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 2wqk_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTFLLVNDDG YFSPGINALR EALKSLGRVV VVAPDRNLSG VGHSLTFTEP DATA SEQUENCE LKMRKIDTDF YTVIDGTPAD CVHLGYRVIL EEKKPDLVLS GINEGPNLGE DATA SEQUENCE DITYSGTVSG AMEGRILGIP SIAFSAFGRE NIMFEEIAKV CVDIVKKVLN DATA SEQUENCE EGIPEDTYLN VNIPNLRYEE IKGIKVTRQG KRAYKERVFK YIDPYGKPFY DATA SEQUENCE WIAAEEFGWH AEEGTDYWAV LNGYVSVTPL HLDLTNYKVM KSIKYLED 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.984 177.300 -0.527 0.000 1.155 2 P CA 0.000 62.933 63.100 -0.278 0.000 0.800 2 P CB 0.000 31.558 31.700 -0.237 0.000 0.726 3 T N 0.509 114.710 114.554 -0.589 0.000 2.886 3 T HA 0.746 5.154 4.350 0.095 0.000 0.292 3 T C -1.173 173.177 174.700 -0.583 0.000 1.012 3 T CA -0.356 61.408 62.100 -0.560 0.000 0.982 3 T CB 0.599 69.337 68.868 -0.218 0.000 1.018 3 T HN 0.185 nan 8.240 nan 0.000 0.451 4 F N 2.151 122.118 119.950 0.029 0.000 2.495 4 F HA 0.655 5.239 4.527 0.095 0.000 0.327 4 F C -0.321 175.491 175.800 0.020 0.000 1.103 4 F CA -1.570 56.447 58.000 0.028 0.000 0.949 4 F CB 1.172 40.194 39.000 0.037 0.000 1.142 4 F HN 0.272 nan 8.300 nan 0.000 0.457 5 L N 4.976 126.308 121.223 0.182 0.000 2.265 5 L HA 0.623 5.020 4.340 0.095 0.000 0.289 5 L C -1.316 175.608 176.870 0.090 0.000 1.033 5 L CA -0.622 54.277 54.840 0.098 0.000 0.814 5 L CB 0.758 42.850 42.059 0.055 0.000 1.203 5 L HN 0.591 nan 8.230 nan 0.000 0.423 6 L N 7.451 128.710 121.223 0.060 0.000 2.313 6 L HA 0.795 5.192 4.340 0.095 0.000 0.283 6 L C -0.632 176.226 176.870 -0.020 0.000 1.013 6 L CA -0.362 54.497 54.840 0.033 0.000 0.816 6 L CB 1.635 43.709 42.059 0.027 0.000 1.236 6 L HN 0.523 nan 8.230 nan 0.000 0.419 7 V N 2.735 122.642 119.914 -0.010 0.000 3.155 7 V HA 0.858 5.036 4.120 0.095 0.000 0.313 7 V C -0.915 175.162 176.094 -0.029 0.000 1.162 7 V CA -0.443 61.839 62.300 -0.029 0.000 1.048 7 V CB 2.068 33.882 31.823 -0.016 0.000 1.092 7 V HN 1.072 nan 8.190 nan 0.000 0.447 8 N N -0.544 118.130 118.700 -0.044 0.000 3.277 8 N HA 0.411 5.209 4.740 0.095 0.000 0.278 8 N C -0.479 174.994 175.510 -0.061 0.000 1.544 8 N CA 0.002 53.022 53.050 -0.051 0.000 0.869 8 N CB 1.361 39.803 38.487 -0.075 0.000 1.584 8 N HN 0.630 nan 8.380 nan 0.000 0.564 9 D N -1.811 118.547 120.400 -0.070 0.000 2.449 9 D HA 0.221 4.918 4.640 0.095 0.000 0.210 9 D C -0.134 176.128 176.300 -0.062 0.000 1.094 9 D CA 0.287 54.248 54.000 -0.066 0.000 0.846 9 D CB 0.304 41.044 40.800 -0.099 0.000 1.003 9 D HN 0.432 nan 8.370 nan 0.000 0.504 10 D N -0.097 120.236 120.400 -0.112 0.000 2.348 10 D HA 0.255 4.952 4.640 0.095 0.000 0.211 10 D C 1.007 177.097 176.300 -0.350 0.000 0.998 10 D CA 0.806 54.713 54.000 -0.154 0.000 0.873 10 D CB 0.867 41.577 40.800 -0.150 0.000 0.925 10 D HN 0.270 nan 8.370 nan 0.000 0.524 11 G N 0.744 109.299 108.800 -0.410 0.000 2.576 11 G HA2 -0.200 3.817 3.960 0.095 0.000 0.686 11 G HA3 -0.200 3.817 3.960 0.095 0.000 0.686 11 G C 0.303 174.735 174.900 -0.780 0.000 1.242 11 G CA -0.368 44.302 45.100 -0.717 0.000 0.819 11 G HN 0.097 nan 8.290 nan 0.000 0.655 12 Y N -0.238 119.812 120.300 -0.416 0.000 2.403 12 Y HA 0.113 4.720 4.550 0.095 0.000 0.291 12 Y C 2.141 178.032 175.900 -0.016 0.000 1.143 12 Y CA 1.938 59.975 58.100 -0.105 0.000 1.257 12 Y CB -0.546 38.023 38.460 0.181 0.000 0.984 12 Y HN 0.838 nan 8.280 nan 0.000 0.550 13 F N -0.077 119.625 119.950 -0.414 0.000 2.797 13 F HA 0.360 4.945 4.527 0.096 0.000 0.302 13 F C 1.118 176.833 175.800 -0.143 0.000 1.130 13 F CA -0.760 57.079 58.000 -0.268 0.000 1.387 13 F CB -1.001 37.711 39.000 -0.480 0.000 1.107 13 F HN 0.018 nan 8.300 nan 0.000 0.577 14 S N 3.257 118.704 115.700 -0.422 0.000 2.562 14 S HA 0.145 4.673 4.470 0.095 0.000 0.281 14 S C -0.882 173.573 174.600 -0.242 0.000 1.333 14 S CA -1.076 56.954 58.200 -0.284 0.000 1.052 14 S CB 0.740 63.705 63.200 -0.392 0.000 0.884 14 S HN 0.053 nan 8.310 nan 0.000 0.506 15 P HA 0.004 nan 4.420 nan 0.000 0.220 15 P C 1.464 178.387 177.300 -0.628 0.000 1.148 15 P CA 1.375 64.260 63.100 -0.359 0.000 0.803 15 P CB -0.417 31.112 31.700 -0.284 0.000 0.782 16 G N 0.444 108.617 108.800 -1.046 0.000 2.402 16 G HA2 -0.203 3.814 3.960 0.095 0.000 0.216 16 G HA3 -0.203 3.814 3.960 0.095 0.000 0.216 16 G C 1.612 176.351 174.900 -0.269 0.000 1.162 16 G CA 0.237 44.850 45.100 -0.813 0.000 0.777 16 G HN 0.279 nan 8.290 nan 0.000 0.539 17 I N 0.373 120.811 120.570 -0.221 0.000 2.353 17 I HA -0.106 4.121 4.170 0.095 0.000 0.248 17 I C 2.300 178.390 176.117 -0.045 0.000 1.119 17 I CA 0.816 62.053 61.300 -0.105 0.000 1.417 17 I CB -0.038 37.900 38.000 -0.103 0.000 1.078 17 I HN 0.085 nan 8.210 nan 0.000 0.421 18 N N 1.128 119.807 118.700 -0.035 0.000 2.216 18 N HA -0.109 4.689 4.740 0.095 0.000 0.183 18 N C 1.892 177.413 175.510 0.018 0.000 1.017 18 N CA 1.394 54.473 53.050 0.048 0.000 0.861 18 N CB -0.160 38.368 38.487 0.068 0.000 0.986 18 N HN 0.408 nan 8.380 nan 0.000 0.428 19 A N 1.477 124.284 122.820 -0.021 0.000 1.908 19 A HA -0.130 4.247 4.320 0.095 0.000 0.218 19 A C 2.227 179.799 177.584 -0.020 0.000 1.181 19 A CA 1.049 53.089 52.037 0.004 0.000 0.627 19 A CB -0.697 18.338 19.000 0.059 0.000 0.818 19 A HN 0.211 nan 8.150 nan 0.000 0.445 20 L N -0.126 121.070 121.223 -0.045 0.000 2.056 20 L HA -0.086 4.311 4.340 0.095 0.000 0.207 20 L C 2.454 179.290 176.870 -0.057 0.000 1.078 20 L CA 2.321 57.106 54.840 -0.092 0.000 0.749 20 L CB -0.713 41.274 42.059 -0.121 0.000 0.901 20 L HN 0.500 nan 8.230 nan 0.000 0.433 21 R N -0.617 119.879 120.500 -0.006 0.000 2.094 21 R HA -0.191 4.207 4.340 0.095 0.000 0.239 21 R C 2.079 178.408 176.300 0.048 0.000 1.137 21 R CA 1.785 57.910 56.100 0.042 0.000 0.943 21 R CB -0.215 30.144 30.300 0.099 0.000 0.850 21 R HN 0.386 nan 8.270 nan 0.000 0.433 22 E N 0.390 120.613 120.200 0.039 0.000 2.058 22 E HA -0.186 4.221 4.350 0.095 0.000 0.194 22 E C 1.927 178.533 176.600 0.010 0.000 0.997 22 E CA 1.472 57.891 56.400 0.032 0.000 0.801 22 E CB -0.427 29.288 29.700 0.025 0.000 0.746 22 E HN 0.509 nan 8.360 nan 0.000 0.450 23 A N 1.050 123.858 122.820 -0.022 0.000 1.933 23 A HA -0.123 4.254 4.320 0.095 0.000 0.218 23 A C 2.368 179.930 177.584 -0.038 0.000 1.175 23 A CA 1.065 53.073 52.037 -0.049 0.000 0.628 23 A CB -0.672 18.272 19.000 -0.094 0.000 0.814 23 A HN 0.194 nan 8.150 nan 0.000 0.444 24 L N -0.855 120.348 121.223 -0.034 0.000 2.376 24 L HA -0.131 4.266 4.340 0.095 0.000 0.219 24 L C 2.279 179.222 176.870 0.122 0.000 1.133 24 L CA 0.964 55.799 54.840 -0.009 0.000 0.816 24 L CB -0.309 41.719 42.059 -0.052 0.000 0.933 24 L HN 0.362 nan 8.230 nan 0.000 0.449 25 K N -0.247 120.212 120.400 0.097 0.000 2.160 25 K HA -0.151 4.226 4.320 0.095 0.000 0.206 25 K C 2.116 178.775 176.600 0.099 0.000 1.047 25 K CA 1.543 57.895 56.287 0.109 0.000 0.930 25 K CB -0.177 32.367 32.500 0.073 0.000 0.720 25 K HN 0.208 nan 8.250 nan 0.000 0.450 26 S N 1.041 116.786 115.700 0.074 0.000 2.474 26 S HA -0.026 4.501 4.470 0.095 0.000 0.235 26 S C 1.651 176.306 174.600 0.092 0.000 0.997 26 S CA 0.824 59.061 58.200 0.062 0.000 0.949 26 S CB -0.047 63.172 63.200 0.032 0.000 0.766 26 S HN 0.236 nan 8.310 nan 0.000 0.517 27 L N -0.151 121.167 121.223 0.158 0.000 2.556 27 L HA 0.367 4.764 4.340 0.095 0.000 0.226 27 L C 1.224 178.249 176.870 0.259 0.000 1.089 27 L CA 0.166 55.145 54.840 0.231 0.000 0.864 27 L CB 0.068 42.303 42.059 0.293 0.000 1.067 27 L HN 0.426 nan 8.230 nan 0.000 0.477 28 G N -0.209 108.728 108.800 0.227 0.000 2.336 28 G HA2 0.143 4.161 3.960 0.095 0.000 0.286 28 G HA3 0.143 4.161 3.960 0.095 0.000 0.286 28 G C -1.643 173.243 174.900 -0.023 0.000 1.269 28 G CA -0.835 44.248 45.100 -0.029 0.000 0.873 28 G HN -0.092 nan 8.290 nan 0.000 0.494 29 R N 0.114 120.507 120.500 -0.178 0.000 2.234 29 R HA 0.562 4.959 4.340 0.095 0.000 0.324 29 R C -0.826 175.460 176.300 -0.023 0.000 1.054 29 R CA -0.307 55.751 56.100 -0.070 0.000 0.912 29 R CB 0.946 31.193 30.300 -0.087 0.000 1.030 29 R HN 0.293 nan 8.270 nan 0.000 0.455 30 V N 5.756 125.739 119.914 0.115 0.000 2.370 30 V HA 0.263 4.440 4.120 0.095 0.000 0.279 30 V C -0.180 175.981 176.094 0.111 0.000 1.029 30 V CA -0.712 61.698 62.300 0.185 0.000 0.870 30 V CB 1.552 33.494 31.823 0.197 0.000 0.984 30 V HN 0.492 nan 8.190 nan 0.000 0.451 31 V N 6.061 126.032 119.914 0.094 0.000 2.357 31 V HA 0.384 4.561 4.120 0.095 0.000 0.284 31 V C -0.019 176.090 176.094 0.026 0.000 1.018 31 V CA -0.534 61.812 62.300 0.076 0.000 0.841 31 V CB 1.759 33.624 31.823 0.069 0.000 0.991 31 V HN 0.621 nan 8.190 nan 0.000 0.437 32 V N 6.036 125.914 119.914 -0.060 0.000 2.439 32 V HA 0.519 4.696 4.120 0.095 0.000 0.282 32 V C -0.177 175.826 176.094 -0.150 0.000 1.039 32 V CA -0.360 61.794 62.300 -0.243 0.000 0.913 32 V CB 1.883 33.247 31.823 -0.765 0.000 0.983 32 V HN 0.613 nan 8.190 nan 0.000 0.460 33 V N 4.221 124.075 119.914 -0.100 0.000 2.488 33 V HA 0.875 5.052 4.120 0.095 0.000 0.293 33 V C -0.025 176.043 176.094 -0.043 0.000 1.027 33 V CA -0.290 61.993 62.300 -0.028 0.000 0.862 33 V CB 1.413 33.230 31.823 -0.009 0.000 1.008 33 V HN 1.038 nan 8.190 nan 0.000 0.428 34 A N 6.499 129.308 122.820 -0.018 0.000 2.556 34 A HA 1.045 5.422 4.320 0.095 0.000 0.294 34 A C -3.184 174.453 177.584 0.089 0.000 1.091 34 A CA -1.882 50.160 52.037 0.008 0.000 0.704 34 A CB 2.281 21.265 19.000 -0.026 0.000 1.300 34 A HN 0.553 nan 8.150 nan 0.000 0.406 35 P HA 0.112 nan 4.420 nan 0.000 0.270 35 P C -0.285 177.141 177.300 0.211 0.000 1.223 35 P CA 0.136 63.298 63.100 0.103 0.000 0.785 35 P CB 0.510 32.241 31.700 0.051 0.000 0.923 36 D N 1.315 121.873 120.400 0.264 0.000 2.328 36 D HA -0.012 4.685 4.640 0.095 0.000 0.226 36 D C 0.315 176.835 176.300 0.366 0.000 1.066 36 D CA 0.279 54.530 54.000 0.419 0.000 0.861 36 D CB 0.177 41.194 40.800 0.362 0.000 0.912 36 D HN 0.450 nan 8.370 nan 0.000 0.521 37 R N -1.565 119.074 120.500 0.232 0.000 2.728 37 R HA 0.303 4.700 4.340 0.095 0.000 0.274 37 R C -1.244 175.128 176.300 0.119 0.000 1.030 37 R CA -0.902 55.344 56.100 0.243 0.000 0.876 37 R CB 0.110 30.511 30.300 0.169 0.000 1.259 37 R HN -0.222 nan 8.270 nan 0.000 0.468 38 N N 1.548 120.331 118.700 0.138 0.000 2.411 38 N HA 0.161 4.958 4.740 0.095 0.000 0.259 38 N C -0.071 175.488 175.510 0.083 0.000 1.103 38 N CA -0.134 52.960 53.050 0.073 0.000 0.954 38 N CB 0.799 39.341 38.487 0.092 0.000 1.085 38 N HN 0.640 nan 8.380 nan 0.000 0.485 39 L N 2.382 123.656 121.223 0.085 0.000 2.818 39 L HA 0.147 4.544 4.340 0.095 0.000 0.243 39 L C 1.725 178.731 176.870 0.227 0.000 1.185 39 L CA -0.112 54.810 54.840 0.137 0.000 0.988 39 L CB 0.128 42.281 42.059 0.157 0.000 1.292 39 L HN 0.423 nan 8.230 nan 0.000 0.519 40 S N 0.859 116.661 115.700 0.170 0.000 2.383 40 S HA -0.157 4.370 4.470 0.095 0.000 0.229 40 S C 1.933 176.669 174.600 0.227 0.000 1.030 40 S CA 1.692 60.017 58.200 0.207 0.000 1.002 40 S CB -0.211 63.058 63.200 0.115 0.000 0.829 40 S HN 0.640 nan 8.310 nan 0.000 0.467 41 G N 0.814 109.689 108.800 0.124 0.000 2.985 41 G HA2 0.327 4.344 3.960 0.095 0.000 0.209 41 G HA3 0.327 4.344 3.960 0.095 0.000 0.209 41 G C 0.503 175.401 174.900 -0.004 0.000 1.165 41 G CA 0.588 45.722 45.100 0.056 0.000 0.776 41 G HN 0.476 nan 8.290 nan 0.000 0.541 42 V N -3.197 116.698 119.914 -0.031 0.000 3.165 42 V HA 0.937 5.115 4.120 0.095 0.000 0.307 42 V C 0.764 176.662 176.094 -0.325 0.000 1.281 42 V CA -0.589 61.647 62.300 -0.107 0.000 1.056 42 V CB 0.794 32.598 31.823 -0.032 0.000 1.178 42 V HN 0.126 nan 8.190 nan 0.000 0.475 43 G N -1.175 107.490 108.800 -0.225 0.000 2.527 43 G HA2 0.458 4.476 3.960 0.095 0.000 0.248 43 G HA3 0.458 4.476 3.960 0.095 0.000 0.248 43 G C -0.180 174.574 174.900 -0.243 0.000 1.231 43 G CA 0.061 45.002 45.100 -0.265 0.000 0.838 43 G HN 1.012 nan 8.290 nan 0.000 0.570 44 H N -0.302 118.793 119.070 0.043 0.000 2.923 44 H HA 0.196 4.809 4.556 0.095 0.000 0.268 44 H C 1.453 176.789 175.328 0.014 0.000 1.148 44 H CA 0.053 56.120 56.048 0.032 0.000 1.146 44 H CB 0.705 30.496 29.762 0.047 0.000 1.607 44 H HN 0.563 nan 8.280 nan 0.000 0.566 45 S N 0.837 116.591 115.700 0.089 0.000 2.608 45 S HA 0.093 4.621 4.470 0.095 0.000 0.261 45 S C 0.225 174.818 174.600 -0.012 0.000 1.314 45 S CA -0.855 57.376 58.200 0.050 0.000 0.992 45 S CB 1.148 64.378 63.200 0.050 0.000 0.935 45 S HN 0.158 nan 8.310 nan 0.000 0.564 46 L N 1.810 122.990 121.223 -0.071 0.000 2.410 46 L HA 0.298 4.695 4.340 0.095 0.000 0.273 46 L C 0.218 176.907 176.870 -0.301 0.000 1.152 46 L CA 0.772 55.453 54.840 -0.264 0.000 0.855 46 L CB 0.400 42.213 42.059 -0.409 0.000 1.129 46 L HN 0.870 nan 8.230 nan 0.000 0.463 47 T N 6.965 121.308 114.554 -0.352 0.000 2.727 47 T HA 0.231 4.638 4.350 0.095 0.000 0.298 47 T C 0.837 175.314 174.700 -0.371 0.000 0.942 47 T CA 0.271 62.236 62.100 -0.225 0.000 0.997 47 T CB -0.025 68.767 68.868 -0.126 0.000 0.917 47 T HN 0.440 nan 8.240 nan 0.000 0.487 48 F N 1.284 121.220 119.950 -0.024 0.000 2.694 48 F HA 0.101 4.685 4.527 0.094 0.000 0.292 48 F C 2.609 178.403 175.800 -0.010 0.000 1.121 48 F CA -0.115 57.873 58.000 -0.021 0.000 1.352 48 F CB 0.577 39.563 39.000 -0.023 0.000 1.107 48 F HN 0.554 nan 8.300 nan 0.000 0.597 49 T N -3.218 111.423 114.554 0.145 0.000 3.069 49 T HA 0.216 4.624 4.350 0.095 0.000 0.252 49 T C 0.285 175.016 174.700 0.053 0.000 1.053 49 T CA 0.152 62.309 62.100 0.095 0.000 0.964 49 T CB 0.166 69.080 68.868 0.077 0.000 1.005 49 T HN -0.139 nan 8.240 nan 0.000 0.532 50 E N 1.849 122.069 120.200 0.033 0.000 2.390 50 E HA 0.462 4.869 4.350 0.095 0.000 0.277 50 E C -2.893 173.710 176.600 0.006 0.000 0.939 50 E CA -1.862 54.549 56.400 0.019 0.000 0.769 50 E CB 2.194 31.902 29.700 0.014 0.000 1.251 50 E HN 0.163 nan 8.360 nan 0.000 0.450 51 P HA 0.449 nan 4.420 nan 0.000 0.276 51 P C -0.644 176.656 177.300 -0.000 0.000 1.261 51 P CA -0.497 62.604 63.100 0.002 0.000 0.800 51 P CB 0.969 32.674 31.700 0.009 0.000 1.066 52 L N 0.436 121.657 121.223 -0.002 0.000 2.409 52 L HA 0.407 4.804 4.340 0.095 0.000 0.272 52 L C 0.401 177.279 176.870 0.012 0.000 0.980 52 L CA -0.800 54.042 54.840 0.002 0.000 0.826 52 L CB 2.121 44.173 42.059 -0.011 0.000 1.268 52 L HN 0.231 nan 8.230 nan 0.000 0.407 53 K N 3.881 124.296 120.400 0.024 0.000 2.298 53 K HA 0.512 4.890 4.320 0.095 0.000 0.280 53 K C -0.658 175.967 176.600 0.042 0.000 1.032 53 K CA -0.134 56.173 56.287 0.032 0.000 0.958 53 K CB 1.611 34.134 32.500 0.038 0.000 0.978 53 K HN 0.503 nan 8.250 nan 0.000 0.472 54 M N 3.120 122.749 119.600 0.048 0.000 2.263 54 M HA 0.286 4.823 4.480 0.095 0.000 0.295 54 M C -1.281 175.085 176.300 0.112 0.000 1.028 54 M CA -0.617 54.728 55.300 0.075 0.000 0.921 54 M CB 1.674 34.302 32.600 0.046 0.000 1.601 54 M HN 0.554 nan 8.290 nan 0.000 0.440 55 R N 3.736 124.311 120.500 0.126 0.000 2.599 55 R HA 0.451 4.849 4.340 0.095 0.000 0.295 55 R C -1.242 175.107 176.300 0.081 0.000 0.963 55 R CA -0.722 55.433 56.100 0.091 0.000 0.883 55 R CB 1.823 32.141 30.300 0.030 0.000 1.171 55 R HN 0.749 nan 8.270 nan 0.000 0.450 56 K N 4.731 125.133 120.400 0.003 0.000 2.312 56 K HA 0.148 4.525 4.320 0.095 0.000 0.287 56 K C 0.491 176.944 176.600 -0.244 0.000 1.062 56 K CA -0.133 55.975 56.287 -0.298 0.000 0.934 56 K CB 0.716 33.059 32.500 -0.263 0.000 1.027 56 K HN 0.631 nan 8.250 nan 0.000 0.478 57 I N 1.979 122.382 120.570 -0.279 0.000 2.494 57 I HA 0.020 4.247 4.170 0.095 0.000 0.250 57 I C 0.638 176.605 176.117 -0.251 0.000 1.112 57 I CA 0.447 61.599 61.300 -0.247 0.000 1.438 57 I CB 0.184 38.004 38.000 -0.300 0.000 1.111 57 I HN 0.707 nan 8.210 nan 0.000 0.431 58 D N -1.356 118.895 120.400 -0.249 0.000 2.792 58 D HA 0.138 4.835 4.640 0.095 0.000 0.335 58 D C -0.909 175.296 176.300 -0.158 0.000 1.353 58 D CA -0.389 53.498 54.000 -0.188 0.000 0.839 58 D CB 1.191 41.867 40.800 -0.207 0.000 1.396 58 D HN -0.266 nan 8.370 nan 0.000 0.479 59 T N 1.779 116.286 114.554 -0.078 0.000 2.871 59 T HA 0.140 4.547 4.350 0.095 0.000 0.296 59 T C -0.376 174.346 174.700 0.037 0.000 0.998 59 T CA 0.722 62.807 62.100 -0.025 0.000 1.162 59 T CB -0.061 68.810 68.868 0.005 0.000 0.947 59 T HN 0.386 nan 8.240 nan 0.000 0.536 60 D N 0.756 121.204 120.400 0.081 0.000 2.837 60 D HA -0.198 4.500 4.640 0.095 0.000 0.230 60 D C -0.501 175.917 176.300 0.196 0.000 1.152 60 D CA 1.095 55.216 54.000 0.201 0.000 0.736 60 D CB -1.296 39.592 40.800 0.147 0.000 1.084 60 D HN 0.629 nan 8.370 nan 0.000 0.429 61 F N 0.640 120.478 119.950 -0.187 0.000 2.745 61 F HA 0.412 4.997 4.527 0.096 0.000 0.343 61 F C -1.178 174.378 175.800 -0.406 0.000 1.196 61 F CA -0.750 57.157 58.000 -0.154 0.000 1.021 61 F CB 1.039 39.960 39.000 -0.131 0.000 1.297 61 F HN -0.252 nan 8.300 nan 0.000 0.486 62 Y N 2.405 122.716 120.300 0.018 0.000 2.536 62 Y HA 0.566 5.173 4.550 0.096 0.000 0.347 62 Y C 0.063 175.925 175.900 -0.062 0.000 1.000 62 Y CA -0.969 57.131 58.100 -0.001 0.000 1.051 62 Y CB 2.532 40.979 38.460 -0.022 0.000 1.259 62 Y HN 0.388 nan 8.280 nan 0.000 0.468 63 T N 1.614 116.222 114.554 0.090 0.000 2.863 63 T HA 0.652 5.059 4.350 0.095 0.000 0.285 63 T C -1.611 173.150 174.700 0.102 0.000 1.009 63 T CA -0.579 61.560 62.100 0.065 0.000 0.989 63 T CB 0.784 69.639 68.868 -0.021 0.000 1.004 63 T HN 0.372 nan 8.240 nan 0.000 0.455 64 V N 6.259 126.233 119.914 0.101 0.000 2.347 64 V HA 0.408 4.585 4.120 0.095 0.000 0.280 64 V C 0.163 176.313 176.094 0.094 0.000 1.021 64 V CA -1.027 61.320 62.300 0.078 0.000 0.847 64 V CB 1.104 32.956 31.823 0.048 0.000 0.990 64 V HN 0.752 nan 8.190 nan 0.000 0.444 65 I N 4.524 125.145 120.570 0.086 0.000 2.505 65 I HA 0.109 4.336 4.170 0.095 0.000 0.287 65 I C 1.090 177.252 176.117 0.074 0.000 1.104 65 I CA 0.702 62.058 61.300 0.094 0.000 1.387 65 I CB -0.683 37.364 38.000 0.079 0.000 1.404 65 I HN 0.839 nan 8.210 nan 0.000 0.528 66 D N 4.538 124.989 120.400 0.085 0.000 2.837 66 D HA -0.151 4.547 4.640 0.095 0.000 0.230 66 D C 0.627 176.958 176.300 0.052 0.000 1.152 66 D CA 1.182 55.222 54.000 0.067 0.000 0.736 66 D CB -0.760 40.072 40.800 0.052 0.000 1.084 66 D HN 0.851 nan 8.370 nan 0.000 0.429 67 G N 0.353 109.186 108.800 0.055 0.000 2.339 67 G HA2 0.489 4.506 3.960 0.095 0.000 0.287 67 G HA3 0.489 4.506 3.960 0.095 0.000 0.287 67 G C 0.592 175.516 174.900 0.041 0.000 1.163 67 G CA 0.098 45.219 45.100 0.035 0.000 0.872 67 G HN 0.359 nan 8.290 nan 0.000 0.464 68 T N 1.641 116.215 114.554 0.034 0.000 2.802 68 T HA 0.232 4.639 4.350 0.095 0.000 0.305 68 T C -1.368 173.350 174.700 0.031 0.000 1.053 68 T CA -1.076 61.058 62.100 0.057 0.000 1.058 68 T CB 1.550 70.460 68.868 0.070 0.000 0.988 68 T HN 0.163 nan 8.240 nan 0.000 0.539 69 P HA -0.113 nan 4.420 nan 0.000 0.216 69 P C 1.727 179.039 177.300 0.020 0.000 1.153 69 P CA 1.733 64.832 63.100 -0.002 0.000 0.858 69 P CB -0.388 31.287 31.700 -0.041 0.000 0.789 70 A N 0.037 122.872 122.820 0.026 0.000 1.883 70 A HA -0.260 4.118 4.320 0.095 0.000 0.217 70 A C 2.044 179.661 177.584 0.055 0.000 1.186 70 A CA 2.298 54.364 52.037 0.048 0.000 0.624 70 A CB -1.518 17.474 19.000 -0.013 0.000 0.822 70 A HN 0.114 nan 8.150 nan 0.000 0.444 71 D N -0.383 120.005 120.400 -0.021 0.000 2.123 71 D HA -0.142 4.556 4.640 0.095 0.000 0.196 71 D C 2.086 178.403 176.300 0.028 0.000 0.992 71 D CA 1.558 55.535 54.000 -0.038 0.000 0.833 71 D CB -0.731 40.040 40.800 -0.048 0.000 0.954 71 D HN 0.470 nan 8.370 nan 0.000 0.455 72 C N 0.319 119.637 119.300 0.029 0.000 2.429 72 C HA -0.074 4.443 4.460 0.095 0.000 0.277 72 C C 2.983 177.994 174.990 0.035 0.000 1.262 72 C CA 0.166 59.198 59.018 0.024 0.000 1.733 72 C CB -0.828 26.920 27.740 0.013 0.000 2.010 72 C HN 0.172 nan 8.230 nan 0.000 0.483 73 V N 0.132 120.079 119.914 0.056 0.000 2.295 73 V HA -0.244 3.933 4.120 0.095 0.000 0.246 73 V C 2.390 178.504 176.094 0.033 0.000 1.049 73 V CA 1.995 64.312 62.300 0.028 0.000 1.024 73 V CB -0.925 30.897 31.823 -0.001 0.000 0.648 73 V HN 0.642 nan 8.190 nan 0.000 0.447 74 H N -0.602 118.471 119.070 0.004 0.000 2.357 74 H HA -0.020 4.592 4.556 0.094 0.000 0.301 74 H C 2.359 177.707 175.328 0.033 0.000 1.082 74 H CA 1.618 57.689 56.048 0.039 0.000 1.342 74 H CB 0.047 29.803 29.762 -0.010 0.000 1.389 74 H HN 0.326 nan 8.280 nan 0.000 0.511 75 L N -0.106 121.174 121.223 0.095 0.000 2.093 75 L HA -0.063 4.335 4.340 0.095 0.000 0.208 75 L C 2.880 179.728 176.870 -0.037 0.000 1.085 75 L CA 0.868 55.711 54.840 0.006 0.000 0.755 75 L CB -0.594 41.451 42.059 -0.023 0.000 0.904 75 L HN 0.286 nan 8.230 nan 0.000 0.435 76 G N -0.682 108.108 108.800 -0.017 0.000 2.446 76 G HA2 -0.362 3.655 3.960 0.095 0.000 0.217 76 G HA3 -0.362 3.655 3.960 0.095 0.000 0.217 76 G C 1.481 176.385 174.900 0.008 0.000 1.168 76 G CA 0.950 46.028 45.100 -0.038 0.000 0.771 76 G HN 0.337 nan 8.290 nan 0.000 0.551 77 Y N 1.415 121.659 120.300 -0.093 0.000 2.153 77 Y HA 0.076 4.684 4.550 0.098 0.000 0.289 77 Y C 2.942 178.795 175.900 -0.079 0.000 1.127 77 Y CA 1.538 59.582 58.100 -0.093 0.000 1.131 77 Y CB -0.231 38.152 38.460 -0.128 0.000 0.995 77 Y HN 0.072 nan 8.280 nan 0.000 0.505 78 R N -0.894 119.484 120.500 -0.204 0.000 2.093 78 R HA -0.012 4.385 4.340 0.095 0.000 0.224 78 R C 2.023 178.196 176.300 -0.212 0.000 1.101 78 R CA 1.435 57.352 56.100 -0.305 0.000 0.979 78 R CB -0.240 29.984 30.300 -0.127 0.000 0.877 78 R HN 0.279 nan 8.270 nan 0.000 0.441 79 V N 0.626 120.449 119.914 -0.152 0.000 2.490 79 V HA -0.084 4.094 4.120 0.095 0.000 0.238 79 V C 2.165 178.153 176.094 -0.177 0.000 1.056 79 V CA 0.857 63.069 62.300 -0.147 0.000 1.075 79 V CB -0.201 31.543 31.823 -0.133 0.000 0.746 79 V HN 0.098 nan 8.190 nan 0.000 0.479 80 I N 0.390 120.830 120.570 -0.216 0.000 2.202 80 I HA -0.112 4.116 4.170 0.095 0.000 0.242 80 I C 2.128 178.157 176.117 -0.146 0.000 1.091 80 I CA 1.852 62.996 61.300 -0.260 0.000 1.368 80 I CB -0.920 36.854 38.000 -0.376 0.000 1.058 80 I HN 0.243 nan 8.210 nan 0.000 0.410 81 L N 0.148 121.301 121.223 -0.117 0.000 2.591 81 L HA 0.079 4.476 4.340 0.095 0.000 0.228 81 L C 0.314 177.107 176.870 -0.127 0.000 1.133 81 L CA 0.147 54.938 54.840 -0.082 0.000 0.880 81 L CB -0.459 41.592 42.059 -0.013 0.000 1.033 81 L HN 0.302 nan 8.230 nan 0.000 0.450 82 E N 0.515 120.612 120.200 -0.171 0.000 2.440 82 E HA -0.291 4.116 4.350 0.095 0.000 0.246 82 E C -0.007 176.446 176.600 -0.246 0.000 1.165 82 E CA 0.558 56.852 56.400 -0.177 0.000 0.726 82 E CB -1.383 28.252 29.700 -0.108 0.000 1.271 82 E HN 0.553 nan 8.360 nan 0.000 0.397 83 E N -1.622 118.298 120.200 -0.467 0.000 3.286 83 E HA -0.261 4.146 4.350 0.095 0.000 0.292 83 E C 0.210 176.639 176.600 -0.286 0.000 0.928 83 E CA 1.181 57.154 56.400 -0.710 0.000 0.982 83 E CB -0.609 28.825 29.700 -0.443 0.000 1.500 83 E HN 0.370 nan 8.360 nan 0.000 0.441 84 K N 1.858 122.185 120.400 -0.122 0.000 2.253 84 K HA 0.204 4.581 4.320 0.095 0.000 0.277 84 K C -0.290 176.413 176.600 0.173 0.000 1.053 84 K CA -0.402 55.903 56.287 0.031 0.000 0.892 84 K CB 0.639 33.136 32.500 -0.006 0.000 1.102 84 K HN -0.085 nan 8.250 nan 0.000 0.469 85 K N 5.696 126.242 120.400 0.243 0.000 2.451 85 K HA 0.063 4.440 4.320 0.095 0.000 0.280 85 K C -1.958 174.691 176.600 0.081 0.000 1.020 85 K CA -1.160 55.241 56.287 0.191 0.000 1.008 85 K CB 0.335 32.876 32.500 0.067 0.000 0.917 85 K HN 0.542 nan 8.250 nan 0.000 0.478 86 P HA 0.029 nan 4.420 nan 0.000 0.275 86 P C -0.217 177.094 177.300 0.018 0.000 1.266 86 P CA -0.278 62.834 63.100 0.020 0.000 0.793 86 P CB 0.717 32.438 31.700 0.035 0.000 1.074 87 D N -0.705 119.702 120.400 0.012 0.000 2.144 87 D HA 0.012 4.709 4.640 0.095 0.000 0.200 87 D C 0.564 176.938 176.300 0.122 0.000 0.978 87 D CA 1.379 55.415 54.000 0.060 0.000 0.833 87 D CB 0.222 41.059 40.800 0.060 0.000 0.961 87 D HN 0.250 nan 8.370 nan 0.000 0.470 88 L N 0.126 121.467 121.223 0.196 0.000 2.466 88 L HA 0.329 4.726 4.340 0.095 0.000 0.258 88 L C -0.908 176.051 176.870 0.149 0.000 0.973 88 L CA -0.810 54.136 54.840 0.178 0.000 0.826 88 L CB 3.206 45.404 42.059 0.232 0.000 1.372 88 L HN -0.359 nan 8.230 nan 0.000 0.409 89 V N 3.370 123.322 119.914 0.062 0.000 2.394 89 V HA 0.513 4.691 4.120 0.095 0.000 0.282 89 V C -0.224 175.895 176.094 0.043 0.000 1.031 89 V CA -0.341 61.981 62.300 0.038 0.000 0.881 89 V CB 1.674 33.476 31.823 -0.036 0.000 0.982 89 V HN 0.436 nan 8.190 nan 0.000 0.451 90 L N 3.731 124.996 121.223 0.070 0.000 2.362 90 L HA 0.701 5.098 4.340 0.095 0.000 0.271 90 L C -0.232 176.690 176.870 0.087 0.000 1.002 90 L CA -0.313 54.586 54.840 0.099 0.000 0.818 90 L CB 2.222 44.380 42.059 0.163 0.000 1.298 90 L HN 0.616 nan 8.230 nan 0.000 0.420 91 S N 1.124 116.880 115.700 0.094 0.000 2.647 91 S HA 0.915 5.442 4.470 0.095 0.000 0.300 91 S C -0.304 174.378 174.600 0.136 0.000 1.129 91 S CA 0.275 58.517 58.200 0.070 0.000 1.029 91 S CB 1.426 64.635 63.200 0.015 0.000 1.007 91 S HN 1.067 nan 8.310 nan 0.000 0.484 92 G N 3.502 112.368 108.800 0.111 0.000 2.293 92 G HA2 0.064 4.081 3.960 0.095 0.000 0.282 92 G HA3 0.064 4.081 3.960 0.095 0.000 0.282 92 G C -1.387 173.555 174.900 0.069 0.000 1.299 92 G CA -0.744 44.435 45.100 0.131 0.000 1.018 92 G HN 0.817 nan 8.290 nan 0.000 0.478 93 I N 1.580 122.189 120.570 0.064 0.000 2.452 93 I HA 0.168 4.396 4.170 0.095 0.000 0.287 93 I C 0.732 176.941 176.117 0.154 0.000 1.079 93 I CA -0.432 60.969 61.300 0.167 0.000 1.387 93 I CB 0.883 39.027 38.000 0.240 0.000 1.404 93 I HN 0.487 nan 8.210 nan 0.000 0.522 94 N N 4.977 123.784 118.700 0.178 0.000 2.454 94 N HA -0.063 4.735 4.740 0.095 0.000 0.254 94 N C 0.122 175.783 175.510 0.252 0.000 1.228 94 N CA 0.221 53.361 53.050 0.149 0.000 0.900 94 N CB 0.650 39.211 38.487 0.124 0.000 1.089 94 N HN 0.382 nan 8.380 nan 0.000 0.449 95 E N 1.785 122.108 120.200 0.205 0.000 1.852 95 E HA 0.327 4.735 4.350 0.095 0.000 0.276 95 E C -0.225 176.477 176.600 0.169 0.000 1.163 95 E CA 0.023 56.595 56.400 0.287 0.000 1.117 95 E CB -0.826 29.000 29.700 0.208 0.000 1.124 95 E HN 0.753 nan 8.360 nan 0.000 0.458 96 G N 3.417 112.310 108.800 0.153 0.000 2.362 96 G HA2 -0.087 3.931 3.960 0.095 0.000 0.656 96 G HA3 -0.087 3.931 3.960 0.095 0.000 0.656 96 G C -3.116 171.867 174.900 0.139 0.000 1.376 96 G CA -1.070 44.090 45.100 0.100 0.000 0.971 96 G HN 0.138 nan 8.290 nan 0.000 0.636 97 P HA 0.326 nan 4.420 nan 0.000 0.276 97 P C -0.824 176.577 177.300 0.169 0.000 1.252 97 P CA -0.510 62.723 63.100 0.221 0.000 0.802 97 P CB 0.880 32.813 31.700 0.388 0.000 1.035 98 N N 1.669 120.446 118.700 0.129 0.000 2.716 98 N HA 0.345 5.142 4.740 0.095 0.000 0.253 98 N C -0.823 174.702 175.510 0.024 0.000 1.170 98 N CA -0.139 52.968 53.050 0.096 0.000 0.807 98 N CB 0.623 39.160 38.487 0.083 0.000 1.183 98 N HN 0.344 nan 8.380 nan 0.000 0.524 99 L N -0.135 121.082 121.223 -0.011 0.000 2.341 99 L HA 0.700 5.098 4.340 0.095 0.000 0.267 99 L C 1.316 178.088 176.870 -0.163 0.000 1.009 99 L CA -0.566 54.126 54.840 -0.247 0.000 0.819 99 L CB 1.744 43.421 42.059 -0.637 0.000 1.323 99 L HN 0.536 nan 8.230 nan 0.000 0.425 100 G N 1.124 109.794 108.800 -0.217 0.000 2.582 100 G HA2 -0.324 3.693 3.960 0.095 0.000 0.288 100 G HA3 -0.324 3.693 3.960 0.095 0.000 0.288 100 G C 0.544 175.521 174.900 0.129 0.000 1.247 100 G CA 0.685 45.832 45.100 0.078 0.000 0.972 100 G HN 0.758 nan 8.290 nan 0.000 0.557 101 E N 0.666 120.990 120.200 0.207 0.000 2.347 101 E HA 0.016 4.423 4.350 0.095 0.000 0.196 101 E C 1.670 178.379 176.600 0.182 0.000 1.008 101 E CA 0.776 57.270 56.400 0.157 0.000 0.852 101 E CB -0.024 29.768 29.700 0.153 0.000 0.783 101 E HN 0.466 nan 8.360 nan 0.000 0.505 102 D N 0.448 121.006 120.400 0.263 0.000 2.371 102 D HA -0.073 4.625 4.640 0.095 0.000 0.221 102 D C 1.630 178.062 176.300 0.221 0.000 0.986 102 D CA 0.460 54.660 54.000 0.332 0.000 0.899 102 D CB 0.068 41.087 40.800 0.364 0.000 0.902 102 D HN 0.287 nan 8.370 nan 0.000 0.530 103 I N 1.376 122.014 120.570 0.114 0.000 2.264 103 I HA -0.273 3.954 4.170 0.095 0.000 0.248 103 I C 2.503 178.641 176.117 0.036 0.000 1.111 103 I CA 1.462 62.802 61.300 0.067 0.000 1.382 103 I CB -0.441 37.573 38.000 0.024 0.000 1.060 103 I HN 0.079 nan 8.210 nan 0.000 0.418 104 T N -2.177 112.332 114.554 -0.075 0.000 3.007 104 T HA -0.169 4.238 4.350 0.095 0.000 0.270 104 T C 1.319 175.898 174.700 -0.203 0.000 1.107 104 T CA 1.031 63.017 62.100 -0.190 0.000 1.118 104 T CB -0.458 68.213 68.868 -0.329 0.000 0.889 104 T HN 0.315 nan 8.240 nan 0.000 0.506 105 Y N 1.468 121.849 120.300 0.135 0.000 2.457 105 Y HA 0.485 5.095 4.550 0.100 0.000 0.263 105 Y C 1.471 177.509 175.900 0.230 0.000 1.164 105 Y CA -0.998 57.204 58.100 0.170 0.000 1.274 105 Y CB 0.004 38.551 38.460 0.146 0.000 1.097 105 Y HN 0.191 nan 8.280 nan 0.000 0.523 106 S N 0.320 116.168 115.700 0.247 0.000 2.489 106 S HA 0.354 4.881 4.470 0.095 0.000 0.277 106 S C 1.514 176.067 174.600 -0.079 0.000 1.230 106 S CA 0.003 58.277 58.200 0.123 0.000 1.053 106 S CB 1.006 64.261 63.200 0.091 0.000 0.955 106 S HN 0.535 nan 8.310 nan 0.000 0.488 107 G N 3.521 112.032 108.800 -0.483 0.000 2.408 107 G HA2 -0.126 3.892 3.960 0.095 0.000 0.217 107 G HA3 -0.126 3.892 3.960 0.095 0.000 0.217 107 G C 1.263 176.003 174.900 -0.267 0.000 1.150 107 G CA 1.159 45.792 45.100 -0.779 0.000 0.776 107 G HN 0.720 nan 8.290 nan 0.000 0.542 108 T N 1.011 115.480 114.554 -0.142 0.000 2.708 108 T HA -0.120 4.287 4.350 0.095 0.000 0.266 108 T C 2.562 177.252 174.700 -0.017 0.000 1.037 108 T CA 1.322 63.393 62.100 -0.049 0.000 1.146 108 T CB -0.290 68.582 68.868 0.006 0.000 0.865 108 T HN 0.065 nan 8.240 nan 0.000 0.435 109 V N 2.363 122.283 119.914 0.011 0.000 2.343 109 V HA -0.177 4.000 4.120 0.095 0.000 0.247 109 V C 2.841 178.970 176.094 0.057 0.000 1.051 109 V CA 1.985 64.330 62.300 0.075 0.000 1.036 109 V CB -1.027 30.860 31.823 0.107 0.000 0.654 109 V HN 0.673 nan 8.190 nan 0.000 0.451 110 S N 0.946 116.648 115.700 0.004 0.000 2.399 110 S HA -0.097 4.431 4.470 0.095 0.000 0.231 110 S C 2.093 176.661 174.600 -0.054 0.000 1.022 110 S CA 1.344 59.533 58.200 -0.018 0.000 0.983 110 S CB -0.848 62.359 63.200 0.011 0.000 0.803 110 S HN 0.540 nan 8.310 nan 0.000 0.480 111 G N 1.679 110.449 108.800 -0.050 0.000 2.446 111 G HA2 0.015 4.032 3.960 0.095 0.000 0.217 111 G HA3 0.015 4.032 3.960 0.095 0.000 0.217 111 G C 1.704 176.557 174.900 -0.078 0.000 1.168 111 G CA 0.908 45.981 45.100 -0.046 0.000 0.771 111 G HN 0.800 nan 8.290 nan 0.000 0.551 112 A N 0.422 123.195 122.820 -0.077 0.000 1.902 112 A HA 0.037 4.415 4.320 0.095 0.000 0.217 112 A C 2.343 179.706 177.584 -0.369 0.000 1.181 112 A CA 1.875 53.845 52.037 -0.111 0.000 0.623 112 A CB -0.422 18.596 19.000 0.030 0.000 0.818 112 A HN 0.404 nan 8.150 nan 0.000 0.443 113 M N -0.621 118.638 119.600 -0.568 0.000 2.080 113 M HA -0.198 4.339 4.480 0.095 0.000 0.260 113 M C 1.863 177.913 176.300 -0.416 0.000 1.068 113 M CA 2.015 56.791 55.300 -0.873 0.000 1.109 113 M CB -0.294 31.988 32.600 -0.530 0.000 1.342 113 M HN 0.383 nan 8.290 nan 0.000 0.405 114 E N -0.019 120.056 120.200 -0.209 0.000 2.077 114 E HA -0.134 4.273 4.350 0.095 0.000 0.193 114 E C 1.981 178.481 176.600 -0.167 0.000 0.989 114 E CA 1.485 57.839 56.400 -0.077 0.000 0.800 114 E CB -0.709 29.032 29.700 0.069 0.000 0.746 114 E HN 0.729 nan 8.360 nan 0.000 0.452 115 G N 1.493 110.178 108.800 -0.191 0.000 2.446 115 G HA2 -0.328 3.689 3.960 0.095 0.000 0.217 115 G HA3 -0.328 3.689 3.960 0.095 0.000 0.217 115 G C 1.790 176.563 174.900 -0.211 0.000 1.168 115 G CA 1.024 45.999 45.100 -0.209 0.000 0.771 115 G HN 0.167 nan 8.290 nan 0.000 0.551 116 R N 0.673 121.044 120.500 -0.215 0.000 2.115 116 R HA 0.144 4.542 4.340 0.095 0.000 0.230 116 R C 2.458 178.679 176.300 -0.132 0.000 1.111 116 R CA 0.894 56.899 56.100 -0.159 0.000 0.976 116 R CB -0.739 29.462 30.300 -0.165 0.000 0.870 116 R HN 0.450 nan 8.270 nan 0.000 0.445 117 I N 0.111 120.594 120.570 -0.145 0.000 2.286 117 I HA -0.258 3.969 4.170 0.095 0.000 0.248 117 I C 1.566 177.626 176.117 -0.094 0.000 1.115 117 I CA 1.147 62.400 61.300 -0.077 0.000 1.392 117 I CB -0.133 37.852 38.000 -0.026 0.000 1.065 117 I HN 0.139 nan 8.210 nan 0.000 0.418 118 L N 0.380 121.491 121.223 -0.187 0.000 2.610 118 L HA 0.101 4.498 4.340 0.095 0.000 0.232 118 L C 1.361 178.080 176.870 -0.253 0.000 1.149 118 L CA 0.552 55.225 54.840 -0.278 0.000 0.872 118 L CB -0.412 41.324 42.059 -0.538 0.000 0.992 118 L HN 0.518 nan 8.230 nan 0.000 0.447 119 G N 0.900 109.601 108.800 -0.164 0.000 2.132 119 G HA2 -0.252 3.765 3.960 0.095 0.000 0.228 119 G HA3 -0.252 3.765 3.960 0.095 0.000 0.228 119 G C -0.063 174.766 174.900 -0.118 0.000 1.000 119 G CA -0.249 44.784 45.100 -0.113 0.000 0.693 119 G HN 0.291 nan 8.290 nan 0.000 0.515 120 I N 0.769 121.252 120.570 -0.145 0.000 2.433 120 I HA 0.389 4.616 4.170 0.095 0.000 0.292 120 I C -2.245 173.835 176.117 -0.062 0.000 1.001 120 I CA -2.859 58.373 61.300 -0.112 0.000 1.119 120 I CB 2.339 40.241 38.000 -0.164 0.000 1.289 120 I HN -0.190 nan 8.210 nan 0.000 0.438 121 P HA 0.129 nan 4.420 nan 0.000 0.266 121 P C -1.001 176.304 177.300 0.010 0.000 1.195 121 P CA 0.050 63.155 63.100 0.009 0.000 0.768 121 P CB 0.636 32.352 31.700 0.026 0.000 0.838 122 S N 1.943 117.655 115.700 0.020 0.000 2.541 122 S HA 0.702 5.229 4.470 0.095 0.000 0.271 122 S C -0.664 173.940 174.600 0.007 0.000 1.133 122 S CA -0.539 57.665 58.200 0.006 0.000 0.876 122 S CB 1.071 64.249 63.200 -0.038 0.000 1.105 122 S HN 0.248 nan 8.310 nan 0.000 0.470 123 I N 1.250 121.777 120.570 -0.072 0.000 2.607 123 I HA 0.644 4.871 4.170 0.095 0.000 0.290 123 I C -0.483 175.427 176.117 -0.345 0.000 1.129 123 I CA -0.910 60.236 61.300 -0.257 0.000 1.042 123 I CB 2.006 39.733 38.000 -0.455 0.000 1.242 123 I HN 0.728 nan 8.210 nan 0.000 0.421 124 A N 5.712 128.327 122.820 -0.342 0.000 2.305 124 A HA 0.886 5.263 4.320 0.095 0.000 0.322 124 A C -1.312 176.022 177.584 -0.417 0.000 1.187 124 A CA -0.198 51.697 52.037 -0.238 0.000 0.825 124 A CB 0.487 19.455 19.000 -0.053 0.000 1.164 124 A HN 0.502 nan 8.150 nan 0.000 0.498 125 F N 0.975 120.948 119.950 0.038 0.000 2.529 125 F HA 0.600 5.187 4.527 0.099 0.000 0.320 125 F C 0.453 176.294 175.800 0.070 0.000 1.118 125 F CA -0.121 57.908 58.000 0.049 0.000 0.915 125 F CB 2.668 41.694 39.000 0.044 0.000 1.161 125 F HN 0.447 nan 8.300 nan 0.000 0.445 126 S N 1.300 117.154 115.700 0.257 0.000 2.541 126 S HA 0.807 5.334 4.470 0.095 0.000 0.280 126 S C -0.816 173.910 174.600 0.211 0.000 1.112 126 S CA -0.853 57.472 58.200 0.209 0.000 0.925 126 S CB 1.925 65.218 63.200 0.154 0.000 1.067 126 S HN 0.743 nan 8.310 nan 0.000 0.479 127 A N 1.841 124.781 122.820 0.200 0.000 2.320 127 A HA 0.617 4.994 4.320 0.095 0.000 0.287 127 A C -0.664 177.017 177.584 0.161 0.000 1.181 127 A CA -0.334 51.783 52.037 0.134 0.000 0.831 127 A CB -0.300 18.701 19.000 0.003 0.000 1.102 127 A HN 0.746 nan 8.150 nan 0.000 0.513 128 F N 3.771 123.736 119.950 0.025 0.000 2.451 128 F HA 0.550 5.135 4.527 0.098 0.000 0.356 128 F C 0.616 176.414 175.800 -0.003 0.000 1.178 128 F CA 0.312 58.334 58.000 0.035 0.000 1.210 128 F CB -0.071 38.970 39.000 0.068 0.000 1.504 128 F HN 0.715 nan 8.300 nan 0.000 0.598 129 G N 4.601 113.219 108.800 -0.305 0.000 2.523 129 G HA2 0.355 4.372 3.960 0.095 0.000 0.291 129 G HA3 0.355 4.372 3.960 0.095 0.000 0.291 129 G C -0.531 174.220 174.900 -0.249 0.000 1.450 129 G CA -0.840 44.058 45.100 -0.336 0.000 0.790 129 G HN 0.426 nan 8.290 nan 0.000 0.496 130 R N -0.606 119.765 120.500 -0.215 0.000 2.191 130 R HA 0.303 4.700 4.340 0.095 0.000 0.187 130 R C 0.320 176.566 176.300 -0.090 0.000 1.078 130 R CA 0.242 56.259 56.100 -0.139 0.000 1.139 130 R CB 0.603 30.812 30.300 -0.151 0.000 1.120 130 R HN 0.538 nan 8.270 nan 0.000 0.536 131 E N 1.351 121.492 120.200 -0.098 0.000 2.207 131 E HA 0.244 4.652 4.350 0.095 0.000 0.270 131 E C -0.980 175.574 176.600 -0.076 0.000 0.927 131 E CA -0.778 55.584 56.400 -0.064 0.000 0.799 131 E CB 1.318 30.985 29.700 -0.055 0.000 1.172 131 E HN 0.123 nan 8.360 nan 0.000 0.404 132 N N 1.493 120.165 118.700 -0.048 0.000 2.705 132 N HA -0.209 4.588 4.740 0.095 0.000 0.255 132 N C -0.776 174.667 175.510 -0.112 0.000 1.008 132 N CA 0.821 53.841 53.050 -0.050 0.000 0.742 132 N CB -1.379 37.083 38.487 -0.043 0.000 0.906 132 N HN 0.506 nan 8.380 nan 0.000 0.541 133 I N 0.645 121.105 120.570 -0.183 0.000 2.471 133 I HA 0.007 4.235 4.170 0.095 0.000 0.286 133 I C 1.401 177.257 176.117 -0.435 0.000 1.079 133 I CA 0.174 61.221 61.300 -0.422 0.000 1.398 133 I CB 0.395 37.916 38.000 -0.797 0.000 1.403 133 I HN 0.029 nan 8.210 nan 0.000 0.530 134 M N 6.661 126.066 119.600 -0.325 0.000 3.422 134 M HA 0.152 4.689 4.480 0.095 0.000 0.248 134 M C 0.391 176.602 176.300 -0.148 0.000 1.433 134 M CA -0.092 55.112 55.300 -0.160 0.000 1.592 134 M CB -0.162 32.390 32.600 -0.081 0.000 1.078 134 M HN 0.541 nan 8.290 nan 0.000 0.578 135 F N 0.540 120.492 119.950 0.003 0.000 2.202 135 F HA -0.189 4.395 4.527 0.095 0.000 0.301 135 F C 2.062 177.848 175.800 -0.022 0.000 1.082 135 F CA 1.531 59.528 58.000 -0.006 0.000 1.313 135 F CB -0.285 38.713 39.000 -0.003 0.000 1.024 135 F HN 0.482 nan 8.300 nan 0.000 0.495 136 E N -0.199 120.088 120.200 0.146 0.000 2.150 136 E HA -0.156 4.252 4.350 0.095 0.000 0.193 136 E C 2.095 178.697 176.600 0.004 0.000 0.985 136 E CA 0.934 57.368 56.400 0.057 0.000 0.814 136 E CB -0.150 29.574 29.700 0.039 0.000 0.752 136 E HN 0.391 nan 8.360 nan 0.000 0.466 137 E N 0.836 121.042 120.200 0.010 0.000 2.072 137 E HA -0.144 4.263 4.350 0.095 0.000 0.191 137 E C 2.202 178.815 176.600 0.022 0.000 0.985 137 E CA 0.728 57.136 56.400 0.013 0.000 0.801 137 E CB -0.177 29.546 29.700 0.038 0.000 0.750 137 E HN 0.344 nan 8.360 nan 0.000 0.452 138 I N 1.300 121.882 120.570 0.019 0.000 2.286 138 I HA -0.255 3.972 4.170 0.095 0.000 0.248 138 I C 2.453 178.559 176.117 -0.017 0.000 1.115 138 I CA 1.036 62.352 61.300 0.027 0.000 1.392 138 I CB -0.317 37.697 38.000 0.023 0.000 1.065 138 I HN -0.006 nan 8.210 nan 0.000 0.418 139 A N 0.784 123.579 122.820 -0.041 0.000 1.972 139 A HA -0.226 4.151 4.320 0.095 0.000 0.219 139 A C 2.265 179.750 177.584 -0.165 0.000 1.169 139 A CA 1.552 53.515 52.037 -0.123 0.000 0.635 139 A CB -0.418 18.529 19.000 -0.088 0.000 0.810 139 A HN 0.357 nan 8.150 nan 0.000 0.446 140 K N -0.826 119.467 120.400 -0.179 0.000 2.057 140 K HA -0.081 4.296 4.320 0.095 0.000 0.207 140 K C 1.815 178.314 176.600 -0.167 0.000 1.049 140 K CA 1.379 57.469 56.287 -0.328 0.000 0.931 140 K CB -0.419 31.616 32.500 -0.774 0.000 0.714 140 K HN 0.280 nan 8.250 nan 0.000 0.440 141 V N 0.837 120.776 119.914 0.042 0.000 2.591 141 V HA -0.216 3.962 4.120 0.095 0.000 0.249 141 V C 2.020 178.133 176.094 0.032 0.000 1.053 141 V CA 1.395 63.797 62.300 0.170 0.000 1.068 141 V CB -0.246 31.724 31.823 0.245 0.000 0.689 141 V HN 0.453 nan 8.190 nan 0.000 0.462 142 C N -0.631 118.591 119.300 -0.130 0.000 2.413 142 C HA -0.128 4.389 4.460 0.095 0.000 0.276 142 C C 2.612 177.458 174.990 -0.240 0.000 1.248 142 C CA 1.269 60.054 59.018 -0.387 0.000 1.742 142 C CB -1.069 26.078 27.740 -0.988 0.000 2.017 142 C HN 0.473 nan 8.230 nan 0.000 0.481 143 V N 1.211 121.005 119.914 -0.199 0.000 2.427 143 V HA -0.181 3.996 4.120 0.095 0.000 0.248 143 V C 2.099 178.167 176.094 -0.044 0.000 1.051 143 V CA 2.112 64.329 62.300 -0.137 0.000 1.048 143 V CB -0.726 31.017 31.823 -0.134 0.000 0.666 143 V HN 0.474 nan 8.190 nan 0.000 0.456 144 D N 0.291 120.692 120.400 0.001 0.000 2.123 144 D HA -0.148 4.549 4.640 0.095 0.000 0.196 144 D C 2.061 178.402 176.300 0.068 0.000 0.992 144 D CA 1.463 55.499 54.000 0.060 0.000 0.833 144 D CB -0.184 40.691 40.800 0.126 0.000 0.954 144 D HN 0.401 nan 8.370 nan 0.000 0.455 145 I N 0.315 120.938 120.570 0.089 0.000 2.202 145 I HA -0.217 4.010 4.170 0.095 0.000 0.242 145 I C 2.430 178.607 176.117 0.101 0.000 1.091 145 I CA 0.538 61.911 61.300 0.121 0.000 1.368 145 I CB -0.159 37.969 38.000 0.214 0.000 1.058 145 I HN -0.114 nan 8.210 nan 0.000 0.410 146 V N 1.040 121.003 119.914 0.082 0.000 2.332 146 V HA -0.338 3.840 4.120 0.095 0.000 0.248 146 V C 2.532 178.646 176.094 0.034 0.000 1.055 146 V CA 2.008 64.324 62.300 0.027 0.000 1.038 146 V CB -0.732 31.017 31.823 -0.123 0.000 0.651 146 V HN 0.418 nan 8.190 nan 0.000 0.450 147 K N 0.143 120.562 120.400 0.032 0.000 2.063 147 K HA -0.233 4.145 4.320 0.095 0.000 0.208 147 K C 2.243 178.879 176.600 0.060 0.000 1.048 147 K CA 1.700 58.020 56.287 0.054 0.000 0.928 147 K CB -0.115 32.413 32.500 0.047 0.000 0.713 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 K N 0.030 120.464 120.400 0.057 0.000 2.057 148 K HA -0.086 4.292 4.320 0.095 0.000 0.206 148 K C 2.005 178.636 176.600 0.052 0.000 1.050 148 K CA 1.258 57.577 56.287 0.053 0.000 0.935 148 K CB 0.004 32.535 32.500 0.052 0.000 0.715 148 K HN -0.009 nan 8.250 nan 0.000 0.439 149 V N 1.921 121.869 119.914 0.057 0.000 2.427 149 V HA -0.205 3.972 4.120 0.095 0.000 0.248 149 V C 2.157 178.290 176.094 0.064 0.000 1.051 149 V CA 1.448 63.780 62.300 0.054 0.000 1.048 149 V CB -0.375 31.481 31.823 0.055 0.000 0.666 149 V HN 0.278 nan 8.190 nan 0.000 0.456 150 L N 0.415 121.688 121.223 0.082 0.000 2.131 150 L HA -0.185 4.212 4.340 0.095 0.000 0.210 150 L C 2.385 179.297 176.870 0.069 0.000 1.092 150 L CA 1.804 56.702 54.840 0.097 0.000 0.759 150 L CB -0.568 41.570 42.059 0.132 0.000 0.903 150 L HN 0.441 nan 8.230 nan 0.000 0.435 151 N N -0.538 118.198 118.700 0.059 0.000 2.251 151 N HA -0.143 4.654 4.740 0.095 0.000 0.181 151 N C 1.700 177.232 175.510 0.036 0.000 1.019 151 N CA 1.209 54.286 53.050 0.045 0.000 0.862 151 N CB 0.289 38.801 38.487 0.042 0.000 0.992 151 N HN 0.172 nan 8.380 nan 0.000 0.429 152 E N -0.799 119.422 120.200 0.035 0.000 2.399 152 E HA 0.260 4.667 4.350 0.095 0.000 0.205 152 E C 0.749 177.363 176.600 0.024 0.000 0.906 152 E CA 0.556 56.972 56.400 0.026 0.000 0.998 152 E CB 0.517 30.232 29.700 0.023 0.000 1.002 152 E HN 0.332 nan 8.360 nan 0.000 0.501 153 G N 1.555 110.372 108.800 0.029 0.000 2.756 153 G HA2 -0.202 3.815 3.960 0.095 0.000 0.678 153 G HA3 -0.202 3.815 3.960 0.095 0.000 0.678 153 G C -0.523 174.388 174.900 0.017 0.000 1.349 153 G CA -0.408 44.707 45.100 0.025 0.000 0.847 153 G HN 0.072 nan 8.290 nan 0.000 0.548 154 I N 1.399 121.978 120.570 0.015 0.000 2.603 154 I HA 0.415 4.643 4.170 0.095 0.000 0.300 154 I C -1.832 174.288 176.117 0.005 0.000 1.017 154 I CA -2.245 59.059 61.300 0.006 0.000 1.098 154 I CB 2.237 40.244 38.000 0.011 0.000 1.279 154 I HN 0.358 nan 8.210 nan 0.000 0.437 155 P HA 0.010 nan 4.420 nan 0.000 0.267 155 P C 0.327 177.635 177.300 0.013 0.000 1.200 155 P CA -0.064 63.036 63.100 -0.000 0.000 0.772 155 P CB 0.676 32.368 31.700 -0.012 0.000 0.855 156 E N 1.219 121.429 120.200 0.017 0.000 2.347 156 E HA -0.174 4.234 4.350 0.095 0.000 0.196 156 E C 0.421 177.046 176.600 0.041 0.000 1.008 156 E CA 0.843 57.257 56.400 0.023 0.000 0.852 156 E CB 0.071 29.780 29.700 0.015 0.000 0.783 156 E HN 0.469 nan 8.360 nan 0.000 0.505 157 D N -0.464 119.967 120.400 0.052 0.000 2.368 157 D HA 0.021 4.718 4.640 0.095 0.000 0.218 157 D C -0.205 176.164 176.300 0.115 0.000 1.112 157 D CA -0.064 53.990 54.000 0.089 0.000 0.834 157 D CB 0.400 41.258 40.800 0.097 0.000 0.953 157 D HN -0.165 nan 8.370 nan 0.000 0.505 158 T N 0.212 114.818 114.554 0.087 0.000 2.907 158 T HA 0.548 4.955 4.350 0.095 0.000 0.292 158 T C -0.875 173.917 174.700 0.153 0.000 1.043 158 T CA -0.772 61.357 62.100 0.049 0.000 1.003 158 T CB 1.616 70.459 68.868 -0.042 0.000 1.084 158 T HN 0.211 nan 8.240 nan 0.000 0.483 159 Y N -0.284 119.987 120.300 -0.049 0.000 2.581 159 Y HA 0.827 5.435 4.550 0.096 0.000 0.345 159 Y C -1.627 174.223 175.900 -0.083 0.000 1.036 159 Y CA -1.714 56.348 58.100 -0.063 0.000 1.042 159 Y CB 1.092 39.517 38.460 -0.058 0.000 1.289 159 Y HN 0.420 nan 8.280 nan 0.000 0.471 160 L N 2.633 123.805 121.223 -0.086 0.000 2.309 160 L HA 0.437 4.834 4.340 0.095 0.000 0.282 160 L C -0.809 175.937 176.870 -0.207 0.000 1.036 160 L CA -0.751 53.978 54.840 -0.184 0.000 0.806 160 L CB 1.527 43.498 42.059 -0.147 0.000 1.220 160 L HN 0.694 nan 8.230 nan 0.000 0.429 161 N N 2.050 120.619 118.700 -0.219 0.000 2.518 161 N HA 0.432 5.229 4.740 0.095 0.000 0.254 161 N C -1.357 174.074 175.510 -0.131 0.000 0.979 161 N CA -0.309 52.639 53.050 -0.169 0.000 0.930 161 N CB 1.476 39.872 38.487 -0.153 0.000 1.152 161 N HN 0.249 nan 8.380 nan 0.000 0.505 162 V N 3.696 123.529 119.914 -0.135 0.000 2.417 162 V HA 0.500 4.677 4.120 0.095 0.000 0.291 162 V C -0.238 175.894 176.094 0.064 0.000 1.024 162 V CA -0.920 61.360 62.300 -0.033 0.000 0.861 162 V CB 1.453 33.262 31.823 -0.023 0.000 0.985 162 V HN 0.639 nan 8.190 nan 0.000 0.436 163 N N 3.957 122.701 118.700 0.073 0.000 2.284 163 N HA 0.671 5.468 4.740 0.095 0.000 0.300 163 N C -1.382 174.204 175.510 0.127 0.000 1.047 163 N CA -0.439 52.674 53.050 0.105 0.000 0.821 163 N CB 2.828 41.342 38.487 0.046 0.000 1.337 163 N HN 0.434 nan 8.380 nan 0.000 0.482 164 I N 2.595 123.265 120.570 0.166 0.000 2.436 164 I HA 0.353 4.580 4.170 0.095 0.000 0.289 164 I C -2.299 173.921 176.117 0.171 0.000 1.010 164 I CA -2.124 59.266 61.300 0.151 0.000 1.098 164 I CB 1.724 39.809 38.000 0.142 0.000 1.266 164 I HN 0.242 nan 8.210 nan 0.000 0.434 165 P HA 0.011 nan 4.420 nan 0.000 0.268 165 P C -0.397 176.966 177.300 0.105 0.000 1.208 165 P CA -0.218 63.009 63.100 0.212 0.000 0.777 165 P CB 0.436 32.217 31.700 0.135 0.000 0.875 166 N N 2.453 121.192 118.700 0.066 0.000 3.050 166 N HA 0.151 4.948 4.740 0.095 0.000 0.289 166 N C -1.062 174.433 175.510 -0.024 0.000 1.209 166 N CA 0.326 53.355 53.050 -0.035 0.000 1.154 166 N CB -1.071 37.352 38.487 -0.106 0.000 1.444 166 N HN 0.289 nan 8.380 nan 0.000 0.529 167 L N 0.944 122.164 121.223 -0.006 0.000 2.350 167 L HA 0.536 4.933 4.340 0.095 0.000 0.260 167 L C 0.607 177.483 176.870 0.009 0.000 1.015 167 L CA -1.204 53.632 54.840 -0.007 0.000 0.821 167 L CB 2.026 44.078 42.059 -0.012 0.000 1.370 167 L HN 0.134 nan 8.230 nan 0.000 0.416 168 R N -0.066 120.440 120.500 0.010 0.000 2.698 168 R HA -0.057 4.340 4.340 0.095 0.000 0.266 168 R C 0.555 176.902 176.300 0.079 0.000 1.026 168 R CA 0.070 56.196 56.100 0.044 0.000 1.102 168 R CB 0.341 30.660 30.300 0.032 0.000 0.978 168 R HN 0.506 nan 8.270 nan 0.000 0.436 169 Y N 2.379 122.668 120.300 -0.018 0.000 2.139 169 Y HA -0.295 4.311 4.550 0.095 0.000 0.282 169 Y C 1.311 177.202 175.900 -0.014 0.000 1.179 169 Y CA 2.197 60.289 58.100 -0.014 0.000 1.161 169 Y CB 0.092 38.546 38.460 -0.010 0.000 0.970 169 Y HN 0.622 nan 8.280 nan 0.000 0.511 170 E N -0.144 120.041 120.200 -0.025 0.000 2.347 170 E HA -0.110 4.297 4.350 0.095 0.000 0.196 170 E C 1.750 178.276 176.600 -0.124 0.000 1.008 170 E CA 1.005 57.327 56.400 -0.129 0.000 0.852 170 E CB -0.065 29.621 29.700 -0.024 0.000 0.783 170 E HN 0.477 nan 8.360 nan 0.000 0.505 171 E N 0.028 120.175 120.200 -0.087 0.000 2.447 171 E HA 0.029 4.436 4.350 0.095 0.000 0.195 171 E C 0.358 176.884 176.600 -0.123 0.000 1.028 171 E CA -0.015 56.332 56.400 -0.089 0.000 0.876 171 E CB 0.325 29.991 29.700 -0.057 0.000 0.885 171 E HN 0.222 nan 8.360 nan 0.000 0.500 172 I N 2.087 122.576 120.570 -0.136 0.000 2.683 172 I HA -0.086 4.141 4.170 0.095 0.000 0.286 172 I C 1.558 177.559 176.117 -0.194 0.000 1.175 172 I CA 0.501 61.714 61.300 -0.145 0.000 1.429 172 I CB 0.527 38.462 38.000 -0.108 0.000 1.371 172 I HN -0.094 nan 8.210 nan 0.000 0.569 173 K N 4.139 124.362 120.400 -0.295 0.000 2.228 173 K HA 0.158 4.535 4.320 0.095 0.000 0.202 173 K C 0.918 177.440 176.600 -0.130 0.000 1.051 173 K CA 0.499 56.569 56.287 -0.361 0.000 0.960 173 K CB 0.286 32.276 32.500 -0.851 0.000 0.743 173 K HN 0.913 nan 8.250 nan 0.000 0.458 174 G N 0.447 109.252 108.800 0.009 0.000 2.327 174 G HA2 0.255 4.273 3.960 0.095 0.000 0.291 174 G HA3 0.255 4.273 3.960 0.095 0.000 0.291 174 G C -1.840 173.218 174.900 0.263 0.000 1.290 174 G CA -1.038 44.179 45.100 0.194 0.000 0.857 174 G HN -0.011 nan 8.290 nan 0.000 0.520 175 I N 0.529 121.220 120.570 0.203 0.000 2.433 175 I HA 0.477 4.704 4.170 0.095 0.000 0.292 175 I C -0.263 175.918 176.117 0.106 0.000 1.001 175 I CA -0.709 60.682 61.300 0.153 0.000 1.119 175 I CB 2.237 40.299 38.000 0.104 0.000 1.289 175 I HN 0.248 nan 8.210 nan 0.000 0.438 176 K N 4.871 125.316 120.400 0.075 0.000 2.324 176 K HA 0.558 4.935 4.320 0.095 0.000 0.253 176 K C -1.091 175.508 176.600 -0.002 0.000 0.932 176 K CA -0.821 55.464 56.287 -0.003 0.000 0.799 176 K CB 2.925 35.387 32.500 -0.065 0.000 1.154 176 K HN 0.247 nan 8.250 nan 0.000 0.425 177 V N 2.936 122.835 119.914 -0.025 0.000 2.508 177 V HA 0.151 4.328 4.120 0.095 0.000 0.281 177 V C 0.364 176.430 176.094 -0.047 0.000 1.041 177 V CA 0.031 62.310 62.300 -0.036 0.000 1.016 177 V CB 0.689 32.487 31.823 -0.042 0.000 0.984 177 V HN 0.980 nan 8.190 nan 0.000 0.478 178 T N 2.910 117.437 114.554 -0.046 0.000 2.906 178 T HA 0.715 5.122 4.350 0.095 0.000 0.295 178 T C -0.479 174.189 174.700 -0.054 0.000 1.075 178 T CA -1.150 60.925 62.100 -0.042 0.000 1.005 178 T CB 1.991 70.848 68.868 -0.017 0.000 1.136 178 T HN 0.773 nan 8.240 nan 0.000 0.498 179 R N 0.805 121.279 120.500 -0.043 0.000 2.596 179 R HA 0.490 4.887 4.340 0.095 0.000 0.267 179 R C -0.064 176.221 176.300 -0.026 0.000 1.026 179 R CA -0.984 55.092 56.100 -0.041 0.000 1.087 179 R CB 0.830 31.112 30.300 -0.031 0.000 1.132 179 R HN 0.782 nan 8.270 nan 0.000 0.531 180 Q N 1.041 120.825 119.800 -0.027 0.000 2.255 180 Q HA 0.127 4.524 4.340 0.095 0.000 0.280 180 Q C -0.268 175.762 176.000 0.049 0.000 1.068 180 Q CA 0.086 55.883 55.803 -0.010 0.000 0.911 180 Q CB 0.762 29.495 28.738 -0.009 0.000 1.157 180 Q HN 0.798 nan 8.270 nan 0.000 0.380 181 G N 3.861 112.729 108.800 0.114 0.000 2.588 181 G HA2 0.141 4.158 3.960 0.095 0.000 0.281 181 G HA3 0.141 4.158 3.960 0.095 0.000 0.281 181 G C -0.217 174.829 174.900 0.242 0.000 1.236 181 G CA -0.491 44.753 45.100 0.240 0.000 0.969 181 G HN 0.694 nan 8.290 nan 0.000 0.504 182 K N -0.452 120.046 120.400 0.164 0.000 2.822 182 K HA 0.200 4.577 4.320 0.095 0.000 0.237 182 K C 0.256 176.928 176.600 0.119 0.000 1.128 182 K CA 0.229 56.565 56.287 0.082 0.000 1.317 182 K CB 0.128 32.616 32.500 -0.020 0.000 1.759 182 K HN 0.226 nan 8.250 nan 0.000 0.520 183 R N -0.076 120.352 120.500 -0.120 0.000 2.393 183 R HA 0.293 4.690 4.340 0.095 0.000 0.315 183 R C -0.974 174.942 176.300 -0.640 0.000 0.952 183 R CA -0.297 55.619 56.100 -0.306 0.000 0.842 183 R CB 1.827 31.813 30.300 -0.524 0.000 1.163 183 R HN 0.523 nan 8.270 nan 0.000 0.450 184 A N 4.432 126.684 122.820 -0.947 0.000 3.135 184 A HA 0.232 4.610 4.320 0.095 0.000 0.253 184 A C -0.889 176.399 177.584 -0.493 0.000 1.638 184 A CA -0.018 51.489 52.037 -0.884 0.000 1.295 184 A CB -0.697 17.468 19.000 -1.391 0.000 1.106 184 A HN 0.716 nan 8.150 nan 0.000 0.648 185 Y N -2.766 117.379 120.300 -0.259 0.000 2.677 185 Y HA 0.621 5.229 4.550 0.097 0.000 0.334 185 Y C -1.019 174.839 175.900 -0.070 0.000 1.196 185 Y CA -1.782 56.242 58.100 -0.126 0.000 1.059 185 Y CB 0.877 39.380 38.460 0.072 0.000 1.315 185 Y HN -0.111 nan 8.280 nan 0.000 0.455 186 K N 2.047 122.522 120.400 0.125 0.000 2.183 186 K HA 0.242 4.620 4.320 0.095 0.000 0.274 186 K C -1.062 175.670 176.600 0.219 0.000 1.009 186 K CA -0.550 55.780 56.287 0.072 0.000 0.888 186 K CB 2.061 34.551 32.500 -0.017 0.000 1.078 186 K HN 0.921 nan 8.250 nan 0.000 0.459 187 E N 3.094 123.403 120.200 0.183 0.000 2.200 187 E HA 0.153 4.560 4.350 0.095 0.000 0.283 187 E C -0.801 175.867 176.600 0.113 0.000 1.015 187 E CA -0.448 56.085 56.400 0.221 0.000 0.819 187 E CB 0.940 30.769 29.700 0.216 0.000 1.081 187 E HN 0.301 nan 8.360 nan 0.000 0.397 188 R N 3.644 124.217 120.500 0.122 0.000 2.628 188 R HA 0.392 4.789 4.340 0.095 0.000 0.288 188 R C -1.655 174.679 176.300 0.057 0.000 0.980 188 R CA -0.742 55.360 56.100 0.004 0.000 0.891 188 R CB 1.813 32.062 30.300 -0.086 0.000 1.188 188 R HN 0.379 nan 8.270 nan 0.000 0.450 189 V N 5.222 125.119 119.914 -0.028 0.000 2.394 189 V HA 0.445 4.622 4.120 0.095 0.000 0.282 189 V C -0.543 175.531 176.094 -0.034 0.000 1.031 189 V CA -0.432 61.937 62.300 0.115 0.000 0.881 189 V CB 1.193 33.089 31.823 0.121 0.000 0.982 189 V HN 0.561 nan 8.190 nan 0.000 0.451 190 F N 3.500 123.548 119.950 0.163 0.000 2.421 190 F HA 0.543 5.127 4.527 0.095 0.000 0.337 190 F C 0.358 176.139 175.800 -0.032 0.000 1.105 190 F CA -0.455 57.545 58.000 0.000 0.000 1.049 190 F CB 1.540 40.513 39.000 -0.046 0.000 1.139 190 F HN 0.314 nan 8.300 nan 0.000 0.479 191 K N 3.217 123.542 120.400 -0.125 0.000 2.182 191 K HA 0.539 4.916 4.320 0.095 0.000 0.262 191 K C -1.777 174.440 176.600 -0.638 0.000 0.957 191 K CA -0.451 55.646 56.287 -0.317 0.000 0.842 191 K CB 1.038 33.433 32.500 -0.175 0.000 1.099 191 K HN 0.608 nan 8.250 nan 0.000 0.438 192 Y N 2.147 122.047 120.300 -0.667 0.000 2.605 192 Y HA 0.468 5.075 4.550 0.095 0.000 0.343 192 Y C -0.194 175.349 175.900 -0.595 0.000 1.036 192 Y CA -1.248 56.407 58.100 -0.741 0.000 1.065 192 Y CB 1.554 39.157 38.460 -1.429 0.000 1.288 192 Y HN 0.252 nan 8.280 nan 0.000 0.481 193 I N 2.304 122.837 120.570 -0.062 0.000 2.406 193 I HA 0.182 4.409 4.170 0.095 0.000 0.290 193 I C -0.576 175.736 176.117 0.324 0.000 0.999 193 I CA -0.848 60.516 61.300 0.106 0.000 1.124 193 I CB 1.112 39.144 38.000 0.053 0.000 1.289 193 I HN 0.710 nan 8.210 nan 0.000 0.441 194 D N 7.587 128.226 120.400 0.397 0.000 2.384 194 D HA 0.203 4.900 4.640 0.095 0.000 0.244 194 D C -2.109 174.183 176.300 -0.013 0.000 1.251 194 D CA -1.605 52.528 54.000 0.221 0.000 0.961 194 D CB 0.333 41.180 40.800 0.078 0.000 1.116 194 D HN 0.191 nan 8.370 nan 0.000 0.484 195 P HA -0.088 nan 4.420 nan 0.000 0.223 195 P C 0.010 177.019 177.300 -0.486 0.000 1.144 195 P CA 1.101 63.929 63.100 -0.452 0.000 0.783 195 P CB -0.143 31.117 31.700 -0.733 0.000 0.771 196 Y N -2.291 118.030 120.300 0.034 0.000 2.485 196 Y HA 0.457 5.064 4.550 0.095 0.000 0.260 196 Y C 1.802 177.726 175.900 0.040 0.000 1.173 196 Y CA 0.005 58.122 58.100 0.028 0.000 1.252 196 Y CB -0.481 37.989 38.460 0.016 0.000 1.123 196 Y HN -0.041 nan 8.280 nan 0.000 0.524 197 G N 0.046 108.919 108.800 0.122 0.000 2.141 197 G HA2 -0.230 3.788 3.960 0.095 0.000 0.242 197 G HA3 -0.230 3.788 3.960 0.095 0.000 0.242 197 G C 0.080 175.050 174.900 0.117 0.000 0.982 197 G CA -0.306 44.856 45.100 0.103 0.000 0.662 197 G HN 0.117 nan 8.290 nan 0.000 0.527 198 K N 0.906 121.400 120.400 0.156 0.000 2.156 198 K HA 0.537 4.914 4.320 0.095 0.000 0.254 198 K C -2.494 174.214 176.600 0.179 0.000 0.950 198 K CA -2.027 54.353 56.287 0.154 0.000 0.849 198 K CB 2.421 35.018 32.500 0.162 0.000 1.100 198 K HN 0.134 nan 8.250 nan 0.000 0.434 199 P HA 0.261 nan 4.420 nan 0.000 0.278 199 P C -0.855 176.499 177.300 0.091 0.000 1.238 199 P CA -0.232 62.881 63.100 0.021 0.000 0.794 199 P CB 0.348 32.041 31.700 -0.012 0.000 0.955 200 F N 0.044 119.800 119.950 -0.323 0.000 2.662 200 F HA 0.742 5.326 4.527 0.095 0.000 0.312 200 F C -1.730 173.812 175.800 -0.430 0.000 1.113 200 F CA -1.309 56.546 58.000 -0.241 0.000 0.951 200 F CB 1.213 40.192 39.000 -0.034 0.000 1.344 200 F HN 0.152 nan 8.300 nan 0.000 0.462 201 Y N 0.511 120.994 120.300 0.305 0.000 2.553 201 Y HA 0.472 5.079 4.550 0.096 0.000 0.347 201 Y C -1.523 174.605 175.900 0.379 0.000 1.019 201 Y CA -1.198 57.066 58.100 0.272 0.000 1.032 201 Y CB 2.283 40.853 38.460 0.183 0.000 1.284 201 Y HN 0.782 nan 8.280 nan 0.000 0.466 202 W N 4.996 126.557 121.300 0.435 0.000 2.647 202 W HA 0.542 5.259 4.660 0.095 0.000 0.328 202 W C -1.646 175.076 176.519 0.338 0.000 1.018 202 W CA -1.719 55.835 57.345 0.348 0.000 1.245 202 W CB 1.270 30.934 29.460 0.339 0.000 1.356 202 W HN 0.468 nan 8.180 nan 0.000 0.443 203 I N 5.987 126.900 120.570 0.572 0.000 2.363 203 I HA 0.249 4.476 4.170 0.095 0.000 0.292 203 I C 0.678 177.080 176.117 0.476 0.000 1.075 203 I CA -0.048 61.509 61.300 0.429 0.000 1.333 203 I CB 0.231 38.385 38.000 0.257 0.000 1.415 203 I HN 0.347 nan 8.210 nan 0.000 0.502 204 A N 5.628 128.696 122.820 0.413 0.000 2.324 204 A HA 0.844 5.222 4.320 0.095 0.000 0.330 204 A C -0.122 177.567 177.584 0.175 0.000 1.165 204 A CA -0.586 51.614 52.037 0.273 0.000 0.813 204 A CB 1.193 20.387 19.000 0.323 0.000 1.197 204 A HN 0.776 nan 8.150 nan 0.000 0.484 205 A N 2.359 125.194 122.820 0.025 0.000 2.260 205 A HA 0.629 5.006 4.320 0.095 0.000 0.314 205 A C -0.107 177.474 177.584 -0.006 0.000 1.257 205 A CA -0.399 51.586 52.037 -0.088 0.000 0.871 205 A CB 0.175 18.851 19.000 -0.541 0.000 1.166 205 A HN 0.834 nan 8.150 nan 0.000 0.522 206 E N 1.213 121.447 120.200 0.057 0.000 2.320 206 E HA 0.446 4.853 4.350 0.095 0.000 0.264 206 E C -0.851 175.613 176.600 -0.227 0.000 0.923 206 E CA -0.944 55.412 56.400 -0.073 0.000 0.796 206 E CB 1.284 30.941 29.700 -0.071 0.000 1.262 206 E HN 0.709 nan 8.360 nan 0.000 0.428 207 E N 0.645 120.489 120.200 -0.592 0.000 2.297 207 E HA -0.258 4.150 4.350 0.095 0.000 0.228 207 E C -0.812 175.401 176.600 -0.645 0.000 1.213 207 E CA 0.118 55.688 56.400 -1.383 0.000 0.712 207 E CB -1.348 27.410 29.700 -1.570 0.000 1.202 207 E HN 0.333 nan 8.360 nan 0.000 0.376 208 F N 1.111 120.907 119.950 -0.257 0.000 2.590 208 F HA 0.194 4.778 4.527 0.096 0.000 0.389 208 F C 1.639 177.538 175.800 0.165 0.000 1.049 208 F CA 1.753 59.770 58.000 0.028 0.000 1.199 208 F CB 0.474 39.529 39.000 0.092 0.000 1.058 208 F HN 0.285 nan 8.300 nan 0.000 0.556 209 G N 4.961 113.472 108.800 -0.482 0.000 2.189 209 G HA2 -0.368 3.650 3.960 0.095 0.000 0.267 209 G HA3 -0.368 3.650 3.960 0.095 0.000 0.267 209 G C 0.859 175.808 174.900 0.083 0.000 0.975 209 G CA 0.491 45.447 45.100 -0.241 0.000 0.644 209 G HN 0.770 nan 8.290 nan 0.000 0.537 210 W N 0.060 121.224 121.300 -0.227 0.000 2.392 210 W HA 0.194 4.910 4.660 0.094 0.000 0.279 210 W C 1.915 178.267 176.519 -0.279 0.000 1.225 210 W CA 1.433 58.601 57.345 -0.296 0.000 1.233 210 W CB -0.394 28.768 29.460 -0.497 0.000 1.122 210 W HN 0.646 nan 8.180 nan 0.000 0.561 211 H N -1.977 117.200 119.070 0.178 0.000 2.549 211 H HA 0.517 5.130 4.556 0.095 0.000 0.253 211 H C 0.400 175.761 175.328 0.054 0.000 1.170 211 H CA -0.425 55.683 56.048 0.100 0.000 0.943 211 H CB 0.033 29.836 29.762 0.069 0.000 1.849 211 H HN -0.191 nan 8.280 nan 0.000 0.603 212 A N 1.100 124.015 122.820 0.158 0.000 2.520 212 A HA 0.081 4.458 4.320 0.095 0.000 0.245 212 A C 0.178 177.934 177.584 0.287 0.000 1.072 212 A CA -0.045 52.094 52.037 0.170 0.000 0.761 212 A CB 0.101 19.211 19.000 0.184 0.000 1.004 212 A HN 0.366 nan 8.150 nan 0.000 0.499 213 E N 1.472 121.779 120.200 0.179 0.000 2.200 213 E HA 0.256 4.663 4.350 0.095 0.000 0.283 213 E C 0.145 176.690 176.600 -0.092 0.000 1.015 213 E CA -0.161 56.271 56.400 0.054 0.000 0.819 213 E CB 0.852 30.557 29.700 0.007 0.000 1.081 213 E HN 0.710 nan 8.360 nan 0.000 0.397 214 E N 1.513 121.424 120.200 -0.481 0.000 2.452 214 E HA 0.153 4.560 4.350 0.095 0.000 0.261 214 E C 0.732 177.033 176.600 -0.498 0.000 0.987 214 E CA 1.054 56.822 56.400 -1.055 0.000 0.926 214 E CB 0.157 29.146 29.700 -1.184 0.000 0.934 214 E HN 0.692 nan 8.360 nan 0.000 0.452 215 G N 2.931 111.485 108.800 -0.411 0.000 2.238 215 G HA2 -0.272 3.745 3.960 0.095 0.000 0.217 215 G HA3 -0.272 3.745 3.960 0.095 0.000 0.217 215 G C 0.355 175.217 174.900 -0.063 0.000 0.996 215 G CA 0.183 45.163 45.100 -0.199 0.000 0.632 215 G HN 0.820 nan 8.290 nan 0.000 0.503 216 T N -0.202 114.363 114.554 0.018 0.000 2.874 216 T HA 0.496 4.903 4.350 0.095 0.000 0.281 216 T C 1.458 176.231 174.700 0.121 0.000 0.994 216 T CA 0.674 62.829 62.100 0.092 0.000 1.015 216 T CB 1.541 70.514 68.868 0.175 0.000 1.028 216 T HN 0.273 nan 8.240 nan 0.000 0.523 217 D N 0.790 121.216 120.400 0.044 0.000 2.104 217 D HA -0.220 4.477 4.640 0.095 0.000 0.194 217 D C 1.626 177.904 176.300 -0.037 0.000 0.994 217 D CA 1.677 55.654 54.000 -0.038 0.000 0.830 217 D CB -0.930 39.781 40.800 -0.149 0.000 0.959 217 D HN 0.697 nan 8.370 nan 0.000 0.452 218 Y N -0.546 119.762 120.300 0.014 0.000 2.128 218 Y HA -0.111 4.496 4.550 0.094 0.000 0.284 218 Y C 2.526 178.409 175.900 -0.028 0.000 1.154 218 Y CA 1.265 59.336 58.100 -0.048 0.000 1.149 218 Y CB -0.947 37.493 38.460 -0.032 0.000 0.976 218 Y HN 0.115 nan 8.280 nan 0.000 0.505 219 W N 0.460 121.816 121.300 0.094 0.000 2.358 219 W HA -0.236 4.482 4.660 0.097 0.000 0.303 219 W C 2.481 179.023 176.519 0.038 0.000 1.208 219 W CA 2.307 59.681 57.345 0.048 0.000 1.274 219 W CB -0.390 29.088 29.460 0.030 0.000 1.138 219 W HN 0.022 nan 8.180 nan 0.000 0.515 220 A N 0.169 123.206 122.820 0.361 0.000 1.865 220 A HA -0.242 4.135 4.320 0.095 0.000 0.217 220 A C 2.064 179.686 177.584 0.063 0.000 1.191 220 A CA 3.142 55.349 52.037 0.283 0.000 0.623 220 A CB -1.623 17.503 19.000 0.210 0.000 0.826 220 A HN 0.544 nan 8.150 nan 0.000 0.444 221 V N -2.114 117.739 119.914 -0.102 0.000 2.427 221 V HA -0.131 4.046 4.120 0.095 0.000 0.248 221 V C 2.295 178.227 176.094 -0.270 0.000 1.051 221 V CA 1.794 63.941 62.300 -0.256 0.000 1.048 221 V CB -1.022 30.453 31.823 -0.581 0.000 0.666 221 V HN 0.413 nan 8.190 nan 0.000 0.456 222 L N 0.798 121.846 121.223 -0.292 0.000 2.191 222 L HA -0.064 4.334 4.340 0.095 0.000 0.212 222 L C 2.138 178.909 176.870 -0.165 0.000 1.103 222 L CA 1.567 56.348 54.840 -0.099 0.000 0.769 222 L CB -0.565 41.439 42.059 -0.090 0.000 0.908 222 L HN 0.455 nan 8.230 nan 0.000 0.438 223 N N -0.369 118.133 118.700 -0.330 0.000 2.235 223 N HA 0.094 4.891 4.740 0.095 0.000 0.209 223 N C 1.038 176.401 175.510 -0.245 0.000 1.122 223 N CA 0.861 53.694 53.050 -0.361 0.000 0.845 223 N CB 1.135 39.141 38.487 -0.803 0.000 1.004 223 N HN 0.359 nan 8.380 nan 0.000 0.499 224 G N 0.684 109.385 108.800 -0.166 0.000 2.132 224 G HA2 -0.268 3.750 3.960 0.095 0.000 0.234 224 G HA3 -0.268 3.750 3.960 0.095 0.000 0.234 224 G C -0.519 174.194 174.900 -0.312 0.000 0.989 224 G CA -0.093 44.877 45.100 -0.216 0.000 0.676 224 G HN 0.331 nan 8.290 nan 0.000 0.522 225 Y N -0.830 119.448 120.300 -0.038 0.000 2.420 225 Y HA 0.580 5.188 4.550 0.098 0.000 0.334 225 Y C 0.962 176.870 175.900 0.015 0.000 1.094 225 Y CA -1.078 57.027 58.100 0.008 0.000 1.126 225 Y CB 1.769 40.263 38.460 0.055 0.000 1.217 225 Y HN 0.065 nan 8.280 nan 0.000 0.462 226 V N 2.039 122.071 119.914 0.197 0.000 2.655 226 V HA 0.084 4.262 4.120 0.095 0.000 0.300 226 V C 0.229 176.402 176.094 0.131 0.000 1.044 226 V CA -0.119 62.267 62.300 0.143 0.000 1.095 226 V CB 1.149 33.053 31.823 0.136 0.000 0.952 226 V HN 0.781 nan 8.190 nan 0.000 0.485 227 S N 4.469 120.217 115.700 0.081 0.000 2.442 227 S HA 0.627 5.154 4.470 0.095 0.000 0.297 227 S C -0.811 173.801 174.600 0.021 0.000 1.131 227 S CA -0.579 57.645 58.200 0.041 0.000 1.092 227 S CB 1.187 64.386 63.200 -0.003 0.000 0.998 227 S HN 0.491 nan 8.310 nan 0.000 0.478 228 V N 5.348 125.263 119.914 0.002 0.000 2.409 228 V HA 0.432 4.609 4.120 0.095 0.000 0.290 228 V C -0.192 175.865 176.094 -0.061 0.000 1.017 228 V CA -0.654 61.629 62.300 -0.029 0.000 0.841 228 V CB 1.533 33.348 31.823 -0.013 0.000 1.003 228 V HN 0.940 nan 8.190 nan 0.000 0.426 229 T N 7.753 122.250 114.554 -0.096 0.000 2.771 229 T HA 0.461 4.869 4.350 0.095 0.000 0.281 229 T C -2.704 171.892 174.700 -0.172 0.000 0.982 229 T CA -1.326 60.702 62.100 -0.120 0.000 0.978 229 T CB 1.935 70.729 68.868 -0.124 0.000 0.930 229 T HN 0.436 nan 8.240 nan 0.000 0.447 230 P HA 0.377 nan 4.420 nan 0.000 0.287 230 P C -0.898 176.228 177.300 -0.289 0.000 1.294 230 P CA -0.443 62.526 63.100 -0.218 0.000 0.776 230 P CB 0.658 32.255 31.700 -0.172 0.000 0.889 231 L N 3.967 124.942 121.223 -0.413 0.000 2.325 231 L HA 0.396 4.793 4.340 0.095 0.000 0.278 231 L C 1.151 177.834 176.870 -0.312 0.000 1.023 231 L CA -1.095 53.483 54.840 -0.436 0.000 0.811 231 L CB 0.790 42.400 42.059 -0.749 0.000 1.249 231 L HN 0.398 nan 8.230 nan 0.000 0.431 232 H N 2.600 121.610 119.070 -0.100 0.000 2.848 232 H HA -0.015 4.564 4.556 0.038 0.000 0.341 232 H C 0.531 175.944 175.328 0.141 0.000 1.060 232 H CA 0.031 56.091 56.048 0.019 0.000 1.444 232 H CB 1.942 31.723 29.762 0.032 0.000 1.446 232 H HN 0.448 nan 8.280 nan 0.000 0.583 233 L N 2.400 123.831 121.223 0.346 0.000 2.095 233 L HA 0.007 4.404 4.340 0.095 0.000 0.204 233 L C 0.643 177.627 176.870 0.189 0.000 1.080 233 L CA 1.361 56.383 54.840 0.304 0.000 0.759 233 L CB -0.103 42.077 42.059 0.202 0.000 0.914 233 L HN 0.529 nan 8.230 nan 0.000 0.439 234 D N -0.318 120.184 120.400 0.170 0.000 2.316 234 D HA 0.103 4.800 4.640 0.095 0.000 0.245 234 D C 1.048 177.341 176.300 -0.011 0.000 1.171 234 D CA 0.125 54.178 54.000 0.088 0.000 0.856 234 D CB 0.889 41.774 40.800 0.142 0.000 1.090 234 D HN 0.240 nan 8.370 nan 0.000 0.476 235 L N 2.409 123.608 121.223 -0.040 0.000 2.554 235 L HA 0.045 4.442 4.340 0.095 0.000 0.226 235 L C 1.014 177.769 176.870 -0.192 0.000 1.137 235 L CA 0.303 55.088 54.840 -0.092 0.000 0.863 235 L CB -0.382 41.648 42.059 -0.049 0.000 0.985 235 L HN 0.278 nan 8.230 nan 0.000 0.451 236 T N 1.194 115.584 114.554 -0.273 0.000 2.902 236 T HA -0.038 4.369 4.350 0.095 0.000 0.301 236 T C 0.622 175.019 174.700 -0.506 0.000 1.012 236 T CA -0.072 61.742 62.100 -0.478 0.000 1.151 236 T CB 0.347 68.682 68.868 -0.888 0.000 0.946 236 T HN 0.054 nan 8.240 nan 0.000 0.542 237 N N 2.335 120.820 118.700 -0.357 0.000 2.807 237 N HA 0.089 4.887 4.740 0.095 0.000 0.259 237 N C 0.427 175.813 175.510 -0.207 0.000 1.149 237 N CA -0.287 52.627 53.050 -0.225 0.000 1.042 237 N CB -0.224 38.187 38.487 -0.126 0.000 1.367 237 N HN 0.542 nan 8.380 nan 0.000 0.516 238 Y N 1.569 121.832 120.300 -0.062 0.000 2.207 238 Y HA -0.190 4.389 4.550 0.048 0.000 0.287 238 Y C 2.338 178.222 175.900 -0.027 0.000 1.156 238 Y CA 1.276 59.352 58.100 -0.040 0.000 1.182 238 Y CB 0.023 38.461 38.460 -0.036 0.000 0.979 238 Y HN 0.426 nan 8.280 nan 0.000 0.521 239 K N 0.757 121.230 120.400 0.122 0.000 2.103 239 K HA -0.159 4.218 4.320 0.095 0.000 0.207 239 K C 1.701 178.327 176.600 0.042 0.000 1.048 239 K CA 1.963 58.293 56.287 0.072 0.000 0.930 239 K CB -0.322 32.209 32.500 0.051 0.000 0.716 239 K HN 0.349 nan 8.250 nan 0.000 0.444 240 V N -1.531 118.394 119.914 0.018 0.000 3.649 240 V HA 0.066 4.243 4.120 0.095 0.000 0.275 240 V C 1.835 177.928 176.094 -0.002 0.000 1.281 240 V CA 0.325 62.629 62.300 0.008 0.000 1.143 240 V CB -0.397 31.424 31.823 -0.003 0.000 0.892 240 V HN 0.182 nan 8.190 nan 0.000 0.441 241 M N 1.712 121.310 119.600 -0.004 0.000 2.106 241 M HA -0.196 4.341 4.480 0.095 0.000 0.259 241 M C 2.331 178.625 176.300 -0.009 0.000 1.068 241 M CA 2.790 58.079 55.300 -0.019 0.000 1.100 241 M CB -0.452 32.148 32.600 0.000 0.000 1.351 241 M HN 0.593 nan 8.290 nan 0.000 0.404 242 K N -0.767 119.641 120.400 0.014 0.000 2.211 242 K HA -0.068 4.309 4.320 0.095 0.000 0.204 242 K C 1.468 178.091 176.600 0.039 0.000 1.047 242 K CA 1.715 58.015 56.287 0.023 0.000 0.935 242 K CB -0.396 32.121 32.500 0.029 0.000 0.728 242 K HN 0.096 nan 8.250 nan 0.000 0.452 243 S N 1.008 116.736 115.700 0.045 0.000 2.593 243 S HA 0.136 4.663 4.470 0.095 0.000 0.217 243 S C 1.409 176.094 174.600 0.141 0.000 0.966 243 S CA 0.366 58.623 58.200 0.096 0.000 0.914 243 S CB -0.175 63.072 63.200 0.078 0.000 0.776 243 S HN 0.549 nan 8.310 nan 0.000 0.523 244 I N -3.584 116.978 120.570 -0.013 0.000 4.050 244 I HA 0.412 4.639 4.170 0.095 0.000 0.327 244 I C 1.154 177.038 176.117 -0.388 0.000 1.473 244 I CA -0.268 60.866 61.300 -0.277 0.000 1.124 244 I CB 0.249 38.104 38.000 -0.242 0.000 1.129 244 I HN -0.170 nan 8.210 nan 0.000 0.428 245 K N 1.608 121.923 120.400 -0.143 0.000 2.442 245 K HA -0.114 4.263 4.320 0.095 0.000 0.198 245 K C 1.715 178.266 176.600 -0.081 0.000 1.042 245 K CA 1.312 57.538 56.287 -0.100 0.000 0.958 245 K CB -0.450 32.039 32.500 -0.017 0.000 0.766 245 K HN 0.745 nan 8.250 nan 0.000 0.474 246 Y N -0.776 119.522 120.300 -0.003 0.000 2.384 246 Y HA -0.095 4.511 4.550 0.094 0.000 0.289 246 Y C 1.634 177.532 175.900 -0.004 0.000 1.152 246 Y CA 0.645 58.743 58.100 -0.003 0.000 1.258 246 Y CB -0.883 37.575 38.460 -0.003 0.000 0.979 246 Y HN -0.127 nan 8.280 nan 0.000 0.549 247 L N 0.673 121.612 121.223 -0.474 0.000 2.376 247 L HA -0.088 4.309 4.340 0.095 0.000 0.219 247 L C 1.935 178.741 176.870 -0.106 0.000 1.133 247 L CA 1.098 55.771 54.840 -0.277 0.000 0.816 247 L CB -0.396 41.434 42.059 -0.383 0.000 0.933 247 L HN 0.362 nan 8.230 nan 0.000 0.449 248 E N -0.509 119.639 120.200 -0.086 0.000 2.435 248 E HA -0.038 4.369 4.350 0.095 0.000 0.195 248 E C 0.113 176.709 176.600 -0.007 0.000 1.029 248 E CA -0.058 56.317 56.400 -0.041 0.000 0.865 248 E CB 0.166 29.843 29.700 -0.039 0.000 0.833 248 E HN 0.459 nan 8.360 nan 0.000 0.510 249 D N 0.000 120.410 120.400 0.017 0.000 6.856 249 D HA 0.000 4.697 4.640 0.095 0.000 0.175 249 D CA 0.000 54.020 54.000 0.033 0.000 0.868 249 D CB 0.000 40.836 40.800 0.060 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683