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 1j2g_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVMYYGKGDV FAYRTYLKPL TGVRTIPESP FSGRDHILFG VNVKISVGGT DATA SEQUENCE KLLTSFTKGD NSLVVATDSM KNFIQKHLAS YTGTTIEGFL EYVATSFLKK DATA SEQUENCE YSHIEKISLI GEEIPFETTF AVKNGNRAAS ELVFKKSRNE YATAYLNMVR DATA SEQUENCE NEDNTLNITE QQSGLAGLQL IKVSGNSFVG FIRDEYTTLP EDSNRPLFVY DATA SEQUENCE LNIKWKYKNT EDSFGTNPEN YVAAEQIRDI ATSVFHETET LSIQHLIYLI DATA SEQUENCE GRRILERFPQ LQEVYFESQN HTWDKIVEEI PESEGKVYTE PRPPYGFQCF DATA SEQUENCE TVTQED 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.202 176.300 -0.163 0.000 0.893 7 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 7 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 8 V N 2.717 122.545 119.914 -0.144 0.000 2.470 8 V HA 0.386 4.507 4.120 0.001 0.000 0.276 8 V C 0.177 176.087 176.094 -0.307 0.000 1.040 8 V CA 0.194 62.397 62.300 -0.162 0.000 1.008 8 V CB 0.743 32.550 31.823 -0.027 0.000 0.990 8 V HN 0.817 nan 8.190 nan 0.000 0.477 9 M N 7.219 126.488 119.600 -0.552 0.000 2.356 9 M HA 0.466 4.946 4.480 0.001 0.000 0.215 9 M C -2.446 173.480 176.300 -0.624 0.000 0.978 9 M CA -0.202 54.760 55.300 -0.565 0.000 0.972 9 M CB 1.136 33.414 32.600 -0.536 0.000 2.529 9 M HN 0.589 nan 8.290 nan 0.000 0.447 10 Y N 3.275 123.598 120.300 0.038 0.000 2.562 10 Y HA 0.758 5.308 4.550 0.001 0.000 0.345 10 Y C -0.997 175.097 175.900 0.322 0.000 1.045 10 Y CA -0.790 57.396 58.100 0.144 0.000 1.028 10 Y CB 1.933 40.420 38.460 0.046 0.000 1.297 10 Y HN 0.577 nan 8.280 nan 0.000 0.463 11 Y N -0.698 119.751 120.300 0.248 0.000 2.625 11 Y HA 0.981 5.532 4.550 0.001 0.000 0.338 11 Y C -0.443 175.481 175.900 0.041 0.000 1.123 11 Y CA -1.197 56.993 58.100 0.150 0.000 1.046 11 Y CB 1.680 40.227 38.460 0.144 0.000 1.299 11 Y HN 0.831 nan 8.280 nan 0.000 0.464 12 G N 1.587 110.239 108.800 -0.246 0.000 2.435 12 G HA2 0.448 4.408 3.960 0.001 0.000 0.228 12 G HA3 0.448 4.408 3.960 0.001 0.000 0.228 12 G C -2.138 172.649 174.900 -0.188 0.000 1.198 12 G CA -1.040 43.830 45.100 -0.384 0.000 0.948 12 G HN 0.633 nan 8.290 nan 0.000 0.487 13 K N -0.517 119.769 120.400 -0.190 0.000 2.468 13 K HA 0.694 5.015 4.320 0.001 0.000 0.252 13 K C -0.048 176.479 176.600 -0.122 0.000 0.932 13 K CA 0.194 56.408 56.287 -0.122 0.000 0.794 13 K CB 1.755 34.185 32.500 -0.115 0.000 1.241 13 K HN 1.049 nan 8.250 nan 0.000 0.428 14 G N 1.027 109.773 108.800 -0.090 0.000 2.600 14 G HA2 0.433 4.394 3.960 0.001 0.000 0.303 14 G HA3 0.433 4.394 3.960 0.001 0.000 0.303 14 G C -1.048 173.783 174.900 -0.115 0.000 1.253 14 G CA -0.591 44.444 45.100 -0.109 0.000 0.974 14 G HN 0.688 nan 8.290 nan 0.000 0.483 15 D N -1.221 119.062 120.400 -0.195 0.000 2.708 15 D HA -0.163 4.478 4.640 0.001 0.000 0.236 15 D C 0.529 176.662 176.300 -0.278 0.000 1.146 15 D CA 0.656 54.475 54.000 -0.302 0.000 0.662 15 D CB -1.127 39.648 40.800 -0.041 0.000 1.059 15 D HN 0.240 nan 8.370 nan 0.000 0.428 16 V N 1.550 121.296 119.914 -0.279 0.000 2.313 16 V HA 0.162 4.283 4.120 0.001 0.000 0.252 16 V C 0.764 176.719 176.094 -0.232 0.000 1.112 16 V CA -0.219 61.993 62.300 -0.146 0.000 0.984 16 V CB -0.466 31.306 31.823 -0.084 0.000 1.157 16 V HN 0.026 nan 8.190 nan 0.000 0.493 17 F N 3.081 122.968 119.950 -0.104 0.000 2.412 17 F HA 0.659 5.187 4.527 0.001 0.000 0.348 17 F C 0.604 176.237 175.800 -0.278 0.000 1.102 17 F CA -0.087 57.771 58.000 -0.237 0.000 1.196 17 F CB 1.309 40.200 39.000 -0.181 0.000 1.144 17 F HN 0.482 nan 8.300 nan 0.000 0.541 18 A N 3.573 126.204 122.820 -0.314 0.000 2.465 18 A HA 0.697 5.018 4.320 0.001 0.000 0.292 18 A C -2.090 175.265 177.584 -0.382 0.000 1.041 18 A CA -0.569 51.335 52.037 -0.222 0.000 0.718 18 A CB 0.451 19.411 19.000 -0.067 0.000 1.266 18 A HN 0.609 nan 8.150 nan 0.000 0.403 19 Y N 0.840 121.177 120.300 0.062 0.000 2.331 19 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 19 Y C 0.311 176.215 175.900 0.008 0.000 0.960 19 Y CA -0.507 57.609 58.100 0.027 0.000 1.130 19 Y CB 2.085 40.545 38.460 -0.000 0.000 1.164 19 Y HN 0.802 nan 8.280 nan 0.000 0.458 20 R N 1.552 122.148 120.500 0.160 0.000 2.480 20 R HA 0.603 4.943 4.340 0.001 0.000 0.306 20 R C -0.835 175.464 176.300 -0.002 0.000 0.958 20 R CA -0.479 55.667 56.100 0.077 0.000 0.861 20 R CB 1.062 31.394 30.300 0.053 0.000 1.171 20 R HN 0.730 nan 8.270 nan 0.000 0.445 21 T N 1.333 115.850 114.554 -0.061 0.000 2.882 21 T HA 0.281 4.631 4.350 0.001 0.000 0.287 21 T C -0.361 174.273 174.700 -0.110 0.000 0.992 21 T CA -0.299 61.660 62.100 -0.235 0.000 1.076 21 T CB 0.348 69.045 68.868 -0.284 0.000 0.961 21 T HN 0.643 nan 8.240 nan 0.000 0.490 22 Y N -1.107 119.184 120.300 -0.015 0.000 3.125 22 Y HA -0.131 4.420 4.550 0.001 0.000 0.200 22 Y C 0.309 176.175 175.900 -0.056 0.000 1.373 22 Y CA -0.557 57.534 58.100 -0.015 0.000 1.180 22 Y CB -2.512 35.940 38.460 -0.014 0.000 1.381 22 Y HN 0.780 nan 8.280 nan 0.000 0.501 23 L N 1.073 122.278 121.223 -0.030 0.000 2.452 23 L HA 0.215 4.556 4.340 0.001 0.000 0.267 23 L C 0.936 177.771 176.870 -0.057 0.000 1.188 23 L CA -0.377 54.362 54.840 -0.168 0.000 0.821 23 L CB 0.512 42.258 42.059 -0.520 0.000 1.102 23 L HN 0.259 nan 8.230 nan 0.000 0.470 24 K N 4.765 125.095 120.400 -0.117 0.000 2.466 24 K HA 0.038 4.359 4.320 0.001 0.000 0.278 24 K C -2.224 174.433 176.600 0.094 0.000 1.048 24 K CA -1.075 55.181 56.287 -0.051 0.000 1.088 24 K CB 0.212 32.628 32.500 -0.140 0.000 0.884 24 K HN 0.380 nan 8.250 nan 0.000 0.478 25 P HA -0.120 nan 4.420 nan 0.000 0.265 25 P C -0.808 176.500 177.300 0.013 0.000 1.187 25 P CA -0.208 62.925 63.100 0.056 0.000 0.766 25 P CB 0.388 32.088 31.700 0.001 0.000 0.820 26 L N 4.610 125.778 121.223 -0.092 0.000 2.283 26 L HA 0.431 4.771 4.340 0.001 0.000 0.287 26 L C 0.029 176.850 176.870 -0.082 0.000 1.073 26 L CA 0.541 55.351 54.840 -0.050 0.000 0.822 26 L CB -0.309 41.750 42.059 0.000 0.000 1.186 26 L HN 0.465 nan 8.230 nan 0.000 0.436 27 T N 0.744 115.269 114.554 -0.049 0.000 2.916 27 T HA 0.740 5.091 4.350 0.001 0.000 0.292 27 T C 0.593 175.282 174.700 -0.019 0.000 1.064 27 T CA -0.316 61.751 62.100 -0.056 0.000 1.011 27 T CB 1.615 70.456 68.868 -0.045 0.000 1.152 27 T HN 1.342 nan 8.240 nan 0.000 0.510 28 G N -0.056 108.733 108.800 -0.019 0.000 2.132 28 G HA2 -0.174 3.787 3.960 0.001 0.000 0.234 28 G HA3 -0.174 3.787 3.960 0.001 0.000 0.234 28 G C -0.070 174.865 174.900 0.059 0.000 0.989 28 G CA -0.141 44.969 45.100 0.016 0.000 0.676 28 G HN 1.138 nan 8.290 nan 0.000 0.522 29 V N 2.428 122.381 119.914 0.064 0.000 2.488 29 V HA 0.426 4.547 4.120 0.001 0.000 0.277 29 V C 1.266 177.432 176.094 0.120 0.000 1.046 29 V CA -0.351 62.045 62.300 0.159 0.000 0.986 29 V CB 1.068 33.069 31.823 0.297 0.000 0.989 29 V HN 0.601 nan 8.190 nan 0.000 0.475 30 R N 2.535 123.123 120.500 0.147 0.000 2.389 30 R HA 0.359 4.700 4.340 0.001 0.000 0.295 30 R C 0.235 176.613 176.300 0.131 0.000 1.075 30 R CA -0.362 55.804 56.100 0.110 0.000 1.005 30 R CB 0.246 30.604 30.300 0.096 0.000 0.987 30 R HN 0.738 nan 8.270 nan 0.000 0.452 31 T N 1.483 116.089 114.554 0.087 0.000 2.903 31 T HA 0.326 4.677 4.350 0.001 0.000 0.314 31 T C 0.834 175.573 174.700 0.065 0.000 1.078 31 T CA -0.678 61.477 62.100 0.092 0.000 1.114 31 T CB 0.378 69.280 68.868 0.056 0.000 0.987 31 T HN 0.659 nan 8.240 nan 0.000 0.548 32 I N -0.702 119.902 120.570 0.056 0.000 3.023 32 I HA 0.529 4.700 4.170 0.001 0.000 0.312 32 I C -2.250 173.860 176.117 -0.011 0.000 1.056 32 I CA -3.390 57.900 61.300 -0.018 0.000 1.033 32 I CB 1.600 39.541 38.000 -0.097 0.000 1.233 32 I HN 0.283 nan 8.210 nan 0.000 0.462 33 P HA -0.096 nan 4.420 nan 0.000 0.216 33 P C 0.953 178.243 177.300 -0.017 0.000 1.153 33 P CA 1.393 64.478 63.100 -0.025 0.000 0.848 33 P CB 0.155 31.833 31.700 -0.037 0.000 0.787 34 E N -0.765 119.420 120.200 -0.025 0.000 2.153 34 E HA -0.037 4.314 4.350 0.001 0.000 0.194 34 E C 0.832 177.440 176.600 0.013 0.000 0.988 34 E CA 0.804 57.196 56.400 -0.014 0.000 0.811 34 E CB -0.311 29.377 29.700 -0.020 0.000 0.746 34 E HN 0.093 nan 8.360 nan 0.000 0.466 35 S N -0.659 115.063 115.700 0.036 0.000 2.526 35 S HA 0.330 4.801 4.470 0.001 0.000 0.293 35 S C -2.252 172.412 174.600 0.105 0.000 1.092 35 S CA -1.783 56.465 58.200 0.080 0.000 0.980 35 S CB 1.300 64.566 63.200 0.109 0.000 1.048 35 S HN -0.182 nan 8.310 nan 0.000 0.483 36 P HA 0.127 nan 4.420 nan 0.000 0.235 36 P C 0.454 177.835 177.300 0.134 0.000 1.177 36 P CA -0.192 62.968 63.100 0.100 0.000 0.785 36 P CB -0.176 31.568 31.700 0.074 0.000 0.885 37 F N 2.952 122.930 119.950 0.046 0.000 2.548 37 F HA -0.081 4.447 4.527 0.001 0.000 0.403 37 F C 1.263 177.102 175.800 0.064 0.000 1.004 37 F CA 1.060 59.094 58.000 0.058 0.000 1.177 37 F CB 0.456 39.498 39.000 0.069 0.000 0.974 37 F HN -0.020 nan 8.300 nan 0.000 0.541 38 S N 3.043 118.379 115.700 -0.607 0.000 2.733 38 S HA 0.642 5.112 4.470 0.001 0.000 0.247 38 S C 0.360 174.573 174.600 -0.645 0.000 1.043 38 S CA 0.055 57.995 58.200 -0.433 0.000 1.066 38 S CB 0.222 63.302 63.200 -0.200 0.000 1.045 38 S HN 1.324 nan 8.310 nan 0.000 0.586 39 G N 0.681 108.718 108.800 -1.272 0.000 2.341 39 G HA2 0.442 4.402 3.960 0.001 0.000 0.293 39 G HA3 0.442 4.402 3.960 0.001 0.000 0.293 39 G C -2.112 172.485 174.900 -0.506 0.000 1.298 39 G CA -1.170 43.487 45.100 -0.738 0.000 0.868 39 G HN 0.281 nan 8.290 nan 0.000 0.540 40 R N -0.206 120.145 120.500 -0.248 0.000 2.561 40 R HA 0.434 4.775 4.340 0.001 0.000 0.297 40 R C -0.223 175.888 176.300 -0.315 0.000 0.969 40 R CA -0.898 55.070 56.100 -0.221 0.000 0.879 40 R CB 2.061 32.200 30.300 -0.269 0.000 1.178 40 R HN 0.439 nan 8.270 nan 0.000 0.445 41 D N 1.097 121.419 120.400 -0.130 0.000 2.144 41 D HA -0.105 4.536 4.640 0.001 0.000 0.200 41 D C -0.076 176.243 176.300 0.032 0.000 0.978 41 D CA 1.161 55.141 54.000 -0.034 0.000 0.833 41 D CB -0.049 40.782 40.800 0.052 0.000 0.961 41 D HN 0.716 nan 8.370 nan 0.000 0.470 42 H N -1.366 117.730 119.070 0.044 0.000 2.839 42 H HA -0.157 4.400 4.556 0.001 0.000 0.298 42 H C 1.198 176.470 175.328 -0.093 0.000 1.224 42 H CA -0.224 55.835 56.048 0.019 0.000 1.144 42 H CB -1.568 28.200 29.762 0.011 0.000 1.372 42 H HN 0.203 nan 8.280 nan 0.000 0.408 43 I N -0.413 120.116 120.570 -0.068 0.000 2.286 43 I HA -0.153 4.018 4.170 0.001 0.000 0.248 43 I C 0.750 176.530 176.117 -0.563 0.000 1.115 43 I CA 1.008 62.111 61.300 -0.328 0.000 1.392 43 I CB 0.165 38.085 38.000 -0.133 0.000 1.065 43 I HN 0.121 nan 8.210 nan 0.000 0.418 44 L N -0.269 120.649 121.223 -0.508 0.000 2.409 44 L HA 0.451 4.792 4.340 0.001 0.000 0.272 44 L C -1.469 175.340 176.870 -0.102 0.000 0.980 44 L CA -0.499 54.047 54.840 -0.489 0.000 0.826 44 L CB 1.635 43.118 42.059 -0.959 0.000 1.268 44 L HN -0.071 nan 8.230 nan 0.000 0.407 45 F N 4.398 124.260 119.950 -0.147 0.000 2.577 45 F HA 0.787 5.314 4.527 0.001 0.000 0.344 45 F C 0.060 175.896 175.800 0.060 0.000 1.145 45 F CA -0.396 57.590 58.000 -0.024 0.000 0.996 45 F CB 1.440 40.328 39.000 -0.185 0.000 1.248 45 F HN 0.560 nan 8.300 nan 0.000 0.447 46 G N 4.391 113.111 108.800 -0.134 0.000 2.388 46 G HA2 0.613 4.574 3.960 0.001 0.000 0.330 46 G HA3 0.613 4.574 3.960 0.001 0.000 0.330 46 G C -2.043 172.596 174.900 -0.435 0.000 1.142 46 G CA -0.881 44.203 45.100 -0.027 0.000 0.908 46 G HN 0.712 nan 8.290 nan 0.000 0.473 47 V N 1.580 121.243 119.914 -0.417 0.000 2.888 47 V HA 0.575 4.695 4.120 0.001 0.000 0.309 47 V C -1.033 174.882 176.094 -0.299 0.000 1.114 47 V CA -1.179 60.917 62.300 -0.340 0.000 0.940 47 V CB 2.149 33.802 31.823 -0.283 0.000 1.021 47 V HN 0.835 nan 8.190 nan 0.000 0.426 48 N N 4.467 122.983 118.700 -0.307 0.000 2.476 48 N HA 0.618 5.359 4.740 0.001 0.000 0.257 48 N C -1.322 173.996 175.510 -0.319 0.000 0.970 48 N CA -0.429 52.321 53.050 -0.500 0.000 0.938 48 N CB 1.601 39.695 38.487 -0.655 0.000 1.144 48 N HN 0.492 nan 8.380 nan 0.000 0.500 49 V N 3.316 123.069 119.914 -0.270 0.000 2.483 49 V HA 0.323 4.444 4.120 0.001 0.000 0.295 49 V C -0.001 175.980 176.094 -0.187 0.000 1.035 49 V CA -0.637 61.570 62.300 -0.155 0.000 0.896 49 V CB 1.488 33.276 31.823 -0.058 0.000 0.986 49 V HN 0.592 nan 8.190 nan 0.000 0.447 50 K N 4.959 125.262 120.400 -0.161 0.000 2.394 50 K HA 0.629 4.950 4.320 0.001 0.000 0.260 50 K C -1.219 175.271 176.600 -0.184 0.000 0.967 50 K CA -0.514 55.676 56.287 -0.160 0.000 0.855 50 K CB 1.578 33.998 32.500 -0.133 0.000 1.101 50 K HN 0.725 nan 8.250 nan 0.000 0.433 51 I N 2.557 122.994 120.570 -0.222 0.000 2.441 51 I HA 0.371 4.542 4.170 0.001 0.000 0.295 51 I C -1.291 174.637 176.117 -0.315 0.000 0.994 51 I CA -0.199 60.916 61.300 -0.308 0.000 1.144 51 I CB 1.776 39.539 38.000 -0.395 0.000 1.314 51 I HN 0.662 nan 8.210 nan 0.000 0.445 52 S N 7.356 122.858 115.700 -0.331 0.000 2.619 52 S HA 0.669 5.140 4.470 0.001 0.000 0.280 52 S C -1.128 173.317 174.600 -0.258 0.000 1.150 52 S CA -0.533 57.499 58.200 -0.280 0.000 0.978 52 S CB 1.247 64.306 63.200 -0.235 0.000 1.041 52 S HN 0.673 nan 8.310 nan 0.000 0.485 53 V N 1.992 121.775 119.914 -0.218 0.000 2.864 53 V HA 1.085 5.206 4.120 0.001 0.000 0.314 53 V C 0.342 176.551 176.094 0.192 0.000 1.073 53 V CA -0.219 62.024 62.300 -0.095 0.000 0.956 53 V CB 1.259 32.944 31.823 -0.229 0.000 1.023 53 V HN 1.117 nan 8.190 nan 0.000 0.435 54 G N -0.134 108.782 108.800 0.193 0.000 2.642 54 G HA2 0.908 4.869 3.960 0.001 0.000 0.293 54 G HA3 0.908 4.869 3.960 0.001 0.000 0.293 54 G C -0.410 174.524 174.900 0.057 0.000 1.341 54 G CA -0.583 44.589 45.100 0.120 0.000 0.916 54 G HN 1.856 nan 8.290 nan 0.000 0.474 55 G N -1.409 107.392 108.800 0.001 0.000 2.380 55 G HA2 0.444 4.405 3.960 0.001 0.000 0.305 55 G HA3 0.444 4.405 3.960 0.001 0.000 0.305 55 G C 0.250 175.156 174.900 0.010 0.000 1.672 55 G CA 0.666 45.780 45.100 0.023 0.000 0.904 55 G HN 0.981 nan 8.290 nan 0.000 0.686 56 T N 0.173 114.725 114.554 -0.003 0.000 2.929 56 T HA -0.066 4.285 4.350 0.001 0.000 0.271 56 T C 2.071 176.782 174.700 0.018 0.000 1.085 56 T CA 2.110 64.202 62.100 -0.013 0.000 1.125 56 T CB -0.253 68.605 68.868 -0.016 0.000 0.874 56 T HN 0.442 nan 8.240 nan 0.000 0.494 57 K N 0.239 120.672 120.400 0.055 0.000 2.486 57 K HA 0.241 4.561 4.320 0.001 0.000 0.194 57 K C 1.628 178.277 176.600 0.082 0.000 1.033 57 K CA 0.301 56.629 56.287 0.068 0.000 1.004 57 K CB 0.036 32.594 32.500 0.097 0.000 0.798 57 K HN 0.370 nan 8.250 nan 0.000 0.495 58 L N 0.629 121.916 121.223 0.107 0.000 2.610 58 L HA -0.042 4.299 4.340 0.001 0.000 0.232 58 L C 1.805 178.770 176.870 0.159 0.000 1.149 58 L CA -0.080 54.836 54.840 0.125 0.000 0.872 58 L CB -0.191 41.979 42.059 0.185 0.000 0.992 58 L HN 0.166 nan 8.230 nan 0.000 0.447 59 L N 0.400 121.684 121.223 0.101 0.000 2.042 59 L HA -0.211 4.130 4.340 0.001 0.000 0.210 59 L C 2.675 179.621 176.870 0.127 0.000 1.076 59 L CA 2.535 57.433 54.840 0.097 0.000 0.749 59 L CB -0.756 41.311 42.059 0.014 0.000 0.893 59 L HN 0.411 nan 8.230 nan 0.000 0.432 60 T N -3.492 111.097 114.554 0.058 0.000 2.962 60 T HA -0.144 4.207 4.350 0.001 0.000 0.270 60 T C 2.039 176.734 174.700 -0.008 0.000 1.088 60 T CA 1.131 63.244 62.100 0.021 0.000 1.127 60 T CB -0.956 67.907 68.868 -0.008 0.000 0.883 60 T HN 0.554 nan 8.240 nan 0.000 0.493 61 S N 0.988 116.666 115.700 -0.037 0.000 2.399 61 S HA -0.055 4.415 4.470 0.001 0.000 0.231 61 S C 1.638 176.064 174.600 -0.290 0.000 1.022 61 S CA 0.588 58.667 58.200 -0.202 0.000 0.983 61 S CB -0.912 62.084 63.200 -0.339 0.000 0.803 61 S HN 0.499 nan 8.310 nan 0.000 0.480 62 F N 2.637 122.525 119.950 -0.103 0.000 2.147 62 F HA 0.087 4.615 4.527 0.001 0.000 0.291 62 F C 3.166 178.930 175.800 -0.059 0.000 1.093 62 F CA 1.389 59.340 58.000 -0.081 0.000 1.263 62 F CB -1.085 37.870 39.000 -0.075 0.000 1.036 62 F HN 0.357 nan 8.300 nan 0.000 0.481 63 T N -2.750 111.887 114.554 0.140 0.000 3.023 63 T HA -0.002 4.348 4.350 0.001 0.000 0.266 63 T C 1.481 176.194 174.700 0.022 0.000 1.093 63 T CA 0.868 63.006 62.100 0.064 0.000 1.129 63 T CB 0.021 68.915 68.868 0.042 0.000 0.899 63 T HN 0.030 nan 8.240 nan 0.000 0.491 64 K N 0.040 120.441 120.400 0.002 0.000 2.502 64 K HA 0.359 4.679 4.320 0.001 0.000 0.211 64 K C 1.385 177.963 176.600 -0.037 0.000 1.259 64 K CA 0.615 56.892 56.287 -0.016 0.000 0.983 64 K CB 0.796 33.286 32.500 -0.017 0.000 1.054 64 K HN 0.457 nan 8.250 nan 0.000 0.572 65 G N 3.014 111.778 108.800 -0.060 0.000 2.160 65 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 65 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 65 G C -0.560 174.289 174.900 -0.086 0.000 1.022 65 G CA 0.395 45.444 45.100 -0.085 0.000 0.741 65 G HN 0.282 nan 8.290 nan 0.000 0.508 66 D N -0.138 120.212 120.400 -0.084 0.000 2.347 66 D HA 0.358 4.999 4.640 0.001 0.000 0.235 66 D C 1.107 177.345 176.300 -0.104 0.000 1.149 66 D CA -0.575 53.379 54.000 -0.077 0.000 0.850 66 D CB -0.109 40.656 40.800 -0.057 0.000 1.061 66 D HN 0.309 nan 8.370 nan 0.000 0.487 67 N N 1.483 120.123 118.700 -0.100 0.000 2.322 67 N HA -0.007 4.734 4.740 0.001 0.000 0.194 67 N C 1.298 176.751 175.510 -0.095 0.000 1.126 67 N CA -0.203 52.780 53.050 -0.113 0.000 0.845 67 N CB 0.471 38.899 38.487 -0.098 0.000 0.976 67 N HN 0.189 nan 8.380 nan 0.000 0.475 68 S N 0.754 116.401 115.700 -0.088 0.000 2.374 68 S HA -0.072 4.399 4.470 0.001 0.000 0.227 68 S C 1.307 175.834 174.600 -0.121 0.000 1.037 68 S CA 1.020 59.169 58.200 -0.086 0.000 1.024 68 S CB -0.023 63.129 63.200 -0.080 0.000 0.861 68 S HN 0.369 nan 8.310 nan 0.000 0.456 69 L N 1.527 122.657 121.223 -0.154 0.000 2.791 69 L HA 0.260 4.601 4.340 0.001 0.000 0.239 69 L C -0.754 176.049 176.870 -0.112 0.000 1.203 69 L CA -0.227 54.453 54.840 -0.266 0.000 1.002 69 L CB 0.497 42.369 42.059 -0.312 0.000 1.295 69 L HN 0.028 nan 8.230 nan 0.000 0.504 70 V N 1.029 120.897 119.914 -0.077 0.000 2.348 70 V HA 0.137 4.257 4.120 0.001 0.000 0.270 70 V C 0.510 176.625 176.094 0.034 0.000 1.037 70 V CA -0.483 61.797 62.300 -0.033 0.000 0.872 70 V CB 1.647 33.385 31.823 -0.142 0.000 1.002 70 V HN -0.084 nan 8.190 nan 0.000 0.464 71 V N 5.780 125.759 119.914 0.108 0.000 2.403 71 V HA 0.259 4.380 4.120 0.001 0.000 0.265 71 V C 1.124 177.293 176.094 0.125 0.000 1.034 71 V CA -0.188 62.103 62.300 -0.015 0.000 1.036 71 V CB 0.600 32.254 31.823 -0.282 0.000 1.032 71 V HN 0.990 nan 8.190 nan 0.000 0.478 72 A N 4.591 127.458 122.820 0.078 0.000 2.587 72 A HA 0.164 4.484 4.320 0.001 0.000 0.235 72 A C 1.764 179.400 177.584 0.086 0.000 1.044 72 A CA 0.608 52.704 52.037 0.098 0.000 0.754 72 A CB 0.051 19.087 19.000 0.060 0.000 0.968 72 A HN 1.125 nan 8.150 nan 0.000 0.509 73 T N -0.156 114.456 114.554 0.097 0.000 2.788 73 T HA -0.220 4.131 4.350 0.001 0.000 0.268 73 T C 1.270 175.978 174.700 0.013 0.000 1.044 73 T CA 1.993 64.098 62.100 0.007 0.000 1.139 73 T CB -0.502 68.377 68.868 0.019 0.000 0.867 73 T HN 0.743 nan 8.240 nan 0.000 0.454 74 D N 1.038 121.463 120.400 0.042 0.000 2.149 74 D HA -0.092 4.549 4.640 0.001 0.000 0.198 74 D C 2.215 178.560 176.300 0.075 0.000 0.990 74 D CA 1.292 55.323 54.000 0.052 0.000 0.839 74 D CB -0.288 40.543 40.800 0.052 0.000 0.948 74 D HN 0.417 nan 8.370 nan 0.000 0.460 75 S N -0.691 115.060 115.700 0.085 0.000 2.383 75 S HA -0.111 4.360 4.470 0.001 0.000 0.227 75 S C 1.946 176.655 174.600 0.182 0.000 1.026 75 S CA 0.769 59.049 58.200 0.132 0.000 0.981 75 S CB -0.180 63.093 63.200 0.122 0.000 0.818 75 S HN 0.362 nan 8.310 nan 0.000 0.472 76 M N 1.257 120.918 119.600 0.102 0.000 2.159 76 M HA -0.112 4.369 4.480 0.001 0.000 0.263 76 M C 2.338 178.704 176.300 0.109 0.000 1.063 76 M CA 1.255 56.596 55.300 0.069 0.000 1.110 76 M CB -0.395 32.118 32.600 -0.144 0.000 1.374 76 M HN 0.210 nan 8.290 nan 0.000 0.411 77 K N 0.797 121.243 120.400 0.077 0.000 2.026 77 K HA -0.185 4.135 4.320 0.001 0.000 0.208 77 K C 1.516 178.201 176.600 0.141 0.000 1.048 77 K CA 1.580 57.917 56.287 0.083 0.000 0.929 77 K CB -0.192 32.343 32.500 0.059 0.000 0.713 77 K HN 0.297 nan 8.250 nan 0.000 0.439 78 N N 0.522 119.318 118.700 0.161 0.000 2.149 78 N HA -0.182 4.559 4.740 0.001 0.000 0.188 78 N C 1.659 177.308 175.510 0.231 0.000 1.019 78 N CA 1.139 54.293 53.050 0.174 0.000 0.857 78 N CB -0.470 38.114 38.487 0.162 0.000 0.997 78 N HN 0.218 nan 8.380 nan 0.000 0.426 79 F N 1.446 121.474 119.950 0.130 0.000 2.113 79 F HA 0.011 4.539 4.527 0.002 0.000 0.297 79 F C 2.182 178.068 175.800 0.143 0.000 1.103 79 F CA 0.884 58.977 58.000 0.155 0.000 1.248 79 F CB -0.245 38.847 39.000 0.153 0.000 0.999 79 F HN -0.111 nan 8.300 nan 0.000 0.475 80 I N 0.120 120.896 120.570 0.344 0.000 2.226 80 I HA -0.343 3.827 4.170 0.001 0.000 0.245 80 I C 2.354 178.657 176.117 0.310 0.000 1.100 80 I CA 1.604 63.060 61.300 0.261 0.000 1.374 80 I CB -0.516 37.584 38.000 0.166 0.000 1.057 80 I HN 0.247 nan 8.210 nan 0.000 0.413 81 Q N 0.367 120.299 119.800 0.220 0.000 2.079 81 Q HA -0.195 4.145 4.340 0.001 0.000 0.200 81 Q C 2.189 178.286 176.000 0.161 0.000 0.974 81 Q CA 1.286 57.195 55.803 0.176 0.000 0.840 81 Q CB -0.034 28.780 28.738 0.127 0.000 0.898 81 Q HN 0.436 nan 8.270 nan 0.000 0.430 82 K N -0.405 120.079 120.400 0.140 0.000 2.148 82 K HA -0.146 4.175 4.320 0.001 0.000 0.204 82 K C 1.757 178.393 176.600 0.059 0.000 1.050 82 K CA 1.122 57.452 56.287 0.071 0.000 0.942 82 K CB -0.054 32.452 32.500 0.009 0.000 0.724 82 K HN 0.270 nan 8.250 nan 0.000 0.446 83 H N 0.232 119.324 119.070 0.036 0.000 2.462 83 H HA -0.051 4.506 4.556 0.001 0.000 0.292 83 H C 1.683 177.316 175.328 0.509 0.000 1.049 83 H CA 0.761 56.922 56.048 0.189 0.000 1.334 83 H CB 0.058 29.786 29.762 -0.057 0.000 1.404 83 H HN 0.003 nan 8.280 nan 0.000 0.544 84 L N 0.329 121.862 121.223 0.516 0.000 2.141 84 L HA -0.017 4.324 4.340 0.001 0.000 0.209 84 L C 2.248 179.186 176.870 0.113 0.000 1.094 84 L CA 1.581 56.540 54.840 0.198 0.000 0.763 84 L CB -0.844 41.163 42.059 -0.087 0.000 0.908 84 L HN 0.221 nan 8.230 nan 0.000 0.437 85 A N -0.824 122.061 122.820 0.109 0.000 1.902 85 A HA -0.205 4.116 4.320 0.001 0.000 0.217 85 A C 2.395 180.002 177.584 0.039 0.000 1.181 85 A CA 2.030 54.098 52.037 0.053 0.000 0.623 85 A CB -1.000 18.022 19.000 0.038 0.000 0.818 85 A HN 0.636 nan 8.150 nan 0.000 0.443 86 S N -2.545 113.196 115.700 0.069 0.000 2.548 86 S HA 0.097 4.568 4.470 0.001 0.000 0.215 86 S C 0.492 175.101 174.600 0.014 0.000 0.976 86 S CA -0.296 57.922 58.200 0.030 0.000 0.908 86 S CB -0.484 62.714 63.200 -0.004 0.000 0.781 86 S HN 0.413 nan 8.310 nan 0.000 0.519 87 Y N 4.119 124.382 120.300 -0.062 0.000 2.544 87 Y HA 0.280 4.831 4.550 0.002 0.000 0.330 87 Y C 1.395 177.119 175.900 -0.292 0.000 1.136 87 Y CA 0.238 58.175 58.100 -0.271 0.000 1.417 87 Y CB 0.727 39.185 38.460 -0.003 0.000 1.229 87 Y HN 0.300 nan 8.280 nan 0.000 0.532 88 T N 1.585 115.634 114.554 -0.842 0.000 3.069 88 T HA 0.390 4.741 4.350 0.001 0.000 0.252 88 T C 0.845 175.052 174.700 -0.820 0.000 1.053 88 T CA 0.128 61.837 62.100 -0.651 0.000 0.964 88 T CB -0.232 68.387 68.868 -0.416 0.000 1.005 88 T HN 0.690 nan 8.240 nan 0.000 0.532 89 G N 1.261 109.103 108.800 -1.596 0.000 2.531 89 G HA2 0.462 4.423 3.960 0.001 0.000 0.281 89 G HA3 0.462 4.423 3.960 0.001 0.000 0.281 89 G C 0.666 175.185 174.900 -0.635 0.000 1.382 89 G CA 0.121 44.597 45.100 -1.040 0.000 1.045 89 G HN 0.361 nan 8.290 nan 0.000 0.533 90 T N -3.769 110.671 114.554 -0.190 0.000 3.087 90 T HA 0.328 4.679 4.350 0.001 0.000 0.283 90 T C 0.575 175.347 174.700 0.120 0.000 0.956 90 T CA 0.745 62.825 62.100 -0.034 0.000 0.894 90 T CB -0.003 68.871 68.868 0.011 0.000 1.160 90 T HN 0.955 nan 8.240 nan 0.000 0.532 91 T N -1.199 113.461 114.554 0.176 0.000 2.896 91 T HA 0.673 5.024 4.350 0.001 0.000 0.297 91 T C 1.008 175.918 174.700 0.351 0.000 1.108 91 T CA -0.962 61.285 62.100 0.244 0.000 1.004 91 T CB 1.316 70.225 68.868 0.068 0.000 1.159 91 T HN -0.020 nan 8.240 nan 0.000 0.499 92 I N 0.476 121.308 120.570 0.436 0.000 2.226 92 I HA -0.127 4.043 4.170 0.001 0.000 0.245 92 I C 2.517 178.814 176.117 0.299 0.000 1.100 92 I CA 1.373 62.923 61.300 0.417 0.000 1.374 92 I CB -0.389 37.812 38.000 0.335 0.000 1.057 92 I HN 0.736 nan 8.210 nan 0.000 0.413 93 E N 1.103 121.486 120.200 0.305 0.000 2.085 93 E HA -0.179 4.171 4.350 0.001 0.000 0.194 93 E C 2.244 178.993 176.600 0.249 0.000 0.994 93 E CA 1.529 58.103 56.400 0.289 0.000 0.801 93 E CB -0.478 29.456 29.700 0.389 0.000 0.743 93 E HN 0.550 nan 8.360 nan 0.000 0.453 94 G N -0.320 108.631 108.800 0.252 0.000 2.430 94 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 94 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 94 G C 1.334 176.208 174.900 -0.044 0.000 1.146 94 G CA 0.268 45.432 45.100 0.107 0.000 0.793 94 G HN 0.254 nan 8.290 nan 0.000 0.537 95 F N 1.340 121.057 119.950 -0.388 0.000 2.186 95 F HA 0.118 4.646 4.527 0.001 0.000 0.299 95 F C 2.276 177.889 175.800 -0.311 0.000 1.090 95 F CA 0.798 58.294 58.000 -0.840 0.000 1.307 95 F CB -0.143 38.436 39.000 -0.703 0.000 1.019 95 F HN 0.026 nan 8.300 nan 0.000 0.489 96 L N -0.009 121.023 121.223 -0.317 0.000 2.027 96 L HA -0.174 4.167 4.340 0.001 0.000 0.206 96 L C 2.640 179.324 176.870 -0.311 0.000 1.074 96 L CA 1.734 56.361 54.840 -0.355 0.000 0.745 96 L CB -0.969 40.989 42.059 -0.169 0.000 0.898 96 L HN 0.149 nan 8.230 nan 0.000 0.433 97 E N 0.253 120.308 120.200 -0.242 0.000 2.097 97 E HA -0.301 4.049 4.350 0.001 0.000 0.196 97 E C 2.149 178.645 176.600 -0.174 0.000 1.000 97 E CA 1.774 58.021 56.400 -0.255 0.000 0.804 97 E CB -0.294 29.074 29.700 -0.553 0.000 0.740 97 E HN 0.454 nan 8.360 nan 0.000 0.454 98 Y N 1.164 121.295 120.300 -0.282 0.000 2.145 98 Y HA -0.206 4.345 4.550 0.001 0.000 0.286 98 Y C 2.390 178.217 175.900 -0.122 0.000 1.145 98 Y CA 1.636 59.654 58.100 -0.136 0.000 1.148 98 Y CB -0.605 37.840 38.460 -0.024 0.000 0.981 98 Y HN -0.130 nan 8.280 nan 0.000 0.507 99 V N 0.584 120.255 119.914 -0.404 0.000 2.255 99 V HA -0.355 3.766 4.120 0.001 0.000 0.247 99 V C 2.721 178.684 176.094 -0.219 0.000 1.051 99 V CA 2.028 64.076 62.300 -0.420 0.000 1.018 99 V CB -1.699 29.792 31.823 -0.553 0.000 0.641 99 V HN 0.563 nan 8.190 nan 0.000 0.445 100 A N -0.430 122.251 122.820 -0.231 0.000 1.865 100 A HA -0.253 4.068 4.320 0.001 0.000 0.217 100 A C 2.403 179.946 177.584 -0.069 0.000 1.191 100 A CA 2.693 54.635 52.037 -0.159 0.000 0.623 100 A CB -1.171 17.722 19.000 -0.178 0.000 0.826 100 A HN 0.502 nan 8.150 nan 0.000 0.444 101 T N -0.384 114.124 114.554 -0.076 0.000 2.635 101 T HA -0.186 4.165 4.350 0.001 0.000 0.267 101 T C 2.304 176.993 174.700 -0.017 0.000 1.040 101 T CA 2.087 64.165 62.100 -0.036 0.000 1.156 101 T CB -0.463 68.392 68.868 -0.022 0.000 0.863 101 T HN 0.589 nan 8.240 nan 0.000 0.430 102 S N 0.075 115.751 115.700 -0.040 0.000 2.402 102 S HA -0.068 4.402 4.470 0.001 0.000 0.229 102 S C 1.773 176.462 174.600 0.149 0.000 1.021 102 S CA 0.826 59.044 58.200 0.030 0.000 0.974 102 S CB -0.561 62.606 63.200 -0.056 0.000 0.800 102 S HN 0.453 nan 8.310 nan 0.000 0.484 103 F N 1.877 121.786 119.950 -0.067 0.000 2.113 103 F HA 0.128 4.656 4.527 0.001 0.000 0.297 103 F C 1.907 177.603 175.800 -0.173 0.000 1.103 103 F CA 1.363 59.165 58.000 -0.330 0.000 1.248 103 F CB -0.255 38.411 39.000 -0.557 0.000 0.999 103 F HN 0.165 nan 8.300 nan 0.000 0.475 104 L N -0.030 121.223 121.223 0.049 0.000 2.083 104 L HA -0.244 4.097 4.340 0.001 0.000 0.209 104 L C 2.350 179.169 176.870 -0.085 0.000 1.083 104 L CA 1.521 56.358 54.840 -0.006 0.000 0.752 104 L CB -0.696 41.372 42.059 0.015 0.000 0.899 104 L HN 0.129 nan 8.230 nan 0.000 0.433 105 K N -0.011 120.338 120.400 -0.086 0.000 2.103 105 K HA -0.191 4.129 4.320 0.001 0.000 0.204 105 K C 2.153 178.647 176.600 -0.175 0.000 1.052 105 K CA 0.958 57.190 56.287 -0.092 0.000 0.945 105 K CB 0.052 32.520 32.500 -0.052 0.000 0.722 105 K HN -0.029 nan 8.250 nan 0.000 0.443 106 K N 0.121 120.341 120.400 -0.300 0.000 2.103 106 K HA -0.075 4.246 4.320 0.001 0.000 0.204 106 K C -0.240 175.900 176.600 -0.768 0.000 1.052 106 K CA 1.226 57.177 56.287 -0.560 0.000 0.945 106 K CB 0.182 32.233 32.500 -0.749 0.000 0.722 106 K HN -0.010 nan 8.250 nan 0.000 0.443 107 Y N 0.603 120.686 120.300 -0.361 0.000 2.686 107 Y HA 0.208 4.759 4.550 0.002 0.000 0.331 107 Y C 0.875 176.608 175.900 -0.279 0.000 0.996 107 Y CA -0.623 57.269 58.100 -0.346 0.000 1.293 107 Y CB 1.218 39.282 38.460 -0.660 0.000 1.092 107 Y HN 0.082 nan 8.280 nan 0.000 0.524 108 S N -0.010 115.706 115.700 0.027 0.000 2.453 108 S HA -0.195 4.276 4.470 0.001 0.000 0.231 108 S C 1.596 176.227 174.600 0.051 0.000 1.005 108 S CA 1.391 59.605 58.200 0.024 0.000 0.949 108 S CB -0.540 62.686 63.200 0.043 0.000 0.774 108 S HN 0.794 nan 8.310 nan 0.000 0.510 109 H N 0.694 119.796 119.070 0.053 0.000 2.559 109 H HA 0.257 4.814 4.556 0.001 0.000 0.273 109 H C 0.425 175.792 175.328 0.065 0.000 1.000 109 H CA -0.012 56.067 56.048 0.050 0.000 1.195 109 H CB -0.493 29.298 29.762 0.048 0.000 1.368 109 H HN 0.348 nan 8.280 nan 0.000 0.592 110 I N 2.360 122.760 120.570 -0.282 0.000 2.342 110 I HA 0.051 4.222 4.170 0.001 0.000 0.291 110 I C 0.869 176.972 176.117 -0.024 0.000 1.010 110 I CA 0.034 61.252 61.300 -0.136 0.000 1.308 110 I CB 1.630 39.569 38.000 -0.101 0.000 1.400 110 I HN 0.208 nan 8.210 nan 0.000 0.488 111 E N 4.763 124.969 120.200 0.010 0.000 2.307 111 E HA 0.042 4.393 4.350 0.001 0.000 0.195 111 E C -0.186 176.428 176.600 0.023 0.000 0.975 111 E CA 0.505 56.915 56.400 0.017 0.000 0.878 111 E CB 0.590 30.301 29.700 0.017 0.000 0.845 111 E HN 0.562 nan 8.360 nan 0.000 0.488 112 K N 0.334 120.756 120.400 0.037 0.000 2.523 112 K HA 0.518 4.838 4.320 0.001 0.000 0.257 112 K C -1.348 175.261 176.600 0.015 0.000 0.932 112 K CA -0.708 55.603 56.287 0.040 0.000 0.812 112 K CB 2.182 34.735 32.500 0.088 0.000 1.326 112 K HN -0.052 nan 8.250 nan 0.000 0.433 113 I N 0.704 121.241 120.570 -0.055 0.000 2.582 113 I HA 0.404 4.575 4.170 0.001 0.000 0.292 113 I C -1.580 174.416 176.117 -0.203 0.000 1.066 113 I CA -0.365 60.839 61.300 -0.161 0.000 1.053 113 I CB 2.377 40.238 38.000 -0.231 0.000 1.241 113 I HN 0.812 nan 8.210 nan 0.000 0.421 114 S N 7.333 122.880 115.700 -0.255 0.000 2.532 114 S HA 0.748 5.219 4.470 0.001 0.000 0.299 114 S C -1.256 173.159 174.600 -0.308 0.000 1.105 114 S CA -0.551 57.472 58.200 -0.294 0.000 1.018 114 S CB 1.019 64.080 63.200 -0.232 0.000 1.021 114 S HN 0.548 nan 8.310 nan 0.000 0.483 115 L N 5.071 126.079 121.223 -0.359 0.000 2.385 115 L HA 0.657 4.998 4.340 0.001 0.000 0.273 115 L C -0.942 175.814 176.870 -0.190 0.000 0.990 115 L CA -0.551 54.120 54.840 -0.280 0.000 0.821 115 L CB 1.909 43.791 42.059 -0.296 0.000 1.279 115 L HN 0.591 nan 8.230 nan 0.000 0.412 116 I N 1.826 122.341 120.570 -0.091 0.000 2.433 116 I HA 0.607 4.778 4.170 0.001 0.000 0.292 116 I C 0.264 176.356 176.117 -0.041 0.000 1.001 116 I CA -0.330 60.967 61.300 -0.006 0.000 1.119 116 I CB 2.031 40.045 38.000 0.024 0.000 1.289 116 I HN 0.639 nan 8.210 nan 0.000 0.438 117 G N 4.900 113.699 108.800 -0.003 0.000 2.644 117 G HA2 0.559 4.520 3.960 0.001 0.000 0.300 117 G HA3 0.559 4.520 3.960 0.001 0.000 0.300 117 G C -0.998 173.912 174.900 0.017 0.000 1.395 117 G CA -0.382 44.724 45.100 0.010 0.000 0.964 117 G HN 0.594 nan 8.290 nan 0.000 0.511 118 E N 2.131 122.312 120.200 -0.031 0.000 2.113 118 E HA 0.134 4.485 4.350 0.001 0.000 0.273 118 E C -0.206 176.361 176.600 -0.055 0.000 0.924 118 E CA -0.548 55.859 56.400 0.012 0.000 0.764 118 E CB 2.304 31.976 29.700 -0.047 0.000 1.104 118 E HN 0.644 nan 8.360 nan 0.000 0.406 119 E N 3.340 123.555 120.200 0.026 0.000 2.534 119 E HA -0.065 4.286 4.350 0.001 0.000 0.264 119 E C -0.644 175.889 176.600 -0.111 0.000 0.981 119 E CA 0.285 56.650 56.400 -0.058 0.000 0.948 119 E CB 0.534 30.259 29.700 0.041 0.000 0.934 119 E HN 0.446 nan 8.360 nan 0.000 0.459 120 I N 7.506 127.988 120.570 -0.146 0.000 2.388 120 I HA 0.232 4.402 4.170 0.001 0.000 0.281 120 I C -2.081 173.855 176.117 -0.302 0.000 1.046 120 I CA -2.092 59.106 61.300 -0.168 0.000 1.187 120 I CB 1.136 39.144 38.000 0.014 0.000 1.351 120 I HN 0.313 nan 8.210 nan 0.000 0.472 121 P HA 0.295 nan 4.420 nan 0.000 0.279 121 P C -1.068 175.935 177.300 -0.494 0.000 1.239 121 P CA -0.077 62.899 63.100 -0.207 0.000 0.789 121 P CB 0.713 32.388 31.700 -0.042 0.000 0.933 122 F N 0.349 120.319 119.950 0.033 0.000 2.520 122 F HA 0.395 4.923 4.527 0.001 0.000 0.322 122 F C 0.943 176.801 175.800 0.097 0.000 1.103 122 F CA -0.662 57.366 58.000 0.047 0.000 0.926 122 F CB 2.076 41.061 39.000 -0.025 0.000 1.154 122 F HN 0.206 nan 8.300 nan 0.000 0.453 123 E N 0.374 120.738 120.200 0.273 0.000 2.227 123 E HA 0.434 4.785 4.350 0.001 0.000 0.268 123 E C -0.420 176.336 176.600 0.260 0.000 0.990 123 E CA -0.910 55.614 56.400 0.207 0.000 0.856 123 E CB 1.600 31.366 29.700 0.110 0.000 1.159 123 E HN 0.643 nan 8.360 nan 0.000 0.401 124 T N -1.119 113.527 114.554 0.153 0.000 2.882 124 T HA 0.393 4.744 4.350 0.001 0.000 0.287 124 T C 0.274 174.898 174.700 -0.126 0.000 1.014 124 T CA -0.759 61.364 62.100 0.038 0.000 1.049 124 T CB 1.190 70.050 68.868 -0.013 0.000 1.001 124 T HN 0.552 nan 8.240 nan 0.000 0.525 125 T N -1.113 113.303 114.554 -0.231 0.000 2.907 125 T HA 0.679 5.030 4.350 0.001 0.000 0.290 125 T C -0.876 173.635 174.700 -0.315 0.000 1.066 125 T CA -0.976 60.972 62.100 -0.253 0.000 1.012 125 T CB 0.928 69.723 68.868 -0.123 0.000 1.184 125 T HN 0.445 nan 8.240 nan 0.000 0.522 126 F N 0.963 120.892 119.950 -0.034 0.000 2.396 126 F HA 0.706 5.234 4.527 0.001 0.000 0.343 126 F C 0.777 176.551 175.800 -0.042 0.000 1.104 126 F CA -0.352 57.629 58.000 -0.031 0.000 1.161 126 F CB 1.212 40.203 39.000 -0.014 0.000 1.146 126 F HN 1.015 nan 8.300 nan 0.000 0.522 127 A N 1.729 124.647 122.820 0.164 0.000 2.549 127 A HA 0.710 5.031 4.320 0.001 0.000 0.297 127 A C -1.267 176.359 177.584 0.069 0.000 1.061 127 A CA -0.827 51.257 52.037 0.078 0.000 0.690 127 A CB 1.512 20.519 19.000 0.012 0.000 1.287 127 A HN 0.863 nan 8.150 nan 0.000 0.402 128 V N -0.135 119.802 119.914 0.039 0.000 2.383 128 V HA 0.694 4.815 4.120 0.001 0.000 0.275 128 V C -0.553 175.550 176.094 0.016 0.000 1.036 128 V CA -0.448 61.866 62.300 0.024 0.000 0.889 128 V CB 0.579 32.408 31.823 0.009 0.000 0.985 128 V HN 0.688 nan 8.190 nan 0.000 0.459 129 K N 4.895 125.304 120.400 0.016 0.000 2.389 129 K HA 0.518 4.838 4.320 0.001 0.000 0.261 129 K C 0.042 176.647 176.600 0.008 0.000 1.014 129 K CA -0.526 55.767 56.287 0.010 0.000 0.920 129 K CB 0.754 33.261 32.500 0.012 0.000 1.149 129 K HN 0.753 nan 8.250 nan 0.000 0.444 130 N N 2.150 120.853 118.700 0.005 0.000 2.714 130 N HA -0.231 4.510 4.740 0.001 0.000 0.250 130 N C 0.639 176.150 175.510 0.002 0.000 1.117 130 N CA 1.492 54.544 53.050 0.003 0.000 0.719 130 N CB -0.964 37.525 38.487 0.003 0.000 1.081 130 N HN 1.098 nan 8.380 nan 0.000 0.557 131 G N -1.032 107.769 108.800 0.002 0.000 2.278 131 G HA2 -0.261 3.700 3.960 0.001 0.000 0.210 131 G HA3 -0.261 3.700 3.960 0.001 0.000 0.210 131 G C -0.162 174.737 174.900 -0.001 0.000 1.000 131 G CA 0.195 45.295 45.100 -0.001 0.000 0.635 131 G HN 0.638 nan 8.290 nan 0.000 0.495 132 N N -0.002 118.701 118.700 0.005 0.000 2.321 132 N HA 0.600 5.340 4.740 0.001 0.000 0.299 132 N C -0.151 175.371 175.510 0.019 0.000 1.048 132 N CA -0.756 52.299 53.050 0.008 0.000 0.836 132 N CB 1.112 39.605 38.487 0.011 0.000 1.269 132 N HN 0.370 nan 8.380 nan 0.000 0.486 133 R N 2.539 123.049 120.500 0.016 0.000 2.308 133 R HA 0.722 5.063 4.340 0.001 0.000 0.305 133 R C -1.163 175.199 176.300 0.104 0.000 1.053 133 R CA -0.230 55.896 56.100 0.043 0.000 0.957 133 R CB 0.369 30.650 30.300 -0.033 0.000 1.022 133 R HN 0.665 nan 8.270 nan 0.000 0.461 134 A N 2.813 125.735 122.820 0.171 0.000 2.536 134 A HA 0.627 4.948 4.320 0.001 0.000 0.293 134 A C -1.445 176.226 177.584 0.145 0.000 1.119 134 A CA -0.475 51.663 52.037 0.169 0.000 0.654 134 A CB 0.751 19.800 19.000 0.081 0.000 1.291 134 A HN 0.817 nan 8.150 nan 0.000 0.439 135 A N 0.529 123.374 122.820 0.041 0.000 2.520 135 A HA 0.528 4.849 4.320 0.001 0.000 0.245 135 A C 0.703 178.244 177.584 -0.072 0.000 1.072 135 A CA 0.855 52.850 52.037 -0.070 0.000 0.761 135 A CB -0.303 18.659 19.000 -0.064 0.000 1.004 135 A HN 1.744 nan 8.150 nan 0.000 0.499 136 S N 0.407 116.017 115.700 -0.150 0.000 2.580 136 S HA 0.225 4.696 4.470 0.001 0.000 0.274 136 S C 1.117 175.561 174.600 -0.260 0.000 1.329 136 S CA 0.116 58.197 58.200 -0.199 0.000 1.036 136 S CB 0.433 63.464 63.200 -0.282 0.000 0.919 136 S HN 0.793 nan 8.310 nan 0.000 0.515 137 E N 4.468 124.572 120.200 -0.160 0.000 2.498 137 E HA 0.129 4.480 4.350 0.001 0.000 0.203 137 E C 0.646 177.243 176.600 -0.005 0.000 1.013 137 E CA 0.251 56.636 56.400 -0.026 0.000 0.927 137 E CB -0.050 29.697 29.700 0.077 0.000 1.012 137 E HN 0.674 nan 8.360 nan 0.000 0.482 138 L N -0.041 121.060 121.223 -0.204 0.000 2.663 138 L HA 0.296 4.637 4.340 0.001 0.000 0.218 138 L C 0.435 177.176 176.870 -0.215 0.000 1.043 138 L CA 0.068 54.864 54.840 -0.074 0.000 0.876 138 L CB 0.962 43.002 42.059 -0.032 0.000 1.263 138 L HN -0.141 nan 8.230 nan 0.000 0.486 139 V N 0.845 120.473 119.914 -0.477 0.000 2.394 139 V HA 0.403 4.524 4.120 0.001 0.000 0.282 139 V C -0.881 174.807 176.094 -0.677 0.000 1.031 139 V CA -0.303 61.772 62.300 -0.374 0.000 0.881 139 V CB 1.349 33.050 31.823 -0.204 0.000 0.982 139 V HN -0.041 nan 8.190 nan 0.000 0.451 140 F N 2.668 122.607 119.950 -0.019 0.000 2.599 140 F HA 0.566 5.094 4.527 0.001 0.000 0.311 140 F C -0.037 175.816 175.800 0.089 0.000 1.076 140 F CA -0.951 57.064 58.000 0.024 0.000 0.937 140 F CB 2.126 41.123 39.000 -0.007 0.000 1.282 140 F HN 0.272 nan 8.300 nan 0.000 0.460 141 K N 2.681 123.267 120.400 0.310 0.000 2.293 141 K HA 0.320 4.641 4.320 0.001 0.000 0.267 141 K C -0.640 176.111 176.600 0.252 0.000 1.010 141 K CA -0.722 55.692 56.287 0.213 0.000 0.875 141 K CB 1.105 33.674 32.500 0.115 0.000 1.106 141 K HN 0.672 nan 8.250 nan 0.000 0.450 142 K N 2.562 123.090 120.400 0.213 0.000 2.412 142 K HA 0.024 4.345 4.320 0.001 0.000 0.281 142 K C -0.714 175.833 176.600 -0.089 0.000 1.027 142 K CA 0.002 56.276 56.287 -0.023 0.000 0.989 142 K CB 0.871 33.354 32.500 -0.029 0.000 0.935 142 K HN 0.500 nan 8.250 nan 0.000 0.475 143 S N 3.278 118.865 115.700 -0.188 0.000 2.475 143 S HA 0.378 4.849 4.470 0.001 0.000 0.298 143 S C 0.052 174.590 174.600 -0.103 0.000 1.119 143 S CA -0.831 57.312 58.200 -0.095 0.000 1.085 143 S CB 1.069 64.238 63.200 -0.052 0.000 1.028 143 S HN 0.704 nan 8.310 nan 0.000 0.489 144 R N 2.710 123.180 120.500 -0.050 0.000 2.507 144 R HA 0.388 4.728 4.340 0.001 0.000 0.298 144 R C 0.252 176.558 176.300 0.009 0.000 0.999 144 R CA -0.156 55.923 56.100 -0.034 0.000 1.082 144 R CB -0.033 30.250 30.300 -0.029 0.000 1.246 144 R HN 0.486 nan 8.270 nan 0.000 0.553 145 N N 1.004 119.717 118.700 0.022 0.000 2.577 145 N HA -0.000 4.741 4.740 0.001 0.000 0.296 145 N C -0.073 175.493 175.510 0.093 0.000 1.357 145 N CA -0.340 52.730 53.050 0.034 0.000 0.896 145 N CB -0.196 38.301 38.487 0.018 0.000 1.102 145 N HN 0.109 nan 8.380 nan 0.000 0.506 146 E N 0.566 120.787 120.200 0.034 0.000 2.418 146 E HA 0.000 4.351 4.350 0.001 0.000 0.261 146 E C -0.995 175.644 176.600 0.065 0.000 1.070 146 E CA 0.108 56.493 56.400 -0.024 0.000 0.931 146 E CB 0.095 29.756 29.700 -0.066 0.000 0.954 146 E HN 0.522 nan 8.360 nan 0.000 0.439 147 Y N -1.509 118.772 120.300 -0.031 0.000 2.513 147 Y HA 0.690 5.241 4.550 0.001 0.000 0.340 147 Y C -0.802 175.089 175.900 -0.015 0.000 1.055 147 Y CA -1.132 56.949 58.100 -0.032 0.000 1.020 147 Y CB 0.753 39.178 38.460 -0.057 0.000 1.301 147 Y HN 0.654 nan 8.280 nan 0.000 0.453 148 A N 2.035 124.920 122.820 0.109 0.000 2.386 148 A HA 0.692 5.013 4.320 0.001 0.000 0.248 148 A C 0.281 177.924 177.584 0.098 0.000 1.082 148 A CA 0.424 52.504 52.037 0.072 0.000 0.789 148 A CB 0.040 19.119 19.000 0.131 0.000 1.025 148 A HN 1.184 nan 8.150 nan 0.000 0.490 149 T N -2.224 112.331 114.554 0.003 0.000 2.887 149 T HA 0.855 5.206 4.350 0.001 0.000 0.292 149 T C -0.563 174.117 174.700 -0.033 0.000 1.087 149 T CA -0.146 61.958 62.100 0.007 0.000 1.009 149 T CB 1.778 70.621 68.868 -0.041 0.000 1.203 149 T HN 2.183 nan 8.240 nan 0.000 0.518 150 A N 0.641 123.466 122.820 0.008 0.000 2.589 150 A HA 0.738 5.059 4.320 0.001 0.000 0.296 150 A C -2.039 175.593 177.584 0.079 0.000 1.062 150 A CA -0.889 51.166 52.037 0.029 0.000 0.686 150 A CB 1.419 20.474 19.000 0.091 0.000 1.282 150 A HN 1.290 nan 8.150 nan 0.000 0.404 151 Y N 1.030 121.287 120.300 -0.072 0.000 2.470 151 Y HA 0.725 5.276 4.550 0.001 0.000 0.341 151 Y C -1.952 173.916 175.900 -0.054 0.000 1.021 151 Y CA -1.085 56.967 58.100 -0.080 0.000 1.025 151 Y CB 1.844 40.240 38.460 -0.105 0.000 1.266 151 Y HN 0.905 nan 8.280 nan 0.000 0.448 152 L N 5.766 126.498 121.223 -0.818 0.000 2.470 152 L HA 0.537 4.878 4.340 0.001 0.000 0.268 152 L C -1.936 174.481 176.870 -0.756 0.000 0.964 152 L CA -0.349 54.124 54.840 -0.612 0.000 0.839 152 L CB 2.124 44.020 42.059 -0.272 0.000 1.276 152 L HN 0.791 nan 8.230 nan 0.000 0.403 153 N N 4.475 122.852 118.700 -0.538 0.000 2.417 153 N HA 0.696 5.437 4.740 0.001 0.000 0.274 153 N C -1.265 174.150 175.510 -0.159 0.000 0.987 153 N CA -0.392 52.465 53.050 -0.322 0.000 0.912 153 N CB 1.315 39.694 38.487 -0.179 0.000 1.177 153 N HN 0.693 nan 8.380 nan 0.000 0.490 154 M N 3.478 123.000 119.600 -0.131 0.000 2.465 154 M HA 0.573 5.053 4.480 0.001 0.000 0.316 154 M C -1.626 174.649 176.300 -0.042 0.000 1.121 154 M CA -0.793 54.465 55.300 -0.071 0.000 0.934 154 M CB 1.608 34.163 32.600 -0.075 0.000 1.692 154 M HN 0.204 nan 8.290 nan 0.000 0.444 155 V N 3.417 123.321 119.914 -0.017 0.000 2.876 155 V HA 0.587 4.708 4.120 0.001 0.000 0.312 155 V C -0.873 175.223 176.094 0.003 0.000 1.085 155 V CA -0.868 61.431 62.300 -0.001 0.000 0.945 155 V CB 2.356 34.184 31.823 0.008 0.000 1.017 155 V HN 0.848 nan 8.190 nan 0.000 0.428 156 R N 3.128 123.633 120.500 0.007 0.000 2.275 156 R HA 0.403 4.744 4.340 0.001 0.000 0.326 156 R C -0.452 175.854 176.300 0.009 0.000 0.973 156 R CA -0.544 55.560 56.100 0.007 0.000 0.854 156 R CB 0.555 30.858 30.300 0.006 0.000 1.156 156 R HN 0.771 nan 8.270 nan 0.000 0.487 157 N N 2.367 121.073 118.700 0.009 0.000 2.326 157 N HA -0.037 4.703 4.740 0.001 0.000 0.239 157 N C 0.750 176.266 175.510 0.009 0.000 1.301 157 N CA -0.128 52.927 53.050 0.010 0.000 0.909 157 N CB 0.578 39.071 38.487 0.010 0.000 1.156 157 N HN 0.600 nan 8.380 nan 0.000 0.462 158 E N 0.103 120.308 120.200 0.008 0.000 2.085 158 E HA -0.210 4.141 4.350 0.001 0.000 0.194 158 E C 0.253 176.858 176.600 0.008 0.000 0.994 158 E CA 1.334 57.738 56.400 0.008 0.000 0.801 158 E CB -0.148 29.556 29.700 0.007 0.000 0.743 158 E HN 0.610 nan 8.360 nan 0.000 0.453 159 D N 0.025 120.430 120.400 0.008 0.000 2.348 159 D HA -0.109 4.532 4.640 0.001 0.000 0.248 159 D C 0.333 176.637 176.300 0.007 0.000 1.142 159 D CA 0.144 54.148 54.000 0.007 0.000 0.904 159 D CB -0.317 40.487 40.800 0.008 0.000 0.901 159 D HN -0.026 nan 8.370 nan 0.000 0.523 160 N N -0.644 118.061 118.700 0.007 0.000 2.828 160 N HA -0.177 4.563 4.740 0.001 0.000 0.248 160 N C -0.657 174.857 175.510 0.006 0.000 1.044 160 N CA 1.337 54.390 53.050 0.006 0.000 0.851 160 N CB -1.726 36.764 38.487 0.005 0.000 1.136 160 N HN 0.644 nan 8.380 nan 0.000 0.572 161 T N -1.538 113.021 114.554 0.008 0.000 2.902 161 T HA 0.652 5.003 4.350 0.001 0.000 0.280 161 T C 0.624 175.330 174.700 0.009 0.000 0.992 161 T CA -0.825 61.281 62.100 0.009 0.000 1.015 161 T CB 1.633 70.508 68.868 0.012 0.000 1.044 161 T HN 0.177 nan 8.240 nan 0.000 0.520 162 L N 2.303 123.533 121.223 0.011 0.000 2.305 162 L HA 0.521 4.861 4.340 0.001 0.000 0.284 162 L C 0.108 176.988 176.870 0.017 0.000 1.013 162 L CA -0.900 53.946 54.840 0.010 0.000 0.819 162 L CB 0.966 43.029 42.059 0.006 0.000 1.227 162 L HN 0.666 nan 8.230 nan 0.000 0.417 163 N N 3.921 122.630 118.700 0.015 0.000 2.314 163 N HA 0.488 5.228 4.740 0.001 0.000 0.294 163 N C -0.739 174.781 175.510 0.017 0.000 1.029 163 N CA -0.581 52.482 53.050 0.021 0.000 0.845 163 N CB 3.007 41.505 38.487 0.019 0.000 1.321 163 N HN 0.467 nan 8.380 nan 0.000 0.481 164 I N 1.682 122.270 120.570 0.031 0.000 2.505 164 I HA -0.034 4.136 4.170 0.001 0.000 0.287 164 I C 1.883 178.010 176.117 0.016 0.000 1.104 164 I CA 0.222 61.536 61.300 0.023 0.000 1.387 164 I CB 0.578 38.616 38.000 0.063 0.000 1.404 164 I HN 0.631 nan 8.210 nan 0.000 0.528 165 T N 1.293 115.848 114.554 0.003 0.000 3.037 165 T HA 0.172 4.523 4.350 0.001 0.000 0.251 165 T C 0.469 175.183 174.700 0.024 0.000 1.079 165 T CA 0.024 62.131 62.100 0.013 0.000 1.067 165 T CB 0.256 69.131 68.868 0.013 0.000 0.948 165 T HN 0.633 nan 8.240 nan 0.000 0.496 166 E N 0.125 120.337 120.200 0.019 0.000 2.347 166 E HA 0.331 4.682 4.350 0.001 0.000 0.285 166 E C -2.001 174.628 176.600 0.048 0.000 0.925 166 E CA -0.671 55.768 56.400 0.066 0.000 0.779 166 E CB 1.523 31.316 29.700 0.154 0.000 1.233 166 E HN 0.120 nan 8.360 nan 0.000 0.414 167 Q N 3.100 122.955 119.800 0.092 0.000 2.345 167 Q HA 0.368 4.709 4.340 0.001 0.000 0.275 167 Q C -1.982 174.095 176.000 0.127 0.000 1.063 167 Q CA -0.488 55.370 55.803 0.092 0.000 0.819 167 Q CB 2.344 31.122 28.738 0.066 0.000 1.356 167 Q HN 0.716 nan 8.270 nan 0.000 0.418 168 Q N 1.624 121.499 119.800 0.125 0.000 2.313 168 Q HA 0.458 4.799 4.340 0.001 0.000 0.260 168 Q C -1.637 174.282 176.000 -0.134 0.000 0.972 168 Q CA -0.143 55.656 55.803 -0.007 0.000 0.886 168 Q CB 1.845 30.576 28.738 -0.011 0.000 1.373 168 Q HN 0.684 nan 8.270 nan 0.000 0.416 169 S N 0.706 116.145 115.700 -0.436 0.000 2.681 169 S HA 1.005 5.475 4.470 0.001 0.000 0.299 169 S C -0.362 173.429 174.600 -1.348 0.000 1.113 169 S CA -0.096 57.680 58.200 -0.706 0.000 1.013 169 S CB 1.760 64.599 63.200 -0.601 0.000 1.076 169 S HN 0.764 nan 8.310 nan 0.000 0.534 170 G N -0.265 107.848 108.800 -1.145 0.000 2.550 170 G HA2 0.580 4.541 3.960 0.001 0.000 0.293 170 G HA3 0.580 4.541 3.960 0.001 0.000 0.293 170 G C -2.413 172.248 174.900 -0.397 0.000 1.402 170 G CA -0.551 43.942 45.100 -1.011 0.000 0.784 170 G HN 0.603 nan 8.290 nan 0.000 0.482 171 L N 0.067 121.185 121.223 -0.176 0.000 2.436 171 L HA 0.922 5.263 4.340 0.001 0.000 0.268 171 L C -0.234 176.495 176.870 -0.235 0.000 0.974 171 L CA -0.461 54.331 54.840 -0.081 0.000 0.826 171 L CB 1.612 43.736 42.059 0.109 0.000 1.291 171 L HN 1.383 nan 8.230 nan 0.000 0.406 172 A N 2.802 125.341 122.820 -0.469 0.000 2.469 172 A HA 0.738 5.059 4.320 0.001 0.000 0.299 172 A C 0.598 177.798 177.584 -0.639 0.000 1.098 172 A CA -0.148 51.523 52.037 -0.609 0.000 0.737 172 A CB 1.400 19.888 19.000 -0.853 0.000 1.312 172 A HN 2.015 nan 8.150 nan 0.000 0.414 173 G N -0.640 107.941 108.800 -0.364 0.000 2.221 173 G HA2 -0.042 3.919 3.960 0.001 0.000 0.265 173 G HA3 -0.042 3.919 3.960 0.001 0.000 0.265 173 G C -0.147 174.646 174.900 -0.179 0.000 1.041 173 G CA 0.532 45.499 45.100 -0.222 0.000 0.807 173 G HN 1.645 nan 8.290 nan 0.000 0.502 174 L N 0.616 121.756 121.223 -0.139 0.000 2.283 174 L HA 0.573 4.913 4.340 0.001 0.000 0.287 174 L C 0.299 177.147 176.870 -0.036 0.000 1.073 174 L CA -0.221 54.582 54.840 -0.061 0.000 0.822 174 L CB 0.797 42.846 42.059 -0.017 0.000 1.186 174 L HN 0.333 nan 8.230 nan 0.000 0.436 175 Q N 6.627 126.412 119.800 -0.026 0.000 2.357 175 Q HA 0.549 4.889 4.340 0.001 0.000 0.266 175 Q C -1.389 174.778 176.000 0.279 0.000 1.021 175 Q CA -0.361 55.490 55.803 0.081 0.000 0.784 175 Q CB 1.904 30.573 28.738 -0.114 0.000 1.243 175 Q HN 0.608 nan 8.270 nan 0.000 0.465 176 L N 3.837 125.300 121.223 0.400 0.000 2.356 176 L HA 0.629 4.969 4.340 0.001 0.000 0.277 176 L C -0.684 176.416 176.870 0.383 0.000 0.996 176 L CA -0.758 54.287 54.840 0.342 0.000 0.822 176 L CB 1.848 44.151 42.059 0.408 0.000 1.256 176 L HN 0.568 nan 8.230 nan 0.000 0.413 177 I N 3.661 124.226 120.570 -0.008 0.000 2.406 177 I HA 0.346 4.517 4.170 0.001 0.000 0.290 177 I C -0.733 175.192 176.117 -0.319 0.000 0.999 177 I CA -0.544 60.610 61.300 -0.242 0.000 1.124 177 I CB 1.611 39.136 38.000 -0.792 0.000 1.289 177 I HN 0.640 nan 8.210 nan 0.000 0.441 178 K N 6.978 127.101 120.400 -0.461 0.000 2.281 178 K HA 0.244 4.565 4.320 0.001 0.000 0.272 178 K C 0.890 177.291 176.600 -0.332 0.000 1.048 178 K CA -0.463 55.469 56.287 -0.592 0.000 0.898 178 K CB 1.599 33.392 32.500 -1.178 0.000 1.128 178 K HN 0.677 nan 8.250 nan 0.000 0.460 179 V N 0.880 120.653 119.914 -0.235 0.000 2.594 179 V HA -0.109 4.012 4.120 0.001 0.000 0.253 179 V C 0.518 176.561 176.094 -0.086 0.000 1.069 179 V CA 1.608 63.826 62.300 -0.137 0.000 1.082 179 V CB -0.862 30.930 31.823 -0.052 0.000 0.680 179 V HN 0.726 nan 8.190 nan 0.000 0.469 180 S N -2.773 112.867 115.700 -0.100 0.000 2.703 180 S HA 0.651 5.122 4.470 0.001 0.000 0.273 180 S C 0.488 175.048 174.600 -0.066 0.000 1.178 180 S CA 0.218 58.389 58.200 -0.047 0.000 0.838 180 S CB 0.868 64.060 63.200 -0.014 0.000 1.178 180 S HN 1.931 nan 8.310 nan 0.000 0.494 181 G N 0.999 109.783 108.800 -0.027 0.000 2.225 181 G HA2 -0.141 3.819 3.960 0.001 0.000 0.264 181 G HA3 -0.141 3.819 3.960 0.001 0.000 0.264 181 G C -0.593 174.321 174.900 0.023 0.000 1.060 181 G CA 0.083 45.171 45.100 -0.020 0.000 0.833 181 G HN 0.891 nan 8.290 nan 0.000 0.498 182 N N -0.251 118.476 118.700 0.046 0.000 2.260 182 N HA 0.657 5.398 4.740 0.001 0.000 0.293 182 N C -0.462 175.106 175.510 0.098 0.000 1.058 182 N CA 0.133 53.239 53.050 0.093 0.000 0.824 182 N CB 2.225 40.778 38.487 0.110 0.000 1.551 182 N HN 0.633 nan 8.380 nan 0.000 0.475 183 S N 0.412 116.183 115.700 0.118 0.000 2.599 183 S HA 0.756 5.226 4.470 0.001 0.000 0.287 183 S C -1.376 173.368 174.600 0.241 0.000 1.105 183 S CA -0.676 57.606 58.200 0.137 0.000 0.899 183 S CB 1.886 65.132 63.200 0.076 0.000 1.100 183 S HN 0.411 nan 8.310 nan 0.000 0.482 184 F N 2.596 122.596 119.950 0.083 0.000 2.902 184 F HA 0.590 5.118 4.527 0.001 0.000 0.368 184 F C -0.901 175.051 175.800 0.255 0.000 1.202 184 F CA -0.627 57.453 58.000 0.132 0.000 1.109 184 F CB 1.302 40.356 39.000 0.090 0.000 1.418 184 F HN 0.794 nan 8.300 nan 0.000 0.527 185 V N 1.980 121.793 119.914 -0.168 0.000 3.102 185 V HA 0.972 5.093 4.120 0.001 0.000 0.312 185 V C 0.366 176.221 176.094 -0.398 0.000 1.135 185 V CA -0.442 61.692 62.300 -0.276 0.000 1.022 185 V CB 1.252 32.976 31.823 -0.165 0.000 1.056 185 V HN 1.422 nan 8.190 nan 0.000 0.436 186 G N 1.335 109.820 108.800 -0.524 0.000 2.143 186 G HA2 -0.210 3.751 3.960 0.001 0.000 0.249 186 G HA3 -0.210 3.751 3.960 0.001 0.000 0.249 186 G C -0.238 174.438 174.900 -0.374 0.000 0.981 186 G CA 0.445 45.310 45.100 -0.393 0.000 0.665 186 G HN 2.022 nan 8.290 nan 0.000 0.528 187 F N -0.217 119.529 119.950 -0.341 0.000 2.399 187 F HA 0.739 5.267 4.527 0.001 0.000 0.313 187 F C 0.947 176.665 175.800 -0.138 0.000 1.202 187 F CA -2.269 55.569 58.000 -0.269 0.000 1.192 187 F CB 0.423 39.202 39.000 -0.369 0.000 1.256 187 F HN 0.057 nan 8.300 nan 0.000 0.558 188 I N 2.653 123.324 120.570 0.169 0.000 2.668 188 I HA 0.037 4.208 4.170 0.001 0.000 0.285 188 I C 0.236 176.428 176.117 0.125 0.000 1.168 188 I CA 0.396 61.751 61.300 0.092 0.000 1.424 188 I CB 0.099 38.157 38.000 0.097 0.000 1.377 188 I HN 0.479 nan 8.210 nan 0.000 0.560 189 R N 6.099 126.610 120.500 0.017 0.000 2.288 189 R HA 0.341 4.682 4.340 0.001 0.000 0.326 189 R C -1.008 175.303 176.300 0.018 0.000 0.959 189 R CA -0.574 55.536 56.100 0.016 0.000 0.834 189 R CB 1.259 31.520 30.300 -0.066 0.000 1.157 189 R HN 0.703 nan 8.270 nan 0.000 0.470 190 D N -0.174 120.251 120.400 0.043 0.000 3.057 190 D HA -0.048 4.593 4.640 0.001 0.000 0.328 190 D C 0.675 176.953 176.300 -0.038 0.000 1.317 190 D CA -0.683 53.322 54.000 0.008 0.000 0.973 190 D CB -0.002 40.820 40.800 0.037 0.000 1.424 190 D HN 0.327 nan 8.370 nan 0.000 0.569 191 E N -0.911 119.200 120.200 -0.148 0.000 2.333 191 E HA -0.200 4.151 4.350 0.001 0.000 0.198 191 E C 0.517 176.887 176.600 -0.384 0.000 1.007 191 E CA 1.100 57.312 56.400 -0.313 0.000 0.845 191 E CB -0.478 28.932 29.700 -0.484 0.000 0.766 191 E HN 0.455 nan 8.360 nan 0.000 0.507 192 Y N 1.157 121.468 120.300 0.018 0.000 2.458 192 Y HA 0.234 4.785 4.550 0.001 0.000 0.256 192 Y C 0.330 176.248 175.900 0.030 0.000 1.159 192 Y CA 0.004 58.114 58.100 0.017 0.000 1.261 192 Y CB 0.793 39.259 38.460 0.009 0.000 1.119 192 Y HN -0.135 nan 8.280 nan 0.000 0.524 193 T N 0.359 114.999 114.554 0.142 0.000 2.733 193 T HA 0.232 4.583 4.350 0.001 0.000 0.294 193 T C 1.084 175.852 174.700 0.113 0.000 0.956 193 T CA -0.023 62.166 62.100 0.148 0.000 0.987 193 T CB 1.085 70.058 68.868 0.174 0.000 0.920 193 T HN 0.360 nan 8.240 nan 0.000 0.470 194 T N 0.491 115.114 114.554 0.114 0.000 2.975 194 T HA 0.218 4.568 4.350 0.001 0.000 0.257 194 T C 0.556 175.328 174.700 0.121 0.000 1.003 194 T CA -0.455 61.702 62.100 0.095 0.000 0.932 194 T CB -0.066 68.843 68.868 0.069 0.000 1.087 194 T HN 0.319 nan 8.240 nan 0.000 0.512 195 L N 4.552 125.870 121.223 0.158 0.000 2.433 195 L HA 0.405 4.746 4.340 0.001 0.000 0.275 195 L C -2.581 174.479 176.870 0.316 0.000 1.128 195 L CA -1.948 53.002 54.840 0.183 0.000 0.875 195 L CB 0.074 42.177 42.059 0.073 0.000 1.171 195 L HN -0.081 nan 8.230 nan 0.000 0.463 196 P HA 0.082 nan 4.420 nan 0.000 0.269 196 P C -0.861 176.632 177.300 0.321 0.000 1.209 196 P CA -0.200 63.026 63.100 0.210 0.000 0.776 196 P CB 0.394 32.175 31.700 0.135 0.000 0.876 197 E N 1.173 121.479 120.200 0.177 0.000 2.392 197 E HA 0.101 4.452 4.350 0.001 0.000 0.264 197 E C -0.321 176.366 176.600 0.145 0.000 1.024 197 E CA 0.349 56.825 56.400 0.128 0.000 0.903 197 E CB 0.314 29.945 29.700 -0.115 0.000 0.963 197 E HN 0.366 nan 8.360 nan 0.000 0.432 198 D N 0.933 121.444 120.400 0.185 0.000 2.542 198 D HA 0.149 4.790 4.640 0.001 0.000 0.252 198 D C -0.386 175.989 176.300 0.126 0.000 1.222 198 D CA -0.360 53.734 54.000 0.157 0.000 0.895 198 D CB 1.617 42.533 40.800 0.194 0.000 1.207 198 D HN 0.162 nan 8.370 nan 0.000 0.558 199 S N 2.520 118.269 115.700 0.083 0.000 2.558 199 S HA 0.033 4.504 4.470 0.001 0.000 0.217 199 S C 0.707 175.348 174.600 0.068 0.000 0.975 199 S CA -0.081 58.155 58.200 0.060 0.000 0.912 199 S CB 0.092 63.311 63.200 0.032 0.000 0.776 199 S HN 0.422 nan 8.310 nan 0.000 0.526 200 N N 1.823 120.574 118.700 0.086 0.000 2.732 200 N HA 0.107 4.848 4.740 0.001 0.000 0.235 200 N C -0.895 174.678 175.510 0.106 0.000 1.466 200 N CA -0.251 52.848 53.050 0.083 0.000 0.751 200 N CB 0.610 39.140 38.487 0.072 0.000 1.317 200 N HN 0.374 nan 8.380 nan 0.000 0.525 201 R N 0.176 120.734 120.500 0.096 0.000 2.598 201 R HA 0.717 5.058 4.340 0.001 0.000 0.279 201 R C -2.528 173.770 176.300 -0.002 0.000 0.984 201 R CA -1.582 54.566 56.100 0.081 0.000 0.999 201 R CB 1.098 31.453 30.300 0.091 0.000 1.114 201 R HN 0.016 nan 8.270 nan 0.000 0.493 202 P HA 0.048 nan 4.420 nan 0.000 0.247 202 P C -0.677 176.496 177.300 -0.211 0.000 1.756 202 P CA -0.455 62.501 63.100 -0.240 0.000 1.117 202 P CB 0.231 31.622 31.700 -0.516 0.000 1.869 203 L N 4.524 125.713 121.223 -0.058 0.000 2.562 203 L HA 0.203 4.544 4.340 0.001 0.000 0.271 203 L C -0.650 176.297 176.870 0.130 0.000 1.167 203 L CA 0.305 55.187 54.840 0.069 0.000 0.917 203 L CB -0.834 41.374 42.059 0.248 0.000 1.187 203 L HN 0.110 nan 8.230 nan 0.000 0.482 204 F N 7.307 127.155 119.950 -0.171 0.000 2.382 204 F HA 0.537 5.065 4.527 0.002 0.000 0.361 204 F C -0.651 175.134 175.800 -0.024 0.000 1.109 204 F CA -1.331 56.565 58.000 -0.173 0.000 1.031 204 F CB 1.224 39.932 39.000 -0.486 0.000 1.234 204 F HN 0.296 nan 8.300 nan 0.000 0.445 205 V N 4.373 124.494 119.914 0.346 0.000 2.604 205 V HA 0.585 4.705 4.120 0.001 0.000 0.305 205 V C -1.558 174.692 176.094 0.261 0.000 1.043 205 V CA -0.798 61.567 62.300 0.109 0.000 0.888 205 V CB 1.627 33.443 31.823 -0.012 0.000 0.995 205 V HN 0.462 nan 8.190 nan 0.000 0.429 206 Y N 4.158 124.406 120.300 -0.088 0.000 2.308 206 Y HA 0.769 5.320 4.550 0.001 0.000 0.329 206 Y C 0.075 175.948 175.900 -0.046 0.000 1.111 206 Y CA -1.849 56.201 58.100 -0.084 0.000 1.179 206 Y CB 1.510 39.887 38.460 -0.137 0.000 1.201 206 Y HN 0.608 nan 8.280 nan 0.000 0.483 207 L N 3.457 124.747 121.223 0.112 0.000 2.406 207 L HA 0.423 4.763 4.340 0.001 0.000 0.272 207 L C -0.602 176.266 176.870 -0.004 0.000 0.980 207 L CA -0.526 54.353 54.840 0.065 0.000 0.831 207 L CB 2.018 44.123 42.059 0.077 0.000 1.253 207 L HN 0.596 nan 8.230 nan 0.000 0.406 208 N N 3.784 122.469 118.700 -0.025 0.000 2.476 208 N HA 0.606 5.346 4.740 0.001 0.000 0.257 208 N C -1.237 174.183 175.510 -0.150 0.000 0.970 208 N CA -0.450 52.539 53.050 -0.101 0.000 0.938 208 N CB 1.078 39.502 38.487 -0.105 0.000 1.144 208 N HN 0.457 nan 8.380 nan 0.000 0.500 209 I N 2.578 123.053 120.570 -0.157 0.000 2.378 209 I HA 0.373 4.543 4.170 0.001 0.000 0.291 209 I C -0.373 175.648 176.117 -0.159 0.000 0.992 209 I CA -0.687 60.458 61.300 -0.259 0.000 1.154 209 I CB 1.719 39.613 38.000 -0.175 0.000 1.315 209 I HN 0.295 nan 8.210 nan 0.000 0.448 210 K N 5.816 126.098 120.400 -0.197 0.000 2.378 210 K HA 0.590 4.910 4.320 0.001 0.000 0.252 210 K C -1.716 174.853 176.600 -0.052 0.000 0.931 210 K CA -0.656 55.490 56.287 -0.235 0.000 0.794 210 K CB 2.218 34.640 32.500 -0.131 0.000 1.181 210 K HN 0.591 nan 8.250 nan 0.000 0.425 211 W N 1.230 122.436 121.300 -0.157 0.000 2.915 211 W HA 0.556 5.217 4.660 0.002 0.000 0.337 211 W C -1.008 175.422 176.519 -0.149 0.000 1.102 211 W CA -0.995 56.236 57.345 -0.190 0.000 1.224 211 W CB 0.772 30.057 29.460 -0.293 0.000 1.416 211 W HN 0.108 nan 8.180 nan 0.000 0.503 212 K N 2.204 122.631 120.400 0.044 0.000 2.164 212 K HA 0.381 4.702 4.320 0.001 0.000 0.258 212 K C -1.313 175.305 176.600 0.031 0.000 0.951 212 K CA -1.096 55.218 56.287 0.045 0.000 0.844 212 K CB 1.802 34.324 32.500 0.037 0.000 1.099 212 K HN 0.467 nan 8.250 nan 0.000 0.435 213 Y N 1.828 122.164 120.300 0.059 0.000 2.299 213 Y HA 0.066 4.617 4.550 0.001 0.000 0.326 213 Y C 1.540 177.449 175.900 0.015 0.000 1.164 213 Y CA -0.050 58.073 58.100 0.039 0.000 1.234 213 Y CB 1.003 39.466 38.460 0.005 0.000 1.219 213 Y HN 0.508 nan 8.280 nan 0.000 0.497 214 K N 1.470 121.963 120.400 0.155 0.000 2.032 214 K HA -0.166 4.155 4.320 0.001 0.000 0.209 214 K C -0.442 176.210 176.600 0.088 0.000 1.048 214 K CA 1.503 57.848 56.287 0.097 0.000 0.927 214 K CB -0.203 32.342 32.500 0.074 0.000 0.712 214 K HN 0.700 nan 8.250 nan 0.000 0.441 215 N N 0.093 118.853 118.700 0.100 0.000 2.443 215 N HA 0.116 4.857 4.740 0.001 0.000 0.269 215 N C -0.173 175.299 175.510 -0.064 0.000 0.985 215 N CA -0.339 52.725 53.050 0.023 0.000 0.921 215 N CB 1.905 40.398 38.487 0.010 0.000 1.195 215 N HN -0.148 nan 8.380 nan 0.000 0.492 216 T N 0.883 115.367 114.554 -0.116 0.000 2.778 216 T HA -0.202 4.149 4.350 0.001 0.000 0.269 216 T C 1.285 175.572 174.700 -0.689 0.000 1.050 216 T CA 1.438 63.364 62.100 -0.290 0.000 1.137 216 T CB -0.146 68.621 68.868 -0.170 0.000 0.860 216 T HN 0.569 nan 8.240 nan 0.000 0.468 217 E N 0.855 120.746 120.200 -0.515 0.000 2.160 217 E HA -0.151 4.200 4.350 0.001 0.000 0.195 217 E C 1.841 178.095 176.600 -0.577 0.000 0.991 217 E CA 1.087 57.137 56.400 -0.583 0.000 0.810 217 E CB -0.126 29.473 29.700 -0.169 0.000 0.742 217 E HN 0.438 nan 8.360 nan 0.000 0.466 218 D N -0.032 120.096 120.400 -0.454 0.000 2.219 218 D HA -0.117 4.524 4.640 0.001 0.000 0.205 218 D C 2.044 177.997 176.300 -0.578 0.000 0.970 218 D CA 1.252 55.045 54.000 -0.345 0.000 0.851 218 D CB -0.252 40.471 40.800 -0.128 0.000 0.943 218 D HN 0.157 nan 8.370 nan 0.000 0.488 219 S N -0.337 114.715 115.700 -1.080 0.000 2.481 219 S HA -0.094 4.376 4.470 0.001 0.000 0.231 219 S C 1.584 176.193 174.600 0.015 0.000 0.996 219 S CA 0.249 57.983 58.200 -0.777 0.000 0.942 219 S CB -0.456 62.303 63.200 -0.734 0.000 0.768 219 S HN 0.046 nan 8.310 nan 0.000 0.520 220 F N 2.064 121.993 119.950 -0.034 0.000 2.615 220 F HA 0.377 4.905 4.527 0.001 0.000 0.297 220 F C 2.292 178.054 175.800 -0.063 0.000 1.124 220 F CA -0.566 57.435 58.000 0.003 0.000 1.451 220 F CB -1.187 37.819 39.000 0.010 0.000 1.103 220 F HN 0.406 nan 8.300 nan 0.000 0.569 221 G N -0.287 108.541 108.800 0.047 0.000 2.184 221 G HA2 -0.369 3.592 3.960 0.001 0.000 0.264 221 G HA3 -0.369 3.592 3.960 0.001 0.000 0.264 221 G C 1.253 176.148 174.900 -0.009 0.000 0.975 221 G CA 0.796 45.816 45.100 -0.133 0.000 0.642 221 G HN 0.299 nan 8.290 nan 0.000 0.536 222 T N 0.011 114.607 114.554 0.071 0.000 2.635 222 T HA -0.158 4.193 4.350 0.001 0.000 0.267 222 T C 1.207 175.931 174.700 0.040 0.000 1.040 222 T CA 1.702 63.836 62.100 0.057 0.000 1.156 222 T CB -0.130 68.799 68.868 0.102 0.000 0.863 222 T HN 0.524 nan 8.240 nan 0.000 0.430 223 N N 1.851 120.584 118.700 0.055 0.000 2.589 223 N HA 0.230 4.970 4.740 0.001 0.000 0.232 223 N C -2.278 173.286 175.510 0.091 0.000 1.015 223 N CA -2.467 50.619 53.050 0.060 0.000 0.931 223 N CB 1.570 40.092 38.487 0.058 0.000 1.150 223 N HN -0.024 nan 8.380 nan 0.000 0.512 224 P HA -0.123 nan 4.420 nan 0.000 0.222 224 P C 0.844 178.256 177.300 0.186 0.000 1.147 224 P CA 0.884 64.067 63.100 0.138 0.000 0.790 224 P CB 0.185 31.941 31.700 0.093 0.000 0.780 225 E N -0.281 120.003 120.200 0.139 0.000 2.265 225 E HA -0.170 4.181 4.350 0.001 0.000 0.196 225 E C 0.979 177.682 176.600 0.172 0.000 0.996 225 E CA 0.978 57.463 56.400 0.141 0.000 0.832 225 E CB -0.707 29.054 29.700 0.100 0.000 0.756 225 E HN 0.212 nan 8.360 nan 0.000 0.491 226 N N -0.337 118.472 118.700 0.181 0.000 2.236 226 N HA -0.003 4.738 4.740 0.001 0.000 0.196 226 N C -0.811 174.855 175.510 0.260 0.000 1.114 226 N CA 0.012 53.179 53.050 0.194 0.000 0.859 226 N CB 0.216 38.790 38.487 0.145 0.000 0.982 226 N HN 0.206 nan 8.380 nan 0.000 0.493 227 Y N 1.499 121.879 120.300 0.133 0.000 2.316 227 Y HA 0.280 4.831 4.550 0.001 0.000 0.331 227 Y C -0.217 175.713 175.900 0.051 0.000 1.083 227 Y CA -0.615 57.579 58.100 0.156 0.000 1.206 227 Y CB 0.862 39.414 38.460 0.153 0.000 1.195 227 Y HN -0.310 nan 8.280 nan 0.000 0.497 228 V N 7.122 126.654 119.914 -0.638 0.000 2.333 228 V HA 0.564 4.685 4.120 0.001 0.000 0.274 228 V C 0.114 175.614 176.094 -0.990 0.000 1.028 228 V CA -0.684 61.012 62.300 -1.006 0.000 0.851 228 V CB 0.350 31.406 31.823 -1.279 0.000 1.000 228 V HN 0.953 nan 8.190 nan 0.000 0.456 229 A N 4.043 126.441 122.820 -0.702 0.000 2.331 229 A HA 0.720 5.040 4.320 0.001 0.000 0.283 229 A C 1.423 178.735 177.584 -0.454 0.000 1.142 229 A CA 0.208 51.953 52.037 -0.487 0.000 0.812 229 A CB 1.049 19.673 19.000 -0.627 0.000 1.074 229 A HN 1.165 nan 8.150 nan 0.000 0.497 230 A N 1.807 124.527 122.820 -0.165 0.000 1.978 230 A HA -0.124 4.196 4.320 0.001 0.000 0.220 230 A C 1.647 179.122 177.584 -0.183 0.000 1.170 230 A CA 2.101 54.121 52.037 -0.028 0.000 0.636 230 A CB -0.488 18.617 19.000 0.175 0.000 0.810 230 A HN 0.890 nan 8.150 nan 0.000 0.448 231 E N -0.108 119.887 120.200 -0.341 0.000 2.153 231 E HA -0.187 4.163 4.350 0.001 0.000 0.194 231 E C 2.197 178.659 176.600 -0.230 0.000 0.988 231 E CA 1.458 57.674 56.400 -0.307 0.000 0.811 231 E CB -0.185 29.236 29.700 -0.464 0.000 0.746 231 E HN 0.763 nan 8.360 nan 0.000 0.466 232 Q N -0.266 119.350 119.800 -0.306 0.000 2.123 232 Q HA -0.065 4.276 4.340 0.001 0.000 0.199 232 Q C 1.919 177.865 176.000 -0.090 0.000 0.966 232 Q CA 0.648 56.389 55.803 -0.102 0.000 0.845 232 Q CB 0.094 28.833 28.738 0.003 0.000 0.907 232 Q HN 0.283 nan 8.270 nan 0.000 0.439 233 I N 0.798 121.233 120.570 -0.226 0.000 2.315 233 I HA -0.223 3.948 4.170 0.001 0.000 0.248 233 I C 2.401 178.464 176.117 -0.091 0.000 1.117 233 I CA 1.227 62.386 61.300 -0.235 0.000 1.404 233 I CB -0.884 36.806 38.000 -0.518 0.000 1.071 233 I HN 0.248 nan 8.210 nan 0.000 0.419 234 R N 1.065 121.523 120.500 -0.069 0.000 2.083 234 R HA -0.198 4.143 4.340 0.001 0.000 0.237 234 R C 1.693 178.001 176.300 0.013 0.000 1.137 234 R CA 1.916 58.009 56.100 -0.013 0.000 0.951 234 R CB -0.055 30.237 30.300 -0.012 0.000 0.851 234 R HN 0.289 nan 8.270 nan 0.000 0.434 235 D N 0.245 120.647 120.400 0.004 0.000 2.224 235 D HA -0.083 4.557 4.640 0.001 0.000 0.205 235 D C 1.936 178.250 176.300 0.024 0.000 0.965 235 D CA 0.867 54.880 54.000 0.023 0.000 0.852 235 D CB -0.022 40.795 40.800 0.029 0.000 0.947 235 D HN 0.349 nan 8.370 nan 0.000 0.494 236 I N 1.122 121.700 120.570 0.012 0.000 2.252 236 I HA -0.214 3.957 4.170 0.001 0.000 0.245 236 I C 2.450 178.592 176.117 0.041 0.000 1.102 236 I CA 0.779 62.085 61.300 0.010 0.000 1.385 236 I CB -0.093 37.902 38.000 -0.008 0.000 1.064 236 I HN -0.084 nan 8.210 nan 0.000 0.414 237 A N 0.877 123.731 122.820 0.056 0.000 1.902 237 A HA -0.229 4.092 4.320 0.001 0.000 0.217 237 A C 2.445 180.112 177.584 0.137 0.000 1.181 237 A CA 2.462 54.552 52.037 0.088 0.000 0.623 237 A CB -1.211 17.844 19.000 0.093 0.000 0.818 237 A HN 0.514 nan 8.150 nan 0.000 0.443 238 T N -3.226 111.408 114.554 0.133 0.000 2.821 238 T HA -0.109 4.242 4.350 0.001 0.000 0.267 238 T C 2.070 176.871 174.700 0.169 0.000 1.046 238 T CA 1.832 64.037 62.100 0.175 0.000 1.139 238 T CB -0.524 68.410 68.868 0.110 0.000 0.871 238 T HN 0.325 nan 8.240 nan 0.000 0.454 239 S N 0.295 116.058 115.700 0.104 0.000 2.371 239 S HA -0.022 4.449 4.470 0.001 0.000 0.224 239 S C 2.064 176.745 174.600 0.135 0.000 1.029 239 S CA 0.956 59.201 58.200 0.075 0.000 0.978 239 S CB -0.597 62.614 63.200 0.019 0.000 0.833 239 S HN 0.409 nan 8.310 nan 0.000 0.466 240 V N 1.791 121.777 119.914 0.120 0.000 2.358 240 V HA -0.065 4.056 4.120 0.001 0.000 0.246 240 V C 2.139 178.353 176.094 0.200 0.000 1.047 240 V CA 1.616 63.982 62.300 0.110 0.000 1.035 240 V CB -0.866 30.980 31.823 0.038 0.000 0.658 240 V HN 0.539 nan 8.190 nan 0.000 0.452 241 F N 1.246 121.221 119.950 0.041 0.000 2.095 241 F HA -0.211 4.317 4.527 0.001 0.000 0.298 241 F C 2.477 178.312 175.800 0.058 0.000 1.104 241 F CA 2.155 60.177 58.000 0.038 0.000 1.232 241 F CB -1.043 37.982 39.000 0.041 0.000 0.987 241 F HN 0.384 nan 8.300 nan 0.000 0.475 242 H N -0.127 119.017 119.070 0.124 0.000 2.319 242 H HA -0.141 4.416 4.556 0.001 0.000 0.299 242 H C 2.005 177.349 175.328 0.027 0.000 1.092 242 H CA 2.454 58.499 56.048 -0.005 0.000 1.302 242 H CB -0.187 29.574 29.762 -0.003 0.000 1.373 242 H HN 0.380 nan 8.280 nan 0.000 0.497 243 E N -0.241 120.095 120.200 0.227 0.000 2.347 243 E HA -0.005 4.346 4.350 0.001 0.000 0.196 243 E C 0.082 176.732 176.600 0.085 0.000 1.008 243 E CA 0.712 57.207 56.400 0.159 0.000 0.852 243 E CB 0.312 30.101 29.700 0.148 0.000 0.783 243 E HN 0.316 nan 8.360 nan 0.000 0.505 244 T N 1.574 116.189 114.554 0.101 0.000 2.875 244 T HA 0.152 4.503 4.350 0.001 0.000 0.284 244 T C -0.052 174.717 174.700 0.116 0.000 0.995 244 T CA -0.570 61.598 62.100 0.113 0.000 1.060 244 T CB 1.335 70.275 68.868 0.121 0.000 0.967 244 T HN -0.102 nan 8.240 nan 0.000 0.476 245 E N 3.366 123.641 120.200 0.124 0.000 1.932 245 E HA 0.119 4.470 4.350 0.001 0.000 0.259 245 E C 0.586 177.290 176.600 0.173 0.000 1.099 245 E CA -0.242 56.222 56.400 0.107 0.000 0.970 245 E CB -0.125 29.615 29.700 0.067 0.000 1.143 245 E HN 0.780 nan 8.360 nan 0.000 0.441 246 T N -0.749 113.935 114.554 0.218 0.000 2.933 246 T HA 0.040 4.390 4.350 0.001 0.000 0.306 246 T C 1.162 175.970 174.700 0.179 0.000 1.045 246 T CA -0.034 62.245 62.100 0.300 0.000 1.143 246 T CB 0.523 69.552 68.868 0.269 0.000 1.003 246 T HN 0.372 nan 8.240 nan 0.000 0.540 247 L N 2.253 123.537 121.223 0.101 0.000 2.590 247 L HA 0.290 4.630 4.340 0.001 0.000 0.227 247 L C 1.099 178.047 176.870 0.130 0.000 1.099 247 L CA -0.033 54.765 54.840 -0.069 0.000 0.872 247 L CB -0.143 41.643 42.059 -0.455 0.000 1.088 247 L HN 1.064 nan 8.230 nan 0.000 0.479 248 S N -2.596 113.212 115.700 0.180 0.000 2.688 248 S HA 0.236 4.707 4.470 0.001 0.000 0.266 248 S C 0.284 174.896 174.600 0.020 0.000 1.061 248 S CA -0.797 57.492 58.200 0.148 0.000 0.844 248 S CB 0.274 63.606 63.200 0.220 0.000 1.103 248 S HN -0.040 nan 8.310 nan 0.000 0.471 249 I N 1.355 121.856 120.570 -0.116 0.000 2.315 249 I HA -0.174 3.997 4.170 0.001 0.000 0.248 249 I C 2.760 178.767 176.117 -0.183 0.000 1.117 249 I CA 1.424 62.619 61.300 -0.175 0.000 1.404 249 I CB -0.515 37.360 38.000 -0.208 0.000 1.071 249 I HN 0.668 nan 8.210 nan 0.000 0.419 250 Q N -0.096 119.607 119.800 -0.161 0.000 2.045 250 Q HA -0.296 4.045 4.340 0.001 0.000 0.206 250 Q C 2.228 178.103 176.000 -0.208 0.000 0.991 250 Q CA 2.037 57.707 55.803 -0.222 0.000 0.851 250 Q CB -0.532 28.095 28.738 -0.185 0.000 0.911 250 Q HN 0.545 nan 8.270 nan 0.000 0.418 251 H N -0.195 118.770 119.070 -0.175 0.000 2.319 251 H HA -0.187 4.369 4.556 0.001 0.000 0.297 251 H C 2.026 177.297 175.328 -0.094 0.000 1.097 251 H CA 1.690 57.674 56.048 -0.108 0.000 1.285 251 H CB -0.054 29.680 29.762 -0.046 0.000 1.368 251 H HN 0.273 nan 8.280 nan 0.000 0.495 252 L N 2.036 123.138 121.223 -0.201 0.000 1.994 252 L HA -0.171 4.170 4.340 0.001 0.000 0.208 252 L C 2.673 179.324 176.870 -0.366 0.000 1.071 252 L CA 1.937 56.600 54.840 -0.296 0.000 0.745 252 L CB -0.910 40.956 42.059 -0.321 0.000 0.892 252 L HN 0.527 nan 8.230 nan 0.000 0.431 253 I N -3.775 116.535 120.570 -0.434 0.000 2.546 253 I HA -0.201 3.969 4.170 0.001 0.000 0.255 253 I C 2.511 178.240 176.117 -0.647 0.000 1.163 253 I CA 1.217 62.063 61.300 -0.756 0.000 1.457 253 I CB -1.008 36.456 38.000 -0.893 0.000 1.092 253 I HN 0.270 nan 8.210 nan 0.000 0.434 254 Y N 2.381 122.419 120.300 -0.437 0.000 2.097 254 Y HA -0.205 4.346 4.550 0.001 0.000 0.282 254 Y C 2.286 178.091 175.900 -0.158 0.000 1.152 254 Y CA 1.975 59.958 58.100 -0.194 0.000 1.136 254 Y CB -0.369 37.977 38.460 -0.191 0.000 0.975 254 Y HN 0.100 nan 8.280 nan 0.000 0.498 255 L N -0.679 120.414 121.223 -0.216 0.000 2.156 255 L HA -0.193 4.148 4.340 0.001 0.000 0.208 255 L C 2.364 179.121 176.870 -0.188 0.000 1.095 255 L CA 0.958 55.661 54.840 -0.228 0.000 0.770 255 L CB -0.415 41.515 42.059 -0.214 0.000 0.914 255 L HN 0.277 nan 8.230 nan 0.000 0.439 256 I N -0.370 120.084 120.570 -0.194 0.000 2.202 256 I HA -0.200 3.971 4.170 0.001 0.000 0.242 256 I C 2.620 178.771 176.117 0.057 0.000 1.091 256 I CA 1.496 62.758 61.300 -0.065 0.000 1.368 256 I CB -0.856 37.118 38.000 -0.043 0.000 1.058 256 I HN 0.263 nan 8.210 nan 0.000 0.410 257 G N 0.642 109.499 108.800 0.094 0.000 2.422 257 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 257 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 257 G C 1.803 176.702 174.900 -0.001 0.000 1.146 257 G CA 0.306 45.557 45.100 0.252 0.000 0.769 257 G HN 0.153 nan 8.290 nan 0.000 0.547 258 R N 0.206 120.596 120.500 -0.182 0.000 2.083 258 R HA -0.062 4.279 4.340 0.001 0.000 0.237 258 R C 2.581 178.810 176.300 -0.118 0.000 1.137 258 R CA 1.506 57.476 56.100 -0.216 0.000 0.951 258 R CB -0.530 29.572 30.300 -0.330 0.000 0.851 258 R HN 0.305 nan 8.270 nan 0.000 0.434 259 R N 0.975 121.415 120.500 -0.099 0.000 2.075 259 R HA 0.016 4.357 4.340 0.001 0.000 0.232 259 R C 2.281 178.527 176.300 -0.090 0.000 1.126 259 R CA 1.144 57.192 56.100 -0.086 0.000 0.963 259 R CB -0.581 29.679 30.300 -0.067 0.000 0.858 259 R HN 0.204 nan 8.270 nan 0.000 0.435 260 I N 0.160 120.705 120.570 -0.041 0.000 2.163 260 I HA -0.299 3.872 4.170 0.001 0.000 0.243 260 I C 1.893 178.001 176.117 -0.015 0.000 1.085 260 I CA 1.341 62.631 61.300 -0.017 0.000 1.347 260 I CB -0.212 37.790 38.000 0.004 0.000 1.044 260 I HN 0.179 nan 8.210 nan 0.000 0.408 261 L N -0.040 121.168 121.223 -0.024 0.000 2.291 261 L HA -0.146 4.195 4.340 0.001 0.000 0.214 261 L C 2.303 179.145 176.870 -0.046 0.000 1.120 261 L CA 1.027 55.857 54.840 -0.017 0.000 0.799 261 L CB -0.442 41.607 42.059 -0.016 0.000 0.925 261 L HN 0.251 nan 8.230 nan 0.000 0.446 262 E N -0.279 119.870 120.200 -0.086 0.000 2.107 262 E HA -0.109 4.242 4.350 0.001 0.000 0.191 262 E C 2.277 178.772 176.600 -0.175 0.000 0.982 262 E CA 0.579 56.916 56.400 -0.104 0.000 0.809 262 E CB 0.173 29.813 29.700 -0.100 0.000 0.756 262 E HN 0.310 nan 8.360 nan 0.000 0.459 263 R N -0.140 120.176 120.500 -0.305 0.000 2.153 263 R HA 0.017 4.358 4.340 0.001 0.000 0.218 263 R C 0.086 175.925 176.300 -0.769 0.000 1.072 263 R CA 0.644 56.380 56.100 -0.607 0.000 0.990 263 R CB 0.189 29.953 30.300 -0.893 0.000 0.889 263 R HN 0.098 nan 8.270 nan 0.000 0.452 264 F N 1.002 120.887 119.950 -0.108 0.000 2.564 264 F HA 0.343 4.871 4.527 0.001 0.000 0.361 264 F C -1.702 174.042 175.800 -0.093 0.000 1.161 264 F CA -3.043 54.885 58.000 -0.120 0.000 1.198 264 F CB 1.552 40.424 39.000 -0.215 0.000 1.424 264 F HN -0.176 nan 8.300 nan 0.000 0.517 265 P HA -0.175 nan 4.420 nan 0.000 0.226 265 P C 1.406 178.744 177.300 0.062 0.000 1.153 265 P CA 0.978 64.107 63.100 0.047 0.000 0.777 265 P CB 0.148 31.866 31.700 0.029 0.000 0.794 266 Q N -0.332 119.524 119.800 0.094 0.000 2.488 266 Q HA -0.032 4.308 4.340 0.001 0.000 0.211 266 Q C 0.335 176.367 176.000 0.053 0.000 0.967 266 Q CA 0.633 56.496 55.803 0.099 0.000 0.926 266 Q CB -0.660 28.173 28.738 0.159 0.000 0.992 266 Q HN 0.315 nan 8.270 nan 0.000 0.506 267 L N 1.448 122.666 121.223 -0.009 0.000 2.307 267 L HA 0.232 4.573 4.340 0.001 0.000 0.282 267 L C 1.464 178.329 176.870 -0.009 0.000 1.051 267 L CA -0.331 54.465 54.840 -0.074 0.000 0.804 267 L CB 1.456 43.436 42.059 -0.131 0.000 1.197 267 L HN 0.082 nan 8.230 nan 0.000 0.431 268 Q N 1.943 121.746 119.800 0.005 0.000 2.123 268 Q HA -0.008 4.333 4.340 0.001 0.000 0.196 268 Q C -0.209 175.799 176.000 0.013 0.000 0.958 268 Q CA 0.854 56.667 55.803 0.018 0.000 0.841 268 Q CB 0.659 29.414 28.738 0.028 0.000 0.915 268 Q HN 0.796 nan 8.270 nan 0.000 0.455 269 E N -1.911 118.298 120.200 0.015 0.000 2.423 269 E HA 0.519 4.870 4.350 0.001 0.000 0.280 269 E C -1.510 175.118 176.600 0.045 0.000 1.030 269 E CA -0.950 55.464 56.400 0.023 0.000 0.812 269 E CB 1.911 31.618 29.700 0.012 0.000 1.313 269 E HN -0.088 nan 8.360 nan 0.000 0.456 270 V N 1.796 121.745 119.914 0.058 0.000 2.525 270 V HA 0.348 4.468 4.120 0.001 0.000 0.299 270 V C -1.525 174.600 176.094 0.051 0.000 1.034 270 V CA -0.818 61.505 62.300 0.039 0.000 0.863 270 V CB 1.195 33.033 31.823 0.025 0.000 0.999 270 V HN 0.715 nan 8.190 nan 0.000 0.423 271 Y N 5.379 125.576 120.300 -0.172 0.000 2.387 271 Y HA 0.790 5.340 4.550 0.001 0.000 0.336 271 Y C -1.300 174.438 175.900 -0.271 0.000 1.067 271 Y CA -1.673 56.358 58.100 -0.116 0.000 1.114 271 Y CB 1.549 39.949 38.460 -0.100 0.000 1.208 271 Y HN 0.499 nan 8.280 nan 0.000 0.458 272 F N 3.468 123.064 119.950 -0.589 0.000 2.520 272 F HA 0.473 5.000 4.527 0.001 0.000 0.322 272 F C -0.487 174.907 175.800 -0.678 0.000 1.103 272 F CA -0.807 56.915 58.000 -0.462 0.000 0.926 272 F CB 1.959 40.886 39.000 -0.122 0.000 1.154 272 F HN 0.417 nan 8.300 nan 0.000 0.453 273 E N 1.738 121.777 120.200 -0.268 0.000 2.235 273 E HA 0.390 4.740 4.350 0.001 0.000 0.252 273 E C -1.070 175.535 176.600 0.009 0.000 0.886 273 E CA -0.593 55.733 56.400 -0.123 0.000 0.767 273 E CB 1.657 31.286 29.700 -0.119 0.000 1.205 273 E HN 0.585 nan 8.360 nan 0.000 0.421 274 S N 2.872 118.611 115.700 0.066 0.000 2.664 274 S HA 0.581 5.051 4.470 0.001 0.000 0.304 274 S C -0.282 174.366 174.600 0.079 0.000 1.099 274 S CA -0.844 57.392 58.200 0.059 0.000 1.003 274 S CB 1.901 65.107 63.200 0.010 0.000 1.092 274 S HN 0.416 nan 8.310 nan 0.000 0.525 275 Q N 0.584 120.396 119.800 0.020 0.000 2.345 275 Q HA 0.429 4.770 4.340 0.001 0.000 0.275 275 Q C -1.649 174.230 176.000 -0.201 0.000 1.063 275 Q CA -0.806 54.963 55.803 -0.057 0.000 0.819 275 Q CB 2.009 30.643 28.738 -0.174 0.000 1.356 275 Q HN 0.707 nan 8.270 nan 0.000 0.418 276 N N 1.409 119.936 118.700 -0.289 0.000 2.437 276 N HA 0.170 4.911 4.740 0.001 0.000 0.259 276 N C -0.923 174.252 175.510 -0.558 0.000 0.983 276 N CA 0.052 52.901 53.050 -0.335 0.000 0.937 276 N CB 0.523 38.842 38.487 -0.280 0.000 1.122 276 N HN 0.605 nan 8.380 nan 0.000 0.499 277 H N 1.896 120.705 119.070 -0.435 0.000 2.492 277 H HA 0.156 4.713 4.556 0.001 0.000 0.264 277 H C -0.181 175.013 175.328 -0.222 0.000 1.150 277 H CA -0.272 55.519 56.048 -0.428 0.000 0.962 277 H CB 0.437 29.680 29.762 -0.864 0.000 1.766 277 H HN 0.369 nan 8.280 nan 0.000 0.589 278 T N 2.055 116.551 114.554 -0.096 0.000 2.928 278 T HA -0.074 4.277 4.350 0.001 0.000 0.305 278 T C 0.554 175.293 174.700 0.066 0.000 1.035 278 T CA -0.034 62.017 62.100 -0.081 0.000 1.145 278 T CB 0.635 69.458 68.868 -0.074 0.000 0.963 278 T HN 0.225 nan 8.240 nan 0.000 0.545 279 W N 2.058 123.435 121.300 0.130 0.000 2.137 279 W HA 0.178 4.839 4.660 0.001 0.000 0.344 279 W C 0.487 177.104 176.519 0.164 0.000 1.286 279 W CA -0.784 56.642 57.345 0.136 0.000 1.240 279 W CB -0.111 29.417 29.460 0.114 0.000 1.141 279 W HN 0.518 nan 8.180 nan 0.000 0.579 280 D N 1.271 121.930 120.400 0.432 0.000 2.304 280 D HA 0.072 4.713 4.640 0.001 0.000 0.250 280 D C -0.018 176.511 176.300 0.382 0.000 1.107 280 D CA -0.141 54.050 54.000 0.318 0.000 0.885 280 D CB 1.175 42.098 40.800 0.205 0.000 1.192 280 D HN 0.027 nan 8.370 nan 0.000 0.436 281 K N 2.483 123.072 120.400 0.315 0.000 2.297 281 K HA 0.219 4.540 4.320 0.001 0.000 0.286 281 K C 0.656 177.279 176.600 0.039 0.000 1.053 281 K CA -0.296 56.089 56.287 0.164 0.000 0.940 281 K CB 0.669 33.252 32.500 0.138 0.000 1.019 281 K HN 0.369 nan 8.250 nan 0.000 0.475 282 I N 3.059 123.597 120.570 -0.052 0.000 2.899 282 I HA -0.013 4.158 4.170 0.001 0.000 0.257 282 I C -0.067 176.008 176.117 -0.071 0.000 1.115 282 I CA 0.130 61.404 61.300 -0.042 0.000 1.451 282 I CB 0.692 38.668 38.000 -0.040 0.000 1.251 282 I HN 0.234 nan 8.210 nan 0.000 0.456 283 V N 1.665 121.499 119.914 -0.133 0.000 2.357 283 V HA 0.181 4.302 4.120 0.001 0.000 0.284 283 V C 0.461 176.466 176.094 -0.149 0.000 1.018 283 V CA -0.448 61.783 62.300 -0.116 0.000 0.841 283 V CB 1.262 33.026 31.823 -0.097 0.000 0.991 283 V HN 0.230 nan 8.190 nan 0.000 0.437 284 E N 2.714 122.862 120.200 -0.086 0.000 2.046 284 E HA -0.043 4.308 4.350 0.001 0.000 0.190 284 E C 0.661 177.232 176.600 -0.048 0.000 0.982 284 E CA 0.850 57.214 56.400 -0.061 0.000 0.800 284 E CB 0.529 30.217 29.700 -0.021 0.000 0.756 284 E HN 0.757 nan 8.360 nan 0.000 0.449 285 E N 0.409 120.586 120.200 -0.039 0.000 2.256 285 E HA 0.381 4.732 4.350 0.001 0.000 0.268 285 E C -1.405 175.179 176.600 -0.027 0.000 0.877 285 E CA -0.382 56.003 56.400 -0.024 0.000 0.757 285 E CB 1.318 31.011 29.700 -0.012 0.000 1.183 285 E HN -0.033 nan 8.360 nan 0.000 0.418 286 I N 5.073 125.630 120.570 -0.021 0.000 2.404 286 I HA 0.333 4.504 4.170 0.001 0.000 0.293 286 I C -2.146 173.966 176.117 -0.009 0.000 0.992 286 I CA -2.487 58.802 61.300 -0.018 0.000 1.149 286 I CB 1.708 39.697 38.000 -0.018 0.000 1.315 286 I HN 0.399 nan 8.210 nan 0.000 0.446 287 P HA 0.026 nan 4.420 nan 0.000 0.260 287 P C -0.167 177.132 177.300 -0.003 0.000 1.185 287 P CA 0.375 63.472 63.100 -0.005 0.000 0.763 287 P CB 0.262 31.958 31.700 -0.005 0.000 0.776 288 E N -0.357 119.843 120.200 -0.000 0.000 3.628 288 E HA -0.168 4.183 4.350 0.001 0.000 0.309 288 E C -0.246 176.356 176.600 0.003 0.000 0.839 288 E CA 0.961 57.361 56.400 0.001 0.000 1.123 288 E CB -1.471 28.230 29.700 0.001 0.000 1.568 288 E HN 0.688 nan 8.360 nan 0.000 0.440 289 S N -1.541 114.161 115.700 0.003 0.000 2.661 289 S HA 0.507 4.977 4.470 0.001 0.000 0.285 289 S C 0.350 174.956 174.600 0.010 0.000 1.138 289 S CA -1.043 57.161 58.200 0.007 0.000 0.855 289 S CB 1.764 64.968 63.200 0.007 0.000 1.136 289 S HN 0.131 nan 8.310 nan 0.000 0.484 290 E N 0.169 120.378 120.200 0.016 0.000 2.479 290 E HA 0.215 4.566 4.350 0.001 0.000 0.193 290 E C 1.013 177.632 176.600 0.031 0.000 1.049 290 E CA -0.022 56.391 56.400 0.022 0.000 0.870 290 E CB 0.090 29.805 29.700 0.025 0.000 0.944 290 E HN 0.708 nan 8.360 nan 0.000 0.492 291 G N 1.323 110.139 108.800 0.027 0.000 2.599 291 G HA2 0.332 4.293 3.960 0.001 0.000 0.264 291 G HA3 0.332 4.293 3.960 0.001 0.000 0.264 291 G C -0.269 174.636 174.900 0.007 0.000 1.200 291 G CA -0.374 44.748 45.100 0.037 0.000 0.896 291 G HN -0.061 nan 8.290 nan 0.000 0.536 292 K N -1.240 119.159 120.400 -0.001 0.000 2.495 292 K HA 0.582 4.903 4.320 0.001 0.000 0.268 292 K C -1.618 174.859 176.600 -0.205 0.000 1.008 292 K CA -0.880 55.319 56.287 -0.148 0.000 0.882 292 K CB 2.540 34.878 32.500 -0.271 0.000 1.443 292 K HN 0.248 nan 8.250 nan 0.000 0.447 293 V N 1.876 121.588 119.914 -0.336 0.000 2.495 293 V HA 0.459 4.580 4.120 0.001 0.000 0.298 293 V C -1.346 174.500 176.094 -0.413 0.000 1.031 293 V CA -0.658 61.488 62.300 -0.256 0.000 0.871 293 V CB 0.723 32.465 31.823 -0.135 0.000 0.988 293 V HN 0.589 nan 8.190 nan 0.000 0.432 294 Y N 1.633 121.922 120.300 -0.018 0.000 2.633 294 Y HA 0.815 5.366 4.550 0.001 0.000 0.339 294 Y C 0.431 176.252 175.900 -0.131 0.000 1.045 294 Y CA -0.778 57.328 58.100 0.009 0.000 1.098 294 Y CB 2.353 40.928 38.460 0.192 0.000 1.296 294 Y HN 0.566 nan 8.280 nan 0.000 0.494 295 T N -0.405 114.212 114.554 0.104 0.000 2.816 295 T HA 0.287 4.638 4.350 0.001 0.000 0.299 295 T C -1.491 173.244 174.700 0.058 0.000 1.230 295 T CA -0.857 61.222 62.100 -0.035 0.000 1.007 295 T CB 1.149 70.021 68.868 0.007 0.000 1.289 295 T HN 0.505 nan 8.240 nan 0.000 0.508 296 E N 2.922 123.146 120.200 0.040 0.000 2.392 296 E HA 0.277 4.628 4.350 0.001 0.000 0.264 296 E C -1.819 174.899 176.600 0.198 0.000 1.024 296 E CA -1.177 55.337 56.400 0.190 0.000 0.903 296 E CB 0.809 30.598 29.700 0.148 0.000 0.963 296 E HN 0.445 nan 8.360 nan 0.000 0.432 297 P HA 0.240 nan 4.420 nan 0.000 0.293 297 P C -0.160 177.219 177.300 0.131 0.000 1.304 297 P CA -0.570 62.632 63.100 0.171 0.000 0.767 297 P CB 1.033 32.833 31.700 0.166 0.000 1.247 298 R N -0.309 120.248 120.500 0.096 0.000 2.707 298 R HA 0.147 4.487 4.340 0.001 0.000 0.270 298 R C -1.342 175.009 176.300 0.086 0.000 1.083 298 R CA -1.107 55.040 56.100 0.077 0.000 1.182 298 R CB -0.826 29.505 30.300 0.052 0.000 1.084 298 R HN 0.354 nan 8.270 nan 0.000 0.528 299 P HA -0.089 nan 4.420 nan 0.000 0.216 299 P C -1.849 175.518 177.300 0.112 0.000 1.150 299 P CA 1.098 64.267 63.100 0.114 0.000 0.843 299 P CB -0.760 30.997 31.700 0.094 0.000 0.787 300 P HA -0.019 nan 4.420 nan 0.000 0.265 300 P C -0.863 176.387 177.300 -0.082 0.000 1.193 300 P CA 0.497 63.552 63.100 -0.076 0.000 0.765 300 P CB -0.236 31.407 31.700 -0.095 0.000 0.823 301 Y N -0.142 120.059 120.300 -0.164 0.000 2.462 301 Y HA 0.735 5.286 4.550 0.001 0.000 0.346 301 Y C 0.367 176.135 175.900 -0.219 0.000 0.976 301 Y CA -1.701 56.200 58.100 -0.332 0.000 1.044 301 Y CB 0.742 38.819 38.460 -0.639 0.000 1.230 301 Y HN 0.462 nan 8.280 nan 0.000 0.455 302 G N 2.350 111.050 108.800 -0.166 0.000 2.569 302 G HA2 0.436 4.396 3.960 0.001 0.000 0.249 302 G HA3 0.436 4.396 3.960 0.001 0.000 0.249 302 G C -1.328 173.592 174.900 0.032 0.000 1.216 302 G CA -0.424 44.558 45.100 -0.197 0.000 0.845 302 G HN 0.889 nan 8.290 nan 0.000 0.568 303 F N -1.338 118.564 119.950 -0.080 0.000 2.631 303 F HA 0.787 5.314 4.527 0.001 0.000 0.308 303 F C -1.011 174.763 175.800 -0.043 0.000 1.097 303 F CA -1.542 56.448 58.000 -0.016 0.000 0.952 303 F CB 1.778 40.837 39.000 0.098 0.000 1.307 303 F HN 0.382 nan 8.300 nan 0.000 0.450 304 Q N 1.469 121.384 119.800 0.192 0.000 2.359 304 Q HA 0.689 5.029 4.340 0.001 0.000 0.274 304 Q C -1.653 174.477 176.000 0.216 0.000 1.074 304 Q CA -0.405 55.463 55.803 0.109 0.000 0.810 304 Q CB 2.449 31.174 28.738 -0.021 0.000 1.342 304 Q HN 0.912 nan 8.270 nan 0.000 0.427 305 C N 2.092 121.542 119.300 0.249 0.000 2.369 305 C HA 0.831 5.292 4.460 0.001 0.000 0.322 305 C C -1.149 174.081 174.990 0.399 0.000 1.258 305 C CA -0.800 58.379 59.018 0.268 0.000 1.487 305 C CB -0.305 27.645 27.740 0.350 0.000 2.165 305 C HN 0.788 nan 8.230 nan 0.000 0.483 306 F N 1.405 121.448 119.950 0.154 0.000 2.615 306 F HA 0.583 5.111 4.527 0.001 0.000 0.312 306 F C -0.381 175.628 175.800 0.348 0.000 1.119 306 F CA 0.043 58.175 58.000 0.219 0.000 0.979 306 F CB 1.807 40.881 39.000 0.124 0.000 1.266 306 F HN 0.494 nan 8.300 nan 0.000 0.444 307 T N 4.990 119.301 114.554 -0.404 0.000 2.807 307 T HA 0.619 4.970 4.350 0.001 0.000 0.279 307 T C -1.248 173.186 174.700 -0.445 0.000 0.993 307 T CA -0.518 61.492 62.100 -0.151 0.000 0.970 307 T CB 1.550 70.403 68.868 -0.026 0.000 0.950 307 T HN 0.337 nan 8.240 nan 0.000 0.441 308 V N 4.594 124.464 119.914 -0.074 0.000 2.357 308 V HA 0.524 4.645 4.120 0.001 0.000 0.284 308 V C 0.758 176.861 176.094 0.014 0.000 1.018 308 V CA -0.820 61.481 62.300 0.002 0.000 0.841 308 V CB 1.310 33.221 31.823 0.147 0.000 0.991 308 V HN 1.088 nan 8.190 nan 0.000 0.437 309 T N 1.553 116.109 114.554 0.003 0.000 2.936 309 T HA 0.311 4.661 4.350 0.001 0.000 0.282 309 T C 0.761 175.472 174.700 0.020 0.000 1.003 309 T CA -0.659 61.447 62.100 0.010 0.000 1.005 309 T CB 1.632 70.503 68.868 0.004 0.000 1.097 309 T HN 0.402 nan 8.240 nan 0.000 0.532 310 Q N 0.252 120.062 119.800 0.017 0.000 2.226 310 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 310 Q C 1.943 177.957 176.000 0.024 0.000 0.975 310 Q CA 1.398 57.210 55.803 0.016 0.000 0.866 310 Q CB -0.233 28.514 28.738 0.015 0.000 0.915 310 Q HN 0.812 nan 8.270 nan 0.000 0.440 311 E N 0.677 120.895 120.200 0.029 0.000 2.333 311 E HA -0.099 4.251 4.350 0.001 0.000 0.198 311 E C 0.195 176.829 176.600 0.057 0.000 1.007 311 E CA 0.269 56.692 56.400 0.037 0.000 0.845 311 E CB 0.180 29.900 29.700 0.034 0.000 0.766 311 E HN 0.390 nan 8.360 nan 0.000 0.507 312 D N 0.000 120.443 120.400 0.072 0.000 6.856 312 D HA 0.000 4.641 4.640 0.001 0.000 0.175 312 D CA 0.000 54.072 54.000 0.121 0.000 0.868 312 D CB 0.000 40.908 40.800 0.179 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683