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 1v4v_1_B DATA FIRST_RESID 6 DATA SEQUENCE KRVVLAFGTR PEATKXAPVY LALRGIPGLK PLVLLTGQHR EQLRQALSLF DATA SEQUENCE GIQEDRNLDV XQERQALPDL AARILPQAAR ALKEXGADYV LVHGDTLTTF DATA SEQUENCE AVAWAAFLEG IPVGHVEAGL RSGNLKEPFP EEANRRLTDV LTDLDFAPTP DATA SEQUENCE LAKANLLKEG KREEGILVTG QTGVDAVLLA AKLGRLPEGL PEGPYVTVTX DATA SEQUENCE HRRENWPLLS DLAQALKRVA EAFPHLTFVY PVHLNPVVRE AVFPVLKGVR DATA SEQUENCE NFVLLDPLEY GSXAALXRAS LLLVTDSGGL QEEGAALGVP VVVLRNVTER DATA SEQUENCE PEGLKAGILK LAGTDPEGVY RVVKGLLENP EELSRXRKAK NPYGDGKAGL DATA SEQUENCE XVARGVAWRL GLGPRPEDWL P 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.608 176.600 0.013 0.000 0.988 6 K CA 0.000 56.294 56.287 0.011 0.000 0.838 6 K CB 0.000 32.508 32.500 0.014 0.000 1.064 7 R N 0.948 121.464 120.500 0.027 0.000 2.338 7 R HA 0.571 4.911 4.340 0.000 0.000 0.317 7 R C -0.407 175.930 176.300 0.061 0.000 0.968 7 R CA -0.815 55.303 56.100 0.030 0.000 0.849 7 R CB 1.521 31.836 30.300 0.025 0.000 1.128 7 R HN 0.176 nan 8.270 nan 0.000 0.448 8 V N 4.490 124.438 119.914 0.057 0.000 2.334 8 V HA 0.250 4.370 4.120 0.000 0.000 0.281 8 V C -0.147 176.010 176.094 0.105 0.000 1.016 8 V CA -0.827 61.535 62.300 0.104 0.000 0.832 8 V CB 1.669 33.533 31.823 0.068 0.000 0.999 8 V HN 0.467 nan 8.190 nan 0.000 0.439 9 V N 6.817 126.805 119.914 0.123 0.000 2.383 9 V HA 0.378 4.498 4.120 0.000 0.000 0.275 9 V C -0.156 176.025 176.094 0.146 0.000 1.036 9 V CA -0.443 61.922 62.300 0.108 0.000 0.889 9 V CB 1.365 33.225 31.823 0.062 0.000 0.985 9 V HN 0.601 nan 8.190 nan 0.000 0.459 10 L N 5.165 126.494 121.223 0.178 0.000 2.264 10 L HA 0.711 5.051 4.340 0.000 0.000 0.289 10 L C 0.430 177.389 176.870 0.150 0.000 1.044 10 L CA 0.186 55.183 54.840 0.261 0.000 0.807 10 L CB 1.317 43.624 42.059 0.413 0.000 1.192 10 L HN 0.728 nan 8.230 nan 0.000 0.425 11 A N 4.720 127.631 122.820 0.152 0.000 2.304 11 A HA 0.898 5.218 4.320 0.000 0.000 0.314 11 A C -0.920 176.725 177.584 0.100 0.000 1.187 11 A CA -0.356 51.662 52.037 -0.032 0.000 0.810 11 A CB 0.343 19.340 19.000 -0.005 0.000 1.183 11 A HN 0.568 nan 8.150 nan 0.000 0.487 12 F N -0.860 119.104 119.950 0.024 0.000 2.713 12 F HA 0.752 5.280 4.527 0.000 0.000 0.311 12 F C 0.449 176.250 175.800 0.002 0.000 1.141 12 F CA -0.409 57.603 58.000 0.019 0.000 0.939 12 F CB 1.305 40.305 39.000 -0.001 0.000 1.325 12 F HN 0.504 nan 8.300 nan 0.000 0.453 13 G N -0.469 108.460 108.800 0.216 0.000 3.443 13 G HA2 0.400 4.360 3.960 0.000 0.000 0.252 13 G HA3 0.400 4.360 3.960 0.000 0.000 0.252 13 G C -0.383 174.600 174.900 0.138 0.000 1.015 13 G CA 0.386 45.551 45.100 0.109 0.000 0.891 13 G HN 0.963 nan 8.290 nan 0.000 0.510 14 T N -3.199 111.459 114.554 0.174 0.000 2.924 14 T HA 0.485 4.835 4.350 0.000 0.000 0.291 14 T C 1.002 175.746 174.700 0.075 0.000 1.045 14 T CA -0.672 61.495 62.100 0.112 0.000 1.015 14 T CB 2.541 71.456 68.868 0.078 0.000 1.103 14 T HN -0.037 nan 8.240 nan 0.000 0.496 15 R N 0.621 121.144 120.500 0.039 0.000 2.081 15 R HA 0.008 4.349 4.340 0.000 0.000 0.235 15 R C -0.854 175.360 176.300 -0.142 0.000 1.131 15 R CA 1.468 57.552 56.100 -0.026 0.000 0.960 15 R CB -1.427 28.869 30.300 -0.008 0.000 0.856 15 R HN 0.539 nan 8.270 nan 0.000 0.436 16 P HA -0.139 nan 4.420 nan 0.000 0.217 16 P C 0.557 177.670 177.300 -0.311 0.000 1.150 16 P CA 1.284 64.267 63.100 -0.195 0.000 0.832 16 P CB 0.071 31.719 31.700 -0.086 0.000 0.787 17 E N -0.476 119.560 120.200 -0.273 0.000 2.072 17 E HA -0.129 4.221 4.350 0.000 0.000 0.191 17 E C 2.105 178.261 176.600 -0.739 0.000 0.985 17 E CA 1.121 57.244 56.400 -0.461 0.000 0.801 17 E CB -0.554 29.058 29.700 -0.146 0.000 0.750 17 E HN 0.132 nan 8.360 nan 0.000 0.452 18 A N 1.226 123.670 122.820 -0.625 0.000 1.877 18 A HA -0.223 4.097 4.320 0.000 0.000 0.216 18 A C 2.486 179.657 177.584 -0.688 0.000 1.186 18 A CA 2.277 53.819 52.037 -0.825 0.000 0.620 18 A CB -1.216 17.651 19.000 -0.222 0.000 0.822 18 A HN 0.421 nan 8.150 nan 0.000 0.443 19 T N -1.590 112.638 114.554 -0.544 0.000 2.821 19 T HA -0.038 4.312 4.350 0.000 0.000 0.267 19 T C 1.124 175.476 174.700 -0.580 0.000 1.046 19 T CA 1.196 62.952 62.100 -0.574 0.000 1.139 19 T CB -0.306 68.075 68.868 -0.812 0.000 0.871 19 T HN 0.457 nan 8.240 nan 0.000 0.454 23 P HA -0.041 nan 4.420 nan 0.000 0.218 23 P C 1.517 178.748 177.300 -0.115 0.000 1.149 23 P CA 1.825 64.815 63.100 -0.184 0.000 0.817 23 P CB 0.059 31.659 31.700 -0.167 0.000 0.785 24 V N -1.359 118.476 119.914 -0.132 0.000 2.307 24 V HA -0.252 3.868 4.120 0.000 0.000 0.245 24 V C 2.273 178.347 176.094 -0.032 0.000 1.045 24 V CA 1.599 63.837 62.300 -0.103 0.000 1.024 24 V CB -1.360 30.389 31.823 -0.123 0.000 0.651 24 V HN 0.053 nan 8.190 nan 0.000 0.449 25 Y N 0.642 120.874 120.300 -0.113 0.000 2.128 25 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 25 Y C 2.252 178.125 175.900 -0.046 0.000 1.154 25 Y CA 1.795 59.862 58.100 -0.055 0.000 1.149 25 Y CB -0.203 38.231 38.460 -0.042 0.000 0.976 25 Y HN 0.130 nan 8.280 nan 0.000 0.505 26 L N -0.395 120.927 121.223 0.165 0.000 2.083 26 L HA -0.228 4.112 4.340 0.000 0.000 0.209 26 L C 2.759 179.620 176.870 -0.014 0.000 1.083 26 L CA 1.141 56.040 54.840 0.098 0.000 0.752 26 L CB -0.922 41.198 42.059 0.102 0.000 0.899 26 L HN 0.354 nan 8.230 nan 0.000 0.433 27 A N -0.070 122.726 122.820 -0.039 0.000 1.929 27 A HA -0.097 4.223 4.320 0.000 0.000 0.216 27 A C 2.247 179.783 177.584 -0.080 0.000 1.176 27 A CA 1.080 53.085 52.037 -0.053 0.000 0.628 27 A CB -0.536 18.427 19.000 -0.060 0.000 0.816 27 A HN 0.335 nan 8.150 nan 0.000 0.444 28 L N -1.097 120.053 121.223 -0.121 0.000 2.083 28 L HA -0.146 4.194 4.340 0.000 0.000 0.209 28 L C 2.723 179.496 176.870 -0.161 0.000 1.083 28 L CA 1.591 56.345 54.840 -0.143 0.000 0.752 28 L CB -0.381 41.569 42.059 -0.181 0.000 0.899 28 L HN 0.423 nan 8.230 nan 0.000 0.433 29 R N 0.301 120.672 120.500 -0.216 0.000 2.152 29 R HA -0.129 4.212 4.340 0.000 0.000 0.232 29 R C 1.931 178.179 176.300 -0.086 0.000 1.117 29 R CA 1.257 57.251 56.100 -0.178 0.000 0.981 29 R CB -0.291 29.904 30.300 -0.174 0.000 0.870 29 R HN 0.370 nan 8.270 nan 0.000 0.451 30 G N -0.159 108.603 108.800 -0.064 0.000 2.920 30 G HA2 0.114 4.074 3.960 0.000 0.000 0.208 30 G HA3 0.114 4.074 3.960 0.000 0.000 0.208 30 G C 0.332 175.213 174.900 -0.031 0.000 1.159 30 G CA -0.231 44.848 45.100 -0.034 0.000 0.784 30 G HN 0.149 nan 8.290 nan 0.000 0.535 31 I N 1.483 122.028 120.570 -0.042 0.000 2.330 31 I HA 0.248 4.418 4.170 0.000 0.000 0.289 31 I C -2.301 173.801 176.117 -0.026 0.000 1.001 31 I CA -2.227 59.055 61.300 -0.029 0.000 1.193 31 I CB 2.140 40.121 38.000 -0.031 0.000 1.345 31 I HN -0.157 nan 8.210 nan 0.000 0.461 32 P HA 0.114 nan 4.420 nan 0.000 0.268 32 P C 0.841 178.135 177.300 -0.011 0.000 1.205 32 P CA 0.531 63.624 63.100 -0.011 0.000 0.771 32 P CB 0.723 32.421 31.700 -0.004 0.000 0.858 33 G N 1.378 110.172 108.800 -0.011 0.000 2.199 33 G HA2 -0.210 3.751 3.960 0.000 0.000 0.254 33 G HA3 -0.210 3.751 3.960 0.000 0.000 0.254 33 G C -0.187 174.704 174.900 -0.014 0.000 0.982 33 G CA -0.299 44.795 45.100 -0.009 0.000 0.632 33 G HN 0.461 nan 8.290 nan 0.000 0.529 34 L N -0.082 121.126 121.223 -0.025 0.000 2.342 34 L HA 0.737 5.077 4.340 0.000 0.000 0.271 34 L C 0.026 176.866 176.870 -0.051 0.000 1.008 34 L CA -0.975 53.844 54.840 -0.035 0.000 0.818 34 L CB 2.255 44.286 42.059 -0.047 0.000 1.296 34 L HN 0.118 nan 8.230 nan 0.000 0.427 35 K N 4.542 124.912 120.400 -0.050 0.000 2.545 35 K HA 0.480 4.800 4.320 0.000 0.000 0.252 35 K C -2.733 173.817 176.600 -0.082 0.000 0.948 35 K CA -1.489 54.758 56.287 -0.067 0.000 0.827 35 K CB 2.372 34.854 32.500 -0.031 0.000 1.128 35 K HN 0.178 nan 8.250 nan 0.000 0.429 36 P HA 0.291 nan 4.420 nan 0.000 0.282 36 P C -1.006 176.279 177.300 -0.024 0.000 1.249 36 P CA -0.515 62.471 63.100 -0.190 0.000 0.806 36 P CB 1.359 32.720 31.700 -0.565 0.000 0.984 37 L N 1.728 123.025 121.223 0.123 0.000 2.393 37 L HA 0.571 4.911 4.340 0.000 0.000 0.260 37 L C -0.439 176.557 176.870 0.209 0.000 1.002 37 L CA -1.292 53.657 54.840 0.182 0.000 0.818 37 L CB 2.522 44.633 42.059 0.087 0.000 1.369 37 L HN 0.060 nan 8.230 nan 0.000 0.412 38 V N 2.822 122.822 119.914 0.145 0.000 2.448 38 V HA 0.420 4.540 4.120 0.000 0.000 0.295 38 V C -0.716 175.305 176.094 -0.121 0.000 1.025 38 V CA -0.502 61.803 62.300 0.008 0.000 0.859 38 V CB 2.077 33.881 31.823 -0.032 0.000 0.988 38 V HN 0.442 nan 8.190 nan 0.000 0.431 39 L N 6.857 127.951 121.223 -0.215 0.000 2.294 39 L HA 0.584 4.925 4.340 0.000 0.000 0.283 39 L C -0.597 176.053 176.870 -0.366 0.000 1.015 39 L CA 0.127 54.842 54.840 -0.209 0.000 0.831 39 L CB 1.055 43.037 42.059 -0.128 0.000 1.217 39 L HN 0.517 nan 8.230 nan 0.000 0.420 40 L N 4.576 125.612 121.223 -0.311 0.000 2.349 40 L HA 0.400 4.741 4.340 0.000 0.000 0.275 40 L C 0.992 177.746 176.870 -0.194 0.000 1.115 40 L CA 0.036 54.682 54.840 -0.323 0.000 0.820 40 L CB 1.288 43.224 42.059 -0.205 0.000 1.135 40 L HN 0.827 nan 8.230 nan 0.000 0.445 41 T N -2.181 112.277 114.554 -0.159 0.000 3.058 41 T HA 0.258 4.608 4.350 0.000 0.000 0.278 41 T C 0.519 175.186 174.700 -0.056 0.000 0.974 41 T CA 0.033 62.080 62.100 -0.088 0.000 0.893 41 T CB 0.514 69.345 68.868 -0.062 0.000 1.138 41 T HN 0.618 nan 8.240 nan 0.000 0.529 42 G N 1.178 109.946 108.800 -0.054 0.000 2.671 42 G HA2 0.484 4.444 3.960 0.000 0.000 0.275 42 G HA3 0.484 4.444 3.960 0.000 0.000 0.275 42 G C 0.590 175.430 174.900 -0.100 0.000 1.368 42 G CA -0.347 44.722 45.100 -0.051 0.000 1.044 42 G HN 0.370 nan 8.290 nan 0.000 0.543 43 Q N -1.488 118.197 119.800 -0.191 0.000 2.339 43 Q HA 0.061 4.401 4.340 0.000 0.000 0.205 43 Q C -0.207 175.563 176.000 -0.384 0.000 0.925 43 Q CA 0.602 56.208 55.803 -0.329 0.000 0.898 43 Q CB 0.171 28.633 28.738 -0.460 0.000 1.013 43 Q HN 0.471 nan 8.270 nan 0.000 0.504 44 H N 1.361 120.439 119.070 0.012 0.000 2.690 44 H HA 0.268 4.824 4.556 0.000 0.000 0.280 44 H C 0.327 175.660 175.328 0.009 0.000 1.138 44 H CA -0.273 55.782 56.048 0.012 0.000 1.241 44 H CB 1.143 30.916 29.762 0.018 0.000 1.394 44 H HN 0.249 nan 8.280 nan 0.000 0.489 45 R N 2.042 122.587 120.500 0.075 0.000 2.075 45 R HA -0.099 4.241 4.340 0.000 0.000 0.232 45 R C 1.235 177.566 176.300 0.052 0.000 1.126 45 R CA 1.020 57.144 56.100 0.041 0.000 0.963 45 R CB 0.384 30.691 30.300 0.012 0.000 0.858 45 R HN 0.389 nan 8.270 nan 0.000 0.435 46 E N 0.803 121.038 120.200 0.059 0.000 2.110 46 E HA -0.216 4.134 4.350 0.000 0.000 0.193 46 E C 2.026 178.653 176.600 0.046 0.000 0.988 46 E CA 1.284 57.710 56.400 0.044 0.000 0.804 46 E CB -0.104 29.618 29.700 0.036 0.000 0.745 46 E HN 0.552 nan 8.360 nan 0.000 0.458 47 Q N -0.132 119.708 119.800 0.066 0.000 2.079 47 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 47 Q C 2.258 178.297 176.000 0.064 0.000 0.974 47 Q CA 0.666 56.501 55.803 0.054 0.000 0.840 47 Q CB 0.004 28.776 28.738 0.056 0.000 0.898 47 Q HN 0.196 nan 8.270 nan 0.000 0.430 48 L N 0.558 121.831 121.223 0.083 0.000 2.056 48 L HA -0.156 4.185 4.340 0.000 0.000 0.207 48 L C 2.324 179.238 176.870 0.074 0.000 1.078 48 L CA 1.665 56.558 54.840 0.090 0.000 0.749 48 L CB -0.811 41.304 42.059 0.094 0.000 0.901 48 L HN 0.237 nan 8.230 nan 0.000 0.433 49 R N -0.670 119.860 120.500 0.050 0.000 2.096 49 R HA -0.225 4.115 4.340 0.000 0.000 0.235 49 R C 2.207 178.528 176.300 0.036 0.000 1.127 49 R CA 1.269 57.390 56.100 0.035 0.000 0.968 49 R CB -0.155 30.157 30.300 0.021 0.000 0.861 49 R HN 0.283 nan 8.270 nan 0.000 0.440 50 Q N 0.474 120.295 119.800 0.034 0.000 2.050 50 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 50 Q C 1.936 177.956 176.000 0.034 0.000 0.980 50 Q CA 2.032 57.850 55.803 0.025 0.000 0.840 50 Q CB -0.218 28.531 28.738 0.019 0.000 0.898 50 Q HN 0.345 nan 8.270 nan 0.000 0.424 51 A N 0.013 122.864 122.820 0.051 0.000 1.902 51 A HA -0.140 4.180 4.320 0.000 0.000 0.217 51 A C 2.085 179.747 177.584 0.129 0.000 1.181 51 A CA 1.459 53.538 52.037 0.070 0.000 0.623 51 A CB -0.791 18.239 19.000 0.051 0.000 0.818 51 A HN 0.451 nan 8.150 nan 0.000 0.443 52 L N 0.517 121.811 121.223 0.118 0.000 2.141 52 L HA -0.148 4.192 4.340 0.000 0.000 0.209 52 L C 2.941 179.889 176.870 0.130 0.000 1.094 52 L CA 1.340 56.267 54.840 0.146 0.000 0.763 52 L CB -0.443 41.659 42.059 0.071 0.000 0.908 52 L HN 0.631 nan 8.230 nan 0.000 0.437 53 S N 0.288 116.024 115.700 0.061 0.000 2.419 53 S HA -0.221 4.250 4.470 0.000 0.000 0.233 53 S C 1.945 176.535 174.600 -0.016 0.000 1.016 53 S CA 1.003 59.216 58.200 0.023 0.000 0.974 53 S CB -0.611 62.593 63.200 0.006 0.000 0.786 53 S HN 0.338 nan 8.310 nan 0.000 0.492 54 L N 0.502 121.683 121.223 -0.069 0.000 2.079 54 L HA 0.127 4.467 4.340 0.000 0.000 0.210 54 L C 1.561 178.212 176.870 -0.365 0.000 1.081 54 L CA 1.731 56.409 54.840 -0.270 0.000 0.752 54 L CB -0.673 41.115 42.059 -0.452 0.000 0.896 54 L HN 0.371 nan 8.230 nan 0.000 0.433 55 F N -0.062 119.881 119.950 -0.012 0.000 2.732 55 F HA 0.382 4.910 4.527 0.001 0.000 0.303 55 F C 1.759 177.552 175.800 -0.012 0.000 1.110 55 F CA 0.343 58.336 58.000 -0.012 0.000 1.355 55 F CB -0.403 38.578 39.000 -0.032 0.000 1.081 55 F HN 0.155 nan 8.300 nan 0.000 0.565 56 G N 1.508 110.369 108.800 0.101 0.000 2.176 56 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 56 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 56 G C 0.013 174.944 174.900 0.052 0.000 1.024 56 G CA -0.094 45.046 45.100 0.067 0.000 0.755 56 G HN 0.364 nan 8.290 nan 0.000 0.507 57 I N -0.274 120.305 120.570 0.015 0.000 2.412 57 I HA 0.538 4.708 4.170 0.000 0.000 0.296 57 I C 0.108 176.172 176.117 -0.087 0.000 0.987 57 I CA -0.882 60.342 61.300 -0.126 0.000 1.180 57 I CB 1.826 39.615 38.000 -0.351 0.000 1.340 57 I HN 0.032 nan 8.210 nan 0.000 0.455 58 Q N 4.478 124.227 119.800 -0.084 0.000 2.377 58 Q HA 0.313 4.654 4.340 0.000 0.000 0.271 58 Q C -0.501 175.468 176.000 -0.051 0.000 1.077 58 Q CA -0.835 54.944 55.803 -0.039 0.000 0.820 58 Q CB 1.924 30.660 28.738 -0.003 0.000 1.347 58 Q HN 0.534 nan 8.270 nan 0.000 0.444 59 E N 1.472 121.648 120.200 -0.040 0.000 2.371 59 E HA 0.057 4.407 4.350 0.000 0.000 0.257 59 E C -0.787 175.802 176.600 -0.019 0.000 1.134 59 E CA 0.054 56.424 56.400 -0.050 0.000 0.919 59 E CB 0.812 30.462 29.700 -0.082 0.000 1.025 59 E HN 0.611 nan 8.360 nan 0.000 0.438 60 D N 0.029 120.419 120.400 -0.016 0.000 2.422 60 D HA 0.094 4.734 4.640 0.000 0.000 0.218 60 D C 0.478 176.767 176.300 -0.019 0.000 1.047 60 D CA 0.234 54.234 54.000 0.001 0.000 0.885 60 D CB 1.016 41.831 40.800 0.025 0.000 1.035 60 D HN 0.357 nan 8.370 nan 0.000 0.502 61 R N 0.150 120.624 120.500 -0.043 0.000 2.692 61 R HA 0.268 4.608 4.340 0.000 0.000 0.269 61 R C -1.832 174.424 176.300 -0.074 0.000 1.030 61 R CA -0.566 55.504 56.100 -0.049 0.000 0.882 61 R CB 1.837 32.111 30.300 -0.043 0.000 1.250 61 R HN -0.196 nan 8.270 nan 0.000 0.465 62 N N 3.082 121.744 118.700 -0.064 0.000 2.249 62 N HA 0.383 5.123 4.740 0.000 0.000 0.296 62 N C -0.900 174.573 175.510 -0.062 0.000 1.051 62 N CA -0.632 52.375 53.050 -0.072 0.000 0.815 62 N CB 2.200 40.653 38.487 -0.057 0.000 1.487 62 N HN 0.317 nan 8.380 nan 0.000 0.475 63 L N 0.362 121.544 121.223 -0.068 0.000 2.439 63 L HA 0.271 4.611 4.340 0.000 0.000 0.259 63 L C 0.416 177.257 176.870 -0.049 0.000 1.129 63 L CA -0.492 54.314 54.840 -0.056 0.000 0.803 63 L CB 0.546 42.570 42.059 -0.058 0.000 1.161 63 L HN 0.457 nan 8.230 nan 0.000 0.462 64 D N 1.441 121.816 120.400 -0.041 0.000 2.396 64 D HA 0.418 5.058 4.640 0.000 0.000 0.225 64 D C -0.652 175.626 176.300 -0.036 0.000 1.121 64 D CA -0.208 53.770 54.000 -0.036 0.000 0.853 64 D CB 1.030 41.812 40.800 -0.029 0.000 1.043 64 D HN 0.296 nan 8.370 nan 0.000 0.500 68 E N 0.723 120.923 120.200 0.001 0.000 2.450 68 E HA 0.615 4.965 4.350 0.000 0.000 0.248 68 E C -0.474 176.136 176.600 0.016 0.000 0.930 68 E CA -0.828 55.587 56.400 0.024 0.000 0.854 68 E CB 0.974 30.692 29.700 0.030 0.000 1.355 68 E HN -0.151 nan 8.360 nan 0.000 0.402 69 R N 0.243 120.759 120.500 0.027 0.000 2.491 69 R HA 0.250 4.590 4.340 0.000 0.000 0.283 69 R C 0.203 176.516 176.300 0.022 0.000 1.072 69 R CA 0.052 56.167 56.100 0.026 0.000 1.048 69 R CB 0.223 30.543 30.300 0.034 0.000 0.983 69 R HN 0.530 nan 8.270 nan 0.000 0.450 70 Q N 1.413 121.225 119.800 0.020 0.000 2.397 70 Q HA 0.615 4.955 4.340 0.000 0.000 0.275 70 Q C -1.113 174.903 176.000 0.027 0.000 1.090 70 Q CA -0.998 54.817 55.803 0.020 0.000 0.809 70 Q CB 1.993 30.739 28.738 0.013 0.000 1.362 70 Q HN 0.766 nan 8.270 nan 0.000 0.431 71 A N 3.390 126.228 122.820 0.030 0.000 2.540 71 A HA 0.095 4.415 4.320 0.000 0.000 0.239 71 A C 1.000 178.607 177.584 0.039 0.000 1.061 71 A CA -0.024 52.037 52.037 0.039 0.000 0.758 71 A CB 0.007 19.030 19.000 0.039 0.000 0.991 71 A HN 0.982 nan 8.150 nan 0.000 0.502 72 L N 2.339 123.589 121.223 0.045 0.000 2.013 72 L HA -0.177 4.163 4.340 0.000 0.000 0.212 72 L C -0.464 176.434 176.870 0.047 0.000 1.073 72 L CA 1.906 56.768 54.840 0.036 0.000 0.753 72 L CB -1.594 40.480 42.059 0.025 0.000 0.890 72 L HN 0.520 nan 8.230 nan 0.000 0.432 73 P HA -0.134 nan 4.420 nan 0.000 0.217 73 P C 0.988 178.322 177.300 0.057 0.000 1.150 73 P CA 1.284 64.422 63.100 0.063 0.000 0.832 73 P CB -0.004 31.732 31.700 0.061 0.000 0.787 74 D N -0.879 119.547 120.400 0.044 0.000 2.144 74 D HA -0.107 4.533 4.640 0.000 0.000 0.200 74 D C 1.902 178.220 176.300 0.031 0.000 0.978 74 D CA 0.852 54.872 54.000 0.034 0.000 0.833 74 D CB -0.533 40.283 40.800 0.027 0.000 0.961 74 D HN 0.075 nan 8.370 nan 0.000 0.470 75 L N 1.430 122.672 121.223 0.032 0.000 1.994 75 L HA -0.080 4.261 4.340 0.000 0.000 0.208 75 L C 2.248 179.140 176.870 0.036 0.000 1.071 75 L CA 1.887 56.743 54.840 0.026 0.000 0.745 75 L CB -0.832 41.241 42.059 0.023 0.000 0.892 75 L HN -0.055 nan 8.230 nan 0.000 0.431 76 A N -0.296 122.559 122.820 0.058 0.000 1.908 76 A HA -0.152 4.168 4.320 0.000 0.000 0.218 76 A C 2.448 180.076 177.584 0.073 0.000 1.181 76 A CA 2.067 54.156 52.037 0.087 0.000 0.627 76 A CB -1.304 17.778 19.000 0.136 0.000 0.818 76 A HN 0.621 nan 8.150 nan 0.000 0.445 77 A N -0.784 122.074 122.820 0.063 0.000 1.972 77 A HA -0.139 4.181 4.320 0.000 0.000 0.219 77 A C 2.248 179.840 177.584 0.013 0.000 1.169 77 A CA 1.625 53.687 52.037 0.042 0.000 0.635 77 A CB -0.438 18.586 19.000 0.040 0.000 0.810 77 A HN 0.549 nan 8.150 nan 0.000 0.446 78 R N -0.550 119.957 120.500 0.011 0.000 2.093 78 R HA -0.022 4.318 4.340 0.000 0.000 0.224 78 R C 1.705 177.997 176.300 -0.014 0.000 1.101 78 R CA 1.175 57.273 56.100 -0.004 0.000 0.979 78 R CB -0.154 30.145 30.300 -0.003 0.000 0.877 78 R HN 0.441 nan 8.270 nan 0.000 0.441 79 I N 1.029 121.595 120.570 -0.007 0.000 2.233 79 I HA -0.227 3.943 4.170 0.000 0.000 0.243 79 I C 2.417 178.512 176.117 -0.037 0.000 1.093 79 I CA 0.891 62.179 61.300 -0.019 0.000 1.380 79 I CB -1.098 36.898 38.000 -0.006 0.000 1.067 79 I HN 0.285 nan 8.210 nan 0.000 0.413 80 L N 1.023 122.225 121.223 -0.036 0.000 1.963 80 L HA -0.230 4.111 4.340 0.000 0.000 0.220 80 L C -0.083 176.721 176.870 -0.109 0.000 1.076 80 L CA 2.468 57.258 54.840 -0.083 0.000 0.772 80 L CB -1.719 40.283 42.059 -0.094 0.000 0.892 80 L HN 0.162 nan 8.230 nan 0.000 0.435 81 P HA -0.178 nan 4.420 nan 0.000 0.215 81 P C 1.440 178.694 177.300 -0.077 0.000 1.157 81 P CA 1.272 64.317 63.100 -0.091 0.000 0.863 81 P CB -0.028 31.630 31.700 -0.070 0.000 0.787 82 Q N -0.574 119.189 119.800 -0.061 0.000 2.077 82 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 82 Q C 2.249 178.213 176.000 -0.060 0.000 0.989 82 Q CA 1.921 57.692 55.803 -0.054 0.000 0.853 82 Q CB -0.830 27.881 28.738 -0.047 0.000 0.907 82 Q HN 0.175 nan 8.270 nan 0.000 0.418 83 A N 1.029 123.810 122.820 -0.065 0.000 1.902 83 A HA -0.143 4.178 4.320 0.000 0.000 0.217 83 A C 2.310 179.849 177.584 -0.075 0.000 1.181 83 A CA 1.696 53.693 52.037 -0.067 0.000 0.623 83 A CB -0.814 18.145 19.000 -0.068 0.000 0.818 83 A HN 0.423 nan 8.150 nan 0.000 0.443 84 A N -0.294 122.470 122.820 -0.094 0.000 1.902 84 A HA -0.176 4.144 4.320 0.000 0.000 0.217 84 A C 2.276 179.812 177.584 -0.081 0.000 1.181 84 A CA 1.569 53.545 52.037 -0.102 0.000 0.623 84 A CB -0.473 18.448 19.000 -0.132 0.000 0.818 84 A HN 0.548 nan 8.150 nan 0.000 0.443 85 R N -0.701 119.755 120.500 -0.073 0.000 2.075 85 R HA -0.058 4.283 4.340 0.000 0.000 0.232 85 R C 2.538 178.807 176.300 -0.051 0.000 1.126 85 R CA 1.172 57.236 56.100 -0.059 0.000 0.963 85 R CB -0.489 29.779 30.300 -0.053 0.000 0.858 85 R HN 0.514 nan 8.270 nan 0.000 0.435 86 A N 1.393 124.183 122.820 -0.051 0.000 1.902 86 A HA -0.138 4.183 4.320 0.000 0.000 0.217 86 A C 2.205 179.765 177.584 -0.040 0.000 1.181 86 A CA 1.219 53.230 52.037 -0.044 0.000 0.623 86 A CB -0.569 18.402 19.000 -0.048 0.000 0.818 86 A HN 0.173 nan 8.150 nan 0.000 0.443 87 L N -0.905 120.291 121.223 -0.045 0.000 2.093 87 L HA -0.166 4.175 4.340 0.000 0.000 0.208 87 L C 2.510 179.358 176.870 -0.037 0.000 1.085 87 L CA 1.175 55.993 54.840 -0.038 0.000 0.755 87 L CB -0.416 41.616 42.059 -0.044 0.000 0.904 87 L HN 0.225 nan 8.230 nan 0.000 0.435 88 K N 0.432 120.805 120.400 -0.046 0.000 2.062 88 K HA 0.005 4.325 4.320 0.000 0.000 0.205 88 K C 0.887 177.467 176.600 -0.034 0.000 1.051 88 K CA 0.714 56.975 56.287 -0.044 0.000 0.941 88 K CB -0.207 32.261 32.500 -0.052 0.000 0.719 88 K HN 0.418 nan 8.250 nan 0.000 0.440 92 A N 0.181 123.002 122.820 0.002 0.000 2.520 92 A HA 0.502 4.822 4.320 0.000 0.000 0.245 92 A C 0.818 178.414 177.584 0.020 0.000 1.072 92 A CA 0.441 52.489 52.037 0.018 0.000 0.761 92 A CB 0.403 19.410 19.000 0.012 0.000 1.004 92 A HN 0.223 nan 8.150 nan 0.000 0.499 93 D N -0.323 120.110 120.400 0.055 0.000 2.392 93 D HA 0.153 4.793 4.640 0.000 0.000 0.206 93 D C -0.843 175.540 176.300 0.138 0.000 1.046 93 D CA 1.160 55.203 54.000 0.070 0.000 0.865 93 D CB 0.387 41.233 40.800 0.076 0.000 0.969 93 D HN 0.588 nan 8.370 nan 0.000 0.509 94 Y N 0.094 120.404 120.300 0.016 0.000 2.558 94 Y HA 0.287 4.837 4.550 0.000 0.000 0.333 94 Y C -1.580 174.352 175.900 0.053 0.000 1.125 94 Y CA -0.827 57.296 58.100 0.037 0.000 1.039 94 Y CB 1.637 40.126 38.460 0.048 0.000 1.331 94 Y HN -0.402 nan 8.280 nan 0.000 0.456 95 V N 5.949 125.873 119.914 0.017 0.000 2.656 95 V HA 0.542 4.662 4.120 0.000 0.000 0.307 95 V C -0.879 175.348 176.094 0.221 0.000 1.051 95 V CA -0.849 61.518 62.300 0.111 0.000 0.893 95 V CB 1.927 33.757 31.823 0.011 0.000 0.999 95 V HN 0.594 nan 8.190 nan 0.000 0.426 96 L N 5.328 126.711 121.223 0.266 0.000 2.341 96 L HA 0.814 5.155 4.340 0.000 0.000 0.278 96 L C -0.424 176.604 176.870 0.264 0.000 1.005 96 L CA -0.805 54.221 54.840 0.311 0.000 0.818 96 L CB 1.970 44.205 42.059 0.292 0.000 1.259 96 L HN 0.605 nan 8.230 nan 0.000 0.418 97 V N -1.245 118.835 119.914 0.275 0.000 3.046 97 V HA 0.653 4.773 4.120 0.000 0.000 0.316 97 V C -1.016 175.308 176.094 0.383 0.000 1.104 97 V CA -0.645 61.813 62.300 0.263 0.000 1.006 97 V CB 2.167 34.067 31.823 0.128 0.000 1.058 97 V HN 0.802 nan 8.190 nan 0.000 0.440 98 H N 0.159 119.381 119.070 0.254 0.000 2.851 98 H HA 0.677 5.233 4.556 0.001 0.000 0.372 98 H C 0.109 175.577 175.328 0.233 0.000 1.158 98 H CA 0.732 56.928 56.048 0.246 0.000 1.159 98 H CB 1.811 31.631 29.762 0.098 0.000 1.757 98 H HN 1.676 nan 8.280 nan 0.000 0.546 99 G N 3.374 112.077 108.800 -0.162 0.000 2.632 99 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 99 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 99 G C -0.486 174.530 174.900 0.194 0.000 1.341 99 G CA 0.306 45.442 45.100 0.060 0.000 0.880 99 G HN 0.799 nan 8.290 nan 0.000 0.566 100 D N -0.717 119.759 120.400 0.126 0.000 2.740 100 D HA 0.374 5.014 4.640 0.000 0.000 0.301 100 D C 1.047 177.382 176.300 0.057 0.000 1.408 100 D CA 0.738 54.793 54.000 0.091 0.000 0.808 100 D CB -0.369 40.461 40.800 0.051 0.000 1.128 100 D HN 0.918 nan 8.370 nan 0.000 0.465 101 T N -2.371 112.231 114.554 0.080 0.000 2.849 101 T HA 0.235 4.586 4.350 0.000 0.000 0.284 101 T C 1.251 175.987 174.700 0.060 0.000 1.004 101 T CA -0.811 61.323 62.100 0.056 0.000 1.021 101 T CB 1.578 70.489 68.868 0.072 0.000 1.013 101 T HN -0.009 nan 8.240 nan 0.000 0.527 102 L N 1.470 122.715 121.223 0.036 0.000 2.083 102 L HA -0.008 4.332 4.340 0.000 0.000 0.209 102 L C 2.725 179.658 176.870 0.105 0.000 1.083 102 L CA 2.017 56.896 54.840 0.066 0.000 0.752 102 L CB -1.141 40.933 42.059 0.025 0.000 0.899 102 L HN 0.965 nan 8.230 nan 0.000 0.433 103 T N -1.376 113.219 114.554 0.068 0.000 2.788 103 T HA -0.178 4.172 4.350 0.000 0.000 0.268 103 T C 1.742 176.476 174.700 0.057 0.000 1.044 103 T CA 1.854 63.986 62.100 0.053 0.000 1.139 103 T CB -0.427 68.464 68.868 0.038 0.000 0.867 103 T HN 0.424 nan 8.240 nan 0.000 0.454 104 T N 1.710 116.314 114.554 0.082 0.000 2.746 104 T HA -0.051 4.300 4.350 0.000 0.000 0.267 104 T C 1.527 176.263 174.700 0.061 0.000 1.039 104 T CA 1.019 63.167 62.100 0.079 0.000 1.142 104 T CB -0.433 68.497 68.868 0.104 0.000 0.866 104 T HN 0.404 nan 8.240 nan 0.000 0.444 105 F N 2.262 122.197 119.950 -0.027 0.000 2.146 105 F HA 0.121 4.649 4.527 0.000 0.000 0.298 105 F C 2.384 178.218 175.800 0.057 0.000 1.096 105 F CA 0.736 58.713 58.000 -0.038 0.000 1.275 105 F CB -0.835 38.118 39.000 -0.079 0.000 1.008 105 F HN 0.130 nan 8.300 nan 0.000 0.480 106 A N 0.048 122.761 122.820 -0.179 0.000 1.940 106 A HA -0.140 4.180 4.320 0.000 0.000 0.219 106 A C 2.323 179.817 177.584 -0.150 0.000 1.176 106 A CA 2.119 54.051 52.037 -0.175 0.000 0.631 106 A CB -1.410 17.592 19.000 0.003 0.000 0.814 106 A HN 0.293 nan 8.150 nan 0.000 0.446 107 V N -0.381 119.476 119.914 -0.095 0.000 2.358 107 V HA -0.188 3.932 4.120 0.000 0.000 0.246 107 V C 3.032 179.084 176.094 -0.070 0.000 1.047 107 V CA 1.771 64.032 62.300 -0.066 0.000 1.035 107 V CB -1.139 30.669 31.823 -0.026 0.000 0.658 107 V HN 0.614 nan 8.190 nan 0.000 0.452 108 A N -0.938 121.828 122.820 -0.091 0.000 1.933 108 A HA -0.266 4.054 4.320 0.000 0.000 0.218 108 A C 1.982 179.565 177.584 -0.001 0.000 1.175 108 A CA 1.894 53.900 52.037 -0.053 0.000 0.628 108 A CB -0.793 18.171 19.000 -0.061 0.000 0.814 108 A HN 0.697 nan 8.150 nan 0.000 0.444 109 W N 0.673 121.713 121.300 -0.434 0.000 2.388 109 W HA 0.000 4.660 4.660 0.000 0.000 0.294 109 W C 2.482 178.923 176.519 -0.131 0.000 1.212 109 W CA 1.087 58.217 57.345 -0.359 0.000 1.271 109 W CB -0.581 28.433 29.460 -0.744 0.000 1.126 109 W HN 0.373 nan 8.180 nan 0.000 0.535 110 A N 0.632 123.391 122.820 -0.102 0.000 1.883 110 A HA -0.059 4.261 4.320 0.000 0.000 0.217 110 A C 2.193 179.715 177.584 -0.103 0.000 1.186 110 A CA 2.924 54.855 52.037 -0.176 0.000 0.624 110 A CB -1.447 17.470 19.000 -0.139 0.000 0.822 110 A HN 0.286 nan 8.150 nan 0.000 0.444 111 A N -1.133 121.662 122.820 -0.041 0.000 1.883 111 A HA -0.099 4.222 4.320 0.000 0.000 0.217 111 A C 2.096 179.674 177.584 -0.010 0.000 1.186 111 A CA 1.732 53.749 52.037 -0.034 0.000 0.624 111 A CB -0.832 18.155 19.000 -0.023 0.000 0.822 111 A HN 0.734 nan 8.150 nan 0.000 0.444 112 F N 0.590 120.506 119.950 -0.058 0.000 2.126 112 F HA -0.154 4.373 4.527 0.000 0.000 0.299 112 F C 1.871 177.644 175.800 -0.045 0.000 1.096 112 F CA 1.797 59.787 58.000 -0.017 0.000 1.255 112 F CB -0.225 38.832 39.000 0.094 0.000 0.997 112 F HN 0.137 nan 8.300 nan 0.000 0.479 113 L N -0.108 121.102 121.223 -0.022 0.000 2.275 113 L HA -0.142 4.198 4.340 0.000 0.000 0.215 113 L C 1.748 178.486 176.870 -0.220 0.000 1.119 113 L CA 0.945 55.682 54.840 -0.172 0.000 0.790 113 L CB -0.545 41.345 42.059 -0.282 0.000 0.919 113 L HN 0.119 nan 8.230 nan 0.000 0.443 114 E N -0.062 120.024 120.200 -0.191 0.000 2.479 114 E HA 0.091 4.442 4.350 0.000 0.000 0.193 114 E C 1.371 177.865 176.600 -0.178 0.000 1.049 114 E CA 0.664 56.966 56.400 -0.164 0.000 0.870 114 E CB 0.514 30.139 29.700 -0.126 0.000 0.944 114 E HN 0.417 nan 8.360 nan 0.000 0.492 115 G N 1.964 110.612 108.800 -0.254 0.000 2.147 115 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 115 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 115 G C 0.240 175.031 174.900 -0.182 0.000 1.005 115 G CA 0.168 45.114 45.100 -0.255 0.000 0.713 115 G HN 0.268 nan 8.290 nan 0.000 0.515 116 I N 2.334 122.809 120.570 -0.158 0.000 2.321 116 I HA 0.297 4.467 4.170 0.000 0.000 0.291 116 I C -1.532 174.478 176.117 -0.179 0.000 0.998 116 I CA -2.470 58.748 61.300 -0.137 0.000 1.227 116 I CB 1.514 39.451 38.000 -0.105 0.000 1.368 116 I HN -0.082 nan 8.210 nan 0.000 0.466 117 P HA 0.068 nan 4.420 nan 0.000 0.268 117 P C -0.702 176.205 177.300 -0.655 0.000 1.205 117 P CA 0.002 62.863 63.100 -0.398 0.000 0.771 117 P CB 1.217 32.669 31.700 -0.415 0.000 0.858 118 V N 2.413 122.091 119.914 -0.393 0.000 2.555 118 V HA 0.664 4.785 4.120 0.000 0.000 0.302 118 V C 0.754 176.835 176.094 -0.022 0.000 1.038 118 V CA -0.448 61.718 62.300 -0.223 0.000 0.887 118 V CB 1.952 33.758 31.823 -0.028 0.000 0.991 118 V HN 0.801 nan 8.190 nan 0.000 0.434 119 G N 1.179 110.134 108.800 0.259 0.000 2.416 119 G HA2 0.572 4.532 3.960 0.000 0.000 0.329 119 G HA3 0.572 4.532 3.960 0.000 0.000 0.329 119 G C -1.233 173.964 174.900 0.495 0.000 1.173 119 G CA -0.405 45.011 45.100 0.526 0.000 0.929 119 G HN 0.835 nan 8.290 nan 0.000 0.475 120 H N 1.935 121.195 119.070 0.316 0.000 2.638 120 H HA 0.441 4.997 4.556 0.000 0.000 0.317 120 H C -0.632 174.909 175.328 0.354 0.000 1.006 120 H CA -0.709 55.492 56.048 0.254 0.000 1.222 120 H CB 1.471 31.307 29.762 0.123 0.000 1.419 120 H HN 0.262 nan 8.280 nan 0.000 0.489 121 V N 5.259 125.407 119.914 0.390 0.000 2.583 121 V HA -0.022 4.098 4.120 0.000 0.000 0.287 121 V C 0.813 176.795 176.094 -0.187 0.000 1.051 121 V CA 0.005 62.416 62.300 0.185 0.000 1.010 121 V CB 1.119 33.056 31.823 0.191 0.000 0.988 121 V HN 1.050 nan 8.190 nan 0.000 0.478 122 E N 1.644 121.768 120.200 -0.127 0.000 2.287 122 E HA -0.203 4.147 4.350 0.000 0.000 0.229 122 E C -0.060 176.320 176.600 -0.366 0.000 1.194 122 E CA 0.375 56.640 56.400 -0.226 0.000 0.704 122 E CB -0.758 28.741 29.700 -0.335 0.000 1.216 122 E HN 0.971 nan 8.360 nan 0.000 0.381 123 A N -0.302 122.317 122.820 -0.335 0.000 2.281 123 A HA 0.792 5.112 4.320 0.000 0.000 0.329 123 A C 1.404 178.900 177.584 -0.146 0.000 1.122 123 A CA 0.529 52.325 52.037 -0.402 0.000 0.850 123 A CB 1.390 20.154 19.000 -0.394 0.000 1.207 123 A HN 1.044 nan 8.150 nan 0.000 0.495 124 G N -0.867 107.879 108.800 -0.091 0.000 2.238 124 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 124 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 124 G C 0.140 175.029 174.900 -0.019 0.000 0.996 124 G CA 0.038 45.119 45.100 -0.030 0.000 0.632 124 G HN 0.798 nan 8.290 nan 0.000 0.503 125 L N 1.719 122.922 121.223 -0.033 0.000 2.455 125 L HA 0.549 4.889 4.340 0.000 0.000 0.272 125 L C 0.691 177.557 176.870 -0.007 0.000 1.174 125 L CA -0.106 54.726 54.840 -0.014 0.000 0.869 125 L CB 0.424 42.470 42.059 -0.022 0.000 1.130 125 L HN 0.122 nan 8.230 nan 0.000 0.474 126 R N 1.122 121.623 120.500 0.001 0.000 2.771 126 R HA 0.296 4.637 4.340 0.000 0.000 0.274 126 R C 0.370 176.673 176.300 0.005 0.000 0.987 126 R CA -0.390 55.711 56.100 0.001 0.000 0.908 126 R CB 1.944 32.244 30.300 -0.000 0.000 1.213 126 R HN 0.688 nan 8.270 nan 0.000 0.468 127 S N -0.864 114.839 115.700 0.005 0.000 2.506 127 S HA 0.137 4.607 4.470 0.000 0.000 0.219 127 S C 1.162 175.766 174.600 0.007 0.000 1.031 127 S CA 0.624 58.830 58.200 0.009 0.000 0.911 127 S CB 0.486 63.693 63.200 0.012 0.000 0.812 127 S HN 0.995 nan 8.310 nan 0.000 0.497 128 G N 1.596 110.398 108.800 0.003 0.000 2.159 128 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 128 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 128 G C -0.177 174.723 174.900 0.001 0.000 0.977 128 G CA 0.197 45.297 45.100 0.000 0.000 0.652 128 G HN 0.718 nan 8.290 nan 0.000 0.531 129 N N -0.166 118.538 118.700 0.005 0.000 2.519 129 N HA 0.411 5.151 4.740 0.000 0.000 0.286 129 N C 1.221 176.744 175.510 0.021 0.000 1.079 129 N CA -0.677 52.379 53.050 0.010 0.000 0.878 129 N CB 1.286 39.780 38.487 0.012 0.000 1.375 129 N HN 0.003 nan 8.380 nan 0.000 0.514 130 L N 2.479 123.714 121.223 0.020 0.000 2.362 130 L HA -0.007 4.333 4.340 0.000 0.000 0.219 130 L C 1.618 178.550 176.870 0.103 0.000 1.134 130 L CA 0.976 55.842 54.840 0.043 0.000 0.807 130 L CB 0.075 42.150 42.059 0.027 0.000 0.927 130 L HN 0.412 nan 8.230 nan 0.000 0.447 131 K N -0.676 119.764 120.400 0.066 0.000 2.393 131 K HA 0.107 4.427 4.320 0.000 0.000 0.193 131 K C -0.028 176.628 176.600 0.092 0.000 1.026 131 K CA 0.278 56.601 56.287 0.061 0.000 1.064 131 K CB 0.538 33.028 32.500 -0.017 0.000 0.833 131 K HN 0.014 nan 8.250 nan 0.000 0.521 132 E N 0.804 121.054 120.200 0.084 0.000 2.415 132 E HA 0.155 4.505 4.350 0.000 0.000 0.302 132 E C -2.922 173.709 176.600 0.051 0.000 0.907 132 E CA -1.737 54.707 56.400 0.073 0.000 0.798 132 E CB 2.330 32.055 29.700 0.041 0.000 1.315 132 E HN -0.088 nan 8.360 nan 0.000 0.396 133 P HA 0.281 nan 4.420 nan 0.000 0.279 133 P C -0.544 176.818 177.300 0.104 0.000 1.239 133 P CA -0.446 62.696 63.100 0.070 0.000 0.789 133 P CB 0.552 32.274 31.700 0.037 0.000 0.933 134 F N 6.130 126.074 119.950 -0.010 0.000 2.427 134 F HA 0.460 4.987 4.527 0.001 0.000 0.346 134 F C -1.752 174.045 175.800 -0.005 0.000 1.120 134 F CA -2.633 55.359 58.000 -0.013 0.000 1.033 134 F CB 1.855 40.846 39.000 -0.014 0.000 1.126 134 F HN 0.187 nan 8.300 nan 0.000 0.462 135 P HA 0.162 nan 4.420 nan 0.000 0.263 135 P C 0.167 177.269 177.300 -0.331 0.000 1.448 135 P CA 0.243 62.822 63.100 -0.869 0.000 0.983 135 P CB 0.479 31.527 31.700 -1.086 0.000 1.481 136 E N 1.058 121.147 120.200 -0.184 0.000 2.085 136 E HA -0.228 4.123 4.350 0.000 0.000 0.194 136 E C 1.948 178.509 176.600 -0.065 0.000 0.994 136 E CA 1.471 57.817 56.400 -0.089 0.000 0.801 136 E CB -0.407 29.272 29.700 -0.036 0.000 0.743 136 E HN 0.287 nan 8.360 nan 0.000 0.453 137 E N 0.503 120.676 120.200 -0.045 0.000 2.085 137 E HA -0.177 4.174 4.350 0.000 0.000 0.194 137 E C 1.853 178.413 176.600 -0.066 0.000 0.994 137 E CA 1.534 57.915 56.400 -0.031 0.000 0.801 137 E CB -0.352 29.346 29.700 -0.004 0.000 0.743 137 E HN 0.237 nan 8.360 nan 0.000 0.453 138 A N 0.663 123.425 122.820 -0.097 0.000 1.898 138 A HA -0.199 4.122 4.320 0.000 0.000 0.216 138 A C 2.017 179.458 177.584 -0.238 0.000 1.181 138 A CA 1.646 53.588 52.037 -0.158 0.000 0.620 138 A CB -0.761 18.142 19.000 -0.161 0.000 0.819 138 A HN 0.297 nan 8.150 nan 0.000 0.442 139 N N 0.414 118.986 118.700 -0.212 0.000 2.061 139 N HA -0.216 4.524 4.740 0.000 0.000 0.193 139 N C 1.874 177.309 175.510 -0.125 0.000 1.030 139 N CA 1.946 54.877 53.050 -0.197 0.000 0.856 139 N CB -0.570 37.868 38.487 -0.081 0.000 1.023 139 N HN 0.778 nan 8.380 nan 0.000 0.424 140 R N 0.859 121.334 120.500 -0.043 0.000 2.115 140 R HA 0.090 4.431 4.340 0.000 0.000 0.226 140 R C 2.002 178.311 176.300 0.014 0.000 1.100 140 R CA 0.785 56.922 56.100 0.060 0.000 0.980 140 R CB -0.332 30.027 30.300 0.099 0.000 0.875 140 R HN 0.164 nan 8.270 nan 0.000 0.445 141 R N 0.943 121.402 120.500 -0.067 0.000 2.075 141 R HA 0.031 4.371 4.340 0.000 0.000 0.232 141 R C 2.464 178.674 176.300 -0.150 0.000 1.126 141 R CA 1.340 57.388 56.100 -0.086 0.000 0.963 141 R CB -0.409 29.831 30.300 -0.101 0.000 0.858 141 R HN 0.215 nan 8.270 nan 0.000 0.435 142 L N -0.085 120.961 121.223 -0.296 0.000 2.017 142 L HA -0.180 4.161 4.340 0.000 0.000 0.208 142 L C 2.376 179.131 176.870 -0.192 0.000 1.073 142 L CA 1.448 56.005 54.840 -0.472 0.000 0.745 142 L CB -0.694 40.641 42.059 -1.208 0.000 0.894 142 L HN 0.225 nan 8.230 nan 0.000 0.432 143 T N -0.932 113.592 114.554 -0.051 0.000 2.720 143 T HA -0.192 4.159 4.350 0.000 0.000 0.268 143 T C 1.405 176.104 174.700 -0.003 0.000 1.037 143 T CA 1.560 63.702 62.100 0.069 0.000 1.144 143 T CB -0.266 68.514 68.868 -0.146 0.000 0.864 143 T HN 0.313 nan 8.240 nan 0.000 0.444 144 D N 0.675 121.091 120.400 0.026 0.000 2.310 144 D HA -0.010 4.630 4.640 0.000 0.000 0.212 144 D C 2.109 178.407 176.300 -0.004 0.000 0.965 144 D CA 0.308 54.345 54.000 0.062 0.000 0.879 144 D CB -0.296 40.559 40.800 0.091 0.000 0.921 144 D HN 0.218 nan 8.370 nan 0.000 0.510 145 V N 0.852 120.733 119.914 -0.056 0.000 2.407 145 V HA -0.187 3.933 4.120 0.000 0.000 0.248 145 V C 2.283 178.304 176.094 -0.122 0.000 1.055 145 V CA 1.184 63.427 62.300 -0.095 0.000 1.049 145 V CB -0.266 31.467 31.823 -0.150 0.000 0.662 145 V HN 0.241 nan 8.190 nan 0.000 0.455 146 L N 0.102 121.243 121.223 -0.137 0.000 2.567 146 L HA 0.107 4.447 4.340 0.000 0.000 0.225 146 L C 1.153 178.022 176.870 -0.000 0.000 1.119 146 L CA 0.132 54.861 54.840 -0.185 0.000 0.871 146 L CB -0.730 41.190 42.059 -0.232 0.000 1.036 146 L HN 0.422 nan 8.230 nan 0.000 0.459 147 T N -3.969 110.597 114.554 0.019 0.000 2.884 147 T HA 0.036 4.386 4.350 0.000 0.000 0.298 147 T C 0.631 175.363 174.700 0.054 0.000 0.998 147 T CA -0.433 61.699 62.100 0.054 0.000 1.124 147 T CB 1.892 70.812 68.868 0.087 0.000 0.931 147 T HN 0.092 nan 8.240 nan 0.000 0.531 148 D N 1.510 121.942 120.400 0.052 0.000 2.137 148 D HA 0.023 4.663 4.640 0.000 0.000 0.202 148 D C 0.212 176.549 176.300 0.062 0.000 0.970 148 D CA 0.393 54.427 54.000 0.057 0.000 0.837 148 D CB 0.105 40.929 40.800 0.040 0.000 0.981 148 D HN 0.409 nan 8.370 nan 0.000 0.475 149 L N 0.976 122.232 121.223 0.055 0.000 2.439 149 L HA 0.383 4.723 4.340 0.000 0.000 0.270 149 L C -1.850 174.835 176.870 -0.309 0.000 0.972 149 L CA -0.672 54.097 54.840 -0.119 0.000 0.836 149 L CB 2.097 44.069 42.059 -0.145 0.000 1.255 149 L HN -0.177 nan 8.230 nan 0.000 0.404 150 D N 4.664 124.896 120.400 -0.280 0.000 2.232 150 D HA 0.313 4.954 4.640 0.000 0.000 0.242 150 D C -0.974 175.129 176.300 -0.330 0.000 1.093 150 D CA 0.259 54.139 54.000 -0.199 0.000 0.845 150 D CB 1.075 41.844 40.800 -0.051 0.000 1.124 150 D HN 0.244 nan 8.370 nan 0.000 0.467 151 F N 1.526 121.514 119.950 0.062 0.000 2.303 151 F HA 0.381 4.908 4.527 0.001 0.000 0.368 151 F C 0.853 176.646 175.800 -0.011 0.000 1.105 151 F CA -0.886 57.138 58.000 0.041 0.000 1.153 151 F CB 0.805 39.832 39.000 0.046 0.000 1.362 151 F HN 0.200 nan 8.300 nan 0.000 0.511 152 A N 5.625 128.523 122.820 0.130 0.000 2.366 152 A HA 0.438 4.758 4.320 0.000 0.000 0.272 152 A C -1.494 176.157 177.584 0.112 0.000 1.135 152 A CA -1.263 50.822 52.037 0.080 0.000 0.804 152 A CB 0.343 19.382 19.000 0.066 0.000 1.064 152 A HN 0.480 nan 8.150 nan 0.000 0.499 153 P HA 0.002 nan 4.420 nan 0.000 0.231 153 P C 0.444 177.851 177.300 0.179 0.000 1.168 153 P CA 1.342 64.488 63.100 0.076 0.000 0.779 153 P CB 0.098 31.816 31.700 0.030 0.000 0.844 154 T N -6.207 108.456 114.554 0.182 0.000 2.841 154 T HA 0.448 4.798 4.350 0.000 0.000 0.296 154 T C -2.646 172.145 174.700 0.151 0.000 1.166 154 T CA -1.932 60.304 62.100 0.228 0.000 1.007 154 T CB 1.739 70.718 68.868 0.186 0.000 1.253 154 T HN -0.386 nan 8.240 nan 0.000 0.511 155 P HA 0.007 nan 4.420 nan 0.000 0.217 155 P C 1.712 179.041 177.300 0.049 0.000 1.150 155 P CA 0.235 63.372 63.100 0.061 0.000 0.832 155 P CB 0.011 31.724 31.700 0.022 0.000 0.787 156 L N -0.116 121.140 121.223 0.055 0.000 2.046 156 L HA -0.097 4.243 4.340 0.000 0.000 0.208 156 L C 2.162 179.054 176.870 0.038 0.000 1.077 156 L CA 2.075 56.940 54.840 0.041 0.000 0.747 156 L CB -1.557 40.530 42.059 0.046 0.000 0.896 156 L HN -0.120 nan 8.230 nan 0.000 0.432 157 A N -0.377 122.472 122.820 0.048 0.000 1.908 157 A HA -0.282 4.038 4.320 0.000 0.000 0.218 157 A C 2.472 180.072 177.584 0.027 0.000 1.181 157 A CA 2.049 54.105 52.037 0.033 0.000 0.627 157 A CB -0.678 18.343 19.000 0.035 0.000 0.818 157 A HN 0.560 nan 8.150 nan 0.000 0.445 158 K N -0.292 120.130 120.400 0.038 0.000 2.057 158 K HA -0.076 4.244 4.320 0.000 0.000 0.207 158 K C 2.141 178.754 176.600 0.020 0.000 1.049 158 K CA 1.254 57.559 56.287 0.030 0.000 0.931 158 K CB -0.363 32.159 32.500 0.037 0.000 0.714 158 K HN 0.344 nan 8.250 nan 0.000 0.440 159 A N 1.440 124.272 122.820 0.020 0.000 1.908 159 A HA -0.227 4.094 4.320 0.000 0.000 0.218 159 A C 1.757 179.348 177.584 0.011 0.000 1.181 159 A CA 1.980 54.026 52.037 0.013 0.000 0.627 159 A CB -0.903 18.105 19.000 0.013 0.000 0.818 159 A HN 0.557 nan 8.150 nan 0.000 0.445 160 N N -0.173 118.534 118.700 0.011 0.000 2.069 160 N HA -0.140 4.600 4.740 0.000 0.000 0.191 160 N C 1.668 177.181 175.510 0.005 0.000 1.031 160 N CA 1.489 54.543 53.050 0.007 0.000 0.852 160 N CB -0.338 38.153 38.487 0.007 0.000 1.018 160 N HN 0.444 nan 8.380 nan 0.000 0.423 161 L N 0.979 122.207 121.223 0.007 0.000 2.083 161 L HA -0.161 4.179 4.340 0.000 0.000 0.209 161 L C 2.152 179.026 176.870 0.007 0.000 1.083 161 L CA 0.883 55.727 54.840 0.007 0.000 0.752 161 L CB -0.429 41.636 42.059 0.009 0.000 0.899 161 L HN 0.235 nan 8.230 nan 0.000 0.433 162 L N -0.384 120.844 121.223 0.008 0.000 2.191 162 L HA -0.189 4.151 4.340 0.000 0.000 0.212 162 L C 2.332 179.205 176.870 0.005 0.000 1.103 162 L CA 1.184 56.029 54.840 0.008 0.000 0.769 162 L CB -0.358 41.706 42.059 0.009 0.000 0.908 162 L HN 0.238 nan 8.230 nan 0.000 0.438 163 K N -0.142 120.260 120.400 0.003 0.000 2.418 163 K HA -0.025 4.295 4.320 0.000 0.000 0.195 163 K C 1.022 177.620 176.600 -0.004 0.000 1.035 163 K CA 0.495 56.782 56.287 -0.000 0.000 1.003 163 K CB 0.200 32.700 32.500 -0.000 0.000 0.793 163 K HN 0.367 nan 8.250 nan 0.000 0.494 164 E N -0.146 120.052 120.200 -0.004 0.000 2.465 164 E HA 0.073 4.424 4.350 0.000 0.000 0.195 164 E C 0.553 177.147 176.600 -0.009 0.000 1.028 164 E CA 0.063 56.456 56.400 -0.010 0.000 0.899 164 E CB 0.785 30.477 29.700 -0.013 0.000 1.032 164 E HN 0.417 nan 8.360 nan 0.000 0.468 165 G N 1.868 110.666 108.800 -0.003 0.000 2.176 165 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 165 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 165 G C 0.175 175.079 174.900 0.006 0.000 0.986 165 G CA -0.335 44.765 45.100 0.000 0.000 0.643 165 G HN -0.002 nan 8.290 nan 0.000 0.522 166 K N 0.985 121.389 120.400 0.007 0.000 2.350 166 K HA 0.360 4.680 4.320 0.000 0.000 0.279 166 K C 0.763 177.374 176.600 0.019 0.000 1.027 166 K CA -0.357 55.938 56.287 0.014 0.000 0.969 166 K CB 0.624 33.132 32.500 0.013 0.000 0.954 166 K HN 0.178 nan 8.250 nan 0.000 0.474 167 R N 1.954 122.470 120.500 0.027 0.000 2.490 167 R HA 0.000 4.340 4.340 0.000 0.000 0.280 167 R C 1.347 177.670 176.300 0.039 0.000 1.077 167 R CA 0.010 56.130 56.100 0.034 0.000 1.065 167 R CB 0.523 30.849 30.300 0.044 0.000 1.003 167 R HN 0.771 nan 8.270 nan 0.000 0.470 168 E N 2.040 122.261 120.200 0.036 0.000 2.118 168 E HA -0.271 4.080 4.350 0.000 0.000 0.195 168 E C 1.065 177.697 176.600 0.052 0.000 0.992 168 E CA 1.988 58.409 56.400 0.034 0.000 0.804 168 E CB 0.252 29.966 29.700 0.024 0.000 0.741 168 E HN 0.643 nan 8.360 nan 0.000 0.458 169 E N -0.572 119.676 120.200 0.080 0.000 2.265 169 E HA -0.091 4.259 4.350 0.000 0.000 0.196 169 E C 1.563 178.288 176.600 0.208 0.000 0.996 169 E CA 1.387 57.875 56.400 0.146 0.000 0.832 169 E CB -0.356 29.450 29.700 0.178 0.000 0.756 169 E HN 0.227 nan 8.360 nan 0.000 0.491 170 G N 0.469 109.345 108.800 0.126 0.000 3.434 170 G HA2 0.345 4.305 3.960 0.000 0.000 0.258 170 G HA3 0.345 4.305 3.960 0.000 0.000 0.258 170 G C -0.019 174.900 174.900 0.033 0.000 1.128 170 G CA -0.386 44.775 45.100 0.102 0.000 0.792 170 G HN 0.181 nan 8.290 nan 0.000 0.539 171 I N 0.540 121.128 120.570 0.031 0.000 2.498 171 I HA 0.439 4.609 4.170 0.000 0.000 0.290 171 I C -1.387 174.730 176.117 0.000 0.000 1.032 171 I CA -1.002 60.292 61.300 -0.011 0.000 1.073 171 I CB 2.551 40.556 38.000 0.008 0.000 1.251 171 I HN -0.134 nan 8.210 nan 0.000 0.426 172 L N 7.489 128.707 121.223 -0.009 0.000 2.376 172 L HA 0.543 4.883 4.340 0.000 0.000 0.275 172 L C -0.897 176.055 176.870 0.137 0.000 0.987 172 L CA -0.487 54.394 54.840 0.068 0.000 0.828 172 L CB 1.914 44.049 42.059 0.127 0.000 1.249 172 L HN 0.287 nan 8.230 nan 0.000 0.409 173 V N 4.281 124.281 119.914 0.143 0.000 2.408 173 V HA 0.298 4.418 4.120 0.000 0.000 0.267 173 V C 1.122 177.376 176.094 0.268 0.000 1.047 173 V CA 0.524 62.945 62.300 0.201 0.000 0.937 173 V CB 0.796 32.737 31.823 0.196 0.000 0.999 173 V HN 0.970 nan 8.190 nan 0.000 0.472 174 T N 0.746 115.441 114.554 0.234 0.000 2.971 174 T HA 0.494 4.844 4.350 0.000 0.000 0.252 174 T C 0.888 175.518 174.700 -0.117 0.000 1.022 174 T CA 0.484 62.666 62.100 0.136 0.000 0.980 174 T CB 0.479 69.401 68.868 0.091 0.000 1.044 174 T HN 1.584 nan 8.240 nan 0.000 0.501 175 G N 1.106 109.807 108.800 -0.164 0.000 2.757 175 G HA2 -0.053 3.907 3.960 0.000 0.000 0.638 175 G HA3 -0.053 3.907 3.960 0.000 0.000 0.638 175 G C -1.202 173.487 174.900 -0.352 0.000 1.344 175 G CA -0.857 43.804 45.100 -0.731 0.000 0.855 175 G HN 0.475 nan 8.290 nan 0.000 0.537 176 Q N 0.285 119.897 119.800 -0.314 0.000 2.279 176 Q HA 0.408 4.749 4.340 0.000 0.000 0.256 176 Q C 1.958 177.868 176.000 -0.150 0.000 0.937 176 Q CA 0.560 56.271 55.803 -0.153 0.000 0.933 176 Q CB 1.133 29.817 28.738 -0.091 0.000 1.189 176 Q HN 1.017 nan 8.270 nan 0.000 0.417 177 T N -1.081 113.406 114.554 -0.111 0.000 3.007 177 T HA -0.075 4.275 4.350 0.000 0.000 0.270 177 T C 1.563 176.202 174.700 -0.100 0.000 1.107 177 T CA 1.002 63.031 62.100 -0.119 0.000 1.118 177 T CB 0.028 68.822 68.868 -0.125 0.000 0.889 177 T HN 0.641 nan 8.240 nan 0.000 0.506 178 G N 1.031 109.785 108.800 -0.076 0.000 2.448 178 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 178 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 178 G C 1.524 176.421 174.900 -0.006 0.000 1.127 178 G CA 0.814 45.888 45.100 -0.044 0.000 0.766 178 G HN 0.502 nan 8.290 nan 0.000 0.552 179 V N 1.471 121.365 119.914 -0.034 0.000 2.270 179 V HA -0.145 3.975 4.120 0.000 0.000 0.245 179 V C 2.593 178.687 176.094 0.001 0.000 1.043 179 V CA 2.224 64.517 62.300 -0.011 0.000 1.014 179 V CB -0.539 31.261 31.823 -0.038 0.000 0.645 179 V HN 0.277 nan 8.190 nan 0.000 0.447 180 D N 0.919 121.301 120.400 -0.031 0.000 2.116 180 D HA -0.180 4.460 4.640 0.000 0.000 0.193 180 D C 2.192 178.518 176.300 0.045 0.000 0.998 180 D CA 1.789 55.781 54.000 -0.013 0.000 0.836 180 D CB -0.562 40.206 40.800 -0.052 0.000 0.951 180 D HN 0.432 nan 8.370 nan 0.000 0.449 181 A N 0.414 123.259 122.820 0.042 0.000 1.883 181 A HA -0.163 4.158 4.320 0.000 0.000 0.217 181 A C 2.392 180.174 177.584 0.329 0.000 1.186 181 A CA 1.689 53.819 52.037 0.156 0.000 0.624 181 A CB -0.993 18.034 19.000 0.045 0.000 0.822 181 A HN 0.214 nan 8.150 nan 0.000 0.444 182 V N -0.263 119.789 119.914 0.230 0.000 2.548 182 V HA -0.131 3.989 4.120 0.000 0.000 0.249 182 V C 2.362 178.486 176.094 0.049 0.000 1.055 182 V CA 1.771 64.146 62.300 0.124 0.000 1.065 182 V CB -0.382 31.470 31.823 0.048 0.000 0.681 182 V HN 0.570 nan 8.190 nan 0.000 0.462 183 L N -0.798 120.462 121.223 0.062 0.000 2.046 183 L HA -0.148 4.193 4.340 0.000 0.000 0.208 183 L C 2.397 179.297 176.870 0.049 0.000 1.077 183 L CA 1.634 56.496 54.840 0.038 0.000 0.747 183 L CB -0.535 41.545 42.059 0.035 0.000 0.896 183 L HN 0.401 nan 8.230 nan 0.000 0.432 184 L N -0.120 121.167 121.223 0.107 0.000 2.072 184 L HA -0.035 4.305 4.340 0.000 0.000 0.205 184 L C 2.582 179.494 176.870 0.071 0.000 1.079 184 L CA 1.893 56.809 54.840 0.126 0.000 0.752 184 L CB -0.730 41.475 42.059 0.243 0.000 0.906 184 L HN 0.113 nan 8.230 nan 0.000 0.436 185 A N -0.346 122.537 122.820 0.104 0.000 1.972 185 A HA -0.097 4.223 4.320 0.000 0.000 0.219 185 A C 2.432 179.943 177.584 -0.122 0.000 1.169 185 A CA 1.638 53.639 52.037 -0.061 0.000 0.635 185 A CB -1.083 17.939 19.000 0.035 0.000 0.810 185 A HN 0.568 nan 8.150 nan 0.000 0.446 186 A N -0.142 122.624 122.820 -0.090 0.000 1.972 186 A HA -0.150 4.170 4.320 0.000 0.000 0.219 186 A C 2.096 179.635 177.584 -0.074 0.000 1.169 186 A CA 1.749 53.729 52.037 -0.096 0.000 0.635 186 A CB -0.327 18.631 19.000 -0.070 0.000 0.810 186 A HN 0.579 nan 8.150 nan 0.000 0.446 187 K N -0.560 119.808 120.400 -0.052 0.000 2.137 187 K HA 0.148 4.468 4.320 0.000 0.000 0.202 187 K C 1.744 178.308 176.600 -0.061 0.000 1.052 187 K CA 0.948 57.210 56.287 -0.042 0.000 0.961 187 K CB -0.225 32.264 32.500 -0.018 0.000 0.741 187 K HN 0.437 nan 8.250 nan 0.000 0.452 188 L N 0.883 122.052 121.223 -0.091 0.000 2.095 188 L HA 0.022 4.362 4.340 0.000 0.000 0.204 188 L C 1.544 178.338 176.870 -0.128 0.000 1.080 188 L CA 0.225 54.992 54.840 -0.122 0.000 0.759 188 L CB -0.740 41.194 42.059 -0.209 0.000 0.914 188 L HN 0.137 nan 8.230 nan 0.000 0.439 189 G N 0.623 109.339 108.800 -0.141 0.000 2.664 189 G HA2 0.221 4.181 3.960 0.000 0.000 0.242 189 G HA3 0.221 4.181 3.960 0.000 0.000 0.242 189 G C -0.269 174.572 174.900 -0.098 0.000 1.225 189 G CA -0.340 44.683 45.100 -0.129 0.000 0.849 189 G HN 0.175 nan 8.290 nan 0.000 0.581 190 R N 0.313 120.759 120.500 -0.089 0.000 2.562 190 R HA 0.329 4.669 4.340 0.000 0.000 0.298 190 R C -0.119 176.131 176.300 -0.083 0.000 0.961 190 R CA -0.814 55.242 56.100 -0.074 0.000 0.881 190 R CB 1.918 32.182 30.300 -0.060 0.000 1.159 190 R HN 0.364 nan 8.270 nan 0.000 0.450 191 L N 3.106 124.279 121.223 -0.083 0.000 2.482 191 L HA 0.137 4.477 4.340 0.000 0.000 0.273 191 L C -1.811 174.999 176.870 -0.100 0.000 1.228 191 L CA -1.499 53.275 54.840 -0.110 0.000 0.827 191 L CB -0.053 41.936 42.059 -0.117 0.000 1.099 191 L HN 0.229 nan 8.230 nan 0.000 0.494 192 P HA 0.047 nan 4.420 nan 0.000 0.268 192 P C -1.201 176.053 177.300 -0.077 0.000 1.205 192 P CA -0.358 62.686 63.100 -0.093 0.000 0.771 192 P CB 0.468 32.104 31.700 -0.107 0.000 0.858 193 E N 1.220 121.390 120.200 -0.050 0.000 2.343 193 E HA 0.473 4.823 4.350 0.000 0.000 0.269 193 E C 1.200 177.785 176.600 -0.024 0.000 1.047 193 E CA -0.460 55.920 56.400 -0.033 0.000 0.874 193 E CB -0.211 29.475 29.700 -0.023 0.000 1.033 193 E HN 0.670 nan 8.360 nan 0.000 0.409 194 G N 1.311 110.104 108.800 -0.012 0.000 2.217 194 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 194 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 194 G C 0.060 174.964 174.900 0.007 0.000 0.990 194 G CA -0.006 45.095 45.100 0.000 0.000 0.627 194 G HN 0.457 nan 8.290 nan 0.000 0.522 195 L N 1.799 123.016 121.223 -0.009 0.000 2.483 195 L HA 0.305 4.646 4.340 0.000 0.000 0.276 195 L C -0.767 176.151 176.870 0.079 0.000 1.213 195 L CA -1.325 53.516 54.840 0.001 0.000 0.843 195 L CB 0.148 42.145 42.059 -0.103 0.000 1.107 195 L HN 0.076 nan 8.230 nan 0.000 0.487 196 P HA 0.106 nan 4.420 nan 0.000 0.286 196 P C -1.025 176.396 177.300 0.201 0.000 1.293 196 P CA -0.713 62.468 63.100 0.135 0.000 0.770 196 P CB 0.363 32.135 31.700 0.120 0.000 1.206 197 E N -0.656 119.594 120.200 0.084 0.000 2.392 197 E HA 0.439 4.789 4.350 0.000 0.000 0.259 197 E C 0.478 176.917 176.600 -0.268 0.000 1.108 197 E CA -0.879 55.508 56.400 -0.022 0.000 0.916 197 E CB 0.107 29.782 29.700 -0.043 0.000 0.989 197 E HN 0.443 nan 8.360 nan 0.000 0.432 198 G N 1.271 109.688 108.800 -0.639 0.000 2.510 198 G HA2 0.364 4.324 3.960 0.000 0.000 0.280 198 G HA3 0.364 4.324 3.960 0.000 0.000 0.280 198 G C -2.110 172.498 174.900 -0.486 0.000 1.386 198 G CA -1.219 43.227 45.100 -1.091 0.000 1.047 198 G HN 0.425 nan 8.290 nan 0.000 0.527 199 P HA 0.241 nan 4.420 nan 0.000 0.270 199 P C -1.242 175.712 177.300 -0.576 0.000 1.227 199 P CA 0.255 63.072 63.100 -0.472 0.000 0.788 199 P CB 0.275 31.814 31.700 -0.268 0.000 0.926 200 Y N -1.363 118.817 120.300 -0.200 0.000 2.562 200 Y HA 0.599 5.149 4.550 0.000 0.000 0.343 200 Y C -0.171 175.518 175.900 -0.351 0.000 1.025 200 Y CA -0.963 56.979 58.100 -0.263 0.000 1.082 200 Y CB 1.452 39.802 38.460 -0.183 0.000 1.264 200 Y HN -0.068 nan 8.280 nan 0.000 0.478 201 V N 1.658 121.402 119.914 -0.283 0.000 2.488 201 V HA 0.319 4.439 4.120 0.000 0.000 0.293 201 V C -0.641 175.320 176.094 -0.222 0.000 1.027 201 V CA -0.856 61.217 62.300 -0.378 0.000 0.862 201 V CB 1.725 33.049 31.823 -0.833 0.000 1.008 201 V HN 0.853 nan 8.190 nan 0.000 0.428 202 T N 4.805 119.290 114.554 -0.115 0.000 2.817 202 T HA 0.578 4.928 4.350 0.000 0.000 0.293 202 T C -0.203 174.494 174.700 -0.006 0.000 0.964 202 T CA -0.200 61.866 62.100 -0.057 0.000 1.085 202 T CB 1.358 70.196 68.868 -0.050 0.000 0.921 202 T HN 0.359 nan 8.240 nan 0.000 0.502 203 V N 4.097 124.035 119.914 0.040 0.000 2.588 203 V HA 0.806 4.926 4.120 0.000 0.000 0.304 203 V C 0.274 176.438 176.094 0.116 0.000 1.042 203 V CA -0.748 61.564 62.300 0.020 0.000 0.877 203 V CB 1.916 33.698 31.823 -0.068 0.000 0.996 203 V HN 1.168 nan 8.190 nan 0.000 0.425 207 R N 2.056 122.485 120.500 -0.119 0.000 2.481 207 R HA 0.028 4.368 4.340 0.000 0.000 0.291 207 R C 1.219 177.320 176.300 -0.331 0.000 0.934 207 R CA 0.696 56.642 56.100 -0.258 0.000 1.116 207 R CB -0.182 30.062 30.300 -0.093 0.000 0.895 207 R HN 0.471 nan 8.270 nan 0.000 0.410 208 R N 2.757 122.918 120.500 -0.564 0.000 2.323 208 R HA -0.054 4.286 4.340 0.000 0.000 0.198 208 R C 0.387 176.176 176.300 -0.852 0.000 0.988 208 R CA 0.669 56.138 56.100 -1.051 0.000 1.041 208 R CB 0.196 29.863 30.300 -1.054 0.000 0.926 208 R HN 0.675 nan 8.270 nan 0.000 0.476 209 E N 0.432 120.394 120.200 -0.396 0.000 2.006 209 E HA -0.145 4.205 4.350 0.000 0.000 0.192 209 E C 0.227 176.774 176.600 -0.087 0.000 0.993 209 E CA 1.064 57.330 56.400 -0.223 0.000 0.808 209 E CB -0.143 29.487 29.700 -0.117 0.000 0.764 209 E HN 0.434 nan 8.360 nan 0.000 0.449 210 N N 1.077 119.789 118.700 0.021 0.000 3.167 210 N HA -0.043 4.698 4.740 0.000 0.000 0.318 210 N C 0.169 175.873 175.510 0.323 0.000 1.268 210 N CA -0.352 52.779 53.050 0.136 0.000 1.197 210 N CB -0.051 38.509 38.487 0.121 0.000 1.464 210 N HN 0.305 nan 8.380 nan 0.000 0.555 211 W N 1.023 122.321 121.300 -0.002 0.000 2.354 211 W HA -0.083 4.577 4.660 0.000 0.000 0.315 211 W C -0.709 175.817 176.519 0.012 0.000 1.206 211 W CA 0.682 58.028 57.345 0.000 0.000 1.290 211 W CB -0.510 28.946 29.460 -0.008 0.000 1.152 211 W HN 0.342 nan 8.180 nan 0.000 0.489 212 P HA -0.143 nan 4.420 nan 0.000 0.215 212 P C 1.557 178.912 177.300 0.092 0.000 1.157 212 P CA 1.211 64.383 63.100 0.119 0.000 0.856 212 P CB -0.264 31.497 31.700 0.102 0.000 0.786 213 L N -1.042 120.244 121.223 0.105 0.000 2.353 213 L HA -0.103 4.237 4.340 0.000 0.000 0.220 213 L C 2.200 179.123 176.870 0.089 0.000 1.133 213 L CA 1.145 56.034 54.840 0.083 0.000 0.798 213 L CB -1.934 40.173 42.059 0.080 0.000 0.922 213 L HN 0.058 nan 8.230 nan 0.000 0.445 214 L N -0.018 121.278 121.223 0.122 0.000 2.051 214 L HA -0.250 4.091 4.340 0.000 0.000 0.214 214 L C 2.569 179.488 176.870 0.081 0.000 1.076 214 L CA 1.775 56.691 54.840 0.127 0.000 0.758 214 L CB -0.534 41.612 42.059 0.145 0.000 0.890 214 L HN 0.158 nan 8.230 nan 0.000 0.433 215 S N -0.553 115.177 115.700 0.050 0.000 2.345 215 S HA -0.164 4.307 4.470 0.000 0.000 0.220 215 S C 1.606 176.217 174.600 0.019 0.000 1.031 215 S CA 1.258 59.474 58.200 0.026 0.000 0.996 215 S CB -0.488 62.717 63.200 0.009 0.000 0.882 215 S HN 0.563 nan 8.310 nan 0.000 0.445 216 D N 1.660 122.074 120.400 0.024 0.000 2.123 216 D HA -0.076 4.564 4.640 0.000 0.000 0.196 216 D C 1.973 178.285 176.300 0.021 0.000 0.992 216 D CA 0.891 54.901 54.000 0.017 0.000 0.833 216 D CB -0.365 40.449 40.800 0.023 0.000 0.954 216 D HN 0.308 nan 8.370 nan 0.000 0.455 217 L N 0.928 122.174 121.223 0.037 0.000 2.042 217 L HA -0.180 4.160 4.340 0.000 0.000 0.210 217 L C 2.680 179.557 176.870 0.011 0.000 1.076 217 L CA 1.160 56.023 54.840 0.040 0.000 0.749 217 L CB -0.502 41.591 42.059 0.057 0.000 0.893 217 L HN -0.025 nan 8.230 nan 0.000 0.432 218 A N -0.645 122.176 122.820 0.002 0.000 1.933 218 A HA -0.259 4.061 4.320 0.000 0.000 0.218 218 A C 2.222 179.748 177.584 -0.097 0.000 1.175 218 A CA 1.623 53.629 52.037 -0.052 0.000 0.628 218 A CB -0.433 18.561 19.000 -0.010 0.000 0.814 218 A HN 0.352 nan 8.150 nan 0.000 0.444 219 Q N -0.367 119.401 119.800 -0.053 0.000 2.119 219 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 219 Q C 2.135 178.112 176.000 -0.040 0.000 0.972 219 Q CA 1.851 57.618 55.803 -0.060 0.000 0.847 219 Q CB -0.545 28.168 28.738 -0.040 0.000 0.903 219 Q HN 0.606 nan 8.270 nan 0.000 0.433 220 A N -0.253 122.571 122.820 0.007 0.000 1.898 220 A HA -0.102 4.218 4.320 0.000 0.000 0.216 220 A C 2.015 179.664 177.584 0.108 0.000 1.181 220 A CA 1.104 53.200 52.037 0.099 0.000 0.620 220 A CB -0.679 18.399 19.000 0.130 0.000 0.819 220 A HN 0.413 nan 8.150 nan 0.000 0.442 221 L N -0.523 120.703 121.223 0.006 0.000 2.083 221 L HA -0.210 4.130 4.340 0.000 0.000 0.209 221 L C 2.609 179.389 176.870 -0.150 0.000 1.083 221 L CA 1.913 56.735 54.840 -0.029 0.000 0.752 221 L CB -0.419 41.600 42.059 -0.067 0.000 0.899 221 L HN 0.488 nan 8.230 nan 0.000 0.433 222 K N 0.574 120.835 120.400 -0.231 0.000 2.057 222 K HA -0.169 4.152 4.320 0.000 0.000 0.206 222 K C 2.279 178.826 176.600 -0.088 0.000 1.050 222 K CA 1.253 57.395 56.287 -0.243 0.000 0.935 222 K CB 0.057 32.426 32.500 -0.218 0.000 0.715 222 K HN 0.176 nan 8.250 nan 0.000 0.439 223 R N 0.310 120.815 120.500 0.009 0.000 2.115 223 R HA -0.080 4.260 4.340 0.000 0.000 0.230 223 R C 2.283 178.726 176.300 0.238 0.000 1.111 223 R CA 1.348 57.517 56.100 0.116 0.000 0.976 223 R CB -0.226 30.129 30.300 0.091 0.000 0.870 223 R HN 0.232 nan 8.270 nan 0.000 0.445 224 V N -2.247 117.769 119.914 0.171 0.000 2.548 224 V HA 0.032 4.152 4.120 0.000 0.000 0.249 224 V C 2.218 178.320 176.094 0.014 0.000 1.055 224 V CA 1.499 63.816 62.300 0.028 0.000 1.065 224 V CB -0.740 31.095 31.823 0.021 0.000 0.681 224 V HN 0.209 nan 8.190 nan 0.000 0.462 225 A N 0.629 123.329 122.820 -0.199 0.000 1.972 225 A HA -0.163 4.158 4.320 0.000 0.000 0.219 225 A C 2.151 179.722 177.584 -0.022 0.000 1.169 225 A CA 1.804 53.642 52.037 -0.333 0.000 0.635 225 A CB -0.531 18.322 19.000 -0.246 0.000 0.810 225 A HN 0.691 nan 8.150 nan 0.000 0.446 226 E N -0.314 119.865 120.200 -0.034 0.000 2.216 226 E HA 0.022 4.372 4.350 0.000 0.000 0.192 226 E C 2.038 178.579 176.600 -0.097 0.000 0.988 226 E CA 0.671 57.049 56.400 -0.037 0.000 0.834 226 E CB -0.192 29.490 29.700 -0.031 0.000 0.772 226 E HN 0.606 nan 8.360 nan 0.000 0.479 227 A N 0.546 123.250 122.820 -0.192 0.000 2.167 227 A HA -0.008 4.312 4.320 0.000 0.000 0.214 227 A C 0.347 177.444 177.584 -0.812 0.000 1.151 227 A CA 0.576 52.306 52.037 -0.512 0.000 0.735 227 A CB 0.002 18.578 19.000 -0.706 0.000 0.802 227 A HN 0.128 nan 8.150 nan 0.000 0.467 228 F N -0.636 119.363 119.950 0.082 0.000 2.769 228 F HA 0.306 4.833 4.527 0.000 0.000 0.358 228 F C -1.894 173.980 175.800 0.122 0.000 1.285 228 F CA -2.210 55.870 58.000 0.133 0.000 1.199 228 F CB 1.443 40.596 39.000 0.255 0.000 1.558 228 F HN 0.001 nan 8.300 nan 0.000 0.583 229 P HA -0.151 nan 4.420 nan 0.000 0.223 229 P C 0.821 178.071 177.300 -0.082 0.000 1.151 229 P CA 1.462 64.526 63.100 -0.061 0.000 0.787 229 P CB 0.218 31.772 31.700 -0.245 0.000 0.788 230 H N -0.677 118.486 119.070 0.153 0.000 2.524 230 H HA 0.325 4.881 4.556 0.000 0.000 0.280 230 H C 0.701 176.062 175.328 0.054 0.000 1.018 230 H CA 0.102 56.202 56.048 0.087 0.000 1.165 230 H CB -0.018 29.782 29.762 0.063 0.000 1.411 230 H HN 0.207 nan 8.280 nan 0.000 0.569 231 L N 0.718 122.054 121.223 0.188 0.000 2.365 231 L HA 0.309 4.649 4.340 0.000 0.000 0.273 231 L C -0.007 176.898 176.870 0.057 0.000 1.000 231 L CA -0.600 54.254 54.840 0.024 0.000 0.819 231 L CB 2.377 44.383 42.059 -0.088 0.000 1.284 231 L HN -0.127 nan 8.230 nan 0.000 0.418 232 T N 2.237 116.741 114.554 -0.084 0.000 2.767 232 T HA 0.501 4.851 4.350 0.000 0.000 0.284 232 T C -0.606 174.006 174.700 -0.146 0.000 0.973 232 T CA -0.189 61.939 62.100 0.047 0.000 0.996 232 T CB 0.335 69.300 68.868 0.163 0.000 0.927 232 T HN 0.078 nan 8.240 nan 0.000 0.456 233 F N 2.582 122.382 119.950 -0.251 0.000 2.361 233 F HA 0.433 4.960 4.527 0.000 0.000 0.364 233 F C 0.173 175.662 175.800 -0.519 0.000 1.120 233 F CA -1.142 56.539 58.000 -0.532 0.000 1.102 233 F CB 0.801 39.091 39.000 -1.183 0.000 1.183 233 F HN 0.194 nan 8.300 nan 0.000 0.476 234 V N 4.644 124.460 119.914 -0.163 0.000 2.407 234 V HA 0.220 4.340 4.120 0.000 0.000 0.278 234 V C -1.029 175.102 176.094 0.061 0.000 1.037 234 V CA -0.796 61.456 62.300 -0.080 0.000 0.900 234 V CB 1.101 32.837 31.823 -0.146 0.000 0.983 234 V HN 0.533 nan 8.190 nan 0.000 0.459 235 Y N 7.974 128.264 120.300 -0.016 0.000 2.373 235 Y HA 0.553 5.104 4.550 0.000 0.000 0.327 235 Y C -2.975 172.969 175.900 0.074 0.000 1.036 235 Y CA -3.471 54.678 58.100 0.082 0.000 1.265 235 Y CB 2.443 41.064 38.460 0.267 0.000 1.108 235 Y HN 0.493 nan 8.280 nan 0.000 0.471 236 P HA 0.204 nan 4.420 nan 0.000 0.284 236 P C -0.706 176.378 177.300 -0.360 0.000 1.343 236 P CA 0.123 63.138 63.100 -0.142 0.000 0.826 236 P CB 0.849 32.498 31.700 -0.085 0.000 0.956 237 V N 4.400 124.064 119.914 -0.416 0.000 2.732 237 V HA 0.048 4.168 4.120 0.000 0.000 0.297 237 V C 1.139 177.120 176.094 -0.188 0.000 1.060 237 V CA -0.211 61.877 62.300 -0.354 0.000 1.038 237 V CB 0.349 32.096 31.823 -0.126 0.000 1.003 237 V HN 0.555 nan 8.190 nan 0.000 0.481 238 H N 5.217 124.308 119.070 0.035 0.000 2.689 238 H HA 0.196 4.753 4.556 0.001 0.000 0.290 238 H C 1.371 176.710 175.328 0.018 0.000 1.089 238 H CA 0.234 56.323 56.048 0.069 0.000 1.194 238 H CB -1.178 28.692 29.762 0.179 0.000 1.289 238 H HN 0.632 nan 8.280 nan 0.000 0.616 239 L N -2.418 118.825 121.223 0.034 0.000 4.092 239 L HA -0.338 4.003 4.340 0.000 0.000 0.473 239 L C -0.511 176.343 176.870 -0.026 0.000 1.078 239 L CA 0.539 55.346 54.840 -0.055 0.000 0.910 239 L CB -1.733 40.294 42.059 -0.054 0.000 1.832 239 L HN 0.302 nan 8.230 nan 0.000 0.995 240 N N 0.351 119.065 118.700 0.023 0.000 2.455 240 N HA 0.424 5.164 4.740 0.000 0.000 0.280 240 N C -1.178 174.284 175.510 -0.079 0.000 1.055 240 N CA -1.931 51.125 53.050 0.010 0.000 0.961 240 N CB 1.408 39.941 38.487 0.077 0.000 1.121 240 N HN -0.108 nan 8.380 nan 0.000 0.476 241 P HA -0.221 nan 4.420 nan 0.000 0.215 241 P C 1.048 178.245 177.300 -0.172 0.000 1.163 241 P CA 1.072 64.102 63.100 -0.115 0.000 0.894 241 P CB 0.228 31.879 31.700 -0.080 0.000 0.791 242 V N -1.052 118.715 119.914 -0.244 0.000 2.427 242 V HA -0.169 3.952 4.120 0.000 0.000 0.248 242 V C 2.381 178.189 176.094 -0.477 0.000 1.051 242 V CA 1.608 63.645 62.300 -0.439 0.000 1.048 242 V CB -1.057 30.309 31.823 -0.762 0.000 0.666 242 V HN -0.026 nan 8.190 nan 0.000 0.456 243 V N -0.625 119.063 119.914 -0.376 0.000 2.256 243 V HA -0.127 3.993 4.120 0.000 0.000 0.240 243 V C 2.630 178.689 176.094 -0.060 0.000 1.036 243 V CA 1.542 63.727 62.300 -0.190 0.000 1.008 243 V CB -0.758 31.071 31.823 0.010 0.000 0.648 243 V HN 0.343 nan 8.190 nan 0.000 0.453 244 R N 0.249 120.700 120.500 -0.082 0.000 2.136 244 R HA -0.270 4.070 4.340 0.000 0.000 0.242 244 R C 2.301 178.565 176.300 -0.060 0.000 1.131 244 R CA 2.242 58.258 56.100 -0.141 0.000 0.937 244 R CB -0.861 29.228 30.300 -0.351 0.000 0.863 244 R HN 0.682 nan 8.270 nan 0.000 0.435 245 E N -0.273 119.866 120.200 -0.103 0.000 2.333 245 E HA -0.162 4.188 4.350 0.000 0.000 0.200 245 E C 1.338 177.919 176.600 -0.032 0.000 1.010 245 E CA 1.138 57.497 56.400 -0.068 0.000 0.841 245 E CB 0.105 29.745 29.700 -0.099 0.000 0.757 245 E HN 0.404 nan 8.360 nan 0.000 0.508 246 A N -0.156 122.647 122.820 -0.029 0.000 2.085 246 A HA 0.068 4.389 4.320 0.000 0.000 0.208 246 A C 2.044 179.664 177.584 0.061 0.000 1.191 246 A CA 0.616 52.648 52.037 -0.009 0.000 0.799 246 A CB 0.206 19.170 19.000 -0.060 0.000 0.877 246 A HN 0.238 nan 8.150 nan 0.000 0.473 247 V N -4.670 115.329 119.914 0.141 0.000 2.690 247 V HA 0.179 4.300 4.120 0.000 0.000 0.240 247 V C 2.061 178.271 176.094 0.194 0.000 1.078 247 V CA 0.790 63.209 62.300 0.198 0.000 1.102 247 V CB -1.252 30.782 31.823 0.351 0.000 0.800 247 V HN 0.179 nan 8.190 nan 0.000 0.479 248 F N 1.929 121.883 119.950 0.006 0.000 2.091 248 F HA 0.043 4.570 4.527 0.000 0.000 0.299 248 F C -0.010 175.778 175.800 -0.019 0.000 1.103 248 F CA 2.027 60.023 58.000 -0.007 0.000 1.228 248 F CB -2.129 36.862 39.000 -0.015 0.000 0.984 248 F HN 0.280 nan 8.300 nan 0.000 0.477 249 P HA -0.100 nan 4.420 nan 0.000 0.229 249 P C 1.275 178.580 177.300 0.008 0.000 1.150 249 P CA 1.092 64.231 63.100 0.065 0.000 0.765 249 P CB 0.059 31.786 31.700 0.046 0.000 0.783 250 V N -2.176 117.729 119.914 -0.014 0.000 3.151 250 V HA 0.075 4.195 4.120 0.000 0.000 0.241 250 V C 1.884 177.889 176.094 -0.148 0.000 1.173 250 V CA 0.811 63.069 62.300 -0.071 0.000 1.154 250 V CB -0.382 31.401 31.823 -0.067 0.000 0.898 250 V HN 0.016 nan 8.190 nan 0.000 0.473 251 L N -0.091 121.015 121.223 -0.194 0.000 2.515 251 L HA 0.171 4.511 4.340 0.000 0.000 0.223 251 L C 2.302 179.033 176.870 -0.232 0.000 1.079 251 L CA 0.497 55.146 54.840 -0.319 0.000 0.857 251 L CB -0.313 41.480 42.059 -0.445 0.000 1.050 251 L HN 0.245 nan 8.230 nan 0.000 0.476 252 K N 1.296 121.560 120.400 -0.227 0.000 2.089 252 K HA -0.209 4.111 4.320 0.000 0.000 0.210 252 K C 1.840 178.388 176.600 -0.087 0.000 1.048 252 K CA 1.865 58.038 56.287 -0.191 0.000 0.926 252 K CB -0.275 32.173 32.500 -0.086 0.000 0.714 252 K HN 0.343 nan 8.250 nan 0.000 0.448 253 G N 0.233 108.993 108.800 -0.065 0.000 2.712 253 G HA2 0.024 3.985 3.960 0.000 0.000 0.212 253 G HA3 0.024 3.985 3.960 0.000 0.000 0.212 253 G C 0.183 175.070 174.900 -0.022 0.000 1.142 253 G CA -0.023 45.057 45.100 -0.034 0.000 0.789 253 G HN 0.140 nan 8.290 nan 0.000 0.535 254 V N 2.403 122.298 119.914 -0.033 0.000 2.403 254 V HA 0.041 4.161 4.120 0.000 0.000 0.265 254 V C 1.824 177.970 176.094 0.085 0.000 1.034 254 V CA 0.065 62.374 62.300 0.016 0.000 1.036 254 V CB 0.442 32.261 31.823 -0.008 0.000 1.032 254 V HN 0.641 nan 8.190 nan 0.000 0.478 255 R N 3.917 124.457 120.500 0.068 0.000 2.193 255 R HA -0.153 4.187 4.340 0.000 0.000 0.229 255 R C 1.502 177.874 176.300 0.119 0.000 1.110 255 R CA 2.138 58.284 56.100 0.077 0.000 0.988 255 R CB -0.311 30.020 30.300 0.052 0.000 0.871 255 R HN 0.710 nan 8.270 nan 0.000 0.458 256 N N -0.977 117.818 118.700 0.157 0.000 2.457 256 N HA -0.008 4.732 4.740 0.000 0.000 0.180 256 N C -0.664 175.013 175.510 0.278 0.000 1.050 256 N CA -0.079 53.099 53.050 0.213 0.000 0.906 256 N CB 0.181 38.798 38.487 0.215 0.000 0.968 256 N HN 0.033 nan 8.380 nan 0.000 0.445 257 F N 0.607 120.609 119.950 0.087 0.000 2.397 257 F HA 0.365 4.892 4.527 0.001 0.000 0.331 257 F C -0.162 175.682 175.800 0.072 0.000 1.090 257 F CA -0.565 57.498 58.000 0.106 0.000 1.065 257 F CB 1.502 40.519 39.000 0.028 0.000 1.184 257 F HN -0.355 nan 8.300 nan 0.000 0.499 258 V N 5.527 125.526 119.914 0.142 0.000 2.380 258 V HA 0.317 4.437 4.120 0.000 0.000 0.286 258 V C -0.461 175.688 176.094 0.092 0.000 1.015 258 V CA -0.787 61.564 62.300 0.085 0.000 0.834 258 V CB 1.315 33.155 31.823 0.028 0.000 1.009 258 V HN 0.478 nan 8.190 nan 0.000 0.428 259 L N 6.319 127.561 121.223 0.032 0.000 2.276 259 L HA 0.625 4.965 4.340 0.000 0.000 0.286 259 L C -0.451 176.429 176.870 0.017 0.000 1.061 259 L CA -0.106 54.711 54.840 -0.039 0.000 0.807 259 L CB 1.035 42.859 42.059 -0.390 0.000 1.177 259 L HN 0.432 nan 8.230 nan 0.000 0.429 260 L N 1.849 123.077 121.223 0.010 0.000 2.283 260 L HA 0.534 4.874 4.340 0.000 0.000 0.259 260 L C -0.724 176.143 176.870 -0.005 0.000 1.027 260 L CA -0.930 53.917 54.840 0.011 0.000 0.828 260 L CB 2.281 44.327 42.059 -0.023 0.000 1.380 260 L HN 0.444 nan 8.230 nan 0.000 0.425 261 D N 0.295 120.690 120.400 -0.009 0.000 2.387 261 D HA 0.299 4.939 4.640 0.000 0.000 0.251 261 D C -2.401 173.860 176.300 -0.066 0.000 1.141 261 D CA -0.835 53.145 54.000 -0.033 0.000 0.987 261 D CB 0.600 41.387 40.800 -0.021 0.000 1.116 261 D HN 0.201 nan 8.370 nan 0.000 0.491 262 P HA -0.013 nan 4.420 nan 0.000 0.264 262 P C -0.767 176.495 177.300 -0.064 0.000 1.179 262 P CA 0.570 63.615 63.100 -0.093 0.000 0.763 262 P CB 0.415 32.079 31.700 -0.061 0.000 0.806 263 L N 2.041 123.224 121.223 -0.067 0.000 2.334 263 L HA 0.392 4.732 4.340 0.000 0.000 0.270 263 L C 1.003 177.852 176.870 -0.034 0.000 1.018 263 L CA -0.896 53.911 54.840 -0.055 0.000 0.811 263 L CB 0.976 42.994 42.059 -0.070 0.000 1.271 263 L HN 0.333 nan 8.230 nan 0.000 0.443 264 E N -0.273 119.913 120.200 -0.023 0.000 2.371 264 E HA -0.013 4.337 4.350 0.000 0.000 0.257 264 E C 0.052 176.672 176.600 0.033 0.000 1.134 264 E CA -0.217 56.192 56.400 0.014 0.000 0.919 264 E CB 0.857 30.563 29.700 0.009 0.000 1.025 264 E HN 0.423 nan 8.360 nan 0.000 0.438 265 Y N 1.773 122.047 120.300 -0.044 0.000 2.069 265 Y HA -0.270 4.280 4.550 0.000 0.000 0.278 265 Y C 2.070 177.933 175.900 -0.061 0.000 1.175 265 Y CA 2.449 60.526 58.100 -0.038 0.000 1.134 265 Y CB -0.700 37.755 38.460 -0.009 0.000 0.965 265 Y HN 0.698 nan 8.280 nan 0.000 0.498 266 G N -0.852 107.936 108.800 -0.019 0.000 2.446 266 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 266 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 266 G C 1.263 176.063 174.900 -0.166 0.000 1.168 266 G CA 0.784 45.797 45.100 -0.144 0.000 0.771 266 G HN 0.432 nan 8.290 nan 0.000 0.551 270 A N 0.173 122.897 122.820 -0.160 0.000 1.902 270 A HA 0.330 4.650 4.320 0.000 0.000 0.217 270 A C 1.313 178.831 177.584 -0.111 0.000 1.181 270 A CA 1.616 53.582 52.037 -0.118 0.000 0.623 270 A CB -0.706 18.227 19.000 -0.111 0.000 0.818 270 A HN 1.207 nan 8.150 nan 0.000 0.443 274 A N 0.875 123.692 122.820 -0.005 0.000 2.302 274 A HA 0.509 4.830 4.320 0.000 0.000 0.219 274 A C -0.122 177.534 177.584 0.120 0.000 1.243 274 A CA 0.254 52.329 52.037 0.063 0.000 0.856 274 A CB -0.128 18.934 19.000 0.105 0.000 0.893 274 A HN 0.216 nan 8.150 nan 0.000 0.491 275 S N -0.493 115.230 115.700 0.037 0.000 2.593 275 S HA 0.469 4.939 4.470 0.000 0.000 0.297 275 S C 0.685 175.261 174.600 -0.040 0.000 1.112 275 S CA -0.600 57.611 58.200 0.017 0.000 1.043 275 S CB 1.334 64.519 63.200 -0.026 0.000 1.054 275 S HN 0.204 nan 8.310 nan 0.000 0.516 276 L N 1.035 122.208 121.223 -0.085 0.000 2.375 276 L HA 0.403 4.743 4.340 0.000 0.000 0.215 276 L C -0.097 176.711 176.870 -0.105 0.000 1.108 276 L CA 1.143 55.918 54.840 -0.109 0.000 0.830 276 L CB -0.420 41.543 42.059 -0.159 0.000 0.959 276 L HN 0.582 nan 8.230 nan 0.000 0.457 277 L N -0.983 120.174 121.223 -0.110 0.000 2.653 277 L HA 0.489 4.829 4.340 0.000 0.000 0.257 277 L C -1.843 174.984 176.870 -0.071 0.000 0.969 277 L CA -0.644 54.143 54.840 -0.089 0.000 0.869 277 L CB 1.831 43.824 42.059 -0.111 0.000 1.439 277 L HN -0.162 nan 8.230 nan 0.000 0.414 278 L N 3.926 125.126 121.223 -0.037 0.000 2.356 278 L HA 0.808 5.149 4.340 0.000 0.000 0.277 278 L C -1.464 175.410 176.870 0.006 0.000 0.996 278 L CA -0.372 54.458 54.840 -0.017 0.000 0.822 278 L CB 1.895 43.950 42.059 -0.007 0.000 1.256 278 L HN 0.393 nan 8.230 nan 0.000 0.413 279 V N 4.868 124.793 119.914 0.019 0.000 2.357 279 V HA 0.748 4.868 4.120 0.000 0.000 0.284 279 V C 0.154 176.275 176.094 0.045 0.000 1.018 279 V CA -0.117 62.205 62.300 0.037 0.000 0.841 279 V CB 1.033 32.888 31.823 0.053 0.000 0.991 279 V HN 0.941 nan 8.190 nan 0.000 0.437 280 T N 2.026 116.615 114.554 0.059 0.000 2.731 280 T HA 0.468 4.818 4.350 0.000 0.000 0.300 280 T C -1.163 173.591 174.700 0.090 0.000 1.283 280 T CA -0.132 62.020 62.100 0.086 0.000 1.005 280 T CB 2.087 71.011 68.868 0.094 0.000 1.420 280 T HN 0.780 nan 8.240 nan 0.000 0.503 281 D N -0.028 120.442 120.400 0.117 0.000 2.620 281 D HA 0.284 4.924 4.640 0.000 0.000 0.260 281 D C -0.506 175.858 176.300 0.106 0.000 1.367 281 D CA -0.249 53.811 54.000 0.099 0.000 0.805 281 D CB 0.049 40.908 40.800 0.097 0.000 1.096 281 D HN 0.230 nan 8.370 nan 0.000 0.488 282 S N -0.319 115.457 115.700 0.127 0.000 2.454 282 S HA 0.575 5.045 4.470 0.000 0.000 0.306 282 S C 1.315 175.969 174.600 0.090 0.000 1.100 282 S CA -0.444 57.838 58.200 0.138 0.000 1.087 282 S CB 1.827 65.146 63.200 0.198 0.000 1.019 282 S HN 0.289 nan 8.310 nan 0.000 0.480 283 G N 2.372 111.214 108.800 0.071 0.000 2.422 283 G HA2 -0.033 3.928 3.960 0.000 0.000 0.218 283 G HA3 -0.033 3.928 3.960 0.000 0.000 0.218 283 G C 1.319 176.232 174.900 0.021 0.000 1.140 283 G CA 0.654 45.779 45.100 0.042 0.000 0.775 283 G HN 0.764 nan 8.290 nan 0.000 0.545 284 G N 0.922 109.744 108.800 0.037 0.000 2.421 284 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 284 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 284 G C 1.561 176.471 174.900 0.017 0.000 1.171 284 G CA 0.614 45.725 45.100 0.019 0.000 0.775 284 G HN 0.307 nan 8.290 nan 0.000 0.543 285 L N 1.283 122.530 121.223 0.039 0.000 2.456 285 L HA 0.013 4.354 4.340 0.000 0.000 0.224 285 L C 2.810 179.695 176.870 0.024 0.000 1.148 285 L CA 1.650 56.508 54.840 0.029 0.000 0.825 285 L CB -0.241 41.843 42.059 0.043 0.000 0.937 285 L HN 0.565 nan 8.230 nan 0.000 0.450 286 Q N -1.116 118.701 119.800 0.028 0.000 2.212 286 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 286 Q C 1.711 177.733 176.000 0.038 0.000 0.950 286 Q CA 1.344 57.171 55.803 0.039 0.000 0.863 286 Q CB -0.403 28.367 28.738 0.053 0.000 0.944 286 Q HN 0.488 nan 8.270 nan 0.000 0.465 287 E N 0.865 121.049 120.200 -0.027 0.000 2.152 287 E HA -0.131 4.219 4.350 0.000 0.000 0.192 287 E C 1.866 178.453 176.600 -0.023 0.000 0.983 287 E CA 1.043 57.378 56.400 -0.110 0.000 0.818 287 E CB 0.037 29.519 29.700 -0.363 0.000 0.758 287 E HN 0.565 nan 8.360 nan 0.000 0.467 288 E N 0.378 120.570 120.200 -0.013 0.000 2.106 288 E HA -0.118 4.232 4.350 0.000 0.000 0.192 288 E C 2.191 178.798 176.600 0.011 0.000 0.984 288 E CA 0.825 57.225 56.400 0.000 0.000 0.806 288 E CB -0.140 29.550 29.700 -0.015 0.000 0.750 288 E HN 0.288 nan 8.360 nan 0.000 0.458 289 G N 1.137 109.949 108.800 0.019 0.000 2.422 289 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 289 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 289 G C 1.664 176.594 174.900 0.049 0.000 1.146 289 G CA 0.813 45.927 45.100 0.023 0.000 0.769 289 G HN 0.340 nan 8.290 nan 0.000 0.547 290 A N 1.152 124.029 122.820 0.096 0.000 1.902 290 A HA 0.282 4.602 4.320 0.000 0.000 0.217 290 A C 2.800 180.454 177.584 0.117 0.000 1.181 290 A CA 2.208 54.329 52.037 0.140 0.000 0.623 290 A CB -0.727 18.451 19.000 0.296 0.000 0.818 290 A HN 0.748 nan 8.150 nan 0.000 0.443 291 A N -0.411 122.476 122.820 0.111 0.000 1.930 291 A HA 0.052 4.372 4.320 0.000 0.000 0.217 291 A C 2.016 179.626 177.584 0.045 0.000 1.175 291 A CA 1.345 53.430 52.037 0.081 0.000 0.627 291 A CB -0.497 18.541 19.000 0.063 0.000 0.815 291 A HN 0.461 nan 8.150 nan 0.000 0.443 292 L N -1.141 120.098 121.223 0.028 0.000 2.478 292 L HA 0.143 4.483 4.340 0.000 0.000 0.223 292 L C 1.646 178.522 176.870 0.010 0.000 1.140 292 L CA 0.518 55.363 54.840 0.008 0.000 0.842 292 L CB -0.368 41.684 42.059 -0.012 0.000 0.953 292 L HN 0.582 nan 8.230 nan 0.000 0.452 293 G N 0.583 109.396 108.800 0.022 0.000 2.176 293 G HA2 -0.240 3.721 3.960 0.000 0.000 0.252 293 G HA3 -0.240 3.721 3.960 0.000 0.000 0.252 293 G C 0.037 174.940 174.900 0.005 0.000 1.024 293 G CA 0.083 45.192 45.100 0.016 0.000 0.755 293 G HN 0.130 nan 8.290 nan 0.000 0.507 294 V N 1.198 121.115 119.914 0.004 0.000 2.394 294 V HA 0.431 4.552 4.120 0.000 0.000 0.282 294 V C -1.517 174.576 176.094 -0.002 0.000 1.031 294 V CA -1.727 60.568 62.300 -0.008 0.000 0.881 294 V CB 1.733 33.546 31.823 -0.016 0.000 0.982 294 V HN 0.112 nan 8.190 nan 0.000 0.451 295 P HA 0.157 nan 4.420 nan 0.000 0.266 295 P C -0.877 176.421 177.300 -0.003 0.000 1.195 295 P CA 0.204 63.300 63.100 -0.007 0.000 0.768 295 P CB 0.570 32.257 31.700 -0.022 0.000 0.838 296 V N 3.705 123.626 119.914 0.013 0.000 2.656 296 V HA 0.418 4.539 4.120 0.000 0.000 0.307 296 V C -0.089 176.020 176.094 0.024 0.000 1.051 296 V CA -0.785 61.527 62.300 0.020 0.000 0.893 296 V CB 2.361 34.205 31.823 0.035 0.000 0.999 296 V HN 0.366 nan 8.190 nan 0.000 0.426 297 V N 2.436 122.365 119.914 0.026 0.000 2.326 297 V HA 0.652 4.772 4.120 0.000 0.000 0.281 297 V C -0.338 175.781 176.094 0.042 0.000 1.015 297 V CA -0.681 61.638 62.300 0.031 0.000 0.823 297 V CB 1.155 32.995 31.823 0.027 0.000 1.009 297 V HN 0.494 nan 8.190 nan 0.000 0.436 298 V N 6.187 126.128 119.914 0.045 0.000 2.530 298 V HA 0.250 4.370 4.120 0.000 0.000 0.282 298 V C 0.896 177.020 176.094 0.050 0.000 1.048 298 V CA -0.317 62.014 62.300 0.051 0.000 0.997 298 V CB 1.423 33.276 31.823 0.051 0.000 0.987 298 V HN 0.857 nan 8.190 nan 0.000 0.477 299 L N 6.347 127.603 121.223 0.055 0.000 2.873 299 L HA 0.329 4.670 4.340 0.000 0.000 0.236 299 L C 0.797 177.697 176.870 0.049 0.000 1.375 299 L CA 0.339 55.212 54.840 0.055 0.000 1.239 299 L CB -0.822 41.274 42.059 0.062 0.000 1.603 299 L HN 0.687 nan 8.230 nan 0.000 0.430 300 R N 0.073 120.599 120.500 0.044 0.000 3.080 300 R HA 0.415 4.756 4.340 0.000 0.000 0.248 300 R C -0.072 176.249 176.300 0.036 0.000 1.324 300 R CA -0.586 55.537 56.100 0.038 0.000 1.036 300 R CB 0.720 31.042 30.300 0.036 0.000 1.360 300 R HN 0.209 nan 8.270 nan 0.000 0.479 301 N N -1.314 117.405 118.700 0.031 0.000 1.997 301 N HA 0.206 4.946 4.740 0.000 0.000 0.225 301 N C -0.841 174.685 175.510 0.027 0.000 1.383 301 N CA -0.239 52.829 53.050 0.029 0.000 0.770 301 N CB 1.426 39.930 38.487 0.028 0.000 1.178 301 N HN 0.199 nan 8.380 nan 0.000 0.515 302 V N -0.926 119.004 119.914 0.027 0.000 3.312 302 V HA 0.586 4.707 4.120 0.000 0.000 0.281 302 V C -1.380 174.730 176.094 0.026 0.000 1.716 302 V CA 0.338 62.653 62.300 0.025 0.000 1.040 302 V CB 1.107 32.943 31.823 0.021 0.000 1.214 302 V HN 0.515 nan 8.190 nan 0.000 0.479 303 T N 1.868 116.437 114.554 0.025 0.000 0.541 303 T HA 0.147 4.497 4.350 0.000 0.000 0.774 303 T C -0.624 174.097 174.700 0.034 0.000 0.992 303 T CA 0.495 62.610 62.100 0.026 0.000 4.077 303 T CB -0.707 68.173 68.868 0.021 0.000 2.303 303 T HN 1.810 nan 8.240 nan 0.000 0.398 304 E N -0.803 119.419 120.200 0.036 0.000 8.961 304 E HA -0.122 4.228 4.350 0.000 0.000 0.534 304 E C -0.435 176.200 176.600 0.059 0.000 1.431 304 E CA -0.013 56.416 56.400 0.047 0.000 2.555 304 E CB -0.265 29.466 29.700 0.052 0.000 1.011 304 E HN 0.715 nan 8.360 nan 0.000 0.269 305 R N 1.342 121.891 120.500 0.082 0.000 2.343 305 R HA 0.233 4.573 4.340 0.000 0.000 0.326 305 R C -1.542 174.819 176.300 0.101 0.000 1.055 305 R CA -1.111 55.050 56.100 0.103 0.000 0.961 305 R CB -0.106 30.289 30.300 0.159 0.000 0.978 305 R HN 0.162 nan 8.270 nan 0.000 0.443 306 P HA -0.092 nan 4.420 nan 0.000 0.239 306 P C 0.260 177.586 177.300 0.044 0.000 1.184 306 P CA 0.617 63.748 63.100 0.052 0.000 0.760 306 P CB 0.368 32.090 31.700 0.036 0.000 0.884 307 E N -0.274 119.962 120.200 0.060 0.000 2.070 307 E HA -0.147 4.203 4.350 0.000 0.000 0.197 307 E C 2.204 178.779 176.600 -0.041 0.000 1.004 307 E CA 1.923 58.325 56.400 0.004 0.000 0.805 307 E CB -1.272 28.440 29.700 0.020 0.000 0.744 307 E HN 0.311 nan 8.360 nan 0.000 0.451 308 G N 1.036 109.858 108.800 0.037 0.000 2.396 308 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 308 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 308 G C 1.477 176.399 174.900 0.036 0.000 1.166 308 G CA 0.226 45.349 45.100 0.039 0.000 0.793 308 G HN 0.215 nan 8.290 nan 0.000 0.533 309 L N 0.783 122.036 121.223 0.050 0.000 2.633 309 L HA 0.217 4.557 4.340 0.000 0.000 0.235 309 L C 1.928 178.810 176.870 0.020 0.000 1.163 309 L CA 0.826 55.688 54.840 0.037 0.000 0.859 309 L CB -0.367 41.718 42.059 0.042 0.000 0.973 309 L HN 0.145 nan 8.230 nan 0.000 0.451 310 K N 0.906 121.311 120.400 0.009 0.000 2.836 310 K HA 0.332 4.652 4.320 0.000 0.000 0.236 310 K C 0.019 176.616 176.600 -0.006 0.000 1.015 310 K CA 0.544 56.830 56.287 -0.002 0.000 1.194 310 K CB -0.631 31.860 32.500 -0.017 0.000 1.002 310 K HN 0.365 nan 8.250 nan 0.000 0.479 311 A N -1.295 121.526 122.820 0.002 0.000 2.435 311 A HA 0.192 4.513 4.320 0.000 0.000 0.686 311 A C 0.534 178.117 177.584 -0.001 0.000 0.138 311 A CA 0.204 52.242 52.037 0.002 0.000 0.024 311 A CB -1.534 17.465 19.000 -0.002 0.000 3.974 311 A HN 0.866 nan 8.150 nan 0.000 0.548 312 G N 1.082 109.884 108.800 0.004 0.000 2.680 312 G HA2 0.006 3.966 3.960 0.000 0.000 0.222 312 G HA3 0.006 3.966 3.960 0.000 0.000 0.222 312 G C 1.080 175.989 174.900 0.014 0.000 1.460 312 G CA 0.441 45.544 45.100 0.004 0.000 1.275 312 G HN 1.881 nan 8.290 nan 0.000 0.506 313 I N 2.064 122.646 120.570 0.021 0.000 2.253 313 I HA -0.210 3.960 4.170 0.000 0.000 0.234 313 I C 1.721 177.865 176.117 0.044 0.000 0.978 313 I CA 2.698 64.023 61.300 0.042 0.000 1.271 313 I CB -0.753 37.292 38.000 0.075 0.000 0.978 313 I HN 0.613 nan 8.210 nan 0.000 0.394 314 L N -2.121 119.131 121.223 0.049 0.000 2.256 314 L HA 0.706 5.046 4.340 0.000 0.000 0.261 314 L C -0.745 176.146 176.870 0.036 0.000 1.022 314 L CA -0.948 53.920 54.840 0.046 0.000 0.828 314 L CB 1.785 43.880 42.059 0.061 0.000 1.374 314 L HN -0.073 nan 8.230 nan 0.000 0.436 315 K N 0.934 121.354 120.400 0.034 0.000 2.523 315 K HA 0.572 4.893 4.320 0.000 0.000 0.257 315 K C -1.841 174.779 176.600 0.034 0.000 0.932 315 K CA -0.728 55.577 56.287 0.030 0.000 0.812 315 K CB 2.636 35.150 32.500 0.023 0.000 1.326 315 K HN 0.328 nan 8.250 nan 0.000 0.433 316 L N 1.492 122.736 121.223 0.034 0.000 2.312 316 L HA 0.388 4.728 4.340 0.000 0.000 0.281 316 L C 0.810 177.703 176.870 0.037 0.000 1.070 316 L CA 0.313 55.175 54.840 0.037 0.000 0.805 316 L CB 1.401 43.481 42.059 0.036 0.000 1.174 316 L HN 0.923 nan 8.230 nan 0.000 0.434 317 A N 2.068 124.913 122.820 0.042 0.000 2.503 317 A HA 0.611 4.931 4.320 0.000 0.000 0.263 317 A C 0.974 178.587 177.584 0.049 0.000 1.258 317 A CA 0.214 52.279 52.037 0.046 0.000 0.936 317 A CB -0.741 18.289 19.000 0.049 0.000 1.070 317 A HN 0.971 nan 8.150 nan 0.000 0.522 318 G N -0.853 107.973 108.800 0.044 0.000 2.806 318 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 318 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 318 G C 0.698 175.626 174.900 0.046 0.000 1.387 318 G CA 0.402 45.528 45.100 0.042 0.000 0.884 318 G HN 0.893 nan 8.290 nan 0.000 0.560 319 T N -1.153 113.427 114.554 0.043 0.000 3.022 319 T HA 0.138 4.488 4.350 0.000 0.000 0.250 319 T C 0.847 175.575 174.700 0.047 0.000 1.060 319 T CA 1.135 63.263 62.100 0.046 0.000 1.013 319 T CB -0.295 68.597 68.868 0.040 0.000 0.982 319 T HN 0.676 nan 8.240 nan 0.000 0.508 320 D N 2.179 122.606 120.400 0.045 0.000 2.412 320 D HA 0.053 4.694 4.640 0.000 0.000 0.257 320 D C -1.522 174.810 176.300 0.053 0.000 1.217 320 D CA -1.514 52.511 54.000 0.043 0.000 0.897 320 D CB 1.730 42.554 40.800 0.041 0.000 1.132 320 D HN 0.144 nan 8.370 nan 0.000 0.493 321 P HA -0.202 nan 4.420 nan 0.000 0.217 321 P C 1.060 178.402 177.300 0.071 0.000 1.162 321 P CA 1.335 64.465 63.100 0.051 0.000 0.901 321 P CB 0.309 32.025 31.700 0.027 0.000 0.793 322 E N -0.750 119.479 120.200 0.049 0.000 2.106 322 E HA -0.086 4.264 4.350 0.000 0.000 0.192 322 E C 2.184 178.860 176.600 0.125 0.000 0.984 322 E CA 1.625 58.060 56.400 0.058 0.000 0.806 322 E CB -1.307 28.401 29.700 0.013 0.000 0.750 322 E HN 0.127 nan 8.360 nan 0.000 0.458 323 G N 0.016 108.872 108.800 0.093 0.000 2.421 323 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 323 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 323 G C 1.706 176.672 174.900 0.111 0.000 1.171 323 G CA 1.105 46.261 45.100 0.094 0.000 0.775 323 G HN 0.249 nan 8.290 nan 0.000 0.543 324 V N 0.132 120.112 119.914 0.110 0.000 2.255 324 V HA -0.243 3.877 4.120 0.000 0.000 0.247 324 V C 2.317 178.488 176.094 0.128 0.000 1.051 324 V CA 1.954 64.316 62.300 0.104 0.000 1.018 324 V CB -0.846 31.034 31.823 0.096 0.000 0.641 324 V HN 0.511 nan 8.190 nan 0.000 0.445 325 Y N 1.527 121.856 120.300 0.049 0.000 2.151 325 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 325 Y C 2.636 178.583 175.900 0.078 0.000 1.166 325 Y CA 1.971 60.106 58.100 0.059 0.000 1.163 325 Y CB -0.233 38.246 38.460 0.030 0.000 0.974 325 Y HN 0.146 nan 8.280 nan 0.000 0.511 326 R N -0.868 119.758 120.500 0.210 0.000 2.075 326 R HA -0.060 4.281 4.340 0.000 0.000 0.226 326 R C 2.216 178.542 176.300 0.043 0.000 1.114 326 R CA 1.322 57.497 56.100 0.126 0.000 0.972 326 R CB -0.584 29.824 30.300 0.179 0.000 0.869 326 R HN 0.252 nan 8.270 nan 0.000 0.437 327 V N 0.810 120.755 119.914 0.053 0.000 2.261 327 V HA -0.231 3.889 4.120 0.000 0.000 0.246 327 V C 2.368 178.474 176.094 0.021 0.000 1.047 327 V CA 1.755 64.079 62.300 0.039 0.000 1.015 327 V CB -0.400 31.450 31.823 0.045 0.000 0.642 327 V HN 0.102 nan 8.190 nan 0.000 0.446 328 V N -0.052 119.869 119.914 0.013 0.000 2.307 328 V HA -0.282 3.838 4.120 0.000 0.000 0.245 328 V C 2.418 178.520 176.094 0.012 0.000 1.045 328 V CA 2.389 64.696 62.300 0.011 0.000 1.024 328 V CB -0.732 31.113 31.823 0.037 0.000 0.651 328 V HN 0.553 nan 8.190 nan 0.000 0.449 329 K N 0.431 120.829 120.400 -0.004 0.000 2.063 329 K HA -0.165 4.155 4.320 0.000 0.000 0.208 329 K C 2.153 178.851 176.600 0.163 0.000 1.048 329 K CA 1.707 58.084 56.287 0.150 0.000 0.928 329 K CB -0.638 31.741 32.500 -0.202 0.000 0.713 329 K HN 0.496 nan 8.250 nan 0.000 0.442 330 G N 1.212 110.050 108.800 0.063 0.000 2.432 330 G HA2 -0.214 3.747 3.960 0.000 0.000 0.219 330 G HA3 -0.214 3.747 3.960 0.000 0.000 0.219 330 G C 1.465 176.391 174.900 0.045 0.000 1.135 330 G CA 0.626 45.764 45.100 0.064 0.000 0.767 330 G HN 0.216 nan 8.290 nan 0.000 0.550 331 L N -0.271 120.960 121.223 0.013 0.000 2.068 331 L HA 0.130 4.470 4.340 0.000 0.000 0.204 331 L C 2.744 179.570 176.870 -0.074 0.000 1.076 331 L CA 0.438 55.264 54.840 -0.024 0.000 0.753 331 L CB -0.286 41.753 42.059 -0.034 0.000 0.910 331 L HN 0.151 nan 8.230 nan 0.000 0.439 332 L N -0.445 120.681 121.223 -0.161 0.000 2.450 332 L HA -0.167 4.174 4.340 0.000 0.000 0.224 332 L C 1.698 178.450 176.870 -0.197 0.000 1.149 332 L CA 0.962 55.570 54.840 -0.387 0.000 0.816 332 L CB -0.314 41.099 42.059 -1.076 0.000 0.932 332 L HN 0.349 nan 8.230 nan 0.000 0.449 333 E N -0.999 119.227 120.200 0.043 0.000 2.481 333 E HA -0.004 4.346 4.350 0.000 0.000 0.198 333 E C 0.851 177.488 176.600 0.062 0.000 1.027 333 E CA -0.055 56.432 56.400 0.145 0.000 0.900 333 E CB 0.254 30.085 29.700 0.220 0.000 0.993 333 E HN 0.432 nan 8.360 nan 0.000 0.482 334 N N 0.987 119.698 118.700 0.018 0.000 2.200 334 N HA 0.102 4.842 4.740 0.000 0.000 0.224 334 N C -2.500 173.002 175.510 -0.013 0.000 1.179 334 N CA -1.588 51.467 53.050 0.008 0.000 0.877 334 N CB 0.536 39.029 38.487 0.010 0.000 1.072 334 N HN -0.117 nan 8.380 nan 0.000 0.519 335 P HA -0.032 nan 4.420 nan 0.000 0.247 335 P C -0.318 176.966 177.300 -0.026 0.000 1.147 335 P CA 1.181 64.256 63.100 -0.042 0.000 0.964 335 P CB 0.221 31.885 31.700 -0.061 0.000 0.944 336 E N 2.211 122.398 120.200 -0.022 0.000 1.201 336 E HA -0.106 4.244 4.350 0.000 0.000 0.199 336 E C 0.976 177.568 176.600 -0.012 0.000 0.810 336 E CA 0.158 56.549 56.400 -0.015 0.000 0.897 336 E CB -0.637 29.058 29.700 -0.009 0.000 4.595 336 E HN 0.259 nan 8.360 nan 0.000 0.578 337 E N 0.488 120.680 120.200 -0.013 0.000 2.340 337 E HA 0.121 4.471 4.350 0.000 0.000 0.198 337 E C 1.452 178.044 176.600 -0.014 0.000 0.961 337 E CA 0.516 56.910 56.400 -0.009 0.000 0.905 337 E CB 0.107 29.804 29.700 -0.005 0.000 0.884 337 E HN 0.296 nan 8.360 nan 0.000 0.491 338 L N 0.871 122.080 121.223 -0.023 0.000 2.395 338 L HA 0.127 4.468 4.340 0.000 0.000 0.218 338 L C 2.159 179.013 176.870 -0.025 0.000 1.130 338 L CA 1.335 56.157 54.840 -0.030 0.000 0.826 338 L CB -0.970 41.059 42.059 -0.049 0.000 0.941 338 L HN 0.281 nan 8.230 nan 0.000 0.451 339 S N -0.513 115.174 115.700 -0.022 0.000 2.414 339 S HA -0.069 4.401 4.470 0.000 0.000 0.227 339 S C 1.414 176.007 174.600 -0.012 0.000 1.022 339 S CA 0.094 58.283 58.200 -0.018 0.000 0.958 339 S CB 0.219 63.408 63.200 -0.018 0.000 0.797 339 S HN 0.400 nan 8.310 nan 0.000 0.493 343 K N 1.778 122.178 120.400 -0.000 0.000 2.444 343 K HA 0.335 4.655 4.320 0.000 0.000 0.193 343 K C 0.293 176.895 176.600 0.004 0.000 1.024 343 K CA 0.391 56.679 56.287 0.002 0.000 1.077 343 K CB 0.583 33.082 32.500 -0.002 0.000 0.833 343 K HN 0.247 nan 8.250 nan 0.000 0.517 344 A N 1.523 124.345 122.820 0.004 0.000 2.531 344 A HA -0.027 4.293 4.320 0.000 0.000 0.236 344 A C 0.050 177.636 177.584 0.005 0.000 1.062 344 A CA 0.022 52.060 52.037 0.002 0.000 0.760 344 A CB -0.008 18.994 19.000 0.002 0.000 0.995 344 A HN 0.218 nan 8.150 nan 0.000 0.501 345 K N 2.238 122.637 120.400 -0.001 0.000 2.368 345 K HA 0.002 4.322 4.320 0.000 0.000 0.282 345 K C 0.156 176.755 176.600 -0.001 0.000 1.035 345 K CA -0.000 56.291 56.287 0.007 0.000 0.973 345 K CB 0.132 32.632 32.500 -0.000 0.000 0.957 345 K HN 0.842 nan 8.250 nan 0.000 0.474 346 N N 5.801 124.519 118.700 0.029 0.000 2.416 346 N HA 0.038 4.779 4.740 0.000 0.000 0.265 346 N C -1.634 173.887 175.510 0.018 0.000 1.195 346 N CA -1.455 51.610 53.050 0.025 0.000 0.943 346 N CB 0.787 39.325 38.487 0.085 0.000 1.115 346 N HN 0.425 nan 8.380 nan 0.000 0.481 347 P HA -0.023 nan 4.420 nan 0.000 0.249 347 P C -0.176 177.092 177.300 -0.052 0.000 1.229 347 P CA 0.569 63.572 63.100 -0.160 0.000 0.788 347 P CB 0.108 31.592 31.700 -0.361 0.000 1.072 348 Y N 0.244 120.652 120.300 0.180 0.000 2.497 348 Y HA 0.480 5.030 4.550 0.000 0.000 0.265 348 Y C 1.663 177.408 175.900 -0.259 0.000 1.111 348 Y CA 0.428 58.557 58.100 0.049 0.000 1.288 348 Y CB 0.116 38.578 38.460 0.002 0.000 1.082 348 Y HN 0.002 nan 8.280 nan 0.000 0.536 349 G N -0.231 108.491 108.800 -0.131 0.000 2.325 349 G HA2 0.210 4.170 3.960 0.000 0.000 0.297 349 G HA3 0.210 4.170 3.960 0.000 0.000 0.297 349 G C -1.355 173.451 174.900 -0.157 0.000 1.448 349 G CA -0.254 44.464 45.100 -0.637 0.000 0.838 349 G HN 0.024 nan 8.290 nan 0.000 0.579 350 D N -1.463 118.807 120.400 -0.216 0.000 2.402 350 D HA 0.366 5.006 4.640 0.000 0.000 0.216 350 D C 1.600 177.887 176.300 -0.022 0.000 1.128 350 D CA 0.820 54.844 54.000 0.041 0.000 0.833 350 D CB 0.151 41.074 40.800 0.205 0.000 0.971 350 D HN 2.027 nan 8.370 nan 0.000 0.503 351 G N 0.986 109.730 108.800 -0.092 0.000 2.148 351 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 351 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 351 G C 0.663 175.527 174.900 -0.060 0.000 0.981 351 G CA 0.425 45.490 45.100 -0.058 0.000 0.670 351 G HN 0.473 nan 8.290 nan 0.000 0.528 352 K N -0.445 119.903 120.400 -0.087 0.000 2.564 352 K HA 0.595 4.915 4.320 0.000 0.000 0.205 352 K C 2.120 178.664 176.600 -0.093 0.000 1.053 352 K CA 0.354 56.605 56.287 -0.061 0.000 1.072 352 K CB 0.744 33.236 32.500 -0.014 0.000 0.822 352 K HN 0.327 nan 8.250 nan 0.000 0.497 353 A N 1.172 123.899 122.820 -0.155 0.000 1.933 353 A HA -0.078 4.242 4.320 0.000 0.000 0.218 353 A C 2.191 179.693 177.584 -0.137 0.000 1.175 353 A CA 1.981 53.919 52.037 -0.166 0.000 0.628 353 A CB -0.821 18.049 19.000 -0.217 0.000 0.814 353 A HN 0.416 nan 8.150 nan 0.000 0.444 354 G N -0.428 108.294 108.800 -0.130 0.000 2.422 354 G HA2 0.050 4.010 3.960 0.000 0.000 0.218 354 G HA3 0.050 4.010 3.960 0.000 0.000 0.218 354 G C 0.855 175.682 174.900 -0.120 0.000 1.146 354 G CA 0.937 45.954 45.100 -0.137 0.000 0.769 354 G HN 0.468 nan 8.290 nan 0.000 0.547 358 A N 0.564 123.276 122.820 -0.180 0.000 1.908 358 A HA -0.218 4.102 4.320 0.000 0.000 0.218 358 A C 2.020 179.586 177.584 -0.029 0.000 1.181 358 A CA 2.456 54.431 52.037 -0.103 0.000 0.627 358 A CB -0.472 18.475 19.000 -0.089 0.000 0.818 358 A HN 0.553 nan 8.150 nan 0.000 0.445 359 R N -1.005 119.499 120.500 0.008 0.000 2.115 359 R HA -0.056 4.284 4.340 0.000 0.000 0.230 359 R C 2.356 178.748 176.300 0.154 0.000 1.111 359 R CA 0.905 57.042 56.100 0.061 0.000 0.976 359 R CB -0.499 29.828 30.300 0.046 0.000 0.870 359 R HN 0.540 nan 8.270 nan 0.000 0.445 360 G N 0.305 109.238 108.800 0.221 0.000 2.402 360 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 360 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 360 G C 1.420 176.526 174.900 0.344 0.000 1.162 360 G CA 0.589 45.944 45.100 0.424 0.000 0.777 360 G HN 0.113 nan 8.290 nan 0.000 0.539 361 V N 1.562 121.561 119.914 0.141 0.000 2.358 361 V HA -0.108 4.012 4.120 0.000 0.000 0.246 361 V C 3.330 179.340 176.094 -0.140 0.000 1.047 361 V CA 1.940 64.124 62.300 -0.193 0.000 1.035 361 V CB -0.845 30.813 31.823 -0.275 0.000 0.658 361 V HN 0.461 nan 8.190 nan 0.000 0.452 362 A N -0.653 122.160 122.820 -0.013 0.000 1.940 362 A HA -0.294 4.026 4.320 0.000 0.000 0.219 362 A C 1.952 179.589 177.584 0.088 0.000 1.176 362 A CA 2.081 54.129 52.037 0.019 0.000 0.631 362 A CB -0.890 18.134 19.000 0.040 0.000 0.814 362 A HN 0.777 nan 8.150 nan 0.000 0.446 363 W N 0.771 122.053 121.300 -0.029 0.000 2.355 363 W HA -0.133 4.527 4.660 0.000 0.000 0.309 363 W C 2.037 178.554 176.519 -0.002 0.000 1.206 363 W CA 1.687 59.029 57.345 -0.005 0.000 1.284 363 W CB -0.229 29.240 29.460 0.014 0.000 1.145 363 W HN 0.130 nan 8.180 nan 0.000 0.502 364 R N 0.514 120.826 120.500 -0.314 0.000 2.152 364 R HA -0.034 4.306 4.340 0.000 0.000 0.232 364 R C 1.888 178.043 176.300 -0.242 0.000 1.117 364 R CA 1.199 57.013 56.100 -0.477 0.000 0.981 364 R CB -1.108 29.042 30.300 -0.249 0.000 0.870 364 R HN 0.370 nan 8.270 nan 0.000 0.451 365 L N -0.316 120.820 121.223 -0.145 0.000 2.629 365 L HA 0.192 4.533 4.340 0.000 0.000 0.230 365 L C 0.897 177.738 176.870 -0.048 0.000 1.151 365 L CA 0.324 55.127 54.840 -0.063 0.000 0.924 365 L CB 0.019 42.056 42.059 -0.038 0.000 1.137 365 L HN 0.294 nan 8.230 nan 0.000 0.457 366 G N 0.470 109.229 108.800 -0.068 0.000 2.160 366 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 366 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 366 G C 0.665 175.578 174.900 0.022 0.000 1.008 366 G CA 0.390 45.478 45.100 -0.020 0.000 0.724 366 G HN 0.395 nan 8.290 nan 0.000 0.514 367 L N -0.563 120.680 121.223 0.033 0.000 2.616 367 L HA 0.514 4.854 4.340 0.000 0.000 0.229 367 L C 1.453 178.361 176.870 0.064 0.000 1.110 367 L CA 0.659 55.522 54.840 0.038 0.000 0.884 367 L CB 0.324 42.395 42.059 0.020 0.000 1.115 367 L HN 0.526 nan 8.230 nan 0.000 0.481 368 G N -0.501 108.368 108.800 0.114 0.000 2.550 368 G HA2 0.414 4.375 3.960 0.000 0.000 0.293 368 G HA3 0.414 4.375 3.960 0.000 0.000 0.293 368 G C -3.068 171.953 174.900 0.202 0.000 1.402 368 G CA -0.531 44.644 45.100 0.124 0.000 0.784 368 G HN -0.334 nan 8.290 nan 0.000 0.482 369 P HA 0.334 nan 4.420 nan 0.000 0.279 369 P C -0.605 176.627 177.300 -0.114 0.000 1.252 369 P CA -0.582 62.547 63.100 0.048 0.000 0.811 369 P CB 1.558 33.255 31.700 -0.004 0.000 1.035 370 R N 2.803 122.985 120.500 -0.530 0.000 2.421 370 R HA 0.195 4.535 4.340 0.000 0.000 0.305 370 R C -1.686 174.359 176.300 -0.424 0.000 1.039 370 R CA -1.195 54.330 56.100 -0.959 0.000 1.003 370 R CB -0.126 29.197 30.300 -1.629 0.000 0.959 370 R HN 0.418 nan 8.270 nan 0.000 0.427 371 P HA 0.106 nan 4.420 nan 0.000 0.274 371 P C -0.997 176.232 177.300 -0.119 0.000 1.246 371 P CA -0.228 62.804 63.100 -0.113 0.000 0.795 371 P CB 0.901 32.589 31.700 -0.019 0.000 1.006 372 E N 0.685 120.850 120.200 -0.059 0.000 2.283 372 E HA 0.210 4.561 4.350 0.000 0.000 0.271 372 E C -0.290 176.320 176.600 0.017 0.000 1.031 372 E CA -0.557 55.816 56.400 -0.044 0.000 0.868 372 E CB 0.469 30.146 29.700 -0.039 0.000 1.094 372 E HN 0.373 nan 8.360 nan 0.000 0.401 373 D N 0.851 121.262 120.400 0.020 0.000 2.478 373 D HA -0.077 4.563 4.640 0.000 0.000 0.234 373 D C -0.205 176.165 176.300 0.118 0.000 1.154 373 D CA 0.267 54.314 54.000 0.077 0.000 0.874 373 D CB 0.280 41.104 40.800 0.040 0.000 1.198 373 D HN 0.277 nan 8.370 nan 0.000 0.455 374 W N 3.329 124.635 121.300 0.010 0.000 2.272 374 W HA 0.385 5.046 4.660 0.001 0.000 0.318 374 W C -1.215 175.308 176.519 0.006 0.000 1.255 374 W CA -0.528 56.823 57.345 0.010 0.000 1.200 374 W CB 0.332 29.805 29.460 0.023 0.000 1.170 374 W HN 0.187 nan 8.180 nan 0.000 0.549 375 L N 9.034 129.746 121.223 -0.852 0.000 2.333 375 L HA 0.406 4.746 4.340 0.000 0.000 0.280 375 L C -1.558 174.528 176.870 -1.307 0.000 1.004 375 L CA -2.128 52.183 54.840 -0.881 0.000 0.820 375 L CB 1.321 43.130 42.059 -0.416 0.000 1.247 375 L HN 0.370 nan 8.230 nan 0.000 0.416 376 P HA 0.000 nan 4.420 nan 0.000 0.216 376 P CA 0.000 62.606 63.100 -0.823 0.000 0.800 376 P CB 0.000 31.410 31.700 -0.484 0.000 0.726