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 3iw3_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVAYVQMNP QILEPDKNYS KAEKLIKEAS KQGAQLVVLP ELFDTGYNFE DATA SEQUENCE TREEVFEIAQ KIPEGETTTF LMDVARDTGV YIVAGTAEKD GDVLYNSAVV DATA SEQUENCE VGPRGFIGKY RKIHLFYREK FFFEPGDLGF RVFDLGFMKV GVMIXFDWFF DATA SEQUENCE PESARTLALK GADVIAHPAN LVMPYAPRAM PIRALENKVY TVTADRVGEE DATA SEQUENCE RGLKFIGKSL IASPKAEVLS MASETEEEVG VAEIDLSLVR NKRINDLNDI DATA SEQUENCE FKDRREEYYF R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.062 176.094 -0.053 0.000 1.182 2 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 2 V CB 0.000 31.876 31.823 0.088 0.000 1.184 3 K N 3.273 123.648 120.400 -0.042 0.000 2.182 3 K HA 0.803 5.116 4.320 -0.011 0.000 0.262 3 K C -0.565 176.016 176.600 -0.033 0.000 0.957 3 K CA -0.479 55.775 56.287 -0.056 0.000 0.842 3 K CB 2.036 34.503 32.500 -0.054 0.000 1.099 3 K HN 0.972 nan 8.250 nan 0.000 0.438 4 V N -1.043 118.839 119.914 -0.054 0.000 3.019 4 V HA 0.974 5.088 4.120 -0.011 0.000 0.317 4 V C -0.761 175.303 176.094 -0.050 0.000 1.094 4 V CA -0.804 61.480 62.300 -0.027 0.000 1.000 4 V CB 1.637 33.445 31.823 -0.025 0.000 1.060 4 V HN 0.840 nan 8.190 nan 0.000 0.443 5 A N 2.166 124.966 122.820 -0.034 0.000 2.572 5 A HA 0.869 5.183 4.320 -0.011 0.000 0.295 5 A C -1.209 176.358 177.584 -0.028 0.000 1.072 5 A CA -0.707 51.261 52.037 -0.114 0.000 0.691 5 A CB 1.606 20.531 19.000 -0.125 0.000 1.291 5 A HN 1.780 nan 8.150 nan 0.000 0.404 6 Y N -0.479 119.828 120.300 0.011 0.000 2.457 6 Y HA 0.777 5.320 4.550 -0.012 0.000 0.333 6 Y C -0.554 175.343 175.900 -0.005 0.000 1.119 6 Y CA -1.450 56.654 58.100 0.006 0.000 1.143 6 Y CB 1.334 39.798 38.460 0.007 0.000 1.230 6 Y HN 0.304 nan 8.280 nan 0.000 0.469 7 V N 3.588 123.629 119.914 0.212 0.000 2.357 7 V HA 0.245 4.358 4.120 -0.011 0.000 0.284 7 V C -0.557 175.637 176.094 0.167 0.000 1.018 7 V CA -0.644 61.742 62.300 0.142 0.000 0.841 7 V CB 1.187 33.030 31.823 0.034 0.000 0.991 7 V HN 0.887 nan 8.190 nan 0.000 0.437 8 Q N 6.539 126.454 119.800 0.192 0.000 2.368 8 Q HA 0.731 5.065 4.340 -0.011 0.000 0.256 8 Q C -0.552 175.486 176.000 0.062 0.000 0.980 8 Q CA -0.439 55.416 55.803 0.088 0.000 0.887 8 Q CB 1.152 29.927 28.738 0.061 0.000 1.221 8 Q HN 0.880 nan 8.270 nan 0.000 0.458 9 M N 1.346 120.970 119.600 0.040 0.000 2.745 9 M HA 0.602 5.075 4.480 -0.011 0.000 0.290 9 M C -1.140 175.175 176.300 0.026 0.000 1.262 9 M CA -1.158 54.171 55.300 0.048 0.000 0.795 9 M CB 1.639 34.284 32.600 0.076 0.000 1.758 9 M HN 0.314 nan 8.290 nan 0.000 0.461 10 N N 1.650 120.372 118.700 0.036 0.000 2.800 10 N HA 0.524 5.258 4.740 -0.011 0.000 0.240 10 N C -2.878 172.647 175.510 0.026 0.000 1.096 10 N CA -1.622 51.441 53.050 0.021 0.000 0.877 10 N CB 0.757 39.265 38.487 0.034 0.000 1.138 10 N HN 0.388 nan 8.380 nan 0.000 0.509 11 P HA 0.056 nan 4.420 nan 0.000 0.268 11 P C -0.620 176.679 177.300 -0.002 0.000 1.204 11 P CA 0.092 63.201 63.100 0.014 0.000 0.768 11 P CB 0.496 32.194 31.700 -0.003 0.000 0.842 12 Q N 2.674 122.467 119.800 -0.011 0.000 2.322 12 Q HA 0.303 4.637 4.340 -0.011 0.000 0.256 12 Q C 0.271 176.258 176.000 -0.022 0.000 0.960 12 Q CA -0.567 55.229 55.803 -0.010 0.000 0.934 12 Q CB 1.019 29.746 28.738 -0.018 0.000 1.200 12 Q HN 0.539 nan 8.270 nan 0.000 0.435 13 I N 3.451 124.021 120.570 -0.000 0.000 2.710 13 I HA -0.170 3.994 4.170 -0.011 0.000 0.286 13 I C 0.604 176.733 176.117 0.020 0.000 1.181 13 I CA 0.376 61.682 61.300 0.010 0.000 1.430 13 I CB 0.198 38.203 38.000 0.009 0.000 1.367 13 I HN 0.772 nan 8.210 nan 0.000 0.577 14 L N 5.341 126.593 121.223 0.048 0.000 4.429 14 L HA -0.244 4.089 4.340 -0.011 0.000 0.422 14 L C -0.144 176.694 176.870 -0.053 0.000 1.149 14 L CA 0.520 55.370 54.840 0.016 0.000 0.972 14 L CB -1.954 40.125 42.059 0.033 0.000 2.059 14 L HN 0.706 nan 8.230 nan 0.000 0.870 15 E N 0.154 120.299 120.200 -0.092 0.000 3.406 15 E HA 0.186 4.529 4.350 -0.011 0.000 0.210 15 E C -1.529 174.917 176.600 -0.256 0.000 1.167 15 E CA -1.494 54.824 56.400 -0.135 0.000 1.132 15 E CB 0.864 30.510 29.700 -0.091 0.000 1.309 15 E HN 0.196 nan 8.360 nan 0.000 0.424 16 P HA -0.162 nan 4.420 nan 0.000 0.218 16 P C 0.684 177.352 177.300 -1.054 0.000 1.149 16 P CA 1.011 63.670 63.100 -0.736 0.000 0.817 16 P CB 0.446 31.731 31.700 -0.692 0.000 0.785 17 D N 0.314 120.358 120.400 -0.592 0.000 2.117 17 D HA -0.132 4.502 4.640 -0.011 0.000 0.197 17 D C 1.913 178.063 176.300 -0.249 0.000 0.987 17 D CA 1.186 54.972 54.000 -0.357 0.000 0.829 17 D CB -0.363 40.358 40.800 -0.133 0.000 0.961 17 D HN 0.244 nan 8.370 nan 0.000 0.460 18 K N 0.237 120.515 120.400 -0.204 0.000 2.097 18 K HA -0.057 4.256 4.320 -0.011 0.000 0.205 18 K C 1.715 178.259 176.600 -0.093 0.000 1.050 18 K CA 0.726 56.947 56.287 -0.110 0.000 0.938 18 K CB 0.078 32.531 32.500 -0.079 0.000 0.718 18 K HN 0.057 nan 8.250 nan 0.000 0.442 19 N N 0.074 118.665 118.700 -0.182 0.000 2.216 19 N HA -0.120 4.614 4.740 -0.011 0.000 0.183 19 N C 1.669 177.275 175.510 0.160 0.000 1.017 19 N CA 1.125 54.151 53.050 -0.040 0.000 0.861 19 N CB -0.294 38.098 38.487 -0.158 0.000 0.986 19 N HN 0.183 nan 8.380 nan 0.000 0.428 20 Y N 1.718 121.951 120.300 -0.111 0.000 2.165 20 Y HA -0.046 4.486 4.550 -0.030 0.000 0.286 20 Y C 2.693 178.444 175.900 -0.248 0.000 1.155 20 Y CA 0.293 58.081 58.100 -0.520 0.000 1.164 20 Y CB -1.003 36.747 38.460 -1.185 0.000 0.978 20 Y HN -0.002 nan 8.280 nan 0.000 0.513 21 S N -0.273 115.452 115.700 0.041 0.000 2.356 21 S HA -0.202 4.261 4.470 -0.011 0.000 0.223 21 S C 2.096 176.779 174.600 0.138 0.000 1.032 21 S CA 1.651 59.912 58.200 0.102 0.000 1.005 21 S CB -0.251 62.982 63.200 0.055 0.000 0.867 21 S HN 0.251 nan 8.310 nan 0.000 0.449 22 K N 2.251 122.722 120.400 0.119 0.000 2.057 22 K HA 0.069 4.383 4.320 -0.011 0.000 0.207 22 K C 1.974 178.660 176.600 0.143 0.000 1.049 22 K CA 1.555 57.912 56.287 0.116 0.000 0.931 22 K CB -0.897 31.663 32.500 0.100 0.000 0.714 22 K HN 0.222 nan 8.250 nan 0.000 0.440 23 A N 0.765 123.711 122.820 0.209 0.000 1.883 23 A HA -0.230 4.083 4.320 -0.011 0.000 0.217 23 A C 2.212 179.904 177.584 0.179 0.000 1.186 23 A CA 2.084 54.217 52.037 0.160 0.000 0.624 23 A CB -0.795 18.299 19.000 0.157 0.000 0.822 23 A HN 0.619 nan 8.150 nan 0.000 0.444 24 E N -0.052 120.350 120.200 0.337 0.000 2.058 24 E HA -0.269 4.075 4.350 -0.011 0.000 0.194 24 E C 2.117 178.789 176.600 0.120 0.000 0.997 24 E CA 1.656 58.212 56.400 0.260 0.000 0.801 24 E CB -0.194 29.737 29.700 0.386 0.000 0.746 24 E HN 0.558 nan 8.360 nan 0.000 0.450 25 K N 0.401 120.871 120.400 0.117 0.000 2.044 25 K HA -0.209 4.104 4.320 -0.011 0.000 0.210 25 K C 2.197 178.824 176.600 0.045 0.000 1.049 25 K CA 1.822 58.151 56.287 0.070 0.000 0.927 25 K CB -0.221 32.320 32.500 0.068 0.000 0.713 25 K HN 0.264 nan 8.250 nan 0.000 0.443 26 L N 0.497 121.748 121.223 0.047 0.000 2.131 26 L HA -0.093 4.241 4.340 -0.011 0.000 0.206 26 L C 2.477 179.349 176.870 0.003 0.000 1.087 26 L CA 0.548 55.403 54.840 0.025 0.000 0.767 26 L CB -0.286 41.793 42.059 0.034 0.000 0.917 26 L HN 0.156 nan 8.230 nan 0.000 0.441 27 I N 0.161 120.730 120.570 -0.002 0.000 2.163 27 I HA -0.344 3.820 4.170 -0.011 0.000 0.243 27 I C 2.556 178.655 176.117 -0.029 0.000 1.085 27 I CA 1.569 62.852 61.300 -0.028 0.000 1.347 27 I CB -0.307 37.662 38.000 -0.052 0.000 1.044 27 I HN 0.198 nan 8.210 nan 0.000 0.408 28 K N 0.281 120.671 120.400 -0.017 0.000 2.103 28 K HA -0.275 4.039 4.320 -0.011 0.000 0.207 28 K C 2.078 178.667 176.600 -0.019 0.000 1.048 28 K CA 1.804 58.079 56.287 -0.019 0.000 0.930 28 K CB -0.239 32.258 32.500 -0.006 0.000 0.716 28 K HN 0.399 nan 8.250 nan 0.000 0.444 29 E N 0.636 120.828 120.200 -0.013 0.000 2.106 29 E HA -0.164 4.179 4.350 -0.011 0.000 0.192 29 E C 1.911 178.491 176.600 -0.034 0.000 0.984 29 E CA 0.909 57.298 56.400 -0.018 0.000 0.806 29 E CB -0.001 29.694 29.700 -0.009 0.000 0.750 29 E HN 0.312 nan 8.360 nan 0.000 0.458 30 A N 0.551 123.346 122.820 -0.041 0.000 1.930 30 A HA -0.149 4.165 4.320 -0.011 0.000 0.217 30 A C 2.317 179.871 177.584 -0.050 0.000 1.175 30 A CA 1.675 53.677 52.037 -0.058 0.000 0.627 30 A CB -0.726 18.236 19.000 -0.063 0.000 0.815 30 A HN 0.334 nan 8.150 nan 0.000 0.443 31 S N -0.800 114.875 115.700 -0.042 0.000 2.382 31 S HA -0.153 4.311 4.470 -0.011 0.000 0.228 31 S C 2.106 176.682 174.600 -0.039 0.000 1.027 31 S CA 1.528 59.704 58.200 -0.041 0.000 0.991 31 S CB -0.272 62.902 63.200 -0.043 0.000 0.823 31 S HN 0.398 nan 8.310 nan 0.000 0.469 32 K N 1.023 121.402 120.400 -0.035 0.000 2.209 32 K HA 0.050 4.364 4.320 -0.011 0.000 0.204 32 K C 1.773 178.352 176.600 -0.034 0.000 1.048 32 K CA 1.061 57.329 56.287 -0.032 0.000 0.940 32 K CB -0.332 32.152 32.500 -0.025 0.000 0.729 32 K HN 0.573 nan 8.250 nan 0.000 0.451 33 Q N -1.047 118.729 119.800 -0.040 0.000 2.320 33 Q HA 0.102 4.435 4.340 -0.011 0.000 0.201 33 Q C 0.504 176.476 176.000 -0.047 0.000 0.910 33 Q CA 0.371 56.148 55.803 -0.044 0.000 0.946 33 Q CB 0.592 29.297 28.738 -0.054 0.000 1.062 33 Q HN 0.446 nan 8.270 nan 0.000 0.503 34 G N 0.323 109.096 108.800 -0.045 0.000 2.157 34 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.239 34 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.239 34 G C 0.223 175.096 174.900 -0.045 0.000 0.982 34 G CA -0.131 44.941 45.100 -0.046 0.000 0.650 34 G HN 0.495 nan 8.290 nan 0.000 0.527 35 A N -0.346 122.448 122.820 -0.043 0.000 2.477 35 A HA 0.623 4.937 4.320 -0.011 0.000 0.246 35 A C 1.085 178.666 177.584 -0.004 0.000 1.078 35 A CA 1.326 53.345 52.037 -0.030 0.000 0.770 35 A CB 0.356 19.333 19.000 -0.038 0.000 1.011 35 A HN 0.503 nan 8.150 nan 0.000 0.494 36 Q N 0.320 120.137 119.800 0.027 0.000 2.391 36 Q HA 0.291 4.624 4.340 -0.011 0.000 0.211 36 Q C -0.261 175.870 176.000 0.219 0.000 0.908 36 Q CA 0.345 56.202 55.803 0.090 0.000 0.920 36 Q CB 0.454 29.211 28.738 0.030 0.000 1.056 36 Q HN 0.668 nan 8.270 nan 0.000 0.523 37 L N 0.304 121.621 121.223 0.156 0.000 2.385 37 L HA 0.561 4.895 4.340 -0.011 0.000 0.273 37 L C -1.611 175.308 176.870 0.080 0.000 0.990 37 L CA -0.846 54.089 54.840 0.159 0.000 0.821 37 L CB 2.122 44.261 42.059 0.133 0.000 1.279 37 L HN -0.273 nan 8.230 nan 0.000 0.412 38 V N 5.425 125.382 119.914 0.071 0.000 2.531 38 V HA 0.570 4.683 4.120 -0.011 0.000 0.301 38 V C -0.604 175.515 176.094 0.042 0.000 1.034 38 V CA -0.708 61.612 62.300 0.032 0.000 0.865 38 V CB 1.918 33.740 31.823 -0.001 0.000 0.995 38 V HN 0.517 nan 8.190 nan 0.000 0.424 39 V N 6.056 126.007 119.914 0.062 0.000 2.435 39 V HA 0.546 4.660 4.120 -0.011 0.000 0.290 39 V C -0.241 175.888 176.094 0.058 0.000 1.030 39 V CA -0.505 61.841 62.300 0.076 0.000 0.881 39 V CB 1.533 33.426 31.823 0.118 0.000 0.983 39 V HN 0.581 nan 8.190 nan 0.000 0.445 40 L N 6.603 127.838 121.223 0.020 0.000 2.331 40 L HA 0.677 5.010 4.340 -0.011 0.000 0.268 40 L C -2.301 174.599 176.870 0.051 0.000 1.015 40 L CA -1.890 52.938 54.840 -0.021 0.000 0.807 40 L CB 1.366 43.295 42.059 -0.217 0.000 1.293 40 L HN 0.407 nan 8.230 nan 0.000 0.451 41 P HA 0.092 nan 4.420 nan 0.000 0.274 41 P C -1.058 176.329 177.300 0.146 0.000 1.256 41 P CA -0.598 62.542 63.100 0.067 0.000 0.795 41 P CB 0.362 32.076 31.700 0.024 0.000 1.038 42 E N 1.728 121.989 120.200 0.101 0.000 2.442 42 E HA -0.052 4.292 4.350 -0.011 0.000 0.262 42 E C -0.089 176.620 176.600 0.182 0.000 1.004 42 E CA -0.147 56.349 56.400 0.159 0.000 0.928 42 E CB -0.376 29.419 29.700 0.160 0.000 0.937 42 E HN 0.331 nan 8.360 nan 0.000 0.446 43 L N 4.625 125.973 121.223 0.209 0.000 3.833 43 L HA -0.285 4.048 4.340 -0.011 0.000 0.447 43 L C 0.848 177.793 176.870 0.124 0.000 1.213 43 L CA 0.422 55.372 54.840 0.183 0.000 0.801 43 L CB -1.888 40.312 42.059 0.235 0.000 1.676 43 L HN 0.669 nan 8.230 nan 0.000 0.883 44 F N 0.279 120.289 119.950 0.100 0.000 2.293 44 F HA -0.123 4.401 4.527 -0.004 0.000 0.300 44 F C 1.975 177.817 175.800 0.071 0.000 1.086 44 F CA 1.423 59.466 58.000 0.072 0.000 1.375 44 F CB -0.195 38.863 39.000 0.098 0.000 1.045 44 F HN 0.402 nan 8.300 nan 0.000 0.516 45 D N 0.221 120.013 120.400 -1.013 0.000 2.183 45 D HA -0.117 4.517 4.640 -0.011 0.000 0.205 45 D C 1.873 177.944 176.300 -0.382 0.000 0.962 45 D CA 1.824 55.281 54.000 -0.906 0.000 0.849 45 D CB -1.353 39.011 40.800 -0.726 0.000 0.978 45 D HN 0.462 nan 8.370 nan 0.000 0.488 46 T N -3.786 110.683 114.554 -0.142 0.000 3.015 46 T HA 0.450 4.794 4.350 -0.011 0.000 0.250 46 T C 1.287 176.048 174.700 0.102 0.000 1.057 46 T CA 0.387 62.516 62.100 0.048 0.000 1.066 46 T CB 0.065 69.085 68.868 0.253 0.000 0.959 46 T HN 0.538 nan 8.240 nan 0.000 0.488 47 G N 0.823 109.641 108.800 0.029 0.000 2.725 47 G HA2 -0.190 3.763 3.960 -0.011 0.000 0.220 47 G HA3 -0.190 3.763 3.960 -0.011 0.000 0.220 47 G C -0.141 174.670 174.900 -0.147 0.000 1.357 47 G CA 0.143 45.225 45.100 -0.031 0.000 0.866 47 G HN 0.509 nan 8.290 nan 0.000 0.548 48 Y N 0.105 120.128 120.300 -0.462 0.000 2.784 48 Y HA 0.391 4.935 4.550 -0.010 0.000 0.267 48 Y C 1.579 177.037 175.900 -0.738 0.000 1.117 48 Y CA 0.695 58.519 58.100 -0.460 0.000 1.231 48 Y CB 0.453 38.894 38.460 -0.033 0.000 1.441 48 Y HN 0.537 nan 8.280 nan 0.000 0.469 49 N N 1.874 120.424 118.700 -0.250 0.000 3.178 49 N HA 0.103 4.837 4.740 -0.011 0.000 0.300 49 N C -1.493 173.863 175.510 -0.258 0.000 1.242 49 N CA -0.044 52.962 53.050 -0.073 0.000 1.192 49 N CB -0.997 37.609 38.487 0.198 0.000 1.463 49 N HN 0.056 nan 8.380 nan 0.000 0.539 50 F N 0.040 119.869 119.950 -0.202 0.000 2.406 50 F HA 0.211 4.734 4.527 -0.006 0.000 0.327 50 F C 1.840 177.501 175.800 -0.232 0.000 1.153 50 F CA -0.308 57.423 58.000 -0.448 0.000 1.218 50 F CB 0.808 39.100 39.000 -1.181 0.000 1.215 50 F HN 0.255 nan 8.300 nan 0.000 0.570 51 E N -0.124 120.123 120.200 0.078 0.000 2.364 51 E HA 0.014 4.357 4.350 -0.011 0.000 0.203 51 E C 0.067 176.813 176.600 0.243 0.000 0.888 51 E CA 0.626 57.134 56.400 0.180 0.000 0.989 51 E CB 0.571 30.331 29.700 0.099 0.000 0.985 51 E HN 0.703 nan 8.360 nan 0.000 0.499 52 T N -2.087 112.546 114.554 0.131 0.000 2.908 52 T HA 0.445 4.788 4.350 -0.011 0.000 0.290 52 T C 0.743 175.510 174.700 0.112 0.000 1.034 52 T CA -0.747 61.450 62.100 0.162 0.000 1.010 52 T CB 2.496 71.385 68.868 0.035 0.000 1.068 52 T HN -0.081 nan 8.240 nan 0.000 0.481 53 R N 0.644 121.274 120.500 0.217 0.000 2.096 53 R HA -0.129 4.204 4.340 -0.011 0.000 0.235 53 R C 2.302 178.564 176.300 -0.063 0.000 1.127 53 R CA 2.074 58.235 56.100 0.102 0.000 0.968 53 R CB -0.243 30.096 30.300 0.064 0.000 0.861 53 R HN 0.946 nan 8.270 nan 0.000 0.440 54 E N 0.771 120.943 120.200 -0.047 0.000 2.153 54 E HA -0.254 4.089 4.350 -0.011 0.000 0.194 54 E C 1.609 178.181 176.600 -0.047 0.000 0.988 54 E CA 1.634 58.013 56.400 -0.034 0.000 0.811 54 E CB -0.218 29.455 29.700 -0.045 0.000 0.746 54 E HN 0.656 nan 8.360 nan 0.000 0.466 55 E N 0.954 121.092 120.200 -0.104 0.000 2.150 55 E HA -0.168 4.175 4.350 -0.011 0.000 0.193 55 E C 2.256 178.719 176.600 -0.229 0.000 0.985 55 E CA 1.301 57.631 56.400 -0.117 0.000 0.814 55 E CB -0.197 29.463 29.700 -0.065 0.000 0.752 55 E HN 0.249 nan 8.360 nan 0.000 0.466 56 V N -0.079 119.545 119.914 -0.483 0.000 2.535 56 V HA -0.100 4.014 4.120 -0.011 0.000 0.246 56 V C 1.916 177.803 176.094 -0.345 0.000 1.045 56 V CA 1.202 63.089 62.300 -0.688 0.000 1.058 56 V CB -0.459 30.386 31.823 -1.630 0.000 0.689 56 V HN 0.372 nan 8.190 nan 0.000 0.461 57 F N 2.349 122.098 119.950 -0.335 0.000 2.126 57 F HA -0.212 4.319 4.527 0.006 0.000 0.299 57 F C 2.505 178.221 175.800 -0.140 0.000 1.096 57 F CA 2.459 60.336 58.000 -0.205 0.000 1.255 57 F CB -0.284 38.618 39.000 -0.164 0.000 0.997 57 F HN 0.490 nan 8.300 nan 0.000 0.479 58 E N 0.844 121.070 120.200 0.043 0.000 2.268 58 E HA -0.210 4.134 4.350 -0.011 0.000 0.195 58 E C 1.858 178.396 176.600 -0.102 0.000 0.995 58 E CA 1.732 58.132 56.400 0.000 0.000 0.836 58 E CB -0.759 28.963 29.700 0.037 0.000 0.763 58 E HN 0.737 nan 8.360 nan 0.000 0.491 59 I N -2.264 118.222 120.570 -0.140 0.000 4.035 59 I HA 0.377 4.541 4.170 -0.011 0.000 0.321 59 I C 1.059 177.090 176.117 -0.143 0.000 1.289 59 I CA -0.394 60.831 61.300 -0.125 0.000 1.236 59 I CB 0.333 38.273 38.000 -0.098 0.000 1.076 59 I HN -0.015 nan 8.210 nan 0.000 0.418 60 A N 2.282 124.977 122.820 -0.207 0.000 2.498 60 A HA 0.330 4.644 4.320 -0.011 0.000 0.239 60 A C -0.003 177.488 177.584 -0.156 0.000 1.068 60 A CA 0.072 52.009 52.037 -0.167 0.000 0.766 60 A CB 0.214 19.093 19.000 -0.201 0.000 1.003 60 A HN 0.436 nan 8.150 nan 0.000 0.497 61 Q N 1.000 120.758 119.800 -0.070 0.000 2.226 61 Q HA 0.332 4.666 4.340 -0.011 0.000 0.256 61 Q C -0.526 175.446 176.000 -0.046 0.000 0.962 61 Q CA -0.396 55.377 55.803 -0.050 0.000 0.887 61 Q CB 1.593 30.336 28.738 0.008 0.000 1.282 61 Q HN 0.716 nan 8.270 nan 0.000 0.449 62 K N 1.071 121.437 120.400 -0.056 0.000 2.202 62 K HA 0.419 4.732 4.320 -0.011 0.000 0.264 62 K C -0.118 176.439 176.600 -0.072 0.000 1.010 62 K CA -0.115 56.141 56.287 -0.053 0.000 0.940 62 K CB 0.681 33.147 32.500 -0.057 0.000 0.983 62 K HN 0.413 nan 8.250 nan 0.000 0.475 63 I N 4.003 124.516 120.570 -0.095 0.000 2.404 63 I HA 0.198 4.361 4.170 -0.011 0.000 0.293 63 I C -1.507 174.401 176.117 -0.347 0.000 0.992 63 I CA -1.843 59.325 61.300 -0.221 0.000 1.149 63 I CB 1.986 39.893 38.000 -0.155 0.000 1.315 63 I HN 0.566 nan 8.210 nan 0.000 0.446 64 P HA 0.034 nan 4.420 nan 0.000 0.267 64 P C 0.563 177.698 177.300 -0.276 0.000 1.289 64 P CA 0.306 63.026 63.100 -0.632 0.000 0.866 64 P CB 0.319 31.380 31.700 -1.065 0.000 1.309 65 E N 0.462 120.553 120.200 -0.182 0.000 2.371 65 E HA 0.043 4.387 4.350 -0.011 0.000 0.194 65 E C 0.894 177.455 176.600 -0.065 0.000 1.012 65 E CA 0.295 56.635 56.400 -0.099 0.000 0.860 65 E CB -0.572 29.086 29.700 -0.071 0.000 0.811 65 E HN 0.067 nan 8.360 nan 0.000 0.502 66 G N 0.959 109.720 108.800 -0.066 0.000 2.557 66 G HA2 0.089 4.042 3.960 -0.011 0.000 0.292 66 G HA3 0.089 4.042 3.960 -0.011 0.000 0.292 66 G C 0.381 175.275 174.900 -0.010 0.000 1.237 66 G CA -0.403 44.677 45.100 -0.033 0.000 0.978 66 G HN 0.052 nan 8.290 nan 0.000 0.498 67 E N -0.915 119.297 120.200 0.020 0.000 2.204 67 E HA -0.101 4.243 4.350 -0.011 0.000 0.194 67 E C 2.528 179.115 176.600 -0.022 0.000 0.989 67 E CA 1.432 57.850 56.400 0.029 0.000 0.824 67 E CB 0.035 29.796 29.700 0.101 0.000 0.756 67 E HN 0.442 nan 8.360 nan 0.000 0.477 68 T N 0.176 114.767 114.554 0.063 0.000 2.770 68 T HA -0.083 4.261 4.350 -0.011 0.000 0.263 68 T C 2.006 176.776 174.700 0.118 0.000 1.039 68 T CA 1.443 63.602 62.100 0.099 0.000 1.142 68 T CB -0.244 68.757 68.868 0.223 0.000 0.868 68 T HN 0.146 nan 8.240 nan 0.000 0.435 69 T N 2.151 116.747 114.554 0.071 0.000 2.867 69 T HA -0.107 4.236 4.350 -0.011 0.000 0.268 69 T C 2.487 177.196 174.700 0.015 0.000 1.057 69 T CA 1.702 63.833 62.100 0.051 0.000 1.136 69 T CB -0.612 68.234 68.868 -0.037 0.000 0.874 69 T HN 0.672 nan 8.240 nan 0.000 0.466 70 T N 0.706 115.256 114.554 -0.006 0.000 2.821 70 T HA -0.071 4.273 4.350 -0.011 0.000 0.267 70 T C 1.762 176.447 174.700 -0.024 0.000 1.046 70 T CA 0.709 62.799 62.100 -0.017 0.000 1.139 70 T CB -0.813 68.047 68.868 -0.013 0.000 0.871 70 T HN 0.317 nan 8.240 nan 0.000 0.454 71 F N 2.337 122.172 119.950 -0.191 0.000 2.095 71 F HA 0.065 4.585 4.527 -0.011 0.000 0.298 71 F C 1.925 177.647 175.800 -0.129 0.000 1.104 71 F CA 1.070 58.926 58.000 -0.239 0.000 1.232 71 F CB -0.553 38.099 39.000 -0.580 0.000 0.987 71 F HN 0.091 nan 8.300 nan 0.000 0.475 72 L N -0.405 120.663 121.223 -0.259 0.000 2.093 72 L HA -0.235 4.099 4.340 -0.011 0.000 0.208 72 L C 2.584 179.294 176.870 -0.266 0.000 1.085 72 L CA 1.423 56.073 54.840 -0.317 0.000 0.755 72 L CB -0.611 41.435 42.059 -0.022 0.000 0.904 72 L HN 0.251 nan 8.230 nan 0.000 0.435 73 M N -0.496 119.012 119.600 -0.153 0.000 2.117 73 M HA -0.226 4.247 4.480 -0.011 0.000 0.262 73 M C 1.758 177.961 176.300 -0.163 0.000 1.065 73 M CA 1.602 56.833 55.300 -0.116 0.000 1.114 73 M CB -0.417 32.155 32.600 -0.047 0.000 1.361 73 M HN 0.184 nan 8.290 nan 0.000 0.408 74 D N -0.104 120.176 120.400 -0.201 0.000 2.097 74 D HA -0.122 4.511 4.640 -0.011 0.000 0.195 74 D C 2.085 178.242 176.300 -0.238 0.000 0.989 74 D CA 1.267 55.156 54.000 -0.185 0.000 0.827 74 D CB -0.381 40.328 40.800 -0.152 0.000 0.966 74 D HN 0.155 nan 8.370 nan 0.000 0.456 75 V N 1.290 120.970 119.914 -0.391 0.000 2.358 75 V HA -0.204 3.910 4.120 -0.011 0.000 0.246 75 V C 2.498 178.450 176.094 -0.236 0.000 1.047 75 V CA 1.743 63.833 62.300 -0.351 0.000 1.035 75 V CB -0.816 30.691 31.823 -0.527 0.000 0.658 75 V HN 0.180 nan 8.190 nan 0.000 0.452 76 A N 0.256 122.936 122.820 -0.233 0.000 1.933 76 A HA -0.247 4.066 4.320 -0.011 0.000 0.218 76 A C 2.402 179.871 177.584 -0.191 0.000 1.175 76 A CA 2.035 53.947 52.037 -0.208 0.000 0.628 76 A CB -0.546 18.325 19.000 -0.215 0.000 0.814 76 A HN 0.523 nan 8.150 nan 0.000 0.444 77 R N -0.323 120.079 120.500 -0.163 0.000 2.073 77 R HA -0.195 4.138 4.340 -0.011 0.000 0.234 77 R C 1.906 178.140 176.300 -0.109 0.000 1.134 77 R CA 2.017 58.041 56.100 -0.127 0.000 0.952 77 R CB -0.415 29.824 30.300 -0.101 0.000 0.850 77 R HN 0.459 nan 8.270 nan 0.000 0.433 78 D N -0.669 119.665 120.400 -0.110 0.000 2.117 78 D HA -0.121 4.512 4.640 -0.011 0.000 0.198 78 D C 1.661 177.911 176.300 -0.084 0.000 0.982 78 D CA 2.052 55.999 54.000 -0.087 0.000 0.828 78 D CB 0.010 40.758 40.800 -0.086 0.000 0.967 78 D HN 0.463 nan 8.370 nan 0.000 0.464 79 T N -4.411 110.082 114.554 -0.102 0.000 3.037 79 T HA 0.335 4.678 4.350 -0.011 0.000 0.251 79 T C 1.724 176.367 174.700 -0.096 0.000 1.079 79 T CA 0.669 62.715 62.100 -0.089 0.000 1.067 79 T CB 0.415 69.229 68.868 -0.090 0.000 0.948 79 T HN 0.225 nan 8.240 nan 0.000 0.496 80 G N 1.323 110.049 108.800 -0.124 0.000 2.159 80 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.256 80 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.256 80 G C 0.215 175.017 174.900 -0.164 0.000 0.977 80 G CA 0.325 45.342 45.100 -0.139 0.000 0.652 80 G HN 1.439 nan 8.290 nan 0.000 0.531 81 V N -2.686 117.136 119.914 -0.153 0.000 3.134 81 V HA 0.850 4.963 4.120 -0.011 0.000 0.313 81 V C 0.337 176.306 176.094 -0.208 0.000 1.069 81 V CA -1.878 60.368 62.300 -0.090 0.000 1.048 81 V CB 1.113 32.920 31.823 -0.028 0.000 1.119 81 V HN 0.255 nan 8.190 nan 0.000 0.461 82 Y N 1.527 121.844 120.300 0.028 0.000 2.334 82 Y HA 0.741 5.285 4.550 -0.010 0.000 0.328 82 Y C 0.284 176.183 175.900 -0.001 0.000 1.130 82 Y CA -0.447 57.668 58.100 0.026 0.000 1.163 82 Y CB 1.535 40.043 38.460 0.080 0.000 1.207 82 Y HN 0.519 nan 8.280 nan 0.000 0.471 83 I N 3.270 123.899 120.570 0.099 0.000 2.498 83 I HA 0.433 4.596 4.170 -0.011 0.000 0.290 83 I C -1.256 174.889 176.117 0.046 0.000 1.032 83 I CA -1.022 60.300 61.300 0.037 0.000 1.073 83 I CB 1.938 39.917 38.000 -0.034 0.000 1.251 83 I HN 0.200 nan 8.210 nan 0.000 0.426 84 V N 4.929 124.875 119.914 0.052 0.000 2.409 84 V HA 0.820 4.933 4.120 -0.011 0.000 0.291 84 V C -0.092 176.051 176.094 0.082 0.000 1.020 84 V CA -0.400 61.941 62.300 0.068 0.000 0.848 84 V CB 1.461 33.336 31.823 0.087 0.000 0.990 84 V HN 0.840 nan 8.190 nan 0.000 0.430 85 A N 3.463 126.359 122.820 0.126 0.000 2.422 85 A HA 0.843 5.156 4.320 -0.011 0.000 0.302 85 A C 0.085 177.843 177.584 0.289 0.000 1.041 85 A CA -0.215 51.925 52.037 0.172 0.000 0.708 85 A CB 1.631 20.705 19.000 0.124 0.000 1.257 85 A HN 1.044 nan 8.150 nan 0.000 0.414 86 G N 0.458 109.454 108.800 0.327 0.000 2.380 86 G HA2 0.525 4.479 3.960 -0.011 0.000 0.262 86 G HA3 0.525 4.479 3.960 -0.011 0.000 0.262 86 G C -0.111 175.000 174.900 0.351 0.000 1.243 86 G CA 0.540 45.824 45.100 0.308 0.000 0.865 86 G HN 1.152 nan 8.290 nan 0.000 0.513 87 T N -0.203 114.497 114.554 0.243 0.000 2.932 87 T HA 0.587 4.931 4.350 -0.011 0.000 0.318 87 T C -0.249 174.544 174.700 0.156 0.000 1.265 87 T CA 0.002 62.211 62.100 0.182 0.000 1.036 87 T CB 1.294 70.285 68.868 0.204 0.000 1.209 87 T HN 1.152 nan 8.240 nan 0.000 0.484 88 A N 3.138 126.056 122.820 0.164 0.000 2.404 88 A HA 0.506 4.819 4.320 -0.011 0.000 0.273 88 A C 0.250 177.939 177.584 0.176 0.000 1.144 88 A CA -0.321 51.865 52.037 0.249 0.000 0.806 88 A CB -0.050 19.126 19.000 0.292 0.000 1.080 88 A HN 0.811 nan 8.150 nan 0.000 0.509 89 E N 2.923 123.253 120.200 0.216 0.000 2.146 89 E HA 0.235 4.579 4.350 -0.011 0.000 0.282 89 E C -0.321 176.365 176.600 0.144 0.000 0.989 89 E CA -0.525 55.976 56.400 0.168 0.000 0.799 89 E CB 0.570 30.396 29.700 0.211 0.000 1.088 89 E HN 0.588 nan 8.360 nan 0.000 0.397 90 K N 4.196 124.606 120.400 0.017 0.000 2.276 90 K HA 0.075 4.389 4.320 -0.011 0.000 0.285 90 K C -1.121 175.498 176.600 0.033 0.000 1.062 90 K CA -0.345 55.901 56.287 -0.067 0.000 0.918 90 K CB 0.711 33.048 32.500 -0.272 0.000 1.055 90 K HN 0.355 nan 8.250 nan 0.000 0.477 91 D N 4.046 124.511 120.400 0.109 0.000 2.389 91 D HA 0.331 4.965 4.640 -0.011 0.000 0.256 91 D C 0.471 176.851 176.300 0.134 0.000 1.239 91 D CA 0.667 54.756 54.000 0.149 0.000 0.925 91 D CB 0.789 41.767 40.800 0.296 0.000 1.145 91 D HN 0.818 nan 8.370 nan 0.000 0.542 92 G N 4.369 113.227 108.800 0.097 0.000 2.557 92 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.292 92 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.292 92 G C 0.500 175.512 174.900 0.187 0.000 1.162 92 G CA 0.373 45.540 45.100 0.111 0.000 0.964 92 G HN 0.522 nan 8.290 nan 0.000 0.541 93 D N 0.668 121.171 120.400 0.173 0.000 2.363 93 D HA 0.442 5.076 4.640 -0.011 0.000 0.214 93 D C 0.336 176.765 176.300 0.214 0.000 1.093 93 D CA 0.513 54.628 54.000 0.191 0.000 0.837 93 D CB 1.311 42.132 40.800 0.035 0.000 0.948 93 D HN 0.293 nan 8.370 nan 0.000 0.507 94 V N 0.933 120.979 119.914 0.220 0.000 3.040 94 V HA 0.356 4.469 4.120 -0.011 0.000 0.312 94 V C -1.177 174.937 176.094 0.033 0.000 1.115 94 V CA -0.795 61.541 62.300 0.060 0.000 0.998 94 V CB 3.143 34.923 31.823 -0.072 0.000 1.042 94 V HN -0.154 nan 8.190 nan 0.000 0.433 95 L N 3.040 124.221 121.223 -0.070 0.000 2.346 95 L HA 0.632 4.966 4.340 -0.011 0.000 0.274 95 L C -0.933 175.890 176.870 -0.079 0.000 1.007 95 L CA -0.624 54.228 54.840 0.021 0.000 0.818 95 L CB 1.484 43.580 42.059 0.062 0.000 1.284 95 L HN 0.519 nan 8.230 nan 0.000 0.424 96 Y N 1.047 121.538 120.300 0.318 0.000 2.509 96 Y HA 0.409 4.951 4.550 -0.014 0.000 0.341 96 Y C 0.620 176.581 175.900 0.101 0.000 1.038 96 Y CA -0.766 57.477 58.100 0.237 0.000 1.089 96 Y CB 1.362 39.862 38.460 0.068 0.000 1.241 96 Y HN 0.484 nan 8.280 nan 0.000 0.468 97 N N 1.578 120.193 118.700 -0.142 0.000 2.469 97 N HA 0.234 4.968 4.740 -0.011 0.000 0.239 97 N C -1.343 174.103 175.510 -0.107 0.000 1.053 97 N CA 0.173 52.911 53.050 -0.520 0.000 0.937 97 N CB 0.424 38.381 38.487 -0.883 0.000 1.163 97 N HN 0.622 nan 8.380 nan 0.000 0.509 98 S N 0.991 116.698 115.700 0.013 0.000 2.689 98 S HA 0.885 5.349 4.470 -0.011 0.000 0.306 98 S C -0.761 173.940 174.600 0.168 0.000 1.104 98 S CA -0.789 57.454 58.200 0.072 0.000 0.973 98 S CB 1.743 64.999 63.200 0.093 0.000 1.121 98 S HN 0.659 nan 8.310 nan 0.000 0.523 99 A N 1.179 124.137 122.820 0.230 0.000 2.356 99 A HA 0.751 5.065 4.320 -0.011 0.000 0.310 99 A C -0.446 177.276 177.584 0.230 0.000 1.075 99 A CA -0.786 51.411 52.037 0.268 0.000 0.746 99 A CB 0.785 19.992 19.000 0.345 0.000 1.221 99 A HN 0.939 nan 8.150 nan 0.000 0.443 100 V N 0.433 120.473 119.914 0.210 0.000 2.612 100 V HA 0.847 4.960 4.120 -0.011 0.000 0.301 100 V C -0.311 175.825 176.094 0.071 0.000 1.046 100 V CA -0.728 61.690 62.300 0.195 0.000 0.946 100 V CB 1.331 33.317 31.823 0.271 0.000 1.003 100 V HN 0.621 nan 8.190 nan 0.000 0.459 101 V N 4.866 124.727 119.914 -0.089 0.000 2.409 101 V HA 0.715 4.829 4.120 -0.011 0.000 0.291 101 V C 0.013 176.026 176.094 -0.134 0.000 1.020 101 V CA -0.201 61.974 62.300 -0.207 0.000 0.848 101 V CB 1.296 32.762 31.823 -0.596 0.000 0.990 101 V HN 1.118 nan 8.190 nan 0.000 0.430 102 V N 2.066 121.970 119.914 -0.015 0.000 2.962 102 V HA 1.125 5.238 4.120 -0.011 0.000 0.313 102 V C 0.041 176.118 176.094 -0.029 0.000 1.099 102 V CA -0.064 62.237 62.300 0.002 0.000 0.971 102 V CB 1.746 33.587 31.823 0.031 0.000 1.028 102 V HN 0.951 nan 8.190 nan 0.000 0.430 103 G N 1.478 110.209 108.800 -0.116 0.000 3.086 103 G HA2 0.701 4.655 3.960 -0.011 0.000 0.282 103 G HA3 0.701 4.655 3.960 -0.011 0.000 0.282 103 G C -2.642 172.039 174.900 -0.364 0.000 1.343 103 G CA -1.112 43.707 45.100 -0.469 0.000 0.895 103 G HN 0.499 nan 8.290 nan 0.000 0.557 104 P HA -0.015 nan 4.420 nan 0.000 0.222 104 P C 1.539 178.760 177.300 -0.132 0.000 1.147 104 P CA 0.760 63.708 63.100 -0.254 0.000 0.790 104 P CB 0.270 31.825 31.700 -0.241 0.000 0.780 105 R N -0.862 119.582 120.500 -0.093 0.000 2.297 105 R HA 0.261 4.594 4.340 -0.011 0.000 0.197 105 R C 0.764 177.061 176.300 -0.006 0.000 0.943 105 R CA 0.787 56.871 56.100 -0.025 0.000 1.038 105 R CB -0.067 30.242 30.300 0.015 0.000 0.957 105 R HN 0.189 nan 8.270 nan 0.000 0.484 106 G N 0.065 108.855 108.800 -0.016 0.000 2.342 106 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.220 106 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.220 106 G C -1.120 173.834 174.900 0.090 0.000 1.243 106 G CA -0.357 44.766 45.100 0.037 0.000 1.083 106 G HN 0.151 nan 8.290 nan 0.000 0.500 107 F N 1.532 121.471 119.950 -0.019 0.000 2.538 107 F HA 0.609 5.136 4.527 -0.000 0.000 0.371 107 F C 1.470 177.269 175.800 -0.002 0.000 1.087 107 F CA 0.127 58.118 58.000 -0.015 0.000 1.250 107 F CB 0.275 39.271 39.000 -0.006 0.000 1.110 107 F HN 0.417 nan 8.300 nan 0.000 0.570 108 I N 3.388 123.563 120.570 -0.658 0.000 2.899 108 I HA 0.354 4.518 4.170 -0.011 0.000 0.257 108 I C 1.202 176.742 176.117 -0.962 0.000 1.115 108 I CA 0.532 61.477 61.300 -0.592 0.000 1.451 108 I CB -0.141 37.678 38.000 -0.301 0.000 1.251 108 I HN 0.726 nan 8.210 nan 0.000 0.456 109 G N 1.047 109.046 108.800 -1.335 0.000 2.430 109 G HA2 0.424 4.378 3.960 -0.011 0.000 0.300 109 G HA3 0.424 4.378 3.960 -0.011 0.000 0.300 109 G C -1.847 172.797 174.900 -0.428 0.000 1.330 109 G CA -0.619 43.941 45.100 -0.901 0.000 0.813 109 G HN 0.121 nan 8.290 nan 0.000 0.487 110 K N -1.438 119.033 120.400 0.119 0.000 2.482 110 K HA 0.758 5.072 4.320 -0.011 0.000 0.257 110 K C -2.012 174.824 176.600 0.393 0.000 0.969 110 K CA -1.068 55.374 56.287 0.258 0.000 0.842 110 K CB 2.845 35.537 32.500 0.319 0.000 1.359 110 K HN 0.709 nan 8.250 nan 0.000 0.441 111 Y N 0.931 121.362 120.300 0.218 0.000 2.462 111 Y HA 0.497 5.041 4.550 -0.010 0.000 0.346 111 Y C -1.375 174.576 175.900 0.085 0.000 0.976 111 Y CA -0.944 57.265 58.100 0.182 0.000 1.044 111 Y CB 2.232 40.846 38.460 0.257 0.000 1.230 111 Y HN 0.661 nan 8.280 nan 0.000 0.455 112 R N 4.452 124.394 120.500 -0.931 0.000 2.393 112 R HA 0.286 4.619 4.340 -0.011 0.000 0.315 112 R C -0.947 174.699 176.300 -1.089 0.000 0.952 112 R CA -1.140 54.511 56.100 -0.748 0.000 0.842 112 R CB 1.567 31.556 30.300 -0.518 0.000 1.163 112 R HN 0.649 nan 8.270 nan 0.000 0.450 113 K N 4.143 124.208 120.400 -0.559 0.000 2.405 113 K HA -0.083 4.231 4.320 -0.011 0.000 0.273 113 K C 0.827 177.357 176.600 -0.118 0.000 1.116 113 K CA 0.130 56.327 56.287 -0.151 0.000 1.155 113 K CB 0.403 32.975 32.500 0.121 0.000 0.858 113 K HN 0.553 nan 8.250 nan 0.000 0.477 114 I N 3.380 123.891 120.570 -0.097 0.000 2.406 114 I HA -0.133 4.031 4.170 -0.011 0.000 0.249 114 I C 0.353 176.306 176.117 -0.272 0.000 1.122 114 I CA 0.955 62.080 61.300 -0.292 0.000 1.431 114 I CB -0.693 36.957 38.000 -0.584 0.000 1.087 114 I HN 0.616 nan 8.210 nan 0.000 0.424 115 H N 1.511 120.648 119.070 0.112 0.000 2.700 115 H HA 0.440 4.990 4.556 -0.011 0.000 0.269 115 H C -0.085 175.485 175.328 0.404 0.000 1.222 115 H CA -0.489 55.639 56.048 0.134 0.000 1.254 115 H CB 0.370 30.068 29.762 -0.107 0.000 1.413 115 H HN 0.009 nan 8.280 nan 0.000 0.507 116 L N 2.602 124.059 121.223 0.389 0.000 2.485 116 L HA 0.050 4.383 4.340 -0.011 0.000 0.275 116 L C -0.023 177.129 176.870 0.470 0.000 1.207 116 L CA 0.213 55.282 54.840 0.382 0.000 0.855 116 L CB 0.370 42.565 42.059 0.227 0.000 1.114 116 L HN 0.514 nan 8.230 nan 0.000 0.485 117 F N 3.239 123.333 119.950 0.240 0.000 2.426 117 F HA 0.333 4.853 4.527 -0.012 0.000 0.348 117 F C 0.350 176.240 175.800 0.150 0.000 1.124 117 F CA -0.202 57.797 58.000 -0.002 0.000 1.008 117 F CB 0.512 39.488 39.000 -0.041 0.000 1.139 117 F HN 0.451 nan 8.300 nan 0.000 0.452 118 Y N 3.468 123.297 120.300 -0.786 0.000 2.877 118 Y HA -0.451 4.092 4.550 -0.012 0.000 0.467 118 Y C 1.620 177.331 175.900 -0.316 0.000 1.184 118 Y CA 1.673 59.356 58.100 -0.695 0.000 2.567 118 Y CB -0.639 37.219 38.460 -1.003 0.000 1.217 118 Y HN 0.672 nan 8.280 nan 0.000 0.629 119 R N 0.862 121.291 120.500 -0.118 0.000 2.280 119 R HA -0.056 4.278 4.340 -0.011 0.000 0.207 119 R C 1.802 178.128 176.300 0.042 0.000 1.043 119 R CA 1.046 57.108 56.100 -0.063 0.000 1.006 119 R CB -0.280 30.192 30.300 0.287 0.000 0.885 119 R HN 0.607 nan 8.270 nan 0.000 0.467 120 E N 1.118 121.452 120.200 0.224 0.000 2.147 120 E HA -0.258 4.086 4.350 -0.011 0.000 0.199 120 E C 1.440 178.171 176.600 0.219 0.000 1.005 120 E CA 1.403 58.068 56.400 0.441 0.000 0.810 120 E CB -0.001 29.975 29.700 0.460 0.000 0.736 120 E HN 0.336 nan 8.360 nan 0.000 0.460 121 K N -0.068 120.269 120.400 -0.104 0.000 2.281 121 K HA -0.155 4.159 4.320 -0.011 0.000 0.203 121 K C 1.634 178.001 176.600 -0.387 0.000 1.046 121 K CA 1.064 57.199 56.287 -0.253 0.000 0.938 121 K CB -0.163 32.098 32.500 -0.397 0.000 0.737 121 K HN 0.131 nan 8.250 nan 0.000 0.458 122 F N -0.712 118.994 119.950 -0.407 0.000 2.558 122 F HA 0.028 4.547 4.527 -0.013 0.000 0.298 122 F C 1.414 176.751 175.800 -0.771 0.000 1.119 122 F CA 0.618 58.205 58.000 -0.689 0.000 1.451 122 F CB -0.055 38.311 39.000 -1.057 0.000 1.091 122 F HN -0.081 nan 8.300 nan 0.000 0.563 123 F N -2.560 117.370 119.950 -0.033 0.000 2.637 123 F HA 0.281 4.803 4.527 -0.009 0.000 0.284 123 F C 0.284 175.748 175.800 -0.559 0.000 1.105 123 F CA -0.620 57.151 58.000 -0.382 0.000 1.356 123 F CB -0.342 38.281 39.000 -0.630 0.000 1.096 123 F HN -0.365 nan 8.300 nan 0.000 0.616 124 F N 0.514 120.541 119.950 0.127 0.000 2.561 124 F HA 0.479 4.998 4.527 -0.015 0.000 0.321 124 F C 0.289 176.055 175.800 -0.056 0.000 1.065 124 F CA -1.491 56.531 58.000 0.036 0.000 0.934 124 F CB 0.849 39.915 39.000 0.111 0.000 1.215 124 F HN -0.343 nan 8.300 nan 0.000 0.471 125 E N 2.266 122.476 120.200 0.018 0.000 2.343 125 E HA 0.280 4.624 4.350 -0.011 0.000 0.269 125 E C -2.451 174.224 176.600 0.125 0.000 1.047 125 E CA -2.218 54.154 56.400 -0.047 0.000 0.874 125 E CB 0.248 29.778 29.700 -0.284 0.000 1.033 125 E HN 0.139 nan 8.360 nan 0.000 0.409 126 P HA 0.038 nan 4.420 nan 0.000 0.268 126 P C 0.198 177.583 177.300 0.141 0.000 1.205 126 P CA -0.083 63.077 63.100 0.099 0.000 0.771 126 P CB 0.411 32.131 31.700 0.034 0.000 0.858 127 G N 1.879 110.694 108.800 0.024 0.000 2.491 127 G HA2 0.237 4.190 3.960 -0.011 0.000 0.238 127 G HA3 0.237 4.190 3.960 -0.011 0.000 0.238 127 G C 0.093 174.901 174.900 -0.154 0.000 1.277 127 G CA -0.351 44.680 45.100 -0.115 0.000 0.851 127 G HN 0.602 nan 8.290 nan 0.000 0.573 128 D N 0.584 120.862 120.400 -0.203 0.000 2.582 128 D HA 0.016 4.650 4.640 -0.011 0.000 0.246 128 D C 1.185 177.391 176.300 -0.157 0.000 1.334 128 D CA -0.190 53.726 54.000 -0.140 0.000 0.805 128 D CB -0.212 40.557 40.800 -0.051 0.000 1.087 128 D HN 0.355 nan 8.370 nan 0.000 0.499 129 L N -0.016 121.087 121.223 -0.201 0.000 2.693 129 L HA 0.460 4.794 4.340 -0.011 0.000 0.235 129 L C 1.226 178.039 176.870 -0.095 0.000 1.127 129 L CA 0.125 54.889 54.840 -0.127 0.000 0.914 129 L CB 0.154 42.149 42.059 -0.106 0.000 1.193 129 L HN 0.261 nan 8.230 nan 0.000 0.502 130 G N 0.732 109.435 108.800 -0.162 0.000 2.752 130 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.234 130 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.234 130 G C -0.521 174.286 174.900 -0.155 0.000 1.367 130 G CA -0.563 44.428 45.100 -0.182 0.000 0.879 130 G HN 0.048 nan 8.290 nan 0.000 0.563 131 F N 1.450 121.467 119.950 0.111 0.000 2.390 131 F HA 0.542 5.063 4.527 -0.010 0.000 0.361 131 F C 1.413 177.178 175.800 -0.058 0.000 1.124 131 F CA -0.309 57.719 58.000 0.045 0.000 1.149 131 F CB 1.116 40.108 39.000 -0.012 0.000 1.160 131 F HN 0.296 nan 8.300 nan 0.000 0.501 132 R N 2.285 122.799 120.500 0.025 0.000 2.474 132 R HA 0.698 5.032 4.340 -0.011 0.000 0.295 132 R C -1.225 174.782 176.300 -0.489 0.000 0.980 132 R CA -1.009 54.922 56.100 -0.281 0.000 0.934 132 R CB 2.206 32.261 30.300 -0.407 0.000 1.101 132 R HN 0.326 nan 8.270 nan 0.000 0.469 133 V N 4.201 123.801 119.914 -0.523 0.000 2.417 133 V HA 0.395 4.508 4.120 -0.011 0.000 0.291 133 V C -0.864 174.912 176.094 -0.529 0.000 1.024 133 V CA -0.621 61.440 62.300 -0.399 0.000 0.861 133 V CB 1.112 32.833 31.823 -0.170 0.000 0.985 133 V HN 0.521 nan 8.190 nan 0.000 0.436 134 F N 2.453 122.374 119.950 -0.048 0.000 2.427 134 F HA 0.446 4.968 4.527 -0.009 0.000 0.346 134 F C 0.319 176.048 175.800 -0.120 0.000 1.120 134 F CA -0.776 57.180 58.000 -0.075 0.000 1.033 134 F CB 1.221 40.175 39.000 -0.075 0.000 1.126 134 F HN 0.382 nan 8.300 nan 0.000 0.462 135 D N 4.110 124.531 120.400 0.034 0.000 2.380 135 D HA 0.245 4.878 4.640 -0.011 0.000 0.230 135 D C 0.419 176.659 176.300 -0.100 0.000 1.154 135 D CA -0.027 53.937 54.000 -0.060 0.000 0.859 135 D CB 0.893 41.665 40.800 -0.046 0.000 1.045 135 D HN 0.549 nan 8.370 nan 0.000 0.495 136 L N 3.013 124.081 121.223 -0.259 0.000 2.592 136 L HA 0.251 4.585 4.340 -0.011 0.000 0.227 136 L C 1.867 178.588 176.870 -0.248 0.000 1.127 136 L CA 0.251 54.864 54.840 -0.379 0.000 0.884 136 L CB -0.299 41.224 42.059 -0.893 0.000 1.065 136 L HN 0.724 nan 8.230 nan 0.000 0.457 137 G N 1.886 110.587 108.800 -0.165 0.000 4.526 137 G HA2 -0.450 3.503 3.960 -0.011 0.000 0.217 137 G HA3 -0.450 3.503 3.960 -0.011 0.000 0.217 137 G C 0.730 175.609 174.900 -0.036 0.000 1.428 137 G CA 0.660 45.736 45.100 -0.039 0.000 0.928 137 G HN 0.383 nan 8.290 nan 0.000 0.639 138 F N 1.920 121.823 119.950 -0.077 0.000 2.502 138 F HA 0.602 5.122 4.527 -0.012 0.000 0.298 138 F C 1.029 176.783 175.800 -0.076 0.000 1.111 138 F CA 1.107 59.066 58.000 -0.068 0.000 1.445 138 F CB -0.071 38.888 39.000 -0.069 0.000 1.081 138 F HN 0.685 nan 8.300 nan 0.000 0.558 139 M N -0.556 118.606 119.600 -0.731 0.000 2.534 139 M HA 0.500 4.973 4.480 -0.011 0.000 0.280 139 M C -1.845 174.198 176.300 -0.428 0.000 1.217 139 M CA -0.917 54.061 55.300 -0.536 0.000 0.893 139 M CB 2.318 34.548 32.600 -0.617 0.000 1.730 139 M HN -0.191 nan 8.290 nan 0.000 0.483 140 K N 1.773 122.036 120.400 -0.228 0.000 2.206 140 K HA 0.721 5.035 4.320 -0.011 0.000 0.264 140 K C -1.468 175.073 176.600 -0.098 0.000 0.967 140 K CA -0.797 55.402 56.287 -0.146 0.000 0.844 140 K CB 2.513 34.963 32.500 -0.084 0.000 1.099 140 K HN 0.546 nan 8.250 nan 0.000 0.441 141 V N 2.511 122.399 119.914 -0.042 0.000 2.378 141 V HA 0.368 4.482 4.120 -0.011 0.000 0.288 141 V C 0.452 176.615 176.094 0.116 0.000 1.016 141 V CA -0.960 61.359 62.300 0.031 0.000 0.840 141 V CB 1.481 33.325 31.823 0.036 0.000 0.994 141 V HN 0.928 nan 8.190 nan 0.000 0.431 142 G N 3.429 112.269 108.800 0.067 0.000 2.476 142 G HA2 0.556 4.510 3.960 -0.011 0.000 0.269 142 G HA3 0.556 4.510 3.960 -0.011 0.000 0.269 142 G C -0.810 174.154 174.900 0.106 0.000 1.195 142 G CA -0.293 44.840 45.100 0.056 0.000 0.843 142 G HN 0.586 nan 8.290 nan 0.000 0.545 143 V N 2.575 122.537 119.914 0.081 0.000 2.638 143 V HA 0.676 4.790 4.120 -0.011 0.000 0.306 143 V C 0.176 176.118 176.094 -0.252 0.000 1.052 143 V CA -0.577 61.748 62.300 0.041 0.000 0.885 143 V CB 1.316 33.266 31.823 0.212 0.000 0.999 143 V HN 1.007 nan 8.190 nan 0.000 0.424 144 M N 4.318 123.875 119.600 -0.072 0.000 2.631 144 M HA 0.829 5.302 4.480 -0.011 0.000 0.288 144 M C -1.795 174.740 176.300 0.392 0.000 1.260 144 M CA -0.613 54.675 55.300 -0.019 0.000 0.842 144 M CB 2.640 35.295 32.600 0.092 0.000 1.743 144 M HN 0.386 nan 8.290 nan 0.000 0.461 148 D N 2.103 122.728 120.400 0.374 0.000 2.190 148 D HA -0.225 4.409 4.640 -0.011 0.000 0.200 148 D C 2.297 178.653 176.300 0.094 0.000 0.992 148 D CA 1.963 56.161 54.000 0.329 0.000 0.854 148 D CB -0.685 40.430 40.800 0.525 0.000 0.936 148 D HN 0.703 nan 8.370 nan 0.000 0.462 149 W N 0.450 121.804 121.300 0.090 0.000 2.350 149 W HA -0.210 4.442 4.660 -0.012 0.000 0.289 149 W C 1.751 178.222 176.519 -0.080 0.000 1.215 149 W CA 0.075 57.380 57.345 -0.066 0.000 1.236 149 W CB -1.337 28.113 29.460 -0.017 0.000 1.130 149 W HN -0.096 nan 8.180 nan 0.000 0.541 150 F N 1.389 120.447 119.950 -1.487 0.000 2.216 150 F HA 0.040 4.560 4.527 -0.011 0.000 0.300 150 F C 0.557 175.644 175.800 -1.189 0.000 1.085 150 F CA 0.818 57.698 58.000 -1.866 0.000 1.326 150 F CB -0.539 37.192 39.000 -2.116 0.000 1.027 150 F HN -0.338 nan 8.300 nan 0.000 0.497 151 F N 1.883 121.452 119.950 -0.635 0.000 2.390 151 F HA 0.292 4.812 4.527 -0.011 0.000 0.361 151 F C -1.449 174.147 175.800 -0.341 0.000 1.124 151 F CA -2.497 55.206 58.000 -0.494 0.000 1.149 151 F CB 0.193 38.819 39.000 -0.624 0.000 1.160 151 F HN -0.192 nan 8.300 nan 0.000 0.501 152 P HA -0.160 nan 4.420 nan 0.000 0.221 152 P C 0.944 178.200 177.300 -0.075 0.000 1.145 152 P CA 1.233 64.264 63.100 -0.115 0.000 0.795 152 P CB 0.244 31.878 31.700 -0.111 0.000 0.775 153 E N -0.346 119.840 120.200 -0.023 0.000 2.204 153 E HA -0.117 4.226 4.350 -0.011 0.000 0.195 153 E C 2.070 178.552 176.600 -0.198 0.000 0.990 153 E CA 1.285 57.681 56.400 -0.007 0.000 0.821 153 E CB -0.694 29.068 29.700 0.103 0.000 0.750 153 E HN 0.260 nan 8.360 nan 0.000 0.477 154 S N 0.807 116.320 115.700 -0.310 0.000 2.344 154 S HA -0.204 4.260 4.470 -0.011 0.000 0.217 154 S C 2.205 176.417 174.600 -0.646 0.000 1.033 154 S CA 1.095 58.774 58.200 -0.868 0.000 1.017 154 S CB -0.583 62.300 63.200 -0.529 0.000 0.941 154 S HN 0.434 nan 8.310 nan 0.000 0.430 155 A N 1.987 124.616 122.820 -0.318 0.000 1.908 155 A HA -0.147 4.166 4.320 -0.011 0.000 0.218 155 A C 2.111 179.605 177.584 -0.150 0.000 1.181 155 A CA 2.021 53.939 52.037 -0.199 0.000 0.627 155 A CB -0.618 18.316 19.000 -0.110 0.000 0.818 155 A HN 0.357 nan 8.150 nan 0.000 0.445 156 R N -0.228 120.193 120.500 -0.132 0.000 2.091 156 R HA -0.093 4.240 4.340 -0.011 0.000 0.238 156 R C 2.060 178.291 176.300 -0.115 0.000 1.136 156 R CA 2.564 58.617 56.100 -0.079 0.000 0.959 156 R CB -1.343 28.923 30.300 -0.057 0.000 0.856 156 R HN 0.443 nan 8.270 nan 0.000 0.437 157 T N 1.141 115.594 114.554 -0.169 0.000 2.746 157 T HA -0.063 4.280 4.350 -0.011 0.000 0.267 157 T C 1.739 176.383 174.700 -0.093 0.000 1.039 157 T CA 1.549 63.575 62.100 -0.123 0.000 1.142 157 T CB -0.196 68.609 68.868 -0.105 0.000 0.866 157 T HN 0.142 nan 8.240 nan 0.000 0.444 158 L N 0.812 121.959 121.223 -0.127 0.000 2.012 158 L HA -0.132 4.202 4.340 -0.011 0.000 0.210 158 L C 3.083 179.944 176.870 -0.016 0.000 1.073 158 L CA 1.434 56.235 54.840 -0.065 0.000 0.748 158 L CB -0.745 41.262 42.059 -0.086 0.000 0.891 158 L HN 0.245 nan 8.230 nan 0.000 0.431 159 A N 0.018 122.848 122.820 0.015 0.000 1.902 159 A HA -0.151 4.162 4.320 -0.011 0.000 0.217 159 A C 2.244 179.947 177.584 0.198 0.000 1.181 159 A CA 1.385 53.511 52.037 0.149 0.000 0.623 159 A CB -0.713 18.429 19.000 0.237 0.000 0.818 159 A HN 0.372 nan 8.150 nan 0.000 0.443 160 L N -0.957 120.222 121.223 -0.073 0.000 2.191 160 L HA -0.135 4.198 4.340 -0.011 0.000 0.212 160 L C 1.988 178.794 176.870 -0.107 0.000 1.103 160 L CA 1.287 55.927 54.840 -0.333 0.000 0.769 160 L CB -0.266 41.550 42.059 -0.405 0.000 0.908 160 L HN 0.312 nan 8.230 nan 0.000 0.438 161 K N -0.074 120.298 120.400 -0.047 0.000 2.505 161 K HA 0.141 4.455 4.320 -0.011 0.000 0.192 161 K C 1.044 177.645 176.600 0.001 0.000 1.025 161 K CA 0.543 56.812 56.287 -0.029 0.000 1.086 161 K CB 0.287 32.761 32.500 -0.044 0.000 0.840 161 K HN 0.372 nan 8.250 nan 0.000 0.514 162 G N 0.972 109.807 108.800 0.058 0.000 2.131 162 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.223 162 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.223 162 G C 0.175 175.093 174.900 0.030 0.000 0.990 162 G CA -0.124 45.013 45.100 0.062 0.000 0.671 162 G HN 0.422 nan 8.290 nan 0.000 0.521 163 A N 0.135 122.971 122.820 0.028 0.000 2.546 163 A HA 0.467 4.780 4.320 -0.011 0.000 0.243 163 A C 1.270 178.873 177.584 0.032 0.000 1.063 163 A CA 1.074 53.120 52.037 0.016 0.000 0.757 163 A CB 0.285 19.295 19.000 0.018 0.000 0.991 163 A HN 0.259 nan 8.150 nan 0.000 0.503 164 D N 0.860 121.270 120.400 0.017 0.000 2.216 164 D HA 0.098 4.732 4.640 -0.011 0.000 0.208 164 D C 0.138 176.503 176.300 0.109 0.000 0.960 164 D CA 1.294 55.324 54.000 0.050 0.000 0.861 164 D CB 0.245 41.050 40.800 0.009 0.000 0.985 164 D HN 0.270 nan 8.370 nan 0.000 0.493 165 V N 1.390 121.347 119.914 0.072 0.000 2.760 165 V HA 0.335 4.448 4.120 -0.011 0.000 0.309 165 V C -0.345 175.796 176.094 0.080 0.000 1.077 165 V CA -0.753 61.611 62.300 0.106 0.000 0.910 165 V CB 2.946 34.809 31.823 0.068 0.000 1.008 165 V HN -0.098 nan 8.190 nan 0.000 0.424 166 I N 3.712 124.337 120.570 0.092 0.000 2.307 166 I HA 0.583 4.746 4.170 -0.011 0.000 0.289 166 I C 0.606 176.796 176.117 0.121 0.000 1.021 166 I CA -0.377 60.969 61.300 0.077 0.000 1.224 166 I CB 1.534 39.554 38.000 0.033 0.000 1.376 166 I HN 0.720 nan 8.210 nan 0.000 0.470 167 A N 6.346 129.245 122.820 0.132 0.000 2.366 167 A HA 0.258 4.572 4.320 -0.011 0.000 0.272 167 A C -0.241 177.484 177.584 0.236 0.000 1.135 167 A CA -0.117 52.019 52.037 0.166 0.000 0.804 167 A CB -0.016 19.068 19.000 0.140 0.000 1.064 167 A HN 0.877 nan 8.150 nan 0.000 0.499 168 H N 4.040 123.179 119.070 0.116 0.000 2.607 168 H HA 0.325 4.875 4.556 -0.010 0.000 0.248 168 H C -2.941 172.469 175.328 0.138 0.000 1.355 168 H CA -2.039 54.089 56.048 0.134 0.000 1.524 168 H CB 0.853 30.689 29.762 0.123 0.000 1.563 168 H HN 0.406 nan 8.280 nan 0.000 0.509 169 P HA 0.120 nan 4.420 nan 0.000 0.265 169 P C -0.951 176.298 177.300 -0.086 0.000 1.193 169 P CA 0.243 63.365 63.100 0.037 0.000 0.765 169 P CB 1.113 32.905 31.700 0.153 0.000 0.823 170 A N 3.448 126.183 122.820 -0.142 0.000 2.556 170 A HA 0.569 4.883 4.320 -0.011 0.000 0.294 170 A C -0.887 176.639 177.584 -0.097 0.000 1.091 170 A CA -0.671 51.281 52.037 -0.142 0.000 0.704 170 A CB 1.199 19.999 19.000 -0.333 0.000 1.300 170 A HN 0.553 nan 8.150 nan 0.000 0.406 171 N N 1.133 119.792 118.700 -0.068 0.000 2.841 171 N HA 0.382 5.115 4.740 -0.011 0.000 0.257 171 N C -1.263 174.251 175.510 0.007 0.000 1.396 171 N CA -0.245 52.685 53.050 -0.200 0.000 0.823 171 N CB 0.747 38.978 38.487 -0.427 0.000 1.162 171 N HN 0.546 nan 8.380 nan 0.000 0.503 172 L N 1.075 122.324 121.223 0.043 0.000 2.397 172 L HA 0.244 4.577 4.340 -0.011 0.000 0.271 172 L C 1.544 178.469 176.870 0.090 0.000 1.148 172 L CA -0.346 54.526 54.840 0.052 0.000 0.825 172 L CB 0.993 43.046 42.059 -0.010 0.000 1.117 172 L HN 0.256 nan 8.230 nan 0.000 0.456 173 V N -0.884 119.029 119.914 -0.002 0.000 3.539 173 V HA 0.275 4.389 4.120 -0.011 0.000 0.262 173 V C 0.781 176.834 176.094 -0.068 0.000 1.381 173 V CA -0.164 62.092 62.300 -0.073 0.000 1.060 173 V CB 0.104 31.858 31.823 -0.116 0.000 0.842 173 V HN 0.640 nan 8.190 nan 0.000 0.445 174 M N 2.046 121.628 119.600 -0.029 0.000 2.291 174 M HA 0.427 4.901 4.480 -0.011 0.000 0.324 174 M C -1.735 174.475 176.300 -0.150 0.000 1.148 174 M CA -1.475 53.802 55.300 -0.038 0.000 1.104 174 M CB 1.411 34.115 32.600 0.174 0.000 1.483 174 M HN -0.038 nan 8.290 nan 0.000 0.467 175 P HA 0.034 nan 4.420 nan 0.000 0.255 175 P C 0.199 177.272 177.300 -0.378 0.000 1.248 175 P CA 0.864 63.730 63.100 -0.391 0.000 0.807 175 P CB 0.046 31.483 31.700 -0.439 0.000 1.150 176 Y N 0.510 120.799 120.300 -0.017 0.000 2.397 176 Y HA 0.205 4.749 4.550 -0.011 0.000 0.292 176 Y C 2.799 178.442 175.900 -0.429 0.000 1.115 176 Y CA 0.704 58.760 58.100 -0.073 0.000 1.208 176 Y CB -1.439 37.144 38.460 0.206 0.000 1.046 176 Y HN -0.057 nan 8.280 nan 0.000 0.552 177 A N 1.047 123.508 122.820 -0.597 0.000 1.892 177 A HA -0.182 4.131 4.320 -0.011 0.000 0.218 177 A C -0.136 177.114 177.584 -0.557 0.000 1.188 177 A CA 1.934 53.278 52.037 -1.156 0.000 0.631 177 A CB -1.825 16.527 19.000 -1.080 0.000 0.822 177 A HN 0.285 nan 8.150 nan 0.000 0.447 178 P HA -0.111 nan 4.420 nan 0.000 0.220 178 P C 1.391 178.601 177.300 -0.149 0.000 1.148 178 P CA 1.148 64.128 63.100 -0.200 0.000 0.803 178 P CB -0.075 31.533 31.700 -0.154 0.000 0.782 179 R N -0.908 119.510 120.500 -0.136 0.000 2.153 179 R HA 0.130 4.463 4.340 -0.011 0.000 0.218 179 R C 2.105 178.355 176.300 -0.084 0.000 1.072 179 R CA 1.148 57.203 56.100 -0.074 0.000 0.990 179 R CB -0.493 29.802 30.300 -0.009 0.000 0.889 179 R HN 0.146 nan 8.270 nan 0.000 0.452 180 A N 0.352 123.076 122.820 -0.160 0.000 1.984 180 A HA -0.001 4.313 4.320 -0.011 0.000 0.214 180 A C 1.949 179.479 177.584 -0.090 0.000 1.173 180 A CA 0.478 52.450 52.037 -0.109 0.000 0.673 180 A CB -0.007 18.916 19.000 -0.128 0.000 0.830 180 A HN 0.040 nan 8.150 nan 0.000 0.453 181 M N -0.248 119.266 119.600 -0.142 0.000 2.149 181 M HA -0.082 4.392 4.480 -0.011 0.000 0.261 181 M C -0.630 175.644 176.300 -0.044 0.000 1.064 181 M CA 1.435 56.690 55.300 -0.075 0.000 1.102 181 M CB -2.323 30.239 32.600 -0.064 0.000 1.369 181 M HN 0.119 nan 8.290 nan 0.000 0.408 182 P HA -0.095 nan 4.420 nan 0.000 0.218 182 P C 1.617 178.890 177.300 -0.045 0.000 1.148 182 P CA 1.002 64.077 63.100 -0.041 0.000 0.822 182 P CB -0.088 31.590 31.700 -0.038 0.000 0.784 183 I N -1.197 119.349 120.570 -0.040 0.000 2.406 183 I HA -0.088 4.076 4.170 -0.011 0.000 0.249 183 I C 2.202 178.297 176.117 -0.037 0.000 1.122 183 I CA 1.190 62.467 61.300 -0.038 0.000 1.431 183 I CB -1.279 36.702 38.000 -0.033 0.000 1.087 183 I HN -0.031 nan 8.210 nan 0.000 0.424 184 R N 1.120 121.603 120.500 -0.028 0.000 2.096 184 R HA -0.069 4.265 4.340 -0.011 0.000 0.235 184 R C 2.217 178.495 176.300 -0.038 0.000 1.127 184 R CA 1.508 57.591 56.100 -0.028 0.000 0.968 184 R CB -0.740 29.550 30.300 -0.017 0.000 0.861 184 R HN 0.381 nan 8.270 nan 0.000 0.440 185 A N 0.989 123.780 122.820 -0.047 0.000 1.872 185 A HA -0.097 4.217 4.320 -0.011 0.000 0.214 185 A C 2.211 179.737 177.584 -0.097 0.000 1.187 185 A CA 0.764 52.757 52.037 -0.073 0.000 0.614 185 A CB -0.522 18.427 19.000 -0.084 0.000 0.826 185 A HN 0.201 nan 8.150 nan 0.000 0.442 186 L N 1.089 122.261 121.223 -0.084 0.000 1.970 186 L HA -0.229 4.104 4.340 -0.011 0.000 0.212 186 L C 2.551 179.380 176.870 -0.068 0.000 1.071 186 L CA 2.893 57.683 54.840 -0.083 0.000 0.751 186 L CB -0.709 41.312 42.059 -0.064 0.000 0.889 186 L HN 0.681 nan 8.230 nan 0.000 0.432 187 E N -1.876 118.297 120.200 -0.046 0.000 2.338 187 E HA -0.194 4.149 4.350 -0.011 0.000 0.197 187 E C 1.006 177.608 176.600 0.002 0.000 1.007 187 E CA 1.282 57.667 56.400 -0.025 0.000 0.849 187 E CB -0.412 29.274 29.700 -0.024 0.000 0.774 187 E HN 0.610 nan 8.360 nan 0.000 0.506 188 N N 0.881 119.577 118.700 -0.007 0.000 2.220 188 N HA 0.029 4.762 4.740 -0.011 0.000 0.195 188 N C -0.388 175.077 175.510 -0.076 0.000 1.123 188 N CA 0.039 53.112 53.050 0.038 0.000 0.874 188 N CB 0.542 39.066 38.487 0.061 0.000 0.995 188 N HN 0.106 nan 8.380 nan 0.000 0.498 189 K N 1.189 121.519 120.400 -0.117 0.000 3.419 189 K HA -0.164 4.150 4.320 -0.011 0.000 0.272 189 K C -0.669 175.836 176.600 -0.159 0.000 0.973 189 K CA 0.206 56.392 56.287 -0.168 0.000 0.749 189 K CB -1.302 31.072 32.500 -0.211 0.000 1.403 189 K HN 0.158 nan 8.250 nan 0.000 0.456 190 V N -2.420 117.410 119.914 -0.140 0.000 3.141 190 V HA 0.636 4.750 4.120 -0.011 0.000 0.312 190 V C -0.366 175.627 176.094 -0.168 0.000 1.157 190 V CA -1.178 61.070 62.300 -0.086 0.000 1.041 190 V CB 1.368 33.194 31.823 0.004 0.000 1.071 190 V HN 0.147 nan 8.190 nan 0.000 0.441 191 Y N 0.802 121.100 120.300 -0.004 0.000 2.320 191 Y HA 0.678 5.222 4.550 -0.011 0.000 0.324 191 Y C 1.015 176.928 175.900 0.021 0.000 1.190 191 Y CA 0.321 58.427 58.100 0.010 0.000 1.215 191 Y CB 1.811 40.281 38.460 0.016 0.000 1.221 191 Y HN 0.943 nan 8.280 nan 0.000 0.486 192 T N -0.826 113.841 114.554 0.188 0.000 2.876 192 T HA 0.737 5.080 4.350 -0.011 0.000 0.289 192 T C -1.319 173.486 174.700 0.175 0.000 1.014 192 T CA -0.861 61.326 62.100 0.144 0.000 0.986 192 T CB 1.310 70.226 68.868 0.081 0.000 1.021 192 T HN 0.318 nan 8.240 nan 0.000 0.458 193 V N 3.009 123.033 119.914 0.184 0.000 2.380 193 V HA 0.419 4.533 4.120 -0.011 0.000 0.286 193 V C 0.010 176.228 176.094 0.205 0.000 1.015 193 V CA -0.683 61.737 62.300 0.200 0.000 0.834 193 V CB 1.503 33.436 31.823 0.182 0.000 1.009 193 V HN 1.129 nan 8.190 nan 0.000 0.428 194 T N 4.717 119.365 114.554 0.156 0.000 2.738 194 T HA 0.561 4.905 4.350 -0.011 0.000 0.298 194 T C 0.307 174.960 174.700 -0.078 0.000 0.962 194 T CA -0.110 62.024 62.100 0.056 0.000 0.972 194 T CB 1.114 70.015 68.868 0.055 0.000 0.928 194 T HN 0.791 nan 8.240 nan 0.000 0.474 195 A N 3.625 126.410 122.820 -0.058 0.000 2.412 195 A HA 0.519 4.832 4.320 -0.011 0.000 0.334 195 A C -0.103 177.412 177.584 -0.116 0.000 1.419 195 A CA -0.724 51.284 52.037 -0.049 0.000 0.930 195 A CB 0.167 19.208 19.000 0.068 0.000 1.149 195 A HN 0.673 nan 8.150 nan 0.000 0.515 196 D N 1.500 121.795 120.400 -0.176 0.000 2.253 196 D HA 0.430 5.063 4.640 -0.011 0.000 0.249 196 D C 0.762 176.989 176.300 -0.123 0.000 1.049 196 D CA -0.364 53.541 54.000 -0.158 0.000 0.929 196 D CB 0.937 41.637 40.800 -0.167 0.000 1.176 196 D HN 0.675 nan 8.370 nan 0.000 0.437 197 R N 0.453 120.858 120.500 -0.157 0.000 2.541 197 R HA 0.661 4.994 4.340 -0.011 0.000 0.263 197 R C -0.085 176.161 176.300 -0.090 0.000 1.112 197 R CA -0.861 55.145 56.100 -0.158 0.000 1.170 197 R CB 0.537 30.642 30.300 -0.325 0.000 1.167 197 R HN 0.206 nan 8.270 nan 0.000 0.582 198 V N -3.389 116.503 119.914 -0.037 0.000 3.182 198 V HA 0.944 5.058 4.120 -0.011 0.000 0.311 198 V C 0.354 176.518 176.094 0.117 0.000 1.221 198 V CA -0.171 62.159 62.300 0.050 0.000 1.060 198 V CB 0.805 32.648 31.823 0.034 0.000 1.164 198 V HN 1.291 nan 8.190 nan 0.000 0.466 199 G N 0.058 108.950 108.800 0.153 0.000 2.541 199 G HA2 0.115 4.068 3.960 -0.011 0.000 0.686 199 G HA3 0.115 4.068 3.960 -0.011 0.000 0.686 199 G C -1.077 173.949 174.900 0.210 0.000 1.286 199 G CA -0.070 45.128 45.100 0.163 0.000 0.894 199 G HN 1.230 nan 8.290 nan 0.000 0.575 200 E N -0.304 119.978 120.200 0.137 0.000 2.210 200 E HA 0.557 4.901 4.350 -0.011 0.000 0.266 200 E C -0.863 175.801 176.600 0.108 0.000 0.883 200 E CA -0.566 55.880 56.400 0.077 0.000 0.761 200 E CB 1.653 31.367 29.700 0.022 0.000 1.156 200 E HN 0.568 nan 8.360 nan 0.000 0.412 201 E N 4.275 124.539 120.200 0.106 0.000 2.283 201 E HA 0.238 4.581 4.350 -0.011 0.000 0.258 201 E C -0.893 175.752 176.600 0.075 0.000 0.893 201 E CA -0.490 55.992 56.400 0.137 0.000 0.798 201 E CB 0.619 30.494 29.700 0.292 0.000 1.242 201 E HN 0.568 nan 8.360 nan 0.000 0.414 202 R N 3.065 123.597 120.500 0.052 0.000 3.387 202 R HA -0.281 4.053 4.340 -0.011 0.000 0.254 202 R C 0.854 177.168 176.300 0.023 0.000 1.006 202 R CA 0.842 56.965 56.100 0.038 0.000 0.677 202 R CB -1.876 28.452 30.300 0.047 0.000 1.063 202 R HN 1.033 nan 8.270 nan 0.000 0.453 203 G N -1.156 107.647 108.800 0.006 0.000 2.199 203 G HA2 -0.334 3.620 3.960 -0.011 0.000 0.254 203 G HA3 -0.334 3.620 3.960 -0.011 0.000 0.254 203 G C 0.004 174.868 174.900 -0.060 0.000 0.982 203 G CA 0.120 45.210 45.100 -0.016 0.000 0.632 203 G HN 0.304 nan 8.290 nan 0.000 0.529 204 L N 1.099 122.263 121.223 -0.098 0.000 2.319 204 L HA 0.769 5.103 4.340 -0.011 0.000 0.280 204 L C 0.306 176.919 176.870 -0.429 0.000 1.099 204 L CA -0.908 53.777 54.840 -0.259 0.000 0.828 204 L CB 1.105 42.992 42.059 -0.287 0.000 1.150 204 L HN 0.253 nan 8.230 nan 0.000 0.442 205 K N 4.695 124.837 120.400 -0.430 0.000 2.213 205 K HA 0.494 4.808 4.320 -0.011 0.000 0.270 205 K C -1.306 174.981 176.600 -0.522 0.000 1.002 205 K CA -0.116 55.959 56.287 -0.353 0.000 0.868 205 K CB 0.513 32.911 32.500 -0.171 0.000 1.093 205 K HN 0.359 nan 8.250 nan 0.000 0.454 206 F N 4.127 124.035 119.950 -0.069 0.000 2.378 206 F HA 0.286 4.807 4.527 -0.010 0.000 0.325 206 F C 1.390 177.140 175.800 -0.084 0.000 1.097 206 F CA -0.818 57.126 58.000 -0.094 0.000 1.079 206 F CB 0.800 39.736 39.000 -0.107 0.000 1.240 206 F HN 0.534 nan 8.300 nan 0.000 0.519 207 I N -0.893 119.731 120.570 0.090 0.000 3.883 207 I HA 0.464 4.627 4.170 -0.011 0.000 0.326 207 I C 1.196 177.303 176.117 -0.017 0.000 1.283 207 I CA 0.374 61.673 61.300 -0.003 0.000 1.161 207 I CB -0.618 37.350 38.000 -0.054 0.000 1.012 207 I HN 0.755 nan 8.210 nan 0.000 0.421 208 G N 2.519 111.317 108.800 -0.003 0.000 2.622 208 G HA2 -0.427 3.527 3.960 -0.011 0.000 0.307 208 G HA3 -0.427 3.527 3.960 -0.011 0.000 0.307 208 G C 0.480 175.314 174.900 -0.109 0.000 1.226 208 G CA 0.683 45.751 45.100 -0.053 0.000 0.997 208 G HN 0.573 nan 8.290 nan 0.000 0.551 209 K N -0.546 119.783 120.400 -0.119 0.000 3.077 209 K HA -0.151 4.163 4.320 -0.011 0.000 0.264 209 K C 0.667 177.124 176.600 -0.239 0.000 1.008 209 K CA 0.525 56.723 56.287 -0.147 0.000 0.740 209 K CB -1.725 30.705 32.500 -0.116 0.000 1.273 209 K HN 0.812 nan 8.250 nan 0.000 0.477 210 S N 0.343 115.819 115.700 -0.373 0.000 2.558 210 S HA 0.255 4.719 4.470 -0.011 0.000 0.287 210 S C 0.378 174.576 174.600 -0.671 0.000 1.321 210 S CA 0.148 57.953 58.200 -0.657 0.000 1.048 210 S CB 0.439 62.916 63.200 -1.205 0.000 0.844 210 S HN 0.431 nan 8.310 nan 0.000 0.512 211 L N -0.272 120.686 121.223 -0.441 0.000 2.582 211 L HA 0.725 5.059 4.340 -0.011 0.000 0.257 211 L C -1.633 175.313 176.870 0.126 0.000 0.974 211 L CA -1.055 53.739 54.840 -0.077 0.000 0.851 211 L CB 1.396 43.425 42.059 -0.051 0.000 1.424 211 L HN 0.497 nan 8.230 nan 0.000 0.412 212 I N 2.249 122.957 120.570 0.230 0.000 2.378 212 I HA 0.787 4.951 4.170 -0.011 0.000 0.291 212 I C 0.121 176.330 176.117 0.152 0.000 0.992 212 I CA -0.495 60.931 61.300 0.211 0.000 1.154 212 I CB 1.902 40.032 38.000 0.218 0.000 1.315 212 I HN 0.842 nan 8.210 nan 0.000 0.448 213 A N 4.598 127.500 122.820 0.136 0.000 2.350 213 A HA 0.773 5.086 4.320 -0.011 0.000 0.324 213 A C -0.113 177.507 177.584 0.061 0.000 1.118 213 A CA -0.506 51.575 52.037 0.074 0.000 0.783 213 A CB 1.437 20.450 19.000 0.023 0.000 1.236 213 A HN 0.709 nan 8.150 nan 0.000 0.457 214 S N 1.752 117.431 115.700 -0.035 0.000 2.713 214 S HA 0.615 5.079 4.470 -0.011 0.000 0.283 214 S C -2.038 172.339 174.600 -0.372 0.000 1.161 214 S CA -1.259 56.773 58.200 -0.280 0.000 0.999 214 S CB 1.123 64.246 63.200 -0.128 0.000 1.039 214 S HN 0.405 nan 8.310 nan 0.000 0.548 215 P HA 0.041 nan 4.420 nan 0.000 0.231 215 P C 0.220 177.397 177.300 -0.205 0.000 1.158 215 P CA 0.922 63.809 63.100 -0.355 0.000 0.763 215 P CB -0.108 31.362 31.700 -0.384 0.000 0.805 216 K N -0.523 119.775 120.400 -0.169 0.000 2.437 216 K HA 0.411 4.725 4.320 -0.011 0.000 0.205 216 K C 0.644 177.198 176.600 -0.076 0.000 1.026 216 K CA 0.142 56.369 56.287 -0.101 0.000 1.153 216 K CB 0.139 32.593 32.500 -0.075 0.000 0.863 216 K HN -0.103 nan 8.250 nan 0.000 0.502 217 A N 1.342 124.111 122.820 -0.086 0.000 2.887 217 A HA -0.227 4.087 4.320 -0.011 0.000 0.257 217 A C -0.278 177.282 177.584 -0.039 0.000 1.372 217 A CA 1.032 53.033 52.037 -0.059 0.000 0.879 217 A CB -1.904 17.067 19.000 -0.049 0.000 1.082 217 A HN 0.520 nan 8.150 nan 0.000 0.703 218 E N -0.607 119.571 120.200 -0.036 0.000 2.313 218 E HA 0.477 4.821 4.350 -0.011 0.000 0.272 218 E C -0.100 176.506 176.600 0.010 0.000 1.038 218 E CA -0.433 55.962 56.400 -0.009 0.000 0.863 218 E CB 1.532 31.233 29.700 0.001 0.000 1.060 218 E HN 0.327 nan 8.360 nan 0.000 0.402 219 V N 4.600 124.525 119.914 0.019 0.000 2.364 219 V HA 0.060 4.173 4.120 -0.011 0.000 0.272 219 V C 0.926 177.055 176.094 0.058 0.000 1.036 219 V CA -0.126 62.197 62.300 0.039 0.000 0.880 219 V CB 0.763 32.600 31.823 0.024 0.000 0.991 219 V HN 0.693 nan 8.190 nan 0.000 0.460 220 L N 2.906 124.181 121.223 0.087 0.000 2.307 220 L HA 0.216 4.550 4.340 -0.011 0.000 0.211 220 L C 0.996 177.915 176.870 0.082 0.000 1.099 220 L CA 0.891 55.783 54.840 0.087 0.000 0.816 220 L CB 0.278 42.404 42.059 0.112 0.000 0.952 220 L HN 0.695 nan 8.230 nan 0.000 0.455 221 S N -0.483 115.290 115.700 0.120 0.000 2.535 221 S HA 0.609 5.073 4.470 -0.011 0.000 0.272 221 S C -1.256 173.482 174.600 0.229 0.000 1.149 221 S CA -0.616 57.677 58.200 0.155 0.000 0.888 221 S CB 1.753 65.028 63.200 0.125 0.000 1.110 221 S HN 0.084 nan 8.310 nan 0.000 0.463 222 M N 3.820 123.540 119.600 0.199 0.000 2.433 222 M HA 0.766 5.239 4.480 -0.011 0.000 0.290 222 M C -0.835 175.538 176.300 0.122 0.000 1.173 222 M CA -0.419 54.950 55.300 0.115 0.000 0.905 222 M CB 1.867 34.487 32.600 0.034 0.000 1.692 222 M HN 0.857 nan 8.290 nan 0.000 0.462 223 A N 1.906 124.724 122.820 -0.003 0.000 2.248 223 A HA 0.831 5.145 4.320 -0.011 0.000 0.316 223 A C -0.071 177.507 177.584 -0.011 0.000 1.101 223 A CA -0.282 51.772 52.037 0.028 0.000 0.875 223 A CB 0.697 19.668 19.000 -0.049 0.000 1.207 223 A HN 0.926 nan 8.150 nan 0.000 0.504 224 S N -1.021 114.684 115.700 0.009 0.000 2.634 224 S HA 0.153 4.617 4.470 -0.011 0.000 0.261 224 S C 0.865 175.453 174.600 -0.020 0.000 1.271 224 S CA 0.525 58.723 58.200 -0.003 0.000 0.985 224 S CB 0.711 63.917 63.200 0.011 0.000 0.968 224 S HN 0.815 nan 8.310 nan 0.000 0.568 225 E N -0.018 120.171 120.200 -0.018 0.000 2.106 225 E HA -0.143 4.201 4.350 -0.011 0.000 0.192 225 E C 1.549 178.147 176.600 -0.004 0.000 0.984 225 E CA 1.662 58.050 56.400 -0.020 0.000 0.806 225 E CB -0.156 29.531 29.700 -0.022 0.000 0.750 225 E HN 0.918 nan 8.360 nan 0.000 0.458 226 T N -2.540 112.017 114.554 0.005 0.000 2.969 226 T HA 0.147 4.491 4.350 -0.011 0.000 0.258 226 T C 0.302 175.015 174.700 0.022 0.000 0.962 226 T CA -0.595 61.515 62.100 0.016 0.000 0.903 226 T CB 0.245 69.121 68.868 0.014 0.000 1.177 226 T HN -0.101 nan 8.240 nan 0.000 0.511 227 E N 2.211 122.423 120.200 0.021 0.000 2.313 227 E HA 0.315 4.658 4.350 -0.011 0.000 0.272 227 E C -0.505 176.117 176.600 0.036 0.000 1.038 227 E CA -0.257 56.160 56.400 0.028 0.000 0.863 227 E CB 1.230 30.948 29.700 0.031 0.000 1.060 227 E HN 0.555 nan 8.360 nan 0.000 0.402 228 E N 2.102 122.326 120.200 0.039 0.000 2.290 228 E HA 0.124 4.468 4.350 -0.011 0.000 0.277 228 E C 0.033 176.668 176.600 0.058 0.000 1.035 228 E CA 0.061 56.490 56.400 0.048 0.000 0.873 228 E CB 0.652 30.379 29.700 0.045 0.000 1.029 228 E HN 0.429 nan 8.360 nan 0.000 0.419 229 E N 0.310 120.560 120.200 0.082 0.000 2.429 229 E HA 0.496 4.840 4.350 -0.011 0.000 0.280 229 E C -1.158 175.517 176.600 0.125 0.000 1.068 229 E CA -0.993 55.463 56.400 0.092 0.000 0.837 229 E CB 1.184 30.947 29.700 0.105 0.000 1.357 229 E HN 0.232 nan 8.360 nan 0.000 0.455 230 V N -2.399 117.549 119.914 0.056 0.000 3.046 230 V HA 0.982 5.096 4.120 -0.011 0.000 0.316 230 V C -0.108 175.837 176.094 -0.249 0.000 1.104 230 V CA -0.031 62.237 62.300 -0.054 0.000 1.006 230 V CB 1.552 33.326 31.823 -0.081 0.000 1.058 230 V HN 0.926 nan 8.190 nan 0.000 0.440 231 G N 1.092 109.430 108.800 -0.770 0.000 2.732 231 G HA2 0.647 4.600 3.960 -0.011 0.000 0.295 231 G HA3 0.647 4.600 3.960 -0.011 0.000 0.295 231 G C -1.545 172.928 174.900 -0.713 0.000 1.456 231 G CA -0.528 43.987 45.100 -0.976 0.000 1.050 231 G HN 1.103 nan 8.290 nan 0.000 0.525 232 V N 0.528 120.237 119.914 -0.341 0.000 2.735 232 V HA 0.932 5.046 4.120 -0.011 0.000 0.310 232 V C 0.125 176.149 176.094 -0.118 0.000 1.061 232 V CA -0.678 61.499 62.300 -0.204 0.000 0.913 232 V CB 1.569 33.308 31.823 -0.140 0.000 1.005 232 V HN 1.365 nan 8.190 nan 0.000 0.428 233 A N 2.632 125.401 122.820 -0.084 0.000 2.549 233 A HA 0.753 5.066 4.320 -0.011 0.000 0.297 233 A C -0.779 176.760 177.584 -0.074 0.000 1.061 233 A CA -0.695 51.313 52.037 -0.048 0.000 0.690 233 A CB 1.343 20.343 19.000 -0.001 0.000 1.287 233 A HN 0.804 nan 8.150 nan 0.000 0.402 234 E N 0.921 121.083 120.200 -0.064 0.000 2.338 234 E HA 0.438 4.782 4.350 -0.011 0.000 0.272 234 E C -0.352 176.147 176.600 -0.168 0.000 1.029 234 E CA -0.026 56.319 56.400 -0.091 0.000 0.872 234 E CB 1.116 30.786 29.700 -0.049 0.000 1.015 234 E HN 0.596 nan 8.360 nan 0.000 0.417 235 I N -0.862 119.535 120.570 -0.288 0.000 2.646 235 I HA 0.476 4.639 4.170 -0.011 0.000 0.299 235 I C -0.698 175.258 176.117 -0.267 0.000 1.036 235 I CA -1.025 59.904 61.300 -0.618 0.000 1.074 235 I CB 2.027 39.235 38.000 -1.319 0.000 1.258 235 I HN 0.222 nan 8.210 nan 0.000 0.430 236 D N 5.259 125.628 120.400 -0.052 0.000 2.427 236 D HA 0.343 4.976 4.640 -0.011 0.000 0.226 236 D C 0.624 177.013 176.300 0.147 0.000 1.076 236 D CA -0.433 53.617 54.000 0.082 0.000 0.849 236 D CB 1.430 42.311 40.800 0.136 0.000 1.052 236 D HN 0.734 nan 8.370 nan 0.000 0.515 237 L N 2.510 123.774 121.223 0.068 0.000 2.131 237 L HA -0.128 4.206 4.340 -0.011 0.000 0.210 237 L C 2.336 179.248 176.870 0.070 0.000 1.092 237 L CA 0.754 55.639 54.840 0.077 0.000 0.759 237 L CB -0.380 41.703 42.059 0.039 0.000 0.903 237 L HN 0.351 nan 8.230 nan 0.000 0.435 238 S N 0.063 115.795 115.700 0.052 0.000 2.382 238 S HA -0.153 4.311 4.470 -0.011 0.000 0.228 238 S C 1.921 176.535 174.600 0.022 0.000 1.027 238 S CA 1.027 59.245 58.200 0.029 0.000 0.991 238 S CB -0.117 63.095 63.200 0.021 0.000 0.823 238 S HN 0.202 nan 8.310 nan 0.000 0.469 239 L N 1.620 122.871 121.223 0.047 0.000 2.191 239 L HA -0.019 4.315 4.340 -0.011 0.000 0.212 239 L C 2.289 179.147 176.870 -0.020 0.000 1.103 239 L CA 1.453 56.304 54.840 0.018 0.000 0.769 239 L CB -0.671 41.417 42.059 0.049 0.000 0.908 239 L HN 0.489 nan 8.230 nan 0.000 0.438 240 V N -4.968 114.961 119.914 0.025 0.000 3.307 240 V HA 0.057 4.171 4.120 -0.011 0.000 0.253 240 V C 2.287 178.347 176.094 -0.056 0.000 1.149 240 V CA 0.410 62.696 62.300 -0.023 0.000 1.112 240 V CB -0.417 31.442 31.823 0.060 0.000 0.777 240 V HN 0.256 nan 8.190 nan 0.000 0.464 241 R N 1.046 121.529 120.500 -0.028 0.000 2.161 241 R HA 0.169 4.503 4.340 -0.011 0.000 0.213 241 R C 0.683 176.942 176.300 -0.068 0.000 1.055 241 R CA 0.507 56.583 56.100 -0.039 0.000 0.996 241 R CB -0.127 30.166 30.300 -0.011 0.000 0.901 241 R HN 0.467 nan 8.270 nan 0.000 0.456 242 N N 1.366 120.024 118.700 -0.070 0.000 2.426 242 N HA 0.030 4.764 4.740 -0.011 0.000 0.257 242 N C -0.023 175.408 175.510 -0.133 0.000 1.002 242 N CA -0.005 52.996 53.050 -0.081 0.000 0.942 242 N CB 1.019 39.474 38.487 -0.052 0.000 1.112 242 N HN -0.183 nan 8.380 nan 0.000 0.499 243 K N 2.294 122.585 120.400 -0.181 0.000 2.458 243 K HA 0.130 4.444 4.320 -0.011 0.000 0.194 243 K C 0.070 176.570 176.600 -0.167 0.000 1.024 243 K CA 0.027 56.152 56.287 -0.270 0.000 1.108 243 K CB 0.111 32.314 32.500 -0.495 0.000 0.846 243 K HN 0.420 nan 8.250 nan 0.000 0.518 244 R N 1.232 121.669 120.500 -0.106 0.000 2.442 244 R HA 0.119 4.453 4.340 -0.011 0.000 0.291 244 R C 1.524 177.782 176.300 -0.069 0.000 1.069 244 R CA 0.013 56.071 56.100 -0.070 0.000 1.022 244 R CB 0.331 30.602 30.300 -0.047 0.000 0.976 244 R HN 0.161 nan 8.270 nan 0.000 0.443 245 I N -1.107 119.429 120.570 -0.057 0.000 3.941 245 I HA 0.187 4.350 4.170 -0.011 0.000 0.321 245 I C -0.209 175.886 176.117 -0.036 0.000 1.284 245 I CA -0.258 61.011 61.300 -0.050 0.000 1.226 245 I CB 0.075 38.046 38.000 -0.049 0.000 1.045 245 I HN 0.549 nan 8.210 nan 0.000 0.420 246 N N -1.235 117.448 118.700 -0.029 0.000 3.308 246 N HA 0.129 4.863 4.740 -0.011 0.000 0.276 246 N C -0.172 175.327 175.510 -0.018 0.000 1.533 246 N CA -0.535 52.502 53.050 -0.022 0.000 0.878 246 N CB 0.236 38.713 38.487 -0.017 0.000 1.566 246 N HN -0.193 nan 8.380 nan 0.000 0.546 247 D N -0.860 119.531 120.400 -0.014 0.000 2.310 247 D HA 0.087 4.721 4.640 -0.011 0.000 0.212 247 D C 0.786 177.080 176.300 -0.009 0.000 0.965 247 D CA 0.988 54.981 54.000 -0.012 0.000 0.879 247 D CB 0.097 40.892 40.800 -0.009 0.000 0.921 247 D HN 0.535 nan 8.370 nan 0.000 0.510 248 L N -0.982 120.236 121.223 -0.008 0.000 2.858 248 L HA 0.285 4.619 4.340 -0.011 0.000 0.251 248 L C -0.329 176.540 176.870 -0.003 0.000 1.149 248 L CA -0.099 54.739 54.840 -0.005 0.000 0.955 248 L CB 0.352 42.409 42.059 -0.003 0.000 1.289 248 L HN -0.228 nan 8.230 nan 0.000 0.542 249 N N 0.310 119.006 118.700 -0.007 0.000 2.399 249 N HA 0.225 4.959 4.740 -0.011 0.000 0.284 249 N C -1.363 174.138 175.510 -0.014 0.000 1.025 249 N CA -0.463 52.585 53.050 -0.004 0.000 0.885 249 N CB 1.842 40.326 38.487 -0.005 0.000 1.339 249 N HN -0.065 nan 8.380 nan 0.000 0.487 250 D N 3.198 123.595 120.400 -0.006 0.000 2.408 250 D HA 0.275 4.909 4.640 -0.011 0.000 0.243 250 D C 1.020 177.323 176.300 0.004 0.000 1.075 250 D CA -0.458 53.530 54.000 -0.020 0.000 0.832 250 D CB 1.244 42.040 40.800 -0.007 0.000 1.162 250 D HN 0.445 nan 8.370 nan 0.000 0.515 251 I N 2.864 123.412 120.570 -0.037 0.000 2.151 251 I HA -0.291 3.873 4.170 -0.011 0.000 0.243 251 I C 1.817 178.066 176.117 0.221 0.000 1.080 251 I CA 1.057 62.376 61.300 0.031 0.000 1.339 251 I CB -0.224 37.740 38.000 -0.060 0.000 1.039 251 I HN 0.425 nan 8.210 nan 0.000 0.409 252 F N 1.254 121.202 119.950 -0.002 0.000 2.206 252 F HA -0.075 4.445 4.527 -0.011 0.000 0.298 252 F C 2.444 178.243 175.800 -0.002 0.000 1.090 252 F CA 1.013 59.013 58.000 -0.000 0.000 1.323 252 F CB -1.014 37.981 39.000 -0.008 0.000 1.028 252 F HN -0.008 nan 8.300 nan 0.000 0.492 253 K N -0.042 120.468 120.400 0.184 0.000 2.147 253 K HA -0.157 4.157 4.320 -0.011 0.000 0.205 253 K C 1.361 178.001 176.600 0.068 0.000 1.049 253 K CA 1.444 57.786 56.287 0.091 0.000 0.936 253 K CB -0.156 32.377 32.500 0.056 0.000 0.722 253 K HN 0.087 nan 8.250 nan 0.000 0.446 254 D N 0.440 120.892 120.400 0.085 0.000 2.317 254 D HA -0.024 4.609 4.640 -0.011 0.000 0.211 254 D C 0.239 176.595 176.300 0.093 0.000 0.966 254 D CA 0.462 54.507 54.000 0.074 0.000 0.876 254 D CB 0.107 40.949 40.800 0.070 0.000 0.927 254 D HN 0.083 nan 8.370 nan 0.000 0.519 255 R N 0.962 121.533 120.500 0.118 0.000 2.640 255 R HA 0.153 4.487 4.340 -0.011 0.000 0.270 255 R C 0.315 176.587 176.300 -0.046 0.000 1.024 255 R CA 0.231 56.413 56.100 0.138 0.000 1.085 255 R CB 0.649 31.042 30.300 0.156 0.000 0.963 255 R HN -0.244 nan 8.270 nan 0.000 0.426 256 R N 2.552 122.903 120.500 -0.248 0.000 2.651 256 R HA 0.070 4.404 4.340 -0.011 0.000 0.282 256 R C 0.059 175.720 176.300 -1.065 0.000 1.565 256 R CA -0.176 55.669 56.100 -0.426 0.000 1.661 256 R CB 0.648 30.911 30.300 -0.061 0.000 1.189 256 R HN 0.744 nan 8.270 nan 0.000 0.621 257 E N 1.288 120.950 120.200 -0.897 0.000 2.265 257 E HA -0.199 4.145 4.350 -0.011 0.000 0.196 257 E C 1.302 177.501 176.600 -0.669 0.000 0.996 257 E CA 1.039 56.904 56.400 -0.893 0.000 0.832 257 E CB 0.510 29.965 29.700 -0.407 0.000 0.756 257 E HN 0.452 nan 8.360 nan 0.000 0.491 258 E N 0.264 120.084 120.200 -0.633 0.000 2.219 258 E HA -0.225 4.119 4.350 -0.011 0.000 0.198 258 E C 0.902 177.148 176.600 -0.591 0.000 0.998 258 E CA 1.291 57.320 56.400 -0.618 0.000 0.818 258 E CB -0.380 28.855 29.700 -0.774 0.000 0.741 258 E HN 0.478 nan 8.360 nan 0.000 0.477 259 Y N -0.412 119.709 120.300 -0.297 0.000 2.458 259 Y HA 0.196 4.740 4.550 -0.011 0.000 0.256 259 Y C 0.186 176.132 175.900 0.077 0.000 1.159 259 Y CA -0.608 57.433 58.100 -0.098 0.000 1.261 259 Y CB 0.060 38.493 38.460 -0.045 0.000 1.119 259 Y HN -0.121 nan 8.280 nan 0.000 0.524 260 Y N -0.179 120.075 120.300 -0.077 0.000 2.304 260 Y HA 0.286 4.830 4.550 -0.011 0.000 0.328 260 Y C 0.319 176.133 175.900 -0.144 0.000 1.123 260 Y CA -2.226 55.730 58.100 -0.239 0.000 1.218 260 Y CB -0.060 38.008 38.460 -0.653 0.000 1.207 260 Y HN 0.045 nan 8.280 nan 0.000 0.495 261 F N 0.117 120.187 119.950 0.200 0.000 3.091 261 F HA -0.278 4.242 4.527 -0.011 0.000 0.288 261 F C 0.588 176.444 175.800 0.094 0.000 0.907 261 F CA 0.806 58.874 58.000 0.113 0.000 1.028 261 F CB -1.941 37.117 39.000 0.096 0.000 1.022 261 F HN 0.661 nan 8.300 nan 0.000 0.665 262 R N 0.000 120.655 120.500 0.259 0.000 2.786 262 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 262 R CA 0.000 56.200 56.100 0.167 0.000 0.921 262 R CB 0.000 30.375 30.300 0.125 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535