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 1q82_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 H N 1.821 120.871 119.070 -0.033 0.000 2.573 2 H HA 0.844 5.400 4.556 -0.000 0.000 0.351 2 H C -0.059 175.273 175.328 0.007 0.000 1.163 2 H CA -0.626 55.441 56.048 0.031 0.000 1.205 2 H CB 1.977 31.809 29.762 0.117 0.000 1.605 2 H HN 0.758 nan 8.280 nan 0.000 0.525 3 A N 3.431 126.358 122.820 0.179 0.000 2.274 3 A HA 0.390 4.710 4.320 -0.000 0.000 0.309 3 A C -0.793 176.848 177.584 0.094 0.000 1.226 3 A CA -0.538 51.548 52.037 0.082 0.000 0.853 3 A CB 0.265 19.291 19.000 0.044 0.000 1.146 3 A HN 0.568 nan 8.150 nan 0.000 0.518 4 L N 3.699 124.960 121.223 0.063 0.000 2.313 4 L HA 0.583 4.923 4.340 -0.000 0.000 0.283 4 L C -1.193 175.710 176.870 0.055 0.000 1.013 4 L CA -0.647 54.233 54.840 0.068 0.000 0.816 4 L CB 1.832 43.911 42.059 0.034 0.000 1.236 4 L HN 0.464 nan 8.230 nan 0.000 0.419 5 V N 4.202 124.150 119.914 0.057 0.000 2.482 5 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 5 V C -0.080 176.059 176.094 0.076 0.000 1.026 5 V CA -0.654 61.682 62.300 0.060 0.000 0.856 5 V CB 1.682 33.526 31.823 0.035 0.000 1.001 5 V HN 0.769 nan 8.190 nan 0.000 0.424 6 Q N 3.933 123.788 119.800 0.091 0.000 2.289 6 Q HA 0.332 4.672 4.340 -0.000 0.000 0.273 6 Q C -0.082 175.979 176.000 0.101 0.000 1.029 6 Q CA 0.179 56.039 55.803 0.095 0.000 0.896 6 Q CB 0.833 29.616 28.738 0.075 0.000 1.182 6 Q HN 0.809 nan 8.270 nan 0.000 0.385 7 L N 3.234 124.519 121.223 0.104 0.000 2.731 7 L HA 0.342 4.682 4.340 -0.000 0.000 0.240 7 L C 0.298 177.234 176.870 0.110 0.000 1.120 7 L CA -0.018 54.879 54.840 0.096 0.000 0.913 7 L CB 0.404 42.477 42.059 0.024 0.000 1.213 7 L HN 0.546 nan 8.230 nan 0.000 0.515 8 R N -0.164 120.424 120.500 0.147 0.000 2.670 8 R HA 0.517 4.857 4.340 -0.000 0.000 0.289 8 R C 0.095 176.483 176.300 0.146 0.000 0.965 8 R CA -0.550 55.657 56.100 0.178 0.000 0.899 8 R CB 1.889 32.367 30.300 0.298 0.000 1.173 8 R HN -0.032 nan 8.270 nan 0.000 0.456 9 G N 0.506 109.364 108.800 0.098 0.000 2.653 9 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.265 9 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.265 9 G C 0.667 175.561 174.900 -0.009 0.000 1.237 9 G CA -0.316 44.807 45.100 0.039 0.000 0.946 9 G HN 0.831 nan 8.290 nan 0.000 0.522 10 E N -1.402 118.770 120.200 -0.046 0.000 2.112 10 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 10 E C 0.722 177.273 176.600 -0.082 0.000 0.979 10 E CA 0.068 56.412 56.400 -0.093 0.000 0.814 10 E CB -0.269 29.381 29.700 -0.083 0.000 0.762 10 E HN 0.121 nan 8.360 nan 0.000 0.460 11 V N 3.521 123.410 119.914 -0.042 0.000 2.506 11 V HA -0.145 3.975 4.120 -0.000 0.000 0.296 11 V C 0.275 176.345 176.094 -0.040 0.000 1.004 11 V CA 0.894 63.172 62.300 -0.035 0.000 1.150 11 V CB -0.618 31.196 31.823 -0.015 0.000 0.911 11 V HN 0.512 nan 8.190 nan 0.000 0.476 12 N N 0.736 119.399 118.700 -0.062 0.000 2.965 12 N HA -0.192 4.548 4.740 -0.000 0.000 0.232 12 N C 0.124 175.551 175.510 -0.138 0.000 0.913 12 N CA 1.622 54.624 53.050 -0.079 0.000 0.981 12 N CB -0.826 37.637 38.487 -0.040 0.000 1.077 12 N HN 0.907 nan 8.380 nan 0.000 0.589 13 M N 0.551 120.046 119.600 -0.175 0.000 2.216 13 M HA 0.323 4.803 4.480 -0.000 0.000 0.356 13 M C 0.321 176.456 176.300 -0.275 0.000 1.205 13 M CA -0.308 54.802 55.300 -0.317 0.000 1.122 13 M CB 0.770 32.985 32.600 -0.643 0.000 1.571 13 M HN -0.039 nan 8.290 nan 0.000 0.464 14 H N 3.006 121.986 119.070 -0.149 0.000 3.152 14 H HA -0.056 4.500 4.556 -0.000 0.000 0.319 14 H C 0.819 176.070 175.328 -0.128 0.000 0.994 14 H CA 1.034 57.022 56.048 -0.100 0.000 1.370 14 H CB 0.450 30.175 29.762 -0.061 0.000 1.322 14 H HN 0.859 nan 8.280 nan 0.000 0.590 15 T N 1.858 116.446 114.554 0.056 0.000 2.746 15 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 15 T C 1.499 176.186 174.700 -0.021 0.000 1.039 15 T CA 1.474 63.569 62.100 -0.008 0.000 1.142 15 T CB -0.075 68.793 68.868 -0.001 0.000 0.866 15 T HN 0.702 nan 8.240 nan 0.000 0.444 16 D N 1.141 121.539 120.400 -0.004 0.000 2.310 16 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 16 D C 1.825 178.098 176.300 -0.045 0.000 0.965 16 D CA 0.567 54.548 54.000 -0.032 0.000 0.879 16 D CB -0.522 40.252 40.800 -0.044 0.000 0.921 16 D HN 0.416 nan 8.370 nan 0.000 0.510 17 I N -0.161 120.382 120.570 -0.045 0.000 2.400 17 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 17 I C 2.749 178.783 176.117 -0.138 0.000 1.109 17 I CA 0.427 61.675 61.300 -0.087 0.000 1.425 17 I CB -0.348 37.575 38.000 -0.129 0.000 1.094 17 I HN -0.008 nan 8.210 nan 0.000 0.425 18 Q N 0.999 120.704 119.800 -0.159 0.000 2.135 18 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 18 Q C 1.659 177.583 176.000 -0.127 0.000 0.981 18 Q CA 1.791 57.496 55.803 -0.163 0.000 0.856 18 Q CB 0.104 28.755 28.738 -0.145 0.000 0.902 18 Q HN 0.435 nan 8.270 nan 0.000 0.425 19 D N -0.684 119.661 120.400 -0.093 0.000 2.117 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 19 D C 1.812 178.061 176.300 -0.085 0.000 0.987 19 D CA 1.532 55.487 54.000 -0.076 0.000 0.829 19 D CB -0.347 40.422 40.800 -0.052 0.000 0.961 19 D HN 0.234 nan 8.370 nan 0.000 0.460 20 T N 1.461 115.966 114.554 -0.081 0.000 2.652 20 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 20 T C 2.247 176.894 174.700 -0.088 0.000 1.039 20 T CA 0.665 62.721 62.100 -0.074 0.000 1.153 20 T CB -0.448 68.384 68.868 -0.061 0.000 0.863 20 T HN 0.120 nan 8.240 nan 0.000 0.428 21 L N 0.609 121.766 121.223 -0.110 0.000 2.081 21 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 21 L C 2.746 179.484 176.870 -0.220 0.000 1.080 21 L CA 1.555 56.316 54.840 -0.132 0.000 0.754 21 L CB -0.560 41.413 42.059 -0.142 0.000 0.893 21 L HN 0.380 nan 8.230 nan 0.000 0.433 22 E N -0.399 119.643 120.200 -0.263 0.000 2.150 22 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 22 E C 2.247 178.721 176.600 -0.210 0.000 0.985 22 E CA 1.094 57.246 56.400 -0.412 0.000 0.814 22 E CB -0.059 29.507 29.700 -0.222 0.000 0.752 22 E HN 0.503 nan 8.360 nan 0.000 0.466 23 M N 0.145 119.683 119.600 -0.104 0.000 2.476 23 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 23 M C 1.256 177.549 176.300 -0.011 0.000 1.079 23 M CA 0.854 56.130 55.300 -0.040 0.000 1.104 23 M CB 0.224 32.798 32.600 -0.044 0.000 1.409 23 M HN 0.067 nan 8.290 nan 0.000 0.467 24 L N 0.514 121.717 121.223 -0.034 0.000 2.728 24 L HA 0.146 4.486 4.340 -0.000 0.000 0.235 24 L C 0.077 176.947 176.870 -0.001 0.000 1.197 24 L CA -0.284 54.569 54.840 0.023 0.000 0.992 24 L CB -0.434 41.639 42.059 0.023 0.000 1.263 24 L HN 0.381 nan 8.230 nan 0.000 0.484 25 N N 1.466 120.150 118.700 -0.026 0.000 2.714 25 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 25 N C -0.131 175.394 175.510 0.026 0.000 1.117 25 N CA 1.182 54.261 53.050 0.049 0.000 0.719 25 N CB -1.281 37.269 38.487 0.105 0.000 1.081 25 N HN 0.575 nan 8.380 nan 0.000 0.557 26 I N -2.516 117.947 120.570 -0.179 0.000 2.410 26 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 26 I C 0.176 176.131 176.117 -0.270 0.000 1.009 26 I CA -0.670 60.610 61.300 -0.033 0.000 1.111 26 I CB 1.259 39.267 38.000 0.015 0.000 1.262 26 I HN -0.089 nan 8.210 nan 0.000 0.443 27 H N 4.699 123.746 119.070 -0.038 0.000 2.784 27 H HA 0.459 5.015 4.556 -0.000 0.000 0.273 27 H C -0.608 174.364 175.328 -0.593 0.000 1.112 27 H CA -0.181 55.694 56.048 -0.289 0.000 1.162 27 H CB 0.251 29.811 29.762 -0.336 0.000 1.586 27 H HN 0.575 nan 8.280 nan 0.000 0.548 28 H N -1.122 117.816 119.070 -0.219 0.000 3.008 28 H HA 0.246 4.802 4.556 -0.000 0.000 0.354 28 H C -0.452 174.723 175.328 -0.255 0.000 1.252 28 H CA -0.925 54.906 56.048 -0.363 0.000 1.117 28 H CB 1.505 30.803 29.762 -0.772 0.000 1.857 28 H HN -0.133 nan 8.280 nan 0.000 0.547 29 V N 2.056 121.971 119.914 0.002 0.000 2.963 29 V HA -0.082 4.038 4.120 -0.000 0.000 0.306 29 V C 0.764 176.903 176.094 0.075 0.000 1.077 29 V CA 0.261 62.585 62.300 0.040 0.000 1.124 29 V CB 0.316 32.165 31.823 0.045 0.000 0.987 29 V HN 0.893 nan 8.190 nan 0.000 0.487 30 N N 0.328 119.100 118.700 0.120 0.000 2.936 30 N HA -0.193 4.547 4.740 -0.000 0.000 0.236 30 N C 0.222 175.880 175.510 0.246 0.000 0.930 30 N CA 1.254 54.396 53.050 0.154 0.000 0.966 30 N CB -1.411 37.148 38.487 0.120 0.000 1.090 30 N HN 0.900 nan 8.380 nan 0.000 0.592 31 H N -0.414 118.703 119.070 0.078 0.000 2.582 31 H HA 0.411 4.967 4.556 -0.000 0.000 0.345 31 H C 0.246 175.606 175.328 0.053 0.000 1.104 31 H CA 0.062 56.156 56.048 0.077 0.000 1.390 31 H CB 1.416 31.252 29.762 0.123 0.000 1.461 31 H HN 0.316 nan 8.280 nan 0.000 0.551 32 C N 3.308 122.669 119.300 0.101 0.000 2.634 32 C HA 0.599 5.059 4.460 -0.000 0.000 0.313 32 C C 0.006 175.011 174.990 0.025 0.000 1.198 32 C CA -0.154 58.897 59.018 0.054 0.000 1.605 32 C CB 1.469 29.227 27.740 0.029 0.000 2.196 32 C HN 0.861 nan 8.230 nan 0.000 0.486 33 T N 3.935 118.502 114.554 0.022 0.000 2.883 33 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 33 T C -1.541 173.151 174.700 -0.013 0.000 1.117 33 T CA -0.484 61.617 62.100 0.002 0.000 1.006 33 T CB 1.138 70.013 68.868 0.012 0.000 1.191 33 T HN 0.735 nan 8.240 nan 0.000 0.508 34 L N 2.938 124.137 121.223 -0.041 0.000 2.313 34 L HA 0.817 5.157 4.340 -0.000 0.000 0.283 34 L C -0.430 176.358 176.870 -0.137 0.000 1.013 34 L CA -1.143 53.658 54.840 -0.065 0.000 0.816 34 L CB 1.685 43.701 42.059 -0.072 0.000 1.236 34 L HN 0.407 nan 8.230 nan 0.000 0.419 35 V N 4.931 124.742 119.914 -0.172 0.000 2.588 35 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 35 V C -2.489 173.365 176.094 -0.400 0.000 1.042 35 V CA -2.128 59.932 62.300 -0.398 0.000 0.877 35 V CB 2.707 34.316 31.823 -0.356 0.000 0.996 35 V HN 0.482 nan 8.190 nan 0.000 0.425 36 P HA 0.227 nan 4.420 nan 0.000 0.272 36 P C -0.873 176.290 177.300 -0.227 0.000 1.223 36 P CA 0.038 62.937 63.100 -0.336 0.000 0.784 36 P CB 0.358 31.893 31.700 -0.275 0.000 0.923 37 E N 1.182 121.294 120.200 -0.147 0.000 1.932 37 E HA 0.179 4.529 4.350 -0.000 0.000 0.259 37 E C -0.435 176.174 176.600 0.014 0.000 1.099 37 E CA -0.046 56.310 56.400 -0.074 0.000 0.970 37 E CB -0.088 29.518 29.700 -0.156 0.000 1.143 37 E HN 0.392 nan 8.360 nan 0.000 0.441 38 T N 0.658 115.274 114.554 0.103 0.000 2.924 38 T HA 0.104 4.454 4.350 -0.000 0.000 0.291 38 T C 0.701 175.462 174.700 0.102 0.000 1.045 38 T CA -0.888 61.281 62.100 0.115 0.000 1.015 38 T CB 1.685 70.663 68.868 0.183 0.000 1.103 38 T HN 0.166 nan 8.240 nan 0.000 0.496 39 D N 1.389 121.823 120.400 0.056 0.000 2.116 39 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 39 D C 2.247 178.557 176.300 0.016 0.000 0.998 39 D CA 1.672 55.692 54.000 0.033 0.000 0.836 39 D CB -0.384 40.425 40.800 0.015 0.000 0.951 39 D HN 0.625 nan 8.370 nan 0.000 0.449 40 A N 0.134 122.946 122.820 -0.013 0.000 1.883 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 40 A C 2.186 179.700 177.584 -0.116 0.000 1.186 40 A CA 1.301 53.281 52.037 -0.096 0.000 0.624 40 A CB -1.169 17.726 19.000 -0.175 0.000 0.822 40 A HN 0.290 nan 8.150 nan 0.000 0.444 41 Y N -0.863 119.423 120.300 -0.024 0.000 2.242 41 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 41 Y C 2.653 178.527 175.900 -0.044 0.000 1.137 41 Y CA 1.672 59.752 58.100 -0.033 0.000 1.181 41 Y CB -0.153 38.292 38.460 -0.026 0.000 0.989 41 Y HN 0.272 nan 8.280 nan 0.000 0.527 42 R N 0.135 120.713 120.500 0.129 0.000 2.083 42 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 42 R C 2.492 178.796 176.300 0.007 0.000 1.137 42 R CA 1.579 57.715 56.100 0.060 0.000 0.951 42 R CB -0.818 29.522 30.300 0.066 0.000 0.851 42 R HN 0.428 nan 8.270 nan 0.000 0.434 43 G N 0.412 109.213 108.800 0.000 0.000 2.442 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 43 G C 1.410 176.291 174.900 -0.032 0.000 1.141 43 G CA 0.922 46.011 45.100 -0.018 0.000 0.763 43 G HN 0.240 nan 8.290 nan 0.000 0.554 44 M N 0.507 120.085 119.600 -0.036 0.000 2.059 44 M HA -0.083 4.397 4.480 -0.000 0.000 0.259 44 M C 2.924 179.190 176.300 -0.057 0.000 1.072 44 M CA 1.858 57.134 55.300 -0.040 0.000 1.117 44 M CB -0.708 31.876 32.600 -0.027 0.000 1.320 44 M HN 0.220 nan 8.290 nan 0.000 0.408 45 V N -1.018 118.837 119.914 -0.097 0.000 2.469 45 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 45 V C 2.324 178.286 176.094 -0.219 0.000 1.064 45 V CA 1.862 64.018 62.300 -0.240 0.000 1.066 45 V CB -1.689 29.820 31.823 -0.523 0.000 0.667 45 V HN 0.406 nan 8.190 nan 0.000 0.461 46 A N 0.437 123.178 122.820 -0.131 0.000 1.933 46 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 46 A C 2.422 180.007 177.584 0.000 0.000 1.175 46 A CA 2.136 54.144 52.037 -0.049 0.000 0.628 46 A CB -0.631 18.361 19.000 -0.014 0.000 0.814 46 A HN 0.646 nan 8.150 nan 0.000 0.444 47 K N -0.491 119.907 120.400 -0.003 0.000 2.288 47 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 47 K C 1.182 177.827 176.600 0.075 0.000 1.048 47 K CA 1.116 57.420 56.287 0.027 0.000 0.956 47 K CB -0.017 32.483 32.500 -0.000 0.000 0.746 47 K HN 0.259 nan 8.250 nan 0.000 0.461 48 V N 1.743 121.688 119.914 0.052 0.000 3.590 48 V HA -0.118 4.002 4.120 -0.000 0.000 0.265 48 V C 1.874 178.079 176.094 0.185 0.000 1.239 48 V CA 0.507 62.878 62.300 0.118 0.000 1.117 48 V CB -0.276 31.567 31.823 0.033 0.000 0.818 48 V HN 0.471 nan 8.190 nan 0.000 0.451 49 N N 1.657 120.420 118.700 0.105 0.000 2.200 49 N HA -0.292 4.448 4.740 -0.000 0.000 0.199 49 N C 1.180 176.761 175.510 0.118 0.000 0.987 49 N CA 2.346 55.482 53.050 0.143 0.000 0.908 49 N CB -0.052 38.512 38.487 0.129 0.000 1.035 49 N HN 0.535 nan 8.380 nan 0.000 0.481 50 D N -1.370 119.048 120.400 0.030 0.000 2.349 50 D HA -0.029 4.611 4.640 -0.000 0.000 0.215 50 D C 0.238 176.195 176.300 -0.571 0.000 1.016 50 D CA 0.411 54.237 54.000 -0.290 0.000 0.870 50 D CB -0.070 40.441 40.800 -0.481 0.000 0.917 50 D HN 0.383 nan 8.370 nan 0.000 0.524 51 F N 0.296 120.266 119.950 0.032 0.000 2.764 51 F HA 0.275 4.802 4.527 -0.000 0.000 0.310 51 F C 0.296 176.111 175.800 0.026 0.000 1.124 51 F CA -0.416 57.594 58.000 0.017 0.000 1.252 51 F CB 0.789 39.792 39.000 0.006 0.000 1.010 51 F HN -0.315 nan 8.300 nan 0.000 0.518 52 V N -0.212 119.806 119.914 0.173 0.000 3.165 52 V HA 0.897 5.017 4.120 -0.000 0.000 0.309 52 V C -1.395 174.783 176.094 0.141 0.000 1.267 52 V CA -1.050 61.342 62.300 0.152 0.000 1.067 52 V CB 2.318 34.236 31.823 0.158 0.000 1.082 52 V HN -0.012 nan 8.190 nan 0.000 0.451 53 A N 2.186 125.062 122.820 0.095 0.000 2.381 53 A HA 0.928 5.248 4.320 -0.000 0.000 0.299 53 A C -1.206 176.359 177.584 -0.032 0.000 1.049 53 A CA -0.357 51.631 52.037 -0.081 0.000 0.715 53 A CB 1.062 19.909 19.000 -0.255 0.000 1.222 53 A HN 1.448 nan 8.150 nan 0.000 0.428 54 F N 0.516 120.309 119.950 -0.261 0.000 2.643 54 F HA 0.978 5.505 4.527 -0.000 0.000 0.314 54 F C 0.124 175.788 175.800 -0.227 0.000 1.096 54 F CA -0.392 57.480 58.000 -0.214 0.000 0.953 54 F CB 1.464 40.365 39.000 -0.166 0.000 1.345 54 F HN 1.270 nan 8.300 nan 0.000 0.468 55 G N 0.442 109.205 108.800 -0.062 0.000 2.325 55 G HA2 0.326 4.286 3.960 -0.000 0.000 0.297 55 G HA3 0.326 4.286 3.960 -0.000 0.000 0.297 55 G C -2.407 172.635 174.900 0.235 0.000 1.448 55 G CA -1.022 44.027 45.100 -0.085 0.000 0.838 55 G HN 1.036 nan 8.290 nan 0.000 0.579 56 E N 1.450 121.850 120.200 0.335 0.000 2.089 56 E HA 0.469 4.819 4.350 -0.000 0.000 0.284 56 E C -1.961 174.703 176.600 0.106 0.000 1.023 56 E CA -1.824 54.723 56.400 0.245 0.000 0.819 56 E CB 1.371 31.174 29.700 0.172 0.000 1.076 56 E HN 0.270 nan 8.360 nan 0.000 0.396 57 P HA 0.034 nan 4.420 nan 0.000 0.276 57 P C -0.706 176.612 177.300 0.030 0.000 1.261 57 P CA -0.501 62.622 63.100 0.039 0.000 0.800 57 P CB 1.154 32.870 31.700 0.026 0.000 1.066 58 S N -0.400 115.317 115.700 0.028 0.000 2.585 58 S HA 0.109 4.579 4.470 -0.000 0.000 0.277 58 S C 1.389 176.007 174.600 0.029 0.000 1.241 58 S CA -0.262 57.956 58.200 0.029 0.000 1.041 58 S CB 1.240 64.457 63.200 0.028 0.000 0.987 58 S HN 0.443 nan 8.310 nan 0.000 0.512 59 Q N 1.597 121.422 119.800 0.042 0.000 2.047 59 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 59 Q C 1.710 177.732 176.000 0.037 0.000 1.005 59 Q CA 2.783 58.618 55.803 0.053 0.000 0.866 59 Q CB -0.639 28.149 28.738 0.083 0.000 0.938 59 Q HN 0.909 nan 8.270 nan 0.000 0.414 60 E N -0.813 119.407 120.200 0.032 0.000 2.026 60 E HA -0.247 4.103 4.350 -0.000 0.000 0.206 60 E C 2.095 178.704 176.600 0.016 0.000 1.028 60 E CA 1.913 58.326 56.400 0.022 0.000 0.845 60 E CB -0.625 29.086 29.700 0.019 0.000 0.772 60 E HN 0.458 nan 8.360 nan 0.000 0.462 61 T N 2.090 116.653 114.554 0.015 0.000 2.653 61 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 61 T C 1.892 176.594 174.700 0.005 0.000 1.035 61 T CA 1.484 63.590 62.100 0.010 0.000 1.154 61 T CB -0.428 68.449 68.868 0.014 0.000 0.862 61 T HN 0.036 nan 8.240 nan 0.000 0.441 62 L N 1.190 122.416 121.223 0.005 0.000 2.079 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 62 L C 2.300 179.165 176.870 -0.009 0.000 1.081 62 L CA 1.773 56.609 54.840 -0.005 0.000 0.752 62 L CB -0.692 41.361 42.059 -0.009 0.000 0.896 62 L HN 0.296 nan 8.230 nan 0.000 0.433 63 E N -1.360 118.841 120.200 0.001 0.000 2.051 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 63 E C 1.924 178.522 176.600 -0.004 0.000 0.991 63 E CA 1.767 58.168 56.400 0.002 0.000 0.799 63 E CB -0.122 29.586 29.700 0.014 0.000 0.748 63 E HN 0.548 nan 8.360 nan 0.000 0.449 64 T N 0.590 115.142 114.554 -0.003 0.000 2.746 64 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 64 T C 2.055 176.745 174.700 -0.016 0.000 1.039 64 T CA 1.017 63.113 62.100 -0.008 0.000 1.142 64 T CB -0.190 68.675 68.868 -0.005 0.000 0.866 64 T HN -0.024 nan 8.240 nan 0.000 0.444 65 V N 1.330 121.235 119.914 -0.016 0.000 2.358 65 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 65 V C 2.498 178.570 176.094 -0.038 0.000 1.047 65 V CA 1.275 63.561 62.300 -0.023 0.000 1.035 65 V CB -0.629 31.184 31.823 -0.017 0.000 0.658 65 V HN 0.422 nan 8.190 nan 0.000 0.452 66 L N -0.073 121.127 121.223 -0.038 0.000 2.042 66 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 66 L C 2.707 179.540 176.870 -0.063 0.000 1.076 66 L CA 1.734 56.541 54.840 -0.054 0.000 0.749 66 L CB -0.716 41.316 42.059 -0.044 0.000 0.893 66 L HN 0.389 nan 8.230 nan 0.000 0.432 67 A N -1.214 121.581 122.820 -0.042 0.000 1.873 67 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 67 A C 2.409 179.962 177.584 -0.052 0.000 1.186 67 A CA 2.399 54.413 52.037 -0.039 0.000 0.616 67 A CB -0.874 18.115 19.000 -0.017 0.000 0.823 67 A HN 0.367 nan 8.150 nan 0.000 0.442 68 T N -1.731 112.795 114.554 -0.046 0.000 2.896 68 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 68 T C 1.325 175.989 174.700 -0.061 0.000 1.050 68 T CA 1.050 63.120 62.100 -0.049 0.000 1.140 68 T CB -0.120 68.724 68.868 -0.041 0.000 0.877 68 T HN 0.342 nan 8.240 nan 0.000 0.457 69 R N 0.474 120.934 120.500 -0.067 0.000 2.629 69 R HA 0.499 4.839 4.340 -0.000 0.000 0.408 69 R C -0.119 176.116 176.300 -0.109 0.000 1.057 69 R CA -0.179 55.874 56.100 -0.079 0.000 1.119 69 R CB 0.291 30.556 30.300 -0.058 0.000 1.403 69 R HN 0.299 nan 8.270 nan 0.000 0.576 70 A N 1.105 123.845 122.820 -0.134 0.000 2.293 70 A HA 0.586 4.906 4.320 -0.000 0.000 0.302 70 A C -0.250 177.193 177.584 -0.236 0.000 1.119 70 A CA -0.142 51.791 52.037 -0.173 0.000 0.823 70 A CB 0.990 19.880 19.000 -0.184 0.000 1.097 70 A HN 0.177 nan 8.150 nan 0.000 0.491 71 E N 0.914 120.964 120.200 -0.251 0.000 2.408 71 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 71 E C -2.817 173.597 176.600 -0.310 0.000 0.935 71 E CA -1.918 54.313 56.400 -0.281 0.000 0.775 71 E CB 2.148 31.743 29.700 -0.175 0.000 1.277 71 E HN 0.393 nan 8.360 nan 0.000 0.455 72 P HA 0.019 nan 4.420 nan 0.000 0.272 72 P C 0.514 177.774 177.300 -0.067 0.000 1.240 72 P CA -0.396 62.590 63.100 -0.190 0.000 0.791 72 P CB 0.578 32.242 31.700 -0.060 0.000 0.978 73 L N 0.025 121.252 121.223 0.008 0.000 2.261 73 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 73 L C 0.511 177.386 176.870 0.008 0.000 1.114 73 L CA 1.997 56.846 54.840 0.015 0.000 0.777 73 L CB -0.801 41.284 42.059 0.044 0.000 0.910 73 L HN 0.449 nan 8.230 nan 0.000 0.440 74 E N -2.219 117.988 120.200 0.011 0.000 2.321 74 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 74 E C -0.347 176.259 176.600 0.010 0.000 0.910 74 E CA -0.089 56.317 56.400 0.010 0.000 0.770 74 E CB 1.640 31.353 29.700 0.022 0.000 1.225 74 E HN 0.043 nan 8.360 nan 0.000 0.417 75 G N 2.207 111.007 108.800 -0.000 0.000 2.555 75 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 75 G C -0.207 174.679 174.900 -0.022 0.000 1.275 75 G CA -0.487 44.615 45.100 0.003 0.000 0.871 75 G HN 0.567 nan 8.290 nan 0.000 0.603 76 D N 0.328 120.721 120.400 -0.012 0.000 2.162 76 D HA 0.237 4.877 4.640 -0.000 0.000 0.203 76 D C 2.097 178.368 176.300 -0.048 0.000 0.967 76 D CA 1.465 55.449 54.000 -0.027 0.000 0.840 76 D CB -0.330 40.466 40.800 -0.007 0.000 0.972 76 D HN 1.337 nan 8.370 nan 0.000 0.482 77 A N 1.802 124.613 122.820 -0.015 0.000 2.573 77 A HA -0.178 4.142 4.320 -0.000 0.000 0.264 77 A C -0.233 177.258 177.584 -0.154 0.000 0.934 77 A CA 0.538 52.569 52.037 -0.009 0.000 0.956 77 A CB -0.099 18.970 19.000 0.113 0.000 0.798 77 A HN 0.020 nan 8.150 nan 0.000 0.439 78 D N 1.293 121.639 120.400 -0.091 0.000 2.350 78 D HA 0.367 5.007 4.640 -0.000 0.000 0.249 78 D C 0.040 176.184 176.300 -0.260 0.000 1.119 78 D CA -0.010 53.907 54.000 -0.139 0.000 0.886 78 D CB 1.115 41.891 40.800 -0.041 0.000 1.195 78 D HN 0.225 nan 8.370 nan 0.000 0.437 79 V N 3.696 123.402 119.914 -0.346 0.000 2.299 79 V HA 0.155 4.275 4.120 -0.000 0.000 0.255 79 V C -0.033 176.015 176.094 -0.077 0.000 1.100 79 V CA -0.490 61.567 62.300 -0.405 0.000 0.938 79 V CB -0.049 31.459 31.823 -0.525 0.000 1.139 79 V HN 0.500 nan 8.190 nan 0.000 0.490 80 D N 1.392 121.845 120.400 0.088 0.000 2.506 80 D HA 0.284 4.924 4.640 -0.000 0.000 0.254 80 D C 0.771 177.180 176.300 0.182 0.000 1.089 80 D CA -0.856 53.209 54.000 0.107 0.000 1.050 80 D CB 0.812 41.668 40.800 0.093 0.000 1.221 80 D HN 0.078 nan 8.370 nan 0.000 0.589 81 D N -0.193 120.285 120.400 0.130 0.000 2.154 81 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 81 D C 1.485 177.880 176.300 0.158 0.000 1.003 81 D CA 1.757 55.837 54.000 0.133 0.000 0.849 81 D CB -0.034 40.819 40.800 0.088 0.000 0.942 81 D HN 0.759 nan 8.370 nan 0.000 0.446 82 E N -0.248 120.037 120.200 0.141 0.000 2.049 82 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 82 E C 2.173 178.872 176.600 0.165 0.000 1.007 82 E CA 1.364 57.835 56.400 0.118 0.000 0.809 82 E CB -0.341 29.418 29.700 0.098 0.000 0.749 82 E HN 0.389 nan 8.360 nan 0.000 0.450 83 W N 0.593 121.945 121.300 0.088 0.000 2.333 83 W HA -0.280 4.380 4.660 -0.000 0.000 0.316 83 W C 2.166 178.796 176.519 0.185 0.000 1.215 83 W CA 2.091 59.541 57.345 0.176 0.000 1.278 83 W CB -0.457 29.091 29.460 0.147 0.000 1.154 83 W HN -0.030 nan 8.180 nan 0.000 0.486 84 V N 1.186 121.458 119.914 0.596 0.000 2.282 84 V HA -0.379 3.741 4.120 -0.000 0.000 0.249 84 V C 2.398 178.622 176.094 0.217 0.000 1.057 84 V CA 2.389 64.970 62.300 0.468 0.000 1.032 84 V CB -1.909 30.108 31.823 0.323 0.000 0.645 84 V HN 0.390 nan 8.190 nan 0.000 0.447 85 A N -0.489 122.409 122.820 0.130 0.000 1.898 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 85 A C 2.091 179.632 177.584 -0.073 0.000 1.181 85 A CA 1.585 53.647 52.037 0.042 0.000 0.620 85 A CB -0.405 18.616 19.000 0.035 0.000 0.819 85 A HN 0.644 nan 8.150 nan 0.000 0.442 86 E N -1.448 118.644 120.200 -0.180 0.000 2.502 86 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 86 E C 0.731 176.928 176.600 -0.670 0.000 1.062 86 E CA 0.399 56.568 56.400 -0.384 0.000 0.867 86 E CB 0.020 29.453 29.700 -0.445 0.000 0.888 86 E HN 0.712 nan 8.360 nan 0.000 0.510 87 H N -1.143 117.680 119.070 -0.412 0.000 3.400 87 H HA 0.196 4.752 4.556 -0.000 0.000 0.251 87 H C 0.589 175.783 175.328 -0.222 0.000 1.040 87 H CA 0.451 56.184 56.048 -0.525 0.000 1.175 87 H CB 1.147 30.078 29.762 -1.386 0.000 1.487 87 H HN -0.038 nan 8.280 nan 0.000 0.505 88 T N 0.427 115.008 114.554 0.045 0.000 2.870 88 T HA 0.136 4.486 4.350 -0.000 0.000 0.277 88 T C 0.764 175.517 174.700 0.089 0.000 1.000 88 T CA -0.626 61.573 62.100 0.166 0.000 0.982 88 T CB 1.559 70.640 68.868 0.354 0.000 1.249 88 T HN 0.019 nan 8.240 nan 0.000 0.589 89 D N -0.629 119.811 120.400 0.066 0.000 2.323 89 D HA 0.064 4.704 4.640 -0.000 0.000 0.209 89 D C 0.238 176.317 176.300 -0.369 0.000 0.973 89 D CA 0.979 54.848 54.000 -0.218 0.000 0.874 89 D CB 0.071 40.621 40.800 -0.417 0.000 0.930 89 D HN 0.408 nan 8.370 nan 0.000 0.521 90 Y N 1.103 121.437 120.300 0.058 0.000 2.356 90 Y HA 0.179 4.729 4.550 -0.000 0.000 0.341 90 Y C 1.585 177.513 175.900 0.047 0.000 1.343 90 Y CA -0.600 57.537 58.100 0.060 0.000 1.570 90 Y CB 0.556 39.067 38.460 0.085 0.000 1.558 90 Y HN -0.275 nan 8.280 nan 0.000 0.557 91 D N -0.909 119.608 120.400 0.194 0.000 2.423 91 D HA 0.065 4.705 4.640 -0.000 0.000 0.208 91 D C -0.507 175.865 176.300 0.121 0.000 1.068 91 D CA 0.669 54.736 54.000 0.111 0.000 0.860 91 D CB 0.420 41.260 40.800 0.067 0.000 0.992 91 D HN 0.635 nan 8.370 nan 0.000 0.504 92 D N -0.790 119.702 120.400 0.154 0.000 2.671 92 D HA 0.096 4.736 4.640 -0.000 0.000 0.273 92 D C 1.042 177.415 176.300 0.123 0.000 1.264 92 D CA -0.672 53.403 54.000 0.125 0.000 0.788 92 D CB 0.769 41.620 40.800 0.086 0.000 1.324 92 D HN -0.211 nan 8.370 nan 0.000 0.424 93 I N 0.381 121.008 120.570 0.096 0.000 2.145 93 I HA -0.338 3.832 4.170 -0.000 0.000 0.244 93 I C 2.272 178.414 176.117 0.042 0.000 1.075 93 I CA 1.834 63.172 61.300 0.064 0.000 1.332 93 I CB -0.439 37.589 38.000 0.045 0.000 1.033 93 I HN 0.344 nan 8.210 nan 0.000 0.410 94 S N 0.736 116.467 115.700 0.052 0.000 2.374 94 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 94 S C 2.102 176.749 174.600 0.079 0.000 1.037 94 S CA 1.547 59.780 58.200 0.056 0.000 1.024 94 S CB -0.885 62.343 63.200 0.047 0.000 0.861 94 S HN 0.695 nan 8.310 nan 0.000 0.456 95 G N 1.348 110.208 108.800 0.100 0.000 2.422 95 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 95 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 95 G C 1.370 176.243 174.900 -0.044 0.000 1.146 95 G CA 0.905 46.109 45.100 0.173 0.000 0.769 95 G HN 0.411 nan 8.290 nan 0.000 0.547 96 L N 1.390 122.494 121.223 -0.199 0.000 2.005 96 L HA 0.248 4.588 4.340 -0.000 0.000 0.207 96 L C 3.087 179.772 176.870 -0.308 0.000 1.072 96 L CA 2.099 56.633 54.840 -0.511 0.000 0.744 96 L CB -1.072 40.864 42.059 -0.204 0.000 0.895 96 L HN 0.233 nan 8.230 nan 0.000 0.433 97 A N -0.498 122.254 122.820 -0.114 0.000 1.869 97 A HA -0.342 3.978 4.320 -0.000 0.000 0.218 97 A C 2.334 179.896 177.584 -0.036 0.000 1.203 97 A CA 2.327 54.331 52.037 -0.056 0.000 0.638 97 A CB -1.505 17.497 19.000 0.004 0.000 0.831 97 A HN 0.569 nan 8.150 nan 0.000 0.450 98 F N 0.988 120.884 119.950 -0.091 0.000 2.091 98 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 98 F C 2.559 178.320 175.800 -0.065 0.000 1.103 98 F CA 1.606 59.575 58.000 -0.052 0.000 1.228 98 F CB -0.623 38.372 39.000 -0.008 0.000 0.984 98 F HN 0.262 nan 8.300 nan 0.000 0.477 99 A N 0.521 123.262 122.820 -0.131 0.000 1.940 99 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 99 A C 2.335 179.777 177.584 -0.236 0.000 1.176 99 A CA 1.903 53.829 52.037 -0.185 0.000 0.631 99 A CB -1.169 17.700 19.000 -0.218 0.000 0.814 99 A HN 0.533 nan 8.150 nan 0.000 0.446 100 L N -0.968 120.116 121.223 -0.232 0.000 1.988 100 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 100 L C 2.619 179.371 176.870 -0.197 0.000 1.071 100 L CA 1.256 55.989 54.840 -0.178 0.000 0.744 100 L CB -0.618 41.354 42.059 -0.145 0.000 0.893 100 L HN 0.362 nan 8.230 nan 0.000 0.433 101 L N -0.139 120.951 121.223 -0.221 0.000 2.043 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 101 L C 2.467 179.165 176.870 -0.288 0.000 1.075 101 L CA 1.722 56.428 54.840 -0.224 0.000 0.752 101 L CB -0.452 41.490 42.059 -0.196 0.000 0.891 101 L HN 0.409 nan 8.230 nan 0.000 0.432 102 S N -1.300 114.137 115.700 -0.439 0.000 2.671 102 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 102 S C 0.416 174.879 174.600 -0.227 0.000 0.951 102 S CA -0.264 57.700 58.200 -0.394 0.000 0.932 102 S CB -0.360 62.455 63.200 -0.641 0.000 0.777 102 S HN 0.489 nan 8.310 nan 0.000 0.508 103 E N 0.256 120.340 120.200 -0.193 0.000 2.228 103 E HA -0.246 4.103 4.350 -0.000 0.000 0.213 103 E C 0.298 176.851 176.600 -0.078 0.000 1.282 103 E CA 0.653 56.977 56.400 -0.127 0.000 0.707 103 E CB -1.298 28.334 29.700 -0.114 0.000 1.150 103 E HN 0.588 nan 8.360 nan 0.000 0.362 104 E N -0.215 119.946 120.200 -0.065 0.000 2.431 104 E HA 0.114 4.464 4.350 -0.000 0.000 0.200 104 E C 0.408 177.039 176.600 0.050 0.000 0.995 104 E CA 1.071 57.475 56.400 0.007 0.000 0.915 104 E CB 0.924 30.652 29.700 0.046 0.000 0.930 104 E HN 0.285 nan 8.360 nan 0.000 0.496 105 T N -1.927 112.643 114.554 0.028 0.000 2.648 105 T HA 0.553 4.903 4.350 -0.000 0.000 0.304 105 T C -1.520 173.184 174.700 0.006 0.000 1.312 105 T CA -0.047 62.086 62.100 0.056 0.000 1.023 105 T CB 0.893 69.847 68.868 0.145 0.000 1.612 105 T HN 0.073 nan 8.240 nan 0.000 0.487 106 T N -0.106 114.462 114.554 0.023 0.000 2.868 106 T HA 0.517 4.867 4.350 -0.000 0.000 0.306 106 T C 1.237 175.947 174.700 0.017 0.000 1.224 106 T CA -0.844 61.256 62.100 -0.000 0.000 1.012 106 T CB 0.908 69.782 68.868 0.009 0.000 1.221 106 T HN 0.452 nan 8.240 nan 0.000 0.499 107 L N 0.135 121.358 121.223 -0.001 0.000 2.187 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 107 L C 3.057 179.950 176.870 0.039 0.000 1.100 107 L CA 1.247 56.093 54.840 0.010 0.000 0.765 107 L CB -0.530 41.519 42.059 -0.016 0.000 0.904 107 L HN 0.647 nan 8.230 nan 0.000 0.437 108 R N -0.019 120.506 120.500 0.042 0.000 2.055 108 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 108 R C 2.142 178.486 176.300 0.073 0.000 1.143 108 R CA 1.173 57.306 56.100 0.055 0.000 0.945 108 R CB -0.360 29.971 30.300 0.051 0.000 0.841 108 R HN 0.386 nan 8.270 nan 0.000 0.429 109 E N 0.713 120.956 120.200 0.072 0.000 2.208 109 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 109 E C 1.203 177.872 176.600 0.114 0.000 1.014 109 E CA 1.115 57.566 56.400 0.085 0.000 0.819 109 E CB 0.032 29.784 29.700 0.086 0.000 0.735 109 E HN 0.303 nan 8.360 nan 0.000 0.469 110 Q N -0.732 119.150 119.800 0.136 0.000 2.212 110 Q HA 0.143 4.483 4.340 -0.000 0.000 0.213 110 Q C 0.785 176.922 176.000 0.228 0.000 0.874 110 Q CA 0.473 56.392 55.803 0.192 0.000 0.965 110 Q CB 0.890 29.765 28.738 0.228 0.000 1.074 110 Q HN 0.389 nan 8.270 nan 0.000 0.473 111 G N 1.021 109.923 108.800 0.170 0.000 2.198 111 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 111 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 111 G C -0.090 174.922 174.900 0.187 0.000 1.025 111 G CA 0.200 45.409 45.100 0.181 0.000 0.769 111 G HN 0.335 nan 8.290 nan 0.000 0.507 112 L N 0.372 121.661 121.223 0.110 0.000 2.334 112 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 112 L C 1.094 177.958 176.870 -0.010 0.000 1.014 112 L CA -0.764 54.078 54.840 0.003 0.000 0.815 112 L CB 1.925 43.959 42.059 -0.042 0.000 1.268 112 L HN 0.231 nan 8.230 nan 0.000 0.428 113 S N 2.678 118.350 115.700 -0.045 0.000 2.546 113 S HA 0.110 4.580 4.470 -0.000 0.000 0.290 113 S C -1.618 172.968 174.600 -0.024 0.000 1.290 113 S CA -0.843 57.340 58.200 -0.028 0.000 1.069 113 S CB 0.687 63.857 63.200 -0.050 0.000 0.846 113 S HN 0.420 nan 8.310 nan 0.000 0.495 114 P HA 0.081 nan 4.420 nan 0.000 0.239 114 P C -0.228 177.071 177.300 -0.001 0.000 1.184 114 P CA 0.666 63.771 63.100 0.009 0.000 0.760 114 P CB -0.090 31.632 31.700 0.038 0.000 0.884 115 T N 0.550 115.095 114.554 -0.016 0.000 2.829 115 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 115 T C -0.247 174.389 174.700 -0.107 0.000 0.999 115 T CA -0.530 61.545 62.100 -0.041 0.000 0.983 115 T CB 1.268 70.129 68.868 -0.012 0.000 0.968 115 T HN -0.160 nan 8.240 nan 0.000 0.446 116 L N 3.714 124.874 121.223 -0.105 0.000 2.283 116 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 116 L C 0.569 177.339 176.870 -0.166 0.000 1.033 116 L CA -0.697 54.074 54.840 -0.115 0.000 0.848 116 L CB 0.603 42.622 42.059 -0.066 0.000 1.226 116 L HN 0.424 nan 8.230 nan 0.000 0.429 117 R N 4.564 124.908 120.500 -0.260 0.000 2.429 117 R HA 0.346 4.686 4.340 -0.000 0.000 0.302 117 R C -0.269 175.983 176.300 -0.079 0.000 1.268 117 R CA -0.276 55.619 56.100 -0.343 0.000 1.090 117 R CB 0.132 30.175 30.300 -0.427 0.000 1.102 117 R HN 0.543 nan 8.270 nan 0.000 0.522 118 L N 1.247 122.476 121.223 0.009 0.000 2.475 118 L HA 0.219 4.559 4.340 -0.000 0.000 0.250 118 L C 0.821 177.760 176.870 0.115 0.000 1.224 118 L CA -0.476 54.401 54.840 0.062 0.000 0.821 118 L CB 0.082 42.183 42.059 0.070 0.000 1.141 118 L HN 0.525 nan 8.230 nan 0.000 0.494 119 H N -0.131 118.948 119.070 0.015 0.000 2.517 119 H HA 0.354 4.910 4.556 -0.000 0.000 0.346 119 H C -2.452 172.887 175.328 0.019 0.000 1.222 119 H CA -1.782 54.274 56.048 0.013 0.000 1.314 119 H CB 1.730 31.492 29.762 -0.000 0.000 1.609 119 H HN 0.226 nan 8.280 nan 0.000 0.571 120 P HA 0.060 nan 4.420 nan 0.000 0.271 120 P C -2.574 174.754 177.300 0.047 0.000 1.216 120 P CA -0.976 62.022 63.100 -0.169 0.000 0.771 120 P CB 0.284 31.797 31.700 -0.313 0.000 0.864 121 P HA -0.058 nan 4.420 nan 0.000 0.258 121 P C -0.415 176.920 177.300 0.058 0.000 1.187 121 P CA 0.434 63.574 63.100 0.065 0.000 0.767 121 P CB 0.444 32.174 31.700 0.050 0.000 0.770 122 R N 2.938 123.493 120.500 0.091 0.000 2.421 122 R HA 0.312 4.652 4.340 -0.000 0.000 0.305 122 R C 1.381 177.701 176.300 0.033 0.000 1.039 122 R CA 0.304 56.443 56.100 0.065 0.000 1.003 122 R CB -0.634 29.694 30.300 0.047 0.000 0.959 122 R HN 0.819 nan 8.270 nan 0.000 0.427 123 G N 1.281 110.091 108.800 0.018 0.000 2.175 123 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 123 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 123 G C 0.526 175.425 174.900 -0.001 0.000 0.982 123 G CA 0.037 45.143 45.100 0.010 0.000 0.641 123 G HN 1.238 nan 8.290 nan 0.000 0.527 124 G N -0.414 108.370 108.800 -0.027 0.000 2.755 124 G HA2 0.257 4.217 3.960 -0.000 0.000 0.686 124 G HA3 0.257 4.217 3.960 -0.000 0.000 0.686 124 G C -0.081 174.817 174.900 -0.003 0.000 1.427 124 G CA 0.481 45.529 45.100 -0.087 0.000 0.873 124 G HN 2.111 nan 8.290 nan 0.000 0.580 125 H N -0.775 118.315 119.070 0.033 0.000 2.530 125 H HA 0.595 5.151 4.556 -0.000 0.000 0.342 125 H C 0.082 175.432 175.328 0.037 0.000 1.312 125 H CA -0.259 55.813 56.048 0.041 0.000 1.376 125 H CB 1.419 31.210 29.762 0.048 0.000 1.692 125 H HN 0.339 nan 8.280 nan 0.000 0.622 126 D N -0.175 120.363 120.400 0.231 0.000 2.352 126 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 126 D C 0.677 177.038 176.300 0.102 0.000 1.055 126 D CA 1.128 55.202 54.000 0.124 0.000 0.891 126 D CB 0.025 40.854 40.800 0.048 0.000 0.897 126 D HN 0.812 nan 8.370 nan 0.000 0.529 127 G N 0.140 109.010 108.800 0.117 0.000 2.742 127 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 127 G C 0.176 174.989 174.900 -0.145 0.000 1.220 127 G CA -0.384 44.744 45.100 0.047 0.000 0.783 127 G HN 0.202 nan 8.290 nan 0.000 0.646 128 V N -1.867 117.977 119.914 -0.116 0.000 3.177 128 V HA 0.484 4.604 4.120 -0.000 0.000 0.342 128 V C 1.279 177.275 176.094 -0.164 0.000 1.379 128 V CA 0.745 62.950 62.300 -0.159 0.000 1.191 128 V CB 0.097 31.858 31.823 -0.103 0.000 1.167 128 V HN 0.659 nan 8.190 nan 0.000 0.471 129 K N -0.402 119.874 120.400 -0.206 0.000 2.380 129 K HA 0.348 4.668 4.320 -0.000 0.000 0.198 129 K C -0.118 176.075 176.600 -0.678 0.000 1.070 129 K CA 0.018 56.061 56.287 -0.406 0.000 1.040 129 K CB 0.473 32.711 32.500 -0.437 0.000 0.903 129 K HN 0.575 nan 8.250 nan 0.000 0.549 130 H N -0.193 118.833 119.070 -0.073 0.000 2.928 130 H HA 0.302 4.858 4.556 -0.000 0.000 0.371 130 H C -2.652 172.626 175.328 -0.083 0.000 1.186 130 H CA -2.008 53.998 56.048 -0.071 0.000 1.134 130 H CB 2.069 31.797 29.762 -0.056 0.000 1.824 130 H HN -0.137 nan 8.280 nan 0.000 0.554 131 P HA 0.091 nan 4.420 nan 0.000 0.282 131 P C 0.896 178.160 177.300 -0.060 0.000 1.287 131 P CA -0.444 62.644 63.100 -0.021 0.000 0.792 131 P CB 1.628 33.314 31.700 -0.023 0.000 1.163 132 V N 0.702 120.530 119.914 -0.143 0.000 2.261 132 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 132 V C 2.433 178.439 176.094 -0.147 0.000 1.047 132 V CA 2.080 64.246 62.300 -0.222 0.000 1.015 132 V CB -1.367 30.226 31.823 -0.384 0.000 0.642 132 V HN 0.584 nan 8.190 nan 0.000 0.446 133 K N -0.324 120.006 120.400 -0.117 0.000 2.442 133 K HA -0.179 4.141 4.320 -0.000 0.000 0.199 133 K C 1.601 178.155 176.600 -0.076 0.000 1.044 133 K CA 1.197 57.431 56.287 -0.087 0.000 0.941 133 K CB -0.109 32.352 32.500 -0.066 0.000 0.759 133 K HN 0.575 nan 8.250 nan 0.000 0.472 134 E N -1.000 119.156 120.200 -0.072 0.000 2.538 134 E HA 0.063 4.413 4.350 -0.000 0.000 0.207 134 E C 0.506 177.044 176.600 -0.103 0.000 1.002 134 E CA 0.110 56.456 56.400 -0.089 0.000 0.952 134 E CB 0.979 30.637 29.700 -0.071 0.000 1.031 134 E HN 0.411 nan 8.360 nan 0.000 0.476 135 G N 0.966 109.719 108.800 -0.080 0.000 2.157 135 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 135 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 135 G C 0.519 175.402 174.900 -0.029 0.000 0.979 135 G CA -0.125 44.936 45.100 -0.064 0.000 0.650 135 G HN 0.457 nan 8.290 nan 0.000 0.529 136 G N -1.250 107.544 108.800 -0.010 0.000 2.510 136 G HA2 0.514 4.474 3.960 -0.000 0.000 0.280 136 G HA3 0.514 4.474 3.960 -0.000 0.000 0.280 136 G C 0.465 175.337 174.900 -0.047 0.000 1.386 136 G CA 0.595 45.706 45.100 0.017 0.000 1.047 136 G HN 0.422 nan 8.290 nan 0.000 0.527 137 Q N -1.568 118.196 119.800 -0.060 0.000 2.189 137 Q HA 0.328 4.668 4.340 -0.000 0.000 0.223 137 Q C 0.454 176.506 176.000 0.087 0.000 0.828 137 Q CA -0.109 55.687 55.803 -0.012 0.000 0.967 137 Q CB 0.029 28.700 28.738 -0.111 0.000 1.139 137 Q HN 0.425 nan 8.270 nan 0.000 0.497 138 L N -0.220 121.007 121.223 0.008 0.000 2.418 138 L HA 0.635 4.975 4.340 -0.000 0.000 0.265 138 L C 0.980 177.895 176.870 0.074 0.000 1.143 138 L CA 0.071 54.931 54.840 0.033 0.000 0.809 138 L CB 0.667 42.694 42.059 -0.055 0.000 1.124 138 L HN 0.324 nan 8.230 nan 0.000 0.456 139 G N 1.331 110.201 108.800 0.117 0.000 2.632 139 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.224 139 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.224 139 G C -0.545 174.230 174.900 -0.208 0.000 1.341 139 G CA -0.310 44.846 45.100 0.094 0.000 0.880 139 G HN 0.758 nan 8.290 nan 0.000 0.566 140 K N 0.440 120.485 120.400 -0.592 0.000 2.382 140 K HA 0.434 4.754 4.320 -0.000 0.000 0.275 140 K C 0.399 176.783 176.600 -0.361 0.000 1.009 140 K CA -0.056 55.572 56.287 -1.099 0.000 0.970 140 K CB 0.078 32.134 32.500 -0.739 0.000 0.934 140 K HN 0.625 nan 8.250 nan 0.000 0.479 141 H N 1.026 119.758 119.070 -0.563 0.000 2.812 141 H HA 0.175 4.731 4.556 -0.000 0.000 0.355 141 H C -0.739 174.476 175.328 -0.189 0.000 1.207 141 H CA -1.174 54.703 56.048 -0.284 0.000 1.217 141 H CB 1.614 31.249 29.762 -0.211 0.000 1.874 141 H HN 0.627 nan 8.280 nan 0.000 0.581 142 D N -0.205 120.196 120.400 0.002 0.000 2.354 142 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 142 D C 0.851 177.170 176.300 0.031 0.000 1.138 142 D CA -0.020 53.979 54.000 -0.002 0.000 0.958 142 D CB 1.561 42.352 40.800 -0.014 0.000 1.144 142 D HN 0.443 nan 8.370 nan 0.000 0.458 143 T N 0.285 114.858 114.554 0.031 0.000 2.821 143 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 143 T C 1.563 176.284 174.700 0.035 0.000 1.046 143 T CA 1.198 63.322 62.100 0.040 0.000 1.139 143 T CB 0.006 68.897 68.868 0.039 0.000 0.871 143 T HN 0.496 nan 8.240 nan 0.000 0.454 144 E N 0.406 120.623 120.200 0.027 0.000 2.208 144 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 144 E C 2.354 178.975 176.600 0.035 0.000 0.988 144 E CA 0.893 57.308 56.400 0.025 0.000 0.828 144 E CB -0.328 29.381 29.700 0.014 0.000 0.763 144 E HN 0.493 nan 8.360 nan 0.000 0.478 145 G N 1.369 110.194 108.800 0.042 0.000 2.394 145 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 145 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 145 G C 1.557 176.552 174.900 0.159 0.000 1.165 145 G CA 0.251 45.399 45.100 0.080 0.000 0.784 145 G HN 0.220 nan 8.290 nan 0.000 0.535 146 I N 1.443 122.080 120.570 0.111 0.000 2.353 146 I HA -0.049 4.121 4.170 -0.000 0.000 0.248 146 I C 2.050 178.182 176.117 0.025 0.000 1.119 146 I CA 1.094 62.410 61.300 0.027 0.000 1.417 146 I CB -0.559 37.434 38.000 -0.012 0.000 1.078 146 I HN 0.073 nan 8.210 nan 0.000 0.421 147 D N 0.903 121.324 120.400 0.035 0.000 2.117 147 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 147 D C 1.828 178.147 176.300 0.032 0.000 0.987 147 D CA 1.180 55.197 54.000 0.028 0.000 0.829 147 D CB -0.152 40.664 40.800 0.027 0.000 0.961 147 D HN 0.311 nan 8.370 nan 0.000 0.460 148 D N -0.044 120.382 120.400 0.043 0.000 2.097 148 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 148 D C 2.172 178.503 176.300 0.052 0.000 0.989 148 D CA 0.461 54.488 54.000 0.045 0.000 0.827 148 D CB -0.322 40.509 40.800 0.050 0.000 0.966 148 D HN 0.132 nan 8.370 nan 0.000 0.456 149 L N 1.139 122.400 121.223 0.063 0.000 1.970 149 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 149 L C 2.411 179.308 176.870 0.045 0.000 1.071 149 L CA 1.458 56.336 54.840 0.064 0.000 0.751 149 L CB -0.830 41.255 42.059 0.043 0.000 0.889 149 L HN -0.002 nan 8.230 nan 0.000 0.432 150 L N -0.756 120.482 121.223 0.025 0.000 2.081 150 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 150 L C 2.501 179.385 176.870 0.024 0.000 1.080 150 L CA 1.674 56.527 54.840 0.021 0.000 0.754 150 L CB -0.596 41.469 42.059 0.010 0.000 0.893 150 L HN 0.414 nan 8.230 nan 0.000 0.433 151 E N -0.300 119.914 120.200 0.024 0.000 2.158 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 151 E C 2.257 178.870 176.600 0.021 0.000 0.982 151 E CA 0.831 57.242 56.400 0.018 0.000 0.823 151 E CB -0.040 29.670 29.700 0.016 0.000 0.766 151 E HN 0.474 nan 8.360 nan 0.000 0.468 152 A N 0.510 123.352 122.820 0.036 0.000 2.015 152 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 152 A C 1.854 179.477 177.584 0.064 0.000 1.163 152 A CA 0.945 53.009 52.037 0.045 0.000 0.646 152 A CB -0.130 18.904 19.000 0.057 0.000 0.806 152 A HN 0.154 nan 8.150 nan 0.000 0.448 153 M N -0.024 119.617 119.600 0.069 0.000 2.404 153 M HA 0.132 4.612 4.480 -0.000 0.000 0.271 153 M C 1.021 177.364 176.300 0.072 0.000 1.128 153 M CA -0.276 55.087 55.300 0.104 0.000 0.982 153 M CB 0.013 32.671 32.600 0.097 0.000 1.445 153 M HN 0.404 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.513 120.500 0.022 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535