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 1jwy_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQLIPVINKL QDVFNTLGSD PLDLPQIVVV GSQSSGKSSV LENIVGRDFL DATA SEQUENCE PXXXXXXXXR PLILQLTHLP IADDGSQTQE WGEFLHKPND MFYDFSEIRE DATA SEQUENCE EIIRDTDXXX XXXXXISAQP INLKIYSPHV VNLTLVDLPG IXXXXXXXXX DATA SEQUENCE TDIEQQIRRM VMAYIKKQNA IIVAVTPANT DLANSDALQL AKEVDPEGKR DATA SEQUENCE TIGVITKLDL MDKGTDAMEV LTGRVIPLTL GFIGVINRSQ EDIIAKKSIR DATA SEQUENCE ESLKSEILYF KNHPIYKSIA NRSGTAYLSK TLNKLLMFHI RDTLPDLKVK DATA SEQUENCE VSKMLS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.267 176.300 -0.056 0.000 2.045 2 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 2 D CB 0.000 40.728 40.800 -0.121 0.000 0.688 3 Q N 0.443 120.212 119.800 -0.052 0.000 2.248 3 Q HA 0.303 4.644 4.340 0.000 0.000 0.324 3 Q C 0.683 176.658 176.000 -0.041 0.000 0.867 3 Q CA 0.071 55.852 55.803 -0.037 0.000 1.101 3 Q CB 0.968 29.694 28.738 -0.020 0.000 1.328 3 Q HN 0.291 nan 8.270 nan 0.000 0.408 4 L N -0.468 120.719 121.223 -0.059 0.000 2.131 4 L HA -0.033 4.307 4.340 0.000 0.000 0.206 4 L C 2.008 178.850 176.870 -0.047 0.000 1.087 4 L CA 1.045 55.850 54.840 -0.058 0.000 0.767 4 L CB -0.121 41.888 42.059 -0.083 0.000 0.917 4 L HN 0.389 nan 8.230 nan 0.000 0.441 5 I N 0.259 120.799 120.570 -0.050 0.000 2.226 5 I HA -0.196 3.974 4.170 0.000 0.000 0.245 5 I C -0.345 175.753 176.117 -0.032 0.000 1.100 5 I CA 1.432 62.707 61.300 -0.042 0.000 1.374 5 I CB -1.366 36.605 38.000 -0.049 0.000 1.057 5 I HN 0.197 nan 8.210 nan 0.000 0.413 6 P HA -0.098 nan 4.420 nan 0.000 0.218 6 P C 1.967 179.265 177.300 -0.004 0.000 1.149 6 P CA 1.053 64.145 63.100 -0.013 0.000 0.817 6 P CB 0.078 31.776 31.700 -0.003 0.000 0.785 7 V N -0.079 119.831 119.914 -0.006 0.000 2.307 7 V HA -0.204 3.916 4.120 0.000 0.000 0.245 7 V C 2.272 178.373 176.094 0.011 0.000 1.045 7 V CA 1.545 63.847 62.300 0.003 0.000 1.024 7 V CB -1.034 30.786 31.823 -0.005 0.000 0.651 7 V HN 0.044 nan 8.190 nan 0.000 0.449 8 I N 0.497 121.066 120.570 -0.000 0.000 2.394 8 I HA -0.193 3.977 4.170 0.000 0.000 0.251 8 I C 2.169 178.298 176.117 0.021 0.000 1.136 8 I CA 1.444 62.749 61.300 0.008 0.000 1.425 8 I CB -1.717 36.277 38.000 -0.011 0.000 1.079 8 I HN 0.474 nan 8.210 nan 0.000 0.425 9 N N 0.856 119.560 118.700 0.007 0.000 2.120 9 N HA -0.181 4.559 4.740 0.000 0.000 0.188 9 N C 1.765 177.286 175.510 0.018 0.000 1.024 9 N CA 0.977 54.029 53.050 0.003 0.000 0.852 9 N CB 0.051 38.526 38.487 -0.020 0.000 1.003 9 N HN 0.387 nan 8.380 nan 0.000 0.424 10 K N 1.021 121.435 120.400 0.023 0.000 2.032 10 K HA -0.107 4.213 4.320 0.000 0.000 0.209 10 K C 2.057 178.682 176.600 0.041 0.000 1.048 10 K CA 0.989 57.290 56.287 0.023 0.000 0.927 10 K CB -0.274 32.241 32.500 0.025 0.000 0.712 10 K HN 0.176 nan 8.250 nan 0.000 0.441 11 L N 1.055 122.336 121.223 0.097 0.000 2.127 11 L HA -0.224 4.116 4.340 0.000 0.000 0.211 11 L C 2.795 179.806 176.870 0.236 0.000 1.089 11 L CA 1.235 56.213 54.840 0.230 0.000 0.757 11 L CB -0.403 41.789 42.059 0.222 0.000 0.899 11 L HN 0.317 nan 8.230 nan 0.000 0.434 12 Q N -0.047 119.828 119.800 0.125 0.000 2.119 12 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 12 Q C 1.531 177.570 176.000 0.065 0.000 0.972 12 Q CA 1.449 57.315 55.803 0.105 0.000 0.847 12 Q CB 0.180 28.958 28.738 0.066 0.000 0.903 12 Q HN 0.476 nan 8.270 nan 0.000 0.433 13 D N -0.460 119.954 120.400 0.022 0.000 2.183 13 D HA -0.091 4.549 4.640 0.000 0.000 0.203 13 D C 1.815 178.067 176.300 -0.080 0.000 0.969 13 D CA 0.757 54.751 54.000 -0.011 0.000 0.842 13 D CB 0.234 41.027 40.800 -0.011 0.000 0.957 13 D HN 0.145 nan 8.370 nan 0.000 0.484 14 V N -0.155 119.651 119.914 -0.179 0.000 2.649 14 V HA -0.077 4.044 4.120 0.000 0.000 0.248 14 V C 1.606 177.313 176.094 -0.645 0.000 1.054 14 V CA 1.212 63.228 62.300 -0.473 0.000 1.073 14 V CB -0.250 31.134 31.823 -0.732 0.000 0.699 14 V HN 0.056 nan 8.190 nan 0.000 0.463 15 F N -0.467 119.488 119.950 0.010 0.000 2.539 15 F HA 0.229 4.756 4.527 0.000 0.000 0.277 15 F C 1.880 177.684 175.800 0.007 0.000 0.925 15 F CA 0.156 58.159 58.000 0.005 0.000 1.193 15 F CB -0.688 38.310 39.000 -0.004 0.000 1.128 15 F HN -0.029 nan 8.300 nan 0.000 0.740 16 N N 0.164 118.991 118.700 0.211 0.000 2.651 16 N HA -0.091 4.649 4.740 0.000 0.000 0.193 16 N C 1.303 176.869 175.510 0.094 0.000 1.149 16 N CA 1.006 54.129 53.050 0.123 0.000 0.933 16 N CB -0.616 37.937 38.487 0.110 0.000 0.974 16 N HN 0.217 nan 8.380 nan 0.000 0.448 17 T N 0.299 114.897 114.554 0.073 0.000 2.812 17 T HA -0.034 4.316 4.350 0.000 0.000 0.264 17 T C 1.808 176.542 174.700 0.056 0.000 1.042 17 T CA 0.293 62.427 62.100 0.057 0.000 1.140 17 T CB -0.206 68.680 68.868 0.030 0.000 0.870 17 T HN 0.130 nan 8.240 nan 0.000 0.445 18 L N 0.546 121.799 121.223 0.051 0.000 2.081 18 L HA 0.009 4.349 4.340 0.000 0.000 0.212 18 L C 1.757 178.655 176.870 0.048 0.000 1.080 18 L CA 2.289 57.156 54.840 0.044 0.000 0.754 18 L CB -0.571 41.515 42.059 0.045 0.000 0.893 18 L HN 0.495 nan 8.230 nan 0.000 0.433 19 G N -3.609 105.225 108.800 0.057 0.000 3.768 19 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 19 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 19 G C 0.353 175.275 174.900 0.036 0.000 1.058 19 G CA 0.143 45.280 45.100 0.062 0.000 0.890 19 G HN 0.348 nan 8.290 nan 0.000 0.393 20 S N 0.162 115.864 115.700 0.004 0.000 2.738 20 S HA 0.586 5.056 4.470 0.000 0.000 0.284 20 S C -0.988 173.576 174.600 -0.059 0.000 1.146 20 S CA -0.134 58.030 58.200 -0.060 0.000 0.997 20 S CB 1.776 64.948 63.200 -0.046 0.000 1.081 20 S HN 0.279 nan 8.310 nan 0.000 0.553 21 D N 0.533 120.867 120.400 -0.111 0.000 2.483 21 D HA 0.421 5.062 4.640 0.000 0.000 0.281 21 D C -1.974 174.282 176.300 -0.073 0.000 1.174 21 D CA -2.244 51.706 54.000 -0.083 0.000 0.938 21 D CB 0.720 41.437 40.800 -0.139 0.000 1.002 21 D HN -0.014 nan 8.370 nan 0.000 0.501 22 P HA -0.135 nan 4.420 nan 0.000 0.214 22 P C 1.332 178.553 177.300 -0.131 0.000 1.169 22 P CA 1.010 64.058 63.100 -0.087 0.000 0.908 22 P CB 0.277 31.925 31.700 -0.087 0.000 0.791 23 L N -1.949 119.172 121.223 -0.170 0.000 2.599 23 L HA 0.032 4.372 4.340 0.000 0.000 0.230 23 L C 0.229 177.034 176.870 -0.108 0.000 1.141 23 L CA 0.158 54.893 54.840 -0.174 0.000 0.877 23 L CB -1.069 40.849 42.059 -0.236 0.000 1.009 23 L HN 0.079 nan 8.230 nan 0.000 0.447 24 D N 1.284 121.634 120.400 -0.084 0.000 2.904 24 D HA -0.213 4.427 4.640 0.000 0.000 0.231 24 D C -0.170 176.099 176.300 -0.052 0.000 1.185 24 D CA 0.428 54.391 54.000 -0.062 0.000 0.783 24 D CB -0.831 39.935 40.800 -0.056 0.000 0.961 24 D HN 0.132 nan 8.370 nan 0.000 0.409 25 L N 1.008 122.209 121.223 -0.037 0.000 2.461 25 L HA 0.340 4.680 4.340 0.000 0.000 0.272 25 L C -1.524 175.331 176.870 -0.024 0.000 1.197 25 L CA -1.686 53.135 54.840 -0.031 0.000 0.836 25 L CB 0.275 42.335 42.059 0.002 0.000 1.105 25 L HN 0.129 nan 8.230 nan 0.000 0.477 26 P HA 0.072 nan 4.420 nan 0.000 0.269 26 P C -1.248 176.075 177.300 0.039 0.000 1.252 26 P CA -0.090 62.934 63.100 -0.127 0.000 0.780 26 P CB 0.518 32.008 31.700 -0.351 0.000 0.829 27 Q N 2.577 122.464 119.800 0.146 0.000 2.565 27 Q HA 0.618 4.959 4.340 0.000 0.000 0.294 27 Q C -1.286 174.789 176.000 0.125 0.000 1.005 27 Q CA -1.070 54.806 55.803 0.122 0.000 0.771 27 Q CB 1.490 30.285 28.738 0.096 0.000 1.486 27 Q HN 0.177 nan 8.270 nan 0.000 0.422 28 I N 1.541 122.154 120.570 0.072 0.000 2.339 28 I HA 0.396 4.566 4.170 0.000 0.000 0.290 28 I C -0.790 175.342 176.117 0.024 0.000 0.994 28 I CA -1.200 60.118 61.300 0.030 0.000 1.191 28 I CB 1.865 39.867 38.000 0.003 0.000 1.343 28 I HN 0.351 nan 8.210 nan 0.000 0.458 29 V N 7.277 127.202 119.914 0.018 0.000 2.384 29 V HA 0.308 4.429 4.120 0.000 0.000 0.287 29 V C 0.071 176.148 176.094 -0.029 0.000 1.020 29 V CA -0.717 61.585 62.300 0.004 0.000 0.850 29 V CB 1.815 33.666 31.823 0.047 0.000 0.987 29 V HN 0.391 nan 8.190 nan 0.000 0.436 30 V N 5.953 125.838 119.914 -0.048 0.000 2.383 30 V HA 0.539 4.659 4.120 0.000 0.000 0.275 30 V C 0.006 176.065 176.094 -0.057 0.000 1.036 30 V CA -0.359 61.912 62.300 -0.048 0.000 0.889 30 V CB 1.535 33.332 31.823 -0.043 0.000 0.985 30 V HN 0.606 nan 8.190 nan 0.000 0.459 31 V N 4.027 123.915 119.914 -0.044 0.000 2.962 31 V HA 1.064 5.184 4.120 0.000 0.000 0.313 31 V C 0.066 176.145 176.094 -0.026 0.000 1.099 31 V CA 0.356 62.633 62.300 -0.039 0.000 0.971 31 V CB 2.240 34.046 31.823 -0.028 0.000 1.028 31 V HN 1.108 nan 8.190 nan 0.000 0.430 32 G N 2.452 111.239 108.800 -0.022 0.000 2.579 32 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 32 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 32 G C -0.758 174.135 174.900 -0.010 0.000 1.484 32 G CA 0.029 45.122 45.100 -0.012 0.000 0.813 32 G HN 1.297 nan 8.290 nan 0.000 0.515 33 S N 0.431 116.129 115.700 -0.003 0.000 2.634 33 S HA 0.453 4.923 4.470 0.000 0.000 0.261 33 S C 0.118 174.714 174.600 -0.007 0.000 1.271 33 S CA -0.630 57.568 58.200 -0.002 0.000 0.985 33 S CB 0.903 64.106 63.200 0.004 0.000 0.968 33 S HN 0.630 nan 8.310 nan 0.000 0.568 34 Q N 0.891 120.687 119.800 -0.006 0.000 2.286 34 Q HA 0.138 4.478 4.340 0.000 0.000 0.290 34 Q C 0.149 176.144 176.000 -0.008 0.000 1.049 34 Q CA 0.599 56.397 55.803 -0.009 0.000 0.923 34 Q CB 0.463 29.196 28.738 -0.007 0.000 1.183 34 Q HN 0.886 nan 8.270 nan 0.000 0.383 35 S N 1.169 116.861 115.700 -0.012 0.000 3.436 35 S HA -0.157 4.313 4.470 0.000 0.000 0.393 35 S C 0.705 175.301 174.600 -0.007 0.000 0.914 35 S CA 0.836 59.029 58.200 -0.011 0.000 1.317 35 S CB -1.375 61.819 63.200 -0.009 0.000 0.920 35 S HN 0.825 nan 8.310 nan 0.000 0.564 36 S N -0.229 115.466 115.700 -0.008 0.000 2.670 36 S HA 0.550 5.020 4.470 0.000 0.000 0.241 36 S C 1.324 175.923 174.600 -0.002 0.000 1.077 36 S CA 0.621 58.820 58.200 -0.001 0.000 0.899 36 S CB 1.149 64.350 63.200 0.002 0.000 0.835 36 S HN 2.154 nan 8.310 nan 0.000 0.481 37 G N 1.485 110.279 108.800 -0.010 0.000 2.148 37 G HA2 -0.121 3.840 3.960 0.000 0.000 0.120 37 G HA3 -0.121 3.840 3.960 0.000 0.000 0.120 37 G C 0.578 175.470 174.900 -0.013 0.000 1.034 37 G CA 0.153 45.246 45.100 -0.011 0.000 0.710 37 G HN 0.333 nan 8.290 nan 0.000 0.495 38 K N 0.642 121.029 120.400 -0.021 0.000 1.984 38 K HA -0.024 4.297 4.320 0.000 0.000 0.209 38 K C 2.607 179.185 176.600 -0.036 0.000 1.046 38 K CA 1.641 57.912 56.287 -0.026 0.000 0.934 38 K CB -0.343 32.136 32.500 -0.034 0.000 0.717 38 K HN 0.263 nan 8.250 nan 0.000 0.438 39 S N 1.222 116.887 115.700 -0.057 0.000 2.374 39 S HA -0.167 4.303 4.470 0.000 0.000 0.227 39 S C 2.186 176.742 174.600 -0.073 0.000 1.037 39 S CA 1.656 59.800 58.200 -0.094 0.000 1.024 39 S CB -0.268 62.866 63.200 -0.110 0.000 0.861 39 S HN 0.238 nan 8.310 nan 0.000 0.456 40 S N 0.749 116.424 115.700 -0.042 0.000 2.343 40 S HA -0.090 4.381 4.470 0.000 0.000 0.219 40 S C 2.038 176.642 174.600 0.006 0.000 1.033 40 S CA 1.188 59.377 58.200 -0.019 0.000 1.014 40 S CB -0.725 62.466 63.200 -0.014 0.000 0.915 40 S HN 0.366 nan 8.310 nan 0.000 0.435 41 V N 2.597 122.516 119.914 0.009 0.000 2.332 41 V HA -0.170 3.950 4.120 0.000 0.000 0.248 41 V C 1.966 178.085 176.094 0.041 0.000 1.055 41 V CA 1.681 63.997 62.300 0.025 0.000 1.038 41 V CB -0.609 31.225 31.823 0.019 0.000 0.651 41 V HN 0.474 nan 8.190 nan 0.000 0.450 42 L N -0.303 120.942 121.223 0.036 0.000 2.042 42 L HA -0.221 4.119 4.340 0.000 0.000 0.210 42 L C 2.643 179.616 176.870 0.173 0.000 1.076 42 L CA 2.340 57.230 54.840 0.083 0.000 0.749 42 L CB -0.790 41.305 42.059 0.059 0.000 0.893 42 L HN 0.420 nan 8.230 nan 0.000 0.432 43 E N 0.072 120.352 120.200 0.133 0.000 2.106 43 E HA -0.183 4.167 4.350 0.000 0.000 0.192 43 E C 1.881 178.578 176.600 0.160 0.000 0.984 43 E CA 1.107 57.636 56.400 0.215 0.000 0.806 43 E CB -0.178 29.571 29.700 0.082 0.000 0.750 43 E HN 0.596 nan 8.360 nan 0.000 0.458 44 N N 0.625 119.382 118.700 0.095 0.000 2.142 44 N HA -0.120 4.620 4.740 0.000 0.000 0.186 44 N C 1.977 177.531 175.510 0.074 0.000 1.023 44 N CA 0.726 53.819 53.050 0.072 0.000 0.852 44 N CB -0.051 38.470 38.487 0.056 0.000 0.998 44 N HN 0.084 nan 8.380 nan 0.000 0.424 45 I N 0.724 121.340 120.570 0.077 0.000 2.226 45 I HA -0.215 3.955 4.170 0.000 0.000 0.245 45 I C 2.030 178.185 176.117 0.063 0.000 1.100 45 I CA 0.890 62.225 61.300 0.058 0.000 1.374 45 I CB -0.171 37.855 38.000 0.043 0.000 1.057 45 I HN -0.017 nan 8.210 nan 0.000 0.413 46 V N 0.637 120.612 119.914 0.101 0.000 2.515 46 V HA -0.077 4.043 4.120 0.000 0.000 0.250 46 V C 1.754 177.890 176.094 0.071 0.000 1.058 46 V CA 1.526 63.869 62.300 0.073 0.000 1.064 46 V CB -1.100 30.784 31.823 0.102 0.000 0.675 46 V HN 0.750 nan 8.190 nan 0.000 0.461 47 G N 0.628 109.477 108.800 0.082 0.000 2.137 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.237 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.237 47 G C 0.204 175.103 174.900 -0.003 0.000 1.002 47 G CA 0.413 45.533 45.100 0.033 0.000 0.702 47 G HN 0.694 nan 8.290 nan 0.000 0.515 48 R N 0.365 120.901 120.500 0.059 0.000 2.808 48 R HA 0.274 4.614 4.340 0.000 0.000 0.254 48 R C -0.705 175.747 176.300 0.255 0.000 1.145 48 R CA -0.216 55.903 56.100 0.030 0.000 1.066 48 R CB 0.707 30.866 30.300 -0.236 0.000 1.268 48 R HN 0.259 nan 8.270 nan 0.000 0.447 49 D N 4.329 124.854 120.400 0.207 0.000 2.472 49 D HA -0.018 4.622 4.640 0.000 0.000 0.237 49 D C 0.332 176.899 176.300 0.444 0.000 1.141 49 D CA 0.352 54.499 54.000 0.245 0.000 0.875 49 D CB 0.456 41.325 40.800 0.115 0.000 1.192 49 D HN 0.580 nan 8.370 nan 0.000 0.450 50 F N -1.776 118.262 119.950 0.147 0.000 3.266 50 F HA 0.279 4.806 4.527 0.000 0.000 0.360 50 F C -1.297 174.557 175.800 0.091 0.000 1.242 50 F CA -0.884 57.216 58.000 0.166 0.000 0.887 50 F CB -0.255 38.880 39.000 0.225 0.000 1.656 50 F HN 0.141 nan 8.300 nan 0.000 0.491 51 L N 2.289 123.204 121.223 -0.514 0.000 2.334 51 L HA 0.682 5.022 4.340 0.000 0.000 0.272 51 L C -2.043 174.723 176.870 -0.175 0.000 1.020 51 L CA -2.043 52.531 54.840 -0.444 0.000 0.812 51 L CB 1.536 43.245 42.059 -0.583 0.000 1.264 51 L HN -0.225 nan 8.230 nan 0.000 0.439 62 P HA 0.020 nan 4.420 nan 0.000 0.265 62 P C -0.825 176.447 177.300 -0.047 0.000 1.187 62 P CA -0.224 62.813 63.100 -0.105 0.000 0.766 62 P CB 0.499 32.129 31.700 -0.117 0.000 0.820 63 L N 4.550 125.735 121.223 -0.063 0.000 2.316 63 L HA 0.445 4.785 4.340 0.000 0.000 0.280 63 L C -0.594 176.265 176.870 -0.018 0.000 1.006 63 L CA -0.710 54.121 54.840 -0.015 0.000 0.836 63 L CB 0.615 42.671 42.059 -0.005 0.000 1.221 63 L HN 0.318 nan 8.230 nan 0.000 0.418 64 I N 5.808 126.379 120.570 0.002 0.000 2.287 64 I HA 0.139 4.309 4.170 0.000 0.000 0.290 64 I C -0.489 175.602 176.117 -0.042 0.000 1.069 64 I CA -0.405 60.892 61.300 -0.006 0.000 1.237 64 I CB 1.356 39.367 38.000 0.019 0.000 1.418 64 I HN 0.385 nan 8.210 nan 0.000 0.481 65 L N 7.728 128.920 121.223 -0.051 0.000 2.262 65 L HA 0.308 4.648 4.340 0.000 0.000 0.288 65 L C -0.262 176.531 176.870 -0.129 0.000 1.035 65 L CA 0.141 54.925 54.840 -0.095 0.000 0.820 65 L CB 0.778 42.813 42.059 -0.040 0.000 1.204 65 L HN 0.491 nan 8.230 nan 0.000 0.424 66 Q N 6.423 126.105 119.800 -0.197 0.000 2.466 66 Q HA 0.418 4.759 4.340 0.000 0.000 0.242 66 Q C -1.120 174.683 176.000 -0.328 0.000 1.046 66 Q CA -0.384 55.288 55.803 -0.217 0.000 0.841 66 Q CB 1.321 29.938 28.738 -0.201 0.000 1.193 66 Q HN 0.588 nan 8.270 nan 0.000 0.508 67 L N 1.818 122.882 121.223 -0.265 0.000 2.326 67 L HA 0.463 4.803 4.340 0.000 0.000 0.278 67 L C 0.146 176.845 176.870 -0.285 0.000 1.092 67 L CA -0.232 54.429 54.840 -0.298 0.000 0.810 67 L CB 1.076 43.024 42.059 -0.184 0.000 1.153 67 L HN 0.397 nan 8.230 nan 0.000 0.439 68 T N 0.645 114.977 114.554 -0.371 0.000 2.847 68 T HA 0.197 4.547 4.350 0.000 0.000 0.291 68 T C -0.620 174.003 174.700 -0.129 0.000 0.998 68 T CA -0.556 61.401 62.100 -0.238 0.000 0.967 68 T CB 0.666 69.358 68.868 -0.294 0.000 0.954 68 T HN 0.483 nan 8.240 nan 0.000 0.441 69 H N 3.629 122.632 119.070 -0.111 0.000 2.848 69 H HA 0.389 4.945 4.556 0.000 0.000 0.317 69 H C -0.600 174.700 175.328 -0.047 0.000 1.046 69 H CA -0.201 55.800 56.048 -0.079 0.000 1.470 69 H CB 0.251 29.980 29.762 -0.055 0.000 1.483 69 H HN 0.429 nan 8.280 nan 0.000 0.548 70 L N 8.734 129.567 121.223 -0.651 0.000 2.265 70 L HA 0.345 4.685 4.340 0.000 0.000 0.289 70 L C -2.114 174.375 176.870 -0.635 0.000 1.033 70 L CA -2.112 52.458 54.840 -0.450 0.000 0.814 70 L CB 1.417 43.334 42.059 -0.237 0.000 1.203 70 L HN 0.634 nan 8.230 nan 0.000 0.423 71 P HA 0.077 nan 4.420 nan 0.000 0.272 71 P C -0.017 177.243 177.300 -0.067 0.000 1.223 71 P CA -0.418 62.613 63.100 -0.115 0.000 0.784 71 P CB 0.785 32.494 31.700 0.015 0.000 0.923 72 I N 1.458 122.025 120.570 -0.005 0.000 2.826 72 I HA 0.038 4.208 4.170 0.000 0.000 0.295 72 I C 0.483 176.605 176.117 0.008 0.000 1.213 72 I CA -0.189 61.114 61.300 0.005 0.000 1.436 72 I CB 0.278 38.296 38.000 0.031 0.000 1.348 72 I HN 0.399 nan 8.210 nan 0.000 0.570 73 A N 6.370 129.195 122.820 0.008 0.000 2.536 73 A HA -0.040 4.280 4.320 0.000 0.000 0.234 73 A C 1.077 178.670 177.584 0.015 0.000 1.076 73 A CA 0.184 52.229 52.037 0.013 0.000 0.769 73 A CB 0.050 19.060 19.000 0.017 0.000 1.020 73 A HN 0.873 nan 8.150 nan 0.000 0.508 74 D N 0.224 120.632 120.400 0.014 0.000 2.309 74 D HA -0.106 4.534 4.640 0.000 0.000 0.212 74 D C 0.193 176.500 176.300 0.012 0.000 0.968 74 D CA 1.321 55.328 54.000 0.013 0.000 0.882 74 D CB -0.029 40.777 40.800 0.011 0.000 0.918 74 D HN 0.567 nan 8.370 nan 0.000 0.503 75 D N -0.481 119.926 120.400 0.012 0.000 2.340 75 D HA 0.111 4.751 4.640 0.000 0.000 0.220 75 D C 1.768 178.077 176.300 0.014 0.000 1.039 75 D CA 0.516 54.522 54.000 0.011 0.000 0.866 75 D CB 0.374 41.179 40.800 0.009 0.000 0.913 75 D HN 0.246 nan 8.370 nan 0.000 0.523 76 G N 0.790 109.600 108.800 0.017 0.000 2.245 76 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 76 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 76 G C 0.679 175.592 174.900 0.022 0.000 0.985 76 G CA 0.691 45.803 45.100 0.020 0.000 0.625 76 G HN 0.506 nan 8.290 nan 0.000 0.536 77 S N -0.538 115.174 115.700 0.020 0.000 2.600 77 S HA 0.543 5.013 4.470 0.000 0.000 0.265 77 S C 0.121 174.735 174.600 0.024 0.000 1.325 77 S CA 0.287 58.500 58.200 0.023 0.000 1.002 77 S CB 1.710 64.922 63.200 0.020 0.000 0.921 77 S HN 0.733 nan 8.310 nan 0.000 0.554 78 Q N 0.805 120.622 119.800 0.029 0.000 2.372 78 Q HA 0.269 4.609 4.340 0.000 0.000 0.259 78 Q C -0.864 175.155 176.000 0.032 0.000 0.993 78 Q CA -0.451 55.365 55.803 0.022 0.000 0.854 78 Q CB 0.722 29.481 28.738 0.035 0.000 1.231 78 Q HN 0.751 nan 8.270 nan 0.000 0.462 79 T N 3.353 117.925 114.554 0.030 0.000 2.937 79 T HA -0.052 4.299 4.350 0.000 0.000 0.316 79 T C -0.067 174.710 174.700 0.129 0.000 1.079 79 T CA 0.182 62.336 62.100 0.091 0.000 1.131 79 T CB 0.749 69.689 68.868 0.119 0.000 1.000 79 T HN 0.599 nan 8.240 nan 0.000 0.549 80 Q N 2.097 122.036 119.800 0.232 0.000 2.314 80 Q HA 0.106 4.447 4.340 0.000 0.000 0.258 80 Q C 0.273 176.548 176.000 0.458 0.000 0.954 80 Q CA -0.557 55.436 55.803 0.317 0.000 0.890 80 Q CB 0.533 29.491 28.738 0.366 0.000 1.210 80 Q HN 0.688 nan 8.270 nan 0.000 0.410 81 E N 3.635 124.034 120.200 0.332 0.000 2.338 81 E HA 0.304 4.654 4.350 0.000 0.000 0.272 81 E C -0.975 175.931 176.600 0.511 0.000 1.029 81 E CA -0.482 56.095 56.400 0.295 0.000 0.872 81 E CB 0.474 30.271 29.700 0.162 0.000 1.015 81 E HN 0.549 nan 8.360 nan 0.000 0.417 82 W N 1.183 122.544 121.300 0.101 0.000 3.042 82 W HA 0.722 5.382 4.660 0.000 0.000 0.342 82 W C -1.208 175.214 176.519 -0.162 0.000 1.240 82 W CA -0.939 56.321 57.345 -0.142 0.000 1.166 82 W CB 0.714 29.677 29.460 -0.828 0.000 1.469 82 W HN 0.641 nan 8.180 nan 0.000 0.579 83 G N 0.355 109.079 108.800 -0.125 0.000 2.600 83 G HA2 0.724 4.684 3.960 0.000 0.000 0.303 83 G HA3 0.724 4.684 3.960 0.000 0.000 0.303 83 G C -1.711 173.217 174.900 0.046 0.000 1.253 83 G CA -0.920 43.982 45.100 -0.330 0.000 0.974 83 G HN 0.607 nan 8.290 nan 0.000 0.483 84 E N -0.862 119.237 120.200 -0.169 0.000 2.372 84 E HA 0.415 4.765 4.350 0.000 0.000 0.279 84 E C -1.672 174.756 176.600 -0.287 0.000 0.946 84 E CA -0.516 55.902 56.400 0.030 0.000 0.769 84 E CB 2.567 32.415 29.700 0.245 0.000 1.230 84 E HN 0.305 nan 8.360 nan 0.000 0.442 85 F N 1.140 121.021 119.950 -0.115 0.000 2.507 85 F HA 0.285 4.813 4.527 0.000 0.000 0.327 85 F C 0.931 176.651 175.800 -0.133 0.000 1.068 85 F CA -0.766 57.115 58.000 -0.199 0.000 0.965 85 F CB 1.077 39.797 39.000 -0.466 0.000 1.192 85 F HN 0.402 nan 8.300 nan 0.000 0.476 86 L N 1.944 123.248 121.223 0.136 0.000 2.179 86 L HA -0.119 4.222 4.340 0.000 0.000 0.208 86 L C 2.493 179.430 176.870 0.112 0.000 1.096 86 L CA 1.676 56.580 54.840 0.106 0.000 0.779 86 L CB -0.892 41.232 42.059 0.108 0.000 0.922 86 L HN 0.713 nan 8.230 nan 0.000 0.443 87 H N -1.574 117.575 119.070 0.132 0.000 2.551 87 H HA 0.107 4.663 4.556 0.000 0.000 0.266 87 H C 0.186 175.565 175.328 0.085 0.000 0.977 87 H CA 0.208 56.304 56.048 0.080 0.000 1.163 87 H CB -0.069 29.720 29.762 0.045 0.000 1.381 87 H HN 0.285 nan 8.280 nan 0.000 0.581 88 K N 1.455 121.716 120.400 -0.232 0.000 2.800 88 K HA 0.224 4.544 4.320 0.000 0.000 0.185 88 K C -2.188 174.435 176.600 0.039 0.000 1.082 88 K CA -1.832 54.404 56.287 -0.085 0.000 0.978 88 K CB 1.648 34.091 32.500 -0.095 0.000 1.364 88 K HN 0.031 nan 8.250 nan 0.000 0.592 89 P HA -0.269 nan 4.420 nan 0.000 0.222 89 P C 0.276 177.607 177.300 0.053 0.000 1.159 89 P CA 1.560 64.690 63.100 0.049 0.000 0.920 89 P CB 0.180 31.902 31.700 0.035 0.000 0.793 90 N N -1.728 116.996 118.700 0.040 0.000 2.203 90 N HA 0.047 4.787 4.740 0.000 0.000 0.207 90 N C -0.415 175.109 175.510 0.023 0.000 1.130 90 N CA 0.287 53.352 53.050 0.024 0.000 0.861 90 N CB 0.082 38.571 38.487 0.004 0.000 1.005 90 N HN 0.227 nan 8.380 nan 0.000 0.507 91 D N 1.207 121.648 120.400 0.068 0.000 2.210 91 D HA 0.293 4.933 4.640 0.000 0.000 0.249 91 D C 0.252 176.634 176.300 0.136 0.000 1.078 91 D CA 0.164 54.192 54.000 0.046 0.000 0.875 91 D CB 1.619 42.459 40.800 0.066 0.000 1.175 91 D HN -0.075 nan 8.370 nan 0.000 0.440 92 M N 1.906 121.503 119.600 -0.006 0.000 2.181 92 M HA 0.310 4.790 4.480 0.000 0.000 0.323 92 M C -0.974 175.339 176.300 0.022 0.000 1.004 92 M CA -0.765 54.569 55.300 0.058 0.000 0.941 92 M CB 1.396 33.897 32.600 -0.166 0.000 1.579 92 M HN 0.135 nan 8.290 nan 0.000 0.427 93 F N 2.964 122.962 119.950 0.079 0.000 2.351 93 F HA 0.269 4.796 4.527 0.000 0.000 0.362 93 F C 0.346 176.204 175.800 0.097 0.000 1.131 93 F CA -0.364 57.695 58.000 0.099 0.000 1.187 93 F CB -0.112 38.939 39.000 0.084 0.000 1.434 93 F HN 0.522 nan 8.300 nan 0.000 0.553 94 Y N -0.359 120.117 120.300 0.293 0.000 2.516 94 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 94 Y C 1.346 177.495 175.900 0.415 0.000 1.131 94 Y CA 0.594 58.907 58.100 0.355 0.000 1.281 94 Y CB 0.185 38.768 38.460 0.206 0.000 1.013 94 Y HN 0.346 nan 8.280 nan 0.000 0.554 95 D N -0.092 120.598 120.400 0.483 0.000 2.467 95 D HA -0.008 4.632 4.640 0.000 0.000 0.220 95 D C 0.175 176.769 176.300 0.490 0.000 1.103 95 D CA -0.247 54.014 54.000 0.434 0.000 0.886 95 D CB 0.260 41.234 40.800 0.289 0.000 1.025 95 D HN 0.065 nan 8.370 nan 0.000 0.514 96 F N 1.886 121.977 119.950 0.235 0.000 2.449 96 F HA -0.148 4.379 4.527 0.000 0.000 0.299 96 F C 2.488 178.431 175.800 0.237 0.000 1.092 96 F CA 0.389 58.522 58.000 0.222 0.000 1.446 96 F CB -0.333 38.771 39.000 0.173 0.000 1.084 96 F HN 0.320 nan 8.300 nan 0.000 0.567 97 S N 0.036 115.964 115.700 0.379 0.000 2.345 97 S HA -0.218 4.252 4.470 0.000 0.000 0.220 97 S C 1.847 176.599 174.600 0.253 0.000 1.031 97 S CA 1.509 59.871 58.200 0.270 0.000 0.996 97 S CB -0.542 62.784 63.200 0.210 0.000 0.882 97 S HN 0.648 nan 8.310 nan 0.000 0.445 98 E N 0.906 121.280 120.200 0.290 0.000 2.516 98 E HA 0.049 4.399 4.350 0.000 0.000 0.199 98 E C 1.559 178.372 176.600 0.354 0.000 1.069 98 E CA 0.433 57.018 56.400 0.308 0.000 0.876 98 E CB -0.378 29.518 29.700 0.326 0.000 0.843 98 E HN 0.485 nan 8.360 nan 0.000 0.530 99 I N 1.099 121.857 120.570 0.314 0.000 2.400 99 I HA -0.131 4.039 4.170 0.000 0.000 0.248 99 I C 2.822 179.079 176.117 0.233 0.000 1.109 99 I CA 0.602 62.027 61.300 0.208 0.000 1.425 99 I CB -0.175 37.860 38.000 0.059 0.000 1.094 99 I HN 0.082 nan 8.210 nan 0.000 0.425 100 R N 1.395 122.033 120.500 0.229 0.000 2.152 100 R HA -0.186 4.154 4.340 0.000 0.000 0.232 100 R C 1.838 178.204 176.300 0.111 0.000 1.117 100 R CA 1.599 57.795 56.100 0.160 0.000 0.981 100 R CB 0.009 30.392 30.300 0.138 0.000 0.870 100 R HN 0.414 nan 8.270 nan 0.000 0.451 101 E N -0.145 120.129 120.200 0.123 0.000 2.060 101 E HA -0.165 4.185 4.350 0.000 0.000 0.189 101 E C 1.746 178.379 176.600 0.054 0.000 0.974 101 E CA 0.887 57.339 56.400 0.087 0.000 0.808 101 E CB -0.003 29.760 29.700 0.105 0.000 0.768 101 E HN 0.222 nan 8.360 nan 0.000 0.453 102 E N 1.348 121.577 120.200 0.050 0.000 2.209 102 E HA -0.173 4.177 4.350 0.000 0.000 0.196 102 E C 1.667 178.181 176.600 -0.142 0.000 0.993 102 E CA 1.003 57.347 56.400 -0.093 0.000 0.819 102 E CB -0.171 29.331 29.700 -0.328 0.000 0.745 102 E HN 0.286 nan 8.360 nan 0.000 0.477 103 I N -0.105 120.459 120.570 -0.010 0.000 2.286 103 I HA -0.191 3.979 4.170 0.000 0.000 0.245 103 I C 2.030 178.145 176.117 -0.004 0.000 1.104 103 I CA 0.870 62.193 61.300 0.038 0.000 1.397 103 I CB -0.191 37.879 38.000 0.116 0.000 1.072 103 I HN 0.118 nan 8.210 nan 0.000 0.417 104 I N 0.029 120.601 120.570 0.004 0.000 2.756 104 I HA -0.182 3.989 4.170 0.000 0.000 0.262 104 I C 2.548 178.654 176.117 -0.018 0.000 1.225 104 I CA 0.554 61.852 61.300 -0.004 0.000 1.472 104 I CB -0.409 37.596 38.000 0.008 0.000 1.094 104 I HN 0.199 nan 8.210 nan 0.000 0.454 105 R N 0.878 121.361 120.500 -0.029 0.000 2.054 105 R HA -0.117 4.223 4.340 0.000 0.000 0.223 105 R C 1.790 178.048 176.300 -0.070 0.000 1.176 105 R CA 1.550 57.627 56.100 -0.038 0.000 0.934 105 R CB -0.949 29.330 30.300 -0.035 0.000 0.828 105 R HN 0.175 nan 8.270 nan 0.000 0.441 106 D N 0.438 120.764 120.400 -0.123 0.000 2.315 106 D HA -0.121 4.519 4.640 0.000 0.000 0.211 106 D C 0.757 176.974 176.300 -0.139 0.000 0.977 106 D CA 0.941 54.822 54.000 -0.198 0.000 0.894 106 D CB -0.046 40.506 40.800 -0.414 0.000 0.910 106 D HN 0.089 nan 8.370 nan 0.000 0.490 107 T N -0.049 114.454 114.554 -0.085 0.000 3.667 107 T HA 0.059 4.409 4.350 0.000 0.000 0.240 107 T C -0.700 173.973 174.700 -0.045 0.000 0.919 107 T CA -0.143 61.923 62.100 -0.056 0.000 0.928 107 T CB -0.389 68.459 68.868 -0.034 0.000 1.151 107 T HN 0.073 nan 8.240 nan 0.000 0.644 118 S N 1.785 117.488 115.700 0.005 0.000 2.681 118 S HA 0.758 5.228 4.470 0.000 0.000 0.299 118 S C 0.706 175.323 174.600 0.028 0.000 1.113 118 S CA 0.095 58.302 58.200 0.012 0.000 1.013 118 S CB 2.044 65.246 63.200 0.004 0.000 1.076 118 S HN 0.797 nan 8.310 nan 0.000 0.534 119 A N 0.444 123.289 122.820 0.042 0.000 2.348 119 A HA 0.235 4.556 4.320 0.000 0.000 0.224 119 A C 0.686 178.320 177.584 0.084 0.000 1.227 119 A CA 0.042 52.124 52.037 0.076 0.000 0.885 119 A CB -0.129 18.916 19.000 0.075 0.000 0.933 119 A HN 0.720 nan 8.150 nan 0.000 0.506 120 Q N 1.418 121.250 119.800 0.053 0.000 2.296 120 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 120 Q C -2.636 173.396 176.000 0.053 0.000 1.026 120 Q CA -2.120 53.713 55.803 0.050 0.000 0.912 120 Q CB 0.768 29.521 28.738 0.024 0.000 1.198 120 Q HN 0.170 nan 8.270 nan 0.000 0.407 121 P HA 0.068 nan 4.420 nan 0.000 0.271 121 P C -0.864 176.478 177.300 0.071 0.000 1.218 121 P CA -0.031 63.115 63.100 0.077 0.000 0.780 121 P CB 0.588 32.356 31.700 0.113 0.000 0.901 122 I N 2.266 122.880 120.570 0.074 0.000 2.307 122 I HA 0.295 4.465 4.170 0.000 0.000 0.289 122 I C -0.389 175.809 176.117 0.135 0.000 1.021 122 I CA -0.756 60.620 61.300 0.127 0.000 1.224 122 I CB 0.222 38.306 38.000 0.139 0.000 1.376 122 I HN 0.203 nan 8.210 nan 0.000 0.470 123 N N 6.748 125.543 118.700 0.158 0.000 2.439 123 N HA 0.295 5.035 4.740 0.000 0.000 0.243 123 N C -1.148 174.355 175.510 -0.011 0.000 1.088 123 N CA -0.528 52.564 53.050 0.071 0.000 0.940 123 N CB 0.654 39.183 38.487 0.070 0.000 1.180 123 N HN 0.524 nan 8.380 nan 0.000 0.505 124 L N 3.592 124.722 121.223 -0.156 0.000 2.305 124 L HA 0.492 4.832 4.340 0.000 0.000 0.284 124 L C -0.939 175.682 176.870 -0.415 0.000 1.013 124 L CA -0.447 54.117 54.840 -0.460 0.000 0.819 124 L CB 0.844 42.590 42.059 -0.522 0.000 1.227 124 L HN 0.344 nan 8.230 nan 0.000 0.417 125 K N 6.360 126.484 120.400 -0.460 0.000 2.164 125 K HA 0.669 4.989 4.320 0.000 0.000 0.258 125 K C -1.152 175.066 176.600 -0.637 0.000 0.951 125 K CA -0.486 55.508 56.287 -0.489 0.000 0.844 125 K CB 2.084 34.365 32.500 -0.364 0.000 1.099 125 K HN 0.544 nan 8.250 nan 0.000 0.435 126 I N 3.233 123.345 120.570 -0.762 0.000 2.478 126 I HA 0.241 4.411 4.170 0.000 0.000 0.287 126 I C -1.316 174.298 176.117 -0.839 0.000 1.042 126 I CA -0.929 59.941 61.300 -0.717 0.000 1.067 126 I CB 1.148 38.820 38.000 -0.547 0.000 1.233 126 I HN 0.499 nan 8.210 nan 0.000 0.431 127 Y N 4.451 124.282 120.300 -0.782 0.000 2.342 127 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 127 Y C 0.427 175.971 175.900 -0.593 0.000 0.965 127 Y CA -0.534 57.076 58.100 -0.817 0.000 1.159 127 Y CB 1.807 39.380 38.460 -1.478 0.000 1.157 127 Y HN 0.468 nan 8.280 nan 0.000 0.486 128 S N 4.165 119.710 115.700 -0.259 0.000 2.533 128 S HA 0.407 4.877 4.470 0.000 0.000 0.271 128 S C -2.548 171.903 174.600 -0.249 0.000 1.143 128 S CA -1.527 56.559 58.200 -0.191 0.000 0.891 128 S CB 1.883 65.037 63.200 -0.078 0.000 1.105 128 S HN 0.364 nan 8.310 nan 0.000 0.468 129 P HA 0.128 nan 4.420 nan 0.000 0.249 129 P C 0.303 177.471 177.300 -0.220 0.000 1.229 129 P CA 0.438 63.290 63.100 -0.414 0.000 0.788 129 P CB -0.124 31.333 31.700 -0.405 0.000 1.072 130 H N -0.583 118.511 119.070 0.039 0.000 2.622 130 H HA 0.164 4.720 4.556 0.000 0.000 0.269 130 H C 1.132 176.499 175.328 0.066 0.000 0.977 130 H CA 0.094 56.176 56.048 0.055 0.000 1.179 130 H CB 0.305 30.073 29.762 0.011 0.000 1.458 130 H HN 0.090 nan 8.280 nan 0.000 0.531 131 V N -0.672 119.333 119.914 0.151 0.000 2.994 131 V HA 0.627 4.748 4.120 0.000 0.000 0.318 131 V C 0.713 176.876 176.094 0.115 0.000 1.085 131 V CA -1.075 61.281 62.300 0.094 0.000 0.998 131 V CB 1.993 33.823 31.823 0.011 0.000 1.063 131 V HN -0.037 nan 8.190 nan 0.000 0.447 132 V N 0.524 120.452 119.914 0.024 0.000 3.109 132 V HA 0.562 4.682 4.120 0.000 0.000 0.317 132 V C 0.074 176.154 176.094 -0.023 0.000 1.074 132 V CA -0.813 61.469 62.300 -0.030 0.000 1.033 132 V CB 0.750 32.536 31.823 -0.063 0.000 1.111 132 V HN 0.982 nan 8.190 nan 0.000 0.458 133 N N 1.837 120.517 118.700 -0.034 0.000 2.420 133 N HA 0.594 5.334 4.740 0.000 0.000 0.262 133 N C -0.771 174.703 175.510 -0.060 0.000 1.144 133 N CA -0.164 52.859 53.050 -0.044 0.000 0.952 133 N CB 0.864 39.331 38.487 -0.035 0.000 1.081 133 N HN 0.733 nan 8.380 nan 0.000 0.480 134 L N 1.481 122.659 121.223 -0.074 0.000 2.672 134 L HA 0.444 4.784 4.340 0.000 0.000 0.256 134 L C -1.477 175.347 176.870 -0.077 0.000 0.946 134 L CA -0.234 54.567 54.840 -0.065 0.000 0.889 134 L CB 2.290 44.315 42.059 -0.057 0.000 1.441 134 L HN 0.336 nan 8.230 nan 0.000 0.418 135 T N 4.572 119.092 114.554 -0.056 0.000 2.848 135 T HA 0.778 5.128 4.350 0.000 0.000 0.285 135 T C -0.936 173.746 174.700 -0.030 0.000 0.995 135 T CA -0.342 61.725 62.100 -0.054 0.000 0.970 135 T CB 1.193 70.034 68.868 -0.044 0.000 0.976 135 T HN 0.520 nan 8.240 nan 0.000 0.441 136 L N 2.219 123.423 121.223 -0.031 0.000 2.354 136 L HA 0.749 5.089 4.340 0.000 0.000 0.264 136 L C -0.793 176.067 176.870 -0.017 0.000 1.008 136 L CA -1.307 53.522 54.840 -0.018 0.000 0.819 136 L CB 2.360 44.407 42.059 -0.020 0.000 1.339 136 L HN 0.328 nan 8.230 nan 0.000 0.420 137 V N 0.558 120.460 119.914 -0.020 0.000 2.284 137 V HA 0.176 4.296 4.120 0.000 0.000 0.274 137 V C -0.705 175.326 176.094 -0.104 0.000 1.023 137 V CA -0.465 61.806 62.300 -0.049 0.000 0.808 137 V CB 1.127 32.941 31.823 -0.016 0.000 1.035 137 V HN 0.633 nan 8.190 nan 0.000 0.445 138 D N 4.809 125.154 120.400 -0.091 0.000 2.325 138 D HA 0.403 5.043 4.640 0.000 0.000 0.251 138 D C -0.328 175.884 176.300 -0.147 0.000 1.196 138 D CA 0.090 54.033 54.000 -0.096 0.000 0.866 138 D CB 0.681 41.448 40.800 -0.055 0.000 1.101 138 D HN 0.409 nan 8.370 nan 0.000 0.476 139 L N 5.029 126.150 121.223 -0.170 0.000 2.322 139 L HA 0.485 4.825 4.340 0.000 0.000 0.279 139 L C -1.913 174.890 176.870 -0.112 0.000 1.036 139 L CA -2.240 52.484 54.840 -0.194 0.000 0.807 139 L CB 1.447 43.358 42.059 -0.246 0.000 1.226 139 L HN 0.296 nan 8.230 nan 0.000 0.433 140 P HA -0.026 nan 4.420 nan 0.000 0.264 140 P C 0.149 177.422 177.300 -0.047 0.000 1.183 140 P CA 0.016 63.081 63.100 -0.058 0.000 0.763 140 P CB 0.446 32.118 31.700 -0.046 0.000 0.807 141 G N 2.855 111.632 108.800 -0.037 0.000 2.630 141 G HA2 0.228 4.188 3.960 0.000 0.000 0.236 141 G HA3 0.228 4.188 3.960 0.000 0.000 0.236 141 G C 0.355 175.243 174.900 -0.020 0.000 1.248 141 G CA -0.434 44.650 45.100 -0.027 0.000 0.844 141 G HN 0.608 nan 8.290 nan 0.000 0.588 153 D N 0.705 121.106 120.400 0.003 0.000 3.054 153 D HA 0.420 5.060 4.640 0.000 0.000 0.209 153 D C 1.374 177.676 176.300 0.003 0.000 1.527 153 D CA -0.527 53.474 54.000 0.003 0.000 1.427 153 D CB 0.147 40.948 40.800 0.002 0.000 1.059 153 D HN 0.176 nan 8.370 nan 0.000 0.243 154 I N 0.798 121.369 120.570 0.002 0.000 3.081 154 I HA 0.072 4.242 4.170 0.000 0.000 0.274 154 I C 1.675 177.794 176.117 0.004 0.000 1.178 154 I CA 0.671 61.973 61.300 0.003 0.000 1.460 154 I CB -0.216 37.784 38.000 0.001 0.000 1.137 154 I HN 0.214 nan 8.210 nan 0.000 0.443 155 E N 0.116 120.317 120.200 0.002 0.000 2.333 155 E HA -0.301 4.049 4.350 0.000 0.000 0.198 155 E C 1.951 178.555 176.600 0.006 0.000 1.007 155 E CA 1.155 57.557 56.400 0.003 0.000 0.845 155 E CB -0.681 29.020 29.700 0.001 0.000 0.766 155 E HN 0.716 nan 8.360 nan 0.000 0.507 156 Q N 0.330 120.134 119.800 0.007 0.000 2.170 156 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 156 Q C 1.966 177.973 176.000 0.012 0.000 0.976 156 Q CA 1.486 57.294 55.803 0.008 0.000 0.858 156 Q CB 0.117 28.859 28.738 0.007 0.000 0.907 156 Q HN 0.355 nan 8.270 nan 0.000 0.433 157 Q N 0.141 119.948 119.800 0.012 0.000 2.137 157 Q HA -0.039 4.302 4.340 0.000 0.000 0.198 157 Q C 2.202 178.214 176.000 0.021 0.000 0.960 157 Q CA 0.807 56.620 55.803 0.017 0.000 0.847 157 Q CB -0.138 28.608 28.738 0.015 0.000 0.915 157 Q HN 0.492 nan 8.270 nan 0.000 0.448 158 I N 1.050 121.629 120.570 0.015 0.000 2.163 158 I HA -0.282 3.888 4.170 0.000 0.000 0.243 158 I C 2.315 178.443 176.117 0.019 0.000 1.085 158 I CA 1.063 62.371 61.300 0.013 0.000 1.347 158 I CB -0.241 37.760 38.000 0.002 0.000 1.044 158 I HN 0.120 nan 8.210 nan 0.000 0.408 159 R N 0.862 121.372 120.500 0.017 0.000 2.105 159 R HA -0.128 4.212 4.340 0.000 0.000 0.239 159 R C 2.260 178.579 176.300 0.031 0.000 1.135 159 R CA 1.298 57.410 56.100 0.020 0.000 0.967 159 R CB -0.752 29.557 30.300 0.015 0.000 0.861 159 R HN 0.466 nan 8.270 nan 0.000 0.442 160 R N 0.063 120.582 120.500 0.032 0.000 2.090 160 R HA 0.027 4.367 4.340 0.000 0.000 0.228 160 R C 2.358 178.696 176.300 0.064 0.000 1.110 160 R CA 1.248 57.371 56.100 0.039 0.000 0.973 160 R CB -0.318 30.000 30.300 0.030 0.000 0.869 160 R HN 0.141 nan 8.270 nan 0.000 0.440 161 M N 0.684 120.329 119.600 0.074 0.000 2.086 161 M HA -0.160 4.320 4.480 0.000 0.000 0.261 161 M C 1.875 178.288 176.300 0.188 0.000 1.067 161 M CA 1.643 57.020 55.300 0.129 0.000 1.116 161 M CB -0.009 32.647 32.600 0.093 0.000 1.348 161 M HN -0.075 nan 8.290 nan 0.000 0.407 162 V N 0.699 120.672 119.914 0.099 0.000 2.237 162 V HA -0.309 3.811 4.120 0.000 0.000 0.245 162 V C 2.597 178.767 176.094 0.126 0.000 1.046 162 V CA 1.983 64.334 62.300 0.084 0.000 1.007 162 V CB -0.742 31.098 31.823 0.028 0.000 0.638 162 V HN 0.569 nan 8.190 nan 0.000 0.445 163 M N -0.263 119.387 119.600 0.083 0.000 2.192 163 M HA -0.231 4.249 4.480 0.000 0.000 0.259 163 M C 2.323 178.668 176.300 0.075 0.000 1.071 163 M CA 2.238 57.577 55.300 0.065 0.000 1.082 163 M CB -1.467 31.157 32.600 0.041 0.000 1.373 163 M HN 0.467 nan 8.290 nan 0.000 0.408 164 A N -1.017 121.861 122.820 0.096 0.000 1.902 164 A HA -0.196 4.124 4.320 0.000 0.000 0.217 164 A C 1.922 179.507 177.584 0.000 0.000 1.181 164 A CA 1.475 53.535 52.037 0.039 0.000 0.623 164 A CB -0.840 18.180 19.000 0.032 0.000 0.818 164 A HN 0.443 nan 8.150 nan 0.000 0.443 165 Y N 0.308 120.611 120.300 0.004 0.000 2.176 165 Y HA -0.028 4.523 4.550 0.000 0.000 0.291 165 Y C 2.268 178.170 175.900 0.004 0.000 1.122 165 Y CA 1.309 59.412 58.100 0.006 0.000 1.128 165 Y CB -0.411 38.052 38.460 0.005 0.000 1.005 165 Y HN 0.401 nan 8.280 nan 0.000 0.509 166 I N -1.201 119.471 120.570 0.170 0.000 3.241 166 I HA -0.112 4.058 4.170 0.000 0.000 0.280 166 I C 2.025 178.171 176.117 0.049 0.000 1.320 166 I CA 1.293 62.645 61.300 0.085 0.000 1.413 166 I CB -0.363 37.671 38.000 0.056 0.000 1.060 166 I HN 0.112 nan 8.210 nan 0.000 0.500 167 K N 2.073 122.497 120.400 0.041 0.000 2.116 167 K HA 0.017 4.337 4.320 0.000 0.000 0.203 167 K C 0.615 177.220 176.600 0.009 0.000 1.052 167 K CA 0.316 56.614 56.287 0.017 0.000 0.952 167 K CB 0.264 32.768 32.500 0.006 0.000 0.729 167 K HN 0.175 nan 8.250 nan 0.000 0.446 168 K N 1.939 122.342 120.400 0.005 0.000 2.511 168 K HA -0.103 4.217 4.320 0.000 0.000 0.280 168 K C 0.841 177.456 176.600 0.025 0.000 1.008 168 K CA 0.497 56.786 56.287 0.003 0.000 1.050 168 K CB 0.773 33.270 32.500 -0.004 0.000 0.889 168 K HN 0.201 nan 8.250 nan 0.000 0.484 169 Q N 1.246 121.061 119.800 0.025 0.000 2.297 169 Q HA -0.039 4.302 4.340 0.000 0.000 0.204 169 Q C 0.690 176.745 176.000 0.091 0.000 0.962 169 Q CA 1.009 56.836 55.803 0.040 0.000 0.879 169 Q CB 0.119 28.874 28.738 0.029 0.000 0.947 169 Q HN 0.411 nan 8.270 nan 0.000 0.462 170 N N -0.049 118.711 118.700 0.101 0.000 2.362 170 N HA 0.160 4.900 4.740 0.000 0.000 0.204 170 N C -0.899 174.811 175.510 0.333 0.000 1.166 170 N CA 0.220 53.385 53.050 0.192 0.000 0.831 170 N CB 0.428 38.935 38.487 0.034 0.000 1.008 170 N HN 0.110 nan 8.380 nan 0.000 0.472 171 A N 0.493 123.421 122.820 0.180 0.000 2.330 171 A HA 0.591 4.911 4.320 0.000 0.000 0.327 171 A C -0.255 177.332 177.584 0.004 0.000 1.155 171 A CA -0.529 51.583 52.037 0.125 0.000 0.803 171 A CB 1.216 20.272 19.000 0.094 0.000 1.208 171 A HN 0.006 nan 8.150 nan 0.000 0.477 172 I N 2.899 123.440 120.570 -0.048 0.000 2.359 172 I HA 0.319 4.489 4.170 0.000 0.000 0.294 172 I C -0.212 175.867 176.117 -0.065 0.000 0.987 172 I CA -0.306 60.915 61.300 -0.131 0.000 1.225 172 I CB 1.156 39.046 38.000 -0.183 0.000 1.366 172 I HN 0.489 nan 8.210 nan 0.000 0.466 173 I N 6.224 126.750 120.570 -0.074 0.000 2.336 173 I HA 0.304 4.474 4.170 0.000 0.000 0.292 173 I C -0.156 175.912 176.117 -0.082 0.000 0.991 173 I CA -0.808 60.458 61.300 -0.057 0.000 1.227 173 I CB 1.683 39.656 38.000 -0.045 0.000 1.366 173 I HN 0.109 nan 8.210 nan 0.000 0.466 174 V N 6.253 126.126 119.914 -0.068 0.000 2.277 174 V HA 0.369 4.489 4.120 0.000 0.000 0.269 174 V C 0.645 176.701 176.094 -0.063 0.000 1.036 174 V CA -0.565 61.688 62.300 -0.079 0.000 0.821 174 V CB 1.012 32.798 31.823 -0.062 0.000 1.052 174 V HN 0.847 nan 8.190 nan 0.000 0.462 175 A N 5.566 128.340 122.820 -0.077 0.000 2.350 175 A HA 0.584 4.904 4.320 0.000 0.000 0.293 175 A C -0.120 177.457 177.584 -0.011 0.000 1.231 175 A CA -0.188 51.825 52.037 -0.040 0.000 0.883 175 A CB 0.188 19.165 19.000 -0.038 0.000 1.133 175 A HN 0.612 nan 8.150 nan 0.000 0.533 176 V N 3.891 123.805 119.914 0.000 0.000 2.383 176 V HA 0.599 4.719 4.120 0.000 0.000 0.275 176 V C 0.287 176.400 176.094 0.032 0.000 1.036 176 V CA 0.076 62.386 62.300 0.017 0.000 0.889 176 V CB 0.895 32.720 31.823 0.003 0.000 0.985 176 V HN 1.003 nan 8.190 nan 0.000 0.459 177 T N 3.889 118.477 114.554 0.055 0.000 3.032 177 T HA 0.527 4.877 4.350 0.000 0.000 0.312 177 T C -3.036 171.695 174.700 0.052 0.000 1.078 177 T CA -1.988 60.144 62.100 0.054 0.000 1.028 177 T CB 2.120 71.032 68.868 0.073 0.000 1.091 177 T HN 0.311 nan 8.240 nan 0.000 0.457 178 P HA 0.332 nan 4.420 nan 0.000 0.269 178 P C 0.386 177.705 177.300 0.032 0.000 1.217 178 P CA -0.390 62.727 63.100 0.028 0.000 0.783 178 P CB 0.358 32.068 31.700 0.017 0.000 0.898 179 A N 1.914 124.754 122.820 0.033 0.000 2.275 179 A HA 0.024 4.344 4.320 0.000 0.000 0.212 179 A C 0.869 178.476 177.584 0.038 0.000 1.201 179 A CA 0.203 52.264 52.037 0.040 0.000 0.843 179 A CB -1.098 17.939 19.000 0.061 0.000 0.873 179 A HN 0.751 nan 8.150 nan 0.000 0.492 180 N N -1.407 117.310 118.700 0.028 0.000 2.458 180 N HA 0.114 4.855 4.740 0.000 0.000 0.274 180 N C -0.480 175.041 175.510 0.018 0.000 1.242 180 N CA 0.066 53.131 53.050 0.024 0.000 0.904 180 N CB 0.495 38.994 38.487 0.020 0.000 1.206 180 N HN -0.029 nan 8.380 nan 0.000 0.510 181 T N 0.439 115.004 114.554 0.018 0.000 3.855 181 T HA -0.017 4.333 4.350 0.000 0.000 0.313 181 T C -0.303 174.404 174.700 0.013 0.000 0.938 181 T CA -0.431 61.678 62.100 0.014 0.000 1.011 181 T CB 0.076 68.953 68.868 0.015 0.000 1.188 181 T HN 0.578 nan 8.240 nan 0.000 0.477 182 D N 0.982 121.389 120.400 0.012 0.000 3.815 182 D HA -0.240 4.400 4.640 0.000 0.000 0.271 182 D C -0.048 176.254 176.300 0.002 0.000 2.116 182 D CA 0.216 54.220 54.000 0.006 0.000 1.090 182 D CB -0.498 40.305 40.800 0.005 0.000 0.945 182 D HN 0.150 nan 8.370 nan 0.000 1.119 183 L N -0.590 120.630 121.223 -0.004 0.000 2.803 183 L HA 0.294 4.634 4.340 0.000 0.000 0.246 183 L C 1.448 178.321 176.870 0.005 0.000 1.100 183 L CA 0.720 55.558 54.840 -0.003 0.000 0.919 183 L CB -1.185 40.859 42.059 -0.026 0.000 1.285 183 L HN 0.657 nan 8.230 nan 0.000 0.522 184 A N 1.773 124.595 122.820 0.003 0.000 2.505 184 A HA 0.177 4.497 4.320 0.000 0.000 0.271 184 A C 0.444 178.034 177.584 0.009 0.000 1.112 184 A CA 0.164 52.205 52.037 0.006 0.000 0.781 184 A CB -0.614 18.389 19.000 0.004 0.000 1.059 184 A HN 0.557 nan 8.150 nan 0.000 0.508 185 N N 2.255 120.962 118.700 0.012 0.000 2.726 185 N HA -0.144 4.596 4.740 0.000 0.000 0.253 185 N C 0.639 176.158 175.510 0.015 0.000 1.059 185 N CA 1.013 54.071 53.050 0.013 0.000 0.701 185 N CB -1.468 37.025 38.487 0.010 0.000 0.899 185 N HN 0.675 nan 8.380 nan 0.000 0.548 186 S N 0.876 116.588 115.700 0.020 0.000 2.154 186 S HA 0.101 4.571 4.470 0.000 0.000 0.154 186 S C 1.249 175.862 174.600 0.022 0.000 1.392 186 S CA 1.415 59.630 58.200 0.024 0.000 2.418 186 S CB 0.270 63.492 63.200 0.036 0.000 0.325 186 S HN 0.728 nan 8.310 nan 0.000 0.348 187 D N -1.442 118.973 120.400 0.026 0.000 2.059 187 D HA 0.192 4.832 4.640 0.000 0.000 0.066 187 D C 1.285 177.598 176.300 0.021 0.000 1.479 187 D CA 0.256 54.268 54.000 0.020 0.000 1.002 187 D CB -0.941 39.869 40.800 0.016 0.000 2.934 187 D HN 0.390 nan 8.370 nan 0.000 0.201 188 A N 0.384 123.218 122.820 0.022 0.000 1.855 188 A HA 0.049 4.369 4.320 0.000 0.000 0.215 188 A C 2.195 179.793 177.584 0.024 0.000 1.191 188 A CA 1.881 53.929 52.037 0.018 0.000 0.613 188 A CB -0.924 18.085 19.000 0.015 0.000 0.829 188 A HN 0.254 nan 8.150 nan 0.000 0.442 189 L N -0.257 120.992 121.223 0.043 0.000 2.079 189 L HA -0.225 4.115 4.340 0.000 0.000 0.210 189 L C 2.583 179.480 176.870 0.044 0.000 1.081 189 L CA 2.437 57.312 54.840 0.058 0.000 0.752 189 L CB -0.519 41.609 42.059 0.115 0.000 0.896 189 L HN 0.582 nan 8.230 nan 0.000 0.433 190 Q N -1.018 118.805 119.800 0.038 0.000 2.123 190 Q HA -0.172 4.168 4.340 0.000 0.000 0.199 190 Q C 2.226 178.238 176.000 0.021 0.000 0.966 190 Q CA 1.445 57.266 55.803 0.030 0.000 0.845 190 Q CB -0.221 28.533 28.738 0.026 0.000 0.907 190 Q HN 0.484 nan 8.270 nan 0.000 0.439 191 L N 0.932 122.166 121.223 0.018 0.000 2.131 191 L HA -0.049 4.291 4.340 0.000 0.000 0.210 191 L C 2.091 178.968 176.870 0.012 0.000 1.092 191 L CA 2.083 56.932 54.840 0.014 0.000 0.759 191 L CB -0.682 41.385 42.059 0.013 0.000 0.903 191 L HN 0.192 nan 8.230 nan 0.000 0.435 192 A N -1.100 121.726 122.820 0.009 0.000 2.021 192 A HA -0.111 4.209 4.320 0.000 0.000 0.216 192 A C 2.236 179.821 177.584 0.002 0.000 1.163 192 A CA 1.135 53.173 52.037 0.001 0.000 0.676 192 A CB -0.412 18.581 19.000 -0.011 0.000 0.818 192 A HN 0.346 nan 8.150 nan 0.000 0.453 193 K N 0.854 121.260 120.400 0.009 0.000 2.283 193 K HA -0.092 4.228 4.320 0.000 0.000 0.202 193 K C 1.604 178.209 176.600 0.009 0.000 1.048 193 K CA 1.602 57.896 56.287 0.011 0.000 0.948 193 K CB -0.227 32.285 32.500 0.020 0.000 0.742 193 K HN 0.671 nan 8.250 nan 0.000 0.458 194 E N -0.441 119.765 120.200 0.010 0.000 2.028 194 E HA -0.122 4.228 4.350 0.000 0.000 0.190 194 E C 1.747 178.351 176.600 0.007 0.000 0.984 194 E CA 1.614 58.019 56.400 0.009 0.000 0.800 194 E CB -0.085 29.621 29.700 0.011 0.000 0.758 194 E HN 0.291 nan 8.360 nan 0.000 0.448 195 V N -0.889 119.030 119.914 0.007 0.000 3.306 195 V HA 0.026 4.146 4.120 0.000 0.000 0.264 195 V C 0.384 176.479 176.094 0.001 0.000 1.149 195 V CA 0.867 63.170 62.300 0.006 0.000 1.143 195 V CB 0.036 31.865 31.823 0.011 0.000 0.767 195 V HN 0.015 nan 8.190 nan 0.000 0.476 196 D N -0.137 120.262 120.400 -0.002 0.000 2.468 196 D HA 0.397 5.037 4.640 0.000 0.000 0.272 196 D C -2.007 174.290 176.300 -0.005 0.000 1.221 196 D CA -1.818 52.177 54.000 -0.008 0.000 0.860 196 D CB 1.721 42.510 40.800 -0.019 0.000 1.190 196 D HN 0.073 nan 8.370 nan 0.000 0.509 197 P HA -0.112 nan 4.420 nan 0.000 0.213 197 P C 0.865 178.167 177.300 0.002 0.000 1.170 197 P CA 1.133 64.235 63.100 0.003 0.000 0.898 197 P CB 0.317 32.019 31.700 0.003 0.000 0.787 198 E N -1.245 118.955 120.200 -0.001 0.000 2.409 198 E HA 0.038 4.388 4.350 0.000 0.000 0.198 198 E C 0.848 177.445 176.600 -0.006 0.000 1.024 198 E CA 0.503 56.902 56.400 -0.002 0.000 0.861 198 E CB -0.624 29.073 29.700 -0.005 0.000 0.788 198 E HN 0.190 nan 8.360 nan 0.000 0.521 199 G N 2.180 110.973 108.800 -0.012 0.000 2.350 199 G HA2 -0.315 3.645 3.960 0.000 0.000 0.298 199 G HA3 -0.315 3.645 3.960 0.000 0.000 0.298 199 G C 0.381 175.259 174.900 -0.037 0.000 1.037 199 G CA 0.624 45.711 45.100 -0.023 0.000 1.074 199 G HN 0.260 nan 8.290 nan 0.000 0.511 200 K N -0.693 119.683 120.400 -0.040 0.000 2.358 200 K HA 0.136 4.456 4.320 0.000 0.000 0.200 200 K C 1.629 178.185 176.600 -0.073 0.000 1.030 200 K CA 0.545 56.803 56.287 -0.048 0.000 1.097 200 K CB 0.587 33.067 32.500 -0.033 0.000 0.862 200 K HN 0.624 nan 8.250 nan 0.000 0.534 201 R N 0.054 120.504 120.500 -0.083 0.000 2.617 201 R HA 0.220 4.560 4.340 0.000 0.000 0.432 201 R C -0.947 175.282 176.300 -0.118 0.000 1.018 201 R CA -0.349 55.681 56.100 -0.118 0.000 1.077 201 R CB 0.410 30.640 30.300 -0.117 0.000 1.394 201 R HN -0.252 nan 8.270 nan 0.000 0.608 202 T N 1.759 116.239 114.554 -0.122 0.000 2.879 202 T HA 0.428 4.778 4.350 0.000 0.000 0.290 202 T C -1.108 173.465 174.700 -0.212 0.000 0.993 202 T CA -0.531 61.484 62.100 -0.142 0.000 0.975 202 T CB 2.052 70.850 68.868 -0.117 0.000 0.981 202 T HN 0.333 nan 8.240 nan 0.000 0.439 203 I N 2.499 122.929 120.570 -0.233 0.000 2.418 203 I HA 0.695 4.865 4.170 0.000 0.000 0.287 203 I C 0.360 176.247 176.117 -0.383 0.000 1.008 203 I CA -0.520 60.591 61.300 -0.316 0.000 1.104 203 I CB 0.927 38.800 38.000 -0.210 0.000 1.264 203 I HN 0.736 nan 8.210 nan 0.000 0.438 204 G N 6.447 114.804 108.800 -0.738 0.000 2.395 204 G HA2 0.503 4.463 3.960 0.000 0.000 0.283 204 G HA3 0.503 4.463 3.960 0.000 0.000 0.283 204 G C -0.983 173.835 174.900 -0.137 0.000 1.178 204 G CA -0.323 44.426 45.100 -0.586 0.000 0.837 204 G HN 0.436 nan 8.290 nan 0.000 0.518 205 V N 4.414 124.341 119.914 0.022 0.000 2.349 205 V HA 0.224 4.344 4.120 0.000 0.000 0.284 205 V C -0.405 175.758 176.094 0.115 0.000 1.014 205 V CA -0.839 61.499 62.300 0.065 0.000 0.826 205 V CB 1.136 32.970 31.823 0.018 0.000 1.009 205 V HN 0.535 nan 8.190 nan 0.000 0.431 206 I N 5.176 125.833 120.570 0.144 0.000 2.312 206 I HA 0.389 4.559 4.170 0.000 0.000 0.291 206 I C 0.913 177.079 176.117 0.081 0.000 1.031 206 I CA 0.273 61.639 61.300 0.111 0.000 1.293 206 I CB 1.253 39.308 38.000 0.091 0.000 1.403 206 I HN 0.709 nan 8.210 nan 0.000 0.484 207 T N 2.199 116.787 114.554 0.058 0.000 2.889 207 T HA 0.455 4.805 4.350 0.000 0.000 0.278 207 T C 0.509 175.219 174.700 0.016 0.000 0.995 207 T CA -0.755 61.366 62.100 0.036 0.000 0.966 207 T CB 1.271 70.151 68.868 0.020 0.000 1.237 207 T HN 0.580 nan 8.240 nan 0.000 0.591 208 K N -0.282 120.106 120.400 -0.021 0.000 3.048 208 K HA -0.162 4.158 4.320 0.000 0.000 0.274 208 K C 1.148 177.740 176.600 -0.014 0.000 1.098 208 K CA 0.580 56.847 56.287 -0.033 0.000 0.807 208 K CB -1.869 30.627 32.500 -0.008 0.000 1.217 208 K HN 0.551 nan 8.250 nan 0.000 0.477 209 L N 0.793 122.009 121.223 -0.012 0.000 2.447 209 L HA -0.203 4.137 4.340 0.000 0.000 0.225 209 L C 2.214 179.164 176.870 0.134 0.000 1.148 209 L CA 1.655 56.556 54.840 0.102 0.000 0.808 209 L CB -0.399 41.759 42.059 0.166 0.000 0.928 209 L HN 0.396 nan 8.230 nan 0.000 0.448 210 D N -0.439 119.915 120.400 -0.078 0.000 2.346 210 D HA -0.070 4.570 4.640 0.000 0.000 0.206 210 D C 1.353 177.668 176.300 0.024 0.000 1.001 210 D CA 0.383 54.359 54.000 -0.039 0.000 0.871 210 D CB 0.122 40.745 40.800 -0.295 0.000 0.943 210 D HN 0.334 nan 8.370 nan 0.000 0.518 211 L N 0.643 121.870 121.223 0.007 0.000 3.034 211 L HA 0.320 4.660 4.340 0.000 0.000 0.245 211 L C 1.534 178.425 176.870 0.034 0.000 1.295 211 L CA -0.292 54.557 54.840 0.015 0.000 1.068 211 L CB 0.084 42.141 42.059 -0.004 0.000 1.426 211 L HN -0.131 nan 8.230 nan 0.000 0.531 212 M N -0.772 118.864 119.600 0.060 0.000 2.102 212 M HA 0.136 4.616 4.480 0.000 0.000 0.240 212 M C 0.290 176.617 176.300 0.044 0.000 1.170 212 M CA 1.461 56.797 55.300 0.060 0.000 1.121 212 M CB 0.221 32.876 32.600 0.092 0.000 1.180 212 M HN 0.198 nan 8.290 nan 0.000 0.436 213 D N -2.312 118.116 120.400 0.046 0.000 2.992 213 D HA 0.179 4.820 4.640 0.000 0.000 0.349 213 D C -0.049 176.265 176.300 0.024 0.000 1.393 213 D CA -0.419 53.598 54.000 0.029 0.000 0.887 213 D CB 1.005 41.818 40.800 0.023 0.000 1.447 213 D HN -0.031 nan 8.370 nan 0.000 0.524 214 K N 0.112 120.519 120.400 0.011 0.000 1.980 214 K HA -0.109 4.211 4.320 0.000 0.000 0.223 214 K C 1.500 178.097 176.600 -0.004 0.000 1.052 214 K CA 1.945 58.232 56.287 0.000 0.000 0.974 214 K CB -0.317 32.181 32.500 -0.004 0.000 0.734 214 K HN 0.384 nan 8.250 nan 0.000 0.447 215 G N 0.304 109.103 108.800 -0.002 0.000 3.324 215 G HA2 0.024 3.984 3.960 0.000 0.000 0.251 215 G HA3 0.024 3.984 3.960 0.000 0.000 0.251 215 G C -0.211 174.694 174.900 0.008 0.000 1.072 215 G CA -0.304 44.791 45.100 -0.008 0.000 0.787 215 G HN 0.113 nan 8.290 nan 0.000 0.537 216 T N 1.607 116.174 114.554 0.023 0.000 2.792 216 T HA 0.237 4.587 4.350 0.000 0.000 0.286 216 T C -0.517 174.222 174.700 0.065 0.000 0.970 216 T CA 0.610 62.734 62.100 0.040 0.000 1.187 216 T CB 1.129 70.023 68.868 0.044 0.000 0.915 216 T HN 0.279 nan 8.240 nan 0.000 0.529 217 D N 1.232 121.673 120.400 0.068 0.000 2.350 217 D HA 0.646 5.286 4.640 0.000 0.000 0.238 217 D C -0.064 176.323 176.300 0.145 0.000 0.989 217 D CA -0.812 53.254 54.000 0.110 0.000 0.921 217 D CB 1.306 42.142 40.800 0.061 0.000 1.297 217 D HN 0.399 nan 8.370 nan 0.000 0.490 218 A N 2.084 125.057 122.820 0.256 0.000 2.603 218 A HA 0.140 4.460 4.320 0.000 0.000 0.277 218 A C 1.224 178.879 177.584 0.119 0.000 1.158 218 A CA -0.230 51.895 52.037 0.147 0.000 0.962 218 A CB -0.341 18.727 19.000 0.112 0.000 1.189 218 A HN 0.532 nan 8.150 nan 0.000 0.552 219 M N 0.074 119.819 119.600 0.241 0.000 2.530 219 M HA -0.056 4.424 4.480 0.000 0.000 0.261 219 M C 1.347 177.673 176.300 0.044 0.000 1.067 219 M CA 1.551 56.958 55.300 0.178 0.000 1.071 219 M CB -0.256 32.482 32.600 0.231 0.000 1.405 219 M HN 0.358 nan 8.290 nan 0.000 0.478 220 E N -1.169 119.040 120.200 0.015 0.000 2.285 220 E HA -0.037 4.313 4.350 0.000 0.000 0.194 220 E C 1.544 178.086 176.600 -0.097 0.000 0.997 220 E CA 0.896 57.279 56.400 -0.028 0.000 0.845 220 E CB 0.078 29.764 29.700 -0.023 0.000 0.782 220 E HN 0.428 nan 8.360 nan 0.000 0.491 221 V N -0.223 119.592 119.914 -0.166 0.000 2.922 221 V HA -0.013 4.107 4.120 0.000 0.000 0.242 221 V C 2.098 177.979 176.094 -0.354 0.000 1.094 221 V CA 0.522 62.595 62.300 -0.379 0.000 1.106 221 V CB -0.264 31.235 31.823 -0.540 0.000 0.799 221 V HN 0.204 nan 8.190 nan 0.000 0.474 222 L N 1.306 122.415 121.223 -0.190 0.000 2.265 222 L HA -0.132 4.208 4.340 0.000 0.000 0.215 222 L C 2.494 179.354 176.870 -0.018 0.000 1.117 222 L CA 1.963 56.754 54.840 -0.081 0.000 0.782 222 L CB -1.066 40.913 42.059 -0.133 0.000 0.914 222 L HN 0.574 nan 8.230 nan 0.000 0.441 223 T N -3.451 111.086 114.554 -0.028 0.000 3.081 223 T HA 0.231 4.581 4.350 0.000 0.000 0.255 223 T C 1.202 175.915 174.700 0.022 0.000 1.113 223 T CA 0.332 62.433 62.100 0.001 0.000 1.082 223 T CB 0.224 69.092 68.868 -0.000 0.000 0.939 223 T HN 0.424 nan 8.240 nan 0.000 0.506 224 G N 1.630 110.442 108.800 0.020 0.000 2.531 224 G HA2 -0.194 3.766 3.960 0.000 0.000 0.283 224 G HA3 -0.194 3.766 3.960 0.000 0.000 0.283 224 G C 0.277 175.195 174.900 0.029 0.000 1.068 224 G CA -0.025 45.118 45.100 0.071 0.000 1.273 224 G HN 0.565 nan 8.290 nan 0.000 0.532 225 R N -0.428 120.064 120.500 -0.013 0.000 2.688 225 R HA 0.187 4.528 4.340 0.000 0.000 0.236 225 R C 2.070 178.358 176.300 -0.021 0.000 0.981 225 R CA 0.498 56.593 56.100 -0.008 0.000 1.139 225 R CB 0.271 30.564 30.300 -0.011 0.000 1.677 225 R HN 0.347 nan 8.270 nan 0.000 0.554 226 V N 1.249 121.127 119.914 -0.060 0.000 2.300 226 V HA 0.060 4.180 4.120 0.000 0.000 0.241 226 V C 0.970 177.046 176.094 -0.030 0.000 1.034 226 V CA 1.132 63.396 62.300 -0.060 0.000 1.021 226 V CB 0.161 31.918 31.823 -0.110 0.000 0.662 226 V HN 0.156 nan 8.190 nan 0.000 0.458 227 I N 1.041 121.592 120.570 -0.032 0.000 2.954 227 I HA 0.361 4.531 4.170 0.000 0.000 0.312 227 I C -2.693 173.548 176.117 0.206 0.000 1.391 227 I CA -2.673 58.674 61.300 0.079 0.000 0.906 227 I CB -0.386 37.686 38.000 0.121 0.000 2.079 227 I HN 0.193 nan 8.210 nan 0.000 0.618 228 P HA 0.073 nan 4.420 nan 0.000 0.261 228 P C -0.512 176.878 177.300 0.149 0.000 1.158 228 P CA 0.773 63.961 63.100 0.146 0.000 0.758 228 P CB 0.610 32.354 31.700 0.073 0.000 0.763 229 L N 2.083 123.386 121.223 0.134 0.000 2.445 229 L HA 0.249 4.589 4.340 0.000 0.000 0.262 229 L C 1.379 178.244 176.870 -0.008 0.000 0.974 229 L CA -0.579 54.274 54.840 0.020 0.000 0.822 229 L CB 2.073 44.064 42.059 -0.113 0.000 1.339 229 L HN 0.258 nan 8.230 nan 0.000 0.409 230 T N 1.465 116.000 114.554 -0.032 0.000 2.720 230 T HA -0.117 4.233 4.350 0.000 0.000 0.268 230 T C 1.536 176.206 174.700 -0.051 0.000 1.037 230 T CA 1.473 63.551 62.100 -0.035 0.000 1.144 230 T CB -0.108 68.734 68.868 -0.043 0.000 0.864 230 T HN 0.425 nan 8.240 nan 0.000 0.444 231 L N 0.547 121.718 121.223 -0.087 0.000 2.554 231 L HA 0.260 4.601 4.340 0.000 0.000 0.226 231 L C 1.661 178.470 176.870 -0.101 0.000 1.137 231 L CA -0.029 54.750 54.840 -0.102 0.000 0.863 231 L CB -1.304 40.673 42.059 -0.137 0.000 0.985 231 L HN 0.494 nan 8.230 nan 0.000 0.451 232 G N 0.369 109.114 108.800 -0.091 0.000 2.697 232 G HA2 -0.286 3.674 3.960 0.000 0.000 0.240 232 G HA3 -0.286 3.674 3.960 0.000 0.000 0.240 232 G C -0.637 174.161 174.900 -0.170 0.000 1.346 232 G CA -0.471 44.621 45.100 -0.014 0.000 0.887 232 G HN 0.017 nan 8.290 nan 0.000 0.569 233 F N -0.665 119.279 119.950 -0.010 0.000 2.561 233 F HA 0.814 5.341 4.527 0.000 0.000 0.321 233 F C 0.753 176.544 175.800 -0.015 0.000 1.065 233 F CA -0.749 57.241 58.000 -0.017 0.000 0.934 233 F CB 2.074 41.058 39.000 -0.027 0.000 1.215 233 F HN 0.435 nan 8.300 nan 0.000 0.471 234 I N 1.340 122.004 120.570 0.157 0.000 2.534 234 I HA 0.452 4.622 4.170 0.000 0.000 0.288 234 I C -0.100 176.045 176.117 0.046 0.000 1.077 234 I CA -0.708 60.641 61.300 0.080 0.000 1.051 234 I CB 1.935 39.987 38.000 0.087 0.000 1.234 234 I HN 0.676 nan 8.210 nan 0.000 0.425 235 G N 5.208 113.970 108.800 -0.063 0.000 2.377 235 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 235 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 235 G C -0.581 174.392 174.900 0.121 0.000 1.150 235 G CA -0.380 44.723 45.100 0.004 0.000 0.847 235 G HN 0.563 nan 8.290 nan 0.000 0.501 236 V N -0.190 119.879 119.914 0.258 0.000 3.147 236 V HA 0.823 4.943 4.120 0.000 0.000 0.306 236 V C -0.558 175.622 176.094 0.142 0.000 1.209 236 V CA -1.300 61.174 62.300 0.290 0.000 1.023 236 V CB 1.683 33.593 31.823 0.145 0.000 1.059 236 V HN 1.095 nan 8.190 nan 0.000 0.435 237 I N 0.035 120.635 120.570 0.049 0.000 2.534 237 I HA 0.722 4.893 4.170 0.000 0.000 0.288 237 I C -0.792 175.285 176.117 -0.067 0.000 1.077 237 I CA -0.511 60.714 61.300 -0.124 0.000 1.051 237 I CB 1.859 39.602 38.000 -0.429 0.000 1.234 237 I HN 0.818 nan 8.210 nan 0.000 0.425 238 N N 4.571 123.238 118.700 -0.054 0.000 2.563 238 N HA 0.568 5.308 4.740 0.000 0.000 0.288 238 N C -0.871 174.615 175.510 -0.041 0.000 1.246 238 N CA -1.188 51.845 53.050 -0.029 0.000 0.946 238 N CB 0.711 39.190 38.487 -0.013 0.000 1.213 238 N HN 0.519 nan 8.380 nan 0.000 0.578 239 R N 0.471 120.957 120.500 -0.023 0.000 2.623 239 R HA 0.128 4.468 4.340 0.000 0.000 0.271 239 R C 0.178 176.463 176.300 -0.025 0.000 1.043 239 R CA -0.165 55.922 56.100 -0.022 0.000 1.083 239 R CB 0.110 30.404 30.300 -0.010 0.000 0.974 239 R HN 0.677 nan 8.270 nan 0.000 0.436 240 S N 0.963 116.647 115.700 -0.026 0.000 2.681 240 S HA 0.003 4.473 4.470 0.000 0.000 0.270 240 S C 0.997 175.589 174.600 -0.015 0.000 1.209 240 S CA -0.825 57.361 58.200 -0.023 0.000 0.988 240 S CB 1.466 64.652 63.200 -0.023 0.000 1.006 240 S HN 0.662 nan 8.310 nan 0.000 0.558 241 Q N 1.072 120.864 119.800 -0.013 0.000 2.135 241 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 241 Q C 1.977 177.974 176.000 -0.006 0.000 0.981 241 Q CA 2.427 58.225 55.803 -0.009 0.000 0.856 241 Q CB -0.552 28.181 28.738 -0.008 0.000 0.902 241 Q HN 0.950 nan 8.270 nan 0.000 0.425 242 E N -1.101 119.095 120.200 -0.006 0.000 2.208 242 E HA -0.161 4.190 4.350 0.000 0.000 0.193 242 E C 1.170 177.768 176.600 -0.003 0.000 0.988 242 E CA 1.101 57.499 56.400 -0.004 0.000 0.828 242 E CB -0.162 29.536 29.700 -0.004 0.000 0.763 242 E HN 0.334 nan 8.360 nan 0.000 0.478 243 D N 1.310 121.707 120.400 -0.005 0.000 2.149 243 D HA -0.043 4.597 4.640 0.000 0.000 0.201 243 D C 2.096 178.396 176.300 -0.000 0.000 0.972 243 D CA 0.788 54.785 54.000 -0.004 0.000 0.835 243 D CB 0.006 40.800 40.800 -0.009 0.000 0.966 243 D HN 0.278 nan 8.370 nan 0.000 0.476 244 I N 1.345 121.915 120.570 -0.001 0.000 2.335 244 I HA -0.186 3.984 4.170 0.000 0.000 0.251 244 I C 1.174 177.295 176.117 0.006 0.000 1.129 244 I CA 0.454 61.756 61.300 0.003 0.000 1.402 244 I CB -0.145 37.855 38.000 0.001 0.000 1.069 244 I HN -0.100 nan 8.210 nan 0.000 0.424 245 I N 1.025 121.598 120.570 0.005 0.000 2.754 245 I HA 0.165 4.335 4.170 0.000 0.000 0.285 245 I C 1.041 177.163 176.117 0.008 0.000 1.166 245 I CA 0.216 61.520 61.300 0.006 0.000 1.417 245 I CB 0.181 38.183 38.000 0.004 0.000 1.382 245 I HN 0.347 nan 8.210 nan 0.000 0.588 246 A N 4.981 127.807 122.820 0.010 0.000 6.225 246 A HA -0.250 4.070 4.320 0.000 0.000 0.246 246 A C 1.000 178.591 177.584 0.011 0.000 2.218 246 A CA 1.157 53.200 52.037 0.010 0.000 0.703 246 A CB -0.963 18.042 19.000 0.008 0.000 0.991 246 A HN 0.890 nan 8.150 nan 0.000 0.360 247 K N -0.062 120.344 120.400 0.011 0.000 1.993 247 K HA 0.237 4.557 4.320 0.000 0.000 0.220 247 K C 0.670 177.276 176.600 0.009 0.000 1.014 247 K CA 0.962 57.255 56.287 0.011 0.000 1.028 247 K CB -0.183 32.322 32.500 0.009 0.000 0.862 247 K HN 1.579 nan 8.250 nan 0.000 0.446 248 K N 1.662 122.066 120.400 0.006 0.000 5.349 248 K HA -0.142 4.179 4.320 0.000 0.000 0.360 248 K C -0.970 175.633 176.600 0.005 0.000 0.960 248 K CA 0.800 57.090 56.287 0.004 0.000 1.134 248 K CB -1.481 31.021 32.500 0.004 0.000 1.782 248 K HN 0.668 nan 8.250 nan 0.000 0.408 249 S N 3.021 118.722 115.700 0.002 0.000 2.632 249 S HA 0.360 4.831 4.470 0.000 0.000 0.267 249 S C 1.792 176.392 174.600 -0.001 0.000 1.276 249 S CA -0.703 57.497 58.200 -0.001 0.000 0.998 249 S CB 0.922 64.115 63.200 -0.012 0.000 0.953 249 S HN 0.274 nan 8.310 nan 0.000 0.547 250 I N 1.440 122.012 120.570 0.002 0.000 2.151 250 I HA -0.175 3.995 4.170 0.000 0.000 0.243 250 I C 2.730 178.846 176.117 -0.002 0.000 1.080 250 I CA 1.609 62.914 61.300 0.009 0.000 1.339 250 I CB -1.413 36.600 38.000 0.023 0.000 1.039 250 I HN 0.763 nan 8.210 nan 0.000 0.409 251 R N 0.572 121.057 120.500 -0.025 0.000 2.083 251 R HA -0.198 4.142 4.340 0.000 0.000 0.237 251 R C 2.100 178.392 176.300 -0.012 0.000 1.137 251 R CA 1.477 57.557 56.100 -0.034 0.000 0.951 251 R CB -0.410 29.846 30.300 -0.074 0.000 0.851 251 R HN 0.526 nan 8.270 nan 0.000 0.434 252 E N 0.339 120.533 120.200 -0.010 0.000 2.077 252 E HA -0.167 4.183 4.350 0.000 0.000 0.193 252 E C 2.073 178.678 176.600 0.009 0.000 0.989 252 E CA 1.272 57.672 56.400 0.000 0.000 0.800 252 E CB -0.115 29.585 29.700 -0.000 0.000 0.746 252 E HN 0.167 nan 8.360 nan 0.000 0.452 253 S N 0.578 116.283 115.700 0.008 0.000 2.368 253 S HA -0.127 4.344 4.470 0.000 0.000 0.225 253 S C 1.995 176.609 174.600 0.024 0.000 1.030 253 S CA 0.789 58.995 58.200 0.010 0.000 0.999 253 S CB -0.155 63.049 63.200 0.006 0.000 0.844 253 S HN 0.155 nan 8.310 nan 0.000 0.459 254 L N 1.238 122.479 121.223 0.029 0.000 1.994 254 L HA -0.116 4.224 4.340 0.000 0.000 0.208 254 L C 2.724 179.630 176.870 0.060 0.000 1.071 254 L CA 1.878 56.748 54.840 0.049 0.000 0.745 254 L CB -0.583 41.500 42.059 0.039 0.000 0.892 254 L HN 0.348 nan 8.230 nan 0.000 0.431 255 K N -0.258 120.168 120.400 0.043 0.000 2.113 255 K HA -0.245 4.075 4.320 0.000 0.000 0.208 255 K C 2.364 179.000 176.600 0.060 0.000 1.047 255 K CA 1.813 58.128 56.287 0.047 0.000 0.928 255 K CB -0.088 32.430 32.500 0.030 0.000 0.716 255 K HN 0.191 nan 8.250 nan 0.000 0.446 256 S N 0.525 116.256 115.700 0.052 0.000 2.371 256 S HA -0.178 4.292 4.470 0.000 0.000 0.224 256 S C 1.928 176.580 174.600 0.087 0.000 1.029 256 S CA 1.483 59.717 58.200 0.057 0.000 0.978 256 S CB -0.269 62.950 63.200 0.031 0.000 0.833 256 S HN 0.510 nan 8.310 nan 0.000 0.466 257 E N 0.472 120.722 120.200 0.083 0.000 2.085 257 E HA -0.161 4.190 4.350 0.000 0.000 0.194 257 E C 1.965 178.716 176.600 0.253 0.000 0.994 257 E CA 1.651 58.125 56.400 0.123 0.000 0.801 257 E CB -0.326 29.458 29.700 0.141 0.000 0.743 257 E HN 0.705 nan 8.360 nan 0.000 0.453 258 I N 0.739 121.438 120.570 0.215 0.000 2.163 258 I HA -0.312 3.858 4.170 0.000 0.000 0.243 258 I C 2.501 178.743 176.117 0.208 0.000 1.085 258 I CA 0.986 62.422 61.300 0.226 0.000 1.347 258 I CB -0.336 37.750 38.000 0.142 0.000 1.044 258 I HN 0.210 nan 8.210 nan 0.000 0.408 259 L N -0.444 120.870 121.223 0.151 0.000 2.046 259 L HA -0.264 4.076 4.340 0.000 0.000 0.208 259 L C 2.736 179.681 176.870 0.125 0.000 1.077 259 L CA 1.535 56.444 54.840 0.116 0.000 0.747 259 L CB -0.813 41.297 42.059 0.085 0.000 0.896 259 L HN 0.244 nan 8.230 nan 0.000 0.432 260 Y N 0.393 120.699 120.300 0.011 0.000 2.040 260 Y HA -0.352 4.198 4.550 0.000 0.000 0.275 260 Y C 2.275 178.175 175.900 0.000 0.000 1.171 260 Y CA 1.857 59.922 58.100 -0.058 0.000 1.123 260 Y CB -0.625 37.692 38.460 -0.238 0.000 0.963 260 Y HN -0.028 nan 8.280 nan 0.000 0.493 261 F N 0.094 120.136 119.950 0.154 0.000 2.163 261 F HA -0.162 4.365 4.527 0.000 0.000 0.297 261 F C 2.401 178.219 175.800 0.030 0.000 1.094 261 F CA 1.107 59.142 58.000 0.058 0.000 1.290 261 F CB -0.268 38.814 39.000 0.136 0.000 1.017 261 F HN -0.088 nan 8.300 nan 0.000 0.483 262 K N 0.118 120.651 120.400 0.222 0.000 2.057 262 K HA -0.087 4.233 4.320 0.000 0.000 0.207 262 K C 0.276 176.920 176.600 0.074 0.000 1.049 262 K CA 1.063 57.425 56.287 0.126 0.000 0.931 262 K CB -0.552 32.008 32.500 0.100 0.000 0.714 262 K HN 0.182 nan 8.250 nan 0.000 0.440 263 N N 1.387 120.111 118.700 0.040 0.000 3.170 263 N HA -0.010 4.730 4.740 0.000 0.000 0.305 263 N C -0.871 174.599 175.510 -0.067 0.000 1.499 263 N CA 0.025 53.070 53.050 -0.009 0.000 1.110 263 N CB 0.287 38.764 38.487 -0.015 0.000 1.390 263 N HN 0.174 nan 8.380 nan 0.000 0.508 264 H N 0.532 119.504 119.070 -0.163 0.000 2.609 264 H HA 0.265 4.821 4.556 0.000 0.000 0.344 264 H C -1.941 173.272 175.328 -0.191 0.000 1.040 264 H CA -1.574 54.310 56.048 -0.273 0.000 1.216 264 H CB 2.606 32.112 29.762 -0.427 0.000 1.529 264 H HN -0.052 nan 8.280 nan 0.000 0.519 265 P HA -0.214 nan 4.420 nan 0.000 0.219 265 P C 0.937 178.209 177.300 -0.047 0.000 1.149 265 P CA 1.439 64.428 63.100 -0.185 0.000 0.835 265 P CB 0.490 32.017 31.700 -0.289 0.000 0.778 266 I N -4.384 116.234 120.570 0.080 0.000 3.739 266 I HA 0.014 4.184 4.170 0.000 0.000 0.272 266 I C 2.106 178.314 176.117 0.152 0.000 1.167 266 I CA 0.418 61.750 61.300 0.054 0.000 1.386 266 I CB -1.406 36.559 38.000 -0.057 0.000 1.490 266 I HN -0.036 nan 8.210 nan 0.000 0.452 267 Y N 3.068 123.432 120.300 0.106 0.000 2.569 267 Y HA -0.197 4.353 4.550 0.000 0.000 0.293 267 Y C 2.385 178.320 175.900 0.058 0.000 1.144 267 Y CA 0.544 58.653 58.100 0.016 0.000 1.321 267 Y CB -0.320 38.106 38.460 -0.057 0.000 0.982 267 Y HN 0.309 nan 8.280 nan 0.000 0.558 268 K N 0.518 121.043 120.400 0.209 0.000 2.281 268 K HA -0.179 4.142 4.320 0.000 0.000 0.203 268 K C 1.821 178.466 176.600 0.074 0.000 1.046 268 K CA 1.690 58.053 56.287 0.128 0.000 0.938 268 K CB -0.523 32.025 32.500 0.079 0.000 0.737 268 K HN 0.225 nan 8.250 nan 0.000 0.458 269 S N 1.635 117.376 115.700 0.068 0.000 2.436 269 S HA -0.026 4.444 4.470 0.000 0.000 0.228 269 S C 1.865 176.460 174.600 -0.008 0.000 1.014 269 S CA 0.580 58.796 58.200 0.027 0.000 0.950 269 S CB -0.589 62.629 63.200 0.030 0.000 0.784 269 S HN 0.607 nan 8.310 nan 0.000 0.504 270 I N -2.083 118.479 120.570 -0.014 0.000 3.927 270 I HA 0.649 4.820 4.170 0.000 0.000 0.332 270 I C 1.777 177.780 176.117 -0.190 0.000 1.485 270 I CA -0.191 61.045 61.300 -0.108 0.000 1.131 270 I CB -0.114 37.816 38.000 -0.117 0.000 1.092 270 I HN 0.150 nan 8.210 nan 0.000 0.410 271 A N 2.486 125.247 122.820 -0.097 0.000 1.884 271 A HA -0.294 4.026 4.320 0.000 0.000 0.219 271 A C 2.006 179.461 177.584 -0.214 0.000 1.197 271 A CA 2.539 54.515 52.037 -0.102 0.000 0.637 271 A CB -1.265 17.757 19.000 0.037 0.000 0.827 271 A HN 0.690 nan 8.150 nan 0.000 0.450 272 N N -1.017 117.567 118.700 -0.193 0.000 2.430 272 N HA -0.110 4.630 4.740 0.000 0.000 0.186 272 N C 0.900 176.070 175.510 -0.567 0.000 1.032 272 N CA 0.598 53.502 53.050 -0.243 0.000 0.893 272 N CB -0.074 38.320 38.487 -0.156 0.000 0.957 272 N HN 0.434 nan 8.380 nan 0.000 0.442 273 R N -0.018 120.047 120.500 -0.726 0.000 2.609 273 R HA 0.280 4.620 4.340 0.000 0.000 0.326 273 R C -0.663 175.101 176.300 -0.894 0.000 1.090 273 R CA -0.091 55.178 56.100 -1.384 0.000 1.072 273 R CB 0.849 30.696 30.300 -0.755 0.000 1.330 273 R HN -0.052 nan 8.270 nan 0.000 0.572 274 S N -0.777 114.548 115.700 -0.625 0.000 2.651 274 S HA 0.822 5.293 4.470 0.000 0.000 0.279 274 S C -0.409 174.005 174.600 -0.309 0.000 1.148 274 S CA -0.314 57.548 58.200 -0.564 0.000 0.837 274 S CB 2.295 64.723 63.200 -1.287 0.000 1.138 274 S HN 0.467 nan 8.310 nan 0.000 0.478 275 G N 0.485 109.155 108.800 -0.216 0.000 2.663 275 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 275 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 275 G C 0.334 175.299 174.900 0.109 0.000 1.246 275 G CA -0.149 45.000 45.100 0.081 0.000 0.795 275 G HN 0.649 nan 8.290 nan 0.000 0.627 276 T N 1.090 115.715 114.554 0.118 0.000 2.746 276 T HA 0.052 4.402 4.350 0.000 0.000 0.267 276 T C 2.920 177.659 174.700 0.066 0.000 1.039 276 T CA 2.859 65.008 62.100 0.081 0.000 1.142 276 T CB -0.457 68.456 68.868 0.075 0.000 0.866 276 T HN 1.645 nan 8.240 nan 0.000 0.444 277 A N 0.611 123.480 122.820 0.082 0.000 1.908 277 A HA -0.144 4.176 4.320 0.000 0.000 0.218 277 A C 2.117 179.745 177.584 0.073 0.000 1.181 277 A CA 1.695 53.773 52.037 0.070 0.000 0.627 277 A CB -1.025 18.024 19.000 0.080 0.000 0.818 277 A HN 0.587 nan 8.150 nan 0.000 0.445 278 Y N -0.144 120.143 120.300 -0.022 0.000 2.242 278 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 278 Y C 1.991 177.868 175.900 -0.038 0.000 1.137 278 Y CA 1.484 59.560 58.100 -0.039 0.000 1.181 278 Y CB -0.325 38.092 38.460 -0.071 0.000 0.989 278 Y HN 0.255 nan 8.280 nan 0.000 0.527 279 L N -0.405 120.775 121.223 -0.071 0.000 2.017 279 L HA -0.177 4.163 4.340 0.000 0.000 0.208 279 L C 2.334 179.113 176.870 -0.153 0.000 1.073 279 L CA 2.336 57.096 54.840 -0.134 0.000 0.745 279 L CB -1.184 40.859 42.059 -0.026 0.000 0.894 279 L HN 0.145 nan 8.230 nan 0.000 0.432 280 S N -0.438 115.209 115.700 -0.088 0.000 2.370 280 S HA -0.243 4.227 4.470 0.000 0.000 0.226 280 S C 1.988 176.523 174.600 -0.108 0.000 1.033 280 S CA 1.694 59.849 58.200 -0.075 0.000 1.011 280 S CB -0.365 62.815 63.200 -0.034 0.000 0.852 280 S HN 0.462 nan 8.310 nan 0.000 0.457 281 K N 0.635 120.952 120.400 -0.139 0.000 2.057 281 K HA -0.093 4.227 4.320 0.000 0.000 0.207 281 K C 2.077 178.567 176.600 -0.183 0.000 1.049 281 K CA 1.577 57.780 56.287 -0.141 0.000 0.931 281 K CB -0.271 32.155 32.500 -0.123 0.000 0.714 281 K HN 0.285 nan 8.250 nan 0.000 0.440 282 T N 1.782 116.143 114.554 -0.322 0.000 2.737 282 T HA -0.094 4.256 4.350 0.000 0.000 0.265 282 T C 1.778 176.379 174.700 -0.164 0.000 1.038 282 T CA 1.212 63.124 62.100 -0.313 0.000 1.144 282 T CB -0.129 68.437 68.868 -0.505 0.000 0.866 282 T HN 0.144 nan 8.240 nan 0.000 0.434 283 L N 1.695 122.831 121.223 -0.145 0.000 2.046 283 L HA -0.124 4.216 4.340 0.000 0.000 0.208 283 L C 2.814 179.652 176.870 -0.054 0.000 1.077 283 L CA 1.179 55.966 54.840 -0.088 0.000 0.747 283 L CB -0.758 41.255 42.059 -0.077 0.000 0.896 283 L HN 0.386 nan 8.230 nan 0.000 0.432 284 N N 1.090 119.753 118.700 -0.061 0.000 2.069 284 N HA -0.276 4.464 4.740 0.000 0.000 0.191 284 N C 1.890 177.392 175.510 -0.013 0.000 1.031 284 N CA 1.832 54.856 53.050 -0.044 0.000 0.852 284 N CB 0.020 38.472 38.487 -0.058 0.000 1.018 284 N HN 0.315 nan 8.380 nan 0.000 0.423 285 K N 0.643 121.049 120.400 0.010 0.000 2.002 285 K HA -0.054 4.266 4.320 0.000 0.000 0.209 285 K C 2.435 179.161 176.600 0.210 0.000 1.048 285 K CA 0.971 57.335 56.287 0.128 0.000 0.930 285 K CB -0.125 32.445 32.500 0.117 0.000 0.714 285 K HN 0.181 nan 8.250 nan 0.000 0.438 286 L N 0.826 122.106 121.223 0.095 0.000 2.042 286 L HA -0.224 4.116 4.340 0.000 0.000 0.210 286 L C 2.559 179.506 176.870 0.129 0.000 1.076 286 L CA 0.751 55.645 54.840 0.089 0.000 0.749 286 L CB -0.514 41.537 42.059 -0.014 0.000 0.893 286 L HN 0.279 nan 8.230 nan 0.000 0.432 287 L N -0.571 120.699 121.223 0.079 0.000 2.027 287 L HA -0.219 4.121 4.340 0.000 0.000 0.206 287 L C 2.529 179.436 176.870 0.062 0.000 1.074 287 L CA 1.582 56.475 54.840 0.088 0.000 0.745 287 L CB -0.400 41.678 42.059 0.032 0.000 0.898 287 L HN 0.170 nan 8.230 nan 0.000 0.433 288 M N -1.528 118.068 119.600 -0.007 0.000 2.073 288 M HA -0.298 4.182 4.480 0.000 0.000 0.258 288 M C 2.214 178.407 176.300 -0.179 0.000 1.070 288 M CA 2.212 57.425 55.300 -0.144 0.000 1.103 288 M CB -0.282 32.158 32.600 -0.266 0.000 1.321 288 M HN 0.275 nan 8.290 nan 0.000 0.405 289 F N -1.272 118.691 119.950 0.021 0.000 2.259 289 F HA -0.185 4.342 4.527 0.000 0.000 0.298 289 F C 2.455 178.298 175.800 0.071 0.000 1.088 289 F CA 1.466 59.484 58.000 0.030 0.000 1.358 289 F CB -0.741 38.270 39.000 0.019 0.000 1.040 289 F HN 0.366 nan 8.300 nan 0.000 0.505 290 H N 0.550 119.697 119.070 0.128 0.000 2.353 290 H HA -0.116 4.440 4.556 0.000 0.000 0.300 290 H C 2.075 177.421 175.328 0.030 0.000 1.090 290 H CA 1.867 57.955 56.048 0.065 0.000 1.327 290 H CB -0.390 29.395 29.762 0.038 0.000 1.383 290 H HN 0.233 nan 8.280 nan 0.000 0.508 291 I N -0.268 120.266 120.570 -0.059 0.000 2.179 291 I HA -0.242 3.928 4.170 0.000 0.000 0.242 291 I C 2.661 178.720 176.117 -0.096 0.000 1.088 291 I CA 1.386 62.603 61.300 -0.139 0.000 1.357 291 I CB -0.276 37.670 38.000 -0.089 0.000 1.051 291 I HN 0.163 nan 8.210 nan 0.000 0.409 292 R N 1.315 121.782 120.500 -0.055 0.000 2.103 292 R HA -0.254 4.086 4.340 0.000 0.000 0.242 292 R C 1.903 178.204 176.300 0.001 0.000 1.142 292 R CA 2.175 58.255 56.100 -0.034 0.000 0.960 292 R CB -0.552 29.728 30.300 -0.034 0.000 0.858 292 R HN 0.340 nan 8.270 nan 0.000 0.439 293 D N -1.655 118.767 120.400 0.037 0.000 2.117 293 D HA -0.092 4.548 4.640 0.000 0.000 0.198 293 D C 1.238 177.529 176.300 -0.015 0.000 0.982 293 D CA 1.767 55.793 54.000 0.043 0.000 0.828 293 D CB -0.097 40.767 40.800 0.107 0.000 0.967 293 D HN 0.276 nan 8.370 nan 0.000 0.464 294 T N 0.327 114.826 114.554 -0.091 0.000 3.085 294 T HA -0.013 4.337 4.350 0.000 0.000 0.263 294 T C 1.698 176.346 174.700 -0.087 0.000 1.127 294 T CA -0.073 61.955 62.100 -0.119 0.000 1.103 294 T CB -0.116 68.604 68.868 -0.247 0.000 0.921 294 T HN 0.043 nan 8.240 nan 0.000 0.510 295 L N 2.105 123.284 121.223 -0.073 0.000 2.010 295 L HA -0.109 4.231 4.340 0.000 0.000 0.219 295 L C -0.831 176.013 176.870 -0.043 0.000 1.077 295 L CA 2.301 57.107 54.840 -0.056 0.000 0.773 295 L CB -1.301 40.732 42.059 -0.044 0.000 0.892 295 L HN 0.154 nan 8.230 nan 0.000 0.436 296 P HA -0.155 nan 4.420 nan 0.000 0.214 296 P C 1.239 178.520 177.300 -0.031 0.000 1.163 296 P CA 1.640 64.725 63.100 -0.026 0.000 0.883 296 P CB -0.030 31.660 31.700 -0.016 0.000 0.788 297 D N -0.624 119.755 120.400 -0.035 0.000 2.092 297 D HA -0.173 4.467 4.640 0.000 0.000 0.193 297 D C 1.798 178.068 176.300 -0.049 0.000 0.994 297 D CA 1.097 55.074 54.000 -0.038 0.000 0.828 297 D CB -0.950 39.827 40.800 -0.038 0.000 0.963 297 D HN -0.120 nan 8.370 nan 0.000 0.450 298 L N 0.824 122.011 121.223 -0.060 0.000 2.129 298 L HA -0.139 4.201 4.340 0.000 0.000 0.212 298 L C 1.998 178.830 176.870 -0.062 0.000 1.087 298 L CA 1.795 56.594 54.840 -0.069 0.000 0.757 298 L CB -0.457 41.558 42.059 -0.075 0.000 0.896 298 L HN -0.010 nan 8.230 nan 0.000 0.434 299 K N -1.405 118.966 120.400 -0.049 0.000 2.288 299 K HA -0.039 4.281 4.320 0.000 0.000 0.201 299 K C 1.894 178.469 176.600 -0.041 0.000 1.048 299 K CA 1.145 57.408 56.287 -0.041 0.000 0.956 299 K CB -0.068 32.414 32.500 -0.030 0.000 0.746 299 K HN 0.293 nan 8.250 nan 0.000 0.461 300 V N 1.761 121.650 119.914 -0.042 0.000 2.407 300 V HA -0.184 3.936 4.120 0.000 0.000 0.245 300 V C 2.112 178.175 176.094 -0.051 0.000 1.041 300 V CA 1.454 63.731 62.300 -0.040 0.000 1.040 300 V CB -0.254 31.549 31.823 -0.034 0.000 0.671 300 V HN 0.205 nan 8.190 nan 0.000 0.455 301 K N 0.225 120.586 120.400 -0.065 0.000 1.984 301 K HA -0.077 4.243 4.320 0.000 0.000 0.209 301 K C 2.204 178.740 176.600 -0.106 0.000 1.046 301 K CA 1.197 57.432 56.287 -0.085 0.000 0.934 301 K CB -0.988 31.453 32.500 -0.099 0.000 0.717 301 K HN 0.350 nan 8.250 nan 0.000 0.438 302 V N 2.682 122.528 119.914 -0.114 0.000 2.278 302 V HA -0.309 3.811 4.120 0.000 0.000 0.251 302 V C 2.674 178.718 176.094 -0.083 0.000 1.062 302 V CA 2.477 64.701 62.300 -0.126 0.000 1.038 302 V CB -0.938 30.832 31.823 -0.088 0.000 0.646 302 V HN 0.448 nan 8.190 nan 0.000 0.447 303 S N -0.306 115.361 115.700 -0.055 0.000 2.382 303 S HA -0.243 4.227 4.470 0.000 0.000 0.228 303 S C 1.905 176.483 174.600 -0.037 0.000 1.027 303 S CA 1.510 59.690 58.200 -0.035 0.000 0.991 303 S CB -0.416 62.768 63.200 -0.027 0.000 0.823 303 S HN 0.637 nan 8.310 nan 0.000 0.469 304 K N 0.669 121.040 120.400 -0.048 0.000 2.155 304 K HA 0.139 4.459 4.320 0.000 0.000 0.203 304 K C 2.250 178.820 176.600 -0.050 0.000 1.052 304 K CA 1.227 57.488 56.287 -0.044 0.000 0.948 304 K CB -0.272 32.201 32.500 -0.046 0.000 0.728 304 K HN 0.495 nan 8.250 nan 0.000 0.448 305 M N 0.751 120.304 119.600 -0.078 0.000 2.296 305 M HA -0.064 4.416 4.480 0.000 0.000 0.265 305 M C 0.864 177.138 176.300 -0.044 0.000 1.064 305 M CA 1.427 56.673 55.300 -0.089 0.000 1.109 305 M CB 0.236 32.725 32.600 -0.185 0.000 1.396 305 M HN -0.015 nan 8.290 nan 0.000 0.430 306 L N 0.641 121.847 121.223 -0.028 0.000 2.737 306 L HA 0.303 4.643 4.340 0.000 0.000 0.236 306 L C -0.377 176.498 176.870 0.007 0.000 1.219 306 L CA -0.648 54.198 54.840 0.010 0.000 1.021 306 L CB -0.511 41.563 42.059 0.024 0.000 1.291 306 L HN 0.188 nan 8.230 nan 0.000 0.470 307 S N 0.000 115.699 115.700 -0.002 0.000 2.498 307 S HA 0.000 4.470 4.470 0.000 0.000 0.327 307 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 307 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517