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 3l9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAFTEGTDY MVLEKPIPNA DKTLIKVFSY ACPFCYKYDK AVTGPVSDKV DATA SEQUENCE ADLVTFTPFH LETKGEYGKQ ASEVFAVLIA KDKAAGISLF DAKSQFKKAK DATA SEQUENCE FAWYAAYHDK KERWSDGKDP AAFIKTGLDA AGMSQADFEA ALKDPAVQET DATA SEQUENCE LEKWKAAYDV AKIQGVPAYV VNGKYLIYTK NIKSIDSMAE LVRELATKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 S N -0.661 115.036 115.700 -0.005 0.000 2.647 2 S HA 0.636 5.105 4.470 -0.002 0.000 0.300 2 S C 0.220 174.802 174.600 -0.029 0.000 1.129 2 S CA 0.251 58.460 58.200 0.015 0.000 1.029 2 S CB 1.620 64.839 63.200 0.032 0.000 1.007 2 S HN 1.698 nan 8.310 nan 0.000 0.484 3 A N 2.896 125.668 122.820 -0.080 0.000 2.324 3 A HA 0.551 4.870 4.320 -0.002 0.000 0.220 3 A C -0.115 177.149 177.584 -0.534 0.000 1.209 3 A CA 0.223 52.041 52.037 -0.364 0.000 0.918 3 A CB 0.175 18.821 19.000 -0.590 0.000 0.959 3 A HN 0.589 nan 8.150 nan 0.000 0.507 4 F N -0.511 119.480 119.950 0.069 0.000 2.523 4 F HA 0.562 5.088 4.527 -0.003 0.000 0.329 4 F C 0.249 176.174 175.800 0.208 0.000 1.061 4 F CA -0.531 57.551 58.000 0.137 0.000 0.967 4 F CB 1.933 41.033 39.000 0.166 0.000 1.218 4 F HN -0.253 nan 8.300 nan 0.000 0.480 5 T N 0.696 115.453 114.554 0.339 0.000 2.791 5 T HA 0.171 4.520 4.350 -0.002 0.000 0.288 5 T C -0.567 174.004 174.700 -0.215 0.000 0.999 5 T CA -0.756 61.395 62.100 0.085 0.000 0.952 5 T CB 1.042 69.930 68.868 0.033 0.000 0.938 5 T HN 0.558 nan 8.240 nan 0.000 0.444 6 E N 1.885 121.843 120.200 -0.403 0.000 2.465 6 E HA 0.258 4.607 4.350 -0.002 0.000 0.260 6 E C 1.278 177.699 176.600 -0.297 0.000 0.980 6 E CA 1.124 57.119 56.400 -0.674 0.000 0.927 6 E CB -0.082 29.438 29.700 -0.301 0.000 0.934 6 E HN 0.972 nan 8.360 nan 0.000 0.459 7 G N 3.189 111.856 108.800 -0.221 0.000 2.217 7 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.246 7 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.246 7 G C 0.898 175.745 174.900 -0.088 0.000 0.990 7 G CA 0.532 45.600 45.100 -0.053 0.000 0.627 7 G HN 0.610 nan 8.290 nan 0.000 0.522 8 T N -0.485 114.020 114.554 -0.081 0.000 3.182 8 T HA 0.172 4.521 4.350 -0.002 0.000 0.244 8 T C 1.573 176.319 174.700 0.078 0.000 0.981 8 T CA 1.026 63.080 62.100 -0.076 0.000 1.182 8 T CB 0.054 68.898 68.868 -0.040 0.000 1.043 8 T HN 0.176 nan 8.240 nan 0.000 0.424 9 D N 0.552 121.037 120.400 0.143 0.000 2.213 9 D HA 0.122 4.761 4.640 -0.002 0.000 0.205 9 D C 0.187 176.709 176.300 0.370 0.000 0.961 9 D CA 0.911 55.079 54.000 0.279 0.000 0.853 9 D CB 0.439 41.481 40.800 0.404 0.000 0.967 9 D HN 0.532 nan 8.370 nan 0.000 0.496 10 Y N -0.693 119.748 120.300 0.234 0.000 2.689 10 Y HA 0.525 5.069 4.550 -0.009 0.000 0.333 10 Y C -1.421 174.566 175.900 0.145 0.000 1.208 10 Y CA -1.781 56.388 58.100 0.114 0.000 1.055 10 Y CB 0.766 39.252 38.460 0.042 0.000 1.304 10 Y HN -0.235 nan 8.280 nan 0.000 0.455 11 M N 0.348 120.036 119.600 0.145 0.000 2.484 11 M HA 0.756 5.235 4.480 -0.002 0.000 0.289 11 M C -2.127 174.292 176.300 0.199 0.000 1.206 11 M CA -1.011 54.351 55.300 0.103 0.000 0.892 11 M CB 1.825 34.437 32.600 0.020 0.000 1.712 11 M HN 0.395 nan 8.290 nan 0.000 0.462 12 V N 3.344 123.368 119.914 0.183 0.000 2.508 12 V HA 0.299 4.418 4.120 -0.002 0.000 0.281 12 V C 0.200 176.287 176.094 -0.013 0.000 1.041 12 V CA -0.482 61.868 62.300 0.084 0.000 1.016 12 V CB 0.752 32.626 31.823 0.085 0.000 0.984 12 V HN 0.801 nan 8.190 nan 0.000 0.478 13 L N 4.025 125.201 121.223 -0.078 0.000 2.410 13 L HA 0.141 4.480 4.340 -0.002 0.000 0.273 13 L C 1.695 178.529 176.870 -0.060 0.000 1.152 13 L CA 0.273 55.068 54.840 -0.075 0.000 0.855 13 L CB 0.402 42.402 42.059 -0.099 0.000 1.129 13 L HN 0.775 nan 8.230 nan 0.000 0.463 14 E N 2.962 123.139 120.200 -0.038 0.000 2.118 14 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 14 E C 0.629 177.212 176.600 -0.029 0.000 0.992 14 E CA 1.230 57.614 56.400 -0.026 0.000 0.804 14 E CB 0.308 29.999 29.700 -0.015 0.000 0.741 14 E HN 0.427 nan 8.360 nan 0.000 0.458 15 K N 1.292 121.673 120.400 -0.033 0.000 2.530 15 K HA 0.285 4.604 4.320 -0.002 0.000 0.230 15 K C -2.688 173.889 176.600 -0.039 0.000 1.002 15 K CA -2.248 54.024 56.287 -0.025 0.000 1.014 15 K CB 1.440 33.936 32.500 -0.007 0.000 1.286 15 K HN -0.110 nan 8.250 nan 0.000 0.480 16 P HA 0.023 nan 4.420 nan 0.000 0.269 16 P C -0.369 176.905 177.300 -0.042 0.000 1.215 16 P CA -0.077 62.978 63.100 -0.075 0.000 0.780 16 P CB 0.581 32.227 31.700 -0.090 0.000 0.898 17 I N 4.096 124.632 120.570 -0.056 0.000 2.452 17 I HA 0.130 4.299 4.170 -0.002 0.000 0.287 17 I C -1.646 174.475 176.117 0.006 0.000 1.079 17 I CA -1.777 59.514 61.300 -0.014 0.000 1.387 17 I CB 0.428 38.373 38.000 -0.091 0.000 1.404 17 I HN 0.228 nan 8.210 nan 0.000 0.522 18 P HA 0.130 nan 4.420 nan 0.000 0.274 18 P C -0.654 176.680 177.300 0.057 0.000 1.237 18 P CA -0.302 62.821 63.100 0.038 0.000 0.793 18 P CB 0.346 32.071 31.700 0.042 0.000 0.977 19 N N -0.767 117.957 118.700 0.040 0.000 2.727 19 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 19 N C 0.008 175.555 175.510 0.060 0.000 1.048 19 N CA 0.674 53.752 53.050 0.047 0.000 0.714 19 N CB -1.657 36.862 38.487 0.054 0.000 0.959 19 N HN 0.573 nan 8.380 nan 0.000 0.544 20 A N -0.418 122.425 122.820 0.038 0.000 2.594 20 A HA 0.227 4.546 4.320 -0.002 0.000 0.292 20 A C -0.046 177.548 177.584 0.017 0.000 1.026 20 A CA -0.400 51.655 52.037 0.030 0.000 0.983 20 A CB 0.478 19.473 19.000 -0.009 0.000 1.233 20 A HN 0.341 nan 8.150 nan 0.000 0.519 21 D N 1.267 121.681 120.400 0.023 0.000 2.399 21 D HA 0.223 4.862 4.640 -0.002 0.000 0.241 21 D C 0.207 176.527 176.300 0.034 0.000 1.133 21 D CA 0.781 54.797 54.000 0.026 0.000 0.890 21 D CB 0.452 41.268 40.800 0.026 0.000 1.201 21 D HN 0.066 nan 8.370 nan 0.000 0.432 22 K N 0.858 121.280 120.400 0.038 0.000 3.148 22 K HA -0.138 4.181 4.320 -0.002 0.000 0.267 22 K C -0.366 176.263 176.600 0.049 0.000 0.996 22 K CA 0.957 57.269 56.287 0.042 0.000 0.737 22 K CB -2.789 29.735 32.500 0.040 0.000 1.308 22 K HN 0.681 nan 8.250 nan 0.000 0.470 23 T N -2.643 111.937 114.554 0.044 0.000 2.907 23 T HA 0.651 5.000 4.350 -0.002 0.000 0.292 23 T C -0.327 174.406 174.700 0.055 0.000 1.043 23 T CA -1.217 60.913 62.100 0.048 0.000 1.003 23 T CB 2.304 71.185 68.868 0.022 0.000 1.084 23 T HN 0.118 nan 8.240 nan 0.000 0.483 24 L N 2.910 124.192 121.223 0.099 0.000 2.283 24 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 24 L C -0.876 176.057 176.870 0.105 0.000 1.033 24 L CA -0.921 54.005 54.840 0.143 0.000 0.848 24 L CB -0.194 42.013 42.059 0.247 0.000 1.226 24 L HN 0.725 nan 8.230 nan 0.000 0.429 25 I N 4.535 125.095 120.570 -0.016 0.000 2.428 25 I HA 0.262 4.431 4.170 -0.002 0.000 0.289 25 I C 0.200 176.275 176.117 -0.070 0.000 1.019 25 I CA -0.283 60.918 61.300 -0.165 0.000 1.351 25 I CB 0.935 38.664 38.000 -0.451 0.000 1.412 25 I HN 0.558 nan 8.210 nan 0.000 0.513 26 K N 6.593 126.942 120.400 -0.086 0.000 2.449 26 K HA 0.423 4.742 4.320 -0.002 0.000 0.257 26 K C -1.297 175.279 176.600 -0.039 0.000 0.989 26 K CA -0.567 55.658 56.287 -0.105 0.000 0.916 26 K CB 1.285 33.809 32.500 0.040 0.000 1.136 26 K HN 0.371 nan 8.250 nan 0.000 0.439 27 V N 6.505 126.356 119.914 -0.104 0.000 2.508 27 V HA 0.312 4.431 4.120 -0.002 0.000 0.281 27 V C -0.202 175.925 176.094 0.056 0.000 1.041 27 V CA -0.167 62.117 62.300 -0.028 0.000 1.016 27 V CB -0.404 31.362 31.823 -0.095 0.000 0.984 27 V HN 0.667 nan 8.190 nan 0.000 0.478 28 F N 2.588 122.460 119.950 -0.129 0.000 2.685 28 F HA 0.866 5.391 4.527 -0.003 0.000 0.315 28 F C -0.582 175.196 175.800 -0.037 0.000 1.126 28 F CA -1.175 56.803 58.000 -0.037 0.000 0.950 28 F CB 1.887 40.929 39.000 0.070 0.000 1.360 28 F HN 0.339 nan 8.300 nan 0.000 0.469 29 S N 0.563 116.232 115.700 -0.052 0.000 2.536 29 S HA 0.352 4.821 4.470 -0.002 0.000 0.287 29 S C 0.258 175.033 174.600 0.293 0.000 1.101 29 S CA -0.336 57.762 58.200 -0.170 0.000 0.950 29 S CB 0.714 63.756 63.200 -0.264 0.000 1.056 29 S HN 1.017 nan 8.310 nan 0.000 0.481 30 Y N 2.952 123.489 120.300 0.396 0.000 2.298 30 Y HA 0.101 4.650 4.550 -0.002 0.000 0.287 30 Y C 1.557 177.588 175.900 0.218 0.000 1.164 30 Y CA 1.466 59.748 58.100 0.304 0.000 1.229 30 Y CB -0.645 37.868 38.460 0.088 0.000 0.977 30 Y HN 0.604 nan 8.280 nan 0.000 0.538 31 A N -0.475 121.777 122.820 -0.947 0.000 2.337 31 A HA 0.216 4.535 4.320 -0.002 0.000 0.227 31 A C 0.370 177.841 177.584 -0.188 0.000 1.259 31 A CA 0.226 51.526 52.037 -1.227 0.000 0.870 31 A CB -1.042 17.079 19.000 -1.466 0.000 0.927 31 A HN 0.542 nan 8.150 nan 0.000 0.497 32 C N 0.503 119.898 119.300 0.157 0.000 2.264 32 C HA 0.607 5.066 4.460 -0.002 0.000 0.324 32 C C -1.457 173.564 174.990 0.052 0.000 1.267 32 C CA -1.975 57.144 59.018 0.168 0.000 1.618 32 C CB 0.832 28.647 27.740 0.126 0.000 2.278 32 C HN 0.343 nan 8.230 nan 0.000 0.499 33 P HA -0.056 nan 4.420 nan 0.000 0.216 33 P C 1.190 178.363 177.300 -0.211 0.000 1.153 33 P CA 1.463 64.333 63.100 -0.384 0.000 0.848 33 P CB -0.045 31.490 31.700 -0.274 0.000 0.787 34 F N -0.913 119.051 119.950 0.023 0.000 2.325 34 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 34 F C 2.373 178.263 175.800 0.150 0.000 1.090 34 F CA 0.234 58.303 58.000 0.115 0.000 1.392 34 F CB -1.541 37.541 39.000 0.136 0.000 1.053 34 F HN -0.015 nan 8.300 nan 0.000 0.521 35 C N -1.134 118.311 119.300 0.242 0.000 2.432 35 C HA -0.225 4.234 4.460 -0.002 0.000 0.277 35 C C 2.645 177.654 174.990 0.032 0.000 1.249 35 C CA 0.651 59.802 59.018 0.222 0.000 1.725 35 C CB -1.217 26.743 27.740 0.366 0.000 2.028 35 C HN 0.486 nan 8.230 nan 0.000 0.477 36 Y N 2.291 122.246 120.300 -0.575 0.000 2.097 36 Y HA -0.187 4.361 4.550 -0.002 0.000 0.282 36 Y C 2.544 178.274 175.900 -0.283 0.000 1.152 36 Y CA 2.006 59.495 58.100 -1.019 0.000 1.136 36 Y CB -0.944 36.951 38.460 -0.942 0.000 0.975 36 Y HN 0.322 nan 8.280 nan 0.000 0.498 37 K N -1.095 119.258 120.400 -0.079 0.000 2.020 37 K HA -0.270 4.049 4.320 -0.002 0.000 0.212 37 K C 2.081 178.698 176.600 0.028 0.000 1.050 37 K CA 2.148 58.403 56.287 -0.055 0.000 0.929 37 K CB -0.638 31.939 32.500 0.129 0.000 0.714 37 K HN 0.327 nan 8.250 nan 0.000 0.443 38 Y N 1.266 121.625 120.300 0.099 0.000 2.242 38 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 38 Y C 2.254 178.257 175.900 0.173 0.000 1.137 38 Y CA 1.407 59.596 58.100 0.149 0.000 1.181 38 Y CB -0.145 38.459 38.460 0.240 0.000 0.989 38 Y HN 0.227 nan 8.280 nan 0.000 0.527 39 D N 0.004 120.595 120.400 0.319 0.000 2.144 39 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 39 D C 1.789 178.371 176.300 0.469 0.000 0.984 39 D CA 1.121 55.342 54.000 0.369 0.000 0.834 39 D CB 0.058 41.043 40.800 0.308 0.000 0.955 39 D HN 0.350 nan 8.370 nan 0.000 0.465 40 K N -0.120 120.494 120.400 0.357 0.000 2.148 40 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 40 K C 1.680 178.327 176.600 0.079 0.000 1.050 40 K CA 1.139 57.571 56.287 0.242 0.000 0.942 40 K CB 0.254 32.791 32.500 0.062 0.000 0.724 40 K HN 0.018 nan 8.250 nan 0.000 0.446 41 A N -0.416 122.420 122.820 0.027 0.000 2.066 41 A HA 0.132 4.451 4.320 -0.002 0.000 0.198 41 A C 1.780 179.324 177.584 -0.066 0.000 1.405 41 A CA -0.077 51.928 52.037 -0.053 0.000 0.973 41 A CB 0.632 19.564 19.000 -0.114 0.000 1.026 41 A HN 0.012 nan 8.150 nan 0.000 0.474 42 V N -1.089 118.807 119.914 -0.029 0.000 3.013 42 V HA -0.030 4.089 4.120 -0.002 0.000 0.238 42 V C 2.404 178.499 176.094 0.002 0.000 1.161 42 V CA 1.904 64.189 62.300 -0.026 0.000 1.170 42 V CB -0.427 31.398 31.823 0.004 0.000 0.917 42 V HN 0.429 nan 8.190 nan 0.000 0.478 43 T N 0.965 115.592 114.554 0.122 0.000 2.720 43 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 43 T C 1.895 176.437 174.700 -0.264 0.000 1.037 43 T CA 1.895 64.057 62.100 0.104 0.000 1.144 43 T CB -0.591 68.455 68.868 0.297 0.000 0.864 43 T HN 0.586 nan 8.240 nan 0.000 0.444 44 G N 2.210 110.772 108.800 -0.398 0.000 2.453 44 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 44 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 44 G C -0.716 173.795 174.900 -0.648 0.000 1.201 44 G CA 0.540 45.058 45.100 -0.970 0.000 0.784 44 G HN 0.403 nan 8.290 nan 0.000 0.545 45 P HA -0.009 nan 4.420 nan 0.000 0.217 45 P C 2.145 179.321 177.300 -0.208 0.000 1.150 45 P CA 0.635 63.593 63.100 -0.236 0.000 0.832 45 P CB -0.063 31.544 31.700 -0.156 0.000 0.787 46 V N -0.271 119.525 119.914 -0.197 0.000 2.295 46 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 46 V C 2.369 178.377 176.094 -0.144 0.000 1.049 46 V CA 2.347 64.553 62.300 -0.156 0.000 1.024 46 V CB -1.475 30.250 31.823 -0.163 0.000 0.648 46 V HN 0.148 nan 8.190 nan 0.000 0.447 47 S N -0.084 115.495 115.700 -0.202 0.000 2.370 47 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 47 S C 1.738 176.278 174.600 -0.099 0.000 1.033 47 S CA 1.655 59.785 58.200 -0.118 0.000 1.011 47 S CB -0.453 62.638 63.200 -0.182 0.000 0.852 47 S HN 0.620 nan 8.310 nan 0.000 0.457 48 D N 1.224 121.500 120.400 -0.206 0.000 2.117 48 D HA -0.058 4.581 4.640 -0.002 0.000 0.197 48 D C 1.846 178.108 176.300 -0.063 0.000 0.987 48 D CA 1.026 54.955 54.000 -0.120 0.000 0.829 48 D CB -0.214 40.491 40.800 -0.158 0.000 0.961 48 D HN 0.371 nan 8.370 nan 0.000 0.460 49 K N 0.230 120.584 120.400 -0.076 0.000 2.280 49 K HA -0.063 4.256 4.320 -0.002 0.000 0.202 49 K C 1.711 178.295 176.600 -0.027 0.000 1.047 49 K CA 0.725 56.983 56.287 -0.049 0.000 0.942 49 K CB 0.302 32.767 32.500 -0.058 0.000 0.739 49 K HN 0.174 nan 8.250 nan 0.000 0.457 50 V N -4.018 115.886 119.914 -0.017 0.000 3.427 50 V HA 0.362 4.481 4.120 -0.002 0.000 0.305 50 V C 1.443 177.558 176.094 0.034 0.000 1.412 50 V CA 0.370 62.673 62.300 0.004 0.000 1.086 50 V CB 0.422 32.245 31.823 0.000 0.000 0.964 50 V HN 0.051 nan 8.190 nan 0.000 0.439 51 A N 2.021 124.866 122.820 0.041 0.000 2.121 51 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 51 A C 1.910 179.529 177.584 0.059 0.000 1.154 51 A CA 1.610 53.690 52.037 0.072 0.000 0.679 51 A CB -0.534 18.513 19.000 0.078 0.000 0.795 51 A HN 0.798 nan 8.150 nan 0.000 0.458 52 D N -0.491 119.932 120.400 0.039 0.000 2.347 52 D HA -0.045 4.594 4.640 -0.002 0.000 0.215 52 D C 1.528 177.848 176.300 0.032 0.000 0.976 52 D CA 0.644 54.663 54.000 0.032 0.000 0.884 52 D CB -0.117 40.696 40.800 0.021 0.000 0.915 52 D HN 0.512 nan 8.370 nan 0.000 0.526 53 L N -0.000 121.243 121.223 0.034 0.000 2.600 53 L HA 0.165 4.504 4.340 -0.002 0.000 0.213 53 L C 0.666 177.561 176.870 0.042 0.000 1.045 53 L CA 0.044 54.902 54.840 0.030 0.000 0.863 53 L CB 0.951 43.020 42.059 0.016 0.000 1.189 53 L HN -0.058 nan 8.230 nan 0.000 0.484 54 V N -3.959 115.989 119.914 0.057 0.000 2.962 54 V HA 0.565 4.684 4.120 -0.002 0.000 0.313 54 V C -0.447 175.714 176.094 0.112 0.000 1.099 54 V CA -0.493 61.852 62.300 0.075 0.000 0.971 54 V CB 1.652 33.518 31.823 0.071 0.000 1.028 54 V HN -0.049 nan 8.190 nan 0.000 0.430 55 T N 4.095 118.719 114.554 0.116 0.000 2.767 55 T HA 0.463 4.812 4.350 -0.002 0.000 0.288 55 T C -0.508 174.310 174.700 0.197 0.000 0.963 55 T CA 0.084 62.273 62.100 0.149 0.000 1.019 55 T CB 0.668 69.598 68.868 0.103 0.000 0.923 55 T HN 0.725 nan 8.240 nan 0.000 0.468 56 F N 3.867 123.893 119.950 0.128 0.000 2.578 56 F HA 0.283 4.810 4.527 -0.001 0.000 0.381 56 F C 0.277 176.130 175.800 0.088 0.000 1.069 56 F CA -0.106 57.983 58.000 0.148 0.000 1.231 56 F CB 0.212 39.368 39.000 0.261 0.000 1.086 56 F HN 0.407 nan 8.300 nan 0.000 0.564 57 T N 8.172 122.368 114.554 -0.596 0.000 3.077 57 T HA 0.277 4.626 4.350 -0.002 0.000 0.359 57 T C -2.752 171.669 174.700 -0.465 0.000 1.108 57 T CA -1.197 60.664 62.100 -0.398 0.000 1.170 57 T CB 1.038 69.884 68.868 -0.037 0.000 1.045 57 T HN 0.274 nan 8.240 nan 0.000 0.505 58 P HA 0.360 nan 4.420 nan 0.000 0.271 58 P C -0.908 176.341 177.300 -0.085 0.000 1.216 58 P CA -0.422 62.464 63.100 -0.357 0.000 0.771 58 P CB 0.313 31.769 31.700 -0.407 0.000 0.864 59 F N 2.097 121.761 119.950 -0.478 0.000 2.445 59 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 59 F C 0.795 176.024 175.800 -0.952 0.000 1.125 59 F CA -0.625 56.719 58.000 -1.094 0.000 0.983 59 F CB 0.586 39.269 39.000 -0.528 0.000 1.198 59 F HN 0.343 nan 8.300 nan 0.000 0.436 60 H N 4.326 122.485 119.070 -1.519 0.000 2.582 60 H HA 0.288 4.843 4.556 -0.001 0.000 0.345 60 H C -0.921 174.152 175.328 -0.424 0.000 1.104 60 H CA -0.645 54.836 56.048 -0.945 0.000 1.390 60 H CB 1.690 31.113 29.762 -0.565 0.000 1.461 60 H HN 0.538 nan 8.280 nan 0.000 0.551 61 L N 5.658 126.323 121.223 -0.931 0.000 2.268 61 L HA 0.099 4.438 4.340 -0.002 0.000 0.289 61 L C 1.359 177.958 176.870 -0.451 0.000 1.064 61 L CA 0.013 54.561 54.840 -0.487 0.000 0.824 61 L CB 0.439 42.274 42.059 -0.373 0.000 1.202 61 L HN 0.778 nan 8.230 nan 0.000 0.433 62 E N 0.696 120.815 120.200 -0.135 0.000 2.358 62 E HA -0.142 4.208 4.350 -0.002 0.000 0.195 62 E C 0.920 177.490 176.600 -0.051 0.000 1.010 62 E CA 1.074 57.460 56.400 -0.024 0.000 0.856 62 E CB -0.164 29.573 29.700 0.063 0.000 0.795 62 E HN 0.766 nan 8.360 nan 0.000 0.504 63 T N -1.375 113.143 114.554 -0.060 0.000 3.055 63 T HA -0.019 4.330 4.350 -0.002 0.000 0.265 63 T C 0.838 175.504 174.700 -0.058 0.000 1.111 63 T CA 0.250 62.317 62.100 -0.054 0.000 1.118 63 T CB -0.001 68.854 68.868 -0.021 0.000 0.909 63 T HN 0.011 nan 8.240 nan 0.000 0.501 64 K N 1.005 121.350 120.400 -0.091 0.000 2.130 64 K HA 0.504 4.823 4.320 -0.002 0.000 0.268 64 K C 0.592 177.102 176.600 -0.150 0.000 0.983 64 K CA 0.259 56.474 56.287 -0.121 0.000 0.893 64 K CB 0.667 33.065 32.500 -0.170 0.000 1.066 64 K HN 0.436 nan 8.250 nan 0.000 0.450 65 G N 2.301 111.016 108.800 -0.142 0.000 2.796 65 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.571 65 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.571 65 G C 0.136 174.985 174.900 -0.085 0.000 1.370 65 G CA -0.377 44.658 45.100 -0.108 0.000 0.856 65 G HN 0.676 nan 8.290 nan 0.000 0.538 66 E N -0.734 119.387 120.200 -0.132 0.000 2.299 66 E HA 0.043 4.392 4.350 -0.002 0.000 0.193 66 E C 0.982 177.176 176.600 -0.677 0.000 0.998 66 E CA 1.226 57.365 56.400 -0.435 0.000 0.851 66 E CB 0.139 29.459 29.700 -0.633 0.000 0.795 66 E HN 0.556 nan 8.360 nan 0.000 0.492 67 Y N -0.514 119.573 120.300 -0.354 0.000 2.716 67 Y HA 0.332 4.880 4.550 -0.002 0.000 0.260 67 Y C 1.782 177.321 175.900 -0.601 0.000 1.141 67 Y CA -0.268 57.346 58.100 -0.809 0.000 1.168 67 Y CB 0.501 37.681 38.460 -2.133 0.000 1.189 67 Y HN -0.039 nan 8.280 nan 0.000 0.549 68 G N 0.582 109.350 108.800 -0.054 0.000 2.476 68 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 68 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 68 G C 1.783 176.727 174.900 0.073 0.000 1.164 68 G CA 1.261 46.435 45.100 0.124 0.000 0.768 68 G HN 0.255 nan 8.290 nan 0.000 0.560 69 K N 0.189 120.584 120.400 -0.008 0.000 2.103 69 K HA 0.028 4.347 4.320 -0.002 0.000 0.204 69 K C 2.614 179.212 176.600 -0.003 0.000 1.052 69 K CA 1.140 57.443 56.287 0.026 0.000 0.945 69 K CB -0.273 32.230 32.500 0.006 0.000 0.722 69 K HN 0.274 nan 8.250 nan 0.000 0.443 70 Q N -0.105 119.645 119.800 -0.083 0.000 2.084 70 Q HA -0.019 4.320 4.340 -0.002 0.000 0.202 70 Q C 2.039 177.917 176.000 -0.203 0.000 0.978 70 Q CA 2.003 57.758 55.803 -0.081 0.000 0.844 70 Q CB -0.477 28.203 28.738 -0.097 0.000 0.898 70 Q HN 0.412 nan 8.270 nan 0.000 0.426 71 A N -0.137 122.426 122.820 -0.428 0.000 1.877 71 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 71 A C 2.290 179.501 177.584 -0.622 0.000 1.186 71 A CA 1.823 53.300 52.037 -0.934 0.000 0.620 71 A CB -0.799 17.489 19.000 -1.187 0.000 0.822 71 A HN 0.316 nan 8.150 nan 0.000 0.443 72 S N -0.295 115.348 115.700 -0.096 0.000 2.370 72 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 72 S C 1.868 176.646 174.600 0.297 0.000 1.033 72 S CA 1.677 60.094 58.200 0.361 0.000 1.011 72 S CB -0.341 63.160 63.200 0.501 0.000 0.852 72 S HN 0.710 nan 8.310 nan 0.000 0.457 73 E N 0.368 120.661 120.200 0.155 0.000 2.051 73 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 73 E C 2.155 178.942 176.600 0.312 0.000 0.991 73 E CA 1.285 57.816 56.400 0.218 0.000 0.799 73 E CB -0.230 29.643 29.700 0.288 0.000 0.748 73 E HN 0.261 nan 8.360 nan 0.000 0.449 74 V N 0.912 120.886 119.914 0.100 0.000 2.295 74 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 74 V C 2.020 178.243 176.094 0.215 0.000 1.049 74 V CA 1.604 63.881 62.300 -0.037 0.000 1.024 74 V CB -0.531 31.136 31.823 -0.260 0.000 0.648 74 V HN 0.175 nan 8.190 nan 0.000 0.447 75 F N 0.984 121.120 119.950 0.310 0.000 2.126 75 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 75 F C 2.468 178.497 175.800 0.383 0.000 1.096 75 F CA 1.078 59.361 58.000 0.472 0.000 1.255 75 F CB -1.470 37.884 39.000 0.590 0.000 0.997 75 F HN 0.116 nan 8.300 nan 0.000 0.479 76 A N -0.165 122.920 122.820 0.441 0.000 1.902 76 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 76 A C 2.473 180.105 177.584 0.080 0.000 1.181 76 A CA 1.909 53.974 52.037 0.045 0.000 0.623 76 A CB -1.230 17.605 19.000 -0.274 0.000 0.818 76 A HN 0.178 nan 8.150 nan 0.000 0.443 77 V N 0.084 120.100 119.914 0.170 0.000 2.295 77 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 77 V C 2.556 178.750 176.094 0.165 0.000 1.049 77 V CA 1.997 64.397 62.300 0.166 0.000 1.024 77 V CB -0.650 31.350 31.823 0.294 0.000 0.648 77 V HN 0.570 nan 8.190 nan 0.000 0.447 78 L N -0.938 120.426 121.223 0.235 0.000 2.109 78 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 78 L C 2.325 179.317 176.870 0.203 0.000 1.086 78 L CA 1.370 56.351 54.840 0.235 0.000 0.760 78 L CB -0.455 41.795 42.059 0.319 0.000 0.910 78 L HN 0.267 nan 8.230 nan 0.000 0.437 79 I N 0.248 120.921 120.570 0.171 0.000 2.226 79 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 79 I C 2.836 178.964 176.117 0.018 0.000 1.100 79 I CA 1.239 62.545 61.300 0.009 0.000 1.374 79 I CB -0.458 37.474 38.000 -0.114 0.000 1.057 79 I HN 0.189 nan 8.210 nan 0.000 0.413 80 A N 0.556 123.390 122.820 0.023 0.000 1.940 80 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 80 A C 2.378 179.977 177.584 0.025 0.000 1.176 80 A CA 2.023 54.063 52.037 0.006 0.000 0.631 80 A CB -0.504 18.489 19.000 -0.011 0.000 0.814 80 A HN 0.366 nan 8.150 nan 0.000 0.446 81 K N -0.650 119.781 120.400 0.051 0.000 2.031 81 K HA -0.153 4.166 4.320 -0.002 0.000 0.205 81 K C 1.465 178.097 176.600 0.054 0.000 1.049 81 K CA 1.433 57.752 56.287 0.052 0.000 0.939 81 K CB -0.173 32.368 32.500 0.068 0.000 0.717 81 K HN 0.336 nan 8.250 nan 0.000 0.438 82 D N 0.867 121.309 120.400 0.070 0.000 2.104 82 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 82 D C 1.727 178.057 176.300 0.051 0.000 0.994 82 D CA 1.384 55.427 54.000 0.071 0.000 0.830 82 D CB 0.034 40.892 40.800 0.097 0.000 0.959 82 D HN 0.232 nan 8.370 nan 0.000 0.452 83 K N 0.368 120.790 120.400 0.036 0.000 2.155 83 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 83 K C 2.120 178.735 176.600 0.026 0.000 1.052 83 K CA 0.817 57.121 56.287 0.028 0.000 0.948 83 K CB -0.002 32.505 32.500 0.013 0.000 0.728 83 K HN 0.011 nan 8.250 nan 0.000 0.448 84 A N 1.549 124.383 122.820 0.023 0.000 1.908 84 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 84 A C 2.268 179.866 177.584 0.024 0.000 1.181 84 A CA 1.977 54.026 52.037 0.020 0.000 0.627 84 A CB -0.579 18.431 19.000 0.017 0.000 0.818 84 A HN 0.330 nan 8.150 nan 0.000 0.445 85 A N -1.977 120.861 122.820 0.031 0.000 2.208 85 A HA 0.401 4.720 4.320 -0.002 0.000 0.209 85 A C 1.800 179.406 177.584 0.036 0.000 1.161 85 A CA 1.232 53.288 52.037 0.033 0.000 0.782 85 A CB -0.948 18.074 19.000 0.037 0.000 0.816 85 A HN 1.969 nan 8.150 nan 0.000 0.477 86 G N -0.830 107.993 108.800 0.039 0.000 2.147 86 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.244 86 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.244 86 G C 0.013 174.945 174.900 0.053 0.000 1.005 86 G CA 0.308 45.434 45.100 0.043 0.000 0.713 86 G HN 0.483 nan 8.290 nan 0.000 0.515 87 I N 1.509 122.114 120.570 0.058 0.000 2.342 87 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 87 I C 1.172 177.339 176.117 0.084 0.000 1.010 87 I CA -0.416 60.927 61.300 0.071 0.000 1.308 87 I CB 1.613 39.656 38.000 0.072 0.000 1.400 87 I HN 0.196 nan 8.210 nan 0.000 0.488 88 S N 5.675 121.435 115.700 0.101 0.000 2.560 88 S HA 0.134 4.603 4.470 -0.002 0.000 0.284 88 S C 1.130 175.793 174.600 0.104 0.000 1.327 88 S CA -0.375 57.900 58.200 0.125 0.000 1.055 88 S CB 0.504 63.810 63.200 0.176 0.000 0.868 88 S HN 0.564 nan 8.310 nan 0.000 0.506 89 L N 3.754 124.995 121.223 0.030 0.000 2.622 89 L HA 0.043 4.382 4.340 -0.002 0.000 0.233 89 L C 0.623 177.386 176.870 -0.179 0.000 1.156 89 L CA 0.682 55.508 54.840 -0.024 0.000 0.866 89 L CB -0.444 41.579 42.059 -0.060 0.000 0.980 89 L HN 0.670 nan 8.230 nan 0.000 0.448 90 F N -1.717 118.343 119.950 0.184 0.000 2.678 90 F HA 0.157 4.682 4.527 -0.003 0.000 0.305 90 F C 1.253 177.106 175.800 0.088 0.000 1.090 90 F CA -0.814 57.256 58.000 0.117 0.000 1.272 90 F CB -0.004 39.018 39.000 0.036 0.000 1.060 90 F HN -0.034 nan 8.300 nan 0.000 0.576 91 D N 0.767 121.296 120.400 0.215 0.000 2.399 91 D HA 0.112 4.751 4.640 -0.002 0.000 0.241 91 D C 1.418 177.786 176.300 0.113 0.000 1.133 91 D CA 0.459 54.545 54.000 0.144 0.000 0.890 91 D CB 1.757 42.626 40.800 0.115 0.000 1.201 91 D HN 0.209 nan 8.370 nan 0.000 0.432 92 A N 4.193 127.060 122.820 0.077 0.000 2.019 92 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 92 A C 1.814 179.428 177.584 0.050 0.000 1.164 92 A CA 1.271 53.338 52.037 0.050 0.000 0.644 92 A CB -0.094 18.922 19.000 0.028 0.000 0.805 92 A HN 0.626 nan 8.150 nan 0.000 0.449 93 K N 0.232 120.667 120.400 0.057 0.000 2.444 93 K HA 0.083 4.402 4.320 -0.002 0.000 0.193 93 K C 0.645 177.285 176.600 0.067 0.000 1.024 93 K CA 0.245 56.563 56.287 0.052 0.000 1.077 93 K CB 0.112 32.640 32.500 0.047 0.000 0.833 93 K HN 0.331 nan 8.250 nan 0.000 0.517 94 S N 1.463 117.218 115.700 0.091 0.000 2.515 94 S HA -0.031 4.438 4.470 -0.002 0.000 0.285 94 S C 1.035 175.704 174.600 0.114 0.000 1.265 94 S CA -0.160 58.113 58.200 0.123 0.000 1.079 94 S CB 0.741 64.039 63.200 0.165 0.000 0.877 94 S HN 0.213 nan 8.310 nan 0.000 0.493 95 Q N 3.406 123.278 119.800 0.120 0.000 2.119 95 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 95 Q C 1.504 177.589 176.000 0.141 0.000 0.972 95 Q CA 1.448 57.308 55.803 0.095 0.000 0.847 95 Q CB -0.194 28.594 28.738 0.084 0.000 0.903 95 Q HN 0.971 nan 8.270 nan 0.000 0.433 96 F N 2.025 122.025 119.950 0.084 0.000 2.095 96 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 96 F C 2.181 178.043 175.800 0.103 0.000 1.104 96 F CA 1.717 59.793 58.000 0.127 0.000 1.232 96 F CB -0.118 38.937 39.000 0.093 0.000 0.987 96 F HN -0.169 nan 8.300 nan 0.000 0.475 97 K N 0.492 120.832 120.400 -0.100 0.000 2.057 97 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 97 K C 2.159 178.773 176.600 0.023 0.000 1.049 97 K CA 1.744 57.961 56.287 -0.116 0.000 0.931 97 K CB -0.145 32.438 32.500 0.138 0.000 0.714 97 K HN 0.286 nan 8.250 nan 0.000 0.440 98 K N 0.026 120.439 120.400 0.022 0.000 2.026 98 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 98 K C 2.195 178.743 176.600 -0.087 0.000 1.048 98 K CA 1.381 57.672 56.287 0.007 0.000 0.929 98 K CB -0.191 32.295 32.500 -0.022 0.000 0.713 98 K HN 0.200 nan 8.250 nan 0.000 0.439 99 A N 1.918 124.634 122.820 -0.173 0.000 1.877 99 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 99 A C 2.089 179.516 177.584 -0.261 0.000 1.186 99 A CA 1.772 53.572 52.037 -0.395 0.000 0.620 99 A CB -0.431 18.332 19.000 -0.395 0.000 0.822 99 A HN 0.257 nan 8.150 nan 0.000 0.443 100 K N -1.399 118.953 120.400 -0.081 0.000 2.009 100 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 100 K C 1.612 178.015 176.600 -0.329 0.000 1.049 100 K CA 1.959 58.133 56.287 -0.188 0.000 0.929 100 K CB -0.354 31.618 32.500 -0.880 0.000 0.714 100 K HN 0.375 nan 8.250 nan 0.000 0.440 101 F N 0.595 120.499 119.950 -0.076 0.000 2.325 101 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 101 F C 2.328 178.174 175.800 0.077 0.000 1.090 101 F CA 0.878 58.944 58.000 0.109 0.000 1.392 101 F CB -0.319 38.776 39.000 0.160 0.000 1.053 101 F HN 0.157 nan 8.300 nan 0.000 0.521 102 A N -0.287 122.585 122.820 0.088 0.000 1.902 102 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 102 A C 2.069 179.697 177.584 0.074 0.000 1.181 102 A CA 1.268 53.300 52.037 -0.009 0.000 0.623 102 A CB -1.105 17.750 19.000 -0.241 0.000 0.818 102 A HN 0.469 nan 8.150 nan 0.000 0.443 103 W N -1.132 120.166 121.300 -0.002 0.000 2.381 103 W HA -0.082 4.577 4.660 -0.002 0.000 0.301 103 W C 2.158 178.837 176.519 0.267 0.000 1.205 103 W CA 0.929 58.315 57.345 0.068 0.000 1.285 103 W CB -1.252 28.124 29.460 -0.139 0.000 1.133 103 W HN 0.472 nan 8.180 nan 0.000 0.521 104 Y N 0.529 120.998 120.300 0.281 0.000 2.128 104 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 104 Y C 2.671 178.510 175.900 -0.102 0.000 1.154 104 Y CA 1.654 59.727 58.100 -0.044 0.000 1.149 104 Y CB -1.576 36.462 38.460 -0.703 0.000 0.976 104 Y HN -0.104 nan 8.280 nan 0.000 0.505 105 A N -0.162 122.761 122.820 0.171 0.000 1.877 105 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 105 A C 2.531 180.274 177.584 0.264 0.000 1.186 105 A CA 2.134 54.323 52.037 0.253 0.000 0.620 105 A CB -1.304 17.857 19.000 0.269 0.000 0.822 105 A HN 0.394 nan 8.150 nan 0.000 0.443 106 A N -1.607 121.390 122.820 0.295 0.000 1.883 106 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 106 A C 2.213 179.917 177.584 0.200 0.000 1.186 106 A CA 1.827 54.009 52.037 0.242 0.000 0.624 106 A CB -0.851 18.392 19.000 0.405 0.000 0.822 106 A HN 0.735 nan 8.150 nan 0.000 0.444 107 Y N -0.476 119.979 120.300 0.259 0.000 2.184 107 Y HA -0.160 4.390 4.550 -0.001 0.000 0.290 107 Y C 2.584 178.435 175.900 -0.081 0.000 1.129 107 Y CA 2.196 60.364 58.100 0.114 0.000 1.144 107 Y CB -0.125 38.453 38.460 0.197 0.000 0.995 107 Y HN 0.472 nan 8.280 nan 0.000 0.513 108 H N -1.353 117.961 119.070 0.408 0.000 2.451 108 H HA 0.017 4.572 4.556 -0.002 0.000 0.294 108 H C 1.142 176.605 175.328 0.225 0.000 1.028 108 H CA 1.286 57.531 56.048 0.328 0.000 1.349 108 H CB 0.146 30.180 29.762 0.454 0.000 1.444 108 H HN 0.410 nan 8.280 nan 0.000 0.538 109 D N 0.458 121.063 120.400 0.342 0.000 2.259 109 D HA -0.026 4.613 4.640 -0.002 0.000 0.216 109 D C 1.643 178.013 176.300 0.117 0.000 0.961 109 D CA 0.662 54.808 54.000 0.244 0.000 0.878 109 D CB 0.402 41.372 40.800 0.283 0.000 1.009 109 D HN 0.112 nan 8.370 nan 0.000 0.490 110 K N 0.615 121.059 120.400 0.072 0.000 2.358 110 K HA 0.079 4.398 4.320 -0.002 0.000 0.197 110 K C 0.097 176.644 176.600 -0.087 0.000 1.025 110 K CA -0.037 56.247 56.287 -0.006 0.000 1.104 110 K CB 0.930 33.422 32.500 -0.014 0.000 0.855 110 K HN -0.117 nan 8.250 nan 0.000 0.531 111 K N 1.073 121.400 120.400 -0.121 0.000 3.016 111 K HA -0.204 4.116 4.320 -0.002 0.000 0.262 111 K C -0.038 176.375 176.600 -0.311 0.000 1.043 111 K CA 0.660 56.804 56.287 -0.239 0.000 0.761 111 K CB -1.868 30.534 32.500 -0.164 0.000 1.230 111 K HN 0.306 nan 8.250 nan 0.000 0.485 112 E N 1.018 120.988 120.200 -0.384 0.000 2.384 112 E HA 0.055 4.404 4.350 -0.002 0.000 0.266 112 E C 0.824 177.015 176.600 -0.683 0.000 1.012 112 E CA 0.230 56.242 56.400 -0.645 0.000 0.901 112 E CB 0.557 29.669 29.700 -0.979 0.000 0.967 112 E HN 0.074 nan 8.360 nan 0.000 0.435 113 R N 3.979 124.220 120.500 -0.431 0.000 2.531 113 R HA 0.063 4.402 4.340 -0.002 0.000 0.316 113 R C -0.318 176.271 176.300 0.482 0.000 0.955 113 R CA -0.080 56.081 56.100 0.101 0.000 1.120 113 R CB 0.112 30.454 30.300 0.071 0.000 1.361 113 R HN 0.768 nan 8.270 nan 0.000 0.534 114 W N 1.729 123.163 121.300 0.223 0.000 6.486 114 W HA -0.283 4.376 4.660 -0.001 0.000 0.411 114 W C -0.042 176.619 176.519 0.237 0.000 1.595 114 W CA 0.910 58.384 57.345 0.214 0.000 1.075 114 W CB -2.584 26.991 29.460 0.191 0.000 2.798 114 W HN 0.188 nan 8.180 nan 0.000 1.534 115 S N -1.131 114.738 115.700 0.280 0.000 3.561 115 S HA -0.236 4.233 4.470 -0.002 0.000 0.318 115 S C 0.437 175.157 174.600 0.200 0.000 1.181 115 S CA 1.433 59.754 58.200 0.202 0.000 0.916 115 S CB -1.051 62.261 63.200 0.187 0.000 0.966 115 S HN 0.498 nan 8.310 nan 0.000 0.550 116 D N -1.239 119.294 120.400 0.222 0.000 2.723 116 D HA -0.194 4.445 4.640 -0.002 0.000 0.236 116 D C 1.022 177.315 176.300 -0.012 0.000 1.138 116 D CA 1.955 56.017 54.000 0.105 0.000 0.676 116 D CB -1.669 39.164 40.800 0.055 0.000 1.069 116 D HN 1.425 nan 8.370 nan 0.000 0.430 117 G N -0.550 108.211 108.800 -0.065 0.000 2.238 117 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.217 117 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.217 117 G C 0.984 175.889 174.900 0.008 0.000 0.996 117 G CA 0.324 45.196 45.100 -0.380 0.000 0.632 117 G HN 0.285 nan 8.290 nan 0.000 0.503 118 K N 0.619 121.106 120.400 0.145 0.000 2.444 118 K HA 0.203 4.523 4.320 -0.002 0.000 0.193 118 K C 0.146 176.861 176.600 0.191 0.000 1.024 118 K CA 0.401 56.770 56.287 0.136 0.000 1.077 118 K CB 0.427 32.983 32.500 0.093 0.000 0.833 118 K HN 0.378 nan 8.250 nan 0.000 0.517 119 D N 0.739 121.327 120.400 0.313 0.000 2.613 119 D HA 0.132 4.771 4.640 -0.002 0.000 0.312 119 D C -1.870 174.518 176.300 0.146 0.000 1.202 119 D CA -1.928 52.209 54.000 0.229 0.000 0.825 119 D CB 1.064 42.006 40.800 0.236 0.000 1.113 119 D HN -0.119 nan 8.370 nan 0.000 0.502 120 P HA -0.111 nan 4.420 nan 0.000 0.220 120 P C 1.294 178.555 177.300 -0.064 0.000 1.148 120 P CA 0.640 63.733 63.100 -0.011 0.000 0.803 120 P CB 0.408 32.178 31.700 0.116 0.000 0.782 121 A N 0.966 123.791 122.820 0.008 0.000 1.883 121 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 121 A C 2.526 180.095 177.584 -0.026 0.000 1.186 121 A CA 2.420 54.459 52.037 0.004 0.000 0.624 121 A CB -1.567 17.454 19.000 0.034 0.000 0.822 121 A HN 0.242 nan 8.150 nan 0.000 0.444 122 A N -1.429 121.402 122.820 0.018 0.000 1.898 122 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 122 A C 2.058 179.601 177.584 -0.068 0.000 1.181 122 A CA 1.562 53.658 52.037 0.098 0.000 0.620 122 A CB -0.701 18.472 19.000 0.288 0.000 0.819 122 A HN 0.675 nan 8.150 nan 0.000 0.442 123 F N 0.638 120.198 119.950 -0.651 0.000 2.102 123 F HA -0.163 4.362 4.527 -0.002 0.000 0.298 123 F C 1.952 177.426 175.800 -0.542 0.000 1.105 123 F CA 1.874 59.077 58.000 -1.327 0.000 1.239 123 F CB -0.251 37.552 39.000 -1.995 0.000 0.991 123 F HN 0.173 nan 8.300 nan 0.000 0.474 124 I N 0.328 120.701 120.570 -0.328 0.000 2.286 124 I HA -0.307 3.862 4.170 -0.002 0.000 0.248 124 I C 2.506 178.434 176.117 -0.315 0.000 1.115 124 I CA 1.522 62.670 61.300 -0.252 0.000 1.392 124 I CB -0.553 37.336 38.000 -0.185 0.000 1.065 124 I HN 0.135 nan 8.210 nan 0.000 0.418 125 K N 0.587 120.849 120.400 -0.230 0.000 2.063 125 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 125 K C 2.038 178.480 176.600 -0.263 0.000 1.048 125 K CA 1.977 58.151 56.287 -0.189 0.000 0.928 125 K CB -0.106 32.347 32.500 -0.078 0.000 0.713 125 K HN 0.229 nan 8.250 nan 0.000 0.442 126 T N -0.154 114.231 114.554 -0.280 0.000 2.684 126 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 126 T C 1.725 175.964 174.700 -0.768 0.000 1.036 126 T CA 1.591 63.489 62.100 -0.337 0.000 1.148 126 T CB -0.554 68.268 68.868 -0.077 0.000 0.863 126 T HN 0.559 nan 8.240 nan 0.000 0.436 127 G N 0.850 108.827 108.800 -1.372 0.000 2.394 127 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.214 127 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.214 127 G C 1.526 175.890 174.900 -0.893 0.000 1.176 127 G CA 0.240 44.245 45.100 -1.825 0.000 0.786 127 G HN 0.421 nan 8.290 nan 0.000 0.533 128 L N 0.377 121.220 121.223 -0.633 0.000 2.093 128 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 128 L C 2.484 179.194 176.870 -0.266 0.000 1.085 128 L CA 0.993 55.605 54.840 -0.380 0.000 0.755 128 L CB -0.364 41.517 42.059 -0.296 0.000 0.904 128 L HN 0.091 nan 8.230 nan 0.000 0.435 129 D N 0.342 120.587 120.400 -0.259 0.000 2.117 129 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 129 D C 2.221 178.421 176.300 -0.167 0.000 0.987 129 D CA 1.515 55.412 54.000 -0.172 0.000 0.829 129 D CB -0.008 40.706 40.800 -0.144 0.000 0.961 129 D HN 0.287 nan 8.370 nan 0.000 0.460 130 A N 0.698 123.378 122.820 -0.234 0.000 1.933 130 A HA -0.010 4.309 4.320 -0.002 0.000 0.218 130 A C 2.233 179.728 177.584 -0.148 0.000 1.175 130 A CA 2.034 53.958 52.037 -0.188 0.000 0.628 130 A CB -0.594 18.258 19.000 -0.247 0.000 0.814 130 A HN 0.232 nan 8.150 nan 0.000 0.444 131 A N -1.739 120.971 122.820 -0.184 0.000 2.119 131 A HA 0.374 4.693 4.320 -0.002 0.000 0.216 131 A C 1.867 179.410 177.584 -0.070 0.000 1.152 131 A CA 1.355 53.324 52.037 -0.113 0.000 0.708 131 A CB -0.954 17.971 19.000 -0.125 0.000 0.805 131 A HN 1.959 nan 8.150 nan 0.000 0.460 132 G N -1.386 107.365 108.800 -0.082 0.000 2.182 132 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.248 132 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.248 132 G C -0.011 174.867 174.900 -0.036 0.000 1.042 132 G CA 0.522 45.592 45.100 -0.051 0.000 0.775 132 G HN 0.838 nan 8.290 nan 0.000 0.501 133 M N 1.367 120.938 119.600 -0.049 0.000 2.456 133 M HA 0.654 5.133 4.480 -0.002 0.000 0.324 133 M C 0.775 177.064 176.300 -0.017 0.000 1.124 133 M CA -0.314 54.975 55.300 -0.018 0.000 0.959 133 M CB 1.601 34.202 32.600 0.000 0.000 1.692 133 M HN 0.646 nan 8.290 nan 0.000 0.444 134 S N 2.394 118.101 115.700 0.012 0.000 2.603 134 S HA 0.132 4.601 4.470 -0.002 0.000 0.268 134 S C 0.593 175.230 174.600 0.061 0.000 1.317 134 S CA -0.404 57.807 58.200 0.019 0.000 1.012 134 S CB 1.502 64.713 63.200 0.019 0.000 0.926 134 S HN 0.879 nan 8.310 nan 0.000 0.539 135 Q N 1.934 121.769 119.800 0.058 0.000 2.061 135 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 135 Q C 2.188 178.268 176.000 0.132 0.000 0.984 135 Q CA 2.591 58.465 55.803 0.117 0.000 0.846 135 Q CB -1.202 27.580 28.738 0.073 0.000 0.902 135 Q HN 0.960 nan 8.270 nan 0.000 0.421 136 A N 0.222 123.081 122.820 0.064 0.000 1.902 136 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 136 A C 1.866 179.464 177.584 0.023 0.000 1.181 136 A CA 1.815 53.870 52.037 0.030 0.000 0.623 136 A CB -0.806 18.202 19.000 0.014 0.000 0.818 136 A HN 0.476 nan 8.150 nan 0.000 0.443 137 D N -1.217 119.212 120.400 0.048 0.000 2.144 137 D HA -0.110 4.529 4.640 -0.002 0.000 0.199 137 D C 1.547 177.892 176.300 0.075 0.000 0.984 137 D CA 1.221 55.248 54.000 0.046 0.000 0.834 137 D CB -0.358 40.473 40.800 0.051 0.000 0.955 137 D HN 0.501 nan 8.370 nan 0.000 0.465 138 F N 1.826 121.765 119.950 -0.019 0.000 2.113 138 F HA -0.062 4.463 4.527 -0.002 0.000 0.297 138 F C 1.985 177.774 175.800 -0.018 0.000 1.103 138 F CA 1.326 59.316 58.000 -0.017 0.000 1.248 138 F CB -0.309 38.678 39.000 -0.022 0.000 0.999 138 F HN -0.124 nan 8.300 nan 0.000 0.475 139 E N 0.398 120.343 120.200 -0.425 0.000 2.153 139 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 139 E C 2.330 178.739 176.600 -0.318 0.000 0.988 139 E CA 1.006 57.104 56.400 -0.503 0.000 0.811 139 E CB -0.380 29.185 29.700 -0.226 0.000 0.746 139 E HN 0.532 nan 8.360 nan 0.000 0.466 140 A N 1.228 123.937 122.820 -0.184 0.000 1.929 140 A HA 0.019 4.338 4.320 -0.002 0.000 0.216 140 A C 2.330 179.840 177.584 -0.123 0.000 1.176 140 A CA 1.347 53.311 52.037 -0.122 0.000 0.628 140 A CB -0.366 18.595 19.000 -0.066 0.000 0.816 140 A HN 0.274 nan 8.150 nan 0.000 0.444 141 A N -0.721 122.028 122.820 -0.118 0.000 2.014 141 A HA 0.094 4.413 4.320 -0.002 0.000 0.218 141 A C 1.959 179.471 177.584 -0.120 0.000 1.163 141 A CA 1.347 53.338 52.037 -0.078 0.000 0.652 141 A CB -0.469 18.529 19.000 -0.003 0.000 0.808 141 A HN 0.561 nan 8.150 nan 0.000 0.449 142 L N 0.042 121.119 121.223 -0.244 0.000 2.265 142 L HA -0.112 4.227 4.340 -0.002 0.000 0.215 142 L C 1.892 178.659 176.870 -0.170 0.000 1.117 142 L CA 1.845 56.532 54.840 -0.256 0.000 0.782 142 L CB -0.394 41.375 42.059 -0.483 0.000 0.914 142 L HN 0.348 nan 8.230 nan 0.000 0.441 143 K N -0.515 119.794 120.400 -0.152 0.000 2.432 143 K HA 0.005 4.324 4.320 -0.002 0.000 0.196 143 K C -0.096 176.451 176.600 -0.089 0.000 1.038 143 K CA 0.010 56.229 56.287 -0.113 0.000 0.986 143 K CB -0.226 32.213 32.500 -0.100 0.000 0.782 143 K HN 0.331 nan 8.250 nan 0.000 0.485 144 D N 2.450 122.799 120.400 -0.085 0.000 2.458 144 D HA -0.017 4.622 4.640 -0.002 0.000 0.243 144 D C -1.555 174.699 176.300 -0.077 0.000 1.146 144 D CA -1.645 52.313 54.000 -0.070 0.000 0.877 144 D CB 0.732 41.497 40.800 -0.058 0.000 1.176 144 D HN -0.055 nan 8.370 nan 0.000 0.461 145 P HA -0.164 nan 4.420 nan 0.000 0.218 145 P C 0.979 178.228 177.300 -0.085 0.000 1.148 145 P CA 1.146 64.204 63.100 -0.071 0.000 0.822 145 P CB 0.225 31.891 31.700 -0.056 0.000 0.784 146 A N -0.414 122.358 122.820 -0.082 0.000 1.968 146 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 146 A C 2.387 179.887 177.584 -0.140 0.000 1.169 146 A CA 1.325 53.304 52.037 -0.096 0.000 0.638 146 A CB -1.504 17.451 19.000 -0.075 0.000 0.812 146 A HN 0.053 nan 8.150 nan 0.000 0.446 147 V N -0.020 119.814 119.914 -0.133 0.000 2.358 147 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 147 V C 2.685 178.653 176.094 -0.209 0.000 1.047 147 V CA 1.896 64.094 62.300 -0.170 0.000 1.035 147 V CB -0.652 31.103 31.823 -0.114 0.000 0.658 147 V HN 0.529 nan 8.190 nan 0.000 0.452 148 Q N -0.191 119.514 119.800 -0.159 0.000 2.124 148 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 148 Q C 2.216 178.110 176.000 -0.177 0.000 0.977 148 Q CA 1.778 57.490 55.803 -0.151 0.000 0.850 148 Q CB -0.269 28.403 28.738 -0.110 0.000 0.901 148 Q HN 0.794 nan 8.270 nan 0.000 0.429 149 E N 0.042 120.139 120.200 -0.171 0.000 2.058 149 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 149 E C 1.703 178.142 176.600 -0.268 0.000 0.997 149 E CA 1.672 57.969 56.400 -0.171 0.000 0.801 149 E CB 0.176 29.796 29.700 -0.133 0.000 0.746 149 E HN 0.246 nan 8.360 nan 0.000 0.450 150 T N 1.335 115.658 114.554 -0.385 0.000 2.720 150 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 150 T C 1.858 175.998 174.700 -0.933 0.000 1.037 150 T CA 1.308 62.982 62.100 -0.710 0.000 1.144 150 T CB -0.212 68.162 68.868 -0.824 0.000 0.864 150 T HN 0.160 nan 8.240 nan 0.000 0.444 151 L N 0.715 121.564 121.223 -0.623 0.000 2.083 151 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 151 L C 2.891 179.629 176.870 -0.220 0.000 1.083 151 L CA 1.067 55.667 54.840 -0.401 0.000 0.752 151 L CB -0.492 41.438 42.059 -0.215 0.000 0.899 151 L HN 0.165 nan 8.230 nan 0.000 0.433 152 E N 0.534 120.615 120.200 -0.199 0.000 2.051 152 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 152 E C 2.153 178.708 176.600 -0.076 0.000 0.991 152 E CA 1.127 57.464 56.400 -0.105 0.000 0.799 152 E CB -0.124 29.522 29.700 -0.089 0.000 0.748 152 E HN 0.469 nan 8.360 nan 0.000 0.449 153 K N -0.194 120.116 120.400 -0.150 0.000 2.063 153 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 153 K C 1.891 178.499 176.600 0.013 0.000 1.048 153 K CA 1.174 57.421 56.287 -0.067 0.000 0.928 153 K CB -0.168 32.245 32.500 -0.145 0.000 0.713 153 K HN 0.193 nan 8.250 nan 0.000 0.442 154 W N 1.850 122.928 121.300 -0.371 0.000 2.611 154 W HA -0.001 4.656 4.660 -0.005 0.000 0.251 154 W C 1.357 177.839 176.519 -0.062 0.000 1.265 154 W CA 0.169 57.291 57.345 -0.371 0.000 1.295 154 W CB -0.377 28.875 29.460 -0.347 0.000 1.129 154 W HN 0.082 nan 8.180 nan 0.000 0.630 155 K N 0.286 120.787 120.400 0.168 0.000 2.281 155 K HA -0.095 4.224 4.320 -0.002 0.000 0.203 155 K C 2.072 178.775 176.600 0.173 0.000 1.046 155 K CA 1.281 57.649 56.287 0.134 0.000 0.938 155 K CB -0.313 32.230 32.500 0.072 0.000 0.737 155 K HN 0.013 nan 8.250 nan 0.000 0.458 156 A N 1.171 124.125 122.820 0.224 0.000 2.172 156 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 156 A C 2.212 179.929 177.584 0.221 0.000 1.154 156 A CA 1.350 53.524 52.037 0.227 0.000 0.701 156 A CB -0.418 18.747 19.000 0.275 0.000 0.789 156 A HN 0.316 nan 8.150 nan 0.000 0.465 157 A N -1.188 121.787 122.820 0.259 0.000 1.969 157 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 157 A C 2.003 179.641 177.584 0.090 0.000 1.169 157 A CA 1.445 53.585 52.037 0.172 0.000 0.635 157 A CB -0.714 18.363 19.000 0.128 0.000 0.810 157 A HN 0.726 nan 8.150 nan 0.000 0.445 158 Y N 1.031 121.340 120.300 0.015 0.000 2.097 158 Y HA -0.256 4.293 4.550 -0.002 0.000 0.282 158 Y C 1.865 177.758 175.900 -0.011 0.000 1.152 158 Y CA 2.152 60.245 58.100 -0.012 0.000 1.136 158 Y CB -0.100 38.355 38.460 -0.009 0.000 0.975 158 Y HN 0.328 nan 8.280 nan 0.000 0.498 159 D N -0.562 119.815 120.400 -0.038 0.000 2.218 159 D HA -0.157 4.482 4.640 -0.002 0.000 0.204 159 D C 2.290 178.496 176.300 -0.156 0.000 0.976 159 D CA 1.357 55.280 54.000 -0.128 0.000 0.853 159 D CB -0.187 40.621 40.800 0.015 0.000 0.939 159 D HN 0.329 nan 8.370 nan 0.000 0.481 160 V N 1.193 121.041 119.914 -0.111 0.000 2.323 160 V HA -0.146 3.973 4.120 -0.002 0.000 0.244 160 V C 2.538 178.540 176.094 -0.154 0.000 1.041 160 V CA 1.555 63.783 62.300 -0.119 0.000 1.025 160 V CB -0.746 31.017 31.823 -0.101 0.000 0.656 160 V HN 0.159 nan 8.190 nan 0.000 0.451 161 A N -0.316 122.400 122.820 -0.173 0.000 1.978 161 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 161 A C 2.255 179.715 177.584 -0.206 0.000 1.170 161 A CA 1.848 53.780 52.037 -0.174 0.000 0.636 161 A CB -0.483 18.424 19.000 -0.156 0.000 0.810 161 A HN 0.531 nan 8.150 nan 0.000 0.448 162 K N -0.569 119.640 120.400 -0.318 0.000 2.211 162 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 162 K C 1.659 178.172 176.600 -0.144 0.000 1.047 162 K CA 1.375 57.490 56.287 -0.285 0.000 0.935 162 K CB -0.335 31.945 32.500 -0.366 0.000 0.728 162 K HN 0.606 nan 8.250 nan 0.000 0.452 163 I N 0.623 121.119 120.570 -0.123 0.000 2.193 163 I HA -0.263 3.906 4.170 -0.002 0.000 0.240 163 I C 1.338 177.446 176.117 -0.015 0.000 1.084 163 I CA 1.291 62.551 61.300 -0.067 0.000 1.365 163 I CB 0.038 37.985 38.000 -0.088 0.000 1.064 163 I HN 0.195 nan 8.210 nan 0.000 0.410 164 Q N 0.107 119.891 119.800 -0.028 0.000 2.038 164 Q HA 0.479 4.819 4.340 -0.002 0.000 0.240 164 Q C 0.170 176.174 176.000 0.006 0.000 0.831 164 Q CA -0.012 55.811 55.803 0.033 0.000 1.068 164 Q CB 0.453 29.259 28.738 0.112 0.000 1.241 164 Q HN 0.322 nan 8.270 nan 0.000 0.435 165 G N 0.110 108.895 108.800 -0.026 0.000 2.741 165 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.222 165 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.222 165 G C -0.377 174.499 174.900 -0.040 0.000 1.364 165 G CA -0.445 44.644 45.100 -0.018 0.000 0.866 165 G HN 1.012 nan 8.290 nan 0.000 0.555 166 V N -2.273 117.632 119.914 -0.016 0.000 2.769 166 V HA 0.882 5.001 4.120 -0.002 0.000 0.312 166 V C -1.825 174.279 176.094 0.016 0.000 1.058 166 V CA -1.623 60.659 62.300 -0.029 0.000 0.952 166 V CB 1.933 33.743 31.823 -0.023 0.000 1.019 166 V HN 0.957 nan 8.190 nan 0.000 0.445 167 P HA 0.449 nan 4.420 nan 0.000 0.274 167 P C -0.739 176.416 177.300 -0.242 0.000 1.237 167 P CA -0.125 62.865 63.100 -0.182 0.000 0.793 167 P CB 1.454 32.957 31.700 -0.329 0.000 0.977 168 A N 2.626 125.278 122.820 -0.279 0.000 2.410 168 A HA 0.512 4.831 4.320 -0.002 0.000 0.289 168 A C -1.320 176.123 177.584 -0.234 0.000 1.200 168 A CA -0.563 51.353 52.037 -0.202 0.000 0.751 168 A CB 0.254 19.165 19.000 -0.148 0.000 1.161 168 A HN 0.415 nan 8.150 nan 0.000 0.459 169 Y N 1.674 121.928 120.300 -0.077 0.000 2.350 169 Y HA 0.480 5.028 4.550 -0.004 0.000 0.340 169 Y C 0.243 176.101 175.900 -0.070 0.000 1.006 169 Y CA -0.267 57.805 58.100 -0.047 0.000 1.166 169 Y CB 1.667 40.111 38.460 -0.027 0.000 1.168 169 Y HN 0.391 nan 8.280 nan 0.000 0.502 170 V N 4.745 124.691 119.914 0.053 0.000 2.604 170 V HA 0.470 4.589 4.120 -0.002 0.000 0.305 170 V C -0.608 175.494 176.094 0.013 0.000 1.043 170 V CA -1.008 61.285 62.300 -0.012 0.000 0.888 170 V CB 1.926 33.675 31.823 -0.122 0.000 0.995 170 V HN 0.449 nan 8.190 nan 0.000 0.429 171 V N 4.451 124.396 119.914 0.052 0.000 2.398 171 V HA 0.470 4.589 4.120 -0.002 0.000 0.286 171 V C 0.492 176.644 176.094 0.097 0.000 1.026 171 V CA -0.618 61.726 62.300 0.074 0.000 0.868 171 V CB 1.304 33.166 31.823 0.066 0.000 0.982 171 V HN 0.990 nan 8.190 nan 0.000 0.443 172 N N 3.521 122.252 118.700 0.051 0.000 2.708 172 N HA -0.223 4.516 4.740 -0.002 0.000 0.251 172 N C 1.252 176.741 175.510 -0.036 0.000 1.123 172 N CA 1.762 54.831 53.050 0.032 0.000 0.739 172 N CB -1.268 37.275 38.487 0.093 0.000 1.113 172 N HN 1.544 nan 8.380 nan 0.000 0.561 173 G N -1.179 107.577 108.800 -0.073 0.000 2.189 173 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.267 173 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.267 173 G C 0.922 175.728 174.900 -0.157 0.000 0.975 173 G CA 1.239 46.268 45.100 -0.119 0.000 0.644 173 G HN 0.571 nan 8.290 nan 0.000 0.537 174 K N -1.625 118.640 120.400 -0.224 0.000 2.424 174 K HA 0.277 4.596 4.320 -0.002 0.000 0.198 174 K C -0.182 176.099 176.600 -0.531 0.000 1.190 174 K CA 0.223 56.241 56.287 -0.450 0.000 0.935 174 K CB 0.758 32.827 32.500 -0.718 0.000 1.087 174 K HN 0.343 nan 8.250 nan 0.000 0.524 175 Y N 1.371 121.646 120.300 -0.041 0.000 2.328 175 Y HA 0.329 4.887 4.550 0.013 0.000 0.333 175 Y C -0.578 175.300 175.900 -0.037 0.000 0.958 175 Y CA -1.372 56.716 58.100 -0.020 0.000 1.167 175 Y CB 1.185 39.587 38.460 -0.097 0.000 1.151 175 Y HN -0.119 nan 8.280 nan 0.000 0.470 176 L N 5.181 126.452 121.223 0.080 0.000 2.265 176 L HA 0.540 4.879 4.340 -0.002 0.000 0.288 176 L C -0.612 176.232 176.870 -0.042 0.000 1.058 176 L CA -0.389 54.431 54.840 -0.034 0.000 0.809 176 L CB 0.187 42.160 42.059 -0.144 0.000 1.179 176 L HN 0.540 nan 8.230 nan 0.000 0.429 177 I N 5.089 125.651 120.570 -0.013 0.000 2.519 177 I HA 0.070 4.239 4.170 -0.002 0.000 0.287 177 I C -0.647 175.424 176.117 -0.076 0.000 1.047 177 I CA -0.359 60.947 61.300 0.010 0.000 1.381 177 I CB 0.485 38.502 38.000 0.029 0.000 1.417 177 I HN 0.502 nan 8.210 nan 0.000 0.540 178 Y N 4.902 125.237 120.300 0.058 0.000 2.539 178 Y HA 0.044 4.594 4.550 -0.000 0.000 0.352 178 Y C 1.724 177.625 175.900 0.002 0.000 1.004 178 Y CA -0.027 58.085 58.100 0.021 0.000 1.278 178 Y CB 0.604 39.072 38.460 0.013 0.000 1.136 178 Y HN 0.612 nan 8.280 nan 0.000 0.528 179 T N 2.246 116.864 114.554 0.106 0.000 2.699 179 T HA -0.265 4.084 4.350 -0.002 0.000 0.268 179 T C 1.867 176.580 174.700 0.022 0.000 1.036 179 T CA 1.985 64.084 62.100 -0.001 0.000 1.147 179 T CB -0.052 68.730 68.868 -0.144 0.000 0.862 179 T HN 0.677 nan 8.240 nan 0.000 0.446 180 K N 0.888 121.311 120.400 0.039 0.000 2.442 180 K HA 0.004 4.323 4.320 -0.002 0.000 0.198 180 K C 1.266 177.883 176.600 0.029 0.000 1.042 180 K CA 1.102 57.392 56.287 0.006 0.000 0.958 180 K CB -0.018 32.479 32.500 -0.006 0.000 0.766 180 K HN 0.180 nan 8.250 nan 0.000 0.474 181 N N 0.781 119.522 118.700 0.069 0.000 2.205 181 N HA 0.188 4.927 4.740 -0.002 0.000 0.201 181 N C -0.123 175.438 175.510 0.085 0.000 1.128 181 N CA -0.095 52.994 53.050 0.066 0.000 0.867 181 N CB 0.383 38.909 38.487 0.065 0.000 0.996 181 N HN 0.168 nan 8.380 nan 0.000 0.503 182 I N 1.420 122.041 120.570 0.085 0.000 2.668 182 I HA -0.109 4.060 4.170 -0.002 0.000 0.285 182 I C 1.618 177.777 176.117 0.069 0.000 1.168 182 I CA 0.164 61.508 61.300 0.073 0.000 1.424 182 I CB 0.915 38.971 38.000 0.093 0.000 1.377 182 I HN -0.129 nan 8.210 nan 0.000 0.560 183 K N 4.968 125.408 120.400 0.066 0.000 2.168 183 K HA 0.077 4.396 4.320 -0.002 0.000 0.201 183 K C 0.222 176.840 176.600 0.029 0.000 1.049 183 K CA 0.916 57.236 56.287 0.056 0.000 0.974 183 K CB 0.347 32.897 32.500 0.084 0.000 0.792 183 K HN 0.799 nan 8.250 nan 0.000 0.463 184 S N -2.328 113.385 115.700 0.021 0.000 2.643 184 S HA 0.267 4.736 4.470 -0.002 0.000 0.266 184 S C 0.723 175.309 174.600 -0.024 0.000 1.130 184 S CA -0.671 57.525 58.200 -0.007 0.000 0.817 184 S CB -0.190 63.010 63.200 -0.000 0.000 1.107 184 S HN -0.028 nan 8.310 nan 0.000 0.471 185 I N 1.128 121.671 120.570 -0.044 0.000 2.179 185 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 185 I C 1.770 177.857 176.117 -0.050 0.000 1.088 185 I CA 1.632 62.894 61.300 -0.062 0.000 1.357 185 I CB -0.413 37.543 38.000 -0.073 0.000 1.051 185 I HN 0.659 nan 8.210 nan 0.000 0.409 186 D N -0.031 120.353 120.400 -0.026 0.000 2.144 186 D HA -0.171 4.468 4.640 -0.002 0.000 0.199 186 D C 2.283 178.598 176.300 0.024 0.000 0.984 186 D CA 1.390 55.386 54.000 -0.008 0.000 0.834 186 D CB -0.227 40.573 40.800 0.001 0.000 0.955 186 D HN 0.169 nan 8.370 nan 0.000 0.465 187 S N -0.220 115.510 115.700 0.049 0.000 2.345 187 S HA -0.125 4.344 4.470 -0.002 0.000 0.220 187 S C 1.916 176.524 174.600 0.014 0.000 1.031 187 S CA 0.968 59.251 58.200 0.138 0.000 0.996 187 S CB -0.230 63.071 63.200 0.168 0.000 0.882 187 S HN 0.187 nan 8.310 nan 0.000 0.445 188 M N 0.884 120.440 119.600 -0.074 0.000 2.159 188 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 188 M C 2.127 178.305 176.300 -0.204 0.000 1.063 188 M CA 1.683 56.870 55.300 -0.189 0.000 1.110 188 M CB -0.508 31.986 32.600 -0.177 0.000 1.374 188 M HN 0.488 nan 8.290 nan 0.000 0.411 189 A N 0.268 123.012 122.820 -0.126 0.000 1.902 189 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 189 A C 1.877 179.405 177.584 -0.093 0.000 1.181 189 A CA 1.770 53.745 52.037 -0.104 0.000 0.623 189 A CB -0.694 18.265 19.000 -0.068 0.000 0.818 189 A HN 0.554 nan 8.150 nan 0.000 0.443 190 E N -0.501 119.671 120.200 -0.046 0.000 2.106 190 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 190 E C 1.961 178.501 176.600 -0.100 0.000 0.984 190 E CA 1.022 57.438 56.400 0.026 0.000 0.806 190 E CB -0.516 29.305 29.700 0.200 0.000 0.750 190 E HN 0.529 nan 8.360 nan 0.000 0.458 191 L N 0.758 121.679 121.223 -0.504 0.000 2.012 191 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 191 L C 2.275 178.874 176.870 -0.452 0.000 1.073 191 L CA 1.427 55.704 54.840 -0.937 0.000 0.748 191 L CB -0.712 40.635 42.059 -1.187 0.000 0.891 191 L HN -0.102 nan 8.230 nan 0.000 0.431 192 V N 0.217 119.947 119.914 -0.307 0.000 2.332 192 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 192 V C 2.752 178.757 176.094 -0.149 0.000 1.055 192 V CA 2.276 64.459 62.300 -0.194 0.000 1.038 192 V CB -0.744 31.004 31.823 -0.125 0.000 0.651 192 V HN 0.485 nan 8.190 nan 0.000 0.450 193 R N -0.183 120.248 120.500 -0.115 0.000 2.081 193 R HA -0.203 4.137 4.340 -0.002 0.000 0.235 193 R C 2.373 178.622 176.300 -0.085 0.000 1.131 193 R CA 1.727 57.785 56.100 -0.070 0.000 0.960 193 R CB -0.334 29.946 30.300 -0.034 0.000 0.856 193 R HN 0.656 nan 8.270 nan 0.000 0.436 194 E N 1.191 121.330 120.200 -0.101 0.000 2.077 194 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 194 E C 1.919 178.377 176.600 -0.238 0.000 0.989 194 E CA 0.984 57.320 56.400 -0.107 0.000 0.800 194 E CB 0.013 29.703 29.700 -0.017 0.000 0.746 194 E HN 0.266 nan 8.360 nan 0.000 0.452 195 L N 0.190 121.198 121.223 -0.358 0.000 2.141 195 L HA -0.083 4.256 4.340 -0.002 0.000 0.209 195 L C 2.580 179.267 176.870 -0.304 0.000 1.094 195 L CA 0.856 55.360 54.840 -0.560 0.000 0.763 195 L CB -0.366 41.343 42.059 -0.582 0.000 0.908 195 L HN 0.219 nan 8.230 nan 0.000 0.437 196 A N -0.209 122.522 122.820 -0.149 0.000 2.066 196 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 196 A C 2.091 179.659 177.584 -0.026 0.000 1.157 196 A CA 1.798 53.809 52.037 -0.044 0.000 0.670 196 A CB -0.614 18.371 19.000 -0.026 0.000 0.804 196 A HN 0.485 nan 8.150 nan 0.000 0.453 197 T N -2.779 111.741 114.554 -0.058 0.000 3.134 197 T HA 0.300 4.649 4.350 -0.002 0.000 0.260 197 T C 0.353 175.032 174.700 -0.033 0.000 1.027 197 T CA -0.395 61.687 62.100 -0.031 0.000 0.913 197 T CB -0.174 68.678 68.868 -0.027 0.000 1.046 197 T HN 0.280 nan 8.240 nan 0.000 0.553 198 K N 2.334 122.697 120.400 -0.061 0.000 2.350 198 K HA 0.230 4.549 4.320 -0.002 0.000 0.279 198 K C 0.667 177.295 176.600 0.046 0.000 1.027 198 K CA -0.404 55.863 56.287 -0.032 0.000 0.969 198 K CB 0.935 33.368 32.500 -0.111 0.000 0.954 198 K HN 0.256 nan 8.250 nan 0.000 0.474 199 K N 0.000 120.427 120.400 0.045 0.000 2.780 199 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 199 K CA 0.000 56.318 56.287 0.052 0.000 0.838 199 K CB 0.000 32.525 32.500 0.041 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543