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 1m4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLXG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.013 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 2 T N 5.052 119.614 114.554 0.015 0.000 2.795 2 T HA 0.628 4.976 4.350 -0.003 0.000 0.282 2 T C -2.431 172.280 174.700 0.018 0.000 0.980 2 T CA -1.078 61.031 62.100 0.016 0.000 1.012 2 T CB 0.781 69.657 68.868 0.014 0.000 0.936 2 T HN 0.624 nan 8.240 nan 0.000 0.457 3 P HA 0.044 nan 4.420 nan 0.000 0.257 3 P C -0.671 176.642 177.300 0.022 0.000 1.162 3 P CA 0.138 63.251 63.100 0.021 0.000 0.762 3 P CB 0.268 31.983 31.700 0.025 0.000 0.753 4 S N 3.233 118.945 115.700 0.020 0.000 2.438 4 S HA 0.474 4.942 4.470 -0.003 0.000 0.316 4 S C -0.293 174.318 174.600 0.018 0.000 1.084 4 S CA -0.723 57.489 58.200 0.020 0.000 1.107 4 S CB -0.104 63.109 63.200 0.021 0.000 0.981 4 S HN 0.149 nan 8.310 nan 0.000 0.466 5 I N 5.500 126.080 120.570 0.017 0.000 2.392 5 I HA 0.434 4.602 4.170 -0.003 0.000 0.295 5 I C 0.034 176.157 176.117 0.009 0.000 0.985 5 I CA -0.496 60.811 61.300 0.011 0.000 1.221 5 I CB 1.672 39.676 38.000 0.006 0.000 1.366 5 I HN 0.480 nan 8.210 nan 0.000 0.467 6 V N 4.250 124.166 119.914 0.004 0.000 2.815 6 V HA 0.631 4.750 4.120 -0.003 0.000 0.314 6 V C -0.185 175.903 176.094 -0.010 0.000 1.064 6 V CA -0.877 61.423 62.300 0.000 0.000 0.952 6 V CB 1.892 33.716 31.823 0.002 0.000 1.020 6 V HN 0.477 nan 8.190 nan 0.000 0.439 7 I N 3.289 123.849 120.570 -0.017 0.000 2.294 7 I HA 0.403 4.571 4.170 -0.003 0.000 0.295 7 I C 1.481 177.578 176.117 -0.033 0.000 1.098 7 I CA 0.093 61.376 61.300 -0.028 0.000 1.277 7 I CB 1.272 39.248 38.000 -0.040 0.000 1.434 7 I HN 0.914 nan 8.210 nan 0.000 0.498 8 A N 4.894 127.701 122.820 -0.021 0.000 1.929 8 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 8 A C 1.006 178.580 177.584 -0.018 0.000 1.176 8 A CA 1.286 53.314 52.037 -0.016 0.000 0.628 8 A CB -0.060 18.937 19.000 -0.005 0.000 0.816 8 A HN 0.695 nan 8.150 nan 0.000 0.444 9 S N -3.381 112.313 115.700 -0.010 0.000 2.565 9 S HA 0.776 5.245 4.470 -0.003 0.000 0.269 9 S C -0.715 173.906 174.600 0.034 0.000 1.153 9 S CA -0.111 58.099 58.200 0.017 0.000 0.835 9 S CB 1.315 64.544 63.200 0.048 0.000 1.122 9 S HN 1.649 nan 8.310 nan 0.000 0.462 10 A N 0.331 123.221 122.820 0.116 0.000 2.609 10 A HA 1.062 5.380 4.320 -0.003 0.000 0.291 10 A C -0.749 177.015 177.584 0.299 0.000 1.096 10 A CA -0.520 51.620 52.037 0.171 0.000 0.684 10 A CB 0.983 20.065 19.000 0.137 0.000 1.282 10 A HN 2.421 nan 8.150 nan 0.000 0.412 11 A N 0.293 123.232 122.820 0.200 0.000 2.608 11 A HA 0.848 5.166 4.320 -0.003 0.000 0.292 11 A C -0.801 176.829 177.584 0.077 0.000 1.066 11 A CA -0.241 51.874 52.037 0.130 0.000 0.676 11 A CB 1.179 20.227 19.000 0.079 0.000 1.277 11 A HN 1.847 nan 8.150 nan 0.000 0.413 12 R N -0.334 120.189 120.500 0.038 0.000 2.808 12 R HA 0.802 5.140 4.340 -0.003 0.000 0.272 12 R C -0.114 176.198 176.300 0.020 0.000 0.995 12 R CA -0.057 56.055 56.100 0.020 0.000 0.917 12 R CB 1.230 31.539 30.300 0.015 0.000 1.217 12 R HN 0.928 nan 8.270 nan 0.000 0.471 13 T N -0.619 113.944 114.554 0.015 0.000 2.813 13 T HA 0.441 4.790 4.350 -0.003 0.000 0.297 13 T C 0.879 175.629 174.700 0.082 0.000 1.036 13 T CA -0.289 61.847 62.100 0.060 0.000 1.044 13 T CB 0.776 69.630 68.868 -0.023 0.000 0.993 13 T HN 0.788 nan 8.240 nan 0.000 0.535 14 A N 1.271 124.179 122.820 0.146 0.000 2.583 14 A HA 0.413 4.731 4.320 -0.003 0.000 0.231 14 A C 0.364 178.041 177.584 0.155 0.000 1.065 14 A CA -0.528 51.573 52.037 0.107 0.000 0.760 14 A CB -0.274 18.791 19.000 0.108 0.000 1.001 14 A HN 0.885 nan 8.150 nan 0.000 0.509 15 V N 2.427 122.368 119.914 0.045 0.000 2.364 15 V HA 0.492 4.610 4.120 -0.003 0.000 0.272 15 V C 1.120 177.206 176.094 -0.014 0.000 1.036 15 V CA 0.195 62.525 62.300 0.050 0.000 0.880 15 V CB 0.836 32.660 31.823 0.001 0.000 0.991 15 V HN 1.140 nan 8.190 nan 0.000 0.460 16 G N 3.505 112.280 108.800 -0.043 0.000 2.448 16 G HA2 0.420 4.378 3.960 -0.003 0.000 0.285 16 G HA3 0.420 4.378 3.960 -0.003 0.000 0.285 16 G C 0.073 174.916 174.900 -0.095 0.000 1.176 16 G CA -0.301 44.650 45.100 -0.248 0.000 0.852 16 G HN 0.639 nan 8.290 nan 0.000 0.530 17 S N -0.175 115.480 115.700 -0.075 0.000 2.585 17 S HA 0.204 4.672 4.470 -0.003 0.000 0.273 17 S C -0.011 174.616 174.600 0.045 0.000 1.339 17 S CA -0.397 57.804 58.200 0.002 0.000 1.028 17 S CB 0.637 63.890 63.200 0.089 0.000 0.906 17 S HN 0.408 nan 8.310 nan 0.000 0.528 18 F N 3.644 123.525 119.950 -0.115 0.000 2.612 18 F HA -0.023 4.503 4.527 -0.003 0.000 0.389 18 F C 1.152 176.933 175.800 -0.032 0.000 1.055 18 F CA -0.186 57.773 58.000 -0.070 0.000 1.232 18 F CB -0.628 38.334 39.000 -0.064 0.000 1.044 18 F HN 0.633 nan 8.300 nan 0.000 0.560 19 N N 2.698 121.149 118.700 -0.415 0.000 2.696 19 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 19 N C 0.437 175.858 175.510 -0.149 0.000 1.090 19 N CA 0.914 53.766 53.050 -0.330 0.000 0.716 19 N CB -1.347 36.869 38.487 -0.451 0.000 1.020 19 N HN 0.804 nan 8.380 nan 0.000 0.548 20 G N -0.171 108.568 108.800 -0.102 0.000 3.227 20 G HA2 0.563 4.521 3.960 -0.003 0.000 0.171 20 G HA3 0.563 4.521 3.960 -0.003 0.000 0.171 20 G C 1.141 175.962 174.900 -0.132 0.000 1.463 20 G CA 0.448 45.489 45.100 -0.099 0.000 1.016 20 G HN 0.274 nan 8.290 nan 0.000 0.594 21 A N -0.686 121.983 122.820 -0.251 0.000 1.948 21 A HA 0.070 4.388 4.320 -0.003 0.000 0.220 21 A C 1.555 179.053 177.584 -0.144 0.000 1.177 21 A CA 1.527 53.375 52.037 -0.315 0.000 0.636 21 A CB -0.472 18.149 19.000 -0.632 0.000 0.815 21 A HN 0.346 nan 8.150 nan 0.000 0.449 22 F N -0.894 119.021 119.950 -0.058 0.000 2.684 22 F HA 0.499 5.024 4.527 -0.003 0.000 0.298 22 F C 1.991 177.737 175.800 -0.091 0.000 1.120 22 F CA -0.893 57.048 58.000 -0.099 0.000 1.332 22 F CB -1.027 37.864 39.000 -0.182 0.000 0.986 22 F HN 0.222 nan 8.300 nan 0.000 0.524 23 A N 0.510 123.363 122.820 0.055 0.000 1.958 23 A HA -0.232 4.086 4.320 -0.003 0.000 0.221 23 A C 1.802 179.378 177.584 -0.012 0.000 1.178 23 A CA 2.008 54.030 52.037 -0.026 0.000 0.642 23 A CB -0.394 18.566 19.000 -0.067 0.000 0.816 23 A HN 0.381 nan 8.150 nan 0.000 0.453 24 N N -0.623 118.090 118.700 0.021 0.000 2.351 24 N HA 0.088 4.826 4.740 -0.003 0.000 0.254 24 N C -0.981 174.536 175.510 0.012 0.000 1.241 24 N CA 0.123 53.180 53.050 0.011 0.000 0.883 24 N CB 0.842 39.336 38.487 0.011 0.000 1.202 24 N HN 0.238 nan 8.380 nan 0.000 0.512 25 T N 2.366 116.921 114.554 0.001 0.000 2.743 25 T HA 0.333 4.681 4.350 -0.003 0.000 0.292 25 T C -2.543 172.071 174.700 -0.144 0.000 0.972 25 T CA -1.327 60.728 62.100 -0.075 0.000 0.967 25 T CB 1.926 70.689 68.868 -0.175 0.000 0.926 25 T HN -0.054 nan 8.240 nan 0.000 0.459 26 P HA 0.143 nan 4.420 nan 0.000 0.265 26 P C 0.735 177.876 177.300 -0.264 0.000 1.193 26 P CA -0.136 62.850 63.100 -0.190 0.000 0.765 26 P CB 0.462 31.997 31.700 -0.275 0.000 0.823 27 A N 4.251 126.980 122.820 -0.151 0.000 1.927 27 A HA -0.278 4.040 4.320 -0.003 0.000 0.220 27 A C 1.974 179.483 177.584 -0.126 0.000 1.185 27 A CA 2.121 54.074 52.037 -0.140 0.000 0.639 27 A CB -1.762 17.201 19.000 -0.061 0.000 0.820 27 A HN 0.814 nan 8.150 nan 0.000 0.451 28 H N -0.773 118.257 119.070 -0.067 0.000 2.456 28 H HA -0.055 4.499 4.556 -0.003 0.000 0.296 28 H C 1.504 176.815 175.328 -0.030 0.000 1.079 28 H CA 1.377 57.397 56.048 -0.046 0.000 1.322 28 H CB -0.386 29.361 29.762 -0.025 0.000 1.388 28 H HN 0.677 nan 8.280 nan 0.000 0.538 29 E N 1.131 121.086 120.200 -0.408 0.000 2.072 29 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 29 E C 2.625 179.244 176.600 0.031 0.000 0.985 29 E CA 0.824 57.142 56.400 -0.136 0.000 0.801 29 E CB 0.062 29.703 29.700 -0.099 0.000 0.750 29 E HN 0.449 nan 8.360 nan 0.000 0.452 30 L N 0.684 121.758 121.223 -0.247 0.000 2.046 30 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 30 L C 2.640 179.439 176.870 -0.117 0.000 1.077 30 L CA 1.279 55.899 54.840 -0.366 0.000 0.747 30 L CB -0.752 40.933 42.059 -0.624 0.000 0.896 30 L HN 0.214 nan 8.230 nan 0.000 0.432 31 G N -0.376 108.376 108.800 -0.081 0.000 2.408 31 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 31 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 31 G C 1.796 176.703 174.900 0.012 0.000 1.150 31 G CA 0.760 45.841 45.100 -0.031 0.000 0.776 31 G HN 0.450 nan 8.290 nan 0.000 0.542 32 A N 0.198 123.045 122.820 0.045 0.000 1.933 32 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 32 A C 2.507 180.122 177.584 0.051 0.000 1.175 32 A CA 2.442 54.512 52.037 0.056 0.000 0.628 32 A CB -0.863 18.186 19.000 0.080 0.000 0.814 32 A HN 0.292 nan 8.150 nan 0.000 0.444 33 T N -0.258 114.348 114.554 0.087 0.000 2.812 33 T HA -0.089 4.259 4.350 -0.003 0.000 0.264 33 T C 2.026 176.761 174.700 0.058 0.000 1.042 33 T CA 1.797 63.947 62.100 0.083 0.000 1.140 33 T CB -0.554 68.434 68.868 0.200 0.000 0.870 33 T HN 0.577 nan 8.240 nan 0.000 0.445 34 V N 0.332 120.273 119.914 0.045 0.000 2.427 34 V HA -0.060 4.058 4.120 -0.003 0.000 0.248 34 V C 2.247 178.354 176.094 0.021 0.000 1.051 34 V CA 1.272 63.589 62.300 0.029 0.000 1.048 34 V CB -1.102 30.727 31.823 0.010 0.000 0.666 34 V HN 0.459 nan 8.190 nan 0.000 0.456 35 I N 1.279 121.856 120.570 0.013 0.000 2.151 35 I HA -0.243 3.925 4.170 -0.003 0.000 0.243 35 I C 2.834 178.960 176.117 0.014 0.000 1.080 35 I CA 2.143 63.448 61.300 0.008 0.000 1.339 35 I CB -0.602 37.400 38.000 0.003 0.000 1.039 35 I HN 0.335 nan 8.210 nan 0.000 0.409 36 S N 0.644 116.354 115.700 0.017 0.000 2.382 36 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 36 S C 2.222 176.833 174.600 0.018 0.000 1.027 36 S CA 1.281 59.489 58.200 0.014 0.000 0.991 36 S CB -0.326 62.879 63.200 0.008 0.000 0.823 36 S HN 0.559 nan 8.310 nan 0.000 0.469 37 A N 1.490 124.325 122.820 0.025 0.000 1.898 37 A HA -0.050 4.268 4.320 -0.003 0.000 0.216 37 A C 2.445 180.054 177.584 0.043 0.000 1.181 37 A CA 1.670 53.727 52.037 0.033 0.000 0.620 37 A CB -1.001 18.022 19.000 0.038 0.000 0.819 37 A HN 0.544 nan 8.150 nan 0.000 0.442 38 V N -2.043 117.896 119.914 0.041 0.000 2.515 38 V HA -0.129 3.989 4.120 -0.003 0.000 0.250 38 V C 2.212 178.327 176.094 0.034 0.000 1.058 38 V CA 1.740 64.068 62.300 0.047 0.000 1.064 38 V CB -0.872 30.974 31.823 0.039 0.000 0.675 38 V HN 0.432 nan 8.190 nan 0.000 0.461 39 L N 0.140 121.377 121.223 0.024 0.000 2.027 39 L HA -0.103 4.236 4.340 -0.003 0.000 0.206 39 L C 2.959 179.842 176.870 0.021 0.000 1.074 39 L CA 2.242 57.093 54.840 0.018 0.000 0.745 39 L CB -0.575 41.491 42.059 0.013 0.000 0.898 39 L HN 0.347 nan 8.230 nan 0.000 0.433 40 E N -0.082 120.131 120.200 0.023 0.000 2.077 40 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 40 E C 2.279 178.897 176.600 0.031 0.000 0.989 40 E CA 0.998 57.412 56.400 0.023 0.000 0.800 40 E CB -0.049 29.663 29.700 0.020 0.000 0.746 40 E HN 0.407 nan 8.360 nan 0.000 0.452 41 R N 0.344 120.870 120.500 0.044 0.000 2.148 41 R HA -0.014 4.324 4.340 -0.003 0.000 0.227 41 R C 2.027 178.357 176.300 0.049 0.000 1.103 41 R CA 1.056 57.192 56.100 0.060 0.000 0.983 41 R CB -0.046 30.311 30.300 0.096 0.000 0.874 41 R HN 0.079 nan 8.270 nan 0.000 0.451 42 A N -0.118 122.725 122.820 0.037 0.000 2.195 42 A HA 0.270 4.588 4.320 -0.003 0.000 0.210 42 A C 1.432 179.028 177.584 0.020 0.000 1.165 42 A CA 0.589 52.642 52.037 0.026 0.000 0.806 42 A CB 0.129 19.141 19.000 0.020 0.000 0.847 42 A HN 0.375 nan 8.150 nan 0.000 0.482 43 G N -0.986 107.826 108.800 0.020 0.000 2.147 43 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.244 43 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.244 43 G C 0.056 174.964 174.900 0.013 0.000 1.005 43 G CA 0.257 45.366 45.100 0.016 0.000 0.713 43 G HN 0.800 nan 8.290 nan 0.000 0.515 44 V N 0.411 120.333 119.914 0.013 0.000 2.532 44 V HA 0.798 4.916 4.120 -0.003 0.000 0.295 44 V C 0.857 176.956 176.094 0.009 0.000 1.041 44 V CA -0.286 62.020 62.300 0.010 0.000 0.926 44 V CB 1.684 33.513 31.823 0.009 0.000 0.992 44 V HN 1.060 nan 8.190 nan 0.000 0.457 45 A N 3.260 126.084 122.820 0.008 0.000 2.316 45 A HA 0.688 5.006 4.320 -0.003 0.000 0.284 45 A C 1.461 179.049 177.584 0.006 0.000 1.115 45 A CA 0.216 52.257 52.037 0.007 0.000 0.812 45 A CB 0.797 19.801 19.000 0.006 0.000 1.064 45 A HN 1.354 nan 8.150 nan 0.000 0.489 46 A N 2.262 125.085 122.820 0.006 0.000 1.971 46 A HA -0.099 4.219 4.320 -0.003 0.000 0.222 46 A C 2.180 179.767 177.584 0.006 0.000 1.182 46 A CA 2.609 54.650 52.037 0.005 0.000 0.649 46 A CB -1.259 17.744 19.000 0.005 0.000 0.818 46 A HN 1.554 nan 8.150 nan 0.000 0.458 47 G N -0.750 108.054 108.800 0.006 0.000 2.448 47 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.219 47 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.219 47 G C 1.261 176.165 174.900 0.007 0.000 1.127 47 G CA 0.923 46.027 45.100 0.006 0.000 0.766 47 G HN 0.731 nan 8.290 nan 0.000 0.552 48 E N -0.326 119.878 120.200 0.007 0.000 2.478 48 E HA 0.128 4.477 4.350 -0.003 0.000 0.194 48 E C 0.206 176.811 176.600 0.008 0.000 1.045 48 E CA -0.422 55.983 56.400 0.007 0.000 0.868 48 E CB 0.585 30.289 29.700 0.007 0.000 0.885 48 E HN 0.178 nan 8.360 nan 0.000 0.505 49 V N 2.391 122.310 119.914 0.007 0.000 2.521 49 V HA -0.043 4.076 4.120 -0.003 0.000 0.286 49 V C 0.790 176.891 176.094 0.012 0.000 1.034 49 V CA 0.409 62.713 62.300 0.006 0.000 1.045 49 V CB 1.003 32.828 31.823 0.002 0.000 0.974 49 V HN 0.211 nan 8.190 nan 0.000 0.480 50 N N 3.072 121.781 118.700 0.015 0.000 2.305 50 N HA 0.079 4.817 4.740 -0.003 0.000 0.179 50 N C 0.376 175.908 175.510 0.036 0.000 1.019 50 N CA 0.351 53.416 53.050 0.025 0.000 0.869 50 N CB 0.491 38.995 38.487 0.028 0.000 1.000 50 N HN 0.796 nan 8.380 nan 0.000 0.431 51 E N 0.112 120.331 120.200 0.031 0.000 2.352 51 E HA 0.351 4.699 4.350 -0.003 0.000 0.280 51 E C -1.869 174.721 176.600 -0.017 0.000 0.930 51 E CA -0.518 55.907 56.400 0.042 0.000 0.765 51 E CB 1.970 31.736 29.700 0.110 0.000 1.219 51 E HN -0.258 nan 8.360 nan 0.000 0.434 52 V N 5.091 124.977 119.914 -0.047 0.000 2.459 52 V HA 0.512 4.631 4.120 -0.003 0.000 0.295 52 V C -0.242 175.686 176.094 -0.277 0.000 1.029 52 V CA -0.530 61.697 62.300 -0.121 0.000 0.874 52 V CB 1.452 33.226 31.823 -0.080 0.000 0.985 52 V HN 0.572 nan 8.190 nan 0.000 0.438 53 I N 6.065 126.405 120.570 -0.384 0.000 2.439 53 I HA 0.465 4.634 4.170 -0.003 0.000 0.283 53 I C -0.982 174.858 176.117 -0.462 0.000 1.023 53 I CA -0.271 60.601 61.300 -0.714 0.000 1.100 53 I CB 1.625 39.087 38.000 -0.898 0.000 1.238 53 I HN 0.332 nan 8.210 nan 0.000 0.445 54 L N 5.696 126.690 121.223 -0.382 0.000 2.343 54 L HA 0.577 4.915 4.340 -0.003 0.000 0.278 54 L C 0.672 177.431 176.870 -0.186 0.000 0.996 54 L CA -0.600 54.105 54.840 -0.225 0.000 0.831 54 L CB 1.862 43.836 42.059 -0.141 0.000 1.232 54 L HN 0.644 nan 8.230 nan 0.000 0.413 55 G N 2.256 110.963 108.800 -0.155 0.000 2.398 55 G HA2 0.377 4.335 3.960 -0.003 0.000 0.246 55 G HA3 0.377 4.335 3.960 -0.003 0.000 0.246 55 G C -0.726 174.133 174.900 -0.068 0.000 1.289 55 G CA 0.038 45.078 45.100 -0.099 0.000 0.869 55 G HN 0.640 nan 8.290 nan 0.000 0.543 56 Q N 1.583 121.356 119.800 -0.044 0.000 2.364 56 Q HA 0.245 4.584 4.340 -0.003 0.000 0.251 56 Q C -0.496 175.491 176.000 -0.020 0.000 0.927 56 Q CA -0.716 55.066 55.803 -0.034 0.000 0.924 56 Q CB 1.753 30.474 28.738 -0.027 0.000 1.419 56 Q HN 0.299 nan 8.270 nan 0.000 0.427 57 V N 3.995 123.892 119.914 -0.029 0.000 2.992 57 V HA 0.087 4.205 4.120 -0.003 0.000 0.250 57 V C 0.657 176.740 176.094 -0.019 0.000 1.090 57 V CA 0.742 63.028 62.300 -0.024 0.000 1.101 57 V CB 0.214 32.013 31.823 -0.040 0.000 0.743 57 V HN 0.675 nan 8.190 nan 0.000 0.468 58 L N 2.274 123.485 121.223 -0.019 0.000 2.679 58 L HA 0.329 4.668 4.340 -0.003 0.000 0.238 58 L C -1.743 175.129 176.870 0.004 0.000 1.330 58 L CA -0.652 54.183 54.840 -0.009 0.000 0.935 58 L CB 1.089 43.141 42.059 -0.011 0.000 1.243 58 L HN 0.152 nan 8.230 nan 0.000 0.484 59 P HA 0.088 nan 4.420 nan 0.000 0.261 59 P C 0.655 177.970 177.300 0.025 0.000 1.268 59 P CA 0.050 63.161 63.100 0.019 0.000 0.833 59 P CB 0.508 32.219 31.700 0.018 0.000 1.231 60 A N 0.768 123.601 122.820 0.022 0.000 2.566 60 A HA 0.372 4.691 4.320 -0.003 0.000 0.245 60 A C 1.613 179.217 177.584 0.034 0.000 1.056 60 A CA 0.952 53.005 52.037 0.027 0.000 0.757 60 A CB -1.214 17.801 19.000 0.025 0.000 0.979 60 A HN 0.393 nan 8.150 nan 0.000 0.508 61 G N 1.569 110.390 108.800 0.035 0.000 2.205 61 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.261 61 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.261 61 G C 0.783 175.708 174.900 0.042 0.000 0.980 61 G CA 0.919 46.042 45.100 0.038 0.000 0.632 61 G HN 0.951 nan 8.290 nan 0.000 0.533 62 E N 0.507 120.735 120.200 0.046 0.000 2.482 62 E HA 0.402 4.751 4.350 -0.003 0.000 0.196 62 E C 1.463 178.087 176.600 0.041 0.000 1.047 62 E CA 1.174 57.613 56.400 0.065 0.000 0.869 62 E CB -0.198 29.553 29.700 0.086 0.000 0.836 62 E HN 1.791 nan 8.360 nan 0.000 0.520 63 G N 0.570 109.382 108.800 0.020 0.000 2.710 63 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.668 63 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.668 63 G C -0.897 173.996 174.900 -0.012 0.000 1.320 63 G CA -0.495 44.605 45.100 -0.000 0.000 0.860 63 G HN 0.239 nan 8.290 nan 0.000 0.538 64 Q N 0.410 120.199 119.800 -0.019 0.000 2.247 64 Q HA 0.192 4.530 4.340 -0.003 0.000 0.288 64 Q C 1.019 177.006 176.000 -0.023 0.000 1.079 64 Q CA 0.837 56.631 55.803 -0.014 0.000 0.932 64 Q CB 0.106 28.835 28.738 -0.015 0.000 1.133 64 Q HN 0.956 nan 8.270 nan 0.000 0.377 65 N N 3.769 122.467 118.700 -0.003 0.000 2.614 65 N HA -0.164 4.574 4.740 -0.003 0.000 0.276 65 N C -2.375 173.121 175.510 -0.024 0.000 1.119 65 N CA 0.045 53.099 53.050 0.007 0.000 0.742 65 N CB -0.159 38.343 38.487 0.024 0.000 0.900 65 N HN 0.405 nan 8.380 nan 0.000 0.549 66 P HA -0.171 nan 4.420 nan 0.000 0.217 66 P C 1.206 178.488 177.300 -0.031 0.000 1.148 66 P CA 2.209 65.282 63.100 -0.045 0.000 0.834 66 P CB -0.030 31.685 31.700 0.025 0.000 0.783 67 A N -0.191 122.619 122.820 -0.018 0.000 1.883 67 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 67 A C 2.406 179.974 177.584 -0.026 0.000 1.186 67 A CA 2.213 54.231 52.037 -0.031 0.000 0.624 67 A CB -1.167 17.800 19.000 -0.055 0.000 0.822 67 A HN 0.023 nan 8.150 nan 0.000 0.444 68 R N 0.072 120.561 120.500 -0.017 0.000 2.096 68 R HA -0.131 4.207 4.340 -0.003 0.000 0.235 68 R C 2.244 178.513 176.300 -0.051 0.000 1.127 68 R CA 2.096 58.185 56.100 -0.019 0.000 0.968 68 R CB -0.622 29.674 30.300 -0.007 0.000 0.861 68 R HN 0.732 nan 8.270 nan 0.000 0.440 69 Q N -0.777 118.957 119.800 -0.110 0.000 2.084 69 Q HA -0.091 4.247 4.340 -0.003 0.000 0.202 69 Q C 2.096 178.049 176.000 -0.078 0.000 0.978 69 Q CA 1.654 57.334 55.803 -0.205 0.000 0.844 69 Q CB -0.219 28.168 28.738 -0.585 0.000 0.898 69 Q HN 0.456 nan 8.270 nan 0.000 0.426 70 A N 1.166 123.985 122.820 -0.002 0.000 1.898 70 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 70 A C 2.301 179.904 177.584 0.032 0.000 1.181 70 A CA 1.495 53.575 52.037 0.071 0.000 0.620 70 A CB -0.688 18.346 19.000 0.057 0.000 0.819 70 A HN 0.384 nan 8.150 nan 0.000 0.442 71 A N -0.727 122.095 122.820 0.004 0.000 1.873 71 A HA -0.078 4.240 4.320 -0.003 0.000 0.215 71 A C 2.193 179.780 177.584 0.006 0.000 1.186 71 A CA 1.873 53.910 52.037 0.001 0.000 0.616 71 A CB -0.492 18.504 19.000 -0.006 0.000 0.823 71 A HN 0.407 nan 8.150 nan 0.000 0.442 72 M N -0.480 119.120 119.600 0.000 0.000 2.080 72 M HA -0.148 4.330 4.480 -0.003 0.000 0.260 72 M C 2.102 178.409 176.300 0.012 0.000 1.068 72 M CA 2.097 57.398 55.300 0.001 0.000 1.109 72 M CB -1.096 31.497 32.600 -0.011 0.000 1.342 72 M HN 0.445 nan 8.290 nan 0.000 0.405 73 K N 0.808 121.223 120.400 0.026 0.000 2.097 73 K HA -0.031 4.287 4.320 -0.003 0.000 0.206 73 K C 1.747 178.365 176.600 0.030 0.000 1.049 73 K CA 1.742 58.055 56.287 0.044 0.000 0.933 73 K CB -0.450 32.108 32.500 0.097 0.000 0.717 73 K HN 0.251 nan 8.250 nan 0.000 0.442 74 A N -0.692 122.144 122.820 0.027 0.000 2.209 74 A HA 0.217 4.535 4.320 -0.003 0.000 0.212 74 A C 1.475 179.065 177.584 0.010 0.000 1.158 74 A CA 1.011 53.058 52.037 0.018 0.000 0.742 74 A CB -0.667 18.343 19.000 0.017 0.000 0.790 74 A HN 0.599 nan 8.150 nan 0.000 0.472 75 G N -1.764 107.042 108.800 0.010 0.000 2.141 75 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.231 75 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.231 75 G C 0.179 175.083 174.900 0.006 0.000 0.984 75 G CA 0.021 45.125 45.100 0.006 0.000 0.660 75 G HN 0.766 nan 8.290 nan 0.000 0.525 76 V N 3.189 123.107 119.914 0.006 0.000 2.599 76 V HA 0.270 4.388 4.120 -0.003 0.000 0.300 76 V C -0.683 175.415 176.094 0.006 0.000 1.034 76 V CA -0.487 61.816 62.300 0.005 0.000 1.115 76 V CB 0.768 32.593 31.823 0.004 0.000 0.934 76 V HN 0.319 nan 8.190 nan 0.000 0.485 77 P HA 0.005 nan 4.420 nan 0.000 0.269 77 P C 0.604 177.909 177.300 0.008 0.000 1.215 77 P CA -0.180 62.924 63.100 0.007 0.000 0.780 77 P CB 0.456 32.160 31.700 0.007 0.000 0.898 78 Q N 1.031 120.834 119.800 0.006 0.000 2.297 78 Q HA -0.219 4.119 4.340 -0.003 0.000 0.208 78 Q C 0.783 176.789 176.000 0.010 0.000 0.981 78 Q CA 1.724 57.531 55.803 0.007 0.000 0.876 78 Q CB -0.417 28.324 28.738 0.004 0.000 0.921 78 Q HN 0.373 nan 8.270 nan 0.000 0.446 79 E N 1.424 121.630 120.200 0.010 0.000 2.274 79 E HA 0.099 4.448 4.350 -0.003 0.000 0.194 79 E C 0.654 177.264 176.600 0.017 0.000 0.996 79 E CA 0.781 57.188 56.400 0.011 0.000 0.840 79 E CB -0.048 29.658 29.700 0.010 0.000 0.772 79 E HN 0.539 nan 8.360 nan 0.000 0.491 80 A N 0.637 123.469 122.820 0.019 0.000 2.346 80 A HA 0.427 4.746 4.320 -0.003 0.000 0.255 80 A C 0.699 178.305 177.584 0.037 0.000 1.113 80 A CA 0.265 52.318 52.037 0.027 0.000 0.798 80 A CB 0.116 19.129 19.000 0.022 0.000 1.073 80 A HN 0.213 nan 8.150 nan 0.000 0.502 81 T N -3.346 111.243 114.554 0.058 0.000 2.858 81 T HA 0.840 5.188 4.350 -0.003 0.000 0.285 81 T C -0.562 174.207 174.700 0.114 0.000 1.052 81 T CA -0.172 61.981 62.100 0.087 0.000 1.009 81 T CB 1.689 70.623 68.868 0.109 0.000 1.241 81 T HN 2.269 nan 8.240 nan 0.000 0.542 82 A N 0.807 123.730 122.820 0.172 0.000 2.582 82 A HA 0.686 5.004 4.320 -0.003 0.000 0.297 82 A C -1.783 175.960 177.584 0.265 0.000 1.059 82 A CA -1.073 51.043 52.037 0.131 0.000 0.705 82 A CB 1.094 20.116 19.000 0.037 0.000 1.279 82 A HN 1.255 nan 8.150 nan 0.000 0.404 83 W N 1.096 122.384 121.300 -0.020 0.000 3.074 83 W HA 0.760 5.420 4.660 0.000 0.000 0.332 83 W C -0.304 176.202 176.519 -0.020 0.000 1.253 83 W CA -0.905 56.428 57.345 -0.020 0.000 1.180 83 W CB 1.016 30.464 29.460 -0.020 0.000 1.445 83 W HN 1.324 nan 8.180 nan 0.000 0.573 84 G N 1.338 110.257 108.800 0.199 0.000 2.454 84 G HA2 0.799 4.757 3.960 -0.003 0.000 0.329 84 G HA3 0.799 4.757 3.960 -0.003 0.000 0.329 84 G C -1.198 173.806 174.900 0.173 0.000 1.177 84 G CA -1.004 44.129 45.100 0.055 0.000 0.951 84 G HN 0.585 nan 8.290 nan 0.000 0.485 85 M N -0.281 119.351 119.600 0.054 0.000 2.569 85 M HA 0.655 5.133 4.480 -0.003 0.000 0.279 85 M C -1.443 174.888 176.300 0.051 0.000 1.253 85 M CA -1.319 54.054 55.300 0.123 0.000 0.867 85 M CB 2.244 34.962 32.600 0.196 0.000 1.727 85 M HN 0.322 nan 8.290 nan 0.000 0.467 86 N N 0.881 119.621 118.700 0.067 0.000 2.577 86 N HA 0.329 5.067 4.740 -0.003 0.000 0.275 86 N C -1.797 173.743 175.510 0.049 0.000 1.091 86 N CA -0.060 53.015 53.050 0.041 0.000 0.843 86 N CB 1.490 39.997 38.487 0.033 0.000 1.295 86 N HN 0.911 nan 8.380 nan 0.000 0.530 87 Q N 4.977 124.804 119.800 0.044 0.000 2.354 87 Q HA 0.354 4.692 4.340 -0.003 0.000 0.372 87 Q C -0.198 175.834 176.000 0.053 0.000 0.923 87 Q CA -0.407 55.431 55.803 0.058 0.000 1.123 87 Q CB 0.004 28.784 28.738 0.070 0.000 1.298 87 Q HN 0.722 nan 8.270 nan 0.000 0.419 91 S N 0.875 116.590 115.700 0.025 0.000 2.359 91 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 91 S C 2.469 177.049 174.600 -0.035 0.000 1.035 91 S CA 1.907 60.103 58.200 -0.007 0.000 1.018 91 S CB -0.457 62.733 63.200 -0.018 0.000 0.876 91 S HN 0.660 nan 8.310 nan 0.000 0.448 92 G N 1.109 109.894 108.800 -0.025 0.000 2.408 92 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.217 92 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.217 92 G C 1.375 176.251 174.900 -0.041 0.000 1.150 92 G CA 0.644 45.721 45.100 -0.039 0.000 0.776 92 G HN 0.381 nan 8.290 nan 0.000 0.542 93 L N 0.352 121.567 121.223 -0.014 0.000 2.072 93 L HA 0.216 4.555 4.340 -0.003 0.000 0.205 93 L C 2.716 179.545 176.870 -0.067 0.000 1.079 93 L CA 1.501 56.332 54.840 -0.016 0.000 0.752 93 L CB -0.522 41.558 42.059 0.034 0.000 0.906 93 L HN 0.150 nan 8.230 nan 0.000 0.436 94 R N 0.291 120.753 120.500 -0.063 0.000 2.091 94 R HA -0.124 4.214 4.340 -0.003 0.000 0.238 94 R C 2.136 178.313 176.300 -0.205 0.000 1.136 94 R CA 1.760 57.780 56.100 -0.134 0.000 0.959 94 R CB -1.006 29.262 30.300 -0.055 0.000 0.856 94 R HN 0.450 nan 8.270 nan 0.000 0.437 95 A N -0.436 122.284 122.820 -0.166 0.000 1.940 95 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 95 A C 2.351 179.803 177.584 -0.220 0.000 1.176 95 A CA 1.831 53.734 52.037 -0.222 0.000 0.631 95 A CB -0.682 18.177 19.000 -0.235 0.000 0.814 95 A HN 0.195 nan 8.150 nan 0.000 0.446 96 V N -0.289 119.517 119.914 -0.180 0.000 2.358 96 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 96 V C 3.055 179.019 176.094 -0.216 0.000 1.047 96 V CA 1.847 64.052 62.300 -0.159 0.000 1.035 96 V CB -1.224 30.537 31.823 -0.102 0.000 0.658 96 V HN 0.623 nan 8.190 nan 0.000 0.452 97 A N -0.233 122.385 122.820 -0.337 0.000 1.908 97 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 97 A C 2.218 179.510 177.584 -0.488 0.000 1.181 97 A CA 1.908 53.579 52.037 -0.610 0.000 0.627 97 A CB -0.555 17.651 19.000 -1.323 0.000 0.818 97 A HN 0.510 nan 8.150 nan 0.000 0.445 98 L N -0.845 120.168 121.223 -0.350 0.000 2.056 98 L HA -0.097 4.241 4.340 -0.003 0.000 0.207 98 L C 2.847 179.677 176.870 -0.066 0.000 1.078 98 L CA 1.027 55.776 54.840 -0.151 0.000 0.749 98 L CB -0.742 41.294 42.059 -0.038 0.000 0.901 98 L HN 0.487 nan 8.230 nan 0.000 0.433 99 G N -0.360 108.373 108.800 -0.112 0.000 2.421 99 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.216 99 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.216 99 G C 1.597 176.466 174.900 -0.052 0.000 1.171 99 G CA 0.773 45.830 45.100 -0.072 0.000 0.775 99 G HN 0.189 nan 8.290 nan 0.000 0.543 100 M N 0.572 120.120 119.600 -0.086 0.000 2.089 100 M HA -0.173 4.305 4.480 -0.003 0.000 0.257 100 M C 2.476 178.761 176.300 -0.025 0.000 1.071 100 M CA 1.946 57.212 55.300 -0.057 0.000 1.096 100 M CB -0.803 31.747 32.600 -0.083 0.000 1.330 100 M HN 0.369 nan 8.290 nan 0.000 0.403 101 Q N -0.391 119.387 119.800 -0.037 0.000 2.124 101 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 101 Q C 2.020 178.037 176.000 0.028 0.000 0.977 101 Q CA 1.451 57.259 55.803 0.008 0.000 0.850 101 Q CB -0.157 28.584 28.738 0.006 0.000 0.901 101 Q HN 0.604 nan 8.270 nan 0.000 0.429 102 Q N 0.328 120.149 119.800 0.035 0.000 2.135 102 Q HA -0.152 4.186 4.340 -0.003 0.000 0.204 102 Q C 2.046 178.065 176.000 0.032 0.000 0.981 102 Q CA 1.306 57.137 55.803 0.048 0.000 0.856 102 Q CB -0.248 28.535 28.738 0.075 0.000 0.902 102 Q HN 0.483 nan 8.270 nan 0.000 0.425 103 I N 0.556 121.139 120.570 0.022 0.000 2.277 103 I HA -0.148 4.020 4.170 -0.003 0.000 0.243 103 I C 2.389 178.518 176.117 0.020 0.000 1.094 103 I CA 0.812 62.122 61.300 0.018 0.000 1.393 103 I CB -0.500 37.507 38.000 0.010 0.000 1.078 103 I HN 0.038 nan 8.210 nan 0.000 0.417 104 A N 0.793 123.627 122.820 0.023 0.000 1.948 104 A HA -0.261 4.057 4.320 -0.003 0.000 0.220 104 A C 2.307 179.908 177.584 0.028 0.000 1.177 104 A CA 2.563 54.617 52.037 0.028 0.000 0.636 104 A CB -1.276 17.748 19.000 0.040 0.000 0.815 104 A HN 0.538 nan 8.150 nan 0.000 0.449 105 T N -4.418 110.153 114.554 0.028 0.000 3.129 105 T HA 0.406 4.755 4.350 -0.003 0.000 0.251 105 T C 1.304 176.016 174.700 0.020 0.000 1.117 105 T CA 1.004 63.119 62.100 0.025 0.000 1.034 105 T CB -0.097 68.787 68.868 0.026 0.000 0.968 105 T HN 1.769 nan 8.240 nan 0.000 0.526 106 G N 1.576 110.387 108.800 0.019 0.000 2.153 106 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.252 106 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.252 106 G C 0.456 175.365 174.900 0.016 0.000 0.994 106 G CA 0.326 45.435 45.100 0.016 0.000 0.698 106 G HN 0.566 nan 8.290 nan 0.000 0.521 107 D N 0.075 120.487 120.400 0.020 0.000 2.354 107 D HA 0.441 5.080 4.640 -0.003 0.000 0.209 107 D C 1.266 177.581 176.300 0.026 0.000 1.015 107 D CA 1.302 55.314 54.000 0.021 0.000 0.867 107 D CB 0.572 41.385 40.800 0.022 0.000 0.933 107 D HN 0.956 nan 8.370 nan 0.000 0.520 108 A N -0.629 122.207 122.820 0.027 0.000 2.606 108 A HA 0.508 4.826 4.320 -0.003 0.000 0.293 108 A C 0.371 177.967 177.584 0.020 0.000 1.082 108 A CA -0.436 51.618 52.037 0.027 0.000 0.685 108 A CB 1.566 20.589 19.000 0.039 0.000 1.284 108 A HN -0.132 nan 8.150 nan 0.000 0.408 109 S N -0.213 115.497 115.700 0.016 0.000 2.468 109 S HA 0.369 4.837 4.470 -0.003 0.000 0.226 109 S C 0.346 174.952 174.600 0.009 0.000 1.051 109 S CA 0.677 58.885 58.200 0.012 0.000 0.943 109 S CB -0.006 63.200 63.200 0.011 0.000 0.810 109 S HN 0.538 nan 8.310 nan 0.000 0.509 110 I N 2.481 123.057 120.570 0.010 0.000 2.534 110 I HA 0.377 4.545 4.170 -0.003 0.000 0.286 110 I C -1.616 174.502 176.117 0.002 0.000 1.094 110 I CA -0.364 60.939 61.300 0.004 0.000 1.055 110 I CB 1.942 39.945 38.000 0.005 0.000 1.225 110 I HN 0.045 nan 8.210 nan 0.000 0.435 111 I N 6.681 127.246 120.570 -0.008 0.000 2.498 111 I HA 0.407 4.576 4.170 -0.003 0.000 0.290 111 I C -0.092 176.004 176.117 -0.036 0.000 1.032 111 I CA -0.860 60.427 61.300 -0.021 0.000 1.073 111 I CB 2.274 40.258 38.000 -0.027 0.000 1.251 111 I HN 0.093 nan 8.210 nan 0.000 0.426 112 V N 5.125 125.011 119.914 -0.047 0.000 2.394 112 V HA 0.786 4.904 4.120 -0.003 0.000 0.282 112 V C 0.344 176.379 176.094 -0.099 0.000 1.031 112 V CA -0.468 61.799 62.300 -0.055 0.000 0.881 112 V CB 1.363 33.162 31.823 -0.041 0.000 0.982 112 V HN 0.894 nan 8.190 nan 0.000 0.451 113 A N 3.463 126.222 122.820 -0.101 0.000 2.414 113 A HA 1.040 5.358 4.320 -0.003 0.000 0.306 113 A C 0.171 177.687 177.584 -0.113 0.000 1.054 113 A CA 0.161 52.113 52.037 -0.142 0.000 0.724 113 A CB 2.087 20.993 19.000 -0.158 0.000 1.267 113 A HN 1.327 nan 8.150 nan 0.000 0.418 114 G N -0.313 108.407 108.800 -0.133 0.000 2.539 114 G HA2 0.681 4.639 3.960 -0.003 0.000 0.138 114 G HA3 0.681 4.639 3.960 -0.003 0.000 0.138 114 G C -0.178 174.660 174.900 -0.103 0.000 1.148 114 G CA 0.516 45.560 45.100 -0.095 0.000 1.057 114 G HN 1.996 nan 8.290 nan 0.000 0.511 115 G N -0.700 108.054 108.800 -0.077 0.000 2.649 115 G HA2 0.750 4.708 3.960 -0.003 0.000 0.290 115 G HA3 0.750 4.708 3.960 -0.003 0.000 0.290 115 G C -0.809 174.050 174.900 -0.068 0.000 1.426 115 G CA 0.048 45.102 45.100 -0.078 0.000 0.794 115 G HN 1.495 nan 8.290 nan 0.000 0.483 116 M N -0.661 118.898 119.600 -0.069 0.000 2.470 116 M HA 0.923 5.401 4.480 -0.003 0.000 0.285 116 M C -1.779 174.479 176.300 -0.069 0.000 1.213 116 M CA -0.932 54.324 55.300 -0.074 0.000 0.901 116 M CB 2.809 35.365 32.600 -0.073 0.000 1.718 116 M HN 0.466 nan 8.290 nan 0.000 0.469 117 E N 0.825 120.978 120.200 -0.077 0.000 2.321 117 E HA 0.480 4.828 4.350 -0.003 0.000 0.281 117 E C -1.957 174.608 176.600 -0.058 0.000 0.910 117 E CA -0.176 56.185 56.400 -0.065 0.000 0.770 117 E CB 2.513 32.167 29.700 -0.076 0.000 1.225 117 E HN 0.723 nan 8.360 nan 0.000 0.417 118 S N 5.103 120.782 115.700 -0.037 0.000 2.577 118 S HA 0.292 4.760 4.470 -0.003 0.000 0.294 118 S C 0.718 175.339 174.600 0.036 0.000 1.161 118 S CA -0.387 57.809 58.200 -0.007 0.000 1.143 118 S CB 0.176 63.358 63.200 -0.030 0.000 0.991 118 S HN 0.721 nan 8.310 nan 0.000 0.475 119 M N 2.293 121.936 119.600 0.071 0.000 2.175 119 M HA -0.055 4.424 4.480 -0.003 0.000 0.264 119 M C 2.290 178.769 176.300 0.300 0.000 1.063 119 M CA 1.165 56.548 55.300 0.137 0.000 1.119 119 M CB -0.443 32.203 32.600 0.077 0.000 1.377 119 M HN 0.579 nan 8.290 nan 0.000 0.415 120 S N 0.415 116.261 115.700 0.242 0.000 2.365 120 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 120 S C 1.742 176.352 174.600 0.017 0.000 1.039 120 S CA 1.225 59.445 58.200 0.033 0.000 1.033 120 S CB -0.150 63.012 63.200 -0.063 0.000 0.887 120 S HN 0.429 nan 8.310 nan 0.000 0.447 121 M N 0.941 120.562 119.600 0.034 0.000 2.618 121 M HA 0.244 4.723 4.480 -0.003 0.000 0.240 121 M C 0.769 177.100 176.300 0.052 0.000 1.123 121 M CA -0.067 55.250 55.300 0.028 0.000 1.060 121 M CB -1.437 31.171 32.600 0.012 0.000 1.535 121 M HN 0.161 nan 8.290 nan 0.000 0.507 122 A N 3.466 126.329 122.820 0.073 0.000 2.520 122 A HA 0.344 4.662 4.320 -0.003 0.000 0.245 122 A C -1.972 175.657 177.584 0.076 0.000 1.072 122 A CA -0.713 51.362 52.037 0.063 0.000 0.761 122 A CB -0.638 18.394 19.000 0.054 0.000 1.004 122 A HN 0.159 nan 8.150 nan 0.000 0.499 123 P HA 0.408 nan 4.420 nan 0.000 0.283 123 P C -0.873 176.482 177.300 0.091 0.000 1.278 123 P CA -0.404 62.765 63.100 0.115 0.000 0.834 123 P CB 0.753 32.508 31.700 0.092 0.000 1.150 124 H N -1.061 118.043 119.070 0.056 0.000 2.481 124 H HA 0.468 5.022 4.556 -0.002 0.000 0.339 124 H C 0.325 175.692 175.328 0.066 0.000 1.131 124 H CA 0.161 56.246 56.048 0.062 0.000 1.301 124 H CB 0.449 30.246 29.762 0.058 0.000 1.476 124 H HN 0.631 nan 8.280 nan 0.000 0.529 125 C N 0.754 120.154 119.300 0.168 0.000 3.236 125 C HA 0.994 5.452 4.460 -0.003 0.000 0.312 125 C C -0.882 174.201 174.990 0.154 0.000 1.374 125 C CA -0.611 58.489 59.018 0.136 0.000 1.455 125 C CB 0.804 28.597 27.740 0.088 0.000 1.834 125 C HN 1.021 nan 8.230 nan 0.000 0.460 126 A N 0.309 123.213 122.820 0.140 0.000 2.566 126 A HA 0.633 4.951 4.320 -0.003 0.000 0.297 126 A C -1.150 176.474 177.584 0.067 0.000 1.059 126 A CA -0.235 51.882 52.037 0.134 0.000 0.691 126 A CB 0.688 19.817 19.000 0.214 0.000 1.282 126 A HN 1.333 nan 8.150 nan 0.000 0.401 127 H N 3.165 122.217 119.070 -0.030 0.000 3.015 127 H HA 0.391 4.946 4.556 -0.002 0.000 0.268 127 H C -0.610 174.642 175.328 -0.127 0.000 1.113 127 H CA 0.371 56.384 56.048 -0.060 0.000 1.479 127 H CB 0.422 30.157 29.762 -0.044 0.000 1.493 127 H HN 0.528 nan 8.280 nan 0.000 0.486 128 L N 4.956 125.884 121.223 -0.490 0.000 2.959 128 L HA 0.210 4.548 4.340 -0.003 0.000 0.259 128 L C 2.282 178.905 176.870 -0.413 0.000 1.185 128 L CA -0.119 54.456 54.840 -0.442 0.000 0.998 128 L CB 0.260 42.132 42.059 -0.311 0.000 1.337 128 L HN 0.499 nan 8.230 nan 0.000 0.555 129 R N 0.494 120.646 120.500 -0.580 0.000 2.066 129 R HA -0.051 4.287 4.340 -0.003 0.000 0.232 129 R C 2.297 178.463 176.300 -0.223 0.000 1.131 129 R CA 1.470 57.364 56.100 -0.343 0.000 0.955 129 R CB -0.380 29.754 30.300 -0.276 0.000 0.851 129 R HN 0.406 nan 8.270 nan 0.000 0.432 130 G N 0.136 108.800 108.800 -0.226 0.000 2.442 130 G HA2 -0.004 3.955 3.960 -0.003 0.000 0.219 130 G HA3 -0.004 3.955 3.960 -0.003 0.000 0.219 130 G C 0.475 175.314 174.900 -0.102 0.000 1.141 130 G CA 0.807 45.854 45.100 -0.088 0.000 0.763 130 G HN 0.640 nan 8.290 nan 0.000 0.554 131 G N -1.851 106.854 108.800 -0.158 0.000 2.907 131 G HA2 0.159 4.117 3.960 -0.003 0.000 0.686 131 G HA3 0.159 4.117 3.960 -0.003 0.000 0.686 131 G C -0.696 174.131 174.900 -0.121 0.000 1.115 131 G CA -0.508 44.511 45.100 -0.136 0.000 0.760 131 G HN 0.934 nan 8.290 nan 0.000 0.620 132 V N 3.807 123.638 119.914 -0.137 0.000 2.364 132 V HA 0.334 4.453 4.120 -0.003 0.000 0.272 132 V C 1.481 177.562 176.094 -0.020 0.000 1.036 132 V CA -0.436 61.808 62.300 -0.093 0.000 0.880 132 V CB 1.339 33.078 31.823 -0.141 0.000 0.991 132 V HN 0.806 nan 8.190 nan 0.000 0.460 133 K N 3.571 123.969 120.400 -0.003 0.000 2.062 133 K HA 0.141 4.459 4.320 -0.003 0.000 0.205 133 K C 0.404 177.020 176.600 0.027 0.000 1.051 133 K CA 1.254 57.547 56.287 0.009 0.000 0.941 133 K CB 0.242 32.747 32.500 0.008 0.000 0.719 133 K HN 0.704 nan 8.250 nan 0.000 0.440 134 M N -1.661 117.966 119.600 0.044 0.000 2.484 134 M HA 0.331 4.809 4.480 -0.003 0.000 0.292 134 M C -1.373 174.970 176.300 0.071 0.000 1.123 134 M CA 0.267 55.599 55.300 0.052 0.000 0.910 134 M CB 2.043 34.665 32.600 0.035 0.000 1.782 134 M HN 0.367 nan 8.290 nan 0.000 0.512 135 G N 2.532 111.376 108.800 0.074 0.000 2.631 135 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.504 135 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.504 135 G C -1.730 173.232 174.900 0.104 0.000 1.306 135 G CA -0.380 44.763 45.100 0.072 0.000 0.897 135 G HN 0.847 nan 8.290 nan 0.000 0.520 136 D N -0.034 120.402 120.400 0.061 0.000 2.313 136 D HA 0.622 5.260 4.640 -0.003 0.000 0.247 136 D C 0.410 176.771 176.300 0.101 0.000 1.094 136 D CA 0.848 54.850 54.000 0.003 0.000 0.925 136 D CB 1.153 41.924 40.800 -0.049 0.000 1.188 136 D HN 0.631 nan 8.370 nan 0.000 0.430 137 F N -2.092 117.870 119.950 0.019 0.000 2.650 137 F HA 0.578 5.104 4.527 -0.003 0.000 0.320 137 F C -0.528 175.292 175.800 0.032 0.000 1.091 137 F CA -1.373 56.643 58.000 0.026 0.000 0.962 137 F CB 1.269 40.285 39.000 0.025 0.000 1.363 137 F HN -0.121 nan 8.300 nan 0.000 0.482 138 K N 1.940 122.483 120.400 0.239 0.000 2.156 138 K HA 0.447 4.766 4.320 -0.003 0.000 0.271 138 K C -0.817 175.921 176.600 0.229 0.000 0.995 138 K CA -0.844 55.524 56.287 0.135 0.000 0.890 138 K CB 1.332 33.909 32.500 0.127 0.000 1.073 138 K HN 0.494 nan 8.250 nan 0.000 0.454 139 M N 4.118 123.801 119.600 0.138 0.000 2.105 139 M HA 0.254 4.732 4.480 -0.003 0.000 0.350 139 M C -0.359 176.076 176.300 0.226 0.000 1.308 139 M CA -0.622 54.800 55.300 0.203 0.000 1.108 139 M CB 0.448 33.136 32.600 0.147 0.000 1.622 139 M HN 0.371 nan 8.290 nan 0.000 0.468 140 I N 2.847 123.525 120.570 0.180 0.000 2.342 140 I HA 0.110 4.278 4.170 -0.003 0.000 0.291 140 I C 0.548 176.640 176.117 -0.041 0.000 1.010 140 I CA -0.551 60.805 61.300 0.093 0.000 1.308 140 I CB 0.615 38.656 38.000 0.067 0.000 1.400 140 I HN 0.493 nan 8.210 nan 0.000 0.488 141 D N 5.172 125.457 120.400 -0.191 0.000 2.349 141 D HA -0.014 4.624 4.640 -0.003 0.000 0.266 141 D C 1.429 177.606 176.300 -0.205 0.000 1.293 141 D CA 0.134 53.847 54.000 -0.478 0.000 0.926 141 D CB 0.932 41.526 40.800 -0.342 0.000 1.090 141 D HN 0.686 nan 8.370 nan 0.000 0.502 142 T N 1.232 115.688 114.554 -0.163 0.000 2.881 142 T HA -0.231 4.117 4.350 -0.003 0.000 0.270 142 T C 1.973 176.642 174.700 -0.052 0.000 1.068 142 T CA 0.782 62.842 62.100 -0.066 0.000 1.131 142 T CB -0.134 68.716 68.868 -0.029 0.000 0.871 142 T HN 0.491 nan 8.240 nan 0.000 0.479 143 M N 0.624 120.191 119.600 -0.055 0.000 2.099 143 M HA -0.025 4.453 4.480 -0.003 0.000 0.262 143 M C 1.989 178.270 176.300 -0.033 0.000 1.067 143 M CA 1.712 56.992 55.300 -0.033 0.000 1.124 143 M CB -0.253 32.345 32.600 -0.003 0.000 1.353 143 M HN 0.148 nan 8.290 nan 0.000 0.410 144 I N 0.709 121.266 120.570 -0.021 0.000 2.142 144 I HA -0.261 3.907 4.170 -0.003 0.000 0.240 144 I C 2.430 178.552 176.117 0.007 0.000 1.078 144 I CA 1.550 62.866 61.300 0.026 0.000 1.343 144 I CB -1.435 36.601 38.000 0.061 0.000 1.046 144 I HN 0.357 nan 8.210 nan 0.000 0.405 145 K N 1.394 121.787 120.400 -0.011 0.000 2.025 145 K HA -0.167 4.151 4.320 -0.003 0.000 0.207 145 K C 1.524 178.101 176.600 -0.038 0.000 1.049 145 K CA 1.766 58.041 56.287 -0.019 0.000 0.933 145 K CB -0.120 32.369 32.500 -0.019 0.000 0.714 145 K HN 0.180 nan 8.250 nan 0.000 0.438 146 D N -1.499 118.878 120.400 -0.039 0.000 2.346 146 D HA 0.095 4.733 4.640 -0.003 0.000 0.206 146 D C 1.490 177.763 176.300 -0.045 0.000 1.001 146 D CA 1.032 55.006 54.000 -0.042 0.000 0.871 146 D CB 0.495 41.276 40.800 -0.032 0.000 0.943 146 D HN 0.433 nan 8.370 nan 0.000 0.518 147 G N -0.351 108.420 108.800 -0.048 0.000 2.651 147 G HA2 0.106 4.064 3.960 -0.003 0.000 0.207 147 G HA3 0.106 4.064 3.960 -0.003 0.000 0.207 147 G C 1.352 176.210 174.900 -0.070 0.000 1.131 147 G CA -0.051 45.014 45.100 -0.058 0.000 0.816 147 G HN 0.186 nan 8.290 nan 0.000 0.534 148 L N 0.475 121.646 121.223 -0.086 0.000 2.781 148 L HA 0.279 4.617 4.340 -0.003 0.000 0.245 148 L C 0.238 176.980 176.870 -0.212 0.000 1.118 148 L CA 0.200 54.927 54.840 -0.188 0.000 0.918 148 L CB 1.051 42.995 42.059 -0.192 0.000 1.246 148 L HN -0.057 nan 8.230 nan 0.000 0.526 149 T N 0.076 114.581 114.554 -0.081 0.000 2.795 149 T HA 0.168 4.516 4.350 -0.003 0.000 0.282 149 T C -0.571 174.098 174.700 -0.051 0.000 0.980 149 T CA -0.317 61.766 62.100 -0.027 0.000 1.012 149 T CB 1.928 70.801 68.868 0.010 0.000 0.936 149 T HN -0.025 nan 8.240 nan 0.000 0.457 150 D N 1.643 122.032 120.400 -0.020 0.000 2.389 150 D HA 0.383 5.021 4.640 -0.003 0.000 0.247 150 D C 0.960 177.136 176.300 -0.207 0.000 1.128 150 D CA -0.260 53.712 54.000 -0.047 0.000 0.884 150 D CB 0.784 41.622 40.800 0.064 0.000 1.194 150 D HN 0.515 nan 8.370 nan 0.000 0.441 151 A N 3.011 125.567 122.820 -0.441 0.000 2.072 151 A HA 0.019 4.337 4.320 -0.003 0.000 0.216 151 A C 1.339 178.464 177.584 -0.765 0.000 1.156 151 A CA 0.529 52.180 52.037 -0.643 0.000 0.701 151 A CB -0.394 18.110 19.000 -0.828 0.000 0.816 151 A HN 0.623 nan 8.150 nan 0.000 0.458 152 F N -2.572 117.238 119.950 -0.234 0.000 2.317 152 F HA 0.134 4.657 4.527 -0.006 0.000 0.290 152 F C 1.727 177.113 175.800 -0.690 0.000 1.075 152 F CA 0.703 58.423 58.000 -0.467 0.000 1.380 152 F CB -0.444 38.219 39.000 -0.563 0.000 1.093 152 F HN 0.219 nan 8.300 nan 0.000 0.524 153 Y N -0.593 119.600 120.300 -0.178 0.000 2.481 153 Y HA 0.399 4.948 4.550 -0.002 0.000 0.258 153 Y C 2.064 177.671 175.900 -0.487 0.000 1.103 153 Y CA 0.089 57.920 58.100 -0.448 0.000 1.287 153 Y CB -0.003 37.910 38.460 -0.912 0.000 1.108 153 Y HN 0.140 nan 8.280 nan 0.000 0.529 154 G N -0.037 108.611 108.800 -0.255 0.000 2.184 154 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.264 154 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.264 154 G C -0.064 174.842 174.900 0.010 0.000 0.975 154 G CA 0.543 45.576 45.100 -0.112 0.000 0.642 154 G HN 0.421 nan 8.290 nan 0.000 0.536 155 Y N -0.396 119.977 120.300 0.123 0.000 2.488 155 Y HA 0.793 5.342 4.550 -0.002 0.000 0.325 155 Y C 0.663 176.632 175.900 0.115 0.000 1.204 155 Y CA -2.616 55.557 58.100 0.122 0.000 1.229 155 Y CB 0.344 38.866 38.460 0.103 0.000 1.274 155 Y HN 0.283 nan 8.280 nan 0.000 0.493 156 H N 2.497 121.738 119.070 0.285 0.000 2.836 156 H HA 0.012 4.567 4.556 -0.002 0.000 0.368 156 H C 1.064 176.406 175.328 0.022 0.000 1.164 156 H CA 0.285 56.420 56.048 0.145 0.000 1.425 156 H CB 0.978 30.843 29.762 0.172 0.000 1.414 156 H HN 0.797 nan 8.280 nan 0.000 0.614 157 M N 2.845 122.291 119.600 -0.257 0.000 2.202 157 M HA -0.122 4.356 4.480 -0.003 0.000 0.262 157 M C 2.321 178.349 176.300 -0.453 0.000 1.063 157 M CA 1.440 56.651 55.300 -0.147 0.000 1.097 157 M CB -1.392 31.231 32.600 0.038 0.000 1.382 157 M HN 0.782 nan 8.290 nan 0.000 0.413 158 G N -0.843 107.598 108.800 -0.599 0.000 2.471 158 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.219 158 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.219 158 G C 1.568 175.721 174.900 -1.246 0.000 1.125 158 G CA 1.240 45.355 45.100 -1.642 0.000 0.775 158 G HN 0.399 nan 8.290 nan 0.000 0.548 159 T N 0.900 114.972 114.554 -0.804 0.000 2.812 159 T HA -0.123 4.225 4.350 -0.003 0.000 0.264 159 T C 2.871 177.210 174.700 -0.602 0.000 1.042 159 T CA 2.016 63.739 62.100 -0.628 0.000 1.140 159 T CB -0.478 67.956 68.868 -0.724 0.000 0.870 159 T HN 0.574 nan 8.240 nan 0.000 0.445 160 T N 1.274 115.559 114.554 -0.449 0.000 2.720 160 T HA -0.074 4.274 4.350 -0.003 0.000 0.268 160 T C 2.229 176.721 174.700 -0.345 0.000 1.037 160 T CA 1.348 63.285 62.100 -0.273 0.000 1.144 160 T CB -0.632 68.180 68.868 -0.093 0.000 0.864 160 T HN 0.298 nan 8.240 nan 0.000 0.444 161 A N 1.772 124.234 122.820 -0.596 0.000 1.908 161 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 161 A C 2.464 179.842 177.584 -0.344 0.000 1.181 161 A CA 1.673 53.361 52.037 -0.582 0.000 0.627 161 A CB -0.658 17.675 19.000 -1.112 0.000 0.818 161 A HN 0.508 nan 8.150 nan 0.000 0.445 162 E N 0.391 120.384 120.200 -0.345 0.000 2.110 162 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 162 E C 1.720 178.228 176.600 -0.153 0.000 0.988 162 E CA 1.070 57.350 56.400 -0.200 0.000 0.804 162 E CB -0.394 29.193 29.700 -0.188 0.000 0.745 162 E HN 0.593 nan 8.360 nan 0.000 0.458 163 N N 0.352 118.939 118.700 -0.189 0.000 2.120 163 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 163 N C 2.018 177.506 175.510 -0.037 0.000 1.024 163 N CA 0.796 53.774 53.050 -0.121 0.000 0.852 163 N CB -0.436 37.967 38.487 -0.140 0.000 1.003 163 N HN 0.010 nan 8.380 nan 0.000 0.424 164 V N 1.527 121.420 119.914 -0.036 0.000 2.358 164 V HA -0.163 3.955 4.120 -0.003 0.000 0.246 164 V C 2.408 178.565 176.094 0.106 0.000 1.047 164 V CA 1.646 63.986 62.300 0.067 0.000 1.035 164 V CB -0.989 30.813 31.823 -0.034 0.000 0.658 164 V HN 0.282 nan 8.190 nan 0.000 0.452 165 A N -0.037 122.788 122.820 0.008 0.000 1.892 165 A HA -0.285 4.034 4.320 -0.003 0.000 0.218 165 A C 2.307 179.922 177.584 0.052 0.000 1.188 165 A CA 2.262 54.314 52.037 0.025 0.000 0.631 165 A CB -0.470 18.523 19.000 -0.013 0.000 0.822 165 A HN 0.547 nan 8.150 nan 0.000 0.447 166 K N -0.960 119.452 120.400 0.019 0.000 2.026 166 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 166 K C 2.426 179.035 176.600 0.015 0.000 1.048 166 K CA 1.640 57.931 56.287 0.007 0.000 0.929 166 K CB -0.228 32.258 32.500 -0.022 0.000 0.713 166 K HN 0.588 nan 8.250 nan 0.000 0.439 167 Q N -0.702 119.120 119.800 0.037 0.000 2.084 167 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 167 Q C 1.147 177.084 176.000 -0.105 0.000 0.978 167 Q CA 1.500 57.286 55.803 -0.028 0.000 0.844 167 Q CB 0.029 28.768 28.738 0.001 0.000 0.898 167 Q HN 0.400 nan 8.270 nan 0.000 0.426 168 W N 0.472 121.744 121.300 -0.047 0.000 3.316 168 W HA 0.189 4.847 4.660 -0.004 0.000 0.327 168 W C -0.218 176.281 176.519 -0.033 0.000 1.232 168 W CA -0.168 57.153 57.345 -0.041 0.000 1.805 168 W CB 0.291 29.724 29.460 -0.046 0.000 1.090 168 W HN 0.089 nan 8.180 nan 0.000 0.654 169 Q N 0.447 120.309 119.800 0.102 0.000 2.452 169 Q HA -0.211 4.127 4.340 -0.003 0.000 0.318 169 Q C -0.583 175.462 176.000 0.073 0.000 1.386 169 Q CA 0.477 56.315 55.803 0.058 0.000 0.872 169 Q CB -2.031 26.721 28.738 0.023 0.000 1.151 169 Q HN 0.334 nan 8.270 nan 0.000 0.417 170 L N 1.357 122.627 121.223 0.079 0.000 2.255 170 L HA 0.292 4.630 4.340 -0.003 0.000 0.289 170 L C 1.025 177.920 176.870 0.041 0.000 1.046 170 L CA -0.442 54.434 54.840 0.060 0.000 0.816 170 L CB 1.204 43.291 42.059 0.046 0.000 1.197 170 L HN 0.260 nan 8.230 nan 0.000 0.427 171 S N 2.065 117.790 115.700 0.041 0.000 2.576 171 S HA 0.076 4.544 4.470 -0.003 0.000 0.272 171 S C 1.087 175.711 174.600 0.041 0.000 1.352 171 S CA -0.511 57.711 58.200 0.037 0.000 1.021 171 S CB 1.324 64.546 63.200 0.037 0.000 0.887 171 S HN 0.694 nan 8.310 nan 0.000 0.542 172 R N 1.104 121.628 120.500 0.039 0.000 2.081 172 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 172 R C 1.281 177.612 176.300 0.053 0.000 1.131 172 R CA 2.215 58.343 56.100 0.046 0.000 0.960 172 R CB -1.232 29.092 30.300 0.040 0.000 0.856 172 R HN 0.805 nan 8.270 nan 0.000 0.436 173 D N 0.109 120.538 120.400 0.047 0.000 2.123 173 D HA -0.188 4.451 4.640 -0.003 0.000 0.196 173 D C 1.669 178.009 176.300 0.066 0.000 0.992 173 D CA 1.614 55.645 54.000 0.051 0.000 0.833 173 D CB -0.221 40.605 40.800 0.043 0.000 0.954 173 D HN 0.548 nan 8.370 nan 0.000 0.455 174 E N 0.351 120.590 120.200 0.065 0.000 2.046 174 E HA -0.174 4.174 4.350 -0.003 0.000 0.190 174 E C 1.953 178.619 176.600 0.110 0.000 0.982 174 E CA 0.696 57.145 56.400 0.082 0.000 0.800 174 E CB 0.098 29.838 29.700 0.067 0.000 0.756 174 E HN 0.283 nan 8.360 nan 0.000 0.449 175 Q N 0.338 120.188 119.800 0.083 0.000 2.061 175 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 175 Q C 1.860 177.956 176.000 0.160 0.000 0.984 175 Q CA 1.720 57.583 55.803 0.101 0.000 0.846 175 Q CB -0.066 28.715 28.738 0.072 0.000 0.902 175 Q HN 0.319 nan 8.270 nan 0.000 0.421 176 D N 0.248 120.719 120.400 0.120 0.000 2.144 176 D HA -0.095 4.544 4.640 -0.003 0.000 0.200 176 D C 1.779 178.145 176.300 0.111 0.000 0.978 176 D CA 1.243 55.308 54.000 0.108 0.000 0.833 176 D CB -0.218 40.626 40.800 0.074 0.000 0.961 176 D HN 0.269 nan 8.370 nan 0.000 0.470 177 A N 0.335 123.223 122.820 0.113 0.000 1.902 177 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 177 A C 2.107 179.758 177.584 0.112 0.000 1.181 177 A CA 0.977 53.070 52.037 0.094 0.000 0.623 177 A CB -0.982 18.072 19.000 0.089 0.000 0.818 177 A HN 0.260 nan 8.150 nan 0.000 0.443 178 F N 0.868 120.836 119.950 0.029 0.000 2.102 178 F HA -0.041 4.484 4.527 -0.003 0.000 0.298 178 F C 2.527 178.343 175.800 0.026 0.000 1.105 178 F CA 1.220 59.238 58.000 0.029 0.000 1.239 178 F CB -0.386 38.635 39.000 0.036 0.000 0.991 178 F HN 0.257 nan 8.300 nan 0.000 0.474 179 A N 0.027 122.996 122.820 0.249 0.000 1.865 179 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 179 A C 2.291 179.880 177.584 0.008 0.000 1.191 179 A CA 2.197 54.316 52.037 0.136 0.000 0.623 179 A CB -1.453 17.638 19.000 0.152 0.000 0.826 179 A HN 0.263 nan 8.150 nan 0.000 0.444 180 V N 0.010 119.930 119.914 0.011 0.000 2.324 180 V HA -0.310 3.808 4.120 -0.003 0.000 0.250 180 V C 3.045 179.101 176.094 -0.062 0.000 1.060 180 V CA 2.154 64.442 62.300 -0.019 0.000 1.042 180 V CB -1.374 30.447 31.823 -0.003 0.000 0.650 180 V HN 0.639 nan 8.190 nan 0.000 0.450 181 A N -0.815 121.946 122.820 -0.099 0.000 1.933 181 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 181 A C 2.551 180.021 177.584 -0.191 0.000 1.175 181 A CA 2.197 54.145 52.037 -0.148 0.000 0.628 181 A CB -0.706 18.179 19.000 -0.191 0.000 0.814 181 A HN 0.496 nan 8.150 nan 0.000 0.444 182 S N -1.009 114.541 115.700 -0.251 0.000 2.368 182 S HA -0.180 4.288 4.470 -0.003 0.000 0.224 182 S C 2.182 176.725 174.600 -0.096 0.000 1.029 182 S CA 1.449 59.528 58.200 -0.202 0.000 0.988 182 S CB -0.371 62.708 63.200 -0.202 0.000 0.838 182 S HN 0.598 nan 8.310 nan 0.000 0.462 183 Q N 1.164 120.918 119.800 -0.077 0.000 2.096 183 Q HA -0.102 4.236 4.340 -0.003 0.000 0.204 183 Q C 1.919 177.882 176.000 -0.061 0.000 0.982 183 Q CA 1.665 57.433 55.803 -0.058 0.000 0.850 183 Q CB -0.826 27.879 28.738 -0.055 0.000 0.901 183 Q HN 0.714 nan 8.270 nan 0.000 0.422 184 N N 0.227 118.885 118.700 -0.071 0.000 2.270 184 N HA -0.082 4.656 4.740 -0.003 0.000 0.181 184 N C 1.732 177.195 175.510 -0.078 0.000 1.016 184 N CA 0.517 53.523 53.050 -0.073 0.000 0.870 184 N CB 0.091 38.538 38.487 -0.065 0.000 0.979 184 N HN 0.163 nan 8.380 nan 0.000 0.431 185 K N 0.781 121.134 120.400 -0.078 0.000 2.103 185 K HA 0.029 4.347 4.320 -0.003 0.000 0.204 185 K C 2.122 178.694 176.600 -0.047 0.000 1.052 185 K CA 0.892 57.135 56.287 -0.073 0.000 0.945 185 K CB -0.010 32.442 32.500 -0.080 0.000 0.722 185 K HN 0.117 nan 8.250 nan 0.000 0.443 186 A N 1.558 124.378 122.820 -0.001 0.000 1.873 186 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 186 A C 2.049 179.663 177.584 0.050 0.000 1.186 186 A CA 1.533 53.636 52.037 0.110 0.000 0.616 186 A CB -0.455 18.623 19.000 0.130 0.000 0.823 186 A HN 0.373 nan 8.150 nan 0.000 0.442 187 E N -0.057 120.109 120.200 -0.057 0.000 2.097 187 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 187 E C 2.137 178.632 176.600 -0.175 0.000 1.000 187 E CA 1.227 57.515 56.400 -0.187 0.000 0.804 187 E CB -0.260 29.286 29.700 -0.257 0.000 0.740 187 E HN 0.541 nan 8.360 nan 0.000 0.454 188 A N 1.154 123.891 122.820 -0.138 0.000 1.877 188 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 188 A C 2.414 179.894 177.584 -0.173 0.000 1.186 188 A CA 1.910 53.866 52.037 -0.135 0.000 0.620 188 A CB -0.838 18.095 19.000 -0.111 0.000 0.822 188 A HN 0.423 nan 8.150 nan 0.000 0.443 189 A N -0.890 121.792 122.820 -0.229 0.000 1.933 189 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 189 A C 2.212 179.498 177.584 -0.497 0.000 1.175 189 A CA 1.860 53.639 52.037 -0.431 0.000 0.628 189 A CB -0.580 18.023 19.000 -0.662 0.000 0.814 189 A HN 0.684 nan 8.150 nan 0.000 0.444 190 Q N -0.271 119.354 119.800 -0.290 0.000 2.020 190 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 190 Q C 2.045 178.004 176.000 -0.069 0.000 0.982 190 Q CA 1.820 57.586 55.803 -0.062 0.000 0.838 190 Q CB -0.156 28.670 28.738 0.146 0.000 0.899 190 Q HN 0.653 nan 8.270 nan 0.000 0.423 191 K N 0.119 120.463 120.400 -0.095 0.000 2.063 191 K HA -0.160 4.159 4.320 -0.003 0.000 0.208 191 K C 1.429 177.984 176.600 -0.074 0.000 1.048 191 K CA 1.511 57.754 56.287 -0.073 0.000 0.928 191 K CB 0.031 32.477 32.500 -0.090 0.000 0.713 191 K HN 0.260 nan 8.250 nan 0.000 0.442 192 D N -1.003 119.331 120.400 -0.110 0.000 2.363 192 D HA 0.018 4.656 4.640 -0.003 0.000 0.226 192 D C 0.887 177.126 176.300 -0.103 0.000 1.020 192 D CA 0.838 54.778 54.000 -0.101 0.000 0.892 192 D CB 0.511 41.240 40.800 -0.119 0.000 0.900 192 D HN 0.435 nan 8.370 nan 0.000 0.531 193 G N 1.159 109.891 108.800 -0.114 0.000 2.136 193 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.242 193 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.242 193 G C 1.156 175.979 174.900 -0.128 0.000 0.989 193 G CA 0.067 45.116 45.100 -0.086 0.000 0.682 193 G HN 0.327 nan 8.290 nan 0.000 0.522 194 R N -1.024 119.325 120.500 -0.251 0.000 2.285 194 R HA 0.100 4.438 4.340 -0.003 0.000 0.213 194 R C 1.453 177.587 176.300 -0.277 0.000 1.068 194 R CA 1.050 56.975 56.100 -0.292 0.000 1.004 194 R CB -0.210 29.861 30.300 -0.382 0.000 0.873 194 R HN 0.438 nan 8.270 nan 0.000 0.467 195 F N 0.369 120.295 119.950 -0.039 0.000 2.749 195 F HA 0.142 4.667 4.527 -0.003 0.000 0.300 195 F C 2.076 177.819 175.800 -0.096 0.000 1.103 195 F CA -0.163 57.803 58.000 -0.058 0.000 1.342 195 F CB -0.179 38.804 39.000 -0.029 0.000 1.098 195 F HN -0.148 nan 8.300 nan 0.000 0.586 196 K N 0.672 121.106 120.400 0.057 0.000 2.063 196 K HA -0.186 4.132 4.320 -0.003 0.000 0.208 196 K C 1.476 178.018 176.600 -0.096 0.000 1.048 196 K CA 1.909 58.194 56.287 -0.004 0.000 0.928 196 K CB -0.074 32.419 32.500 -0.011 0.000 0.713 196 K HN 0.038 nan 8.250 nan 0.000 0.442 197 D N 0.680 120.982 120.400 -0.164 0.000 2.097 197 D HA -0.193 4.445 4.640 -0.003 0.000 0.195 197 D C 1.896 177.743 176.300 -0.755 0.000 0.989 197 D CA 1.643 55.446 54.000 -0.329 0.000 0.827 197 D CB -0.146 40.513 40.800 -0.235 0.000 0.966 197 D HN 0.562 nan 8.370 nan 0.000 0.456 198 E N 0.447 120.133 120.200 -0.856 0.000 2.152 198 E HA -0.092 4.256 4.350 -0.003 0.000 0.192 198 E C 0.852 177.266 176.600 -0.311 0.000 0.983 198 E CA 0.348 56.224 56.400 -0.873 0.000 0.818 198 E CB -0.052 29.423 29.700 -0.374 0.000 0.758 198 E HN 0.232 nan 8.360 nan 0.000 0.467 199 I N 2.517 122.991 120.570 -0.161 0.000 2.496 199 I HA 0.055 4.223 4.170 -0.003 0.000 0.285 199 I C -0.207 175.890 176.117 -0.034 0.000 1.080 199 I CA -0.496 60.773 61.300 -0.051 0.000 1.404 199 I CB 1.637 39.641 38.000 0.007 0.000 1.403 199 I HN -0.012 nan 8.210 nan 0.000 0.539 200 V N 9.288 129.207 119.914 0.008 0.000 2.435 200 V HA 0.458 4.577 4.120 -0.003 0.000 0.290 200 V C -2.201 173.941 176.094 0.079 0.000 1.030 200 V CA -2.048 60.271 62.300 0.032 0.000 0.881 200 V CB 1.800 33.644 31.823 0.035 0.000 0.983 200 V HN 0.526 nan 8.190 nan 0.000 0.445 201 P HA 0.225 nan 4.420 nan 0.000 0.269 201 P C -1.480 175.905 177.300 0.141 0.000 1.215 201 P CA 0.156 63.322 63.100 0.111 0.000 0.780 201 P CB 0.277 32.012 31.700 0.058 0.000 0.898 202 F N 2.577 122.569 119.950 0.070 0.000 2.518 202 F HA 0.496 5.022 4.527 -0.003 0.000 0.323 202 F C -0.743 175.103 175.800 0.075 0.000 1.129 202 F CA -0.905 57.120 58.000 0.042 0.000 0.920 202 F CB 0.877 39.873 39.000 -0.007 0.000 1.160 202 F HN 0.101 nan 8.300 nan 0.000 0.440 203 I N 7.289 127.442 120.570 -0.695 0.000 2.301 203 I HA 0.230 4.398 4.170 -0.003 0.000 0.292 203 I C -0.643 175.251 176.117 -0.370 0.000 1.046 203 I CA -0.861 60.218 61.300 -0.369 0.000 1.282 203 I CB 1.138 38.957 38.000 -0.302 0.000 1.409 203 I HN 0.242 nan 8.210 nan 0.000 0.484 204 V N 7.784 127.743 119.914 0.074 0.000 2.389 204 V HA 0.138 4.257 4.120 -0.003 0.000 0.264 204 V C 0.574 176.713 176.094 0.074 0.000 1.049 204 V CA -0.666 61.767 62.300 0.222 0.000 0.932 204 V CB 0.496 32.512 31.823 0.322 0.000 1.011 204 V HN 0.622 nan 8.190 nan 0.000 0.475 205 K N 3.746 124.169 120.400 0.038 0.000 2.322 205 K HA 0.531 4.850 4.320 -0.003 0.000 0.283 205 K C 0.425 177.041 176.600 0.027 0.000 1.042 205 K CA -0.018 56.272 56.287 0.006 0.000 0.958 205 K CB 1.481 33.972 32.500 -0.014 0.000 0.984 205 K HN 0.844 nan 8.250 nan 0.000 0.473 206 G N 1.455 110.265 108.800 0.016 0.000 2.533 206 G HA2 0.193 4.151 3.960 -0.003 0.000 0.304 206 G HA3 0.193 4.151 3.960 -0.003 0.000 0.304 206 G C 0.683 175.588 174.900 0.009 0.000 1.263 206 G CA -0.720 44.390 45.100 0.018 0.000 0.964 206 G HN 0.546 nan 8.290 nan 0.000 0.479 207 R N 0.701 121.206 120.500 0.009 0.000 2.075 207 R HA -0.005 4.333 4.340 -0.003 0.000 0.232 207 R C 0.538 176.840 176.300 0.003 0.000 1.126 207 R CA 0.908 57.011 56.100 0.005 0.000 0.963 207 R CB -0.284 30.019 30.300 0.005 0.000 0.858 207 R HN 0.448 nan 8.270 nan 0.000 0.435 208 K N 0.693 121.096 120.400 0.004 0.000 2.832 208 K HA 0.336 4.654 4.320 -0.003 0.000 0.211 208 K C -0.494 176.107 176.600 0.003 0.000 1.112 208 K CA 0.227 56.516 56.287 0.003 0.000 1.108 208 K CB 1.267 33.768 32.500 0.002 0.000 0.899 208 K HN 0.464 nan 8.250 nan 0.000 0.464 209 G N 1.349 110.151 108.800 0.003 0.000 2.653 209 G HA2 -0.102 3.857 3.960 -0.003 0.000 0.656 209 G HA3 -0.102 3.857 3.960 -0.003 0.000 0.656 209 G C -1.721 173.183 174.900 0.007 0.000 1.419 209 G CA -1.151 43.950 45.100 0.003 0.000 0.862 209 G HN 0.069 nan 8.290 nan 0.000 0.639 210 D N 0.497 120.898 120.400 0.002 0.000 2.304 210 D HA 0.580 5.219 4.640 -0.003 0.000 0.250 210 D C 0.643 176.950 176.300 0.012 0.000 1.107 210 D CA 0.250 54.251 54.000 0.002 0.000 0.885 210 D CB 1.480 42.270 40.800 -0.017 0.000 1.192 210 D HN 0.454 nan 8.370 nan 0.000 0.436 211 I N 1.435 122.025 120.570 0.032 0.000 2.389 211 I HA 0.139 4.307 4.170 -0.003 0.000 0.288 211 I C 0.174 176.331 176.117 0.067 0.000 0.999 211 I CA -0.562 60.765 61.300 0.045 0.000 1.129 211 I CB 1.759 39.793 38.000 0.056 0.000 1.288 211 I HN 0.034 nan 8.210 nan 0.000 0.444 212 T N 5.917 120.502 114.554 0.050 0.000 2.761 212 T HA 0.271 4.619 4.350 -0.003 0.000 0.296 212 T C -0.006 174.757 174.700 0.105 0.000 0.934 212 T CA -0.268 61.872 62.100 0.067 0.000 1.091 212 T CB 0.796 69.684 68.868 0.033 0.000 0.896 212 T HN 0.185 nan 8.240 nan 0.000 0.515 213 V N 5.134 125.163 119.914 0.192 0.000 2.328 213 V HA 0.310 4.428 4.120 -0.003 0.000 0.278 213 V C 0.384 176.589 176.094 0.185 0.000 1.021 213 V CA -0.626 61.779 62.300 0.176 0.000 0.838 213 V CB 1.214 33.171 31.823 0.224 0.000 0.999 213 V HN 0.999 nan 8.190 nan 0.000 0.447 214 D N 2.817 123.281 120.400 0.107 0.000 2.539 214 D HA 0.327 4.965 4.640 -0.003 0.000 0.232 214 D C 0.204 176.550 176.300 0.077 0.000 1.256 214 D CA 0.102 54.161 54.000 0.099 0.000 0.810 214 D CB 0.903 41.749 40.800 0.076 0.000 1.090 214 D HN 0.511 nan 8.370 nan 0.000 0.519 215 A N 0.249 123.104 122.820 0.058 0.000 2.355 215 A HA 0.459 4.777 4.320 -0.003 0.000 0.317 215 A C -0.591 177.006 177.584 0.022 0.000 1.094 215 A CA -0.724 51.347 52.037 0.057 0.000 0.764 215 A CB 0.982 20.020 19.000 0.063 0.000 1.230 215 A HN -0.028 nan 8.150 nan 0.000 0.448 216 D N 2.351 122.764 120.400 0.023 0.000 2.383 216 D HA 0.012 4.650 4.640 -0.003 0.000 0.275 216 D C 1.173 177.491 176.300 0.031 0.000 1.344 216 D CA 0.630 54.624 54.000 -0.010 0.000 0.984 216 D CB 0.698 41.453 40.800 -0.075 0.000 1.104 216 D HN 0.773 nan 8.370 nan 0.000 0.524 217 E N 1.824 122.025 120.200 0.003 0.000 2.478 217 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 217 E C 1.190 177.844 176.600 0.090 0.000 1.045 217 E CA 0.194 56.601 56.400 0.012 0.000 0.868 217 E CB -0.052 29.613 29.700 -0.059 0.000 0.885 217 E HN 0.444 nan 8.360 nan 0.000 0.505 218 Y N 1.726 122.013 120.300 -0.021 0.000 2.517 218 Y HA 0.249 4.797 4.550 -0.003 0.000 0.281 218 Y C 0.507 176.426 175.900 0.033 0.000 1.125 218 Y CA -0.676 57.425 58.100 0.002 0.000 1.283 218 Y CB 0.288 38.749 38.460 0.001 0.000 1.042 218 Y HN -0.106 nan 8.280 nan 0.000 0.547 219 I N 2.980 123.553 120.570 0.004 0.000 2.598 219 I HA -0.020 4.148 4.170 -0.003 0.000 0.284 219 I C 0.218 176.366 176.117 0.052 0.000 1.140 219 I CA 0.483 61.779 61.300 -0.007 0.000 1.420 219 I CB 0.331 38.392 38.000 0.102 0.000 1.387 219 I HN -0.032 nan 8.210 nan 0.000 0.553 220 R N 5.522 126.003 120.500 -0.031 0.000 2.267 220 R HA 0.279 4.617 4.340 -0.003 0.000 0.319 220 R C -0.708 175.693 176.300 0.168 0.000 1.067 220 R CA -0.777 55.336 56.100 0.023 0.000 0.936 220 R CB 0.406 30.661 30.300 -0.075 0.000 1.006 220 R HN 0.455 nan 8.270 nan 0.000 0.452 221 H N 0.627 119.668 119.070 -0.048 0.000 2.610 221 H HA 0.179 4.733 4.556 -0.003 0.000 0.336 221 H C 1.351 176.661 175.328 -0.030 0.000 1.087 221 H CA 0.032 56.061 56.048 -0.032 0.000 1.405 221 H CB 1.349 31.098 29.762 -0.021 0.000 1.460 221 H HN 0.916 nan 8.280 nan 0.000 0.538 222 G N 1.647 110.487 108.800 0.066 0.000 2.225 222 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.267 222 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.267 222 G C 0.517 175.425 174.900 0.013 0.000 1.024 222 G CA 0.154 45.271 45.100 0.028 0.000 0.784 222 G HN 0.981 nan 8.290 nan 0.000 0.507 223 A N 0.380 123.203 122.820 0.005 0.000 2.583 223 A HA 0.485 4.803 4.320 -0.003 0.000 0.249 223 A C 1.154 178.734 177.584 -0.006 0.000 1.035 223 A CA 1.582 53.615 52.037 -0.007 0.000 0.777 223 A CB -0.047 18.942 19.000 -0.020 0.000 0.942 223 A HN 2.008 nan 8.150 nan 0.000 0.516 224 T N 0.941 115.494 114.554 -0.002 0.000 2.925 224 T HA 0.456 4.804 4.350 -0.003 0.000 0.285 224 T C 0.957 175.660 174.700 0.005 0.000 1.021 224 T CA -0.525 61.576 62.100 0.001 0.000 1.042 224 T CB 1.064 69.934 68.868 0.003 0.000 1.037 224 T HN 0.585 nan 8.240 nan 0.000 0.481 225 L N 1.295 122.522 121.223 0.008 0.000 2.046 225 L HA 0.045 4.383 4.340 -0.003 0.000 0.208 225 L C 2.164 179.044 176.870 0.016 0.000 1.077 225 L CA 2.122 56.971 54.840 0.015 0.000 0.747 225 L CB -1.106 40.962 42.059 0.016 0.000 0.896 225 L HN 0.978 nan 8.230 nan 0.000 0.432 226 D N -1.272 119.135 120.400 0.012 0.000 2.158 226 D HA -0.232 4.406 4.640 -0.003 0.000 0.197 226 D C 2.375 178.682 176.300 0.012 0.000 0.995 226 D CA 1.414 55.421 54.000 0.012 0.000 0.846 226 D CB -0.036 40.770 40.800 0.009 0.000 0.941 226 D HN 0.554 nan 8.370 nan 0.000 0.456 227 S N -1.034 114.672 115.700 0.010 0.000 2.400 227 S HA -0.218 4.250 4.470 -0.003 0.000 0.232 227 S C 1.889 176.498 174.600 0.015 0.000 1.025 227 S CA 1.003 59.208 58.200 0.009 0.000 0.993 227 S CB -0.298 62.904 63.200 0.004 0.000 0.808 227 S HN 0.155 nan 8.310 nan 0.000 0.478 228 M N 1.885 121.497 119.600 0.020 0.000 2.248 228 M HA 0.414 4.893 4.480 -0.003 0.000 0.265 228 M C 2.429 178.749 176.300 0.032 0.000 1.079 228 M CA 1.072 56.391 55.300 0.032 0.000 1.150 228 M CB -1.156 31.468 32.600 0.041 0.000 1.366 228 M HN 0.447 nan 8.290 nan 0.000 0.433 229 A N -0.621 122.216 122.820 0.028 0.000 1.978 229 A HA -0.181 4.137 4.320 -0.003 0.000 0.220 229 A C 2.200 179.796 177.584 0.020 0.000 1.170 229 A CA 1.570 53.622 52.037 0.025 0.000 0.636 229 A CB -0.616 18.397 19.000 0.022 0.000 0.810 229 A HN 0.446 nan 8.150 nan 0.000 0.448 230 K N -0.755 119.655 120.400 0.016 0.000 2.366 230 K HA 0.144 4.463 4.320 -0.003 0.000 0.198 230 K C 0.031 176.637 176.600 0.010 0.000 1.044 230 K CA -0.035 56.259 56.287 0.012 0.000 0.973 230 K CB -0.220 32.285 32.500 0.009 0.000 0.767 230 K HN 0.467 nan 8.250 nan 0.000 0.475 231 L N 1.545 122.776 121.223 0.014 0.000 2.452 231 L HA 0.106 4.444 4.340 -0.003 0.000 0.267 231 L C 0.394 177.266 176.870 0.004 0.000 1.188 231 L CA -0.255 54.590 54.840 0.009 0.000 0.821 231 L CB 0.340 42.410 42.059 0.017 0.000 1.102 231 L HN -0.058 nan 8.230 nan 0.000 0.470 232 R N 1.856 122.351 120.500 -0.010 0.000 2.441 232 R HA 0.274 4.612 4.340 -0.003 0.000 0.284 232 R C -2.266 174.017 176.300 -0.029 0.000 1.070 232 R CA -1.503 54.586 56.100 -0.019 0.000 1.047 232 R CB 0.267 30.548 30.300 -0.031 0.000 1.016 232 R HN 0.323 nan 8.270 nan 0.000 0.477 233 P HA -0.090 nan 4.420 nan 0.000 0.264 233 P C -0.455 176.781 177.300 -0.107 0.000 1.183 233 P CA 0.452 63.541 63.100 -0.018 0.000 0.763 233 P CB 0.866 32.571 31.700 0.008 0.000 0.807 234 A N 1.796 124.477 122.820 -0.232 0.000 2.147 234 A HA 0.137 4.455 4.320 -0.003 0.000 0.211 234 A C 0.909 178.025 177.584 -0.780 0.000 1.160 234 A CA 0.860 52.542 52.037 -0.591 0.000 0.781 234 A CB -0.580 17.871 19.000 -0.915 0.000 0.842 234 A HN 0.499 nan 8.150 nan 0.000 0.475 235 F N -1.246 118.681 119.950 -0.038 0.000 2.577 235 F HA 0.299 4.825 4.527 -0.002 0.000 0.282 235 F C 0.259 176.029 175.800 -0.049 0.000 0.957 235 F CA -0.509 57.460 58.000 -0.053 0.000 1.168 235 F CB 0.563 39.520 39.000 -0.070 0.000 0.958 235 F HN 0.008 nan 8.300 nan 0.000 0.702 236 D N 0.500 120.981 120.400 0.135 0.000 2.492 236 D HA 0.223 4.861 4.640 -0.003 0.000 0.248 236 D C 0.474 176.790 176.300 0.027 0.000 1.101 236 D CA -0.098 53.935 54.000 0.056 0.000 0.840 236 D CB 1.906 42.725 40.800 0.032 0.000 1.209 236 D HN -0.236 nan 8.370 nan 0.000 0.524 237 K N 1.557 121.965 120.400 0.013 0.000 2.362 237 K HA -0.072 4.246 4.320 -0.003 0.000 0.200 237 K C 0.877 177.479 176.600 0.004 0.000 1.046 237 K CA 0.762 57.050 56.287 0.001 0.000 0.952 237 K CB 0.037 32.537 32.500 -0.001 0.000 0.753 237 K HN 0.615 nan 8.250 nan 0.000 0.466 238 E N -1.008 119.197 120.200 0.008 0.000 2.685 238 E HA 0.272 4.620 4.350 -0.003 0.000 0.208 238 E C 0.631 177.238 176.600 0.011 0.000 0.996 238 E CA -0.416 55.989 56.400 0.008 0.000 1.054 238 E CB 0.368 30.071 29.700 0.005 0.000 1.075 238 E HN 0.035 nan 8.360 nan 0.000 0.460 239 G N 0.764 109.576 108.800 0.019 0.000 2.509 239 G HA2 0.252 4.210 3.960 -0.003 0.000 0.269 239 G HA3 0.252 4.210 3.960 -0.003 0.000 0.269 239 G C 0.778 175.697 174.900 0.032 0.000 1.416 239 G CA 0.346 45.461 45.100 0.026 0.000 1.052 239 G HN 0.172 nan 8.290 nan 0.000 0.542 240 T N -3.768 110.812 114.554 0.042 0.000 2.958 240 T HA 0.223 4.571 4.350 -0.003 0.000 0.256 240 T C 0.524 175.274 174.700 0.083 0.000 0.983 240 T CA -0.072 62.059 62.100 0.051 0.000 0.924 240 T CB 0.129 69.021 68.868 0.039 0.000 1.136 240 T HN 0.235 nan 8.240 nan 0.000 0.506 241 V N 4.001 123.987 119.914 0.119 0.000 2.530 241 V HA 0.565 4.683 4.120 -0.003 0.000 0.282 241 V C 0.794 177.034 176.094 0.244 0.000 1.048 241 V CA -0.073 62.350 62.300 0.205 0.000 0.997 241 V CB 0.706 32.660 31.823 0.217 0.000 0.987 241 V HN 0.767 nan 8.190 nan 0.000 0.477 242 T N 1.641 116.327 114.554 0.220 0.000 2.858 242 T HA 0.686 5.034 4.350 -0.003 0.000 0.285 242 T C 1.009 175.811 174.700 0.169 0.000 1.052 242 T CA -0.063 62.112 62.100 0.126 0.000 1.009 242 T CB 1.933 70.848 68.868 0.079 0.000 1.241 242 T HN 0.599 nan 8.240 nan 0.000 0.542 243 A N 0.055 122.920 122.820 0.076 0.000 1.969 243 A HA 0.254 4.572 4.320 -0.003 0.000 0.218 243 A C 2.246 179.908 177.584 0.130 0.000 1.169 243 A CA 1.761 53.856 52.037 0.098 0.000 0.635 243 A CB -1.509 17.514 19.000 0.039 0.000 0.810 243 A HN 1.118 nan 8.150 nan 0.000 0.445 244 G N 0.557 109.419 108.800 0.104 0.000 2.430 244 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.216 244 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.216 244 G C 1.038 176.010 174.900 0.120 0.000 1.146 244 G CA 0.969 46.124 45.100 0.092 0.000 0.793 244 G HN 0.755 nan 8.290 nan 0.000 0.537 245 N N 0.268 119.061 118.700 0.156 0.000 2.270 245 N HA 0.446 5.184 4.740 -0.003 0.000 0.198 245 N C 0.402 176.053 175.510 0.236 0.000 1.117 245 N CA 0.224 53.386 53.050 0.187 0.000 0.845 245 N CB 0.381 38.973 38.487 0.175 0.000 0.980 245 N HN 0.275 nan 8.380 nan 0.000 0.486 246 A N -0.586 122.381 122.820 0.246 0.000 2.294 246 A HA 0.679 4.997 4.320 -0.003 0.000 0.330 246 A C 0.301 177.909 177.584 0.041 0.000 1.133 246 A CA -0.651 51.490 52.037 0.173 0.000 0.836 246 A CB 0.964 20.189 19.000 0.375 0.000 1.190 246 A HN 0.224 nan 8.150 nan 0.000 0.492 247 S N -0.685 114.922 115.700 -0.155 0.000 2.640 247 S HA 0.580 5.048 4.470 -0.003 0.000 0.262 247 S C 0.710 175.333 174.600 0.039 0.000 1.232 247 S CA 0.219 58.412 58.200 -0.012 0.000 0.988 247 S CB 0.495 63.628 63.200 -0.111 0.000 1.034 247 S HN 1.334 nan 8.310 nan 0.000 0.569 248 G N -0.351 108.444 108.800 -0.008 0.000 2.938 248 G HA2 0.615 4.573 3.960 -0.003 0.000 0.258 248 G HA3 0.615 4.573 3.960 -0.003 0.000 0.258 248 G C -1.422 173.321 174.900 -0.261 0.000 1.356 248 G CA -0.899 44.082 45.100 -0.198 0.000 1.052 248 G HN 0.705 nan 8.290 nan 0.000 0.550 249 L N 0.680 121.683 121.223 -0.368 0.000 2.282 249 L HA 0.499 4.838 4.340 -0.003 0.000 0.288 249 L C -0.591 176.113 176.870 -0.276 0.000 1.033 249 L CA -0.645 53.954 54.840 -0.401 0.000 0.807 249 L CB 1.434 42.992 42.059 -0.835 0.000 1.209 249 L HN 0.460 nan 8.230 nan 0.000 0.423 250 N N 0.967 119.566 118.700 -0.168 0.000 2.732 250 N HA 0.535 5.274 4.740 -0.003 0.000 0.259 250 N C -1.844 173.662 175.510 -0.005 0.000 1.402 250 N CA -0.949 52.049 53.050 -0.087 0.000 0.829 250 N CB 1.796 40.187 38.487 -0.159 0.000 1.495 250 N HN 0.398 nan 8.380 nan 0.000 0.511 251 D N -0.459 119.969 120.400 0.045 0.000 2.498 251 D HA 0.747 5.385 4.640 -0.003 0.000 0.247 251 D C -0.247 176.123 176.300 0.117 0.000 1.070 251 D CA -0.326 53.728 54.000 0.089 0.000 0.842 251 D CB 1.884 42.803 40.800 0.199 0.000 1.361 251 D HN 0.659 nan 8.370 nan 0.000 0.484 252 G N -0.657 108.146 108.800 0.005 0.000 2.338 252 G HA2 0.621 4.579 3.960 -0.003 0.000 0.295 252 G HA3 0.621 4.579 3.960 -0.003 0.000 0.295 252 G C -1.929 172.908 174.900 -0.104 0.000 1.461 252 G CA -0.387 44.691 45.100 -0.036 0.000 0.817 252 G HN 0.590 nan 8.290 nan 0.000 0.556 253 A N -1.062 121.688 122.820 -0.117 0.000 2.469 253 A HA 1.129 5.447 4.320 -0.003 0.000 0.299 253 A C -0.218 177.337 177.584 -0.049 0.000 1.098 253 A CA 0.049 52.031 52.037 -0.092 0.000 0.737 253 A CB 1.798 20.725 19.000 -0.120 0.000 1.312 253 A HN 2.584 nan 8.150 nan 0.000 0.414 254 A N -0.276 122.523 122.820 -0.035 0.000 2.540 254 A HA 0.925 5.243 4.320 -0.003 0.000 0.297 254 A C -0.529 177.048 177.584 -0.011 0.000 1.056 254 A CA 0.219 52.252 52.037 -0.008 0.000 0.700 254 A CB 0.997 19.999 19.000 0.004 0.000 1.280 254 A HN 2.634 nan 8.150 nan 0.000 0.398 255 A N 0.325 123.150 122.820 0.009 0.000 2.583 255 A HA 1.059 5.378 4.320 -0.003 0.000 0.289 255 A C -0.519 177.075 177.584 0.017 0.000 1.151 255 A CA -0.118 51.917 52.037 -0.004 0.000 0.695 255 A CB 1.241 20.230 19.000 -0.018 0.000 1.290 255 A HN 2.643 nan 8.150 nan 0.000 0.419 256 A N -0.090 122.726 122.820 -0.006 0.000 2.449 256 A HA 0.699 5.017 4.320 -0.003 0.000 0.302 256 A C -1.308 176.267 177.584 -0.015 0.000 1.048 256 A CA -0.346 51.690 52.037 -0.003 0.000 0.708 256 A CB 1.165 20.156 19.000 -0.016 0.000 1.274 256 A HN 1.565 nan 8.150 nan 0.000 0.410 257 L N 2.877 124.097 121.223 -0.006 0.000 2.275 257 L HA 0.703 5.041 4.340 -0.003 0.000 0.288 257 L C -1.218 175.643 176.870 -0.015 0.000 1.046 257 L CA -0.524 54.309 54.840 -0.011 0.000 0.805 257 L CB 0.695 42.755 42.059 0.000 0.000 1.193 257 L HN 0.692 nan 8.230 nan 0.000 0.426 258 L N 6.183 127.394 121.223 -0.020 0.000 2.330 258 L HA 0.731 5.069 4.340 -0.003 0.000 0.271 258 L C -0.133 176.732 176.870 -0.010 0.000 1.013 258 L CA -0.634 54.196 54.840 -0.018 0.000 0.816 258 L CB 1.891 43.934 42.059 -0.027 0.000 1.287 258 L HN 0.743 nan 8.230 nan 0.000 0.435 259 M N -0.535 119.061 119.600 -0.006 0.000 2.949 259 M HA 0.450 4.928 4.480 -0.003 0.000 0.270 259 M C -0.761 175.541 176.300 0.002 0.000 1.221 259 M CA -0.818 54.482 55.300 -0.000 0.000 0.818 259 M CB 1.919 34.520 32.600 0.002 0.000 1.635 259 M HN 0.461 nan 8.290 nan 0.000 0.492 260 S N -0.300 115.403 115.700 0.006 0.000 2.579 260 S HA 0.135 4.603 4.470 -0.003 0.000 0.275 260 S C 0.691 175.296 174.600 0.008 0.000 1.345 260 S CA 0.474 58.679 58.200 0.008 0.000 1.031 260 S CB 1.249 64.455 63.200 0.010 0.000 0.892 260 S HN 0.949 nan 8.310 nan 0.000 0.529 261 E N 2.076 122.282 120.200 0.010 0.000 2.086 261 E HA -0.244 4.105 4.350 -0.003 0.000 0.200 261 E C 2.172 178.778 176.600 0.010 0.000 1.012 261 E CA 1.592 57.999 56.400 0.011 0.000 0.812 261 E CB -0.612 29.097 29.700 0.015 0.000 0.743 261 E HN 0.891 nan 8.360 nan 0.000 0.453 262 A N 0.614 123.441 122.820 0.011 0.000 1.933 262 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 262 A C 2.011 179.600 177.584 0.009 0.000 1.175 262 A CA 1.713 53.756 52.037 0.010 0.000 0.628 262 A CB -0.527 18.479 19.000 0.010 0.000 0.814 262 A HN 0.427 nan 8.150 nan 0.000 0.444 263 E N -0.069 120.136 120.200 0.008 0.000 2.072 263 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 263 E C 2.082 178.686 176.600 0.007 0.000 0.985 263 E CA 1.093 57.497 56.400 0.007 0.000 0.801 263 E CB -0.290 29.414 29.700 0.007 0.000 0.750 263 E HN 0.515 nan 8.360 nan 0.000 0.452 264 A N 0.260 123.084 122.820 0.006 0.000 1.933 264 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 264 A C 2.337 179.925 177.584 0.006 0.000 1.175 264 A CA 1.829 53.869 52.037 0.005 0.000 0.628 264 A CB -0.841 18.161 19.000 0.004 0.000 0.814 264 A HN 0.328 nan 8.150 nan 0.000 0.444 265 S N -0.672 115.032 115.700 0.007 0.000 2.355 265 S HA -0.172 4.297 4.470 -0.003 0.000 0.222 265 S C 2.173 176.778 174.600 0.007 0.000 1.031 265 S CA 1.413 59.617 58.200 0.008 0.000 0.993 265 S CB -0.303 62.902 63.200 0.008 0.000 0.859 265 S HN 0.634 nan 8.310 nan 0.000 0.453 266 R N 0.393 120.898 120.500 0.007 0.000 2.105 266 R HA -0.009 4.329 4.340 -0.003 0.000 0.239 266 R C 2.454 178.758 176.300 0.007 0.000 1.135 266 R CA 1.620 57.724 56.100 0.007 0.000 0.967 266 R CB -0.240 30.064 30.300 0.007 0.000 0.861 266 R HN 0.363 nan 8.270 nan 0.000 0.442 267 R N -0.649 119.855 120.500 0.007 0.000 2.275 267 R HA 0.071 4.409 4.340 -0.003 0.000 0.199 267 R C 0.985 177.290 176.300 0.007 0.000 0.989 267 R CA 0.599 56.703 56.100 0.007 0.000 1.016 267 R CB 0.364 30.669 30.300 0.007 0.000 0.918 267 R HN 0.411 nan 8.270 nan 0.000 0.473 268 G N 1.444 110.248 108.800 0.007 0.000 2.160 268 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.244 268 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.244 268 G C 0.074 174.979 174.900 0.008 0.000 1.022 268 G CA -0.223 44.882 45.100 0.007 0.000 0.741 268 G HN 0.228 nan 8.290 nan 0.000 0.508 269 I N 0.292 120.866 120.570 0.007 0.000 2.395 269 I HA 0.244 4.412 4.170 -0.003 0.000 0.289 269 I C 0.755 176.874 176.117 0.004 0.000 1.023 269 I CA -0.611 60.693 61.300 0.006 0.000 1.350 269 I CB 1.422 39.425 38.000 0.005 0.000 1.409 269 I HN 0.089 nan 8.210 nan 0.000 0.507 270 Q N 9.384 129.186 119.800 0.003 0.000 2.423 270 Q HA 0.313 4.651 4.340 -0.003 0.000 0.235 270 Q C -2.390 173.604 176.000 -0.011 0.000 1.100 270 Q CA -1.925 53.877 55.803 -0.001 0.000 0.908 270 Q CB 0.316 29.055 28.738 0.002 0.000 1.312 270 Q HN 0.229 nan 8.270 nan 0.000 0.497 271 P HA -0.009 nan 4.420 nan 0.000 0.272 271 P C 0.221 177.492 177.300 -0.049 0.000 1.223 271 P CA -0.496 62.588 63.100 -0.027 0.000 0.784 271 P CB 0.778 32.468 31.700 -0.017 0.000 0.923 272 L N 0.460 121.631 121.223 -0.086 0.000 2.265 272 L HA 0.151 4.489 4.340 -0.003 0.000 0.215 272 L C 1.299 178.117 176.870 -0.087 0.000 1.117 272 L CA 1.476 56.233 54.840 -0.139 0.000 0.782 272 L CB -1.588 40.325 42.059 -0.242 0.000 0.914 272 L HN 0.735 nan 8.230 nan 0.000 0.441 273 G N -1.445 107.327 108.800 -0.046 0.000 2.377 273 G HA2 0.272 4.231 3.960 -0.003 0.000 0.297 273 G HA3 0.272 4.231 3.960 -0.003 0.000 0.297 273 G C -1.252 173.653 174.900 0.009 0.000 1.547 273 G CA -0.956 44.139 45.100 -0.009 0.000 0.833 273 G HN -0.036 nan 8.290 nan 0.000 0.583 274 R N 0.937 121.458 120.500 0.035 0.000 2.297 274 R HA 0.549 4.888 4.340 -0.003 0.000 0.308 274 R C 0.014 176.339 176.300 0.042 0.000 1.029 274 R CA -0.784 55.338 56.100 0.038 0.000 0.929 274 R CB 0.557 30.887 30.300 0.050 0.000 1.046 274 R HN 0.409 nan 8.270 nan 0.000 0.461 275 I N 6.853 127.439 120.570 0.027 0.000 2.471 275 I HA -0.060 4.108 4.170 -0.003 0.000 0.294 275 I C 1.657 177.782 176.117 0.012 0.000 1.123 275 I CA -0.184 61.133 61.300 0.027 0.000 1.336 275 I CB 1.061 39.077 38.000 0.027 0.000 1.430 275 I HN 0.636 nan 8.210 nan 0.000 0.533 276 V N 2.850 122.745 119.914 -0.033 0.000 2.649 276 V HA 0.084 4.202 4.120 -0.003 0.000 0.248 276 V C 0.794 176.797 176.094 -0.152 0.000 1.054 276 V CA 1.220 63.447 62.300 -0.122 0.000 1.073 276 V CB -0.278 31.384 31.823 -0.268 0.000 0.699 276 V HN 0.796 nan 8.190 nan 0.000 0.463 277 S N -0.963 114.674 115.700 -0.105 0.000 2.611 277 S HA 0.579 5.047 4.470 -0.003 0.000 0.270 277 S C -1.431 173.226 174.600 0.096 0.000 1.131 277 S CA -0.321 57.841 58.200 -0.063 0.000 0.826 277 S CB 1.237 64.301 63.200 -0.227 0.000 1.095 277 S HN 1.440 nan 8.310 nan 0.000 0.461 278 W N 0.561 121.817 121.300 -0.073 0.000 3.025 278 W HA 0.856 5.512 4.660 -0.007 0.000 0.343 278 W C -1.670 174.835 176.519 -0.024 0.000 1.246 278 W CA -0.819 56.504 57.345 -0.036 0.000 1.178 278 W CB 0.964 30.413 29.460 -0.017 0.000 1.463 278 W HN 1.565 nan 8.180 nan 0.000 0.578 279 A N 1.133 123.769 122.820 -0.308 0.000 2.605 279 A HA 0.685 5.003 4.320 -0.003 0.000 0.294 279 A C -1.619 175.888 177.584 -0.129 0.000 1.062 279 A CA -0.418 51.262 52.037 -0.595 0.000 0.682 279 A CB 1.640 20.433 19.000 -0.345 0.000 1.278 279 A HN 0.824 nan 8.150 nan 0.000 0.410 280 T N 0.276 114.739 114.554 -0.151 0.000 2.952 280 T HA 0.651 4.999 4.350 -0.003 0.000 0.305 280 T C -1.604 173.106 174.700 0.016 0.000 1.064 280 T CA -0.252 61.897 62.100 0.082 0.000 1.008 280 T CB 1.123 70.173 68.868 0.303 0.000 1.078 280 T HN 1.315 nan 8.240 nan 0.000 0.459 281 V N 2.806 122.742 119.914 0.035 0.000 2.971 281 V HA 0.831 4.949 4.120 -0.003 0.000 0.309 281 V C 0.748 176.863 176.094 0.035 0.000 1.130 281 V CA -0.906 61.404 62.300 0.017 0.000 0.964 281 V CB 2.209 34.030 31.823 -0.004 0.000 1.029 281 V HN 1.079 nan 8.190 nan 0.000 0.427 282 G N 1.022 109.838 108.800 0.027 0.000 2.425 282 G HA2 0.701 4.659 3.960 -0.003 0.000 0.302 282 G HA3 0.701 4.659 3.960 -0.003 0.000 0.302 282 G C -0.503 174.411 174.900 0.023 0.000 1.159 282 G CA -0.144 44.973 45.100 0.029 0.000 0.865 282 G HN 1.172 nan 8.290 nan 0.000 0.515 283 V N -1.390 118.542 119.914 0.030 0.000 3.156 283 V HA 0.596 4.715 4.120 -0.003 0.000 0.311 283 V C -0.352 175.757 176.094 0.026 0.000 1.208 283 V CA -1.338 60.979 62.300 0.029 0.000 1.063 283 V CB 1.778 33.626 31.823 0.041 0.000 1.098 283 V HN 0.572 nan 8.190 nan 0.000 0.452 284 D N 1.548 121.965 120.400 0.028 0.000 2.487 284 D HA 0.193 4.831 4.640 -0.003 0.000 0.243 284 D C -1.643 174.696 176.300 0.064 0.000 1.154 284 D CA -1.102 52.917 54.000 0.031 0.000 0.876 284 D CB 1.835 42.651 40.800 0.026 0.000 1.161 284 D HN 0.371 nan 8.370 nan 0.000 0.478 285 P HA -0.179 nan 4.420 nan 0.000 0.217 285 P C 1.039 178.448 177.300 0.182 0.000 1.151 285 P CA 1.542 64.759 63.100 0.194 0.000 0.849 285 P CB 0.238 32.136 31.700 0.330 0.000 0.787 286 K N -0.583 119.876 120.400 0.099 0.000 2.147 286 K HA -0.056 4.262 4.320 -0.003 0.000 0.205 286 K C 1.007 177.616 176.600 0.014 0.000 1.049 286 K CA 1.432 57.719 56.287 -0.000 0.000 0.936 286 K CB -0.299 32.104 32.500 -0.162 0.000 0.722 286 K HN 0.166 nan 8.250 nan 0.000 0.446 287 V N -0.471 119.460 119.914 0.029 0.000 2.802 287 V HA 0.139 4.257 4.120 -0.003 0.000 0.350 287 V C 0.891 177.009 176.094 0.040 0.000 1.233 287 V CA -0.541 61.776 62.300 0.028 0.000 1.337 287 V CB 0.050 31.908 31.823 0.058 0.000 1.497 287 V HN 0.142 nan 8.190 nan 0.000 0.616 288 M N 0.641 120.273 119.600 0.053 0.000 2.279 288 M HA 0.200 4.679 4.480 -0.003 0.000 0.264 288 M C 1.790 178.121 176.300 0.052 0.000 1.062 288 M CA 2.380 57.721 55.300 0.069 0.000 1.099 288 M CB -1.413 31.247 32.600 0.100 0.000 1.394 288 M HN 0.308 nan 8.290 nan 0.000 0.426 289 G N 0.177 108.995 108.800 0.030 0.000 2.501 289 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.220 289 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.220 289 G C 1.526 176.409 174.900 -0.028 0.000 1.114 289 G CA 1.261 46.370 45.100 0.016 0.000 0.757 289 G HN 0.717 nan 8.290 nan 0.000 0.559 290 T N -2.417 112.126 114.554 -0.019 0.000 3.129 290 T HA 0.260 4.608 4.350 -0.003 0.000 0.251 290 T C 2.301 176.999 174.700 -0.003 0.000 1.117 290 T CA 0.945 63.024 62.100 -0.035 0.000 1.034 290 T CB 0.314 69.201 68.868 0.033 0.000 0.968 290 T HN 0.150 nan 8.240 nan 0.000 0.526 291 G N 2.884 111.697 108.800 0.021 0.000 2.505 291 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.220 291 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.220 291 G C -0.577 174.344 174.900 0.035 0.000 1.145 291 G CA 0.831 45.953 45.100 0.037 0.000 0.761 291 G HN 0.470 nan 8.290 nan 0.000 0.571 292 P HA -0.038 nan 4.420 nan 0.000 0.219 292 P C 1.827 179.138 177.300 0.019 0.000 1.146 292 P CA 0.622 63.757 63.100 0.057 0.000 0.808 292 P CB -0.014 31.733 31.700 0.079 0.000 0.779 293 I N 0.789 121.340 120.570 -0.030 0.000 2.072 293 I HA -0.152 4.016 4.170 -0.003 0.000 0.235 293 I C -0.313 175.783 176.117 -0.035 0.000 1.058 293 I CA 1.971 63.230 61.300 -0.068 0.000 1.320 293 I CB -2.048 35.916 38.000 -0.060 0.000 1.047 293 I HN 0.035 nan 8.210 nan 0.000 0.397 294 P HA -0.181 nan 4.420 nan 0.000 0.217 294 P C 1.380 178.675 177.300 -0.008 0.000 1.150 294 P CA 2.117 65.212 63.100 -0.008 0.000 0.832 294 P CB -0.043 31.657 31.700 0.000 0.000 0.787 295 A N 0.444 123.271 122.820 0.010 0.000 1.877 295 A HA -0.145 4.174 4.320 -0.003 0.000 0.216 295 A C 2.493 180.096 177.584 0.031 0.000 1.186 295 A CA 2.302 54.351 52.037 0.020 0.000 0.620 295 A CB -1.488 17.546 19.000 0.057 0.000 0.822 295 A HN 0.213 nan 8.150 nan 0.000 0.443 296 S N -0.396 115.340 115.700 0.060 0.000 2.368 296 S HA -0.124 4.344 4.470 -0.003 0.000 0.224 296 S C 2.039 176.674 174.600 0.058 0.000 1.029 296 S CA 1.237 59.500 58.200 0.106 0.000 0.988 296 S CB -0.326 62.987 63.200 0.189 0.000 0.838 296 S HN 0.593 nan 8.310 nan 0.000 0.462 297 R N 1.168 121.672 120.500 0.006 0.000 2.091 297 R HA -0.071 4.267 4.340 -0.003 0.000 0.238 297 R C 2.355 178.647 176.300 -0.013 0.000 1.136 297 R CA 1.390 57.487 56.100 -0.005 0.000 0.959 297 R CB -0.222 30.062 30.300 -0.026 0.000 0.856 297 R HN 0.123 nan 8.270 nan 0.000 0.437 298 K N 0.889 121.268 120.400 -0.035 0.000 2.062 298 K HA 0.015 4.333 4.320 -0.003 0.000 0.205 298 K C 1.813 178.352 176.600 -0.101 0.000 1.051 298 K CA 1.573 57.816 56.287 -0.074 0.000 0.941 298 K CB -0.360 32.081 32.500 -0.098 0.000 0.719 298 K HN 0.131 nan 8.250 nan 0.000 0.440 299 A N 0.730 123.501 122.820 -0.082 0.000 1.940 299 A HA -0.100 4.219 4.320 -0.003 0.000 0.219 299 A C 2.231 179.756 177.584 -0.099 0.000 1.176 299 A CA 1.622 53.599 52.037 -0.100 0.000 0.631 299 A CB -0.666 18.319 19.000 -0.025 0.000 0.814 299 A HN 0.316 nan 8.150 nan 0.000 0.446 300 L N -0.867 120.351 121.223 -0.010 0.000 2.093 300 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 300 L C 2.632 179.495 176.870 -0.012 0.000 1.085 300 L CA 1.625 56.489 54.840 0.040 0.000 0.755 300 L CB -0.453 41.707 42.059 0.167 0.000 0.904 300 L HN 0.625 nan 8.230 nan 0.000 0.435 301 E N 0.698 120.883 120.200 -0.025 0.000 2.110 301 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 301 E C 2.304 178.858 176.600 -0.076 0.000 0.988 301 E CA 1.041 57.423 56.400 -0.030 0.000 0.804 301 E CB 0.107 29.787 29.700 -0.033 0.000 0.745 301 E HN 0.399 nan 8.360 nan 0.000 0.458 302 R N -0.071 120.352 120.500 -0.128 0.000 2.092 302 R HA -0.030 4.308 4.340 -0.003 0.000 0.231 302 R C 2.346 178.518 176.300 -0.213 0.000 1.119 302 R CA 1.032 57.033 56.100 -0.163 0.000 0.970 302 R CB -0.194 29.984 30.300 -0.203 0.000 0.864 302 R HN 0.165 nan 8.270 nan 0.000 0.440 303 A N 0.176 122.792 122.820 -0.340 0.000 2.119 303 A HA 0.090 4.408 4.320 -0.003 0.000 0.217 303 A C 1.504 178.862 177.584 -0.377 0.000 1.153 303 A CA 1.026 52.702 52.037 -0.602 0.000 0.692 303 A CB -0.337 17.811 19.000 -1.421 0.000 0.799 303 A HN 0.464 nan 8.150 nan 0.000 0.458 304 G N -3.057 105.670 108.800 -0.121 0.000 2.160 304 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.244 304 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.244 304 G C -0.369 174.722 174.900 0.319 0.000 1.022 304 G CA 0.272 45.420 45.100 0.080 0.000 0.741 304 G HN 0.372 nan 8.290 nan 0.000 0.508 305 W N 0.624 121.937 121.300 0.023 0.000 2.551 305 W HA 0.669 5.329 4.660 -0.001 0.000 0.330 305 W C 0.605 177.145 176.519 0.035 0.000 1.063 305 W CA -1.806 55.558 57.345 0.032 0.000 1.222 305 W CB 0.965 30.451 29.460 0.043 0.000 1.349 305 W HN 0.043 nan 8.180 nan 0.000 0.536 306 K N 2.689 123.223 120.400 0.224 0.000 2.154 306 K HA 0.274 4.592 4.320 -0.003 0.000 0.264 306 K C 1.303 178.001 176.600 0.163 0.000 1.008 306 K CA -0.638 55.735 56.287 0.144 0.000 0.937 306 K CB 1.415 33.964 32.500 0.081 0.000 1.002 306 K HN 0.338 nan 8.250 nan 0.000 0.469 307 I N 1.328 121.986 120.570 0.148 0.000 2.151 307 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 307 I C 2.163 178.384 176.117 0.174 0.000 1.080 307 I CA 1.819 63.233 61.300 0.190 0.000 1.339 307 I CB -0.566 37.506 38.000 0.119 0.000 1.039 307 I HN 0.945 nan 8.210 nan 0.000 0.409 308 G N 0.051 108.915 108.800 0.106 0.000 2.535 308 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 308 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 308 G C 1.095 176.000 174.900 0.009 0.000 1.122 308 G CA 0.598 45.737 45.100 0.067 0.000 0.769 308 G HN 0.331 nan 8.290 nan 0.000 0.549 309 D N 0.193 120.579 120.400 -0.024 0.000 2.269 309 D HA 0.011 4.649 4.640 -0.003 0.000 0.208 309 D C 1.303 177.471 176.300 -0.220 0.000 0.963 309 D CA 0.135 54.038 54.000 -0.162 0.000 0.864 309 D CB 0.035 40.664 40.800 -0.285 0.000 0.936 309 D HN 0.258 nan 8.370 nan 0.000 0.505 310 L N 1.426 122.593 121.223 -0.092 0.000 2.416 310 L HA 0.050 4.388 4.340 -0.003 0.000 0.272 310 L C 1.218 178.037 176.870 -0.086 0.000 1.161 310 L CA 0.016 54.805 54.840 -0.084 0.000 0.845 310 L CB 0.800 42.886 42.059 0.045 0.000 1.119 310 L HN -0.182 nan 8.230 nan 0.000 0.464 311 D N 2.215 122.549 120.400 -0.109 0.000 2.388 311 D HA 0.217 4.855 4.640 -0.003 0.000 0.208 311 D C -0.171 176.080 176.300 -0.081 0.000 1.035 311 D CA 0.559 54.506 54.000 -0.087 0.000 0.875 311 D CB 1.082 41.828 40.800 -0.090 0.000 0.984 311 D HN 0.148 nan 8.370 nan 0.000 0.508 312 L N 0.424 121.594 121.223 -0.089 0.000 2.545 312 L HA 0.350 4.688 4.340 -0.003 0.000 0.258 312 L C -1.817 174.967 176.870 -0.143 0.000 0.942 312 L CA -0.675 54.103 54.840 -0.103 0.000 0.855 312 L CB 2.555 44.577 42.059 -0.063 0.000 1.374 312 L HN -0.337 nan 8.230 nan 0.000 0.411 313 V N 2.998 122.780 119.914 -0.220 0.000 2.686 313 V HA 0.571 4.690 4.120 -0.003 0.000 0.306 313 V C -1.011 174.948 176.094 -0.226 0.000 1.065 313 V CA -0.682 61.420 62.300 -0.329 0.000 0.894 313 V CB 2.062 33.433 31.823 -0.754 0.000 1.004 313 V HN 0.638 nan 8.190 nan 0.000 0.424 314 E N 3.248 123.364 120.200 -0.140 0.000 2.101 314 E HA 0.620 4.969 4.350 -0.003 0.000 0.260 314 E C -0.389 176.187 176.600 -0.040 0.000 0.897 314 E CA -0.238 56.122 56.400 -0.066 0.000 0.744 314 E CB 1.995 31.693 29.700 -0.004 0.000 1.140 314 E HN 0.791 nan 8.360 nan 0.000 0.419 315 A N 4.045 126.850 122.820 -0.024 0.000 2.271 315 A HA 0.335 4.654 4.320 -0.003 0.000 0.317 315 A C 0.132 177.760 177.584 0.073 0.000 1.245 315 A CA -0.755 51.326 52.037 0.074 0.000 0.857 315 A CB 0.388 19.496 19.000 0.179 0.000 1.175 315 A HN 0.472 nan 8.150 nan 0.000 0.512 316 N N 1.727 120.457 118.700 0.050 0.000 2.513 316 N HA 0.143 4.881 4.740 -0.003 0.000 0.268 316 N C -0.357 175.141 175.510 -0.020 0.000 1.180 316 N CA 0.304 53.354 53.050 -0.000 0.000 0.948 316 N CB 0.535 38.999 38.487 -0.038 0.000 1.083 316 N HN 0.602 nan 8.380 nan 0.000 0.455 317 E N 2.526 122.706 120.200 -0.032 0.000 2.069 317 E HA 0.246 4.594 4.350 -0.003 0.000 0.254 317 E C 0.306 176.805 176.600 -0.169 0.000 1.088 317 E CA -0.481 55.921 56.400 0.003 0.000 1.017 317 E CB 0.382 30.171 29.700 0.148 0.000 1.226 317 E HN 0.692 nan 8.360 nan 0.000 0.458 318 A N 2.878 125.546 122.820 -0.254 0.000 1.877 318 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 318 A C 0.319 177.448 177.584 -0.759 0.000 1.186 318 A CA 1.185 52.920 52.037 -0.504 0.000 0.620 318 A CB 0.070 18.931 19.000 -0.230 0.000 0.822 318 A HN 0.424 nan 8.150 nan 0.000 0.443 319 F N -4.215 115.710 119.950 -0.041 0.000 2.591 319 F HA 0.573 5.098 4.527 -0.004 0.000 0.309 319 F C 1.071 176.827 175.800 -0.073 0.000 1.098 319 F CA -0.489 57.502 58.000 -0.015 0.000 0.937 319 F CB 1.531 40.509 39.000 -0.037 0.000 1.250 319 F HN 0.078 nan 8.300 nan 0.000 0.447 320 A N 1.801 124.694 122.820 0.122 0.000 1.927 320 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 320 A C 2.255 179.681 177.584 -0.263 0.000 1.185 320 A CA 2.605 54.565 52.037 -0.129 0.000 0.639 320 A CB -1.167 17.880 19.000 0.079 0.000 0.820 320 A HN 0.970 nan 8.150 nan 0.000 0.451 321 A N -0.063 122.715 122.820 -0.069 0.000 1.883 321 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 321 A C 2.149 179.628 177.584 -0.174 0.000 1.186 321 A CA 2.392 54.367 52.037 -0.103 0.000 0.624 321 A CB -0.622 18.340 19.000 -0.063 0.000 0.822 321 A HN 0.769 nan 8.150 nan 0.000 0.444 322 Q N -0.398 119.331 119.800 -0.118 0.000 2.096 322 Q HA 0.300 4.638 4.340 -0.003 0.000 0.197 322 Q C 1.889 177.755 176.000 -0.224 0.000 0.964 322 Q CA 1.858 57.565 55.803 -0.161 0.000 0.838 322 Q CB -1.074 27.635 28.738 -0.047 0.000 0.906 322 Q HN 0.445 nan 8.270 nan 0.000 0.444 323 A N 0.676 123.357 122.820 -0.232 0.000 1.917 323 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 323 A C 2.349 179.721 177.584 -0.354 0.000 1.182 323 A CA 1.591 53.467 52.037 -0.269 0.000 0.633 323 A CB -1.284 17.489 19.000 -0.378 0.000 0.819 323 A HN 0.614 nan 8.150 nan 0.000 0.448 324 C N -1.241 117.755 119.300 -0.506 0.000 2.432 324 C HA 0.049 4.507 4.460 -0.003 0.000 0.277 324 C C 3.337 178.141 174.990 -0.310 0.000 1.249 324 C CA 0.780 59.582 59.018 -0.359 0.000 1.725 324 C CB -1.416 26.141 27.740 -0.305 0.000 2.028 324 C HN 0.722 nan 8.230 nan 0.000 0.477 325 A N 0.402 122.940 122.820 -0.470 0.000 1.865 325 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 325 A C 2.306 179.382 177.584 -0.846 0.000 1.191 325 A CA 2.439 53.921 52.037 -0.926 0.000 0.623 325 A CB -1.020 17.225 19.000 -1.257 0.000 0.826 325 A HN 0.350 nan 8.150 nan 0.000 0.444 326 V N 1.007 120.610 119.914 -0.519 0.000 2.252 326 V HA -0.330 3.788 4.120 -0.003 0.000 0.249 326 V C 2.373 178.310 176.094 -0.262 0.000 1.056 326 V CA 2.400 64.505 62.300 -0.324 0.000 1.022 326 V CB -1.057 30.701 31.823 -0.109 0.000 0.641 326 V HN 0.584 nan 8.190 nan 0.000 0.445 327 N N -0.196 118.448 118.700 -0.094 0.000 2.166 327 N HA -0.168 4.571 4.740 -0.003 0.000 0.186 327 N C 1.806 177.263 175.510 -0.089 0.000 1.019 327 N CA 1.418 54.503 53.050 0.058 0.000 0.856 327 N CB -0.338 38.277 38.487 0.213 0.000 0.993 327 N HN 0.503 nan 8.380 nan 0.000 0.426 328 K N 0.859 121.186 120.400 -0.122 0.000 2.002 328 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 328 K C 1.686 178.265 176.600 -0.035 0.000 1.048 328 K CA 1.433 57.699 56.287 -0.034 0.000 0.930 328 K CB -0.119 32.407 32.500 0.044 0.000 0.714 328 K HN 0.109 nan 8.250 nan 0.000 0.438 329 D N 0.196 120.520 120.400 -0.126 0.000 2.117 329 D HA -0.145 4.493 4.640 -0.003 0.000 0.198 329 D C 1.929 178.131 176.300 -0.164 0.000 0.982 329 D CA 1.061 55.047 54.000 -0.022 0.000 0.828 329 D CB 0.156 40.951 40.800 -0.008 0.000 0.967 329 D HN 0.229 nan 8.370 nan 0.000 0.464 330 L N -0.195 120.791 121.223 -0.396 0.000 2.109 330 L HA 0.045 4.383 4.340 -0.003 0.000 0.207 330 L C 1.986 178.593 176.870 -0.439 0.000 1.086 330 L CA 0.956 55.431 54.840 -0.609 0.000 0.760 330 L CB -0.404 40.827 42.059 -1.380 0.000 0.910 330 L HN 0.275 nan 8.230 nan 0.000 0.437 331 G N -0.564 108.040 108.800 -0.327 0.000 2.148 331 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.254 331 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.254 331 G C -0.077 174.847 174.900 0.040 0.000 0.981 331 G CA 0.197 45.244 45.100 -0.089 0.000 0.670 331 G HN 0.356 nan 8.290 nan 0.000 0.528 332 W N 0.664 121.982 121.300 0.031 0.000 2.112 332 W HA 0.622 5.279 4.660 -0.004 0.000 0.349 332 W C 0.108 176.644 176.519 0.028 0.000 1.289 332 W CA -2.266 55.097 57.345 0.029 0.000 1.256 332 W CB 0.193 29.673 29.460 0.033 0.000 1.148 332 W HN 0.094 nan 8.180 nan 0.000 0.590 333 D N 3.455 124.027 120.400 0.286 0.000 2.401 333 D HA 0.023 4.661 4.640 -0.003 0.000 0.254 333 D C -0.972 175.406 176.300 0.130 0.000 1.192 333 D CA -1.792 52.303 54.000 0.158 0.000 0.885 333 D CB 1.254 42.102 40.800 0.081 0.000 1.147 333 D HN 0.138 nan 8.370 nan 0.000 0.478 334 P HA -0.146 nan 4.420 nan 0.000 0.222 334 P C 1.086 178.404 177.300 0.030 0.000 1.147 334 P CA 0.770 63.938 63.100 0.113 0.000 0.790 334 P CB 0.030 31.814 31.700 0.141 0.000 0.780 335 S N 0.020 115.730 115.700 0.016 0.000 2.555 335 S HA -0.062 4.406 4.470 -0.003 0.000 0.230 335 S C 1.748 176.325 174.600 -0.039 0.000 0.978 335 S CA 0.415 58.607 58.200 -0.013 0.000 0.934 335 S CB -1.420 61.777 63.200 -0.006 0.000 0.766 335 S HN 0.369 nan 8.310 nan 0.000 0.533 336 I N -1.382 119.151 120.570 -0.061 0.000 3.928 336 I HA 0.455 4.624 4.170 -0.003 0.000 0.335 336 I C -0.632 175.387 176.117 -0.162 0.000 1.325 336 I CA -0.509 60.731 61.300 -0.100 0.000 1.107 336 I CB 0.503 38.444 38.000 -0.099 0.000 1.014 336 I HN -0.021 nan 8.210 nan 0.000 0.400 337 V N 2.693 122.513 119.914 -0.157 0.000 2.417 337 V HA 0.354 4.472 4.120 -0.003 0.000 0.291 337 V C -0.064 175.972 176.094 -0.096 0.000 1.024 337 V CA -0.680 61.503 62.300 -0.196 0.000 0.861 337 V CB 0.867 32.562 31.823 -0.213 0.000 0.985 337 V HN 0.478 nan 8.190 nan 0.000 0.436 338 N N 2.764 121.416 118.700 -0.080 0.000 2.699 338 N HA -0.152 4.586 4.740 -0.003 0.000 0.256 338 N C 0.946 176.434 175.510 -0.036 0.000 0.993 338 N CA 0.773 53.804 53.050 -0.032 0.000 0.759 338 N CB -0.866 37.614 38.487 -0.012 0.000 0.906 338 N HN 0.504 nan 8.380 nan 0.000 0.541 339 V N -0.303 119.587 119.914 -0.040 0.000 2.568 339 V HA -0.197 3.921 4.120 -0.003 0.000 0.253 339 V C 1.493 177.563 176.094 -0.040 0.000 1.072 339 V CA 1.657 63.929 62.300 -0.047 0.000 1.084 339 V CB -0.108 31.687 31.823 -0.047 0.000 0.676 339 V HN 0.506 nan 8.190 nan 0.000 0.469 340 N N 0.174 118.874 118.700 0.001 0.000 2.279 340 N HA 0.329 5.067 4.740 -0.003 0.000 0.226 340 N C 0.619 176.202 175.510 0.121 0.000 1.126 340 N CA 0.893 53.952 53.050 0.015 0.000 0.846 340 N CB 0.789 39.291 38.487 0.024 0.000 1.050 340 N HN 0.512 nan 8.380 nan 0.000 0.502 341 G N -0.871 107.956 108.800 0.046 0.000 2.781 341 G HA2 0.034 3.992 3.960 -0.003 0.000 0.683 341 G HA3 0.034 3.992 3.960 -0.003 0.000 0.683 341 G C -0.082 174.850 174.900 0.053 0.000 1.390 341 G CA -0.551 44.569 45.100 0.033 0.000 0.850 341 G HN 0.460 nan 8.290 nan 0.000 0.557 342 G N -1.662 107.149 108.800 0.018 0.000 3.175 342 G HA2 0.830 4.788 3.960 -0.003 0.000 0.255 342 G HA3 0.830 4.788 3.960 -0.003 0.000 0.255 342 G C 1.213 176.138 174.900 0.042 0.000 1.352 342 G CA 0.906 46.028 45.100 0.036 0.000 1.037 342 G HN 2.028 nan 8.290 nan 0.000 0.556 343 A N -0.799 122.041 122.820 0.034 0.000 2.076 343 A HA 0.015 4.333 4.320 -0.003 0.000 0.220 343 A C 2.259 179.899 177.584 0.092 0.000 1.160 343 A CA 1.240 53.299 52.037 0.037 0.000 0.653 343 A CB -0.566 18.400 19.000 -0.057 0.000 0.801 343 A HN 0.512 nan 8.150 nan 0.000 0.455 344 I N -0.657 119.964 120.570 0.086 0.000 2.264 344 I HA -0.317 3.851 4.170 -0.003 0.000 0.248 344 I C 2.829 179.012 176.117 0.110 0.000 1.111 344 I CA 1.248 62.617 61.300 0.115 0.000 1.382 344 I CB -0.169 37.901 38.000 0.117 0.000 1.060 344 I HN 0.401 nan 8.210 nan 0.000 0.418 345 A N 0.358 123.214 122.820 0.059 0.000 1.887 345 A HA 0.053 4.372 4.320 -0.003 0.000 0.212 345 A C 2.171 179.807 177.584 0.085 0.000 1.198 345 A CA 0.772 52.807 52.037 -0.004 0.000 0.628 345 A CB -0.468 18.530 19.000 -0.004 0.000 0.847 345 A HN 0.289 nan 8.150 nan 0.000 0.449 346 I N -1.040 119.604 120.570 0.122 0.000 2.480 346 I HA 0.245 4.413 4.170 -0.003 0.000 0.251 346 I C 1.256 177.501 176.117 0.213 0.000 1.124 346 I CA 1.120 62.481 61.300 0.102 0.000 1.444 346 I CB -0.081 37.896 38.000 -0.038 0.000 1.098 346 I HN 0.513 nan 8.210 nan 0.000 0.428 347 G N -0.119 108.826 108.800 0.243 0.000 2.392 347 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.677 347 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.677 347 G C -1.199 173.752 174.900 0.084 0.000 1.334 347 G CA -0.810 44.334 45.100 0.073 0.000 0.961 347 G HN 0.257 nan 8.290 nan 0.000 0.616 348 H N 1.129 120.124 119.070 -0.125 0.000 2.429 348 H HA 0.518 5.072 4.556 -0.004 0.000 0.231 348 H C -2.405 172.865 175.328 -0.097 0.000 1.416 348 H CA -1.865 54.124 56.048 -0.099 0.000 1.443 348 H CB 1.300 30.991 29.762 -0.119 0.000 1.591 348 H HN 0.415 nan 8.280 nan 0.000 0.507 349 P HA 0.055 nan 4.420 nan 0.000 0.271 349 P C 1.292 178.451 177.300 -0.235 0.000 1.380 349 P CA 0.062 63.065 63.100 -0.163 0.000 0.992 349 P CB 0.308 31.968 31.700 -0.067 0.000 1.230 350 I N 2.667 123.010 120.570 -0.378 0.000 2.093 350 I HA -0.322 3.846 4.170 -0.003 0.000 0.239 350 I C 2.527 178.534 176.117 -0.183 0.000 1.026 350 I CA 2.390 63.427 61.300 -0.439 0.000 1.295 350 I CB -1.197 36.622 38.000 -0.303 0.000 1.007 350 I HN 0.333 nan 8.210 nan 0.000 0.401 351 G N -0.348 108.380 108.800 -0.121 0.000 2.443 351 G HA2 -0.073 3.886 3.960 -0.003 0.000 0.219 351 G HA3 -0.073 3.886 3.960 -0.003 0.000 0.219 351 G C 1.690 176.557 174.900 -0.056 0.000 1.131 351 G CA 0.725 45.783 45.100 -0.069 0.000 0.775 351 G HN 0.548 nan 8.290 nan 0.000 0.547 352 A N 0.488 123.271 122.820 -0.061 0.000 2.072 352 A HA 0.206 4.525 4.320 -0.003 0.000 0.216 352 A C 2.496 180.075 177.584 -0.007 0.000 1.156 352 A CA 1.624 53.637 52.037 -0.041 0.000 0.701 352 A CB -0.457 18.515 19.000 -0.046 0.000 0.816 352 A HN 0.406 nan 8.150 nan 0.000 0.458 353 S N 0.208 115.917 115.700 0.015 0.000 2.370 353 S HA -0.095 4.373 4.470 -0.003 0.000 0.226 353 S C 2.035 176.680 174.600 0.075 0.000 1.033 353 S CA 2.036 60.291 58.200 0.093 0.000 1.011 353 S CB -0.649 62.713 63.200 0.271 0.000 0.852 353 S HN 0.638 nan 8.310 nan 0.000 0.457 354 G N 0.311 109.147 108.800 0.060 0.000 2.422 354 G HA2 0.087 4.045 3.960 -0.003 0.000 0.218 354 G HA3 0.087 4.045 3.960 -0.003 0.000 0.218 354 G C 1.636 176.555 174.900 0.032 0.000 1.140 354 G CA 0.804 45.933 45.100 0.049 0.000 0.775 354 G HN 0.735 nan 8.290 nan 0.000 0.545 355 A N 0.281 123.110 122.820 0.015 0.000 1.970 355 A HA 0.135 4.453 4.320 -0.003 0.000 0.216 355 A C 2.353 179.956 177.584 0.031 0.000 1.170 355 A CA 1.401 53.446 52.037 0.012 0.000 0.645 355 A CB -0.322 18.672 19.000 -0.010 0.000 0.816 355 A HN 0.219 nan 8.150 nan 0.000 0.447 356 R N 0.937 121.454 120.500 0.029 0.000 2.073 356 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 356 R C 2.023 178.349 176.300 0.043 0.000 1.134 356 R CA 2.120 58.237 56.100 0.029 0.000 0.952 356 R CB -0.753 29.557 30.300 0.017 0.000 0.850 356 R HN 0.739 nan 8.270 nan 0.000 0.433 357 I N -1.144 119.454 120.570 0.047 0.000 2.546 357 I HA -0.128 4.041 4.170 -0.003 0.000 0.255 357 I C 2.156 178.311 176.117 0.063 0.000 1.163 357 I CA 0.815 62.147 61.300 0.053 0.000 1.457 357 I CB -0.369 37.658 38.000 0.045 0.000 1.092 357 I HN 0.012 nan 8.210 nan 0.000 0.434 358 L N 2.117 123.375 121.223 0.058 0.000 2.046 358 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 358 L C 2.288 179.208 176.870 0.083 0.000 1.077 358 L CA 1.839 56.713 54.840 0.056 0.000 0.747 358 L CB -1.259 40.823 42.059 0.039 0.000 0.896 358 L HN 0.307 nan 8.230 nan 0.000 0.432 359 N N -1.143 117.629 118.700 0.120 0.000 2.069 359 N HA -0.189 4.549 4.740 -0.003 0.000 0.191 359 N C 1.580 177.277 175.510 0.313 0.000 1.031 359 N CA 2.138 55.332 53.050 0.240 0.000 0.852 359 N CB -0.113 38.503 38.487 0.215 0.000 1.018 359 N HN 0.445 nan 8.380 nan 0.000 0.423 360 T N 1.993 116.671 114.554 0.207 0.000 2.746 360 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 360 T C 1.972 176.779 174.700 0.179 0.000 1.039 360 T CA 0.548 62.782 62.100 0.224 0.000 1.142 360 T CB -0.288 68.688 68.868 0.180 0.000 0.866 360 T HN 0.115 nan 8.240 nan 0.000 0.444 361 L N 1.203 122.493 121.223 0.112 0.000 1.970 361 L HA -0.002 4.336 4.340 -0.003 0.000 0.212 361 L C 2.200 179.095 176.870 0.042 0.000 1.071 361 L CA 1.674 56.550 54.840 0.061 0.000 0.751 361 L CB -0.831 41.251 42.059 0.039 0.000 0.889 361 L HN 0.231 nan 8.230 nan 0.000 0.432 362 L N -1.558 119.672 121.223 0.010 0.000 2.043 362 L HA -0.258 4.081 4.340 -0.003 0.000 0.212 362 L C 2.417 179.189 176.870 -0.163 0.000 1.075 362 L CA 1.594 56.364 54.840 -0.117 0.000 0.752 362 L CB -0.625 41.296 42.059 -0.230 0.000 0.891 362 L HN 0.235 nan 8.230 nan 0.000 0.432 363 F N -0.421 119.553 119.950 0.039 0.000 2.416 363 F HA -0.093 4.432 4.527 -0.003 0.000 0.296 363 F C 2.544 178.358 175.800 0.024 0.000 1.099 363 F CA 0.804 58.827 58.000 0.037 0.000 1.427 363 F CB -0.083 38.950 39.000 0.055 0.000 1.079 363 F HN 0.025 nan 8.300 nan 0.000 0.536 364 E N 0.368 120.667 120.200 0.163 0.000 2.112 364 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 364 E C 2.131 178.752 176.600 0.034 0.000 0.979 364 E CA 1.212 57.660 56.400 0.080 0.000 0.814 364 E CB -0.232 29.502 29.700 0.057 0.000 0.762 364 E HN 0.308 nan 8.360 nan 0.000 0.460 365 M N 0.234 119.844 119.600 0.016 0.000 2.065 365 M HA -0.203 4.275 4.480 -0.003 0.000 0.259 365 M C 2.387 178.680 176.300 -0.012 0.000 1.069 365 M CA 1.965 57.259 55.300 -0.009 0.000 1.110 365 M CB -0.316 32.273 32.600 -0.018 0.000 1.328 365 M HN 0.012 nan 8.290 nan 0.000 0.405 366 K N 0.510 120.898 120.400 -0.020 0.000 2.044 366 K HA -0.251 4.067 4.320 -0.003 0.000 0.210 366 K C 2.111 178.720 176.600 0.016 0.000 1.049 366 K CA 1.917 58.197 56.287 -0.011 0.000 0.927 366 K CB -0.225 32.260 32.500 -0.026 0.000 0.713 366 K HN 0.243 nan 8.250 nan 0.000 0.443 367 R N 0.977 121.500 120.500 0.038 0.000 2.092 367 R HA -0.139 4.199 4.340 -0.003 0.000 0.231 367 R C 2.066 178.370 176.300 0.008 0.000 1.119 367 R CA 1.868 57.988 56.100 0.033 0.000 0.970 367 R CB -0.165 30.162 30.300 0.044 0.000 0.864 367 R HN 0.306 nan 8.270 nan 0.000 0.440 368 R N -0.985 119.516 120.500 0.000 0.000 2.334 368 R HA 0.215 4.553 4.340 -0.003 0.000 0.216 368 R C 0.718 177.010 176.300 -0.015 0.000 0.905 368 R CA 0.567 56.660 56.100 -0.011 0.000 1.064 368 R CB 0.194 30.483 30.300 -0.018 0.000 1.046 368 R HN 0.242 nan 8.270 nan 0.000 0.508 369 G N 0.849 109.642 108.800 -0.012 0.000 2.246 369 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.273 369 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.273 369 G C 0.157 175.042 174.900 -0.025 0.000 1.055 369 G CA 0.148 45.238 45.100 -0.016 0.000 0.851 369 G HN 0.685 nan 8.290 nan 0.000 0.500 370 A N -0.471 122.332 122.820 -0.027 0.000 2.409 370 A HA 0.684 5.002 4.320 -0.003 0.000 0.267 370 A C 1.367 178.927 177.584 -0.040 0.000 1.127 370 A CA 0.434 52.447 52.037 -0.039 0.000 0.795 370 A CB 0.316 19.293 19.000 -0.039 0.000 1.061 370 A HN 0.540 nan 8.150 nan 0.000 0.502 371 R N 1.293 121.757 120.500 -0.060 0.000 2.100 371 R HA 0.039 4.377 4.340 -0.003 0.000 0.220 371 R C -0.106 176.152 176.300 -0.070 0.000 1.091 371 R CA 0.879 56.944 56.100 -0.059 0.000 0.986 371 R CB 0.036 30.289 30.300 -0.078 0.000 0.888 371 R HN 0.603 nan 8.270 nan 0.000 0.444 372 K N 0.841 121.156 120.400 -0.142 0.000 2.450 372 K HA 0.370 4.688 4.320 -0.003 0.000 0.257 372 K C -0.632 175.937 176.600 -0.052 0.000 0.953 372 K CA -0.394 55.762 56.287 -0.218 0.000 0.844 372 K CB 2.221 34.291 32.500 -0.717 0.000 1.103 372 K HN 0.085 nan 8.250 nan 0.000 0.429 373 G N 2.193 111.066 108.800 0.123 0.000 2.537 373 G HA2 0.741 4.699 3.960 -0.003 0.000 0.308 373 G HA3 0.741 4.699 3.960 -0.003 0.000 0.308 373 G C -1.694 173.330 174.900 0.207 0.000 1.237 373 G CA -0.653 44.511 45.100 0.107 0.000 0.968 373 G HN 0.490 nan 8.290 nan 0.000 0.481 374 L N 0.284 121.573 121.223 0.109 0.000 2.455 374 L HA 0.838 5.176 4.340 -0.003 0.000 0.264 374 L C -0.434 176.465 176.870 0.048 0.000 0.968 374 L CA -0.876 54.039 54.840 0.124 0.000 0.827 374 L CB 2.113 44.283 42.059 0.185 0.000 1.317 374 L HN 0.773 nan 8.230 nan 0.000 0.407 375 A N 2.637 125.505 122.820 0.079 0.000 2.331 375 A HA 0.810 5.128 4.320 -0.003 0.000 0.320 375 A C -0.679 176.968 177.584 0.104 0.000 1.138 375 A CA -0.405 51.672 52.037 0.067 0.000 0.790 375 A CB 1.808 20.847 19.000 0.063 0.000 1.206 375 A HN 0.640 nan 8.150 nan 0.000 0.470 376 T N 1.474 116.091 114.554 0.106 0.000 2.932 376 T HA 0.643 4.991 4.350 -0.003 0.000 0.318 376 T C -1.765 172.999 174.700 0.107 0.000 1.265 376 T CA -0.294 61.887 62.100 0.134 0.000 1.036 376 T CB 0.556 69.545 68.868 0.201 0.000 1.209 376 T HN 0.598 nan 8.240 nan 0.000 0.484 377 L N 3.102 124.386 121.223 0.101 0.000 2.434 377 L HA 0.674 5.012 4.340 -0.003 0.000 0.260 377 L C 0.360 177.278 176.870 0.080 0.000 0.983 377 L CA -0.912 53.975 54.840 0.078 0.000 0.820 377 L CB 1.680 43.787 42.059 0.080 0.000 1.361 377 L HN 0.947 nan 8.230 nan 0.000 0.410 378 C N 0.582 119.920 119.300 0.064 0.000 2.500 378 C HA 0.847 5.305 4.460 -0.003 0.000 0.367 378 C C 0.055 175.099 174.990 0.091 0.000 1.283 378 C CA -0.888 58.172 59.018 0.071 0.000 2.456 378 C CB -0.028 27.750 27.740 0.063 0.000 2.457 378 C HN 0.660 nan 8.230 nan 0.000 0.632 379 I N 1.491 122.119 120.570 0.097 0.000 2.571 379 I HA 0.449 4.617 4.170 -0.003 0.000 0.289 379 I C 0.862 177.045 176.117 0.110 0.000 1.115 379 I CA -0.261 61.103 61.300 0.106 0.000 1.045 379 I CB 1.484 39.544 38.000 0.100 0.000 1.238 379 I HN 1.076 nan 8.210 nan 0.000 0.424 380 G N 2.994 111.861 108.800 0.111 0.000 2.368 380 G HA2 0.338 4.296 3.960 -0.003 0.000 0.233 380 G HA3 0.338 4.296 3.960 -0.003 0.000 0.233 380 G C 1.026 176.006 174.900 0.134 0.000 1.267 380 G CA 0.748 45.915 45.100 0.111 0.000 0.873 380 G HN 1.282 nan 8.290 nan 0.000 0.539 381 G N 0.216 109.127 108.800 0.185 0.000 2.176 381 G HA2 0.248 4.207 3.960 -0.003 0.000 0.253 381 G HA3 0.248 4.207 3.960 -0.003 0.000 0.253 381 G C 1.193 176.220 174.900 0.212 0.000 0.979 381 G CA 0.872 46.147 45.100 0.291 0.000 0.641 381 G HN 2.824 nan 8.290 nan 0.000 0.530 382 G N -0.921 107.967 108.800 0.147 0.000 2.956 382 G HA2 0.205 4.163 3.960 -0.003 0.000 0.263 382 G HA3 0.205 4.163 3.960 -0.003 0.000 0.263 382 G C -0.229 174.721 174.900 0.082 0.000 1.090 382 G CA 0.737 45.898 45.100 0.101 0.000 1.185 382 G HN 1.339 nan 8.290 nan 0.000 0.566 383 M N -0.657 118.994 119.600 0.085 0.000 2.721 383 M HA 0.702 5.181 4.480 -0.003 0.000 0.271 383 M C 0.247 176.595 176.300 0.079 0.000 1.259 383 M CA -0.332 55.015 55.300 0.078 0.000 0.835 383 M CB 2.333 34.986 32.600 0.089 0.000 1.689 383 M HN 0.800 nan 8.290 nan 0.000 0.470 384 G N 0.169 109.016 108.800 0.079 0.000 2.574 384 G HA2 0.760 4.718 3.960 -0.003 0.000 0.299 384 G HA3 0.760 4.718 3.960 -0.003 0.000 0.299 384 G C -2.194 172.771 174.900 0.109 0.000 1.298 384 G CA -0.724 44.427 45.100 0.084 0.000 0.952 384 G HN 0.580 nan 8.290 nan 0.000 0.477 385 V N -0.064 119.926 119.914 0.125 0.000 2.808 385 V HA 0.877 4.995 4.120 -0.003 0.000 0.308 385 V C -0.709 175.484 176.094 0.165 0.000 1.099 385 V CA -0.136 62.267 62.300 0.171 0.000 0.920 385 V CB 1.626 33.560 31.823 0.185 0.000 1.014 385 V HN 1.649 nan 8.190 nan 0.000 0.425 386 A N 6.938 129.872 122.820 0.190 0.000 2.475 386 A HA 0.953 5.271 4.320 -0.003 0.000 0.301 386 A C -1.054 176.652 177.584 0.203 0.000 1.059 386 A CA -0.647 51.492 52.037 0.170 0.000 0.710 386 A CB 2.064 21.147 19.000 0.139 0.000 1.288 386 A HN 1.232 nan 8.150 nan 0.000 0.408 387 M N 1.874 121.575 119.600 0.168 0.000 2.326 387 M HA 0.500 4.979 4.480 -0.003 0.000 0.292 387 M C -1.798 174.569 176.300 0.111 0.000 1.081 387 M CA -0.268 55.130 55.300 0.163 0.000 0.919 387 M CB 1.453 34.138 32.600 0.142 0.000 1.634 387 M HN 0.698 nan 8.290 nan 0.000 0.451 388 C N 5.410 124.739 119.300 0.048 0.000 2.330 388 C HA 0.678 5.137 4.460 -0.003 0.000 0.344 388 C C -0.234 174.779 174.990 0.038 0.000 1.273 388 C CA -0.842 58.181 59.018 0.008 0.000 1.879 388 C CB 0.025 27.563 27.740 -0.337 0.000 2.376 388 C HN 0.608 nan 8.230 nan 0.000 0.534 389 I N 2.771 123.451 120.570 0.184 0.000 2.509 389 I HA 0.486 4.654 4.170 -0.003 0.000 0.293 389 I C -0.070 176.239 176.117 0.320 0.000 1.020 389 I CA -0.268 61.138 61.300 0.176 0.000 1.088 389 I CB 1.558 39.622 38.000 0.108 0.000 1.267 389 I HN 0.743 nan 8.210 nan 0.000 0.430 390 E N 3.144 123.501 120.200 0.261 0.000 2.238 390 E HA 0.444 4.792 4.350 -0.003 0.000 0.267 390 E C -0.446 176.224 176.600 0.116 0.000 0.887 390 E CA -0.528 56.022 56.400 0.250 0.000 0.769 390 E CB 1.720 31.621 29.700 0.335 0.000 1.187 390 E HN 0.663 nan 8.360 nan 0.000 0.416 391 S N 4.321 120.063 115.700 0.069 0.000 2.564 391 S HA 0.224 4.692 4.470 -0.003 0.000 0.278 391 S C 0.398 175.016 174.600 0.031 0.000 1.333 391 S CA -0.828 57.389 58.200 0.029 0.000 1.048 391 S CB 0.459 63.662 63.200 0.006 0.000 0.900 391 S HN 0.419 nan 8.310 nan 0.000 0.505 392 L N 0.000 121.234 121.223 0.018 0.000 2.949 392 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 392 L CA 0.000 54.851 54.840 0.018 0.000 0.813 392 L CB 0.000 42.066 42.059 0.011 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502