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 2qij_1_C DATA FIRST_RESID 1 DATA SEQUENCE FHIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL ST 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.663 175.800 -0.229 0.000 0.967 1 F CA 0.000 57.899 58.000 -0.168 0.000 1.383 1 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 2 H N 3.668 122.717 119.070 -0.036 0.000 2.705 2 H HA 0.659 5.215 4.556 -0.000 0.000 0.291 2 H C -0.426 174.934 175.328 0.052 0.000 1.085 2 H CA -0.247 55.778 56.048 -0.040 0.000 1.357 2 H CB 1.364 31.092 29.762 -0.056 0.000 1.419 2 H HN 0.611 nan 8.280 nan 0.000 0.462 3 I N 2.902 123.582 120.570 0.183 0.000 2.389 3 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 3 I C -0.534 175.648 176.117 0.109 0.000 0.999 3 I CA -0.583 60.803 61.300 0.144 0.000 1.129 3 I CB 1.306 39.399 38.000 0.156 0.000 1.288 3 I HN 0.597 nan 8.210 nan 0.000 0.444 4 D N 9.356 129.808 120.400 0.088 0.000 2.373 4 D HA 0.242 4.882 4.640 -0.000 0.000 0.227 4 D C -1.474 174.842 176.300 0.026 0.000 1.091 4 D CA -2.176 51.868 54.000 0.074 0.000 0.840 4 D CB 1.833 42.687 40.800 0.090 0.000 1.060 4 D HN 0.242 nan 8.370 nan 0.000 0.502 5 P HA -0.183 nan 4.420 nan 0.000 0.220 5 P C 0.622 177.701 177.300 -0.369 0.000 1.144 5 P CA 1.126 64.088 63.100 -0.229 0.000 0.800 5 P CB 0.137 31.589 31.700 -0.413 0.000 0.772 6 Y N -0.434 119.856 120.300 -0.016 0.000 2.497 6 Y HA 0.164 4.714 4.550 -0.000 0.000 0.265 6 Y C 2.645 178.553 175.900 0.013 0.000 1.111 6 Y CA 0.148 58.183 58.100 -0.108 0.000 1.288 6 Y CB -0.530 37.738 38.460 -0.320 0.000 1.082 6 Y HN -0.166 nan 8.280 nan 0.000 0.536 7 K N 1.558 122.042 120.400 0.140 0.000 1.988 7 K HA -0.312 4.008 4.320 -0.000 0.000 0.221 7 K C 2.112 178.763 176.600 0.085 0.000 1.053 7 K CA 2.353 58.698 56.287 0.097 0.000 0.959 7 K CB -0.307 32.231 32.500 0.063 0.000 0.728 7 K HN 0.468 nan 8.250 nan 0.000 0.447 8 E N -0.472 119.752 120.200 0.039 0.000 2.333 8 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 8 E C 0.479 176.957 176.600 -0.203 0.000 1.010 8 E CA 1.112 57.444 56.400 -0.114 0.000 0.841 8 E CB -0.202 29.354 29.700 -0.240 0.000 0.757 8 E HN 0.392 nan 8.360 nan 0.000 0.508 9 F N 0.556 120.548 119.950 0.069 0.000 2.819 9 F HA 0.382 4.909 4.527 -0.000 0.000 0.294 9 F C 1.319 177.244 175.800 0.209 0.000 1.166 9 F CA 0.134 58.237 58.000 0.172 0.000 1.374 9 F CB 0.871 40.074 39.000 0.337 0.000 0.956 9 F HN 0.105 nan 8.300 nan 0.000 0.509 10 G N 0.979 109.914 108.800 0.225 0.000 2.321 10 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.287 10 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.287 10 G C 0.156 175.154 174.900 0.164 0.000 1.018 10 G CA 0.331 45.536 45.100 0.177 0.000 0.855 10 G HN 0.820 nan 8.290 nan 0.000 0.507 11 A N -1.796 121.090 122.820 0.110 0.000 2.533 11 A HA 1.107 5.427 4.320 -0.000 0.000 0.293 11 A C 0.025 177.601 177.584 -0.012 0.000 1.228 11 A CA 0.496 52.530 52.037 -0.005 0.000 0.689 11 A CB 1.463 20.341 19.000 -0.204 0.000 1.303 11 A HN 2.035 nan 8.150 nan 0.000 0.444 12 T N -3.417 111.080 114.554 -0.096 0.000 2.853 12 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 12 T C 0.625 175.242 174.700 -0.138 0.000 1.307 12 T CA 0.250 62.337 62.100 -0.021 0.000 1.019 12 T CB 0.858 69.716 68.868 -0.016 0.000 1.264 12 T HN 1.838 nan 8.240 nan 0.000 0.497 13 V N 0.873 120.802 119.914 0.024 0.000 2.332 13 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 13 V C 2.342 178.387 176.094 -0.081 0.000 1.055 13 V CA 2.751 65.035 62.300 -0.026 0.000 1.038 13 V CB -0.842 31.050 31.823 0.115 0.000 0.651 13 V HN 1.057 nan 8.190 nan 0.000 0.450 14 E N -0.643 119.531 120.200 -0.043 0.000 2.209 14 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 14 E C 2.103 178.673 176.600 -0.051 0.000 0.993 14 E CA 1.750 58.128 56.400 -0.037 0.000 0.819 14 E CB -0.139 29.540 29.700 -0.035 0.000 0.745 14 E HN 0.713 nan 8.360 nan 0.000 0.477 15 L N 0.326 121.494 121.223 -0.092 0.000 2.068 15 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 15 L C 2.324 179.180 176.870 -0.024 0.000 1.076 15 L CA 0.835 55.627 54.840 -0.079 0.000 0.753 15 L CB -0.149 41.855 42.059 -0.092 0.000 0.910 15 L HN 0.165 nan 8.230 nan 0.000 0.439 16 L N -0.271 120.863 121.223 -0.150 0.000 2.263 16 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 16 L C 2.801 179.676 176.870 0.009 0.000 1.111 16 L CA 1.398 56.179 54.840 -0.098 0.000 0.773 16 L CB -0.618 41.196 42.059 -0.408 0.000 0.906 16 L HN 0.581 nan 8.230 nan 0.000 0.439 17 S N 0.141 115.838 115.700 -0.006 0.000 2.353 17 S HA -0.295 4.175 4.470 -0.000 0.000 0.222 17 S C 1.999 176.672 174.600 0.121 0.000 1.035 17 S CA 1.069 59.294 58.200 0.042 0.000 1.025 17 S CB -0.723 62.502 63.200 0.042 0.000 0.902 17 S HN 0.371 nan 8.310 nan 0.000 0.440 18 F N 1.952 121.871 119.950 -0.051 0.000 2.158 18 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 18 F C 0.900 176.633 175.800 -0.112 0.000 1.060 18 F CA 0.785 58.749 58.000 -0.060 0.000 1.284 18 F CB -0.548 38.422 39.000 -0.051 0.000 1.035 18 F HN 0.238 nan 8.300 nan 0.000 0.496 19 L N 2.030 123.183 121.223 -0.116 0.000 2.312 19 L HA 0.256 4.596 4.340 -0.000 0.000 0.281 19 L C -1.863 174.880 176.870 -0.212 0.000 1.070 19 L CA -2.103 52.468 54.840 -0.448 0.000 0.805 19 L CB 0.686 42.219 42.059 -0.876 0.000 1.174 19 L HN -0.202 nan 8.230 nan 0.000 0.434 20 P HA 0.010 nan 4.420 nan 0.000 0.264 20 P C 0.381 177.768 177.300 0.145 0.000 1.193 20 P CA -0.048 63.035 63.100 -0.027 0.000 0.763 20 P CB 0.821 32.516 31.700 -0.009 0.000 0.810 21 S N 3.167 118.967 115.700 0.167 0.000 2.372 21 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 21 S C 1.357 176.122 174.600 0.276 0.000 1.044 21 S CA 1.963 60.294 58.200 0.219 0.000 1.050 21 S CB -1.181 62.067 63.200 0.080 0.000 0.901 21 S HN 0.670 nan 8.310 nan 0.000 0.447 22 D N 1.161 121.658 120.400 0.163 0.000 2.384 22 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 22 D C 1.272 177.638 176.300 0.110 0.000 0.976 22 D CA 0.409 54.481 54.000 0.120 0.000 0.915 22 D CB -0.618 40.230 40.800 0.080 0.000 0.896 22 D HN 0.536 nan 8.370 nan 0.000 0.523 23 F N 0.371 120.272 119.950 -0.082 0.000 2.710 23 F HA 0.253 4.780 4.527 -0.000 0.000 0.298 23 F C -0.066 175.438 175.800 -0.493 0.000 1.137 23 F CA -0.832 56.982 58.000 -0.311 0.000 1.444 23 F CB -0.246 38.432 39.000 -0.536 0.000 1.111 23 F HN -0.293 nan 8.300 nan 0.000 0.580 24 F N 3.154 122.904 119.950 -0.332 0.000 2.389 24 F HA 0.395 4.922 4.527 -0.000 0.000 0.337 24 F C -1.633 173.938 175.800 -0.380 0.000 1.112 24 F CA -2.669 55.016 58.000 -0.524 0.000 1.192 24 F CB -0.414 38.420 39.000 -0.276 0.000 1.185 24 F HN -0.122 nan 8.300 nan 0.000 0.552 25 P HA 0.118 nan 4.420 nan 0.000 0.277 25 P C -0.588 176.694 177.300 -0.030 0.000 1.271 25 P CA -0.678 62.354 63.100 -0.112 0.000 0.795 25 P CB 0.742 32.379 31.700 -0.104 0.000 1.101 26 S N -0.338 115.349 115.700 -0.021 0.000 2.558 26 S HA -0.001 4.469 4.470 -0.000 0.000 0.291 26 S C 1.467 176.061 174.600 -0.010 0.000 1.306 26 S CA -0.414 57.784 58.200 -0.003 0.000 1.056 26 S CB -0.306 62.902 63.200 0.014 0.000 0.836 26 S HN 0.190 nan 8.310 nan 0.000 0.504 27 V N 4.887 124.783 119.914 -0.029 0.000 2.252 27 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 27 V C 2.801 178.909 176.094 0.024 0.000 1.056 27 V CA 2.479 64.739 62.300 -0.065 0.000 1.022 27 V CB -1.098 30.584 31.823 -0.234 0.000 0.641 27 V HN 0.916 nan 8.190 nan 0.000 0.445 28 R N 0.655 121.195 120.500 0.066 0.000 2.196 28 R HA -0.202 4.138 4.340 -0.000 0.000 0.227 28 R C 1.995 178.330 176.300 0.057 0.000 1.108 28 R CA 2.358 58.509 56.100 0.085 0.000 0.884 28 R CB -1.402 28.945 30.300 0.077 0.000 0.839 28 R HN 0.575 nan 8.270 nan 0.000 0.431 29 D N 0.114 120.536 120.400 0.037 0.000 2.549 29 D HA -0.266 4.374 4.640 -0.000 0.000 0.199 29 D C 1.998 178.312 176.300 0.024 0.000 1.034 29 D CA 1.933 55.947 54.000 0.024 0.000 0.880 29 D CB -0.599 40.206 40.800 0.009 0.000 1.044 29 D HN 0.146 nan 8.370 nan 0.000 0.469 30 L N -0.021 121.208 121.223 0.011 0.000 1.991 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.221 30 L C 2.627 179.503 176.870 0.008 0.000 1.079 30 L CA 1.380 56.217 54.840 -0.006 0.000 0.778 30 L CB -1.107 40.913 42.059 -0.065 0.000 0.893 30 L HN 0.178 nan 8.230 nan 0.000 0.437 31 L N -0.019 121.229 121.223 0.042 0.000 1.956 31 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 31 L C 2.486 179.403 176.870 0.078 0.000 1.073 31 L CA 1.821 56.717 54.840 0.094 0.000 0.762 31 L CB -1.644 40.510 42.059 0.158 0.000 0.889 31 L HN 0.367 nan 8.230 nan 0.000 0.433 32 D N -0.694 119.747 120.400 0.069 0.000 2.149 32 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 32 D C 1.857 178.185 176.300 0.047 0.000 1.001 32 D CA 2.187 56.220 54.000 0.055 0.000 0.849 32 D CB 0.036 40.863 40.800 0.044 0.000 0.939 32 D HN 0.433 nan 8.370 nan 0.000 0.449 33 T N 0.935 115.513 114.554 0.041 0.000 2.821 33 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 33 T C 2.140 176.895 174.700 0.091 0.000 1.046 33 T CA 1.154 63.280 62.100 0.043 0.000 1.139 33 T CB -0.169 68.716 68.868 0.028 0.000 0.871 33 T HN 0.191 nan 8.240 nan 0.000 0.454 34 A N 1.827 124.702 122.820 0.093 0.000 1.877 34 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 34 A C 2.709 180.399 177.584 0.176 0.000 1.186 34 A CA 1.824 53.955 52.037 0.157 0.000 0.620 34 A CB -1.254 17.778 19.000 0.053 0.000 0.822 34 A HN 0.514 nan 8.150 nan 0.000 0.443 35 A N -0.192 122.690 122.820 0.103 0.000 1.940 35 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 35 A C 2.489 180.096 177.584 0.039 0.000 1.176 35 A CA 2.139 54.222 52.037 0.077 0.000 0.631 35 A CB -1.019 18.020 19.000 0.065 0.000 0.814 35 A HN 1.104 nan 8.150 nan 0.000 0.446 36 A N -0.151 122.685 122.820 0.026 0.000 1.883 36 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 36 A C 1.596 179.123 177.584 -0.095 0.000 1.186 36 A CA 1.686 53.710 52.037 -0.022 0.000 0.624 36 A CB -0.516 18.475 19.000 -0.016 0.000 0.822 36 A HN 0.786 nan 8.150 nan 0.000 0.444 37 L N -4.549 116.579 121.223 -0.158 0.000 3.289 37 L HA 0.467 4.807 4.340 -0.000 0.000 0.291 37 L C 0.111 176.394 176.870 -0.978 0.000 1.279 37 L CA -0.129 54.410 54.840 -0.501 0.000 1.025 37 L CB 0.176 41.871 42.059 -0.607 0.000 1.413 37 L HN 0.285 nan 8.230 nan 0.000 0.593 38 Y N -1.740 118.549 120.300 -0.018 0.000 2.831 38 Y HA 0.164 4.714 4.550 -0.000 0.000 0.296 38 Y C 2.069 177.991 175.900 0.036 0.000 0.958 38 Y CA -0.748 57.359 58.100 0.012 0.000 1.179 38 Y CB 0.174 38.615 38.460 -0.032 0.000 1.436 38 Y HN -0.008 nan 8.280 nan 0.000 0.588 39 R N 1.633 122.203 120.500 0.117 0.000 2.222 39 R HA -0.264 4.076 4.340 -0.000 0.000 0.235 39 R C 1.277 177.628 176.300 0.085 0.000 1.112 39 R CA 2.953 59.106 56.100 0.088 0.000 0.897 39 R CB -0.551 29.776 30.300 0.047 0.000 0.882 39 R HN 0.201 nan 8.270 nan 0.000 0.429 40 D N -0.391 120.040 120.400 0.051 0.000 2.723 40 D HA -0.346 4.294 4.640 -0.000 0.000 0.208 40 D C 1.734 178.073 176.300 0.064 0.000 1.050 40 D CA 2.453 56.477 54.000 0.039 0.000 0.893 40 D CB -0.936 39.872 40.800 0.014 0.000 1.062 40 D HN 0.556 nan 8.370 nan 0.000 0.478 41 A N 0.526 123.408 122.820 0.104 0.000 1.859 41 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 41 A C 2.640 180.316 177.584 0.154 0.000 1.198 41 A CA 1.912 54.025 52.037 0.126 0.000 0.629 41 A CB -1.030 18.124 19.000 0.256 0.000 0.830 41 A HN 0.316 nan 8.150 nan 0.000 0.446 42 L N -0.447 120.907 121.223 0.218 0.000 2.021 42 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 42 L C 2.690 179.619 176.870 0.099 0.000 1.074 42 L CA 1.933 56.876 54.840 0.171 0.000 0.760 42 L CB -0.914 41.231 42.059 0.143 0.000 0.889 42 L HN 0.494 nan 8.230 nan 0.000 0.433 43 E N 0.056 120.303 120.200 0.079 0.000 2.110 43 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 43 E C 1.339 177.955 176.600 0.027 0.000 0.988 43 E CA 0.798 57.226 56.400 0.047 0.000 0.804 43 E CB -0.226 29.498 29.700 0.040 0.000 0.745 43 E HN 0.472 nan 8.360 nan 0.000 0.458 44 S N 2.295 118.011 115.700 0.026 0.000 2.525 44 S HA -0.081 4.389 4.470 -0.000 0.000 0.282 44 S C -1.363 173.224 174.600 -0.022 0.000 1.324 44 S CA -0.449 57.752 58.200 0.001 0.000 1.025 44 S CB 0.673 63.869 63.200 -0.007 0.000 0.820 44 S HN -0.063 nan 8.310 nan 0.000 0.514 45 P HA 0.257 nan 4.420 nan 0.000 0.255 45 P C -0.720 176.515 177.300 -0.109 0.000 1.248 45 P CA 0.253 63.315 63.100 -0.064 0.000 0.807 45 P CB -0.026 31.646 31.700 -0.047 0.000 1.150 46 E N 0.121 120.271 120.200 -0.082 0.000 2.199 46 E HA 0.194 4.544 4.350 -0.000 0.000 0.265 46 E C -0.102 176.484 176.600 -0.023 0.000 0.882 46 E CA -0.702 55.646 56.400 -0.087 0.000 0.759 46 E CB 0.399 30.113 29.700 0.023 0.000 1.148 46 E HN 0.301 nan 8.360 nan 0.000 0.412 47 H N 1.246 120.305 119.070 -0.018 0.000 3.094 47 H HA -0.030 4.526 4.556 -0.000 0.000 0.320 47 H C -0.052 175.239 175.328 -0.062 0.000 1.000 47 H CA -0.361 55.681 56.048 -0.010 0.000 1.413 47 H CB 0.388 30.159 29.762 0.014 0.000 1.405 47 H HN 0.541 nan 8.280 nan 0.000 0.586 48 C N 2.271 121.558 119.300 -0.022 0.000 2.799 48 C HA 0.153 4.613 4.460 -0.000 0.000 0.267 48 C C 0.873 175.822 174.990 -0.069 0.000 1.257 48 C CA 0.583 59.467 59.018 -0.223 0.000 1.702 48 C CB -1.095 26.178 27.740 -0.779 0.000 1.934 48 C HN 0.944 nan 8.230 nan 0.000 0.594 49 S N -1.290 114.479 115.700 0.115 0.000 2.735 49 S HA 0.137 4.607 4.470 -0.000 0.000 0.279 49 S C -2.731 172.011 174.600 0.237 0.000 0.989 49 S CA -0.476 57.847 58.200 0.205 0.000 0.883 49 S CB 0.174 63.590 63.200 0.359 0.000 1.117 49 S HN -0.161 nan 8.310 nan 0.000 0.458 50 P HA -0.205 nan 4.420 nan 0.000 0.217 50 P C 1.293 178.795 177.300 0.338 0.000 1.151 50 P CA 1.656 64.838 63.100 0.135 0.000 0.849 50 P CB -0.423 31.178 31.700 -0.164 0.000 0.787 51 H N -0.654 118.671 119.070 0.426 0.000 2.256 51 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 51 H C 2.326 177.523 175.328 -0.219 0.000 1.071 51 H CA 1.828 57.880 56.048 0.006 0.000 1.280 51 H CB -1.105 28.655 29.762 -0.003 0.000 1.370 51 H HN 0.278 nan 8.280 nan 0.000 0.490 52 H N -0.004 119.098 119.070 0.052 0.000 2.255 52 H HA -0.162 4.394 4.556 -0.000 0.000 0.290 52 H C 2.427 177.736 175.328 -0.033 0.000 1.087 52 H CA 2.478 58.514 56.048 -0.018 0.000 1.213 52 H CB -0.628 29.160 29.762 0.044 0.000 1.349 52 H HN 0.261 nan 8.280 nan 0.000 0.487 53 T N 0.461 115.115 114.554 0.167 0.000 2.565 53 T HA -0.331 4.019 4.350 -0.000 0.000 0.265 53 T C 2.291 176.998 174.700 0.012 0.000 1.082 53 T CA 1.922 64.086 62.100 0.105 0.000 1.173 53 T CB -0.895 68.052 68.868 0.131 0.000 0.864 53 T HN 0.558 nan 8.240 nan 0.000 0.425 54 A N 1.212 123.997 122.820 -0.059 0.000 1.859 54 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 54 A C 2.348 179.810 177.584 -0.203 0.000 1.198 54 A CA 2.136 54.075 52.037 -0.164 0.000 0.629 54 A CB -1.212 17.541 19.000 -0.412 0.000 0.830 54 A HN 0.497 nan 8.150 nan 0.000 0.446 55 L N -0.642 120.357 121.223 -0.373 0.000 2.021 55 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 55 L C 2.662 179.493 176.870 -0.066 0.000 1.074 55 L CA 2.364 57.067 54.840 -0.228 0.000 0.760 55 L CB -0.350 41.528 42.059 -0.301 0.000 0.889 55 L HN 0.416 nan 8.230 nan 0.000 0.433 56 R N -0.902 119.579 120.500 -0.031 0.000 2.127 56 R HA -0.215 4.125 4.340 -0.000 0.000 0.228 56 R C 2.329 178.671 176.300 0.069 0.000 1.125 56 R CA 2.303 58.426 56.100 0.040 0.000 0.904 56 R CB -0.646 29.687 30.300 0.056 0.000 0.831 56 R HN 0.534 nan 8.270 nan 0.000 0.431 57 Q N -0.081 119.754 119.800 0.057 0.000 2.096 57 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 57 Q C 2.180 178.258 176.000 0.130 0.000 0.993 57 Q CA 1.939 57.789 55.803 0.078 0.000 0.862 57 Q CB -0.485 28.289 28.738 0.059 0.000 0.915 57 Q HN 0.425 nan 8.270 nan 0.000 0.416 58 A N 0.974 123.874 122.820 0.132 0.000 1.892 58 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 58 A C 2.201 180.090 177.584 0.509 0.000 1.188 58 A CA 1.611 53.801 52.037 0.256 0.000 0.631 58 A CB -0.809 18.267 19.000 0.127 0.000 0.822 58 A HN 0.297 nan 8.150 nan 0.000 0.447 59 I N -0.233 120.563 120.570 0.377 0.000 2.151 59 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 59 I C 2.404 178.731 176.117 0.350 0.000 1.080 59 I CA 1.409 62.988 61.300 0.465 0.000 1.339 59 I CB -0.242 37.912 38.000 0.257 0.000 1.039 59 I HN 0.321 nan 8.210 nan 0.000 0.409 60 L N -0.849 120.506 121.223 0.220 0.000 2.083 60 L HA -0.278 4.062 4.340 -0.000 0.000 0.209 60 L C 2.726 179.663 176.870 0.111 0.000 1.083 60 L CA 1.010 55.932 54.840 0.136 0.000 0.752 60 L CB -0.693 41.420 42.059 0.091 0.000 0.899 60 L HN 0.493 nan 8.230 nan 0.000 0.433 61 C N -0.072 119.326 119.300 0.163 0.000 2.453 61 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 61 C C 2.767 177.792 174.990 0.060 0.000 1.262 61 C CA 0.370 59.458 59.018 0.117 0.000 1.718 61 C CB -1.040 26.807 27.740 0.177 0.000 2.031 61 C HN 0.788 nan 8.230 nan 0.000 0.480 62 W N 1.482 122.652 121.300 -0.216 0.000 2.305 62 W HA -0.110 4.550 4.660 -0.000 0.000 0.308 62 W C 2.035 178.326 176.519 -0.380 0.000 1.226 62 W CA 1.639 58.584 57.345 -0.666 0.000 1.253 62 W CB -0.838 27.478 29.460 -1.906 0.000 1.146 62 W HN 0.504 nan 8.180 nan 0.000 0.507 63 G N 0.827 109.514 108.800 -0.187 0.000 2.514 63 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 63 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 63 G C 1.088 175.820 174.900 -0.279 0.000 1.198 63 G CA 1.538 46.498 45.100 -0.233 0.000 0.780 63 G HN 0.206 nan 8.290 nan 0.000 0.565 64 D N 0.241 120.533 120.400 -0.180 0.000 2.190 64 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 64 D C 2.529 178.689 176.300 -0.234 0.000 0.992 64 D CA 0.392 54.294 54.000 -0.163 0.000 0.854 64 D CB -0.149 40.590 40.800 -0.102 0.000 0.936 64 D HN 0.246 nan 8.370 nan 0.000 0.462 65 L N -0.343 120.667 121.223 -0.354 0.000 2.044 65 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 65 L C 2.182 178.766 176.870 -0.476 0.000 1.075 65 L CA 0.779 55.371 54.840 -0.414 0.000 0.747 65 L CB -0.429 41.293 42.059 -0.561 0.000 0.903 65 L HN 0.085 nan 8.230 nan 0.000 0.435 66 M N -0.453 118.729 119.600 -0.696 0.000 2.267 66 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 66 M C 2.184 178.330 176.300 -0.257 0.000 1.063 66 M CA 1.605 56.592 55.300 -0.521 0.000 1.090 66 M CB -1.410 30.863 32.600 -0.545 0.000 1.392 66 M HN 0.172 nan 8.290 nan 0.000 0.422 67 T N 0.545 114.968 114.554 -0.219 0.000 2.706 67 T HA -0.055 4.295 4.350 -0.000 0.000 0.255 67 T C 1.787 176.451 174.700 -0.060 0.000 1.048 67 T CA 1.250 63.287 62.100 -0.106 0.000 1.153 67 T CB -0.484 68.325 68.868 -0.099 0.000 0.865 67 T HN 0.415 nan 8.240 nan 0.000 0.414 68 L N 1.741 122.897 121.223 -0.112 0.000 2.085 68 L HA -0.242 4.098 4.340 -0.000 0.000 0.218 68 L C 2.416 179.310 176.870 0.040 0.000 1.080 68 L CA 2.435 57.220 54.840 -0.091 0.000 0.776 68 L CB -0.939 41.042 42.059 -0.131 0.000 0.891 68 L HN 0.252 nan 8.230 nan 0.000 0.437 69 A N -1.154 121.648 122.820 -0.029 0.000 1.849 69 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 69 A C 2.274 179.897 177.584 0.065 0.000 1.202 69 A CA 2.792 54.828 52.037 -0.002 0.000 0.629 69 A CB -1.503 17.437 19.000 -0.100 0.000 0.834 69 A HN 0.575 nan 8.150 nan 0.000 0.447 70 T N -1.582 112.998 114.554 0.042 0.000 2.529 70 T HA -0.265 4.085 4.350 -0.000 0.000 0.261 70 T C 1.435 176.220 174.700 0.141 0.000 1.110 70 T CA 1.931 64.069 62.100 0.064 0.000 1.192 70 T CB -0.600 68.294 68.868 0.042 0.000 0.864 70 T HN 0.734 nan 8.240 nan 0.000 0.407 71 W N 1.377 122.650 121.300 -0.045 0.000 2.285 71 W HA -0.251 4.409 4.660 -0.000 0.000 0.290 71 W C 1.846 178.349 176.519 -0.028 0.000 1.217 71 W CA 0.973 58.298 57.345 -0.034 0.000 1.207 71 W CB -0.523 28.916 29.460 -0.035 0.000 1.136 71 W HN 0.025 nan 8.180 nan 0.000 0.546 72 V N 1.076 121.259 119.914 0.448 0.000 2.229 72 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 72 V C 2.516 178.567 176.094 -0.070 0.000 1.042 72 V CA 2.335 64.773 62.300 0.231 0.000 1.000 72 V CB -1.631 30.361 31.823 0.282 0.000 0.637 72 V HN 0.379 nan 8.190 nan 0.000 0.446 73 G N -1.676 107.118 108.800 -0.011 0.000 2.527 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 73 G C 1.454 176.288 174.900 -0.109 0.000 1.117 73 G CA 1.449 46.520 45.100 -0.049 0.000 0.759 73 G HN 0.491 nan 8.290 nan 0.000 0.556 74 T N -1.419 113.030 114.554 -0.175 0.000 3.134 74 T HA 0.234 4.584 4.350 -0.000 0.000 0.260 74 T C 1.161 175.626 174.700 -0.391 0.000 1.027 74 T CA -0.062 61.907 62.100 -0.218 0.000 0.913 74 T CB -0.205 68.573 68.868 -0.151 0.000 1.046 74 T HN 0.200 nan 8.240 nan 0.000 0.553 75 N N 0.050 118.436 118.700 -0.523 0.000 1.938 75 N HA 0.244 4.984 4.740 -0.000 0.000 0.225 75 N C -0.842 174.395 175.510 -0.455 0.000 1.400 75 N CA -0.112 52.549 53.050 -0.649 0.000 0.772 75 N CB 0.992 38.652 38.487 -1.379 0.000 1.124 75 N HN 0.355 nan 8.380 nan 0.000 0.513 76 L N 1.706 122.734 121.223 -0.324 0.000 2.329 76 L HA 0.390 4.730 4.340 -0.000 0.000 0.279 76 L C 1.200 178.000 176.870 -0.117 0.000 1.014 76 L CA -0.466 54.267 54.840 -0.179 0.000 0.814 76 L CB 1.936 43.929 42.059 -0.109 0.000 1.257 76 L HN -0.060 nan 8.230 nan 0.000 0.424 77 E N 0.689 120.839 120.200 -0.082 0.000 2.075 77 E HA -0.038 4.311 4.350 -0.000 0.000 0.193 77 E C 0.102 176.680 176.600 -0.038 0.000 0.950 77 E CA -0.041 56.324 56.400 -0.058 0.000 0.859 77 E CB -0.178 29.491 29.700 -0.051 0.000 0.846 77 E HN 0.571 nan 8.360 nan 0.000 0.467 78 D N 3.915 124.298 120.400 -0.028 0.000 2.536 78 D HA -0.058 4.582 4.640 -0.000 0.000 0.260 78 D C -1.416 174.877 176.300 -0.012 0.000 1.270 78 D CA -1.089 52.902 54.000 -0.015 0.000 0.934 78 D CB 0.919 41.714 40.800 -0.009 0.000 1.129 78 D HN -0.081 nan 8.370 nan 0.000 0.533 79 P HA -0.114 nan 4.420 nan 0.000 0.218 79 P C 1.144 178.447 177.300 0.005 0.000 1.152 79 P CA 1.045 64.142 63.100 -0.005 0.000 0.826 79 P CB 0.082 31.779 31.700 -0.006 0.000 0.790 80 A N 1.306 124.130 122.820 0.006 0.000 1.873 80 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 80 A C 2.590 180.184 177.584 0.016 0.000 1.193 80 A CA 3.136 55.180 52.037 0.012 0.000 0.629 80 A CB -1.690 17.316 19.000 0.009 0.000 0.826 80 A HN 0.416 nan 8.150 nan 0.000 0.447 81 S N -0.573 115.134 115.700 0.011 0.000 2.357 81 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 81 S C 2.131 176.745 174.600 0.023 0.000 1.031 81 S CA 1.227 59.436 58.200 0.015 0.000 0.982 81 S CB -0.515 62.691 63.200 0.010 0.000 0.853 81 S HN 0.538 nan 8.310 nan 0.000 0.458 82 R N 1.785 122.294 120.500 0.015 0.000 2.117 82 R HA -0.140 4.200 4.340 -0.000 0.000 0.243 82 R C 1.159 177.479 176.300 0.034 0.000 1.143 82 R CA 2.180 58.291 56.100 0.018 0.000 0.968 82 R CB -1.298 28.997 30.300 -0.008 0.000 0.863 82 R HN 0.447 nan 8.270 nan 0.000 0.444 83 D N 0.473 120.891 120.400 0.030 0.000 2.162 83 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 83 D C 2.156 178.490 176.300 0.058 0.000 0.967 83 D CA 0.612 54.636 54.000 0.040 0.000 0.840 83 D CB -0.183 40.636 40.800 0.031 0.000 0.972 83 D HN 0.173 nan 8.370 nan 0.000 0.482 84 L N 0.318 121.572 121.223 0.052 0.000 1.991 84 L HA -0.253 4.087 4.340 -0.000 0.000 0.221 84 L C 2.525 179.454 176.870 0.099 0.000 1.079 84 L CA 1.117 55.995 54.840 0.064 0.000 0.778 84 L CB -0.736 41.344 42.059 0.036 0.000 0.893 84 L HN -0.038 nan 8.230 nan 0.000 0.437 85 V N -0.441 119.524 119.914 0.084 0.000 2.214 85 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 85 V C 2.340 178.520 176.094 0.143 0.000 1.051 85 V CA 2.041 64.410 62.300 0.116 0.000 1.003 85 V CB -0.366 31.517 31.823 0.101 0.000 0.635 85 V HN 0.251 nan 8.190 nan 0.000 0.447 86 V N 0.987 120.960 119.914 0.099 0.000 2.736 86 V HA -0.265 3.855 4.120 -0.000 0.000 0.262 86 V C 2.359 178.499 176.094 0.078 0.000 1.114 86 V CA 2.255 64.600 62.300 0.074 0.000 1.133 86 V CB -1.194 30.660 31.823 0.052 0.000 0.703 86 V HN 0.796 nan 8.190 nan 0.000 0.495 87 S N -1.194 114.570 115.700 0.108 0.000 2.517 87 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 87 S C 1.899 176.573 174.600 0.124 0.000 1.060 87 S CA 0.706 58.968 58.200 0.103 0.000 0.937 87 S CB -0.753 62.504 63.200 0.096 0.000 0.840 87 S HN 0.488 nan 8.310 nan 0.000 0.546 88 Y N 3.177 123.504 120.300 0.046 0.000 2.132 88 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 88 Y C 2.089 178.027 175.900 0.064 0.000 1.193 88 Y CA 1.870 60.001 58.100 0.052 0.000 1.157 88 Y CB -0.872 37.613 38.460 0.041 0.000 0.966 88 Y HN 0.141 nan 8.280 nan 0.000 0.511 89 V N 1.322 121.280 119.914 0.074 0.000 2.220 89 V HA -0.387 3.733 4.120 -0.000 0.000 0.246 89 V C 1.991 178.076 176.094 -0.015 0.000 1.049 89 V CA 2.511 64.792 62.300 -0.032 0.000 1.003 89 V CB -0.774 31.038 31.823 -0.018 0.000 0.634 89 V HN 0.532 nan 8.190 nan 0.000 0.444 90 N N -0.984 117.745 118.700 0.049 0.000 2.609 90 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 90 N C 1.157 176.741 175.510 0.124 0.000 1.157 90 N CA 1.103 54.242 53.050 0.148 0.000 0.918 90 N CB 0.215 38.774 38.487 0.119 0.000 0.978 90 N HN 0.541 nan 8.380 nan 0.000 0.448 91 T N -0.263 114.308 114.554 0.029 0.000 3.330 91 T HA 0.080 4.430 4.350 -0.000 0.000 0.185 91 T C 1.320 175.984 174.700 -0.060 0.000 0.874 91 T CA -0.231 61.871 62.100 0.004 0.000 1.268 91 T CB -0.189 68.687 68.868 0.013 0.000 1.866 91 T HN 0.133 nan 8.240 nan 0.000 0.395 92 N N 1.429 120.032 118.700 -0.162 0.000 2.247 92 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 92 N C 1.765 177.158 175.510 -0.195 0.000 1.009 92 N CA 1.075 54.011 53.050 -0.189 0.000 0.872 92 N CB -0.178 38.156 38.487 -0.254 0.000 0.980 92 N HN 0.117 nan 8.380 nan 0.000 0.436 93 V N 0.861 120.624 119.914 -0.251 0.000 2.341 93 V HA -0.013 4.107 4.120 -0.000 0.000 0.240 93 V C 2.657 178.830 176.094 0.131 0.000 1.035 93 V CA 1.690 63.959 62.300 -0.052 0.000 1.033 93 V CB -1.158 30.643 31.823 -0.036 0.000 0.678 93 V HN 0.273 nan 8.190 nan 0.000 0.464 94 G N 0.720 109.655 108.800 0.225 0.000 2.556 94 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.220 94 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.220 94 G C 1.662 176.559 174.900 -0.006 0.000 1.156 94 G CA 1.711 46.873 45.100 0.103 0.000 0.766 94 G HN 0.471 nan 8.290 nan 0.000 0.583 95 L N 0.327 121.540 121.223 -0.017 0.000 2.021 95 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 95 L C 2.796 179.594 176.870 -0.120 0.000 1.074 95 L CA 2.659 57.452 54.840 -0.079 0.000 0.760 95 L CB -0.347 41.670 42.059 -0.070 0.000 0.889 95 L HN 0.227 nan 8.230 nan 0.000 0.433 96 K N -0.989 119.387 120.400 -0.040 0.000 1.973 96 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 96 K C 2.017 178.622 176.600 0.009 0.000 1.047 96 K CA 1.838 58.117 56.287 -0.014 0.000 0.937 96 K CB -0.621 31.914 32.500 0.058 0.000 0.721 96 K HN 0.290 nan 8.250 nan 0.000 0.440 97 F N 2.385 122.286 119.950 -0.081 0.000 2.271 97 F HA -0.267 4.260 4.527 -0.000 0.000 0.302 97 F C 2.019 177.698 175.800 -0.201 0.000 1.063 97 F CA 1.436 59.350 58.000 -0.143 0.000 1.362 97 F CB 0.065 38.889 39.000 -0.293 0.000 1.060 97 F HN -0.019 nan 8.300 nan 0.000 0.521 98 R N -0.190 120.200 120.500 -0.184 0.000 2.055 98 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 98 R C 2.235 178.438 176.300 -0.162 0.000 1.143 98 R CA 1.883 57.860 56.100 -0.206 0.000 0.945 98 R CB -0.593 29.623 30.300 -0.140 0.000 0.841 98 R HN 0.383 nan 8.270 nan 0.000 0.429 99 Q N 0.561 120.171 119.800 -0.316 0.000 2.050 99 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 99 Q C 2.144 178.239 176.000 0.158 0.000 0.980 99 Q CA 1.229 56.869 55.803 -0.272 0.000 0.840 99 Q CB -0.258 28.117 28.738 -0.605 0.000 0.898 99 Q HN 0.133 nan 8.270 nan 0.000 0.424 100 L N 0.743 122.018 121.223 0.086 0.000 2.013 100 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 100 L C 1.970 178.862 176.870 0.035 0.000 1.073 100 L CA 1.710 56.626 54.840 0.126 0.000 0.753 100 L CB -0.425 41.633 42.059 -0.002 0.000 0.890 100 L HN 0.253 nan 8.230 nan 0.000 0.432 101 L N -2.275 118.823 121.223 -0.208 0.000 2.191 101 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 101 L C 2.302 179.165 176.870 -0.011 0.000 1.103 101 L CA 1.449 56.142 54.840 -0.245 0.000 0.769 101 L CB -0.587 41.133 42.059 -0.565 0.000 0.908 101 L HN 0.570 nan 8.230 nan 0.000 0.438 102 W N 0.177 121.446 121.300 -0.052 0.000 2.443 102 W HA -0.215 4.445 4.660 -0.000 0.000 0.296 102 W C 2.362 178.905 176.519 0.040 0.000 1.202 102 W CA 0.713 58.084 57.345 0.042 0.000 1.312 102 W CB -0.318 29.296 29.460 0.258 0.000 1.120 102 W HN 0.070 nan 8.180 nan 0.000 0.536 103 F N 0.521 120.572 119.950 0.168 0.000 2.171 103 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 103 F C 2.452 178.031 175.800 -0.368 0.000 1.090 103 F CA 2.408 60.306 58.000 -0.169 0.000 1.293 103 F CB -0.669 38.362 39.000 0.051 0.000 1.013 103 F HN -0.083 nan 8.300 nan 0.000 0.486 104 H N -0.134 118.781 119.070 -0.257 0.000 2.329 104 H HA 0.063 4.619 4.556 -0.000 0.000 0.306 104 H C 2.590 177.589 175.328 -0.548 0.000 1.062 104 H CA 1.830 57.651 56.048 -0.378 0.000 1.364 104 H CB -0.704 28.921 29.762 -0.228 0.000 1.409 104 H HN 0.280 nan 8.280 nan 0.000 0.519 105 I N 0.360 120.716 120.570 -0.355 0.000 2.264 105 I HA -0.267 3.902 4.170 -0.000 0.000 0.248 105 I C 2.460 178.250 176.117 -0.545 0.000 1.111 105 I CA 1.055 62.069 61.300 -0.477 0.000 1.382 105 I CB -0.152 37.670 38.000 -0.295 0.000 1.060 105 I HN 0.069 nan 8.210 nan 0.000 0.418 106 S N -0.495 114.818 115.700 -0.645 0.000 2.383 106 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 106 S C 2.153 176.363 174.600 -0.650 0.000 1.026 106 S CA 1.161 58.924 58.200 -0.729 0.000 0.981 106 S CB -0.265 62.223 63.200 -1.186 0.000 0.818 106 S HN 0.495 nan 8.310 nan 0.000 0.472 107 C N 1.157 120.013 119.300 -0.741 0.000 2.462 107 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 107 C C 2.465 177.104 174.990 -0.585 0.000 1.253 107 C CA 0.408 59.019 59.018 -0.679 0.000 1.713 107 C CB -1.407 25.780 27.740 -0.921 0.000 2.049 107 C HN 0.537 nan 8.230 nan 0.000 0.477 108 L N 0.088 120.919 121.223 -0.653 0.000 2.189 108 L HA -0.188 4.152 4.340 -0.000 0.000 0.214 108 L C 2.501 179.186 176.870 -0.309 0.000 1.097 108 L CA 1.624 56.169 54.840 -0.492 0.000 0.764 108 L CB -0.883 40.730 42.059 -0.742 0.000 0.900 108 L HN 0.492 nan 8.230 nan 0.000 0.436 109 T N -1.416 112.861 114.554 -0.462 0.000 2.983 109 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 109 T C 1.209 175.487 174.700 -0.704 0.000 1.037 109 T CA 0.876 62.611 62.100 -0.609 0.000 1.142 109 T CB 0.100 68.375 68.868 -0.988 0.000 0.876 109 T HN 0.142 nan 8.240 nan 0.000 0.455 110 F N 0.420 120.253 119.950 -0.194 0.000 2.740 110 F HA 0.517 5.044 4.527 -0.000 0.000 0.304 110 F C 1.240 176.957 175.800 -0.137 0.000 1.098 110 F CA -0.220 57.689 58.000 -0.151 0.000 1.258 110 F CB 0.466 39.366 39.000 -0.168 0.000 1.061 110 F HN 0.182 nan 8.300 nan 0.000 0.598 111 G N 1.145 109.921 108.800 -0.040 0.000 3.438 111 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.684 111 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.684 111 G C 0.434 175.309 174.900 -0.043 0.000 1.192 111 G CA -0.716 44.351 45.100 -0.054 0.000 1.013 111 G HN -0.037 nan 8.290 nan 0.000 0.530 112 R N 0.591 121.055 120.500 -0.060 0.000 2.261 112 R HA -0.267 4.073 4.340 -0.000 0.000 0.241 112 R C 2.320 178.681 176.300 0.102 0.000 1.113 112 R CA 2.528 58.662 56.100 0.058 0.000 0.908 112 R CB -0.480 29.959 30.300 0.232 0.000 0.938 112 R HN 0.712 nan 8.270 nan 0.000 0.427 113 E N -0.234 120.027 120.200 0.103 0.000 2.037 113 E HA -0.184 4.166 4.350 -0.000 0.000 0.214 113 E C 2.046 178.704 176.600 0.098 0.000 1.041 113 E CA 2.356 58.817 56.400 0.102 0.000 0.872 113 E CB -0.911 28.837 29.700 0.079 0.000 0.785 113 E HN 0.501 nan 8.360 nan 0.000 0.476 114 T N 1.027 115.626 114.554 0.075 0.000 2.592 114 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 114 T C 2.133 176.898 174.700 0.108 0.000 1.060 114 T CA 2.193 64.339 62.100 0.076 0.000 1.167 114 T CB -0.976 67.921 68.868 0.049 0.000 0.863 114 T HN 0.004 nan 8.240 nan 0.000 0.431 115 V N 1.930 121.874 119.914 0.051 0.000 2.231 115 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 115 V C 2.637 178.862 176.094 0.219 0.000 1.058 115 V CA 1.965 64.282 62.300 0.028 0.000 1.022 115 V CB -0.911 30.777 31.823 -0.226 0.000 0.640 115 V HN 0.443 nan 8.190 nan 0.000 0.445 116 L N -0.628 120.729 121.223 0.223 0.000 1.955 116 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 116 L C 2.581 179.586 176.870 0.224 0.000 1.072 116 L CA 2.148 57.144 54.840 0.261 0.000 0.755 116 L CB -1.020 41.173 42.059 0.223 0.000 0.888 116 L HN 0.370 nan 8.230 nan 0.000 0.432 117 E N -0.605 119.702 120.200 0.178 0.000 2.108 117 E HA -0.335 4.015 4.350 -0.000 0.000 0.203 117 E C 2.041 178.761 176.600 0.200 0.000 1.022 117 E CA 2.224 58.717 56.400 0.155 0.000 0.823 117 E CB -0.421 29.351 29.700 0.121 0.000 0.744 117 E HN 0.435 nan 8.360 nan 0.000 0.456 118 Y N 1.374 121.745 120.300 0.119 0.000 2.070 118 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 118 Y C 2.146 178.174 175.900 0.212 0.000 1.148 118 Y CA 1.695 59.887 58.100 0.153 0.000 1.125 118 Y CB -0.515 38.049 38.460 0.174 0.000 0.975 118 Y HN -0.054 nan 8.280 nan 0.000 0.492 119 L N -1.105 120.341 121.223 0.373 0.000 1.965 119 L HA -0.361 3.979 4.340 -0.000 0.000 0.226 119 L C 2.454 179.442 176.870 0.197 0.000 1.083 119 L CA 1.955 56.952 54.840 0.261 0.000 0.790 119 L CB -1.304 40.957 42.059 0.336 0.000 0.898 119 L HN 0.123 nan 8.230 nan 0.000 0.439 120 V N -0.893 119.137 119.914 0.194 0.000 2.252 120 V HA -0.381 3.739 4.120 -0.000 0.000 0.249 120 V C 2.679 178.914 176.094 0.235 0.000 1.056 120 V CA 2.087 64.519 62.300 0.220 0.000 1.022 120 V CB -0.456 31.426 31.823 0.099 0.000 0.641 120 V HN 0.530 nan 8.190 nan 0.000 0.445 121 S N -1.001 114.765 115.700 0.111 0.000 2.427 121 S HA -0.310 4.160 4.470 -0.000 0.000 0.231 121 S C 1.813 176.447 174.600 0.057 0.000 1.045 121 S CA 2.588 60.821 58.200 0.056 0.000 1.154 121 S CB -0.570 62.617 63.200 -0.022 0.000 1.093 121 S HN 0.514 nan 8.310 nan 0.000 0.422 122 F N 2.091 121.835 119.950 -0.344 0.000 2.015 122 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 122 F C 2.458 178.148 175.800 -0.183 0.000 1.141 122 F CA 1.930 59.702 58.000 -0.381 0.000 1.192 122 F CB -1.397 37.124 39.000 -0.798 0.000 0.957 122 F HN 0.332 nan 8.300 nan 0.000 0.491 123 G N 0.102 108.970 108.800 0.113 0.000 2.679 123 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.222 123 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.222 123 G C 1.749 176.434 174.900 -0.359 0.000 1.164 123 G CA 2.163 47.033 45.100 -0.384 0.000 0.769 123 G HN 0.415 nan 8.290 nan 0.000 0.610 124 V N -0.423 119.558 119.914 0.111 0.000 2.270 124 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 124 V C 2.241 178.373 176.094 0.062 0.000 1.043 124 V CA 1.969 64.349 62.300 0.133 0.000 1.014 124 V CB -0.960 30.996 31.823 0.221 0.000 0.645 124 V HN 0.655 nan 8.190 nan 0.000 0.447 125 W N 0.587 121.825 121.300 -0.103 0.000 2.302 125 W HA -0.285 4.375 4.660 0.000 0.000 0.320 125 W C 2.313 178.720 176.519 -0.186 0.000 1.241 125 W CA 2.187 59.435 57.345 -0.161 0.000 1.264 125 W CB -0.280 29.021 29.460 -0.264 0.000 1.154 125 W HN 0.204 nan 8.180 nan 0.000 0.483 126 I N 1.217 121.964 120.570 0.295 0.000 2.399 126 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 126 I C 1.585 177.586 176.117 -0.194 0.000 1.146 126 I CA 1.526 62.892 61.300 0.111 0.000 1.412 126 I CB -0.241 37.971 38.000 0.354 0.000 1.076 126 I HN 0.088 nan 8.210 nan 0.000 0.432 127 R N -0.246 120.141 120.500 -0.189 0.000 2.426 127 R HA 0.160 4.500 4.340 -0.000 0.000 0.263 127 R C -0.103 176.083 176.300 -0.188 0.000 0.961 127 R CA 0.003 55.996 56.100 -0.179 0.000 1.086 127 R CB -0.045 30.165 30.300 -0.149 0.000 1.186 127 R HN 0.150 nan 8.270 nan 0.000 0.537 128 T N 3.045 117.416 114.554 -0.306 0.000 2.767 128 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 128 T C -2.499 172.048 174.700 -0.255 0.000 0.973 128 T CA -1.788 60.156 62.100 -0.260 0.000 0.996 128 T CB 1.798 70.481 68.868 -0.309 0.000 0.927 128 T HN -0.121 nan 8.240 nan 0.000 0.456 129 P HA 0.021 nan 4.420 nan 0.000 0.256 129 P C -1.624 175.595 177.300 -0.135 0.000 1.173 129 P CA -1.054 62.003 63.100 -0.072 0.000 0.768 129 P CB 0.198 31.946 31.700 0.079 0.000 0.758 130 P HA -0.331 nan 4.420 nan 0.000 0.217 130 P C 1.182 178.308 177.300 -0.289 0.000 1.158 130 P CA 2.075 65.006 63.100 -0.282 0.000 0.887 130 P CB -0.287 31.276 31.700 -0.227 0.000 0.792 131 A N -0.927 121.662 122.820 -0.385 0.000 2.054 131 A HA -0.199 4.121 4.320 -0.000 0.000 0.223 131 A C 0.901 177.923 177.584 -0.937 0.000 1.169 131 A CA 1.661 53.251 52.037 -0.746 0.000 0.655 131 A CB -1.645 16.694 19.000 -1.102 0.000 0.812 131 A HN 0.353 nan 8.150 nan 0.000 0.462 132 Y N -0.671 119.567 120.300 -0.103 0.000 2.516 132 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 132 Y C 0.266 176.099 175.900 -0.111 0.000 0.912 132 Y CA -0.559 57.489 58.100 -0.088 0.000 1.167 132 Y CB 0.300 38.714 38.460 -0.076 0.000 1.195 132 Y HN 0.491 nan 8.280 nan 0.000 0.610 133 R N -1.766 118.701 120.500 -0.055 0.000 2.739 133 R HA 0.751 5.091 4.340 -0.000 0.000 0.271 133 R C -3.372 172.955 176.300 0.045 0.000 1.010 133 R CA -2.219 53.836 56.100 -0.074 0.000 0.897 133 R CB 0.756 30.829 30.300 -0.378 0.000 1.236 133 R HN -0.180 nan 8.270 nan 0.000 0.466 134 P HA -0.018 nan 4.420 nan 0.000 0.266 134 P C -1.910 175.560 177.300 0.282 0.000 1.186 134 P CA -0.958 62.270 63.100 0.213 0.000 0.767 134 P CB 0.249 32.093 31.700 0.239 0.000 0.820 135 P HA -0.197 nan 4.420 nan 0.000 0.214 135 P C -0.221 177.193 177.300 0.189 0.000 1.169 135 P CA 1.739 64.912 63.100 0.121 0.000 0.908 135 P CB -0.141 31.593 31.700 0.055 0.000 0.791 136 N N -0.572 118.194 118.700 0.110 0.000 2.321 136 N HA 0.484 5.224 4.740 -0.000 0.000 0.299 136 N C -0.395 174.916 175.510 -0.331 0.000 1.048 136 N CA -0.835 52.213 53.050 -0.003 0.000 0.836 136 N CB 2.215 40.670 38.487 -0.053 0.000 1.269 136 N HN -0.027 nan 8.380 nan 0.000 0.486 137 A N 2.112 124.412 122.820 -0.866 0.000 2.567 137 A HA 0.204 4.524 4.320 -0.000 0.000 0.236 137 A C -2.013 174.980 177.584 -0.984 0.000 1.088 137 A CA -0.258 50.598 52.037 -1.969 0.000 0.776 137 A CB -0.638 17.090 19.000 -2.121 0.000 1.033 137 A HN 0.635 nan 8.150 nan 0.000 0.513 138 P HA 0.708 nan 4.420 nan 0.000 0.280 138 P C -0.603 176.707 177.300 0.017 0.000 1.272 138 P CA -0.410 62.484 63.100 -0.343 0.000 0.819 138 P CB 1.021 32.556 31.700 -0.276 0.000 1.122 139 I N -0.523 120.129 120.570 0.137 0.000 2.994 139 I HA 0.274 4.444 4.170 -0.000 0.000 0.306 139 I C -0.964 175.109 176.117 -0.074 0.000 1.195 139 I CA -1.434 59.971 61.300 0.175 0.000 1.001 139 I CB 2.093 40.110 38.000 0.028 0.000 1.244 139 I HN 0.113 nan 8.210 nan 0.000 0.437 140 L N 4.014 124.976 121.223 -0.434 0.000 2.380 140 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 140 L C -0.096 176.117 176.870 -1.096 0.000 1.138 140 L CA 0.420 54.705 54.840 -0.926 0.000 0.832 140 L CB 1.147 42.346 42.059 -1.432 0.000 1.124 140 L HN 0.596 nan 8.230 nan 0.000 0.454 141 S N -0.128 115.001 115.700 -0.952 0.000 2.579 141 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 141 S C -0.282 174.168 174.600 -0.249 0.000 1.141 141 S CA -1.016 56.895 58.200 -0.482 0.000 0.843 141 S CB 1.284 64.364 63.200 -0.201 0.000 1.122 141 S HN 0.484 nan 8.310 nan 0.000 0.468 142 T N 0.000 114.596 114.554 0.069 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.188 62.100 0.147 0.000 1.349 142 T CB 0.000 68.953 68.868 0.141 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658