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 2isk_1_H DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.874 176.870 0.006 0.000 1.165 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.060 42.059 0.001 0.000 0.961 10 T N -0.682 113.877 114.554 0.009 0.000 2.864 10 T HA 0.777 5.126 4.350 -0.001 0.000 0.299 10 T C -0.663 174.046 174.700 0.015 0.000 1.166 10 T CA 0.187 62.294 62.100 0.011 0.000 1.007 10 T CB 1.748 70.623 68.868 0.011 0.000 1.219 10 T HN 1.272 nan 8.240 nan 0.000 0.506 11 A N 1.352 124.180 122.820 0.014 0.000 2.555 11 A HA 0.618 4.938 4.320 -0.001 0.000 0.233 11 A C 0.510 178.110 177.584 0.026 0.000 1.060 11 A CA 0.456 52.504 52.037 0.018 0.000 0.759 11 A CB -0.757 18.252 19.000 0.015 0.000 0.995 11 A HN 1.575 nan 8.150 nan 0.000 0.506 12 A N 0.851 123.691 122.820 0.033 0.000 2.606 12 A HA 0.926 5.246 4.320 -0.001 0.000 0.293 12 A C -0.049 177.569 177.584 0.058 0.000 1.082 12 A CA 0.072 52.141 52.037 0.052 0.000 0.685 12 A CB 1.244 20.278 19.000 0.056 0.000 1.284 12 A HN 2.469 nan 8.150 nan 0.000 0.408 13 G N -1.129 107.724 108.800 0.088 0.000 2.554 13 G HA2 0.737 4.696 3.960 -0.001 0.000 0.306 13 G HA3 0.737 4.696 3.960 -0.001 0.000 0.306 13 G C -0.209 174.776 174.900 0.142 0.000 1.320 13 G CA 0.259 45.412 45.100 0.087 0.000 0.800 13 G HN 1.990 nan 8.290 nan 0.000 0.481 14 A N -0.665 122.229 122.820 0.122 0.000 2.466 14 A HA 0.570 4.890 4.320 -0.001 0.000 0.238 14 A C -0.205 177.559 177.584 0.300 0.000 1.074 14 A CA 0.038 52.170 52.037 0.157 0.000 0.774 14 A CB -0.103 18.958 19.000 0.103 0.000 1.015 14 A HN 0.543 nan 8.150 nan 0.000 0.498 15 F N 0.682 120.646 119.950 0.024 0.000 2.435 15 F HA 0.319 4.846 4.527 -0.001 0.000 0.316 15 F C 1.691 177.507 175.800 0.027 0.000 1.220 15 F CA -0.336 57.676 58.000 0.021 0.000 1.241 15 F CB 0.615 39.627 39.000 0.020 0.000 1.234 15 F HN 0.717 nan 8.300 nan 0.000 0.569 16 S N -0.065 115.723 115.700 0.147 0.000 2.589 16 S HA 0.043 4.512 4.470 -0.001 0.000 0.265 16 S C 1.433 176.102 174.600 0.115 0.000 1.342 16 S CA 0.009 58.261 58.200 0.086 0.000 1.005 16 S CB 0.871 64.085 63.200 0.023 0.000 0.909 16 S HN 0.690 nan 8.310 nan 0.000 0.555 17 S N 1.029 116.776 115.700 0.080 0.000 2.369 17 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 17 S C 1.334 175.986 174.600 0.087 0.000 1.043 17 S CA 2.283 60.528 58.200 0.076 0.000 1.074 17 S CB -1.264 61.964 63.200 0.046 0.000 0.962 17 S HN 0.855 nan 8.310 nan 0.000 0.433 18 D N 0.359 120.800 120.400 0.068 0.000 2.144 18 D HA -0.027 4.613 4.640 -0.001 0.000 0.200 18 D C 2.185 178.543 176.300 0.097 0.000 0.978 18 D CA 1.190 55.231 54.000 0.068 0.000 0.833 18 D CB -0.123 40.702 40.800 0.042 0.000 0.961 18 D HN 0.582 nan 8.370 nan 0.000 0.470 19 E N 0.136 120.400 120.200 0.106 0.000 2.085 19 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 19 E C 2.161 178.922 176.600 0.269 0.000 0.994 19 E CA 0.713 57.208 56.400 0.158 0.000 0.801 19 E CB 0.022 29.781 29.700 0.099 0.000 0.743 19 E HN 0.152 nan 8.360 nan 0.000 0.453 20 R N 0.238 120.901 120.500 0.271 0.000 2.081 20 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 20 R C 2.312 178.790 176.300 0.296 0.000 1.131 20 R CA 1.248 57.508 56.100 0.266 0.000 0.960 20 R CB -0.221 30.233 30.300 0.256 0.000 0.856 20 R HN 0.133 nan 8.270 nan 0.000 0.436 21 A N 0.567 123.518 122.820 0.218 0.000 1.902 21 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 21 A C 2.297 179.981 177.584 0.168 0.000 1.181 21 A CA 1.761 53.910 52.037 0.188 0.000 0.623 21 A CB -0.755 18.308 19.000 0.105 0.000 0.818 21 A HN 0.465 nan 8.150 nan 0.000 0.443 22 A N -0.564 122.335 122.820 0.131 0.000 1.877 22 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 22 A C 2.237 179.867 177.584 0.076 0.000 1.186 22 A CA 1.846 53.941 52.037 0.097 0.000 0.620 22 A CB -0.992 18.061 19.000 0.089 0.000 0.822 22 A HN 0.408 nan 8.150 nan 0.000 0.443 23 V N -1.537 118.412 119.914 0.058 0.000 2.343 23 V HA -0.295 3.825 4.120 -0.001 0.000 0.247 23 V C 2.357 178.368 176.094 -0.139 0.000 1.051 23 V CA 2.049 64.307 62.300 -0.070 0.000 1.036 23 V CB -1.040 30.666 31.823 -0.195 0.000 0.654 23 V HN 0.685 nan 8.190 nan 0.000 0.451 24 Y N -0.203 120.098 120.300 0.002 0.000 2.352 24 Y HA -0.128 4.422 4.550 -0.001 0.000 0.292 24 Y C 2.702 178.597 175.900 -0.008 0.000 1.136 24 Y CA 1.591 59.684 58.100 -0.012 0.000 1.227 24 Y CB -0.213 38.239 38.460 -0.013 0.000 0.991 24 Y HN 0.066 nan 8.280 nan 0.000 0.545 25 R N 0.306 120.888 120.500 0.135 0.000 2.075 25 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 25 R C 2.387 178.715 176.300 0.046 0.000 1.126 25 R CA 1.137 57.286 56.100 0.082 0.000 0.963 25 R CB -0.392 29.950 30.300 0.070 0.000 0.858 25 R HN 0.318 nan 8.270 nan 0.000 0.435 26 A N 1.311 124.148 122.820 0.029 0.000 1.865 26 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 26 A C 2.164 179.737 177.584 -0.017 0.000 1.191 26 A CA 1.590 53.633 52.037 0.011 0.000 0.623 26 A CB -0.625 18.377 19.000 0.004 0.000 0.826 26 A HN 0.344 nan 8.150 nan 0.000 0.444 27 I N -0.596 119.951 120.570 -0.037 0.000 2.163 27 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 27 I C 2.424 178.516 176.117 -0.041 0.000 1.085 27 I CA 1.850 63.113 61.300 -0.061 0.000 1.347 27 I CB -0.460 37.495 38.000 -0.074 0.000 1.044 27 I HN 0.434 nan 8.210 nan 0.000 0.408 28 E N -0.227 119.979 120.200 0.011 0.000 2.358 28 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 28 E C 1.721 178.321 176.600 0.000 0.000 1.010 28 E CA 1.506 57.914 56.400 0.013 0.000 0.856 28 E CB 0.102 29.831 29.700 0.049 0.000 0.795 28 E HN 0.584 nan 8.360 nan 0.000 0.504 29 T N -1.254 113.302 114.554 0.003 0.000 3.010 29 T HA 0.105 4.454 4.350 -0.001 0.000 0.257 29 T C 0.641 175.345 174.700 0.006 0.000 1.020 29 T CA -0.639 61.468 62.100 0.011 0.000 0.938 29 T CB -0.048 68.836 68.868 0.027 0.000 1.049 29 T HN -0.027 nan 8.240 nan 0.000 0.522 30 R N 1.617 122.100 120.500 -0.029 0.000 2.590 30 R HA 0.558 4.898 4.340 -0.001 0.000 0.274 30 R C -0.114 176.150 176.300 -0.060 0.000 1.061 30 R CA -0.396 55.683 56.100 -0.036 0.000 1.081 30 R CB 0.375 30.604 30.300 -0.119 0.000 0.984 30 R HN 0.038 nan 8.270 nan 0.000 0.448 31 R N 0.981 121.515 120.500 0.057 0.000 2.867 31 R HA 0.252 4.591 4.340 -0.001 0.000 0.268 31 R C -1.108 175.380 176.300 0.312 0.000 1.014 31 R CA -0.933 55.223 56.100 0.094 0.000 0.946 31 R CB 1.738 32.100 30.300 0.103 0.000 1.208 31 R HN 0.829 nan 8.270 nan 0.000 0.477 32 D N 1.997 122.573 120.400 0.294 0.000 2.347 32 D HA 0.183 4.822 4.640 -0.001 0.000 0.235 32 D C -0.655 175.764 176.300 0.198 0.000 1.149 32 D CA -0.210 54.075 54.000 0.476 0.000 0.850 32 D CB 1.064 42.114 40.800 0.417 0.000 1.061 32 D HN 0.054 nan 8.370 nan 0.000 0.487 33 V N 5.066 125.055 119.914 0.126 0.000 2.509 33 V HA 0.332 4.452 4.120 -0.001 0.000 0.284 33 V C 1.001 177.017 176.094 -0.130 0.000 1.047 33 V CA -0.370 61.846 62.300 -0.139 0.000 0.952 33 V CB 1.673 33.205 31.823 -0.484 0.000 0.988 33 V HN 0.559 nan 8.190 nan 0.000 0.469 34 R N 1.441 121.867 120.500 -0.122 0.000 2.444 34 R HA 0.209 4.548 4.340 -0.001 0.000 0.201 34 R C 0.738 177.087 176.300 0.083 0.000 0.861 34 R CA 0.074 56.215 56.100 0.068 0.000 1.034 34 R CB 0.193 30.514 30.300 0.034 0.000 1.347 34 R HN 0.710 nan 8.270 nan 0.000 0.659 35 D N -0.393 119.993 120.400 -0.022 0.000 2.500 35 D HA 0.084 4.723 4.640 -0.001 0.000 0.217 35 D C 0.241 176.534 176.300 -0.011 0.000 1.159 35 D CA 0.262 54.284 54.000 0.036 0.000 0.828 35 D CB 0.619 41.453 40.800 0.057 0.000 1.039 35 D HN -0.043 nan 8.370 nan 0.000 0.512 36 E N -0.730 119.377 120.200 -0.155 0.000 2.474 36 E HA 0.187 4.537 4.350 -0.001 0.000 0.195 36 E C -0.341 176.209 176.600 -0.084 0.000 1.039 36 E CA -0.202 56.129 56.400 -0.115 0.000 0.881 36 E CB -0.035 29.592 29.700 -0.120 0.000 0.970 36 E HN 0.184 nan 8.360 nan 0.000 0.486 37 F N 1.046 121.025 119.950 0.049 0.000 2.608 37 F HA 0.060 4.586 4.527 -0.001 0.000 0.380 37 F C 0.783 176.612 175.800 0.049 0.000 1.083 37 F CA 0.128 58.155 58.000 0.044 0.000 1.266 37 F CB 0.114 39.127 39.000 0.023 0.000 1.076 37 F HN -0.107 nan 8.300 nan 0.000 0.574 38 L N 5.812 127.201 121.223 0.277 0.000 2.352 38 L HA 0.352 4.691 4.340 -0.001 0.000 0.269 38 L C -1.174 175.797 176.870 0.168 0.000 1.034 38 L CA -1.738 53.214 54.840 0.187 0.000 0.806 38 L CB 1.338 43.505 42.059 0.180 0.000 1.244 38 L HN 0.401 nan 8.230 nan 0.000 0.447 39 P HA -0.095 nan 4.420 nan 0.000 0.233 39 P C 0.184 177.543 177.300 0.097 0.000 1.167 39 P CA 0.298 63.446 63.100 0.080 0.000 0.770 39 P CB 0.169 31.899 31.700 0.049 0.000 0.837 40 E N 2.341 122.626 120.200 0.143 0.000 2.652 40 E HA 0.016 4.366 4.350 -0.001 0.000 0.255 40 E C -2.069 174.670 176.600 0.233 0.000 0.952 40 E CA -1.333 55.172 56.400 0.174 0.000 0.947 40 E CB -0.194 29.616 29.700 0.183 0.000 0.912 40 E HN 0.158 nan 8.360 nan 0.000 0.489 41 P HA 0.063 nan 4.420 nan 0.000 0.272 41 P C -1.169 176.246 177.300 0.192 0.000 1.223 41 P CA -0.318 62.852 63.100 0.118 0.000 0.784 41 P CB 0.520 32.261 31.700 0.067 0.000 0.923 42 L N 1.854 123.109 121.223 0.052 0.000 2.257 42 L HA 0.264 4.603 4.340 -0.001 0.000 0.290 42 L C 0.734 177.615 176.870 0.018 0.000 1.044 42 L CA 0.120 54.954 54.840 -0.009 0.000 0.810 42 L CB 0.312 42.253 42.059 -0.196 0.000 1.193 42 L HN 0.385 nan 8.230 nan 0.000 0.425 43 S N 1.457 117.200 115.700 0.072 0.000 2.576 43 S HA 0.019 4.488 4.470 -0.001 0.000 0.272 43 S C 1.117 175.714 174.600 -0.005 0.000 1.352 43 S CA -0.105 58.118 58.200 0.039 0.000 1.021 43 S CB 0.555 63.790 63.200 0.058 0.000 0.887 43 S HN 0.759 nan 8.310 nan 0.000 0.542 44 E N 0.846 121.039 120.200 -0.012 0.000 2.077 44 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 44 E C 1.410 177.990 176.600 -0.033 0.000 0.989 44 E CA 1.559 57.941 56.400 -0.030 0.000 0.800 44 E CB -0.156 29.530 29.700 -0.023 0.000 0.746 44 E HN 0.796 nan 8.360 nan 0.000 0.452 45 E N 0.732 120.922 120.200 -0.016 0.000 2.051 45 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 45 E C 1.925 178.512 176.600 -0.021 0.000 0.991 45 E CA 0.851 57.242 56.400 -0.014 0.000 0.799 45 E CB -0.441 29.259 29.700 0.001 0.000 0.748 45 E HN 0.237 nan 8.360 nan 0.000 0.449 46 L N 0.792 122.008 121.223 -0.010 0.000 1.989 46 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 46 L C 2.032 178.858 176.870 -0.073 0.000 1.071 46 L CA 1.716 56.543 54.840 -0.021 0.000 0.749 46 L CB -0.601 41.461 42.059 0.004 0.000 0.890 46 L HN 0.158 nan 8.230 nan 0.000 0.431 47 I N -0.127 120.386 120.570 -0.095 0.000 2.264 47 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 47 I C 2.594 178.622 176.117 -0.148 0.000 1.111 47 I CA 1.265 62.482 61.300 -0.140 0.000 1.382 47 I CB -0.789 37.128 38.000 -0.138 0.000 1.060 47 I HN 0.431 nan 8.210 nan 0.000 0.418 48 A N 0.819 123.574 122.820 -0.109 0.000 1.933 48 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 48 A C 2.422 179.946 177.584 -0.100 0.000 1.175 48 A CA 1.337 53.311 52.037 -0.104 0.000 0.628 48 A CB -0.490 18.471 19.000 -0.065 0.000 0.814 48 A HN 0.330 nan 8.150 nan 0.000 0.444 49 R N -0.548 119.905 120.500 -0.078 0.000 2.066 49 R HA -0.019 4.320 4.340 -0.001 0.000 0.232 49 R C 2.067 178.312 176.300 -0.091 0.000 1.131 49 R CA 1.413 57.477 56.100 -0.061 0.000 0.955 49 R CB -0.550 29.729 30.300 -0.034 0.000 0.851 49 R HN 0.519 nan 8.270 nan 0.000 0.432 50 L N 0.698 121.847 121.223 -0.124 0.000 2.046 50 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 50 L C 2.433 179.155 176.870 -0.247 0.000 1.077 50 L CA 1.245 55.988 54.840 -0.161 0.000 0.747 50 L CB -0.499 41.452 42.059 -0.179 0.000 0.896 50 L HN 0.194 nan 8.230 nan 0.000 0.432 51 L N -0.463 120.567 121.223 -0.322 0.000 2.093 51 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 51 L C 2.710 179.397 176.870 -0.305 0.000 1.085 51 L CA 1.199 55.733 54.840 -0.511 0.000 0.755 51 L CB -1.120 40.605 42.059 -0.557 0.000 0.904 51 L HN 0.307 nan 8.230 nan 0.000 0.435 52 G N -0.217 108.490 108.800 -0.154 0.000 2.422 52 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 52 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 52 G C 1.778 176.676 174.900 -0.003 0.000 1.146 52 G CA 0.823 45.908 45.100 -0.026 0.000 0.769 52 G HN 0.457 nan 8.290 nan 0.000 0.547 53 A N 1.166 123.950 122.820 -0.060 0.000 1.902 53 A HA 0.295 4.615 4.320 -0.001 0.000 0.217 53 A C 2.812 180.348 177.584 -0.080 0.000 1.181 53 A CA 2.152 54.161 52.037 -0.047 0.000 0.623 53 A CB -0.750 18.219 19.000 -0.052 0.000 0.818 53 A HN 0.758 nan 8.150 nan 0.000 0.443 54 A N -1.214 121.507 122.820 -0.167 0.000 1.933 54 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 54 A C 2.031 179.436 177.584 -0.299 0.000 1.175 54 A CA 2.043 53.929 52.037 -0.252 0.000 0.628 54 A CB -0.820 17.968 19.000 -0.354 0.000 0.814 54 A HN 0.675 nan 8.150 nan 0.000 0.444 55 H N -0.162 118.784 119.070 -0.206 0.000 2.521 55 H HA 0.040 4.595 4.556 -0.001 0.000 0.286 55 H C 1.628 177.069 175.328 0.188 0.000 1.034 55 H CA 1.350 57.438 56.048 0.066 0.000 1.278 55 H CB 0.069 29.953 29.762 0.204 0.000 1.386 55 H HN 0.426 nan 8.280 nan 0.000 0.567 56 Q N -0.077 119.764 119.800 0.069 0.000 2.444 56 Q HA 0.214 4.553 4.340 -0.001 0.000 0.206 56 Q C 0.630 176.672 176.000 0.069 0.000 0.948 56 Q CA 0.409 56.251 55.803 0.065 0.000 0.946 56 Q CB 0.243 29.011 28.738 0.051 0.000 1.027 56 Q HN 0.431 nan 8.270 nan 0.000 0.513 57 A N 3.163 125.994 122.820 0.019 0.000 2.346 57 A HA 0.360 4.680 4.320 -0.001 0.000 0.252 57 A C -1.915 175.819 177.584 0.250 0.000 1.089 57 A CA -0.899 51.169 52.037 0.052 0.000 0.797 57 A CB -0.300 18.631 19.000 -0.116 0.000 1.047 57 A HN -0.000 nan 8.150 nan 0.000 0.494 58 P HA 0.393 nan 4.420 nan 0.000 0.276 58 P C -0.774 176.763 177.300 0.395 0.000 1.261 58 P CA -0.144 63.110 63.100 0.257 0.000 0.800 58 P CB 1.240 33.036 31.700 0.160 0.000 1.066 59 S N -1.000 114.901 115.700 0.334 0.000 2.584 59 S HA 0.164 4.634 4.470 -0.001 0.000 0.280 59 S C -0.610 174.104 174.600 0.191 0.000 1.162 59 S CA -0.922 57.445 58.200 0.278 0.000 0.951 59 S CB 0.641 63.934 63.200 0.155 0.000 1.108 59 S HN 0.354 nan 8.310 nan 0.000 0.464 60 V N 3.978 123.979 119.914 0.146 0.000 2.681 60 V HA 0.380 4.500 4.120 -0.001 0.000 0.306 60 V C 1.680 177.831 176.094 0.095 0.000 1.077 60 V CA 2.304 64.671 62.300 0.112 0.000 1.224 60 V CB -0.001 31.877 31.823 0.091 0.000 0.879 60 V HN 2.422 nan 8.190 nan 0.000 0.494 61 G N 5.978 114.840 108.800 0.103 0.000 2.244 61 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.274 61 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.274 61 G C 0.498 175.506 174.900 0.180 0.000 1.002 61 G CA 0.640 45.803 45.100 0.105 0.000 0.740 61 G HN 2.097 nan 8.290 nan 0.000 0.516 62 F N -2.045 117.895 119.950 -0.016 0.000 3.093 62 F HA -0.272 4.254 4.527 -0.001 0.000 0.287 62 F C 1.545 177.290 175.800 -0.092 0.000 0.882 62 F CA 1.434 59.412 58.000 -0.037 0.000 1.063 62 F CB -1.482 37.507 39.000 -0.019 0.000 1.097 62 F HN 0.465 nan 8.300 nan 0.000 0.604 63 M N 0.527 120.072 119.600 -0.091 0.000 2.213 63 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 63 M C 1.098 177.134 176.300 -0.440 0.000 1.062 63 M CA 2.472 57.638 55.300 -0.224 0.000 1.105 63 M CB -0.182 32.331 32.600 -0.145 0.000 1.385 63 M HN 0.440 nan 8.290 nan 0.000 0.417 64 Q N -0.103 119.325 119.800 -0.619 0.000 2.443 64 Q HA -0.175 4.164 4.340 -0.001 0.000 0.337 64 Q C -1.823 173.509 176.000 -1.113 0.000 1.401 64 Q CA 0.226 55.320 55.803 -1.181 0.000 0.943 64 Q CB -1.399 26.846 28.738 -0.822 0.000 1.177 64 Q HN 0.482 nan 8.270 nan 0.000 0.394 65 P HA -0.143 nan 4.420 nan 0.000 0.234 65 P C -0.007 177.091 177.300 -0.336 0.000 1.167 65 P CA 0.902 63.739 63.100 -0.438 0.000 0.763 65 P CB -0.098 31.475 31.700 -0.212 0.000 0.835 66 W N 0.887 122.115 121.300 -0.120 0.000 2.161 66 W HA 0.550 5.209 4.660 -0.001 0.000 0.344 66 W C -0.088 176.174 176.519 -0.429 0.000 1.262 66 W CA -0.591 56.567 57.345 -0.313 0.000 1.270 66 W CB -0.354 28.853 29.460 -0.422 0.000 1.126 66 W HN -0.256 nan 8.180 nan 0.000 0.598 67 N N 0.430 118.905 118.700 -0.376 0.000 2.396 67 N HA 0.453 5.192 4.740 -0.001 0.000 0.275 67 N C -2.171 172.935 175.510 -0.674 0.000 1.218 67 N CA -0.726 52.101 53.050 -0.372 0.000 0.812 67 N CB 2.132 40.518 38.487 -0.169 0.000 1.592 67 N HN 0.361 nan 8.380 nan 0.000 0.480 68 F N 0.497 120.436 119.950 -0.018 0.000 2.536 68 F HA 0.382 4.909 4.527 -0.001 0.000 0.322 68 F C 0.077 175.805 175.800 -0.119 0.000 1.144 68 F CA -0.833 57.109 58.000 -0.097 0.000 0.924 68 F CB 1.596 40.526 39.000 -0.117 0.000 1.181 68 F HN -0.039 nan 8.300 nan 0.000 0.438 69 V N 5.166 125.067 119.914 -0.022 0.000 2.304 69 V HA 0.280 4.400 4.120 -0.001 0.000 0.269 69 V C 0.111 176.124 176.094 -0.135 0.000 1.036 69 V CA -0.646 61.610 62.300 -0.072 0.000 0.840 69 V CB 0.892 32.657 31.823 -0.096 0.000 1.036 69 V HN 0.566 nan 8.190 nan 0.000 0.466 70 L N 5.667 126.830 121.223 -0.100 0.000 2.410 70 L HA 0.378 4.718 4.340 -0.001 0.000 0.273 70 L C -0.296 176.496 176.870 -0.130 0.000 1.144 70 L CA -0.104 54.653 54.840 -0.138 0.000 0.863 70 L CB 0.838 42.833 42.059 -0.106 0.000 1.140 70 L HN 0.330 nan 8.230 nan 0.000 0.463 71 V N 5.069 124.883 119.914 -0.167 0.000 2.407 71 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 71 V C 0.524 176.579 176.094 -0.065 0.000 1.018 71 V CA -0.536 61.709 62.300 -0.092 0.000 0.842 71 V CB 1.377 33.160 31.823 -0.067 0.000 0.996 71 V HN 0.877 nan 8.190 nan 0.000 0.426 72 R N 2.111 122.588 120.500 -0.038 0.000 2.531 72 R HA 0.336 4.676 4.340 -0.001 0.000 0.316 72 R C -0.099 176.194 176.300 -0.012 0.000 0.955 72 R CA -0.638 55.440 56.100 -0.035 0.000 1.120 72 R CB 0.605 30.876 30.300 -0.049 0.000 1.361 72 R HN 0.491 nan 8.270 nan 0.000 0.534 73 Q N 1.864 121.666 119.800 0.004 0.000 2.288 73 Q HA 0.099 4.439 4.340 -0.001 0.000 0.254 73 Q C 0.319 176.331 176.000 0.021 0.000 0.932 73 Q CA 0.203 56.012 55.803 0.011 0.000 0.902 73 Q CB 1.287 30.034 28.738 0.015 0.000 1.203 73 Q HN 0.085 nan 8.270 nan 0.000 0.415 74 D N 1.883 122.289 120.400 0.010 0.000 2.106 74 D HA -0.220 4.420 4.640 -0.001 0.000 0.191 74 D C 1.290 177.604 176.300 0.022 0.000 0.997 74 D CA 1.386 55.390 54.000 0.007 0.000 0.834 74 D CB 0.375 41.173 40.800 -0.004 0.000 0.956 74 D HN 0.669 nan 8.370 nan 0.000 0.448 75 E N -0.190 120.025 120.200 0.025 0.000 2.160 75 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 75 E C 1.778 178.409 176.600 0.052 0.000 0.991 75 E CA 1.140 57.561 56.400 0.035 0.000 0.810 75 E CB 0.202 29.919 29.700 0.028 0.000 0.742 75 E HN 0.165 nan 8.360 nan 0.000 0.466 76 T N 0.282 114.871 114.554 0.058 0.000 2.812 76 T HA -0.063 4.287 4.350 -0.001 0.000 0.264 76 T C 1.759 176.523 174.700 0.108 0.000 1.042 76 T CA 0.776 62.925 62.100 0.083 0.000 1.140 76 T CB -0.101 68.826 68.868 0.099 0.000 0.870 76 T HN 0.162 nan 8.240 nan 0.000 0.445 77 R N 0.783 121.348 120.500 0.108 0.000 2.115 77 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 77 R C 2.517 178.893 176.300 0.126 0.000 1.111 77 R CA 1.265 57.439 56.100 0.125 0.000 0.976 77 R CB -0.186 30.164 30.300 0.083 0.000 0.870 77 R HN 0.351 nan 8.270 nan 0.000 0.445 78 E N 1.397 121.660 120.200 0.107 0.000 2.107 78 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 78 E C 1.470 178.199 176.600 0.215 0.000 0.982 78 E CA 1.476 57.973 56.400 0.161 0.000 0.809 78 E CB 0.148 29.906 29.700 0.096 0.000 0.756 78 E HN 0.169 nan 8.360 nan 0.000 0.459 79 K N -0.371 120.101 120.400 0.121 0.000 2.062 79 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 79 K C 2.095 178.718 176.600 0.038 0.000 1.051 79 K CA 1.262 57.596 56.287 0.078 0.000 0.941 79 K CB -0.058 32.465 32.500 0.039 0.000 0.719 79 K HN 0.016 nan 8.250 nan 0.000 0.440 80 V N 0.287 120.190 119.914 -0.019 0.000 2.515 80 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 80 V C 1.833 177.919 176.094 -0.014 0.000 1.058 80 V CA 1.430 63.607 62.300 -0.204 0.000 1.064 80 V CB -0.448 31.054 31.823 -0.535 0.000 0.675 80 V HN 0.472 nan 8.190 nan 0.000 0.461 81 W N 0.790 122.065 121.300 -0.041 0.000 2.409 81 W HA -0.141 4.519 4.660 -0.001 0.000 0.299 81 W C 2.423 179.029 176.519 0.146 0.000 1.203 81 W CA 1.520 58.903 57.345 0.063 0.000 1.298 81 W CB -0.170 29.313 29.460 0.039 0.000 1.127 81 W HN 0.213 nan 8.180 nan 0.000 0.528 82 Q N -0.141 119.703 119.800 0.072 0.000 2.124 82 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 82 Q C 2.405 178.331 176.000 -0.123 0.000 0.977 82 Q CA 1.690 57.421 55.803 -0.119 0.000 0.850 82 Q CB -0.551 28.212 28.738 0.042 0.000 0.901 82 Q HN 0.349 nan 8.270 nan 0.000 0.429 83 A N 0.537 123.343 122.820 -0.023 0.000 1.902 83 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 83 A C 1.832 179.472 177.584 0.093 0.000 1.181 83 A CA 1.150 53.207 52.037 0.033 0.000 0.623 83 A CB -0.734 18.265 19.000 -0.002 0.000 0.818 83 A HN 0.483 nan 8.150 nan 0.000 0.443 84 F N 0.552 120.493 119.950 -0.015 0.000 2.075 84 F HA -0.196 4.331 4.527 -0.001 0.000 0.297 84 F C 2.466 178.119 175.800 -0.245 0.000 1.113 84 F CA 2.161 60.104 58.000 -0.095 0.000 1.218 84 F CB -0.345 38.557 39.000 -0.163 0.000 0.984 84 F HN 0.184 nan 8.300 nan 0.000 0.472 85 Q N 0.754 120.224 119.800 -0.549 0.000 2.077 85 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 85 Q C 2.418 178.154 176.000 -0.440 0.000 0.989 85 Q CA 2.052 57.478 55.803 -0.628 0.000 0.853 85 Q CB -0.577 27.737 28.738 -0.707 0.000 0.907 85 Q HN 0.524 nan 8.270 nan 0.000 0.418 86 R N -0.163 120.166 120.500 -0.286 0.000 2.073 86 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 86 R C 2.254 178.467 176.300 -0.145 0.000 1.134 86 R CA 1.312 57.321 56.100 -0.153 0.000 0.952 86 R CB -0.370 29.900 30.300 -0.050 0.000 0.850 86 R HN 0.235 nan 8.270 nan 0.000 0.433 87 A N 1.013 123.724 122.820 -0.183 0.000 1.930 87 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 87 A C 1.854 179.255 177.584 -0.305 0.000 1.175 87 A CA 1.514 53.418 52.037 -0.222 0.000 0.627 87 A CB -0.501 18.337 19.000 -0.270 0.000 0.815 87 A HN 0.266 nan 8.150 nan 0.000 0.443 88 N N 0.273 118.657 118.700 -0.527 0.000 2.188 88 N HA -0.126 4.613 4.740 -0.001 0.000 0.184 88 N C 1.055 176.442 175.510 -0.206 0.000 1.018 88 N CA 1.523 54.292 53.050 -0.468 0.000 0.858 88 N CB -0.229 37.692 38.487 -0.944 0.000 0.989 88 N HN 0.368 nan 8.380 nan 0.000 0.426 89 D N 0.233 120.508 120.400 -0.208 0.000 2.144 89 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 89 D C 1.573 177.818 176.300 -0.091 0.000 0.978 89 D CA 0.847 54.780 54.000 -0.112 0.000 0.833 89 D CB -0.124 40.615 40.800 -0.102 0.000 0.961 89 D HN 0.485 nan 8.370 nan 0.000 0.470 90 E N 0.456 120.596 120.200 -0.100 0.000 2.072 90 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 90 E C 2.091 178.630 176.600 -0.101 0.000 0.985 90 E CA 0.887 57.241 56.400 -0.076 0.000 0.801 90 E CB -0.006 29.666 29.700 -0.045 0.000 0.750 90 E HN 0.176 nan 8.360 nan 0.000 0.452 91 A N 1.517 124.261 122.820 -0.127 0.000 1.902 91 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 91 A C 2.398 179.813 177.584 -0.281 0.000 1.181 91 A CA 1.612 53.558 52.037 -0.152 0.000 0.623 91 A CB -0.635 18.328 19.000 -0.062 0.000 0.818 91 A HN 0.289 nan 8.150 nan 0.000 0.443 92 A N -0.433 122.196 122.820 -0.318 0.000 1.933 92 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 92 A C 1.793 179.335 177.584 -0.070 0.000 1.175 92 A CA 1.630 53.485 52.037 -0.304 0.000 0.628 92 A CB -0.382 18.582 19.000 -0.061 0.000 0.814 92 A HN 0.429 nan 8.150 nan 0.000 0.444 93 E N -0.482 119.678 120.200 -0.066 0.000 2.478 93 E HA -0.027 4.323 4.350 -0.001 0.000 0.198 93 E C 1.433 177.991 176.600 -0.070 0.000 1.046 93 E CA 0.535 56.910 56.400 -0.041 0.000 0.870 93 E CB -0.235 29.438 29.700 -0.044 0.000 0.818 93 E HN 0.729 nan 8.360 nan 0.000 0.527 94 M N -0.534 118.989 119.600 -0.129 0.000 2.561 94 M HA 0.115 4.595 4.480 -0.001 0.000 0.238 94 M C -0.200 175.810 176.300 -0.483 0.000 1.131 94 M CA 0.329 55.455 55.300 -0.290 0.000 1.046 94 M CB 0.242 32.617 32.600 -0.374 0.000 1.532 94 M HN -0.130 nan 8.290 nan 0.000 0.497 95 F N -1.367 118.516 119.950 -0.111 0.000 2.598 95 F HA 0.505 5.032 4.527 -0.001 0.000 0.327 95 F C 0.294 176.078 175.800 -0.028 0.000 1.057 95 F CA -0.770 57.201 58.000 -0.048 0.000 0.957 95 F CB 1.772 40.761 39.000 -0.019 0.000 1.278 95 F HN -0.297 nan 8.300 nan 0.000 0.484 96 S N -0.501 115.315 115.700 0.193 0.000 2.667 96 S HA 0.702 5.171 4.470 -0.001 0.000 0.292 96 S C 0.245 174.909 174.600 0.106 0.000 1.126 96 S CA -0.383 57.880 58.200 0.106 0.000 0.881 96 S CB 1.585 64.816 63.200 0.051 0.000 1.132 96 S HN 1.190 nan 8.310 nan 0.000 0.492 97 G N 1.944 110.787 108.800 0.072 0.000 2.660 97 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.338 97 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.338 97 G C 0.918 175.861 174.900 0.072 0.000 1.336 97 G CA 1.029 46.165 45.100 0.060 0.000 0.990 97 G HN 0.712 nan 8.290 nan 0.000 0.537 98 E N -0.011 120.223 120.200 0.056 0.000 2.065 98 E HA -0.223 4.126 4.350 -0.001 0.000 0.201 98 E C 2.735 179.380 176.600 0.076 0.000 1.016 98 E CA 1.937 58.369 56.400 0.054 0.000 0.818 98 E CB -0.271 29.447 29.700 0.030 0.000 0.749 98 E HN 0.396 nan 8.360 nan 0.000 0.453 99 R N 0.594 121.138 120.500 0.073 0.000 2.096 99 R HA -0.166 4.173 4.340 -0.001 0.000 0.240 99 R C 2.408 178.818 176.300 0.183 0.000 1.139 99 R CA 1.751 57.902 56.100 0.086 0.000 0.952 99 R CB -0.997 29.360 30.300 0.096 0.000 0.854 99 R HN 0.444 nan 8.270 nan 0.000 0.436 100 Q N -0.365 119.554 119.800 0.199 0.000 2.061 100 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 100 Q C 1.863 177.969 176.000 0.177 0.000 0.984 100 Q CA 2.061 57.984 55.803 0.199 0.000 0.846 100 Q CB -0.101 28.739 28.738 0.171 0.000 0.902 100 Q HN 0.355 nan 8.270 nan 0.000 0.421 101 A N 1.047 123.949 122.820 0.137 0.000 1.902 101 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 101 A C 2.033 179.693 177.584 0.126 0.000 1.181 101 A CA 1.741 53.846 52.037 0.113 0.000 0.623 101 A CB -0.560 18.490 19.000 0.083 0.000 0.818 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 K N -1.839 118.658 120.400 0.161 0.000 2.057 102 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 102 K C 1.924 178.629 176.600 0.176 0.000 1.049 102 K CA 1.636 58.039 56.287 0.193 0.000 0.931 102 K CB -0.362 32.297 32.500 0.264 0.000 0.714 102 K HN 0.560 nan 8.250 nan 0.000 0.440 103 Y N 1.156 121.506 120.300 0.083 0.000 2.165 103 Y HA -0.223 4.326 4.550 -0.001 0.000 0.286 103 Y C 2.248 178.045 175.900 -0.171 0.000 1.155 103 Y CA 1.698 59.661 58.100 -0.228 0.000 1.164 103 Y CB 0.026 38.269 38.460 -0.362 0.000 0.978 103 Y HN -0.011 nan 8.280 nan 0.000 0.513 104 R N -0.183 120.411 120.500 0.156 0.000 2.189 104 R HA -0.108 4.232 4.340 -0.001 0.000 0.223 104 R C 2.143 178.450 176.300 0.012 0.000 1.092 104 R CA 1.278 57.442 56.100 0.108 0.000 0.989 104 R CB -0.219 30.156 30.300 0.124 0.000 0.876 104 R HN 0.475 nan 8.270 nan 0.000 0.457 105 S N -0.601 115.091 115.700 -0.013 0.000 2.593 105 S HA 0.133 4.602 4.470 -0.001 0.000 0.217 105 S C 0.652 175.211 174.600 -0.069 0.000 0.966 105 S CA -0.277 57.914 58.200 -0.015 0.000 0.914 105 S CB 0.050 63.258 63.200 0.013 0.000 0.776 105 S HN 0.078 nan 8.310 nan 0.000 0.523 106 L N 2.008 123.124 121.223 -0.179 0.000 2.349 106 L HA 0.405 4.744 4.340 -0.001 0.000 0.275 106 L C 0.245 177.012 176.870 -0.173 0.000 1.115 106 L CA -0.459 54.233 54.840 -0.246 0.000 0.820 106 L CB 0.745 42.501 42.059 -0.505 0.000 1.135 106 L HN 0.130 nan 8.230 nan 0.000 0.445 107 K N 3.534 123.863 120.400 -0.119 0.000 2.253 107 K HA 0.392 4.712 4.320 -0.001 0.000 0.277 107 K C -0.072 176.465 176.600 -0.104 0.000 1.053 107 K CA -0.359 55.893 56.287 -0.058 0.000 0.892 107 K CB 0.649 33.141 32.500 -0.012 0.000 1.102 107 K HN 0.588 nan 8.250 nan 0.000 0.469 108 L N 4.095 125.260 121.223 -0.097 0.000 3.066 108 L HA 0.274 4.613 4.340 -0.001 0.000 0.265 108 L C -0.891 175.833 176.870 -0.243 0.000 1.232 108 L CA -0.465 54.296 54.840 -0.132 0.000 1.031 108 L CB -0.054 41.972 42.059 -0.055 0.000 1.379 108 L HN 0.672 nan 8.230 nan 0.000 0.563 109 E N -1.572 118.474 120.200 -0.256 0.000 2.389 109 E HA 0.491 4.841 4.350 -0.001 0.000 0.281 109 E C -0.331 176.240 176.600 -0.048 0.000 1.072 109 E CA -0.538 55.706 56.400 -0.260 0.000 0.845 109 E CB 0.624 29.863 29.700 -0.767 0.000 1.239 109 E HN -0.060 nan 8.360 nan 0.000 0.434 110 G N 1.052 109.906 108.800 0.091 0.000 4.379 110 G HA2 0.284 4.244 3.960 -0.001 0.000 0.290 110 G HA3 0.284 4.244 3.960 -0.001 0.000 0.290 110 G C 0.507 175.414 174.900 0.012 0.000 1.065 110 G CA -0.321 44.882 45.100 0.171 0.000 0.833 110 G HN 0.509 nan 8.290 nan 0.000 0.512 111 I N -0.099 120.491 120.570 0.034 0.000 2.194 111 I HA -0.257 3.912 4.170 -0.001 0.000 0.246 111 I C 2.807 178.932 176.117 0.012 0.000 1.093 111 I CA 1.282 62.629 61.300 0.078 0.000 1.355 111 I CB 0.033 38.112 38.000 0.132 0.000 1.046 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 R N -0.015 120.452 120.500 -0.054 0.000 2.210 112 R HA 0.010 4.350 4.340 -0.001 0.000 0.203 112 R C 2.180 178.421 176.300 -0.098 0.000 1.010 112 R CA 0.381 56.409 56.100 -0.120 0.000 1.008 112 R CB 0.020 30.148 30.300 -0.287 0.000 0.923 112 R HN 0.299 nan 8.270 nan 0.000 0.469 113 K N 0.833 121.193 120.400 -0.066 0.000 2.098 113 K HA 0.133 4.452 4.320 -0.001 0.000 0.203 113 K C 0.478 177.031 176.600 -0.078 0.000 1.051 113 K CA 0.381 56.660 56.287 -0.013 0.000 0.957 113 K CB 0.282 32.850 32.500 0.114 0.000 0.738 113 K HN 0.035 nan 8.250 nan 0.000 0.447 114 A N 2.738 125.373 122.820 -0.309 0.000 2.491 114 A HA 0.105 4.424 4.320 -0.001 0.000 0.261 114 A C -1.714 175.694 177.584 -0.294 0.000 1.101 114 A CA -1.107 50.563 52.037 -0.613 0.000 0.772 114 A CB 0.125 18.403 19.000 -1.203 0.000 1.043 114 A HN 0.121 nan 8.150 nan 0.000 0.501 115 P HA -0.030 nan 4.420 nan 0.000 0.225 115 P C 0.014 177.233 177.300 -0.135 0.000 1.148 115 P CA 0.833 63.865 63.100 -0.115 0.000 0.779 115 P CB 0.062 31.728 31.700 -0.057 0.000 0.780 116 L N -1.247 119.854 121.223 -0.204 0.000 2.431 116 L HA 0.559 4.898 4.340 -0.001 0.000 0.266 116 L C -1.005 175.713 176.870 -0.253 0.000 0.978 116 L CA -0.599 54.121 54.840 -0.200 0.000 0.822 116 L CB 2.422 44.360 42.059 -0.202 0.000 1.310 116 L HN -0.367 nan 8.230 nan 0.000 0.409 117 S N 4.449 120.004 115.700 -0.242 0.000 2.568 117 S HA 0.803 5.273 4.470 -0.001 0.000 0.293 117 S C -0.969 173.317 174.600 -0.523 0.000 1.089 117 S CA -0.473 57.505 58.200 -0.370 0.000 0.945 117 S CB 1.643 64.723 63.200 -0.200 0.000 1.077 117 S HN 0.517 nan 8.310 nan 0.000 0.485 118 I N 1.284 121.428 120.570 -0.710 0.000 2.512 118 I HA 0.312 4.481 4.170 -0.001 0.000 0.287 118 I C -0.806 174.867 176.117 -0.740 0.000 1.069 118 I CA -0.497 60.457 61.300 -0.577 0.000 1.056 118 I CB 1.697 39.490 38.000 -0.346 0.000 1.229 118 I HN 0.559 nan 8.210 nan 0.000 0.429 119 C N 7.840 126.752 119.300 -0.646 0.000 2.281 119 C HA 0.546 5.006 4.460 -0.001 0.000 0.336 119 C C 0.240 175.081 174.990 -0.248 0.000 1.217 119 C CA -0.248 58.482 59.018 -0.480 0.000 1.730 119 C CB -0.290 27.250 27.740 -0.334 0.000 2.338 119 C HN 0.513 nan 8.230 nan 0.000 0.521 120 V N 7.624 127.405 119.914 -0.222 0.000 2.383 120 V HA 0.496 4.615 4.120 -0.001 0.000 0.275 120 V C 0.774 176.777 176.094 -0.152 0.000 1.036 120 V CA -0.060 62.119 62.300 -0.202 0.000 0.889 120 V CB 1.367 33.074 31.823 -0.193 0.000 0.985 120 V HN 0.985 nan 8.190 nan 0.000 0.459 121 T N 1.164 115.613 114.554 -0.175 0.000 2.949 121 T HA 0.596 4.946 4.350 -0.001 0.000 0.287 121 T C -0.517 174.147 174.700 -0.062 0.000 1.034 121 T CA -0.804 61.239 62.100 -0.095 0.000 1.018 121 T CB 1.869 70.674 68.868 -0.105 0.000 1.135 121 T HN 0.713 nan 8.240 nan 0.000 0.532 122 C N 2.393 121.677 119.300 -0.027 0.000 2.383 122 C HA 0.512 4.972 4.460 -0.001 0.000 0.330 122 C C -0.545 174.426 174.990 -0.031 0.000 1.168 122 C CA -0.689 58.324 59.018 -0.010 0.000 1.374 122 C CB -0.320 27.445 27.740 0.040 0.000 2.014 122 C HN 0.986 nan 8.230 nan 0.000 0.439 123 D N 4.551 124.923 120.400 -0.048 0.000 2.383 123 D HA 0.171 4.811 4.640 -0.001 0.000 0.245 123 D C 1.392 177.707 176.300 0.026 0.000 1.263 123 D CA -0.121 53.881 54.000 0.003 0.000 0.936 123 D CB 0.762 41.575 40.800 0.022 0.000 1.053 123 D HN 0.569 nan 8.370 nan 0.000 0.507 124 R N 1.780 122.307 120.500 0.046 0.000 2.200 124 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 124 R C 1.648 177.961 176.300 0.020 0.000 1.127 124 R CA 1.170 57.287 56.100 0.027 0.000 0.989 124 R CB -1.301 29.018 30.300 0.031 0.000 0.869 124 R HN 0.497 nan 8.270 nan 0.000 0.459 125 T N -2.773 111.811 114.554 0.049 0.000 3.105 125 T HA 0.188 4.537 4.350 -0.001 0.000 0.253 125 T C 0.839 175.504 174.700 -0.057 0.000 1.047 125 T CA -0.501 61.584 62.100 -0.025 0.000 0.944 125 T CB 0.395 69.208 68.868 -0.092 0.000 1.016 125 T HN 0.042 nan 8.240 nan 0.000 0.544 126 R N 0.444 120.916 120.500 -0.046 0.000 2.679 126 R HA 0.468 4.807 4.340 -0.001 0.000 0.269 126 R C 1.313 177.561 176.300 -0.087 0.000 1.076 126 R CA 1.152 57.204 56.100 -0.080 0.000 1.160 126 R CB -0.153 30.084 30.300 -0.105 0.000 1.054 126 R HN 0.373 nan 8.270 nan 0.000 0.507 127 G N 0.804 109.548 108.800 -0.094 0.000 2.157 127 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.239 127 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.239 127 G C 0.524 175.389 174.900 -0.058 0.000 0.982 127 G CA -0.006 45.045 45.100 -0.081 0.000 0.650 127 G HN 1.434 nan 8.290 nan 0.000 0.527 128 G N -1.037 107.727 108.800 -0.059 0.000 2.725 128 G HA2 0.295 4.255 3.960 -0.001 0.000 0.220 128 G HA3 0.295 4.255 3.960 -0.001 0.000 0.220 128 G C 1.246 176.120 174.900 -0.043 0.000 1.357 128 G CA 1.332 46.403 45.100 -0.049 0.000 0.866 128 G HN 1.882 nan 8.290 nan 0.000 0.548 129 A N -1.199 121.599 122.820 -0.036 0.000 1.908 129 A HA 0.335 4.655 4.320 -0.001 0.000 0.218 129 A C 1.335 178.903 177.584 -0.027 0.000 1.181 129 A CA 2.857 54.875 52.037 -0.032 0.000 0.627 129 A CB -0.305 18.679 19.000 -0.027 0.000 0.818 129 A HN 1.916 nan 8.150 nan 0.000 0.445 130 V N -0.215 119.686 119.914 -0.022 0.000 2.577 130 V HA 0.426 4.545 4.120 -0.001 0.000 0.303 130 V C -0.872 175.216 176.094 -0.010 0.000 1.042 130 V CA -0.703 61.588 62.300 -0.016 0.000 0.872 130 V CB 1.793 33.611 31.823 -0.010 0.000 0.998 130 V HN 0.046 nan 8.190 nan 0.000 0.423 131 V N 5.465 125.374 119.914 -0.008 0.000 2.370 131 V HA 0.356 4.475 4.120 -0.001 0.000 0.283 131 V C 0.253 176.359 176.094 0.020 0.000 1.023 131 V CA -0.523 61.777 62.300 -0.001 0.000 0.857 131 V CB 1.664 33.479 31.823 -0.013 0.000 0.985 131 V HN 0.770 nan 8.190 nan 0.000 0.443 132 L N 5.135 126.376 121.223 0.030 0.000 2.578 132 L HA 0.265 4.604 4.340 -0.001 0.000 0.279 132 L C 1.391 178.293 176.870 0.054 0.000 1.227 132 L CA 1.642 56.509 54.840 0.045 0.000 0.900 132 L CB 0.353 42.441 42.059 0.049 0.000 1.144 132 L HN 1.011 nan 8.230 nan 0.000 0.496 133 G N 3.758 112.598 108.800 0.066 0.000 2.234 133 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.260 133 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.260 133 G C 1.075 176.021 174.900 0.076 0.000 0.987 133 G CA 0.600 45.744 45.100 0.073 0.000 0.625 133 G HN 0.724 nan 8.290 nan 0.000 0.532 134 R N 0.704 121.239 120.500 0.059 0.000 2.397 134 R HA 0.195 4.535 4.340 -0.001 0.000 0.241 134 R C 2.591 178.911 176.300 0.034 0.000 0.914 134 R CA 1.244 57.366 56.100 0.036 0.000 1.071 134 R CB -0.140 30.163 30.300 0.006 0.000 1.116 134 R HN 0.483 nan 8.270 nan 0.000 0.524 135 T N -2.454 112.139 114.554 0.066 0.000 2.881 135 T HA -0.109 4.240 4.350 -0.001 0.000 0.270 135 T C 1.314 175.952 174.700 -0.102 0.000 1.068 135 T CA 1.067 63.175 62.100 0.014 0.000 1.131 135 T CB -0.200 68.718 68.868 0.084 0.000 0.871 135 T HN 0.354 nan 8.240 nan 0.000 0.479 136 H N -0.149 118.925 119.070 0.007 0.000 2.827 136 H HA 0.352 4.908 4.556 -0.001 0.000 0.269 136 H C 0.067 175.399 175.328 0.008 0.000 1.031 136 H CA -0.262 55.791 56.048 0.009 0.000 1.202 136 H CB 0.604 30.376 29.762 0.016 0.000 1.511 136 H HN 0.274 nan 8.280 nan 0.000 0.517 137 N N 1.290 120.043 118.700 0.088 0.000 2.664 137 N HA 0.060 4.799 4.740 -0.001 0.000 0.268 137 N C -2.307 173.188 175.510 -0.025 0.000 1.222 137 N CA -1.302 51.769 53.050 0.035 0.000 0.805 137 N CB 1.898 40.423 38.487 0.063 0.000 1.399 137 N HN -0.049 nan 8.380 nan 0.000 0.547 138 P HA -0.110 nan 4.420 nan 0.000 0.228 138 P C 0.441 177.668 177.300 -0.122 0.000 1.151 138 P CA 1.084 64.145 63.100 -0.066 0.000 0.770 138 P CB 0.570 32.240 31.700 -0.049 0.000 0.786 139 Q N -1.498 118.173 119.800 -0.215 0.000 2.425 139 Q HA 0.137 4.476 4.340 -0.001 0.000 0.204 139 Q C 1.986 177.597 176.000 -0.647 0.000 0.933 139 Q CA 0.250 55.799 55.803 -0.422 0.000 0.939 139 Q CB -0.226 28.186 28.738 -0.545 0.000 1.044 139 Q HN 0.177 nan 8.270 nan 0.000 0.513 140 M N 1.543 120.923 119.600 -0.367 0.000 2.267 140 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 140 M C 1.331 177.611 176.300 -0.032 0.000 1.063 140 M CA 1.380 56.587 55.300 -0.155 0.000 1.090 140 M CB -0.741 31.864 32.600 0.008 0.000 1.392 140 M HN 0.296 nan 8.290 nan 0.000 0.422 141 D N 0.007 120.374 120.400 -0.056 0.000 2.149 141 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 141 D C 2.097 178.430 176.300 0.055 0.000 0.972 141 D CA 0.975 54.976 54.000 0.001 0.000 0.835 141 D CB -0.944 39.839 40.800 -0.028 0.000 0.966 141 D HN 0.349 nan 8.370 nan 0.000 0.476 142 L N -0.707 120.521 121.223 0.009 0.000 2.056 142 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 142 L C 2.541 179.584 176.870 0.287 0.000 1.078 142 L CA 0.884 55.790 54.840 0.109 0.000 0.749 142 L CB -0.589 41.505 42.059 0.058 0.000 0.901 142 L HN -0.041 nan 8.230 nan 0.000 0.433 143 Y N 0.149 120.539 120.300 0.150 0.000 2.224 143 Y HA -0.178 4.372 4.550 -0.001 0.000 0.289 143 Y C 2.962 178.979 175.900 0.196 0.000 1.146 143 Y CA 0.619 58.817 58.100 0.164 0.000 1.182 143 Y CB -1.156 37.384 38.460 0.133 0.000 0.983 143 Y HN 0.133 nan 8.280 nan 0.000 0.524 144 S N -0.575 115.346 115.700 0.368 0.000 2.356 144 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 144 S C 2.119 177.012 174.600 0.488 0.000 1.032 144 S CA 1.841 60.276 58.200 0.392 0.000 1.005 144 S CB -0.639 62.752 63.200 0.319 0.000 0.867 144 S HN 0.507 nan 8.310 nan 0.000 0.449 145 T N 2.215 117.034 114.554 0.441 0.000 2.720 145 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 145 T C 1.905 176.758 174.700 0.254 0.000 1.037 145 T CA 1.318 63.666 62.100 0.413 0.000 1.144 145 T CB -0.474 68.558 68.868 0.273 0.000 0.864 145 T HN 0.210 nan 8.240 nan 0.000 0.444 146 V N 0.825 120.913 119.914 0.290 0.000 2.407 146 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 146 V C 2.805 179.030 176.094 0.218 0.000 1.055 146 V CA 1.212 63.685 62.300 0.289 0.000 1.049 146 V CB -0.884 31.157 31.823 0.363 0.000 0.662 146 V HN 0.610 nan 8.190 nan 0.000 0.455 147 C N 0.398 119.817 119.300 0.199 0.000 2.425 147 C HA -0.097 4.362 4.460 -0.001 0.000 0.277 147 C C 3.094 178.106 174.990 0.036 0.000 1.280 147 C CA 0.814 59.912 59.018 0.134 0.000 1.744 147 C CB -1.352 26.484 27.740 0.161 0.000 1.989 147 C HN 0.633 nan 8.230 nan 0.000 0.491 148 A N 0.099 122.876 122.820 -0.071 0.000 1.972 148 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 148 A C 2.249 179.771 177.584 -0.103 0.000 1.169 148 A CA 1.943 53.804 52.037 -0.292 0.000 0.635 148 A CB -0.572 17.992 19.000 -0.726 0.000 0.810 148 A HN 0.389 nan 8.150 nan 0.000 0.446 149 V N -0.381 119.529 119.914 -0.007 0.000 2.427 149 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 149 V C 2.687 178.879 176.094 0.163 0.000 1.051 149 V CA 2.211 64.520 62.300 0.014 0.000 1.048 149 V CB -0.599 31.192 31.823 -0.053 0.000 0.666 149 V HN 0.671 nan 8.190 nan 0.000 0.456 150 Q N 0.599 120.528 119.800 0.215 0.000 2.119 150 Q HA -0.136 4.203 4.340 -0.001 0.000 0.201 150 Q C 1.973 178.072 176.000 0.166 0.000 0.972 150 Q CA 1.679 57.637 55.803 0.259 0.000 0.847 150 Q CB -0.370 28.471 28.738 0.171 0.000 0.903 150 Q HN 0.601 nan 8.270 nan 0.000 0.433 151 N N -0.113 118.631 118.700 0.074 0.000 2.120 151 N HA -0.131 4.609 4.740 -0.001 0.000 0.188 151 N C 1.569 177.100 175.510 0.035 0.000 1.024 151 N CA 1.057 54.125 53.050 0.029 0.000 0.852 151 N CB -0.339 38.133 38.487 -0.025 0.000 1.003 151 N HN 0.329 nan 8.380 nan 0.000 0.424 152 L N -0.720 120.511 121.223 0.013 0.000 2.017 152 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 152 L C 2.216 179.135 176.870 0.081 0.000 1.073 152 L CA 1.231 56.056 54.840 -0.025 0.000 0.745 152 L CB -0.207 41.784 42.059 -0.114 0.000 0.894 152 L HN 0.253 nan 8.230 nan 0.000 0.432 153 W N 0.166 121.443 121.300 -0.038 0.000 2.335 153 W HA -0.232 4.427 4.660 -0.001 0.000 0.311 153 W C 2.264 178.782 176.519 -0.001 0.000 1.213 153 W CA 1.392 58.736 57.345 -0.002 0.000 1.274 153 W CB -0.506 28.977 29.460 0.038 0.000 1.148 153 W HN 0.197 nan 8.180 nan 0.000 0.498 154 L N 0.580 121.946 121.223 0.239 0.000 2.072 154 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 154 L C 2.739 179.659 176.870 0.084 0.000 1.079 154 L CA 2.327 57.228 54.840 0.103 0.000 0.752 154 L CB -1.807 40.274 42.059 0.037 0.000 0.906 154 L HN -0.054 nan 8.230 nan 0.000 0.436 155 A N -0.578 122.282 122.820 0.067 0.000 1.933 155 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 155 A C 2.504 180.115 177.584 0.044 0.000 1.175 155 A CA 1.650 53.710 52.037 0.038 0.000 0.628 155 A CB -0.844 18.159 19.000 0.005 0.000 0.814 155 A HN 0.368 nan 8.150 nan 0.000 0.444 156 A N 0.045 122.901 122.820 0.060 0.000 1.902 156 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 156 A C 2.172 179.809 177.584 0.088 0.000 1.181 156 A CA 2.156 54.223 52.037 0.049 0.000 0.623 156 A CB -0.455 18.573 19.000 0.047 0.000 0.818 156 A HN 0.482 nan 8.150 nan 0.000 0.443 157 R N 0.383 120.961 120.500 0.130 0.000 2.091 157 R HA -0.053 4.286 4.340 -0.001 0.000 0.238 157 R C 2.068 178.420 176.300 0.087 0.000 1.136 157 R CA 2.062 58.232 56.100 0.116 0.000 0.959 157 R CB -0.952 29.411 30.300 0.105 0.000 0.856 157 R HN 0.381 nan 8.270 nan 0.000 0.437 158 A N 0.729 123.593 122.820 0.073 0.000 1.933 158 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 158 A C 1.657 179.284 177.584 0.071 0.000 1.175 158 A CA 1.604 53.678 52.037 0.062 0.000 0.628 158 A CB -0.371 18.660 19.000 0.051 0.000 0.814 158 A HN 0.428 nan 8.150 nan 0.000 0.444 159 E N -1.168 119.079 120.200 0.078 0.000 2.502 159 E HA 0.158 4.508 4.350 -0.001 0.000 0.194 159 E C 1.099 177.803 176.600 0.173 0.000 1.062 159 E CA 0.620 57.083 56.400 0.106 0.000 0.867 159 E CB -0.179 29.568 29.700 0.078 0.000 0.888 159 E HN 0.803 nan 8.360 nan 0.000 0.510 160 G N 1.192 110.081 108.800 0.148 0.000 2.137 160 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.237 160 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.237 160 G C 0.187 175.228 174.900 0.234 0.000 1.002 160 G CA 0.301 45.516 45.100 0.191 0.000 0.702 160 G HN 0.154 nan 8.290 nan 0.000 0.515 161 V N 0.787 120.771 119.914 0.116 0.000 2.370 161 V HA 0.720 4.839 4.120 -0.001 0.000 0.283 161 V C 1.182 177.319 176.094 0.072 0.000 1.023 161 V CA -0.138 62.166 62.300 0.007 0.000 0.857 161 V CB 1.429 33.162 31.823 -0.150 0.000 0.985 161 V HN 0.709 nan 8.190 nan 0.000 0.443 162 G N 3.702 112.563 108.800 0.102 0.000 2.467 162 G HA2 0.516 4.475 3.960 -0.001 0.000 0.257 162 G HA3 0.516 4.475 3.960 -0.001 0.000 0.257 162 G C -0.802 174.224 174.900 0.211 0.000 1.227 162 G CA -0.158 45.003 45.100 0.101 0.000 0.835 162 G HN 0.582 nan 8.290 nan 0.000 0.556 163 V N 0.468 120.480 119.914 0.164 0.000 2.888 163 V HA 0.841 4.960 4.120 -0.001 0.000 0.309 163 V C 0.366 176.451 176.094 -0.016 0.000 1.114 163 V CA -0.310 61.979 62.300 -0.019 0.000 0.940 163 V CB 2.193 33.729 31.823 -0.478 0.000 1.021 163 V HN 1.173 nan 8.190 nan 0.000 0.426 164 G N 2.179 110.980 108.800 0.001 0.000 2.662 164 G HA2 0.528 4.487 3.960 -0.001 0.000 0.302 164 G HA3 0.528 4.487 3.960 -0.001 0.000 0.302 164 G C -1.901 173.011 174.900 0.020 0.000 1.389 164 G CA -0.443 44.713 45.100 0.093 0.000 0.998 164 G HN 0.577 nan 8.290 nan 0.000 0.502 165 W N 3.285 124.499 121.300 -0.142 0.000 2.365 165 W HA 0.611 5.270 4.660 -0.001 0.000 0.316 165 W C -1.221 175.336 176.519 0.062 0.000 1.164 165 W CA -1.014 56.297 57.345 -0.057 0.000 1.204 165 W CB 1.739 31.195 29.460 -0.008 0.000 1.213 165 W HN 0.267 nan 8.180 nan 0.000 0.539 166 V N 6.148 126.448 119.914 0.644 0.000 2.349 166 V HA 0.110 4.230 4.120 -0.001 0.000 0.284 166 V C 0.624 176.927 176.094 0.348 0.000 1.014 166 V CA -0.383 62.112 62.300 0.326 0.000 0.826 166 V CB 1.098 33.025 31.823 0.174 0.000 1.009 166 V HN 0.604 nan 8.190 nan 0.000 0.431 167 S N 3.731 119.506 115.700 0.124 0.000 2.593 167 S HA 0.391 4.860 4.470 -0.001 0.000 0.236 167 S C 0.270 174.738 174.600 -0.221 0.000 0.991 167 S CA -0.136 58.136 58.200 0.120 0.000 0.963 167 S CB -0.180 63.068 63.200 0.080 0.000 0.865 167 S HN 0.559 nan 8.310 nan 0.000 0.488 168 I N 3.463 123.676 120.570 -0.595 0.000 2.257 168 I HA 0.442 4.612 4.170 -0.001 0.000 0.290 168 I C -1.013 174.691 176.117 -0.689 0.000 1.137 168 I CA -0.483 60.531 61.300 -0.475 0.000 1.255 168 I CB -0.512 37.388 38.000 -0.167 0.000 1.485 168 I HN 0.251 nan 8.210 nan 0.000 0.534 169 F N 1.510 121.439 119.950 -0.035 0.000 2.926 169 F HA 0.392 4.918 4.527 -0.001 0.000 0.321 169 F C -0.387 175.312 175.800 -0.168 0.000 1.168 169 F CA -1.308 56.628 58.000 -0.107 0.000 0.890 169 F CB 0.516 39.498 39.000 -0.031 0.000 1.357 169 F HN -0.016 nan 8.300 nan 0.000 0.468 170 H N 1.379 120.591 119.070 0.237 0.000 2.668 170 H HA 0.194 4.750 4.556 -0.001 0.000 0.303 170 H C 0.796 176.184 175.328 0.099 0.000 1.074 170 H CA 0.268 56.390 56.048 0.123 0.000 1.406 170 H CB 1.926 31.721 29.762 0.054 0.000 1.442 170 H HN 0.911 nan 8.280 nan 0.000 0.482 171 E N 2.563 122.878 120.200 0.191 0.000 2.049 171 E HA -0.228 4.121 4.350 -0.001 0.000 0.198 171 E C 1.904 178.546 176.600 0.070 0.000 1.007 171 E CA 1.903 58.375 56.400 0.119 0.000 0.809 171 E CB 0.283 30.055 29.700 0.120 0.000 0.749 171 E HN 0.703 nan 8.360 nan 0.000 0.450 172 S N 0.397 116.148 115.700 0.084 0.000 2.380 172 S HA -0.294 4.176 4.470 -0.001 0.000 0.229 172 S C 1.797 176.408 174.600 0.019 0.000 1.043 172 S CA 1.749 59.974 58.200 0.043 0.000 1.038 172 S CB -0.533 62.688 63.200 0.035 0.000 0.872 172 S HN 0.360 nan 8.310 nan 0.000 0.456 173 E N 0.681 120.900 120.200 0.032 0.000 2.051 173 E HA -0.070 4.280 4.350 -0.001 0.000 0.192 173 E C 2.177 178.747 176.600 -0.050 0.000 0.991 173 E CA 1.362 57.758 56.400 -0.005 0.000 0.799 173 E CB -0.240 29.471 29.700 0.018 0.000 0.748 173 E HN 0.490 nan 8.360 nan 0.000 0.449 174 I N 1.584 122.094 120.570 -0.101 0.000 2.226 174 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 174 I C 2.096 178.191 176.117 -0.037 0.000 1.100 174 I CA 1.431 62.646 61.300 -0.142 0.000 1.374 174 I CB -0.988 36.858 38.000 -0.256 0.000 1.057 174 I HN 0.070 nan 8.210 nan 0.000 0.413 175 K N 1.053 121.442 120.400 -0.019 0.000 2.063 175 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 175 K C 2.247 178.842 176.600 -0.009 0.000 1.048 175 K CA 1.656 57.938 56.287 -0.008 0.000 0.928 175 K CB -0.224 32.272 32.500 -0.007 0.000 0.713 175 K HN 0.316 nan 8.250 nan 0.000 0.442 176 A N 1.581 124.394 122.820 -0.010 0.000 1.898 176 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 176 A C 2.137 179.718 177.584 -0.004 0.000 1.181 176 A CA 1.222 53.254 52.037 -0.008 0.000 0.620 176 A CB -0.577 18.417 19.000 -0.010 0.000 0.819 176 A HN 0.168 nan 8.150 nan 0.000 0.442 177 I N -0.429 120.137 120.570 -0.007 0.000 2.163 177 I HA -0.246 3.923 4.170 -0.001 0.000 0.243 177 I C 1.835 177.965 176.117 0.021 0.000 1.085 177 I CA 1.286 62.589 61.300 0.005 0.000 1.347 177 I CB -0.245 37.752 38.000 -0.005 0.000 1.044 177 I HN 0.251 nan 8.210 nan 0.000 0.408 178 L N 0.267 121.506 121.223 0.027 0.000 2.592 178 L HA 0.249 4.589 4.340 -0.001 0.000 0.227 178 L C 1.309 178.183 176.870 0.005 0.000 1.127 178 L CA 0.289 55.146 54.840 0.028 0.000 0.884 178 L CB -0.250 41.837 42.059 0.047 0.000 1.065 178 L HN 0.474 nan 8.230 nan 0.000 0.457 179 G N 1.632 110.431 108.800 -0.001 0.000 2.221 179 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.265 179 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.265 179 G C 0.182 175.068 174.900 -0.023 0.000 1.041 179 G CA -0.111 44.983 45.100 -0.009 0.000 0.807 179 G HN 0.334 nan 8.290 nan 0.000 0.502 180 I N 1.017 121.569 120.570 -0.030 0.000 2.471 180 I HA 0.190 4.360 4.170 -0.001 0.000 0.286 180 I C -1.314 174.756 176.117 -0.078 0.000 1.079 180 I CA -1.971 59.293 61.300 -0.060 0.000 1.398 180 I CB 0.749 38.716 38.000 -0.054 0.000 1.403 180 I HN -0.044 nan 8.210 nan 0.000 0.530 181 P HA 0.028 nan 4.420 nan 0.000 0.270 181 P C -0.004 177.208 177.300 -0.146 0.000 1.223 181 P CA -0.184 62.831 63.100 -0.142 0.000 0.785 181 P CB 0.578 32.125 31.700 -0.255 0.000 0.923 182 D N -0.117 120.252 120.400 -0.053 0.000 2.178 182 D HA -0.160 4.480 4.640 -0.001 0.000 0.202 182 D C 1.421 177.717 176.300 -0.006 0.000 0.974 182 D CA 1.589 55.580 54.000 -0.014 0.000 0.841 182 D CB -0.695 40.122 40.800 0.028 0.000 0.953 182 D HN 0.672 nan 8.370 nan 0.000 0.478 183 H N -1.044 118.020 119.070 -0.011 0.000 2.556 183 H HA 0.279 4.834 4.556 -0.001 0.000 0.268 183 H C -0.149 175.168 175.328 -0.019 0.000 0.996 183 H CA -0.076 55.962 56.048 -0.016 0.000 1.157 183 H CB -0.094 29.655 29.762 -0.022 0.000 1.355 183 H HN -0.165 nan 8.280 nan 0.000 0.597 184 V N 1.014 120.736 119.914 -0.319 0.000 2.448 184 V HA 0.216 4.335 4.120 -0.001 0.000 0.295 184 V C -0.202 175.832 176.094 -0.100 0.000 1.025 184 V CA -1.011 61.151 62.300 -0.229 0.000 0.859 184 V CB 1.793 33.423 31.823 -0.321 0.000 0.988 184 V HN 0.501 nan 8.190 nan 0.000 0.431 185 E N 4.289 124.464 120.200 -0.041 0.000 2.183 185 E HA 0.538 4.887 4.350 -0.001 0.000 0.271 185 E C -0.921 175.693 176.600 0.023 0.000 0.919 185 E CA -0.778 55.625 56.400 0.005 0.000 0.781 185 E CB 1.604 31.323 29.700 0.032 0.000 1.140 185 E HN 0.640 nan 8.360 nan 0.000 0.402 186 I N 4.891 125.491 120.570 0.050 0.000 2.471 186 I HA -0.015 4.154 4.170 -0.001 0.000 0.286 186 I C 0.820 177.017 176.117 0.134 0.000 1.079 186 I CA -0.172 61.173 61.300 0.075 0.000 1.398 186 I CB 1.172 39.235 38.000 0.104 0.000 1.403 186 I HN 0.563 nan 8.210 nan 0.000 0.530 187 V N 5.926 125.910 119.914 0.116 0.000 2.521 187 V HA 0.272 4.391 4.120 -0.001 0.000 0.239 187 V C 0.669 176.915 176.094 0.254 0.000 1.053 187 V CA 0.921 63.338 62.300 0.195 0.000 1.073 187 V CB 0.337 32.246 31.823 0.145 0.000 0.746 187 V HN 0.853 nan 8.190 nan 0.000 0.476 188 A N -1.473 121.343 122.820 -0.007 0.000 2.587 188 A HA 0.620 4.940 4.320 -0.001 0.000 0.293 188 A C -2.168 175.325 177.584 -0.151 0.000 1.087 188 A CA -0.415 51.459 52.037 -0.272 0.000 0.692 188 A CB 1.587 19.723 19.000 -1.440 0.000 1.291 188 A HN 0.277 nan 8.150 nan 0.000 0.407 189 W N 3.453 124.643 121.300 -0.183 0.000 2.411 189 W HA 0.627 5.286 4.660 -0.001 0.000 0.317 189 W C -2.292 174.125 176.519 -0.171 0.000 1.030 189 W CA -0.555 56.761 57.345 -0.047 0.000 1.239 189 W CB 1.191 30.820 29.460 0.283 0.000 1.304 189 W HN 0.611 nan 8.180 nan 0.000 0.437 190 L N 6.509 127.437 121.223 -0.492 0.000 2.341 190 L HA 0.453 4.792 4.340 -0.001 0.000 0.278 190 L C -0.322 176.361 176.870 -0.311 0.000 1.005 190 L CA -0.716 53.904 54.840 -0.367 0.000 0.818 190 L CB 1.801 43.575 42.059 -0.476 0.000 1.259 190 L HN 0.212 nan 8.230 nan 0.000 0.418 191 C N 4.052 123.276 119.300 -0.126 0.000 2.295 191 C HA 0.719 5.178 4.460 -0.001 0.000 0.331 191 C C 0.035 174.835 174.990 -0.317 0.000 1.280 191 C CA -0.588 58.289 59.018 -0.236 0.000 1.746 191 C CB 0.660 28.271 27.740 -0.216 0.000 2.328 191 C HN 0.464 nan 8.230 nan 0.000 0.521 192 L N 2.908 123.880 121.223 -0.418 0.000 2.354 192 L HA 0.968 5.307 4.340 -0.001 0.000 0.269 192 L C 0.438 177.147 176.870 -0.268 0.000 1.005 192 L CA 0.268 54.971 54.840 -0.228 0.000 0.819 192 L CB 1.697 43.618 42.059 -0.229 0.000 1.311 192 L HN 0.957 nan 8.230 nan 0.000 0.423 193 G N 0.572 109.416 108.800 0.074 0.000 2.473 193 G HA2 0.424 4.383 3.960 -0.001 0.000 0.298 193 G HA3 0.424 4.383 3.960 -0.001 0.000 0.298 193 G C -1.461 173.542 174.900 0.172 0.000 1.575 193 G CA -0.749 44.427 45.100 0.127 0.000 0.846 193 G HN 0.122 nan 8.290 nan 0.000 0.585 194 F N 0.006 120.050 119.950 0.157 0.000 2.539 194 F HA 0.522 5.048 4.527 -0.001 0.000 0.340 194 F C 1.241 177.099 175.800 0.096 0.000 1.185 194 F CA 0.495 58.555 58.000 0.101 0.000 1.333 194 F CB 1.355 40.390 39.000 0.059 0.000 1.152 194 F HN 0.523 nan 8.300 nan 0.000 0.602 195 V N -1.458 118.619 119.914 0.272 0.000 3.178 195 V HA 0.545 4.665 4.120 -0.001 0.000 0.302 195 V C -1.169 174.980 176.094 0.092 0.000 1.262 195 V CA -1.013 61.361 62.300 0.123 0.000 1.030 195 V CB 2.045 33.885 31.823 0.028 0.000 1.074 195 V HN 0.698 nan 8.190 nan 0.000 0.438 196 D N 0.079 120.505 120.400 0.042 0.000 2.503 196 D HA 0.248 4.888 4.640 -0.001 0.000 0.218 196 D C 0.377 176.676 176.300 -0.002 0.000 1.183 196 D CA -0.124 53.888 54.000 0.020 0.000 0.827 196 D CB 0.295 41.099 40.800 0.005 0.000 1.034 196 D HN 0.860 nan 8.370 nan 0.000 0.510 197 R N 0.119 120.612 120.500 -0.012 0.000 2.548 197 R HA 0.700 5.039 4.340 -0.001 0.000 0.280 197 R C -1.646 174.629 176.300 -0.042 0.000 1.061 197 R CA -0.875 55.201 56.100 -0.041 0.000 0.915 197 R CB 1.402 31.660 30.300 -0.069 0.000 1.210 197 R HN -0.038 nan 8.270 nan 0.000 0.442 198 L N 2.764 123.964 121.223 -0.039 0.000 2.422 198 L HA 0.475 4.815 4.340 -0.001 0.000 0.264 198 L C -0.829 176.043 176.870 0.003 0.000 0.984 198 L CA -1.351 53.494 54.840 0.008 0.000 0.819 198 L CB 2.245 44.329 42.059 0.042 0.000 1.330 198 L HN 0.571 nan 8.230 nan 0.000 0.410 199 Y N 1.254 121.544 120.300 -0.016 0.000 2.578 199 Y HA -0.049 4.500 4.550 -0.001 0.000 0.339 199 Y C 1.428 177.323 175.900 -0.008 0.000 1.231 199 Y CA 0.454 58.547 58.100 -0.011 0.000 1.461 199 Y CB 0.718 39.170 38.460 -0.012 0.000 1.323 199 Y HN 0.567 nan 8.280 nan 0.000 0.590 200 Q N 1.392 121.280 119.800 0.147 0.000 2.398 200 Q HA 0.003 4.343 4.340 -0.001 0.000 0.204 200 Q C -0.400 175.647 176.000 0.078 0.000 0.932 200 Q CA 0.597 56.449 55.803 0.082 0.000 0.916 200 Q CB 0.325 29.091 28.738 0.046 0.000 1.024 200 Q HN 0.720 nan 8.270 nan 0.000 0.504 201 E N -0.351 119.914 120.200 0.109 0.000 2.408 201 E HA 0.428 4.777 4.350 -0.001 0.000 0.275 201 E C -2.905 173.711 176.600 0.028 0.000 0.935 201 E CA -2.722 53.711 56.400 0.055 0.000 0.775 201 E CB 1.204 30.931 29.700 0.046 0.000 1.277 201 E HN -0.308 nan 8.360 nan 0.000 0.455 202 P HA -0.112 nan 4.420 nan 0.000 0.257 202 P C 0.094 177.299 177.300 -0.158 0.000 1.162 202 P CA 0.549 63.604 63.100 -0.075 0.000 0.762 202 P CB 0.510 32.180 31.700 -0.049 0.000 0.753 203 E N 2.613 122.604 120.200 -0.349 0.000 2.118 203 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 203 E C 1.364 177.783 176.600 -0.302 0.000 0.992 203 E CA 1.083 57.097 56.400 -0.643 0.000 0.804 203 E CB -0.141 29.014 29.700 -0.909 0.000 0.741 203 E HN 0.259 nan 8.360 nan 0.000 0.458 204 L N 0.297 121.411 121.223 -0.182 0.000 2.191 204 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 204 L C 2.170 179.054 176.870 0.023 0.000 1.103 204 L CA 1.708 56.509 54.840 -0.065 0.000 0.769 204 L CB -0.735 41.301 42.059 -0.037 0.000 0.908 204 L HN 0.166 nan 8.230 nan 0.000 0.438 205 A N -1.050 121.765 122.820 -0.009 0.000 1.874 205 A HA -0.002 4.317 4.320 -0.001 0.000 0.214 205 A C 2.456 180.052 177.584 0.019 0.000 1.189 205 A CA 1.264 53.311 52.037 0.018 0.000 0.615 205 A CB -0.814 18.190 19.000 0.006 0.000 0.830 205 A HN 0.344 nan 8.150 nan 0.000 0.443 206 A N -0.166 122.654 122.820 -0.001 0.000 1.972 206 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 206 A C 1.924 179.532 177.584 0.040 0.000 1.169 206 A CA 1.720 53.779 52.037 0.036 0.000 0.635 206 A CB -0.358 18.694 19.000 0.086 0.000 0.810 206 A HN 0.503 nan 8.150 nan 0.000 0.446 207 K N -1.223 119.188 120.400 0.018 0.000 2.417 207 K HA 0.251 4.570 4.320 -0.001 0.000 0.196 207 K C 0.845 177.493 176.600 0.080 0.000 1.023 207 K CA 0.391 56.703 56.287 0.041 0.000 1.122 207 K CB -0.059 32.445 32.500 0.006 0.000 0.850 207 K HN 0.607 nan 8.250 nan 0.000 0.521 208 G N 1.181 110.027 108.800 0.076 0.000 2.198 208 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 208 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 208 G C 0.315 175.276 174.900 0.102 0.000 1.025 208 G CA 0.255 45.397 45.100 0.071 0.000 0.769 208 G HN 0.569 nan 8.290 nan 0.000 0.507 209 W N -0.112 121.161 121.300 -0.045 0.000 2.480 209 W HA 0.308 4.968 4.660 -0.001 0.000 0.299 209 W C 0.938 177.443 176.519 -0.023 0.000 1.187 209 W CA 1.182 58.500 57.345 -0.045 0.000 1.347 209 W CB 0.356 29.772 29.460 -0.073 0.000 1.121 209 W HN 0.224 nan 8.180 nan 0.000 0.533 210 R N 0.870 121.450 120.500 0.133 0.000 2.561 210 R HA 0.121 4.460 4.340 -0.001 0.000 0.266 210 R C -0.532 175.796 176.300 0.048 0.000 1.091 210 R CA -0.628 55.498 56.100 0.044 0.000 0.927 210 R CB 2.094 32.460 30.300 0.110 0.000 1.240 210 R HN -0.147 nan 8.270 nan 0.000 0.449 211 Q N 1.422 121.230 119.800 0.013 0.000 2.199 211 Q HA 0.328 4.667 4.340 -0.001 0.000 0.232 211 Q C -0.389 175.614 176.000 0.005 0.000 0.969 211 Q CA -0.769 55.039 55.803 0.009 0.000 0.925 211 Q CB 0.982 29.719 28.738 -0.002 0.000 1.198 211 Q HN 0.351 nan 8.270 nan 0.000 0.494 212 R N 0.563 121.062 120.500 -0.002 0.000 2.401 212 R HA 0.197 4.536 4.340 -0.001 0.000 0.299 212 R C -0.461 175.830 176.300 -0.015 0.000 1.064 212 R CA 0.103 56.198 56.100 -0.010 0.000 1.000 212 R CB -0.213 30.079 30.300 -0.014 0.000 0.973 212 R HN 0.487 nan 8.270 nan 0.000 0.438 213 L N 7.014 128.226 121.223 -0.019 0.000 2.439 213 L HA 0.301 4.641 4.340 -0.001 0.000 0.269 213 L C -1.621 175.226 176.870 -0.038 0.000 1.179 213 L CA -1.959 52.865 54.840 -0.026 0.000 0.828 213 L CB 0.708 42.750 42.059 -0.027 0.000 1.106 213 L HN 0.580 nan 8.230 nan 0.000 0.467 214 P HA -0.006 nan 4.420 nan 0.000 0.271 214 P C 0.390 177.646 177.300 -0.073 0.000 1.233 214 P CA -0.338 62.731 63.100 -0.051 0.000 0.764 214 P CB 0.787 32.458 31.700 -0.048 0.000 0.825 215 L N 4.892 126.071 121.223 -0.074 0.000 2.131 215 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 215 L C 2.046 178.838 176.870 -0.130 0.000 1.092 215 L CA 1.761 56.544 54.840 -0.096 0.000 0.759 215 L CB -0.961 41.051 42.059 -0.078 0.000 0.903 215 L HN 0.442 nan 8.230 nan 0.000 0.435 216 E N -1.380 118.753 120.200 -0.111 0.000 2.209 216 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 216 E C 1.068 177.563 176.600 -0.175 0.000 0.993 216 E CA 1.590 57.915 56.400 -0.125 0.000 0.819 216 E CB -0.609 29.041 29.700 -0.084 0.000 0.745 216 E HN 0.515 nan 8.360 nan 0.000 0.477 217 D N 0.818 121.119 120.400 -0.164 0.000 2.347 217 D HA 0.023 4.662 4.640 -0.001 0.000 0.215 217 D C 1.833 177.913 176.300 -0.366 0.000 0.976 217 D CA 0.561 54.446 54.000 -0.191 0.000 0.884 217 D CB 0.074 40.808 40.800 -0.110 0.000 0.915 217 D HN 0.313 nan 8.370 nan 0.000 0.526 218 L N -0.153 120.839 121.223 -0.386 0.000 2.585 218 L HA 0.165 4.505 4.340 -0.001 0.000 0.226 218 L C 0.182 176.613 176.870 -0.733 0.000 1.113 218 L CA 0.021 54.555 54.840 -0.509 0.000 0.876 218 L CB 0.603 42.504 42.059 -0.264 0.000 1.072 218 L HN -0.243 nan 8.230 nan 0.000 0.468 219 V N 0.288 119.797 119.914 -0.674 0.000 2.398 219 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 219 V C -0.493 175.244 176.094 -0.595 0.000 1.026 219 V CA -0.386 61.590 62.300 -0.540 0.000 0.868 219 V CB 1.461 33.131 31.823 -0.256 0.000 0.982 219 V HN -0.093 nan 8.190 nan 0.000 0.443 220 F N 1.739 121.594 119.950 -0.157 0.000 2.561 220 F HA 0.616 5.142 4.527 -0.001 0.000 0.321 220 F C 0.389 176.142 175.800 -0.079 0.000 1.065 220 F CA -1.218 56.689 58.000 -0.154 0.000 0.934 220 F CB 1.653 40.513 39.000 -0.233 0.000 1.215 220 F HN 0.338 nan 8.300 nan 0.000 0.471 221 E N 1.927 122.220 120.200 0.156 0.000 2.092 221 E HA 0.260 4.610 4.350 -0.001 0.000 0.271 221 E C 0.059 176.701 176.600 0.070 0.000 0.919 221 E CA -0.110 56.339 56.400 0.081 0.000 0.760 221 E CB 1.470 31.199 29.700 0.048 0.000 1.106 221 E HN 0.579 nan 8.360 nan 0.000 0.408 222 E N 0.600 120.842 120.200 0.069 0.000 5.086 222 E HA -0.215 4.135 4.350 -0.001 0.000 0.187 222 E C 0.542 177.181 176.600 0.065 0.000 1.056 222 E CA 2.057 58.492 56.400 0.057 0.000 2.105 222 E CB -1.202 28.520 29.700 0.037 0.000 1.787 222 E HN 0.662 nan 8.360 nan 0.000 0.445 223 G N -1.103 107.728 108.800 0.053 0.000 2.660 223 G HA2 0.420 4.379 3.960 -0.001 0.000 0.294 223 G HA3 0.420 4.379 3.960 -0.001 0.000 0.294 223 G C -1.311 173.561 174.900 -0.047 0.000 1.369 223 G CA -0.169 44.956 45.100 0.042 0.000 0.912 223 G HN 0.092 nan 8.290 nan 0.000 0.479 224 W N 1.133 122.295 121.300 -0.230 0.000 2.257 224 W HA 0.362 5.021 4.660 -0.001 0.000 0.337 224 W C 1.147 177.183 176.519 -0.805 0.000 1.321 224 W CA 1.912 58.922 57.345 -0.558 0.000 1.267 224 W CB 0.563 29.842 29.460 -0.301 0.000 1.187 224 W HN 1.574 nan 8.180 nan 0.000 0.565 225 G N 3.188 110.653 108.800 -2.225 0.000 2.184 225 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.264 225 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.264 225 G C -0.485 174.091 174.900 -0.541 0.000 0.975 225 G CA 0.238 44.631 45.100 -1.178 0.000 0.642 225 G HN 0.541 nan 8.290 nan 0.000 0.536 226 V N 2.520 122.164 119.914 -0.450 0.000 2.370 226 V HA 0.617 4.737 4.120 -0.001 0.000 0.279 226 V C 0.776 176.909 176.094 0.065 0.000 1.029 226 V CA -0.953 61.282 62.300 -0.108 0.000 0.870 226 V CB 1.408 33.192 31.823 -0.065 0.000 0.984 226 V HN 0.311 nan 8.190 nan 0.000 0.451 227 R N 0.000 120.543 120.500 0.071 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 56.151 56.100 0.085 0.000 0.921 227 R CB 0.000 30.333 30.300 0.055 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535