.534 113.953 114.554 -0.111 0.000 2.803 51 T HA -0.108 4.243 4.350 0.002 0.000 0.269 51 T C 2.160 176.677 174.700 -0.305 0.000 1.052 51 T CA 2.076 64.061 62.100 -0.191 0.000 1.136 51 T CB -0.086 68.640 68.868 -0.236 0.000 0.864 51 T HN 0.061 nan 8.240 nan 0.000 0.467 52 S N 0.507 115.995 115.700 -0.353 0.000 2.336 52 S HA 0.256 4.727 4.470 0.002 0.000 0.216 52 S C 0.630 175.052 174.600 -0.296 0.000 1.032 52 S CA 0.030 57.882 58.200 -0.581 0.000 0.973 52 S CB -0.457 62.129 63.200 -1.023 0.000 0.888 52 S HN 0.471 nan 8.310 nan 0.000 0.455 56 Y N -0.228 119.922 120.300 -0.249 0.000 2.333 56 Y HA -0.070 4.481 4.550 0.002 0.000 0.290 56 Y C 1.488 177.052 175.900 -0.560 0.000 1.144 56 Y CA 1.439 59.302 58.100 -0.395 0.000 1.228 56 Y CB -0.190 37.979 38.460 -0.486 0.000 0.985 56 Y HN 0.224 nan 8.280 nan 0.000 0.542 57 Y N -0.538 119.701 120.300 -0.102 0.000 2.612 57 Y HA 0.222 4.774 4.550 0.002 0.000 0.250 57 Y C 0.329 176.046 175.900 -0.304 0.000 1.175 57 Y CA -1.033 56.867 58.100 -0.333 0.000 1.205 57 Y CB -0.356 37.598 38.460 -0.844 0.000 1.201 57 Y HN 0.027 nan 8.280 nan 0.000 0.532 58 N N 0.329 119.003 118.700 -0.042 0.000 2.701 58 N HA -0.226 4.515 4.740 0.002 0.000 0.250 58 N C -0.778 174.842 175.510 0.183 0.000 1.046 58 N CA 0.873 53.948 53.050 0.042 0.000 0.733 58 N CB -1.320 37.194 38.487 0.046 0.000 0.973 58 N HN 0.139 nan 8.380 nan 0.000 0.541 59 F N 1.190 121.171 119.950 0.052 0.000 2.406 59 F HA 0.187 4.715 4.527 0.002 0.000 0.327 59 F C 1.439 177.223 175.800 -0.026 0.000 1.153 59 F CA -1.437 56.547 58.000 -0.027 0.000 1.218 59 F CB 0.457 39.413 39.000 -0.074 0.000 1.215 59 F HN 0.068 nan 8.300 nan 0.000 0.570 60 D N -1.051 119.427 120.400 0.130 0.000 2.277 60 D HA 0.195 4.836 4.640 0.002 0.000 0.250 60 D C 0.750 177.068 176.300 0.030 0.000 1.032 60 D CA -0.530 53.503 54.000 0.055 0.000 0.947 60 D CB 0.244 41.054 40.800 0.017 0.000 1.159 60 D HN 0.668 nan 8.370 nan 0.000 0.460 61 E N 0.004 120.215 120.200 0.019 0.000 2.279 61 E HA -0.351 4.001 4.350 0.002 0.000 0.205 61 E C 0.809 177.402 176.600 -0.012 0.000 1.028 61 E CA 1.390 57.795 56.400 0.008 0.000 0.830 61 E CB -0.192 29.507 29.700 -0.002 0.000 0.736 61 E HN 0.465 nan 8.360 nan 0.000 0.478 62 E N 0.091 120.271 120.200 -0.034 0.000 2.251 62 E HA 0.022 4.373 4.350 0.002 0.000 0.194 62 E C 2.047 178.583 176.600 -0.106 0.000 0.964 62 E CA 1.105 57.471 56.400 -0.056 0.000 0.868 62 E CB 0.067 29.740 29.700 -0.046 0.000 0.828 62 E HN 0.322 nan 8.360 nan 0.000 0.481 63 T N 1.429 115.876 114.554 -0.178 0.000 2.904 63 T HA -0.007 4.344 4.350 0.002 0.000 0.267 63 T C 1.979 176.395 174.700 -0.473 0.000 1.059 63 T CA 1.119 62.974 62.100 -0.407 0.000 1.137 63 T CB -0.041 68.406 68.868 -0.702 0.000 0.879 63 T HN 0.201 nan 8.240 nan 0.000 0.467 64 A N 1.578 124.281 122.820 -0.195 0.000 1.898 64 A HA -0.102 4.219 4.320 0.002 0.000 0.216 64 A C 2.541 180.093 177.584 -0.053 0.000 1.181 64 A CA 1.907 53.934 52.037 -0.017 0.000 0.620 64 A CB -1.229 17.866 19.000 0.158 0.000 0.819 64 A HN 0.446 nan 8.150 nan 0.000 0.442 65 T N -0.756 113.770 114.554 -0.046 0.000 2.708 65 T HA -0.141 4.211 4.350 0.002 0.000 0.266 65 T C 1.853 176.518 174.700 -0.057 0.000 1.037 65 T CA 1.600 63.681 62.100 -0.030 0.000 1.146 65 T CB -0.563 68.285 68.868 -0.033 0.000 0.865 65 T HN 0.229 nan 8.240 nan 0.000 0.435 66 V N 1.294 121.157 119.914 -0.085 0.000 2.626 66 V HA -0.008 4.113 4.120 0.002 0.000 0.252 66 V C 2.513 178.570 176.094 -0.063 0.000 1.067 66 V CA 1.628 63.859 62.300 -0.114 0.000 1.081 66 V CB -0.916 30.864 31.823 -0.071 0.000 0.686 66 V HN 0.504 nan 8.190 nan 0.000 0.468 67 A N 0.079 122.871 122.820 -0.046 0.000 1.898 67 A HA -0.104 4.217 4.320 0.002 0.000 0.216 67 A C 2.094 179.623 177.584 -0.092 0.000 1.181 67 A CA 1.933 53.905 52.037 -0.109 0.000 0.620 67 A CB -0.554 17.879 19.000 -0.945 0.000 0.819 67 A HN 0.569 nan 8.150 nan 0.000 0.442 68 I N -0.314 120.240 120.570 -0.026 0.000 2.361 68 I HA -0.227 3.944 4.170 0.002 0.000 0.251 68 I C 1.922 178.187 176.117 0.248 0.000 1.133 68 I CA 1.375 62.807 61.300 0.220 0.000 1.413 68 I CB -0.333 37.755 38.000 0.147 0.000 1.073 68 I HN 0.312 nan 8.210 nan 0.000 0.424 69 D N 0.076 120.534 120.400 0.096 0.000 2.149 69 D HA -0.166 4.475 4.640 0.002 0.000 0.201 69 D C 2.074 178.454 176.300 0.134 0.000 0.972 69 D CA 1.367 55.400 54.000 0.054 0.000 0.835 69 D CB 0.070 40.791 40.800 -0.132 0.000 0.966 69 D HN 0.295 nan 8.370 nan 0.000 0.476 70 Y N -0.084 120.352 120.300 0.226 0.000 2.200 70 Y HA -0.187 4.364 4.550 0.002 0.000 0.290 70 Y C 2.243 178.432 175.900 0.482 0.000 1.137 70 Y CA 0.629 58.901 58.100 0.286 0.000 1.163 70 Y CB -1.026 37.486 38.460 0.087 0.000 0.988 70 Y HN 0.094 nan 8.280 nan 0.000 0.518 71 Y N 1.105 121.695 120.300 0.483 0.000 2.081 71 Y HA -0.324 4.227 4.550 0.002 0.000 0.280 71 Y C 2.395 178.514 175.900 0.365 0.000 1.163 71 Y CA 1.990 60.355 58.100 0.441 0.000 1.135 71 Y CB -0.298 38.421 38.460 0.432 0.000 0.970 71 Y HN -0.062 nan 8.280 nan 0.000 0.498 72 R N 0.331 121.198 120.500 0.610 0.000 2.152 72 R HA -0.146 4.195 4.340 0.002 0.000 0.232 72 R C 1.759 178.207 176.300 0.246 0.000 1.117 72 R CA 1.216 57.577 56.100 0.436 0.000 0.981 72 R CB -0.319 30.263 30.300 0.470 0.000 0.870 72 R HN 0.501 nan 8.270 nan 0.000 0.451 73 D N 0.180 120.729 120.400 0.249 0.000 2.084 73 D HA -0.218 4.423 4.640 0.002 0.000 0.194 73 D C 1.668 177.944 176.300 -0.041 0.000 0.990 73 D CA 1.379 55.460 54.000 0.134 0.000 0.826 73 D CB -0.337 40.612 40.800 0.249 0.000 0.971 73 D HN 0.235 nan 8.370 nan 0.000 0.453 74 Y N 0.248 120.418 120.300 -0.218 0.000 2.200 74 Y HA -0.201 4.350 4.550 0.002 0.000 0.290 74 Y C 2.232 177.959 175.900 -0.288 0.000 1.137 74 Y CA 1.081 58.936 58.100 -0.409 0.000 1.163 74 Y CB -0.395 37.742 38.460 -0.538 0.000 0.988 74 Y HN -0.156 nan 8.280 nan 0.000 0.518 75 F N 1.374 121.162 119.950 -0.270 0.000 2.043 75 F HA -0.246 4.282 4.527 0.002 0.000 0.297 75 F C 2.222 177.712 175.800 -0.517 0.000 1.121 75 F CA 2.275 60.011 58.000 -0.440 0.000 1.199 75 F CB -0.449 38.229 39.000 -0.537 0.000 0.968 75 F HN -0.072 nan 8.300 nan 0.000 0.478 76 K N -0.306 119.904 120.400 -0.318 0.000 2.147 76 K HA -0.094 4.227 4.320 0.002 0.000 0.205 76 K C 2.201 178.565 176.600 -0.393 0.000 1.049 76 K CA 1.075 57.143 56.287 -0.364 0.000 0.936 76 K CB -0.441 32.002 32.500 -0.095 0.000 0.722 76 K HN 0.348 nan 8.250 nan 0.000 0.446 77 A N 0.880 123.465 122.820 -0.393 0.000 1.929 77 A HA -0.109 4.212 4.320 0.002 0.000 0.216 77 A C 1.979 179.261 177.584 -0.503 0.000 1.176 77 A CA 1.694 53.494 52.037 -0.394 0.000 0.628 77 A CB 0.073 18.844 19.000 -0.382 0.000 0.816 77 A HN 0.141 nan 8.150 nan 0.000 0.444 78 K N -2.741 117.209 120.400 -0.751 0.000 2.826 78 K HA 0.210 4.532 4.320 0.002 0.000 0.187 78 K C 1.063 177.266 176.600 -0.663 0.000 1.662 78 K CA 0.774 56.642 56.287 -0.697 0.000 1.307 78 K CB -0.375 31.643 32.500 -0.803 0.000 1.792 78 K HN 0.328 nan 8.250 nan 0.000 0.618 82 E N 2.125 122.335 120.200 0.017 0.000 2.028 82 E HA 0.312 4.663 4.350 0.002 0.000 0.275 82 E C -0.267 176.401 176.600 0.112 0.000 1.171 82 E CA -0.173 56.266 56.400 0.065 0.000 1.186 82 E CB 0.195 29.917 29.700 0.037 0.000 1.256 82 E HN 0.127 nan 8.360 nan 0.000 0.474 83 N N 2.508 121.334 118.700 0.209 0.000 2.710 83 N HA 0.253 4.994 4.740 0.002 0.000 0.257 83 N C -1.964 173.749 175.510 0.337 0.000 1.327 83 N CA -0.673 52.536 53.050 0.265 0.000 0.861 83 N CB 1.402 40.096 38.487 0.344 0.000 1.532 83 N HN 0.173 nan 8.380 nan 0.000 0.499 84 K N -0.155 120.294 120.400 0.081 0.000 2.568 84 K HA 0.500 4.821 4.320 0.002 0.000 0.273 84 K C -1.372 174.939 176.600 -0.481 0.000 0.951 84 K CA -0.866 55.317 56.287 -0.173 0.000 0.854 84 K CB 1.324 33.787 32.500 -0.062 0.000 1.424 84 K HN 0.103 nan 8.250 nan 0.000 0.427 85 V N 2.451 121.952 119.914 -0.688 0.000 2.614 85 V HA 0.091 4.212 4.120 0.002 0.000 0.291 85 V C -0.322 175.591 176.094 -0.301 0.000 1.049 85 V CA -0.342 61.643 62.300 -0.526 0.000 1.038 85 V CB -0.364 31.162 31.823 -0.494 0.000 0.980 85 V HN 0.532 nan 8.190 nan 0.000 0.481 86 Y N 2.028 122.259 120.300 -0.115 0.000 2.597 86 Y HA 0.054 4.605 4.550 0.002 0.000 0.336 86 Y C 0.874 176.688 175.900 -0.143 0.000 1.216 86 Y CA -0.172 57.862 58.100 -0.111 0.000 1.463 86 Y CB -0.031 38.356 38.460 -0.121 0.000 1.303 86 Y HN 0.746 nan 8.280 nan 0.000 0.576 87 D N 1.435 121.860 120.400 0.043 0.000 2.533 87 D HA 0.245 4.886 4.640 0.002 0.000 0.236 87 D C 1.054 177.321 176.300 -0.056 0.000 1.137 87 D CA 1.887 55.873 54.000 -0.022 0.000 0.867 87 D CB 0.229 41.016 40.800 -0.022 0.000 1.170 87 D HN 0.798 nan 8.370 nan 0.000 0.474 88 G N 3.556 112.321 108.800 -0.057 0.000 2.179 88 G HA2 -0.272 3.690 3.960 0.002 0.000 0.260 88 G HA3 -0.272 3.690 3.960 0.002 0.000 0.260 88 G C 1.127 175.968 174.900 -0.099 0.000 0.977 88 G CA 0.244 45.303 45.100 -0.069 0.000 0.641 88 G HN 0.503 nan 8.290 nan 0.000 0.533 89 I N 1.067 121.578 120.570 -0.097 0.000 2.202 89 I HA -0.078 4.093 4.170 0.002 0.000 0.242 89 I C 2.482 178.460 176.117 -0.231 0.000 1.091 89 I CA 2.254 63.475 61.300 -0.130 0.000 1.368 89 I CB -0.920 37.037 38.000 -0.072 0.000 1.058 89 I HN 0.581 nan 8.210 nan 0.000 0.410 90 E N 1.073 121.148 120.200 -0.207 0.000 2.110 90 E HA -0.206 4.145 4.350 0.002 0.000 0.193 90 E C 2.269 178.669 176.600 -0.334 0.000 0.988 90 E CA 1.449 57.663 56.400 -0.310 0.000 0.804 90 E CB 0.043 29.678 29.700 -0.108 0.000 0.745 90 E HN 0.418 nan 8.360 nan 0.000 0.458 91 A N 1.329 124.039 122.820 -0.184 0.000 1.902 91 A HA -0.167 4.154 4.320 0.002 0.000 0.217 91 A C 2.228 179.684 177.584 -0.213 0.000 1.181 91 A CA 1.364 53.323 52.037 -0.130 0.000 0.623 91 A CB -0.773 18.197 19.000 -0.050 0.000 0.818 91 A HN 0.464 nan 8.150 nan 0.000 0.443 92 L N -0.416 120.639 121.223 -0.279 0.000 2.017 92 L HA -0.162 4.179 4.340 0.002 0.000 0.208 92 L C 2.411 178.993 176.870 -0.480 0.000 1.073 92 L CA 1.581 56.156 54.840 -0.442 0.000 0.745 92 L CB -0.264 41.599 42.059 -0.325 0.000 0.894 92 L HN 0.433 nan 8.230 nan 0.000 0.432 93 L N -0.911 119.983 121.223 -0.548 0.000 2.017 93 L HA -0.220 4.121 4.340 0.002 0.000 0.208 93 L C 2.829 179.334 176.870 -0.609 0.000 1.073 93 L CA 1.479 55.890 54.840 -0.714 0.000 0.745 93 L CB -0.889 40.475 42.059 -1.158 0.000 0.894 93 L HN 0.336 nan 8.230 nan 0.000 0.432 94 S N -0.712 114.616 115.700 -0.621 0.000 2.359 94 S HA -0.252 4.219 4.470 0.002 0.000 0.224 94 S C 2.325 176.910 174.600 -0.025 0.000 1.035 94 S CA 1.928 60.032 58.200 -0.160 0.000 1.018 94 S CB -0.238 62.951 63.200 -0.018 0.000 0.876 94 S HN 0.448 nan 8.310 nan 0.000 0.448 95 S N 0.582 116.242 115.700 -0.067 0.000 2.356 95 S HA 0.012 4.483 4.470 0.002 0.000 0.223 95 S C 1.903 176.589 174.600 0.144 0.000 1.032 95 S CA 1.367 59.610 58.200 0.072 0.000 1.005 95 S CB -0.613 62.639 63.200 0.088 0.000 0.867 95 S HN 0.587 nan 8.310 nan 0.000 0.449 96 L N 0.785 122.002 121.223 -0.011 0.000 2.083 96 L HA -0.079 4.262 4.340 0.002 0.000 0.209 96 L C 2.770 179.803 176.870 0.272 0.000 1.083 96 L CA 1.143 56.071 54.840 0.147 0.000 0.752 96 L CB -0.457 41.554 42.059 -0.081 0.000 0.899 96 L HN 0.227 nan 8.230 nan 0.000 0.433 97 K N -0.107 120.362 120.400 0.115 0.000 2.148 97 K HA -0.122 4.199 4.320 0.002 0.000 0.204 97 K C 1.608 178.269 176.600 0.102 0.000 1.050 97 K CA 1.037 57.384 56.287 0.101 0.000 0.942 97 K CB -0.303 32.259 32.500 0.103 0.000 0.724 97 K HN 0.311 nan 8.250 nan 0.000 0.446 98 D N -0.402 120.081 120.400 0.137 0.000 2.149 98 D HA -0.128 4.513 4.640 0.002 0.000 0.201 98 D C 1.714 178.056 176.300 0.069 0.000 0.972 98 D CA 0.840 54.898 54.000 0.096 0.000 0.835 98 D CB -0.215 40.650 40.800 0.109 0.000 0.966 98 D HN 0.175 nan 8.370 nan 0.000 0.476 99 Y N 0.292 120.621 120.300 0.048 0.000 2.574 99 Y HA 0.067 4.618 4.550 0.002 0.000 0.294 99 Y C 1.759 177.566 175.900 -0.155 0.000 1.142 99 Y CA 1.245 59.345 58.100 0.001 0.000 1.314 99 Y CB 0.260 38.800 38.460 0.134 0.000 0.991 99 Y HN 0.124 nan 8.280 nan 0.000 0.555 100 G N -1.629 107.156 108.800 -0.025 0.000 2.148 100 G HA2 -0.256 3.705 3.960 0.002 0.000 0.203 100 G HA3 -0.256 3.705 3.960 0.002 0.000 0.203 100 G C -0.013 174.682 174.900 -0.343 0.000 0.993 100 G CA -0.471 44.507 45.100 -0.203 0.000 0.661 100 G HN 0.122 nan 8.290 nan 0.000 0.518 101 F N 1.692 121.556 119.950 -0.144 0.000 2.410 101 F HA 0.531 5.059 4.527 0.003 0.000 0.334 101 F C 1.146 176.754 175.800 -0.319 0.000 1.134 101 F CA -0.210 57.683 58.000 -0.179 0.000 1.227 101 F CB 0.689 39.665 39.000 -0.040 0.000 1.194 101 F HN 0.054 nan 8.300 nan 0.000 0.571 102 H N 4.312 123.408 119.070 0.043 0.000 2.541 102 H HA 0.384 4.941 4.556 0.002 0.000 0.316 102 H C -0.469 174.961 175.328 0.170 0.000 1.043 102 H CA -0.423 55.597 56.048 -0.048 0.000 1.232 102 H CB 0.916 30.367 29.762 -0.518 0.000 1.406 102 H HN 0.362 nan 8.280 nan 0.000 0.469 103 L N 3.577 124.995 121.223 0.326 0.000 2.307 103 L HA 0.513 4.854 4.340 0.002 0.000 0.282 103 L C -0.042 177.220 176.870 0.652 0.000 1.051 103 L CA -0.865 54.237 54.840 0.437 0.000 0.804 103 L CB 1.484 43.607 42.059 0.106 0.000 1.197 103 L HN 0.179 nan 8.230 nan 0.000 0.431 104 V N 2.988 123.351 119.914 0.749 0.000 2.888 104 V HA 0.402 4.523 4.120 0.002 0.000 0.309 104 V C -0.349 175.981 176.094 0.393 0.000 1.114 104 V CA -0.678 61.955 62.300 0.555 0.000 0.940 104 V CB 2.728 34.775 31.823 0.373 0.000 1.021 104 V HN 0.411 nan 8.190 nan 0.000 0.426 105 V N 3.063 123.011 119.914 0.057 0.000 2.394 105 V HA 0.807 4.928 4.120 0.002 0.000 0.282 105 V C 0.300 176.417 176.094 0.038 0.000 1.031 105 V CA -0.234 62.022 62.300 -0.073 0.000 0.881 105 V CB 1.583 33.172 31.823 -0.390 0.000 0.982 105 V HN 1.041 nan 8.190 nan 0.000 0.451 106 A N 3.637 126.506 122.820 0.081 0.000 2.409 106 A HA 0.749 5.071 4.320 0.002 0.000 0.300 106 A C -0.269 177.360 177.584 0.075 0.000 1.273 106 A CA -0.399 51.686 52.037 0.080 0.000 0.774 106 A CB 1.421 20.472 19.000 0.085 0.000 1.144 106 A HN 0.726 nan 8.150 nan 0.000 0.472 107 T N 0.193 114.785 114.554 0.062 0.000 2.906 107 T HA 0.452 4.803 4.350 0.002 0.000 0.295 107 T C 0.890 175.614 174.700 0.039 0.000 1.061 107 T CA 0.006 62.144 62.100 0.063 0.000 1.000 107 T CB 1.668 70.582 68.868 0.075 0.000 1.103 107 T HN 0.310 nan 8.240 nan 0.000 0.486 108 S N 1.440 117.155 115.700 0.025 0.000 2.562 108 S HA 0.149 4.620 4.470 0.002 0.000 0.221 108 S C 0.782 175.377 174.600 -0.010 0.000 0.975 108 S CA 0.125 58.317 58.200 -0.013 0.000 0.918 108 S CB -0.158 63.010 63.200 -0.054 0.000 0.772 108 S HN 0.533 nan 8.310 nan 0.000 0.531 109 K N 2.384 122.803 120.400 0.031 0.000 2.326 109 K HA 0.153 4.474 4.320 0.002 0.000 0.275 109 K C -2.914 173.717 176.600 0.052 0.000 1.018 109 K CA -2.167 54.159 56.287 0.065 0.000 0.962 109 K CB 0.415 32.994 32.500 0.132 0.000 0.953 109 K HN -0.094 nan 8.250 nan 0.000 0.475 110 P HA -0.056 nan 4.420 nan 0.000 0.264 110 P C -0.005 177.259 177.300 -0.059 0.000 1.183 110 P CA 0.217 63.257 63.100 -0.101 0.000 0.763 110 P CB 0.632 32.118 31.700 -0.355 0.000 0.807 111 T N 1.691 116.206 114.554 -0.065 0.000 2.699 111 T HA -0.179 4.172 4.350 0.002 0.000 0.268 111 T C 1.713 176.410 174.700 -0.005 0.000 1.036 111 T CA 1.463 63.556 62.100 -0.012 0.000 1.147 111 T CB -0.628 68.235 68.868 -0.008 0.000 0.862 111 T HN 0.255 nan 8.240 nan 0.000 0.446 112 V N 0.861 120.713 119.914 -0.103 0.000 2.332 112 V HA -0.175 3.946 4.120 0.002 0.000 0.248 112 V C 2.072 178.216 176.094 0.084 0.000 1.055 112 V CA 1.816 64.072 62.300 -0.074 0.000 1.038 112 V CB -0.716 30.987 31.823 -0.199 0.000 0.651 112 V HN 0.391 nan 8.190 nan 0.000 0.450 113 F N 1.011 121.025 119.950 0.106 0.000 2.163 113 F HA -0.023 4.505 4.527 0.002 0.000 0.297 113 F C 2.810 178.697 175.800 0.145 0.000 1.094 113 F CA 1.469 59.561 58.000 0.153 0.000 1.290 113 F CB -1.516 37.646 39.000 0.270 0.000 1.017 113 F HN 0.150 nan 8.300 nan 0.000 0.483 114 S N 0.061 115.951 115.700 0.316 0.000 2.370 114 S HA -0.251 4.220 4.470 0.002 0.000 0.226 114 S C 2.066 176.780 174.600 0.189 0.000 1.033 114 S CA 1.550 59.884 58.200 0.223 0.000 1.011 114 S CB -0.415 62.869 63.200 0.140 0.000 0.852 114 S HN 0.369 nan 8.310 nan 0.000 0.457 115 K N 1.141 121.640 120.400 0.164 0.000 2.057 115 K HA -0.127 4.194 4.320 0.002 0.000 0.207 115 K C 2.390 179.102 176.600 0.186 0.000 1.049 115 K CA 1.351 57.731 56.287 0.154 0.000 0.931 115 K CB -0.196 32.377 32.500 0.122 0.000 0.714 115 K HN 0.349 nan 8.250 nan 0.000 0.440 116 Q N 0.403 120.324 119.800 0.202 0.000 2.119 116 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 116 Q C 2.059 178.214 176.000 0.260 0.000 0.972 116 Q CA 1.273 57.204 55.803 0.213 0.000 0.847 116 Q CB 0.028 28.885 28.738 0.199 0.000 0.903 116 Q HN 0.404 nan 8.270 nan 0.000 0.433 117 I N 0.250 120.972 120.570 0.254 0.000 2.202 117 I HA -0.295 3.876 4.170 0.002 0.000 0.242 117 I C 2.061 178.396 176.117 0.364 0.000 1.091 117 I CA 0.916 62.397 61.300 0.302 0.000 1.368 117 I CB -0.140 38.043 38.000 0.305 0.000 1.058 117 I HN 0.226 nan 8.210 nan 0.000 0.410 118 L N 0.185 121.608 121.223 0.333 0.000 2.201 118 L HA -0.176 4.165 4.340 0.002 0.000 0.212 118 L C 2.344 179.405 176.870 0.318 0.000 1.105 118 L CA 1.255 56.306 54.840 0.351 0.000 0.775 118 L CB -0.453 41.761 42.059 0.257 0.000 0.913 118 L HN 0.269 nan 8.230 nan 0.000 0.440 119 E N -1.080 119.275 120.200 0.259 0.000 2.112 119 E HA -0.222 4.129 4.350 0.002 0.000 0.190 119 E C 1.986 178.684 176.600 0.163 0.000 0.979 119 E CA 0.748 57.276 56.400 0.214 0.000 0.814 119 E CB -0.020 29.789 29.700 0.182 0.000 0.762 119 E HN 0.459 nan 8.360 nan 0.000 0.460 120 H N -0.164 118.926 119.070 0.033 0.000 2.387 120 H HA -0.133 4.424 4.556 0.002 0.000 0.299 120 H C 1.045 176.267 175.328 -0.178 0.000 1.099 120 H CA 1.490 57.433 56.048 -0.174 0.000 1.315 120 H CB -0.066 29.490 29.762 -0.342 0.000 1.380 120 H HN 0.062 nan 8.280 nan 0.000 0.513 121 F N 0.987 120.939 119.950 0.003 0.000 2.732 121 F HA 0.207 4.735 4.527 0.002 0.000 0.303 121 F C 0.616 176.447 175.800 0.052 0.000 1.110 121 F CA 0.028 58.002 58.000 -0.043 0.000 1.355 121 F CB 0.158 39.206 39.000 0.080 0.000 1.081 121 F HN -0.019 nan 8.300 nan 0.000 0.565 122 K N 0.118 120.660 120.400 0.236 0.000 3.071 122 K HA -0.216 4.105 4.320 0.002 0.000 0.265 122 K C 0.547 177.378 176.600 0.385 0.000 1.060 122 K CA 0.499 56.959 56.287 0.289 0.000 0.767 122 K CB -2.296 30.342 32.500 0.231 0.000 1.241 122 K HN 0.420 nan 8.250 nan 0.000 0.486 123 L N -1.715 119.714 121.223 0.344 0.000 2.672 123 L HA 0.159 4.500 4.340 0.002 0.000 0.236 123 L C 2.293 179.325 176.870 0.269 0.000 1.092 123 L CA 0.656 55.683 54.840 0.311 0.000 0.887 123 L CB -0.012 42.242 42.059 0.326 0.000 1.168 123 L HN 0.241 nan 8.230 nan 0.000 0.502 124 A N 1.630 124.651 122.820 0.335 0.000 1.958 124 A HA -0.282 4.039 4.320 0.002 0.000 0.221 124 A C 2.015 179.777 177.584 0.297 0.000 1.178 124 A CA 2.124 54.388 52.037 0.378 0.000 0.642 124 A CB -0.920 18.257 19.000 0.295 0.000 0.816 124 A HN 0.579 nan 8.150 nan 0.000 0.453 125 F N -2.482 117.523 119.950 0.091 0.000 2.641 125 F HA -0.005 4.523 4.527 0.002 0.000 0.298 125 F C 1.480 177.195 175.800 -0.142 0.000 1.146 125 F CA 0.499 58.469 58.000 -0.050 0.000 1.464 125 F CB -0.675 38.223 39.000 -0.170 0.000 1.101 125 F HN 0.192 nan 8.300 nan 0.000 0.585 126 Y N -0.240 119.627 120.300 -0.722 0.000 2.544 126 Y HA 0.192 4.742 4.550 0.002 0.000 0.286 126 Y C 0.078 175.578 175.900 -0.666 0.000 1.141 126 Y CA -0.321 57.298 58.100 -0.802 0.000 1.299 126 Y CB -0.448 37.349 38.460 -1.104 0.000 1.030 126 Y HN -0.036 nan 8.280 nan 0.000 0.543 127 F N -0.449 119.554 119.950 0.089 0.000 2.450 127 F HA 0.259 4.787 4.527 0.002 0.000 0.332 127 F C 0.992 176.891 175.800 0.165 0.000 1.093 127 F CA -1.204 56.881 58.000 0.142 0.000 1.003 127 F CB 1.076 40.154 39.000 0.129 0.000 1.151 127 F HN -0.228 nan 8.300 nan 0.000 0.474 128 D N 1.391 122.019 120.400 0.381 0.000 2.224 128 D HA 0.192 4.833 4.640 0.002 0.000 0.205 128 D C 0.204 176.662 176.300 0.263 0.000 0.965 128 D CA 1.147 55.328 54.000 0.302 0.000 0.852 128 D CB 0.253 41.254 40.800 0.334 0.000 0.947 128 D HN 0.512 nan 8.370 nan 0.000 0.494 129 A N -0.622 122.378 122.820 0.299 0.000 2.599 129 A HA 0.590 4.911 4.320 0.002 0.000 0.294 129 A C -1.614 176.075 177.584 0.176 0.000 1.055 129 A CA -0.639 51.524 52.037 0.210 0.000 0.683 129 A CB 0.905 19.998 19.000 0.155 0.000 1.278 129 A HN 0.003 nan 8.150 nan 0.000 0.412 130 I N 1.975 122.611 120.570 0.111 0.000 2.437 130 I HA 0.360 4.531 4.170 0.002 0.000 0.279 130 I C -0.930 175.222 176.117 0.060 0.000 1.028 130 I CA -0.706 60.611 61.300 0.028 0.000 1.142 130 I CB 1.706 39.712 38.000 0.011 0.000 1.266 130 I HN 0.329 nan 8.210 nan 0.000 0.461 131 V N 5.799 125.752 119.914 0.066 0.000 2.328 131 V HA 0.651 4.772 4.120 0.002 0.000 0.278 131 V C 0.674 176.810 176.094 0.069 0.000 1.021 131 V CA -0.279 62.078 62.300 0.095 0.000 0.838 131 V CB 0.976 32.882 31.823 0.139 0.000 0.999 131 V HN 0.832 nan 8.190 nan 0.000 0.447 132 G N 3.277 112.106 108.800 0.048 0.000 3.107 132 G HA2 0.674 4.635 3.960 0.002 0.000 0.232 132 G HA3 0.674 4.635 3.960 0.002 0.000 0.232 132 G C -0.084 174.808 174.900 -0.014 0.000 1.339 132 G CA -0.160 44.954 45.100 0.023 0.000 1.033 132 G HN 0.762 nan 8.290 nan 0.000 0.567 133 S N -0.966 114.712 115.700 -0.036 0.000 2.669 133 S HA 0.592 5.063 4.470 0.002 0.000 0.270 133 S C 0.455 174.994 174.600 -0.101 0.000 1.225 133 S CA 0.127 58.284 58.200 -0.072 0.000 0.991 133 S CB 1.215 64.375 63.200 -0.067 0.000 0.987 133 S HN 1.262 nan 8.310 nan 0.000 0.552 134 S N 0.708 116.337 115.700 -0.117 0.000 2.586 134 S HA 0.392 4.863 4.470 0.002 0.000 0.274 134 S C 1.143 175.671 174.600 -0.120 0.000 1.281 134 S CA -0.985 57.141 58.200 -0.123 0.000 1.035 134 S CB 0.344 63.469 63.200 -0.124 0.000 0.962 134 S HN 0.668 nan 8.310 nan 0.000 0.512 135 L N 0.888 122.030 121.223 -0.136 0.000 2.079 135 L HA -0.160 4.181 4.340 0.002 0.000 0.210 135 L C 2.119 178.944 176.870 -0.074 0.000 1.081 135 L CA 1.805 56.570 54.840 -0.126 0.000 0.752 135 L CB -0.816 41.161 42.059 -0.137 0.000 0.896 135 L HN 0.841 nan 8.230 nan 0.000 0.433 136 D N -0.671 119.688 120.400 -0.069 0.000 2.371 136 D HA -0.040 4.601 4.640 0.002 0.000 0.221 136 D C 1.568 177.837 176.300 -0.051 0.000 0.986 136 D CA 0.871 54.840 54.000 -0.051 0.000 0.899 136 D CB -0.152 40.618 40.800 -0.050 0.000 0.902 136 D HN 0.292 nan 8.370 nan 0.000 0.530 137 G N 0.395 109.157 108.800 -0.063 0.000 2.179 137 G HA2 -0.416 3.545 3.960 0.002 0.000 0.260 137 G HA3 -0.416 3.545 3.960 0.002 0.000 0.260 137 G C 1.111 175.972 174.900 -0.065 0.000 0.977 137 G CA 0.489 45.553 45.100 -0.061 0.000 0.641 137 G HN 0.440 nan 8.290 nan 0.000 0.533 138 K N -1.067 119.291 120.400 -0.070 0.000 2.152 138 K HA 0.057 4.378 4.320 0.002 0.000 0.206 138 K C 0.858 177.407 176.600 -0.085 0.000 1.048 138 K CA 1.132 57.377 56.287 -0.071 0.000 0.933 138 K CB 0.098 32.554 32.500 -0.073 0.000 0.721 138 K HN 0.429 nan 8.250 nan 0.000 0.447 139 L N 0.136 121.294 121.223 -0.108 0.000 2.342 139 L HA 0.122 4.464 4.340 0.002 0.000 0.276 139 L C 0.089 176.902 176.870 -0.095 0.000 0.997 139 L CA 0.159 54.925 54.840 -0.123 0.000 0.838 139 L CB 1.749 43.679 42.059 -0.214 0.000 1.224 139 L HN 0.052 nan 8.230 nan 0.000 0.416 140 S N 0.246 115.903 115.700 -0.070 0.000 2.462 140 S HA 0.082 4.553 4.470 0.002 0.000 0.269 140 S C 0.483 175.049 174.600 -0.056 0.000 1.005 140 S CA 0.360 58.522 58.200 -0.064 0.000 1.260 140 S CB -0.342 62.816 63.200 -0.072 0.000 0.990 140 S HN 0.639 nan 8.310 nan 0.000 0.477 141 T N 1.221 115.746 114.554 -0.049 0.000 2.926 141 T HA 0.424 4.775 4.350 0.002 0.000 0.307 141 T C 0.856 175.549 174.700 -0.010 0.000 1.059 141 T CA 0.145 62.221 62.100 -0.040 0.000 1.122 141 T CB 1.202 70.055 68.868 -0.025 0.000 0.972 141 T HN 0.185 nan 8.240 nan 0.000 0.545 142 K N 1.255 121.659 120.400 0.007 0.000 2.074 142 K HA -0.198 4.123 4.320 0.002 0.000 0.209 142 K C 2.186 178.810 176.600 0.040 0.000 1.048 142 K CA 2.102 58.412 56.287 0.037 0.000 0.926 142 K CB -0.517 32.029 32.500 0.076 0.000 0.713 142 K HN 0.883 nan 8.250 nan 0.000 0.444 143 E N -0.006 120.215 120.200 0.036 0.000 2.038 143 E HA -0.239 4.112 4.350 0.002 0.000 0.195 143 E C 1.228 177.849 176.600 0.034 0.000 1.000 143 E CA 1.918 58.336 56.400 0.031 0.000 0.803 143 E CB -0.134 29.580 29.700 0.024 0.000 0.750 143 E HN 0.378 nan 8.360 nan 0.000 0.448 144 D N -0.030 120.386 120.400 0.027 0.000 2.144 144 D HA -0.123 4.518 4.640 0.002 0.000 0.200 144 D C 2.097 178.438 176.300 0.069 0.000 0.978 144 D CA 0.884 54.907 54.000 0.037 0.000 0.833 144 D CB -0.197 40.608 40.800 0.008 0.000 0.961 144 D HN 0.132 nan 8.370 nan 0.000 0.470 145 V N 1.122 121.068 119.914 0.054 0.000 2.427 145 V HA -0.161 3.960 4.120 0.002 0.000 0.248 145 V C 2.498 178.656 176.094 0.107 0.000 1.051 145 V CA 0.890 63.241 62.300 0.085 0.000 1.048 145 V CB -0.273 31.580 31.823 0.050 0.000 0.666 145 V HN 0.171 nan 8.190 nan 0.000 0.456 146 I N -0.188 120.426 120.570 0.073 0.000 2.179 146 I HA -0.261 3.910 4.170 0.002 0.000 0.242 146 I C 2.758 178.906 176.117 0.052 0.000 1.088 146 I CA 1.770 63.105 61.300 0.059 0.000 1.357 146 I CB -0.389 37.636 38.000 0.042 0.000 1.051 146 I HN 0.215 nan 8.210 nan 0.000 0.409 147 R N 0.076 120.612 120.500 0.059 0.000 2.081 147 R HA -0.256 4.085 4.340 0.002 0.000 0.235 147 R C 2.527 178.863 176.300 0.060 0.000 1.131 147 R CA 1.814 57.943 56.100 0.048 0.000 0.960 147 R CB -0.454 29.879 30.300 0.054 0.000 0.856 147 R HN 0.285 nan 8.270 nan 0.000 0.436 148 Y N 0.811 121.106 120.300 -0.008 0.000 2.224 148 Y HA 0.023 4.575 4.550 0.002 0.000 0.289 148 Y C 0.994 176.888 175.900 -0.009 0.000 1.146 148 Y CA 0.635 58.730 58.100 -0.009 0.000 1.182 148 Y CB -0.402 38.055 38.460 -0.006 0.000 0.983 148 Y HN 0.220 nan 8.280 nan 0.000 0.524 152 S N 0.733 116.223 115.700 -0.350 0.000 2.428 152 S HA -0.006 4.465 4.470 0.002 0.000 0.230 152 S C 1.361 175.859 174.600 -0.170 0.000 1.014 152 S CA 0.880 58.896 58.200 -0.307 0.000 0.957 152 S CB 0.179 63.143 63.200 -0.392 0.000 0.784 152 S HN 0.046 nan 8.310 nan 0.000 0.499 153 L N 1.171 122.293 121.223 -0.167 0.000 2.766 153 L HA 0.363 4.704 4.340 0.002 0.000 0.242 153 L C 0.362 177.128 176.870 -0.172 0.000 1.136 153 L CA 0.054 54.807 54.840 -0.145 0.000 0.933 153 L CB -1.000 40.959 42.059 -0.167 0.000 1.241 153 L HN 0.225 nan 8.230 nan 0.000 0.522 154 N N 0.798 119.402 118.700 -0.160 0.000 2.727 154 N HA -0.247 4.494 4.740 0.002 0.000 0.251 154 N C -0.589 174.817 175.510 -0.174 0.000 1.040 154 N CA 0.358 53.329 53.050 -0.130 0.000 0.712 154 N CB -1.123 37.317 38.487 -0.079 0.000 0.912 154 N HN 0.350 nan 8.380 nan 0.000 0.545 155 I N 0.191 120.611 120.570 -0.250 0.000 2.385 155 I HA 0.276 4.447 4.170 0.002 0.000 0.294 155 I C 0.700 176.731 176.117 -0.143 0.000 0.988 155 I CA -0.792 60.315 61.300 -0.321 0.000 1.265 155 I CB 1.259 38.949 38.000 -0.516 0.000 1.388 155 I HN -0.007 nan 8.210 nan 0.000 0.480 156 K N 3.092 123.451 120.400 -0.069 0.000 2.110 156 K HA 0.242 4.563 4.320 0.002 0.000 0.263 156 K C 1.011 177.614 176.600 0.005 0.000 0.975 156 K CA -0.276 56.000 56.287 -0.019 0.000 0.895 156 K CB 1.781 34.287 32.500 0.010 0.000 1.060 156 K HN 0.725 nan 8.250 nan 0.000 0.448 157 S N 0.179 115.883 115.700 0.007 0.000 2.440 157 S HA -0.184 4.287 4.470 0.002 0.000 0.238 157 S C 0.737 175.362 174.600 0.042 0.000 1.010 157 S CA 1.580 59.792 58.200 0.020 0.000 0.972 157 S CB -0.308 62.901 63.200 0.014 0.000 0.774 157 S HN 0.647 nan 8.310 nan 0.000 0.501 158 D N -0.101 120.328 120.400 0.049 0.000 2.358 158 D HA 0.235 4.876 4.640 0.002 0.000 0.224 158 D C 0.337 176.691 176.300 0.090 0.000 1.123 158 D CA -0.085 53.952 54.000 0.062 0.000 0.833 158 D CB -0.055 40.775 40.800 0.051 0.000 0.946 158 D HN 0.402 nan 8.370 nan 0.000 0.505 159 D N -0.537 119.932 120.400 0.115 0.000 2.556 159 D HA 0.413 5.054 4.640 0.002 0.000 0.237 159 D C -0.601 175.852 176.300 0.255 0.000 1.296 159 D CA -0.234 53.877 54.000 0.185 0.000 0.807 159 D CB 0.683 41.612 40.800 0.215 0.000 1.084 159 D HN 0.220 nan 8.370 nan 0.000 0.510 160 A N 0.139 123.067 122.820 0.180 0.000 2.594 160 A HA 0.772 5.093 4.320 0.002 0.000 0.291 160 A C -0.919 176.730 177.584 0.109 0.000 1.105 160 A CA -0.820 51.331 52.037 0.188 0.000 0.694 160 A CB 1.009 20.108 19.000 0.164 0.000 1.291 160 A HN 0.215 nan 8.150 nan 0.000 0.410 164 G N 4.249 113.034 108.800 -0.025 0.000 2.623 164 G HA2 0.580 4.541 3.960 0.002 0.000 0.290 164 G HA3 0.580 4.541 3.960 0.002 0.000 0.290 164 G C -0.620 174.246 174.900 -0.057 0.000 1.437 164 G CA -0.345 44.756 45.100 0.002 0.000 0.798 164 G HN 0.596 nan 8.290 nan 0.000 0.488 165 D N -1.078 119.296 120.400 -0.044 0.000 2.398 165 D HA 0.154 4.795 4.640 0.002 0.000 0.210 165 D C 0.454 176.742 176.300 -0.020 0.000 1.094 165 D CA -0.027 53.914 54.000 -0.098 0.000 0.839 165 D CB 0.795 41.504 40.800 -0.151 0.000 0.963 165 D HN 0.123 nan 8.370 nan 0.000 0.506 166 R N 0.722 121.238 120.500 0.027 0.000 2.888 166 R HA 0.245 4.586 4.340 0.002 0.000 0.266 166 R C 1.326 177.581 176.300 -0.075 0.000 1.020 166 R CA -0.448 55.670 56.100 0.030 0.000 0.963 166 R CB 1.076 31.502 30.300 0.210 0.000 1.197 166 R HN 0.107 nan 8.270 nan 0.000 0.481 167 E N 0.220 120.272 120.200 -0.248 0.000 2.153 167 E HA -0.205 4.146 4.350 0.002 0.000 0.194 167 E C 0.739 177.153 176.600 -0.310 0.000 0.988 167 E CA 1.652 57.851 56.400 -0.335 0.000 0.811 167 E CB -0.329 29.092 29.700 -0.464 0.000 0.746 167 E HN 0.554 nan 8.360 nan 0.000 0.466 168 Y N 2.126 122.413 120.300 -0.021 0.000 2.274 168 Y HA -0.145 4.406 4.550 0.002 0.000 0.290 168 Y C 1.986 177.877 175.900 -0.014 0.000 1.145 168 Y CA 1.286 59.375 58.100 -0.019 0.000 1.203 168 Y CB -0.341 38.110 38.460 -0.015 0.000 0.984 168 Y HN 0.058 nan 8.280 nan 0.000 0.533 169 D N -0.251 120.218 120.400 0.115 0.000 2.097 169 D HA -0.132 4.509 4.640 0.002 0.000 0.197 169 D C 2.354 178.664 176.300 0.016 0.000 0.984 169 D CA 1.423 55.463 54.000 0.066 0.000 0.826 169 D CB -0.347 40.484 40.800 0.051 0.000 0.973 169 D HN 0.216 nan 8.370 nan 0.000 0.460 170 V N 1.954 121.854 119.914 -0.023 0.000 2.295 170 V HA -0.209 3.912 4.120 0.002 0.000 0.246 170 V C 2.486 178.557 176.094 -0.037 0.000 1.049 170 V CA 1.016 63.288 62.300 -0.046 0.000 1.024 170 V CB -0.244 31.528 31.823 -0.085 0.000 0.648 170 V HN 0.162 nan 8.190 nan 0.000 0.447 171 I N 1.130 121.678 120.570 -0.037 0.000 2.252 171 I HA -0.114 4.057 4.170 0.002 0.000 0.245 171 I C 2.650 178.770 176.117 0.005 0.000 1.102 171 I CA 1.896 63.182 61.300 -0.023 0.000 1.385 171 I CB -1.998 35.988 38.000 -0.023 0.000 1.064 171 I HN 0.375 nan 8.210 nan 0.000 0.414 172 G N 0.702 109.520 108.800 0.029 0.000 2.418 172 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 172 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 172 G C 1.867 176.778 174.900 0.019 0.000 1.158 172 G CA 1.010 46.131 45.100 0.034 0.000 0.771 172 G HN 0.484 nan 8.290 nan 0.000 0.545 173 A N 0.670 123.497 122.820 0.011 0.000 1.873 173 A HA 0.111 4.432 4.320 0.002 0.000 0.215 173 A C 2.444 180.027 177.584 -0.001 0.000 1.186 173 A CA 1.254 53.294 52.037 0.005 0.000 0.616 173 A CB -0.482 18.518 19.000 -0.001 0.000 0.823 173 A HN 0.335 nan 8.150 nan 0.000 0.442 174 L N -0.522 120.695 121.223 -0.011 0.000 2.042 174 L HA -0.219 4.122 4.340 0.002 0.000 0.210 174 L C 2.422 179.287 176.870 -0.009 0.000 1.076 174 L CA 1.441 56.270 54.840 -0.017 0.000 0.749 174 L CB -0.471 41.570 42.059 -0.029 0.000 0.893 174 L HN 0.252 nan 8.230 nan 0.000 0.432 175 K N 0.243 120.640 120.400 -0.004 0.000 2.280 175 K HA -0.121 4.200 4.320 0.002 0.000 0.202 175 K C 1.048 177.650 176.600 0.003 0.000 1.047 175 K CA 1.152 57.439 56.287 0.000 0.000 0.942 175 K CB -0.475 32.029 32.500 0.006 0.000 0.739 175 K HN 0.416 nan 8.250 nan 0.000 0.457 176 N N 0.797 119.500 118.700 0.005 0.000 2.238 176 N HA 0.048 4.789 4.740 0.002 0.000 0.222 176 N C -0.785 174.727 175.510 0.004 0.000 1.133 176 N CA -0.143 52.910 53.050 0.006 0.000 0.854 176 N CB 0.344 38.836 38.487 0.009 0.000 1.041 176 N HN 0.030 nan 8.380 nan 0.000 0.510 177 N N 0.668 119.369 118.700 0.002 0.000 2.727 177 N HA -0.183 4.558 4.740 0.002 0.000 0.249 177 N C -1.173 174.343 175.510 0.010 0.000 1.048 177 N CA 0.810 53.861 53.050 0.003 0.000 0.714 177 N CB -1.050 37.439 38.487 0.004 0.000 0.959 177 N HN 0.394 nan 8.380 nan 0.000 0.544 178 L N 0.679 121.908 121.223 0.010 0.000 2.334 178 L HA 0.549 4.890 4.340 0.002 0.000 0.276 178 L C -1.770 175.110 176.870 0.017 0.000 1.014 178 L CA -1.616 53.236 54.840 0.019 0.000 0.815 178 L CB 2.001 44.071 42.059 0.019 0.000 1.268 178 L HN -0.141 nan 8.230 nan 0.000 0.428 179 P HA 0.142 nan 4.420 nan 0.000 0.274 179 P C -1.158 176.169 177.300 0.044 0.000 1.231 179 P CA -0.323 62.805 63.100 0.048 0.000 0.790 179 P CB 1.437 33.204 31.700 0.111 0.000 0.951 180 S N 1.246 116.967 115.700 0.035 0.000 2.536 180 S HA 0.664 5.135 4.470 0.002 0.000 0.287 180 S C -0.474 174.174 174.600 0.079 0.000 1.101 180 S CA -0.895 57.321 58.200 0.026 0.000 0.950 180 S CB 1.093 64.283 63.200 -0.017 0.000 1.056 180 S HN 0.323 nan 8.310 nan 0.000 0.481 181 I N 2.294 122.896 120.570 0.054 0.000 2.382 181 I HA 0.470 4.641 4.170 0.002 0.000 0.285 181 I C 0.649 176.768 176.117 0.004 0.000 1.007 181 I CA -0.607 60.739 61.300 0.077 0.000 1.142 181 I CB 1.510 39.529 38.000 0.032 0.000 1.289 181 I HN 0.940 nan 8.210 nan 0.000 0.453 182 G N 5.742 114.542 108.800 -0.001 0.000 2.356 182 G HA2 0.537 4.498 3.960 0.002 0.000 0.298 182 G HA3 0.537 4.498 3.960 0.002 0.000 0.298 182 G C -0.424 174.437 174.900 -0.066 0.000 1.145 182 G CA -0.360 44.710 45.100 -0.049 0.000 0.850 182 G HN 0.463 nan 8.290 nan 0.000 0.487 183 V N 0.631 120.449 119.914 -0.160 0.000 2.513 183 V HA 0.682 4.803 4.120 0.002 0.000 0.299 183 V C 0.839 176.737 176.094 -0.328 0.000 1.035 183 V CA -0.011 62.123 62.300 -0.277 0.000 0.889 183 V CB 1.336 32.797 31.823 -0.604 0.000 0.988 183 V HN 0.831 nan 8.190 nan 0.000 0.440 184 T N 0.279 114.715 114.554 -0.196 0.000 3.081 184 T HA 0.020 4.371 4.350 0.002 0.000 0.250 184 T C 1.147 175.752 174.700 -0.158 0.000 1.100 184 T CA 1.107 63.131 62.100 -0.125 0.000 1.038 184 T CB -0.654 68.218 68.868 0.006 0.000 0.962 184 T HN 1.070 nan 8.240 nan 0.000 0.516 185 Y N 0.978 121.163 120.300 -0.193 0.000 2.529 185 Y HA 0.621 5.172 4.550 0.002 0.000 0.290 185 Y C 1.234 176.865 175.900 -0.448 0.000 1.177 185 Y CA -1.318 56.603 58.100 -0.299 0.000 1.305 185 Y CB -0.766 37.472 38.460 -0.370 0.000 1.047 185 Y HN 0.207 nan 8.280 nan 0.000 0.522 186 G N 0.226 108.649 108.800 -0.629 0.000 2.975 186 G HA2 0.206 4.167 3.960 0.002 0.000 0.159 186 G HA3 0.206 4.167 3.960 0.002 0.000 0.159 186 G C -0.411 174.078 174.900 -0.686 0.000 1.525 186 G CA -0.583 44.130 45.100 -0.646 0.000 1.075 186 G HN 0.237 nan 8.290 nan 0.000 0.574 187 F N 1.064 121.044 119.950 0.050 0.000 2.647 187 F HA 0.439 4.967 4.527 0.002 0.000 0.300 187 F C 1.178 177.001 175.800 0.038 0.000 1.106 187 F CA -0.522 57.520 58.000 0.069 0.000 1.313 187 F CB 0.624 39.686 39.000 0.104 0.000 1.007 187 F HN 0.389 nan 8.300 nan 0.000 0.536 188 G N -0.076 108.761 108.800 0.061 0.000 2.448 188 G HA2 0.487 4.448 3.960 0.002 0.000 0.324 188 G HA3 0.487 4.448 3.960 0.002 0.000 0.324 188 G C -0.549 174.349 174.900 -0.004 0.000 1.203 188 G CA -0.575 44.544 45.100 0.032 0.000 0.954 188 G HN 0.115 nan 8.290 nan 0.000 0.480 189 S N 0.597 116.301 115.700 0.006 0.000 2.693 189 S HA 0.248 4.719 4.470 0.002 0.000 0.276 189 S C 1.087 175.700 174.600 0.021 0.000 1.192 189 S CA -0.561 57.655 58.200 0.028 0.000 0.994 189 S CB 1.123 64.347 63.200 0.041 0.000 1.012 189 S HN 0.754 nan 8.310 nan 0.000 0.550 190 Y N 1.369 121.648 120.300 -0.034 0.000 2.165 190 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 190 Y C 1.999 177.877 175.900 -0.037 0.000 1.155 190 Y CA 2.328 60.407 58.100 -0.035 0.000 1.164 190 Y CB -0.579 37.865 38.460 -0.026 0.000 0.978 190 Y HN 0.786 nan 8.280 nan 0.000 0.513 191 E N 0.520 120.684 120.200 -0.059 0.000 2.077 191 E HA -0.210 4.141 4.350 0.002 0.000 0.193 191 E C 2.180 178.665 176.600 -0.192 0.000 0.989 191 E CA 1.563 57.879 56.400 -0.140 0.000 0.800 191 E CB -0.315 29.389 29.700 0.006 0.000 0.746 191 E HN 0.714 nan 8.360 nan 0.000 0.452 192 E N 0.314 120.433 120.200 -0.135 0.000 2.031 192 E HA -0.188 4.163 4.350 0.002 0.000 0.193 192 E C 1.966 178.452 176.600 -0.191 0.000 0.994 192 E CA 1.008 57.323 56.400 -0.141 0.000 0.800 192 E CB -0.101 29.539 29.700 -0.100 0.000 0.752 192 E HN 0.206 nan 8.360 nan 0.000 0.447 193 L N 0.488 121.587 121.223 -0.207 0.000 2.056 193 L HA -0.168 4.173 4.340 0.002 0.000 0.207 193 L C 2.720 179.426 176.870 -0.273 0.000 1.078 193 L CA 1.203 55.915 54.840 -0.213 0.000 0.749 193 L CB -0.385 41.570 42.059 -0.174 0.000 0.901 193 L HN 0.072 nan 8.230 nan 0.000 0.433 194 K N 0.716 120.852 120.400 -0.440 0.000 2.057 194 K HA -0.215 4.107 4.320 0.002 0.000 0.207 194 K C 1.897 178.333 176.600 -0.273 0.000 1.049 194 K CA 1.628 57.641 56.287 -0.456 0.000 0.931 194 K CB -0.288 31.725 32.500 -0.811 0.000 0.714 194 K HN 0.081 nan 8.250 nan 0.000 0.440 195 N N -0.074 118.483 118.700 -0.240 0.000 2.166 195 N HA -0.069 4.672 4.740 0.002 0.000 0.186 195 N C 1.313 176.735 175.510 -0.146 0.000 1.019 195 N CA 1.402 54.354 53.050 -0.162 0.000 0.856 195 N CB -0.291 38.113 38.487 -0.138 0.000 0.993 195 N HN 0.298 nan 8.380 nan 0.000 0.426 196 A N -0.857 121.865 122.820 -0.163 0.000 2.067 196 A HA 0.253 4.574 4.320 0.002 0.000 0.219 196 A C 1.468 178.976 177.584 -0.127 0.000 1.158 196 A CA 1.270 53.219 52.037 -0.147 0.000 0.661 196 A CB -0.650 18.251 19.000 -0.166 0.000 0.801 196 A HN 0.532 nan 8.150 nan 0.000 0.452 197 G N -2.285 106.432 108.800 -0.138 0.000 2.145 197 G HA2 0.212 4.173 3.960 0.002 0.000 0.176 197 G HA3 0.212 4.173 3.960 0.002 0.000 0.176 197 G C 0.250 175.071 174.900 -0.132 0.000 1.013 197 G CA 0.074 45.098 45.100 -0.125 0.000 0.689 197 G HN 1.531 nan 8.290 nan 0.000 0.506 198 A N 0.304 123.039 122.820 -0.141 0.000 2.548 198 A HA 0.454 4.775 4.320 0.002 0.000 0.247 198 A C 1.524 179.001 177.584 -0.179 0.000 1.067 198 A CA 0.849 52.808 52.037 -0.130 0.000 0.757 198 A CB 0.133 19.067 19.000 -0.111 0.000 0.996 198 A HN 0.449 nan 8.150 nan 0.000 0.504 199 N N 0.689 119.247 118.700 -0.235 0.000 2.166 199 N HA -0.109 4.632 4.740 0.002 0.000 0.186 199 N C -0.522 174.522 175.510 -0.776 0.000 1.019 199 N CA 1.579 54.321 53.050 -0.513 0.000 0.856 199 N CB -0.190 37.949 38.487 -0.580 0.000 0.993 199 N HN 0.775 nan 8.380 nan 0.000 0.426 200 Y N -0.597 119.688 120.300 -0.025 0.000 2.553 200 Y HA 0.579 5.130 4.550 0.002 0.000 0.347 200 Y C -0.375 175.516 175.900 -0.014 0.000 1.019 200 Y CA -0.771 57.322 58.100 -0.013 0.000 1.032 200 Y CB 1.871 40.322 38.460 -0.014 0.000 1.284 200 Y HN -0.234 nan 8.280 nan 0.000 0.466 201 I N 3.438 124.109 120.570 0.169 0.000 2.512 201 I HA 0.539 4.710 4.170 0.002 0.000 0.287 201 I C -1.004 175.181 176.117 0.114 0.000 1.069 201 I CA -1.051 60.316 61.300 0.111 0.000 1.056 201 I CB 1.786 39.861 38.000 0.125 0.000 1.229 201 I HN 0.440 nan 8.210 nan 0.000 0.429 202 V N 2.721 122.683 119.914 0.080 0.000 2.919 202 V HA 0.602 4.723 4.120 0.002 0.000 0.316 202 V C -0.094 176.049 176.094 0.080 0.000 1.077 202 V CA -0.559 61.787 62.300 0.076 0.000 0.977 202 V CB 2.108 33.974 31.823 0.071 0.000 1.039 202 V HN 0.726 nan 8.190 nan 0.000 0.441 203 N N 1.384 120.134 118.700 0.084 0.000 2.184 203 N HA 0.192 4.933 4.740 0.002 0.000 0.206 203 N C 0.229 175.824 175.510 0.141 0.000 1.151 203 N CA 0.713 53.820 53.050 0.094 0.000 0.878 203 N CB 0.914 39.428 38.487 0.045 0.000 1.014 203 N HN 0.986 nan 8.380 nan 0.000 0.512 204 S N -2.104 113.681 115.700 0.142 0.000 2.615 204 S HA 0.323 4.794 4.470 0.002 0.000 0.269 204 S C 0.782 175.341 174.600 -0.068 0.000 1.161 204 S CA -0.719 57.474 58.200 -0.011 0.000 0.817 204 S CB 1.338 64.499 63.200 -0.065 0.000 1.131 204 S HN -0.242 nan 8.310 nan 0.000 0.467 205 V N 0.974 120.688 119.914 -0.334 0.000 2.407 205 V HA -0.117 4.004 4.120 0.002 0.000 0.248 205 V C 2.329 178.399 176.094 -0.040 0.000 1.055 205 V CA 2.557 64.727 62.300 -0.217 0.000 1.049 205 V CB -0.956 30.685 31.823 -0.302 0.000 0.662 205 V HN 1.025 nan 8.190 nan 0.000 0.455 206 D N -0.118 120.257 120.400 -0.042 0.000 2.149 206 D HA -0.151 4.490 4.640 0.002 0.000 0.201 206 D C 2.194 178.501 176.300 0.011 0.000 0.972 206 D CA 1.200 55.204 54.000 0.007 0.000 0.835 206 D CB -0.019 40.767 40.800 -0.024 0.000 0.966 206 D HN 0.506 nan 8.370 nan 0.000 0.476 207 E N -0.554 119.648 120.200 0.003 0.000 2.077 207 E HA -0.161 4.190 4.350 0.002 0.000 0.193 207 E C 2.001 178.612 176.600 0.020 0.000 0.989 207 E CA 0.459 56.863 56.400 0.006 0.000 0.800 207 E CB -0.089 29.622 29.700 0.019 0.000 0.746 207 E HN 0.227 nan 8.360 nan 0.000 0.452 208 L N 0.669 121.925 121.223 0.055 0.000 2.012 208 L HA -0.229 4.112 4.340 0.002 0.000 0.210 208 L C 2.240 179.141 176.870 0.051 0.000 1.073 208 L CA 2.106 56.982 54.840 0.059 0.000 0.748 208 L CB -0.649 41.484 42.059 0.124 0.000 0.891 208 L HN 0.212 nan 8.230 nan 0.000 0.431 209 H N -0.612 118.424 119.070 -0.058 0.000 2.319 209 H HA -0.175 4.382 4.556 0.002 0.000 0.299 209 H C 2.080 177.334 175.328 -0.124 0.000 1.092 209 H CA 1.724 57.715 56.048 -0.095 0.000 1.302 209 H CB 0.217 29.930 29.762 -0.082 0.000 1.373 209 H HN 0.340 nan 8.280 nan 0.000 0.497 210 K N 0.258 120.636 120.400 -0.037 0.000 2.057 210 K HA -0.150 4.171 4.320 0.002 0.000 0.206 210 K C 2.296 178.836 176.600 -0.099 0.000 1.050 210 K CA 1.233 57.446 56.287 -0.124 0.000 0.935 210 K CB -0.065 32.368 32.500 -0.112 0.000 0.715 210 K HN 0.076 nan 8.250 nan 0.000 0.439 211 K N 1.933 122.280 120.400 -0.088 0.000 2.147 211 K HA -0.065 4.256 4.320 0.002 0.000 0.205 211 K C 1.721 178.214 176.600 -0.178 0.000 1.049 211 K CA 1.115 57.315 56.287 -0.145 0.000 0.936 211 K CB -0.234 32.182 32.500 -0.139 0.000 0.722 211 K HN 0.111 nan 8.250 nan 0.000 0.446 212 I N 0.125 120.611 120.570 -0.140 0.000 2.202 212 I HA -0.255 3.916 4.170 0.002 0.000 0.242 212 I C 2.045 178.097 176.117 -0.108 0.000 1.091 212 I CA 1.002 62.193 61.300 -0.181 0.000 1.368 212 I CB -0.218 37.621 38.000 -0.267 0.000 1.058 212 I HN 0.092 nan 8.210 nan 0.000 0.410 213 L N 0.379 121.548 121.223 -0.090 0.000 2.017 213 L HA -0.229 4.112 4.340 0.002 0.000 0.208 213 L C 2.634 179.484 176.870 -0.034 0.000 1.073 213 L CA 1.635 56.432 54.840 -0.072 0.000 0.745 213 L CB -0.773 41.159 42.059 -0.212 0.000 0.894 213 L HN 0.325 nan 8.230 nan 0.000 0.432 214 E N 0.813 120.970 120.200 -0.072 0.000 2.160 214 E HA -0.269 4.082 4.350 0.002 0.000 0.195 214 E C 2.283 178.844 176.600 -0.065 0.000 0.991 214 E CA 1.022 57.384 56.400 -0.064 0.000 0.810 214 E CB -0.039 29.609 29.700 -0.088 0.000 0.742 214 E HN 0.496 nan 8.360 nan 0.000 0.466 215 L N 0.359 121.523 121.223 -0.098 0.000 2.313 215 L HA 0.030 4.371 4.340 0.002 0.000 0.214 215 L C 1.610 178.484 176.870 0.007 0.000 1.119 215 L CA 0.317 55.097 54.840 -0.101 0.000 0.809 215 L CB 0.061 42.003 42.059 -0.195 0.000 0.933 215 L HN -0.003 nan 8.230 nan 0.000 0.449 216 R N 0.000 120.538 120.500 0.064 0.000 2.786 216 R HA 0.000 4.341 4.340 0.002 0.000 0.208 216 R CA 0.000 56.164 56.100 0.106 0.000 0.921 216 R CB 0.000 30.431 30.300 0.218 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535