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 1mat_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 I N 2.264 122.853 120.570 0.032 0.000 2.379 3 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 3 I C 1.031 177.180 176.117 0.054 0.000 1.063 3 I CA -0.021 61.304 61.300 0.041 0.000 1.351 3 I CB 1.503 39.518 38.000 0.025 0.000 1.410 3 I HN 0.616 nan 8.210 nan 0.000 0.505 4 S N 7.190 122.935 115.700 0.074 0.000 2.489 4 S HA 0.414 4.883 4.470 -0.000 0.000 0.277 4 S C -0.425 174.227 174.600 0.087 0.000 1.230 4 S CA -0.597 57.654 58.200 0.084 0.000 1.053 4 S CB 0.328 63.590 63.200 0.104 0.000 0.955 4 S HN 0.347 nan 8.310 nan 0.000 0.488 5 I N 5.423 126.038 120.570 0.073 0.000 2.304 5 I HA 0.382 4.551 4.170 -0.000 0.000 0.291 5 I C 0.057 176.216 176.117 0.069 0.000 1.018 5 I CA -0.436 60.904 61.300 0.067 0.000 1.260 5 I CB 1.103 39.133 38.000 0.050 0.000 1.390 5 I HN 0.512 nan 8.210 nan 0.000 0.475 6 K N 3.607 124.047 120.400 0.067 0.000 2.355 6 K HA 0.288 4.607 4.320 -0.000 0.000 0.270 6 K C 0.661 177.277 176.600 0.026 0.000 1.003 6 K CA -0.211 56.111 56.287 0.057 0.000 0.957 6 K CB 0.238 32.753 32.500 0.024 0.000 0.939 6 K HN 0.726 nan 8.250 nan 0.000 0.482 7 T N -0.644 113.923 114.554 0.023 0.000 2.788 7 T HA 0.246 4.596 4.350 -0.000 0.000 0.280 7 T C -1.577 173.106 174.700 -0.028 0.000 0.984 7 T CA -1.665 60.440 62.100 0.008 0.000 0.972 7 T CB 0.740 69.621 68.868 0.022 0.000 1.039 7 T HN 0.248 nan 8.240 nan 0.000 0.530 8 P HA -0.078 nan 4.420 nan 0.000 0.215 8 P C 1.597 178.858 177.300 -0.065 0.000 1.153 8 P CA 1.231 64.306 63.100 -0.041 0.000 0.853 8 P CB -0.181 31.504 31.700 -0.025 0.000 0.788 9 E N 0.135 120.303 120.200 -0.053 0.000 2.072 9 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 9 E C 1.681 178.190 176.600 -0.151 0.000 0.985 9 E CA 1.480 57.841 56.400 -0.066 0.000 0.801 9 E CB -1.387 28.301 29.700 -0.019 0.000 0.750 9 E HN 0.225 nan 8.360 nan 0.000 0.452 10 D N 0.470 120.764 120.400 -0.177 0.000 2.133 10 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 10 D C 2.051 178.022 176.300 -0.548 0.000 0.997 10 D CA 1.738 55.457 54.000 -0.469 0.000 0.840 10 D CB -0.431 40.236 40.800 -0.222 0.000 0.947 10 D HN 0.463 nan 8.370 nan 0.000 0.452 11 I N 0.911 121.318 120.570 -0.272 0.000 2.264 11 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 11 I C 2.682 178.681 176.117 -0.196 0.000 1.111 11 I CA 1.670 62.844 61.300 -0.210 0.000 1.382 11 I CB -0.780 37.146 38.000 -0.124 0.000 1.060 11 I HN 0.081 nan 8.210 nan 0.000 0.418 12 E N 1.648 121.747 120.200 -0.169 0.000 2.150 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 12 E C 2.397 178.910 176.600 -0.145 0.000 0.985 12 E CA 1.774 58.099 56.400 -0.125 0.000 0.814 12 E CB -0.802 28.850 29.700 -0.080 0.000 0.752 12 E HN 0.633 nan 8.360 nan 0.000 0.466 13 K N 0.788 121.042 120.400 -0.243 0.000 2.002 13 K HA 0.010 4.329 4.320 -0.000 0.000 0.209 13 K C 2.372 178.859 176.600 -0.189 0.000 1.048 13 K CA 1.732 57.881 56.287 -0.229 0.000 0.930 13 K CB -0.787 31.437 32.500 -0.460 0.000 0.714 13 K HN 0.476 nan 8.250 nan 0.000 0.438 14 M N 0.080 119.495 119.600 -0.309 0.000 2.082 14 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 14 M C 2.521 178.775 176.300 -0.077 0.000 1.069 14 M CA 1.900 57.108 55.300 -0.153 0.000 1.102 14 M CB -0.640 31.849 32.600 -0.184 0.000 1.336 14 M HN 0.361 nan 8.290 nan 0.000 0.404 15 R N 0.004 120.448 120.500 -0.093 0.000 2.154 15 R HA -0.149 4.191 4.340 -0.000 0.000 0.248 15 R C 2.128 178.408 176.300 -0.033 0.000 1.155 15 R CA 1.463 57.526 56.100 -0.060 0.000 0.979 15 R CB -0.455 29.807 30.300 -0.063 0.000 0.869 15 R HN 0.300 nan 8.270 nan 0.000 0.452 16 V N -0.064 119.832 119.914 -0.031 0.000 2.346 16 V HA -0.141 3.978 4.120 -0.000 0.000 0.244 16 V C 2.377 178.480 176.094 0.013 0.000 1.037 16 V CA 1.797 64.095 62.300 -0.003 0.000 1.029 16 V CB -0.753 31.072 31.823 0.003 0.000 0.663 16 V HN 0.368 nan 8.190 nan 0.000 0.454 17 A N 0.984 123.815 122.820 0.018 0.000 1.902 17 A HA -0.055 4.264 4.320 -0.000 0.000 0.217 17 A C 2.423 180.022 177.584 0.026 0.000 1.181 17 A CA 1.918 53.972 52.037 0.029 0.000 0.623 17 A CB -1.339 17.695 19.000 0.056 0.000 0.818 17 A HN 0.522 nan 8.150 nan 0.000 0.443 18 G N -0.363 108.449 108.800 0.020 0.000 2.476 18 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 18 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 18 G C 1.736 176.655 174.900 0.031 0.000 1.164 18 G CA 1.444 46.560 45.100 0.025 0.000 0.768 18 G HN 0.501 nan 8.290 nan 0.000 0.560 19 R N 0.332 120.845 120.500 0.021 0.000 2.090 19 R HA 0.211 4.550 4.340 -0.000 0.000 0.228 19 R C 2.533 178.855 176.300 0.036 0.000 1.110 19 R CA 0.886 57.002 56.100 0.027 0.000 0.973 19 R CB -0.868 29.443 30.300 0.018 0.000 0.869 19 R HN 0.408 nan 8.270 nan 0.000 0.440 20 L N -0.078 121.168 121.223 0.038 0.000 2.056 20 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 20 L C 2.444 179.338 176.870 0.040 0.000 1.078 20 L CA 1.421 56.294 54.840 0.055 0.000 0.749 20 L CB -0.625 41.466 42.059 0.054 0.000 0.901 20 L HN 0.267 nan 8.230 nan 0.000 0.433 21 A N 0.115 122.950 122.820 0.025 0.000 1.892 21 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 21 A C 2.525 180.113 177.584 0.008 0.000 1.188 21 A CA 2.047 54.090 52.037 0.010 0.000 0.631 21 A CB -0.942 18.066 19.000 0.012 0.000 0.822 21 A HN 0.413 nan 8.150 nan 0.000 0.447 22 A N -0.601 122.237 122.820 0.030 0.000 1.940 22 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 22 A C 1.929 179.520 177.584 0.011 0.000 1.176 22 A CA 1.811 53.872 52.037 0.040 0.000 0.631 22 A CB -0.532 18.509 19.000 0.070 0.000 0.814 22 A HN 0.676 nan 8.150 nan 0.000 0.446 23 E N -0.513 119.684 120.200 -0.004 0.000 2.051 23 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 23 E C 2.003 178.492 176.600 -0.185 0.000 0.991 23 E CA 1.250 57.626 56.400 -0.039 0.000 0.799 23 E CB -0.253 29.467 29.700 0.032 0.000 0.748 23 E HN 0.385 nan 8.360 nan 0.000 0.449 24 V N 1.503 121.284 119.914 -0.221 0.000 2.324 24 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 24 V C 2.292 178.273 176.094 -0.189 0.000 1.060 24 V CA 1.617 63.708 62.300 -0.348 0.000 1.042 24 V CB -0.441 31.270 31.823 -0.187 0.000 0.650 24 V HN 0.287 nan 8.190 nan 0.000 0.450 25 L N -0.738 120.453 121.223 -0.053 0.000 2.156 25 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 25 L C 2.509 179.436 176.870 0.095 0.000 1.095 25 L CA 1.396 56.283 54.840 0.078 0.000 0.770 25 L CB -0.508 41.604 42.059 0.089 0.000 0.914 25 L HN 0.360 nan 8.230 nan 0.000 0.439 26 E N -0.264 119.947 120.200 0.017 0.000 2.072 26 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 26 E C 2.224 178.838 176.600 0.024 0.000 0.985 26 E CA 1.102 57.522 56.400 0.033 0.000 0.801 26 E CB -0.091 29.620 29.700 0.018 0.000 0.750 26 E HN 0.306 nan 8.360 nan 0.000 0.452 27 M N 0.790 120.340 119.600 -0.085 0.000 2.108 27 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 27 M C 2.235 178.531 176.300 -0.008 0.000 1.066 27 M CA 1.434 56.669 55.300 -0.107 0.000 1.107 27 M CB -0.270 32.064 32.600 -0.443 0.000 1.356 27 M HN 0.179 nan 8.290 nan 0.000 0.406 28 I N 1.067 121.606 120.570 -0.052 0.000 2.830 28 I HA -0.217 3.953 4.170 -0.000 0.000 0.263 28 I C 2.004 178.180 176.117 0.098 0.000 1.230 28 I CA 1.231 62.517 61.300 -0.023 0.000 1.480 28 I CB -0.386 37.525 38.000 -0.148 0.000 1.095 28 I HN 0.447 nan 8.210 nan 0.000 0.455 29 E N 1.470 121.786 120.200 0.194 0.000 2.113 29 E HA -0.268 4.082 4.350 -0.000 0.000 0.210 29 E C -0.615 176.080 176.600 0.158 0.000 1.040 29 E CA 2.658 59.222 56.400 0.274 0.000 0.847 29 E CB -1.151 28.705 29.700 0.261 0.000 0.755 29 E HN 0.385 nan 8.360 nan 0.000 0.459 30 P HA -0.157 nan 4.420 nan 0.000 0.216 30 P C 0.779 178.065 177.300 -0.024 0.000 1.153 30 P CA 1.515 64.628 63.100 0.022 0.000 0.848 30 P CB -0.259 31.405 31.700 -0.060 0.000 0.787 31 Y N -0.501 119.773 120.300 -0.044 0.000 2.439 31 Y HA -0.019 4.531 4.550 -0.000 0.000 0.292 31 Y C 1.317 177.160 175.900 -0.097 0.000 1.130 31 Y CA 0.210 58.272 58.100 -0.063 0.000 1.254 31 Y CB -0.889 37.529 38.460 -0.070 0.000 1.000 31 Y HN -0.305 nan 8.280 nan 0.000 0.554 32 V N 4.191 124.109 119.914 0.006 0.000 2.242 32 V HA 0.039 4.159 4.120 -0.000 0.000 0.242 32 V C 0.129 176.199 176.094 -0.041 0.000 1.240 32 V CA 0.002 62.239 62.300 -0.104 0.000 1.211 32 V CB -1.442 30.204 31.823 -0.295 0.000 1.338 32 V HN 0.215 nan 8.190 nan 0.000 0.499 33 K N 4.354 124.738 120.400 -0.026 0.000 2.466 33 K HA 0.729 5.049 4.320 -0.000 0.000 0.260 33 K C -3.251 173.340 176.600 -0.014 0.000 1.011 33 K CA -2.385 53.894 56.287 -0.014 0.000 0.871 33 K CB 1.998 34.488 32.500 -0.017 0.000 1.404 33 K HN 0.022 nan 8.250 nan 0.000 0.450 34 P HA 0.036 nan 4.420 nan 0.000 0.265 34 P C 0.402 177.698 177.300 -0.008 0.000 1.193 34 P CA 1.227 64.323 63.100 -0.007 0.000 0.765 34 P CB 0.384 32.083 31.700 -0.002 0.000 0.823 35 G N 0.889 109.685 108.800 -0.007 0.000 2.141 35 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.231 35 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.231 35 G C -0.017 174.880 174.900 -0.006 0.000 0.984 35 G CA 0.020 45.117 45.100 -0.006 0.000 0.660 35 G HN 0.668 nan 8.290 nan 0.000 0.525 36 V N -0.757 119.151 119.914 -0.010 0.000 2.713 36 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 36 V C 0.567 176.650 176.094 -0.019 0.000 1.052 36 V CA -0.188 62.105 62.300 -0.011 0.000 0.967 36 V CB 1.758 33.572 31.823 -0.015 0.000 1.019 36 V HN 1.366 nan 8.190 nan 0.000 0.459 37 S N 1.198 116.887 115.700 -0.018 0.000 2.475 37 S HA 0.254 4.723 4.470 -0.000 0.000 0.281 37 S C 1.260 175.840 174.600 -0.034 0.000 1.198 37 S CA 0.195 58.382 58.200 -0.022 0.000 1.063 37 S CB 0.977 64.166 63.200 -0.018 0.000 0.972 37 S HN 1.416 nan 8.310 nan 0.000 0.486 38 T N 1.550 116.083 114.554 -0.035 0.000 2.778 38 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 38 T C 1.953 176.626 174.700 -0.045 0.000 1.050 38 T CA 1.482 63.555 62.100 -0.044 0.000 1.137 38 T CB -1.317 67.532 68.868 -0.032 0.000 0.860 38 T HN 0.820 nan 8.240 nan 0.000 0.468 39 G N 1.007 109.784 108.800 -0.038 0.000 2.459 39 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 39 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 39 G C 1.458 176.332 174.900 -0.043 0.000 1.183 39 G CA 0.960 46.036 45.100 -0.040 0.000 0.776 39 G HN 0.651 nan 8.290 nan 0.000 0.552 40 E N -0.086 120.092 120.200 -0.037 0.000 2.077 40 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 40 E C 2.642 179.206 176.600 -0.061 0.000 0.989 40 E CA 0.529 56.907 56.400 -0.037 0.000 0.800 40 E CB -0.195 29.496 29.700 -0.016 0.000 0.746 40 E HN 0.450 nan 8.360 nan 0.000 0.452 41 L N 0.716 121.897 121.223 -0.069 0.000 2.021 41 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 41 L C 2.427 179.234 176.870 -0.105 0.000 1.074 41 L CA 1.949 56.726 54.840 -0.106 0.000 0.760 41 L CB -0.571 41.418 42.059 -0.117 0.000 0.889 41 L HN 0.279 nan 8.230 nan 0.000 0.433 42 D N -0.818 119.537 120.400 -0.075 0.000 2.144 42 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 42 D C 2.365 178.628 176.300 -0.061 0.000 0.984 42 D CA 0.968 54.931 54.000 -0.061 0.000 0.834 42 D CB 0.192 40.966 40.800 -0.042 0.000 0.955 42 D HN -0.077 nan 8.370 nan 0.000 0.465 43 R N -0.194 120.269 120.500 -0.062 0.000 2.070 43 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 43 R C 2.521 178.779 176.300 -0.070 0.000 1.138 43 R CA 1.436 57.503 56.100 -0.055 0.000 0.936 43 R CB -1.282 28.993 30.300 -0.043 0.000 0.839 43 R HN 0.464 nan 8.270 nan 0.000 0.429 44 I N 0.202 120.704 120.570 -0.113 0.000 2.181 44 I HA -0.427 3.743 4.170 -0.000 0.000 0.247 44 I C 2.699 178.745 176.117 -0.117 0.000 1.081 44 I CA 2.019 63.215 61.300 -0.173 0.000 1.340 44 I CB -0.443 37.354 38.000 -0.339 0.000 1.036 44 I HN 0.401 nan 8.210 nan 0.000 0.417 45 C N -0.109 119.124 119.300 -0.112 0.000 2.453 45 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 45 C C 2.668 177.662 174.990 0.006 0.000 1.262 45 C CA 1.021 59.998 59.018 -0.070 0.000 1.718 45 C CB -1.513 26.176 27.740 -0.084 0.000 2.031 45 C HN 0.578 nan 8.230 nan 0.000 0.480 46 N N 0.851 119.544 118.700 -0.012 0.000 2.223 46 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 46 N C 0.975 176.492 175.510 0.011 0.000 1.016 46 N CA 1.349 54.400 53.050 0.002 0.000 0.863 46 N CB -0.191 38.289 38.487 -0.012 0.000 0.983 46 N HN 0.484 nan 8.380 nan 0.000 0.429 47 D N -0.051 120.353 120.400 0.005 0.000 2.084 47 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 47 D C 1.624 177.925 176.300 0.001 0.000 0.985 47 D CA 0.830 54.827 54.000 -0.005 0.000 0.826 47 D CB -0.702 40.087 40.800 -0.018 0.000 0.978 47 D HN 0.319 nan 8.370 nan 0.000 0.456 48 Y N 1.724 121.970 120.300 -0.090 0.000 2.070 48 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 48 Y C 2.584 178.434 175.900 -0.083 0.000 1.148 48 Y CA 1.383 59.429 58.100 -0.091 0.000 1.125 48 Y CB -0.619 37.779 38.460 -0.103 0.000 0.975 48 Y HN -0.154 nan 8.280 nan 0.000 0.492 49 I N -1.442 119.275 120.570 0.246 0.000 2.315 49 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 49 I C 2.177 178.302 176.117 0.013 0.000 1.125 49 I CA 1.269 62.649 61.300 0.134 0.000 1.392 49 I CB -1.465 36.576 38.000 0.069 0.000 1.065 49 I HN 0.337 nan 8.210 nan 0.000 0.424 50 V N -0.336 119.571 119.914 -0.012 0.000 2.672 50 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 50 V C 2.151 178.211 176.094 -0.056 0.000 1.059 50 V CA 1.115 63.401 62.300 -0.024 0.000 1.081 50 V CB -0.530 31.288 31.823 -0.009 0.000 0.752 50 V HN 0.406 nan 8.190 nan 0.000 0.472 51 N N 0.381 119.020 118.700 -0.102 0.000 2.124 51 N HA -0.079 4.661 4.740 -0.000 0.000 0.189 51 N C 1.828 177.194 175.510 -0.241 0.000 1.050 51 N CA 1.341 54.317 53.050 -0.124 0.000 0.848 51 N CB -0.247 38.166 38.487 -0.124 0.000 1.027 51 N HN 0.404 nan 8.380 nan 0.000 0.435 52 E N 1.118 121.082 120.200 -0.393 0.000 2.028 52 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 52 E C 1.883 178.074 176.600 -0.683 0.000 0.984 52 E CA 0.746 56.800 56.400 -0.577 0.000 0.800 52 E CB -0.212 28.970 29.700 -0.863 0.000 0.758 52 E HN 0.442 nan 8.360 nan 0.000 0.448 53 Q N -0.398 119.091 119.800 -0.519 0.000 2.297 53 Q HA -0.100 4.239 4.340 -0.000 0.000 0.204 53 Q C -0.184 175.694 176.000 -0.204 0.000 0.962 53 Q CA 0.611 56.226 55.803 -0.314 0.000 0.879 53 Q CB -0.118 28.584 28.738 -0.060 0.000 0.947 53 Q HN 0.500 nan 8.270 nan 0.000 0.462 54 H N -2.870 116.158 119.070 -0.070 0.000 2.992 54 H HA -0.185 4.371 4.556 -0.000 0.000 0.266 54 H C -0.359 174.950 175.328 -0.031 0.000 1.200 54 H CA -0.050 55.970 56.048 -0.046 0.000 1.135 54 H CB -1.500 28.238 29.762 -0.039 0.000 1.282 54 H HN 0.347 nan 8.280 nan 0.000 0.351 55 A N -0.082 122.769 122.820 0.051 0.000 2.437 55 A HA 0.837 5.157 4.320 -0.000 0.000 0.292 55 A C -0.494 177.090 177.584 0.000 0.000 1.173 55 A CA -0.132 51.920 52.037 0.024 0.000 0.785 55 A CB 2.047 21.054 19.000 0.012 0.000 1.351 55 A HN 0.134 nan 8.150 nan 0.000 0.431 56 V N -0.208 119.690 119.914 -0.028 0.000 2.994 56 V HA 0.718 4.838 4.120 -0.000 0.000 0.318 56 V C 0.234 176.287 176.094 -0.069 0.000 1.085 56 V CA -0.081 62.196 62.300 -0.039 0.000 0.998 56 V CB 2.151 33.954 31.823 -0.033 0.000 1.063 56 V HN 1.162 nan 8.190 nan 0.000 0.447 57 S N 3.225 118.893 115.700 -0.054 0.000 2.437 57 S HA 0.597 5.067 4.470 -0.000 0.000 0.305 57 S C 0.776 175.330 174.600 -0.076 0.000 1.109 57 S CA 0.038 58.193 58.200 -0.074 0.000 1.099 57 S CB 1.461 64.639 63.200 -0.036 0.000 1.004 57 S HN 1.175 nan 8.310 nan 0.000 0.475 58 A N 3.767 126.484 122.820 -0.172 0.000 2.167 58 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 58 A C 1.988 179.551 177.584 -0.036 0.000 1.151 58 A CA 0.521 52.462 52.037 -0.160 0.000 0.735 58 A CB -0.925 17.845 19.000 -0.383 0.000 0.802 58 A HN 0.895 nan 8.150 nan 0.000 0.467 59 C N -1.127 118.150 119.300 -0.038 0.000 2.486 59 C HA 0.135 4.595 4.460 -0.000 0.000 0.279 59 C C 1.091 176.222 174.990 0.235 0.000 1.302 59 C CA -0.282 58.767 59.018 0.051 0.000 1.720 59 C CB -1.221 26.488 27.740 -0.052 0.000 2.030 59 C HN 0.539 nan 8.230 nan 0.000 0.490 60 L N 1.793 123.127 121.223 0.184 0.000 2.700 60 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 60 L C 1.391 178.375 176.870 0.189 0.000 1.176 60 L CA 1.398 56.340 54.840 0.170 0.000 0.961 60 L CB -0.740 41.370 42.059 0.085 0.000 1.249 60 L HN 0.631 nan 8.230 nan 0.000 0.487 61 G N 3.772 112.685 108.800 0.189 0.000 2.245 61 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 61 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 61 G C 0.307 175.365 174.900 0.263 0.000 0.985 61 G CA 0.391 45.601 45.100 0.183 0.000 0.625 61 G HN 0.731 nan 8.290 nan 0.000 0.536 62 Y N 2.579 123.002 120.300 0.205 0.000 2.770 62 Y HA 0.294 4.844 4.550 -0.000 0.000 0.342 62 Y C 1.458 177.551 175.900 0.322 0.000 1.221 62 Y CA 0.775 58.994 58.100 0.198 0.000 1.560 62 Y CB -0.228 38.315 38.460 0.139 0.000 1.213 62 Y HN 0.477 nan 8.280 nan 0.000 0.525 63 H N 2.847 121.804 119.070 -0.188 0.000 2.921 63 H HA -0.205 4.351 4.556 -0.000 0.000 0.281 63 H C 1.363 176.853 175.328 0.270 0.000 1.165 63 H CA 1.049 57.074 56.048 -0.038 0.000 1.151 63 H CB -1.535 28.167 29.762 -0.101 0.000 1.311 63 H HN 1.073 nan 8.280 nan 0.000 0.361 64 G N -1.765 107.250 108.800 0.359 0.000 2.141 64 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.231 64 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.231 64 G C 0.055 175.150 174.900 0.325 0.000 0.984 64 G CA -0.032 45.266 45.100 0.331 0.000 0.660 64 G HN 0.622 nan 8.290 nan 0.000 0.525 65 Y N 2.118 122.471 120.300 0.088 0.000 2.620 65 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 65 Y C -0.480 175.296 175.900 -0.207 0.000 1.186 65 Y CA -0.495 57.366 58.100 -0.398 0.000 1.467 65 Y CB 1.201 39.358 38.460 -0.505 0.000 1.262 65 Y HN 0.075 nan 8.280 nan 0.000 0.550 66 P HA -0.032 nan 4.420 nan 0.000 0.222 66 P C -0.208 176.869 177.300 -0.372 0.000 1.157 66 P CA 1.073 63.907 63.100 -0.442 0.000 0.816 66 P CB 0.561 31.992 31.700 -0.449 0.000 0.813 67 K N -0.698 119.333 120.400 -0.615 0.000 2.209 67 K HA 0.320 4.640 4.320 -0.000 0.000 0.238 67 K C 1.285 177.933 176.600 0.081 0.000 1.028 67 K CA -0.460 55.697 56.287 -0.216 0.000 0.935 67 K CB 0.263 32.653 32.500 -0.184 0.000 1.162 67 K HN -0.234 nan 8.250 nan 0.000 0.485 68 S N -0.536 115.208 115.700 0.074 0.000 2.456 68 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 68 S C 0.506 175.146 174.600 0.067 0.000 1.035 68 S CA 0.103 58.343 58.200 0.067 0.000 0.940 68 S CB 0.255 63.464 63.200 0.015 0.000 0.799 68 S HN 0.424 nan 8.310 nan 0.000 0.508 69 V N -1.727 118.241 119.914 0.090 0.000 3.181 69 V HA 0.680 4.800 4.120 -0.000 0.000 0.308 69 V C -0.968 175.184 176.094 0.096 0.000 1.214 69 V CA -1.541 60.784 62.300 0.043 0.000 1.053 69 V CB 1.131 32.954 31.823 -0.000 0.000 1.069 69 V HN 0.155 nan 8.190 nan 0.000 0.441 70 C N 1.481 120.799 119.300 0.030 0.000 2.366 70 C HA 0.863 5.323 4.460 -0.000 0.000 0.345 70 C C -0.072 174.943 174.990 0.041 0.000 1.209 70 C CA -0.514 58.546 59.018 0.070 0.000 2.050 70 C CB -0.061 27.707 27.740 0.047 0.000 2.359 70 C HN 0.791 nan 8.230 nan 0.000 0.527 71 I N 2.241 122.842 120.570 0.050 0.000 2.531 71 I HA 0.220 4.390 4.170 -0.000 0.000 0.283 71 I C -0.421 175.708 176.117 0.019 0.000 1.083 71 I CA 0.166 61.473 61.300 0.012 0.000 1.071 71 I CB 1.430 39.421 38.000 -0.015 0.000 1.210 71 I HN 0.675 nan 8.210 nan 0.000 0.450 72 S N 6.914 122.617 115.700 0.005 0.000 2.528 72 S HA 0.536 5.006 4.470 -0.000 0.000 0.303 72 S C -0.043 174.549 174.600 -0.012 0.000 1.123 72 S CA -0.537 57.662 58.200 -0.002 0.000 1.138 72 S CB 0.455 63.644 63.200 -0.019 0.000 0.984 72 S HN 0.397 nan 8.310 nan 0.000 0.474 73 I N 4.053 124.620 120.570 -0.005 0.000 2.471 73 I HA 0.051 4.221 4.170 -0.000 0.000 0.286 73 I C 1.072 177.185 176.117 -0.007 0.000 1.079 73 I CA -0.127 61.169 61.300 -0.007 0.000 1.398 73 I CB 0.080 38.078 38.000 -0.003 0.000 1.403 73 I HN 0.669 nan 8.210 nan 0.000 0.530 74 N N 5.322 124.016 118.700 -0.011 0.000 2.158 74 N HA -0.354 4.386 4.740 -0.000 0.000 0.156 74 N C 1.061 176.558 175.510 -0.021 0.000 0.401 74 N CA 2.584 55.626 53.050 -0.014 0.000 1.448 74 N CB -0.666 37.818 38.487 -0.005 0.000 1.330 74 N HN 0.787 nan 8.380 nan 0.000 0.408 75 E N 1.659 121.851 120.200 -0.012 0.000 2.478 75 E HA 0.297 4.647 4.350 -0.000 0.000 0.194 75 E C 0.447 177.042 176.600 -0.008 0.000 1.045 75 E CA 0.079 56.472 56.400 -0.012 0.000 0.868 75 E CB 0.073 29.771 29.700 -0.003 0.000 0.885 75 E HN 0.298 nan 8.360 nan 0.000 0.505 76 V N 1.943 121.854 119.914 -0.004 0.000 2.585 76 V HA -0.062 4.058 4.120 -0.000 0.000 0.296 76 V C 1.312 177.390 176.094 -0.026 0.000 1.035 76 V CA -0.086 62.214 62.300 -0.001 0.000 1.084 76 V CB 1.441 33.272 31.823 0.012 0.000 0.953 76 V HN 0.104 nan 8.190 nan 0.000 0.483 77 V N 3.295 123.185 119.914 -0.039 0.000 2.374 77 V HA 0.008 4.128 4.120 -0.000 0.000 0.241 77 V C 0.753 176.755 176.094 -0.153 0.000 1.034 77 V CA 1.101 63.354 62.300 -0.078 0.000 1.037 77 V CB 0.195 31.985 31.823 -0.055 0.000 0.682 77 V HN 0.919 nan 8.190 nan 0.000 0.463 78 C N -2.349 116.824 119.300 -0.211 0.000 3.318 78 C HA 0.461 4.921 4.460 -0.000 0.000 0.329 78 C C 0.843 175.761 174.990 -0.121 0.000 1.449 78 C CA -0.534 58.261 59.018 -0.372 0.000 1.397 78 C CB 1.099 28.247 27.740 -0.987 0.000 1.810 78 C HN 0.775 nan 8.230 nan 0.000 0.449 79 H N -0.480 118.604 119.070 0.023 0.000 2.767 79 H HA -0.208 4.348 4.556 -0.000 0.000 0.309 79 H C 1.113 176.574 175.328 0.221 0.000 1.061 79 H CA 0.227 56.371 56.048 0.161 0.000 1.166 79 H CB -1.100 28.904 29.762 0.402 0.000 1.363 79 H HN 0.858 nan 8.280 nan 0.000 0.376 80 G N 0.898 109.831 108.800 0.222 0.000 2.321 80 G HA2 0.276 4.236 3.960 -0.000 0.000 0.237 80 G HA3 0.276 4.236 3.960 -0.000 0.000 0.237 80 G C 0.286 175.287 174.900 0.168 0.000 1.282 80 G CA -0.280 44.917 45.100 0.161 0.000 0.886 80 G HN 0.357 nan 8.290 nan 0.000 0.528 81 I N 4.112 124.750 120.570 0.113 0.000 2.312 81 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 81 I C -1.844 174.268 176.117 -0.007 0.000 1.008 81 I CA -2.064 59.250 61.300 0.022 0.000 1.226 81 I CB 1.834 39.802 38.000 -0.054 0.000 1.371 81 I HN 0.280 nan 8.210 nan 0.000 0.468 82 P HA -0.032 nan 4.420 nan 0.000 0.256 82 P C -0.621 176.653 177.300 -0.043 0.000 1.189 82 P CA 0.264 63.347 63.100 -0.029 0.000 0.808 82 P CB 0.252 31.932 31.700 -0.035 0.000 0.793 83 D N 2.433 122.816 120.400 -0.028 0.000 2.175 83 D HA 0.061 4.700 4.640 -0.000 0.000 0.248 83 D C 0.650 176.935 176.300 -0.025 0.000 1.047 83 D CA -0.407 53.577 54.000 -0.027 0.000 0.883 83 D CB 0.896 41.688 40.800 -0.014 0.000 1.180 83 D HN 0.065 nan 8.370 nan 0.000 0.438 84 D N 2.085 122.469 120.400 -0.026 0.000 2.384 84 D HA -0.019 4.621 4.640 -0.000 0.000 0.222 84 D C 0.845 177.136 176.300 -0.015 0.000 0.976 84 D CA 0.552 54.539 54.000 -0.022 0.000 0.915 84 D CB 0.288 41.075 40.800 -0.020 0.000 0.896 84 D HN 0.448 nan 8.370 nan 0.000 0.523 85 A N -1.031 121.781 122.820 -0.013 0.000 2.456 85 A HA 0.067 4.387 4.320 -0.000 0.000 0.237 85 A C 0.971 178.551 177.584 -0.007 0.000 1.217 85 A CA -0.242 51.790 52.037 -0.008 0.000 0.962 85 A CB 0.580 19.576 19.000 -0.006 0.000 1.079 85 A HN -0.055 nan 8.150 nan 0.000 0.536 86 K N 0.668 121.063 120.400 -0.009 0.000 2.276 86 K HA 0.572 4.892 4.320 -0.000 0.000 0.285 86 K C -0.701 175.893 176.600 -0.010 0.000 1.062 86 K CA -0.031 56.252 56.287 -0.007 0.000 0.918 86 K CB 0.366 32.864 32.500 -0.003 0.000 1.055 86 K HN 0.326 nan 8.250 nan 0.000 0.477 87 L N 2.203 123.422 121.223 -0.008 0.000 2.352 87 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 87 L C 0.916 177.780 176.870 -0.010 0.000 1.034 87 L CA -0.975 53.859 54.840 -0.010 0.000 0.806 87 L CB 0.779 42.834 42.059 -0.007 0.000 1.244 87 L HN 0.864 nan 8.230 nan 0.000 0.447 88 L N 0.955 122.170 121.223 -0.013 0.000 2.313 88 L HA 0.571 4.911 4.340 -0.000 0.000 0.282 88 L C 0.878 177.745 176.870 -0.006 0.000 1.092 88 L CA 0.017 54.849 54.840 -0.013 0.000 0.831 88 L CB 0.022 nan 42.059 nan 0.000 1.159 88 L HN 0.815 nan 8.230 nan 0.000 0.442 89 K N 1.685 122.084 120.400 -0.003 0.000 2.613 89 K HA 0.345 4.665 4.320 -0.000 0.000 0.186 89 K C -0.202 176.401 176.600 0.004 0.000 1.126 89 K CA 1.233 57.521 56.287 0.001 0.000 1.230 89 K CB 0.054 32.556 32.500 0.003 0.000 1.713 89 K HN 1.035 nan 8.250 nan 0.000 0.491 90 D N -2.786 117.618 120.400 0.007 0.000 2.871 90 D HA 0.433 5.073 4.640 -0.000 0.000 0.209 90 D C -0.322 175.986 176.300 0.013 0.000 1.292 90 D CA 0.696 54.703 54.000 0.011 0.000 0.869 90 D CB 1.393 42.199 40.800 0.009 0.000 1.663 90 D HN 0.796 nan 8.370 nan 0.000 0.557 91 G N 1.815 110.626 108.800 0.018 0.000 2.132 91 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.234 91 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.234 91 G C -0.386 174.524 174.900 0.017 0.000 0.989 91 G CA -0.356 44.755 45.100 0.019 0.000 0.676 91 G HN 0.446 nan 8.290 nan 0.000 0.522 92 D N 0.477 120.887 120.400 0.017 0.000 2.225 92 D HA 0.568 5.208 4.640 -0.000 0.000 0.248 92 D C 0.953 177.266 176.300 0.021 0.000 1.096 92 D CA -0.046 53.961 54.000 0.013 0.000 0.863 92 D CB 1.050 41.854 40.800 0.007 0.000 1.156 92 D HN 0.650 nan 8.370 nan 0.000 0.450 93 I N 0.195 120.773 120.570 0.014 0.000 2.495 93 I HA 0.425 4.595 4.170 -0.000 0.000 0.277 93 I C -0.545 175.578 176.117 0.009 0.000 1.045 93 I CA -1.029 60.281 61.300 0.018 0.000 1.135 93 I CB 1.520 39.522 38.000 0.004 0.000 1.241 93 I HN -0.045 nan 8.210 nan 0.000 0.469 94 V N 5.978 125.913 119.914 0.036 0.000 2.612 94 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 94 V C -0.528 175.606 176.094 0.067 0.000 1.046 94 V CA -0.324 61.993 62.300 0.028 0.000 0.946 94 V CB 1.850 33.672 31.823 -0.001 0.000 1.003 94 V HN 0.927 nan 8.190 nan 0.000 0.459 95 N N 5.315 124.022 118.700 0.012 0.000 2.362 95 N HA 0.460 5.200 4.740 -0.000 0.000 0.298 95 N C -1.364 174.168 175.510 0.037 0.000 1.048 95 N CA -0.520 52.526 53.050 -0.007 0.000 0.858 95 N CB 1.674 40.105 38.487 -0.093 0.000 1.218 95 N HN 0.671 nan 8.380 nan 0.000 0.488 96 I N 2.031 122.665 120.570 0.105 0.000 2.410 96 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 96 I C -0.584 175.558 176.117 0.041 0.000 1.009 96 I CA -0.794 60.546 61.300 0.067 0.000 1.111 96 I CB 1.668 39.715 38.000 0.078 0.000 1.262 96 I HN 0.401 nan 8.210 nan 0.000 0.443 97 D N 6.715 127.122 120.400 0.011 0.000 2.280 97 D HA 0.428 5.067 4.640 -0.000 0.000 0.236 97 D C -0.883 175.420 176.300 0.004 0.000 1.082 97 D CA -0.158 53.847 54.000 0.009 0.000 0.834 97 D CB 1.825 42.639 40.800 0.023 0.000 1.100 97 D HN 0.093 nan 8.370 nan 0.000 0.486 98 V N 3.012 122.927 119.914 0.002 0.000 2.769 98 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 98 V C 0.005 176.082 176.094 -0.029 0.000 1.058 98 V CA -0.503 61.786 62.300 -0.018 0.000 0.952 98 V CB 2.240 34.051 31.823 -0.019 0.000 1.019 98 V HN 0.711 nan 8.190 nan 0.000 0.445 99 T N 2.361 116.865 114.554 -0.083 0.000 3.395 99 T HA 0.528 4.878 4.350 -0.000 0.000 0.330 99 T C -1.081 173.495 174.700 -0.206 0.000 1.076 99 T CA -0.368 61.629 62.100 -0.172 0.000 1.070 99 T CB 1.569 70.215 68.868 -0.370 0.000 1.119 99 T HN 0.366 nan 8.240 nan 0.000 0.462 100 V N 3.968 123.780 119.914 -0.171 0.000 2.876 100 V HA 0.665 4.785 4.120 -0.000 0.000 0.312 100 V C -0.893 175.051 176.094 -0.249 0.000 1.085 100 V CA -0.970 61.231 62.300 -0.164 0.000 0.945 100 V CB 2.097 33.875 31.823 -0.075 0.000 1.017 100 V HN 0.819 nan 8.190 nan 0.000 0.428 101 I N 3.521 123.921 120.570 -0.283 0.000 2.433 101 I HA 0.655 4.824 4.170 -0.000 0.000 0.292 101 I C -0.531 175.498 176.117 -0.147 0.000 1.001 101 I CA -0.590 60.501 61.300 -0.349 0.000 1.119 101 I CB 1.747 39.462 38.000 -0.475 0.000 1.289 101 I HN 0.434 nan 8.210 nan 0.000 0.438 102 K N 4.597 124.950 120.400 -0.079 0.000 2.615 102 K HA 0.309 4.629 4.320 -0.000 0.000 0.249 102 K C -1.296 175.336 176.600 0.053 0.000 0.977 102 K CA -0.427 55.860 56.287 -0.001 0.000 0.833 102 K CB 0.938 33.453 32.500 0.026 0.000 1.208 102 K HN 0.624 nan 8.250 nan 0.000 0.443 103 D N 3.323 123.749 120.400 0.043 0.000 2.723 103 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 103 D C 0.747 177.105 176.300 0.098 0.000 1.138 103 D CA 1.913 55.963 54.000 0.083 0.000 0.676 103 D CB -1.404 39.464 40.800 0.113 0.000 1.069 103 D HN 1.030 nan 8.370 nan 0.000 0.430 104 G N -1.638 107.147 108.800 -0.025 0.000 2.299 104 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.237 104 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.237 104 G C 0.196 174.920 174.900 -0.293 0.000 1.027 104 G CA 0.183 45.172 45.100 -0.184 0.000 0.619 104 G HN 0.405 nan 8.290 nan 0.000 0.513 105 F N 1.257 121.211 119.950 0.006 0.000 2.425 105 F HA 0.759 5.286 4.527 -0.000 0.000 0.331 105 F C 0.837 176.616 175.800 -0.035 0.000 1.085 105 F CA -0.846 57.200 58.000 0.077 0.000 1.028 105 F CB 1.262 40.298 39.000 0.061 0.000 1.177 105 F HN 0.066 nan 8.300 nan 0.000 0.487 106 H N -0.144 119.030 119.070 0.174 0.000 2.496 106 H HA 0.640 5.195 4.556 -0.000 0.000 0.342 106 H C 0.167 175.526 175.328 0.051 0.000 1.170 106 H CA -0.836 55.236 56.048 0.040 0.000 1.274 106 H CB 1.353 31.107 29.762 -0.014 0.000 1.538 106 H HN 0.728 nan 8.280 nan 0.000 0.542 107 G N 0.738 109.599 108.800 0.103 0.000 2.683 107 G HA2 0.404 4.364 3.960 -0.000 0.000 0.299 107 G HA3 0.404 4.364 3.960 -0.000 0.000 0.299 107 G C -1.403 173.526 174.900 0.049 0.000 1.432 107 G CA -0.458 44.684 45.100 0.070 0.000 0.978 107 G HN 0.576 nan 8.290 nan 0.000 0.513 108 D N 0.516 120.960 120.400 0.074 0.000 2.757 108 D HA 0.698 5.337 4.640 -0.000 0.000 0.249 108 D C -0.498 175.846 176.300 0.073 0.000 1.168 108 D CA -0.230 53.822 54.000 0.087 0.000 0.870 108 D CB 2.288 43.210 40.800 0.203 0.000 1.411 108 D HN 0.421 nan 8.370 nan 0.000 0.525 109 T N 0.926 115.505 114.554 0.042 0.000 2.840 109 T HA 0.674 5.024 4.350 -0.000 0.000 0.317 109 T C -1.821 172.861 174.700 -0.031 0.000 1.401 109 T CA -0.389 61.707 62.100 -0.006 0.000 1.028 109 T CB 1.009 69.873 68.868 -0.008 0.000 1.317 109 T HN 0.443 nan 8.240 nan 0.000 0.495 110 S N 2.291 117.938 115.700 -0.089 0.000 2.547 110 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 110 S C -1.734 172.756 174.600 -0.182 0.000 1.150 110 S CA -0.635 57.511 58.200 -0.091 0.000 0.850 110 S CB 2.037 65.200 63.200 -0.063 0.000 1.118 110 S HN 1.118 nan 8.310 nan 0.000 0.461 111 K N 1.097 121.343 120.400 -0.258 0.000 2.548 111 K HA 0.586 4.906 4.320 -0.000 0.000 0.282 111 K C -1.740 174.469 176.600 -0.652 0.000 1.006 111 K CA -0.891 55.040 56.287 -0.592 0.000 0.892 111 K CB 1.668 33.931 32.500 -0.394 0.000 1.499 111 K HN 0.591 nan 8.250 nan 0.000 0.433 112 M N 1.950 120.921 119.600 -1.048 0.000 2.264 112 M HA 0.449 4.929 4.480 -0.000 0.000 0.352 112 M C -1.454 174.611 176.300 -0.392 0.000 1.173 112 M CA -0.494 54.468 55.300 -0.564 0.000 1.075 112 M CB 0.428 32.665 32.600 -0.605 0.000 1.621 112 M HN 0.463 nan 8.290 nan 0.000 0.457 113 F N 3.712 123.584 119.950 -0.131 0.000 2.532 113 F HA 0.639 5.166 4.527 -0.000 0.000 0.321 113 F C -0.186 175.593 175.800 -0.037 0.000 1.089 113 F CA -0.953 57.014 58.000 -0.056 0.000 0.926 113 F CB 1.016 39.990 39.000 -0.043 0.000 1.168 113 F HN 0.332 nan 8.300 nan 0.000 0.459 114 I N 2.889 123.558 120.570 0.165 0.000 2.437 114 I HA 0.491 4.661 4.170 -0.000 0.000 0.298 114 I C -0.687 175.484 176.117 0.089 0.000 0.984 114 I CA -1.092 60.267 61.300 0.097 0.000 1.214 114 I CB 1.811 39.851 38.000 0.066 0.000 1.365 114 I HN 0.298 nan 8.210 nan 0.000 0.469 115 V N 4.828 124.776 119.914 0.058 0.000 2.547 115 V HA 0.534 4.654 4.120 -0.000 0.000 0.299 115 V C 1.001 177.113 176.094 0.031 0.000 1.040 115 V CA -0.046 62.280 62.300 0.042 0.000 0.913 115 V CB 1.575 33.413 31.823 0.025 0.000 0.992 115 V HN 1.039 nan 8.190 nan 0.000 0.449 116 G N 3.765 112.581 108.800 0.026 0.000 2.425 116 G HA2 0.083 4.043 3.960 -0.000 0.000 0.290 116 G HA3 0.083 4.043 3.960 -0.000 0.000 0.290 116 G C 0.519 175.431 174.900 0.020 0.000 0.863 116 G CA 1.685 46.797 45.100 0.019 0.000 1.047 116 G HN 2.350 nan 8.290 nan 0.000 0.495 117 K N -1.720 118.695 120.400 0.024 0.000 3.186 117 K HA 0.181 4.501 4.320 -0.000 0.000 0.992 117 K C -1.026 175.589 176.600 0.024 0.000 1.173 117 K CA 0.297 56.598 56.287 0.023 0.000 1.156 117 K CB -2.482 30.028 32.500 0.018 0.000 3.174 117 K HN 0.908 nan 8.250 nan 0.000 0.166 118 P HA 0.304 nan 4.420 nan 0.000 0.271 118 P C 0.857 178.173 177.300 0.027 0.000 1.197 118 P CA 0.979 64.097 63.100 0.030 0.000 0.777 118 P CB 0.430 32.150 31.700 0.033 0.000 0.827 119 T N -0.477 114.094 114.554 0.028 0.000 2.927 119 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 119 T C 1.414 176.134 174.700 0.033 0.000 0.998 119 T CA -0.687 61.430 62.100 0.028 0.000 1.019 119 T CB 0.403 69.287 68.868 0.026 0.000 1.061 119 T HN 0.061 nan 8.240 nan 0.000 0.518 120 I N 0.853 121.443 120.570 0.034 0.000 2.270 120 I HA -0.046 4.123 4.170 -0.000 0.000 0.239 120 I C 2.753 178.902 176.117 0.053 0.000 1.080 120 I CA 0.538 61.862 61.300 0.040 0.000 1.383 120 I CB -0.725 37.295 38.000 0.034 0.000 1.097 120 I HN 0.860 nan 8.210 nan 0.000 0.420 121 M N 1.438 121.073 119.600 0.058 0.000 2.143 121 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 121 M C 2.173 178.514 176.300 0.068 0.000 1.071 121 M CA 2.031 57.380 55.300 0.082 0.000 1.088 121 M CB -2.008 30.636 32.600 0.074 0.000 1.360 121 M HN 0.403 nan 8.290 nan 0.000 0.404 122 G N -0.654 108.173 108.800 0.043 0.000 2.701 122 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.215 122 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.215 122 G C 1.381 176.306 174.900 0.042 0.000 1.297 122 G CA 2.652 47.770 45.100 0.030 0.000 0.807 122 G HN 0.558 nan 8.290 nan 0.000 0.608 123 E N 0.422 120.651 120.200 0.049 0.000 2.169 123 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 123 E C 2.377 179.020 176.600 0.072 0.000 1.016 123 E CA 2.028 58.462 56.400 0.056 0.000 0.817 123 E CB -0.577 29.152 29.700 0.049 0.000 0.736 123 E HN 0.588 nan 8.360 nan 0.000 0.462 124 R N -0.884 119.670 120.500 0.089 0.000 2.088 124 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 124 R C 2.556 178.956 176.300 0.167 0.000 1.136 124 R CA 1.758 57.936 56.100 0.131 0.000 0.926 124 R CB -0.577 29.830 30.300 0.178 0.000 0.837 124 R HN 0.456 nan 8.270 nan 0.000 0.429 125 L N 1.029 122.336 121.223 0.139 0.000 1.963 125 L HA -0.317 4.023 4.340 -0.000 0.000 0.220 125 L C 2.373 179.258 176.870 0.026 0.000 1.076 125 L CA 2.091 56.918 54.840 -0.022 0.000 0.772 125 L CB -1.097 40.848 42.059 -0.190 0.000 0.892 125 L HN 0.386 nan 8.230 nan 0.000 0.435 126 C N -0.282 119.048 119.300 0.051 0.000 2.349 126 C HA -0.274 4.185 4.460 -0.000 0.000 0.274 126 C C 2.946 178.012 174.990 0.126 0.000 1.178 126 C CA 1.668 60.769 59.018 0.137 0.000 1.769 126 C CB -1.177 26.641 27.740 0.130 0.000 2.047 126 C HN 0.638 nan 8.230 nan 0.000 0.448 127 R N 0.246 120.792 120.500 0.077 0.000 2.091 127 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 127 R C 1.971 178.303 176.300 0.052 0.000 1.136 127 R CA 1.719 57.839 56.100 0.032 0.000 0.959 127 R CB -0.255 30.079 30.300 0.056 0.000 0.856 127 R HN 0.393 nan 8.270 nan 0.000 0.437 128 I N 0.818 121.470 120.570 0.137 0.000 2.315 128 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 128 I C 2.142 178.394 176.117 0.225 0.000 1.117 128 I CA 1.427 62.869 61.300 0.238 0.000 1.404 128 I CB -1.404 36.780 38.000 0.307 0.000 1.071 128 I HN 0.223 nan 8.210 nan 0.000 0.419 129 T N 0.143 114.765 114.554 0.113 0.000 2.708 129 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 129 T C 1.852 176.501 174.700 -0.084 0.000 1.037 129 T CA 1.431 63.578 62.100 0.078 0.000 1.146 129 T CB -0.301 68.641 68.868 0.123 0.000 0.865 129 T HN 0.355 nan 8.240 nan 0.000 0.435 130 Q N 0.799 120.396 119.800 -0.338 0.000 2.061 130 Q HA -0.204 4.135 4.340 -0.000 0.000 0.204 130 Q C 2.266 177.906 176.000 -0.599 0.000 0.984 130 Q CA 1.708 57.012 55.803 -0.832 0.000 0.846 130 Q CB -0.087 27.952 28.738 -1.165 0.000 0.902 130 Q HN 0.607 nan 8.270 nan 0.000 0.421 131 E N -0.181 119.859 120.200 -0.267 0.000 2.077 131 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 131 E C 2.068 178.475 176.600 -0.321 0.000 0.989 131 E CA 1.474 57.765 56.400 -0.181 0.000 0.800 131 E CB -0.107 29.623 29.700 0.051 0.000 0.746 131 E HN 0.433 nan 8.360 nan 0.000 0.452 132 S N 0.814 116.408 115.700 -0.178 0.000 2.400 132 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 132 S C 2.048 176.572 174.600 -0.126 0.000 1.025 132 S CA 1.176 59.262 58.200 -0.190 0.000 0.993 132 S CB -0.252 63.065 63.200 0.194 0.000 0.808 132 S HN 0.275 nan 8.310 nan 0.000 0.478 133 L N 0.110 121.259 121.223 -0.124 0.000 2.072 133 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 133 L C 2.267 179.178 176.870 0.067 0.000 1.079 133 L CA 1.676 56.487 54.840 -0.049 0.000 0.752 133 L CB -1.176 40.830 42.059 -0.088 0.000 0.906 133 L HN 0.209 nan 8.230 nan 0.000 0.436 134 Y N 0.070 120.302 120.300 -0.113 0.000 2.181 134 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 134 Y C 2.655 178.492 175.900 -0.105 0.000 1.146 134 Y CA 1.228 59.269 58.100 -0.099 0.000 1.164 134 Y CB -0.924 37.462 38.460 -0.123 0.000 0.982 134 Y HN 0.276 nan 8.280 nan 0.000 0.515 135 L N -0.334 120.893 121.223 0.007 0.000 2.089 135 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 135 L C 2.237 179.088 176.870 -0.032 0.000 1.079 135 L CA 1.910 56.685 54.840 -0.108 0.000 0.758 135 L CB -0.346 41.498 42.059 -0.358 0.000 0.891 135 L HN 0.171 nan 8.230 nan 0.000 0.433 136 A N -0.700 122.128 122.820 0.012 0.000 2.021 136 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 136 A C 2.124 179.752 177.584 0.073 0.000 1.163 136 A CA 0.591 52.660 52.037 0.054 0.000 0.676 136 A CB -0.446 18.609 19.000 0.093 0.000 0.818 136 A HN 0.463 nan 8.150 nan 0.000 0.453 137 L N -0.439 120.831 121.223 0.077 0.000 2.013 137 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 137 L C 2.791 179.692 176.870 0.051 0.000 1.073 137 L CA 1.743 56.619 54.840 0.060 0.000 0.753 137 L CB -0.516 41.580 42.059 0.061 0.000 0.890 137 L HN 0.414 nan 8.230 nan 0.000 0.432 138 R N -0.546 119.984 120.500 0.050 0.000 2.148 138 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 138 R C 2.153 178.545 176.300 0.152 0.000 1.103 138 R CA 1.105 57.265 56.100 0.100 0.000 0.983 138 R CB -0.238 30.098 30.300 0.059 0.000 0.874 138 R HN 0.441 nan 8.270 nan 0.000 0.451 139 M N 0.565 120.205 119.600 0.067 0.000 2.349 139 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 139 M C 0.604 176.880 176.300 -0.040 0.000 1.076 139 M CA 0.564 55.871 55.300 0.011 0.000 1.126 139 M CB 0.145 32.753 32.600 0.013 0.000 1.392 139 M HN -0.186 nan 8.290 nan 0.000 0.440 140 V N 4.171 124.098 119.914 0.022 0.000 2.452 140 V HA -0.073 4.047 4.120 -0.000 0.000 0.286 140 V C 0.166 176.235 176.094 -0.042 0.000 0.995 140 V CA 0.696 63.013 62.300 0.027 0.000 1.116 140 V CB -1.387 30.477 31.823 0.067 0.000 0.954 140 V HN 0.408 nan 8.190 nan 0.000 0.473 141 K N 5.776 126.132 120.400 -0.073 0.000 2.597 141 K HA 0.647 4.967 4.320 -0.000 0.000 0.282 141 K C -3.357 173.213 176.600 -0.050 0.000 0.975 141 K CA -1.916 54.307 56.287 -0.107 0.000 0.867 141 K CB 2.183 34.492 32.500 -0.319 0.000 1.465 141 K HN 0.175 nan 8.250 nan 0.000 0.417 142 P HA 0.136 nan 4.420 nan 0.000 0.272 142 P C 0.498 177.783 177.300 -0.024 0.000 1.223 142 P CA 1.107 64.202 63.100 -0.009 0.000 0.784 142 P CB 0.819 32.520 31.700 0.001 0.000 0.923 143 G N 0.023 108.814 108.800 -0.015 0.000 2.199 143 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 143 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 143 G C 0.188 175.073 174.900 -0.025 0.000 0.982 143 G CA -0.094 44.995 45.100 -0.019 0.000 0.632 143 G HN 0.526 nan 8.290 nan 0.000 0.529 144 I N 1.549 122.101 120.570 -0.030 0.000 2.472 144 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 144 I C 0.831 176.931 176.117 -0.029 0.000 1.016 144 I CA -1.281 60.000 61.300 -0.032 0.000 1.348 144 I CB 1.444 39.420 38.000 -0.040 0.000 1.417 144 I HN 0.369 nan 8.210 nan 0.000 0.521 145 N N 3.213 121.895 118.700 -0.030 0.000 2.470 145 N HA 0.054 4.794 4.740 -0.000 0.000 0.268 145 N C 0.927 176.408 175.510 -0.048 0.000 1.136 145 N CA -0.352 52.675 53.050 -0.039 0.000 0.961 145 N CB 1.172 39.640 38.487 -0.032 0.000 1.067 145 N HN 0.703 nan 8.380 nan 0.000 0.468 146 L N 5.312 126.488 121.223 -0.079 0.000 2.270 146 L HA -0.157 4.183 4.340 -0.000 0.000 0.217 146 L C 2.375 179.187 176.870 -0.098 0.000 1.107 146 L CA 1.644 56.414 54.840 -0.117 0.000 0.772 146 L CB -0.372 41.563 42.059 -0.206 0.000 0.902 146 L HN 0.629 nan 8.230 nan 0.000 0.439 147 R N -0.226 120.228 120.500 -0.076 0.000 2.115 147 R HA -0.150 4.190 4.340 -0.000 0.000 0.226 147 R C 1.841 178.125 176.300 -0.026 0.000 1.100 147 R CA 1.543 57.608 56.100 -0.058 0.000 0.980 147 R CB -0.125 30.148 30.300 -0.045 0.000 0.875 147 R HN 0.605 nan 8.270 nan 0.000 0.445 148 E N -0.013 120.178 120.200 -0.015 0.000 2.418 148 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 148 E C 1.709 178.319 176.600 0.017 0.000 1.026 148 E CA 0.665 57.069 56.400 0.005 0.000 0.862 148 E CB 0.011 29.714 29.700 0.004 0.000 0.799 148 E HN 0.432 nan 8.360 nan 0.000 0.518 149 I N 1.251 121.826 120.570 0.008 0.000 2.286 149 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 149 I C 2.498 178.646 176.117 0.052 0.000 1.104 149 I CA 1.175 62.494 61.300 0.031 0.000 1.397 149 I CB -0.378 37.645 38.000 0.038 0.000 1.072 149 I HN 0.199 nan 8.210 nan 0.000 0.417 150 G N 0.443 109.255 108.800 0.020 0.000 2.402 150 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 150 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 150 G C 1.888 176.847 174.900 0.098 0.000 1.162 150 G CA 0.751 45.873 45.100 0.038 0.000 0.777 150 G HN 0.454 nan 8.290 nan 0.000 0.539 151 A N 1.452 124.318 122.820 0.078 0.000 1.892 151 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 151 A C 2.850 180.503 177.584 0.115 0.000 1.188 151 A CA 2.674 54.770 52.037 0.100 0.000 0.631 151 A CB -1.014 18.027 19.000 0.069 0.000 0.822 151 A HN 0.883 nan 8.150 nan 0.000 0.447 152 A N -0.108 122.770 122.820 0.097 0.000 1.883 152 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 152 A C 2.158 179.830 177.584 0.147 0.000 1.186 152 A CA 1.698 53.798 52.037 0.104 0.000 0.624 152 A CB -0.684 18.356 19.000 0.067 0.000 0.822 152 A HN 0.534 nan 8.150 nan 0.000 0.444 153 I N -0.718 119.941 120.570 0.148 0.000 2.226 153 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 153 I C 2.835 179.100 176.117 0.246 0.000 1.100 153 I CA 1.912 63.324 61.300 0.187 0.000 1.374 153 I CB -0.518 37.594 38.000 0.187 0.000 1.057 153 I HN 0.591 nan 8.210 nan 0.000 0.413 154 Q N 1.663 121.591 119.800 0.212 0.000 2.014 154 Q HA -0.270 4.070 4.340 -0.000 0.000 0.207 154 Q C 2.220 178.329 176.000 0.181 0.000 0.993 154 Q CA 1.965 57.889 55.803 0.202 0.000 0.850 154 Q CB 0.003 28.856 28.738 0.192 0.000 0.916 154 Q HN 0.356 nan 8.270 nan 0.000 0.417 155 K N -0.290 120.211 120.400 0.170 0.000 2.015 155 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 155 K C 1.979 178.676 176.600 0.161 0.000 1.052 155 K CA 1.730 58.104 56.287 0.145 0.000 0.937 155 K CB -0.531 32.052 32.500 0.139 0.000 0.719 155 K HN 0.193 nan 8.250 nan 0.000 0.446 156 F N 1.815 121.802 119.950 0.062 0.000 2.024 156 F HA -0.343 4.183 4.527 -0.000 0.000 0.296 156 F C 2.138 177.980 175.800 0.069 0.000 1.137 156 F CA 1.791 59.826 58.000 0.058 0.000 1.200 156 F CB -0.746 38.293 39.000 0.064 0.000 0.954 156 F HN -0.215 nan 8.300 nan 0.000 0.497 157 V N 0.221 120.245 119.914 0.183 0.000 2.324 157 V HA -0.348 3.772 4.120 -0.000 0.000 0.250 157 V C 2.283 178.424 176.094 0.078 0.000 1.060 157 V CA 2.420 64.802 62.300 0.136 0.000 1.042 157 V CB -0.940 31.036 31.823 0.256 0.000 0.650 157 V HN 0.418 nan 8.190 nan 0.000 0.450 158 E N 0.253 120.492 120.200 0.064 0.000 2.106 158 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 158 E C 2.278 178.841 176.600 -0.062 0.000 0.984 158 E CA 1.057 57.476 56.400 0.031 0.000 0.806 158 E CB -0.360 29.368 29.700 0.047 0.000 0.750 158 E HN 0.601 nan 8.360 nan 0.000 0.458 159 A N 1.287 124.051 122.820 -0.093 0.000 2.194 159 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 159 A C 1.522 178.958 177.584 -0.246 0.000 1.162 159 A CA 1.182 53.131 52.037 -0.147 0.000 0.674 159 A CB -0.127 18.785 19.000 -0.147 0.000 0.789 159 A HN 0.097 nan 8.150 nan 0.000 0.470 160 E N -1.284 118.716 120.200 -0.333 0.000 2.501 160 E HA 0.255 4.604 4.350 -0.000 0.000 0.200 160 E C 0.783 176.933 176.600 -0.750 0.000 1.016 160 E CA 0.439 56.507 56.400 -0.554 0.000 0.921 160 E CB -0.037 29.268 29.700 -0.658 0.000 1.034 160 E HN 0.734 nan 8.360 nan 0.000 0.468 161 G N 1.826 110.392 108.800 -0.391 0.000 2.289 161 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 161 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 161 G C -0.358 174.465 174.900 -0.129 0.000 1.089 161 G CA 0.031 44.980 45.100 -0.253 0.000 0.939 161 G HN 0.096 nan 8.290 nan 0.000 0.499 162 F N -0.567 119.367 119.950 -0.027 0.000 2.620 162 F HA 0.855 5.382 4.527 -0.000 0.000 0.320 162 F C 0.419 176.223 175.800 0.006 0.000 1.069 162 F CA -1.830 56.164 58.000 -0.010 0.000 0.953 162 F CB 2.088 41.081 39.000 -0.012 0.000 1.322 162 F HN 0.065 nan 8.300 nan 0.000 0.479 163 S N 0.478 116.318 115.700 0.233 0.000 2.500 163 S HA 0.610 5.080 4.470 -0.000 0.000 0.301 163 S C -1.440 173.219 174.600 0.100 0.000 1.092 163 S CA -0.593 57.684 58.200 0.129 0.000 1.030 163 S CB 1.658 64.909 63.200 0.084 0.000 1.031 163 S HN 0.502 nan 8.310 nan 0.000 0.483 164 V N 5.876 125.858 119.914 0.113 0.000 2.465 164 V HA 0.554 4.674 4.120 -0.000 0.000 0.279 164 V C -0.454 175.719 176.094 0.131 0.000 1.045 164 V CA -0.259 62.124 62.300 0.139 0.000 0.938 164 V CB 1.245 33.188 31.823 0.200 0.000 0.986 164 V HN 0.650 nan 8.190 nan 0.000 0.467 165 V N 9.375 129.384 119.914 0.158 0.000 2.455 165 V HA 0.395 4.514 4.120 -0.000 0.000 0.273 165 V C 1.272 177.520 176.094 0.256 0.000 1.045 165 V CA -0.319 62.082 62.300 0.169 0.000 0.976 165 V CB 0.977 32.904 31.823 0.174 0.000 0.993 165 V HN 0.964 nan 8.190 nan 0.000 0.475 166 R N 2.445 123.042 120.500 0.162 0.000 2.265 166 R HA 0.011 4.350 4.340 -0.000 0.000 0.194 166 R C 1.718 178.147 176.300 0.215 0.000 0.931 166 R CA 0.377 56.636 56.100 0.264 0.000 1.032 166 R CB -0.066 30.114 30.300 -0.201 0.000 0.980 166 R HN 0.713 nan 8.270 nan 0.000 0.497 167 E N 0.400 120.637 120.200 0.062 0.000 2.072 167 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 167 E C 0.340 176.737 176.600 -0.337 0.000 0.985 167 E CA 1.141 57.430 56.400 -0.186 0.000 0.801 167 E CB -0.488 29.030 29.700 -0.303 0.000 0.750 167 E HN 0.420 nan 8.360 nan 0.000 0.452 168 Y N -0.840 119.544 120.300 0.140 0.000 2.618 168 Y HA 0.591 5.141 4.550 -0.000 0.000 0.326 168 Y C 0.712 176.720 175.900 0.180 0.000 1.168 168 Y CA -0.981 57.205 58.100 0.144 0.000 1.269 168 Y CB 1.542 40.076 38.460 0.124 0.000 1.388 168 Y HN 0.433 nan 8.280 nan 0.000 0.528 169 C N -1.706 117.813 119.300 0.365 0.000 3.249 169 C HA 0.862 5.322 4.460 -0.000 0.000 0.350 169 C C 0.039 175.187 174.990 0.264 0.000 1.431 169 C CA -0.695 58.443 59.018 0.199 0.000 1.209 169 C CB 0.952 28.689 27.740 -0.005 0.000 1.546 169 C HN 1.131 nan 8.230 nan 0.000 0.450 170 G N -0.196 108.660 108.800 0.093 0.000 2.547 170 G HA2 0.736 4.696 3.960 -0.000 0.000 0.291 170 G HA3 0.736 4.696 3.960 -0.000 0.000 0.291 170 G C -0.893 174.107 174.900 0.167 0.000 1.211 170 G CA 0.059 45.279 45.100 0.199 0.000 0.950 170 G HN 1.615 nan 8.290 nan 0.000 0.504 171 H N -3.115 116.006 119.070 0.085 0.000 3.037 171 H HA 0.640 5.196 4.556 -0.000 0.000 0.355 171 H C 0.283 175.686 175.328 0.124 0.000 1.263 171 H CA -0.713 55.368 56.048 0.054 0.000 1.129 171 H CB 0.759 30.524 29.762 0.005 0.000 1.861 171 H HN 0.805 nan 8.280 nan 0.000 0.546 172 G N 0.352 109.239 108.800 0.146 0.000 2.664 172 G HA2 0.407 4.367 3.960 -0.000 0.000 0.242 172 G HA3 0.407 4.367 3.960 -0.000 0.000 0.242 172 G C -0.567 174.450 174.900 0.195 0.000 1.225 172 G CA -0.014 45.193 45.100 0.178 0.000 0.849 172 G HN 0.896 nan 8.290 nan 0.000 0.581 173 I N -0.750 119.920 120.570 0.166 0.000 3.021 173 I HA 0.641 4.811 4.170 -0.000 0.000 0.305 173 I C 0.344 176.568 176.117 0.178 0.000 1.434 173 I CA 0.205 61.609 61.300 0.173 0.000 0.969 173 I CB 1.710 39.794 38.000 0.139 0.000 1.328 173 I HN 1.090 nan 8.210 nan 0.000 0.486 174 G N 4.117 113.043 108.800 0.210 0.000 2.294 174 G HA2 0.035 3.995 3.960 -0.000 0.000 0.061 174 G HA3 0.035 3.995 3.960 -0.000 0.000 0.061 174 G C 0.307 175.446 174.900 0.398 0.000 0.835 174 G CA -0.128 45.210 45.100 0.397 0.000 1.182 174 G HN 0.550 nan 8.290 nan 0.000 0.449 175 R N 0.824 121.405 120.500 0.136 0.000 2.148 175 R HA 0.113 4.453 4.340 -0.000 0.000 0.227 175 R C 1.372 177.696 176.300 0.041 0.000 1.103 175 R CA 0.987 56.983 56.100 -0.174 0.000 0.983 175 R CB -0.283 29.785 30.300 -0.386 0.000 0.874 175 R HN 0.423 nan 8.270 nan 0.000 0.451 176 G N -0.464 108.345 108.800 0.014 0.000 2.343 176 G HA2 0.142 4.102 3.960 -0.000 0.000 0.319 176 G HA3 0.142 4.102 3.960 -0.000 0.000 0.319 176 G C 0.101 174.883 174.900 -0.198 0.000 1.126 176 G CA -0.639 44.451 45.100 -0.017 0.000 0.889 176 G HN -0.003 nan 8.290 nan 0.000 0.457 177 F N 2.121 121.718 119.950 -0.589 0.000 2.046 177 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 177 F C 0.756 176.332 175.800 -0.372 0.000 1.123 177 F CA 1.036 58.641 58.000 -0.660 0.000 1.199 177 F CB -0.349 38.393 39.000 -0.430 0.000 0.972 177 F HN 0.430 nan 8.300 nan 0.000 0.474 178 H N 0.453 119.447 119.070 -0.126 0.000 2.725 178 H HA 0.379 4.935 4.556 -0.000 0.000 0.283 178 H C -0.272 175.088 175.328 0.054 0.000 1.110 178 H CA -0.629 55.336 56.048 -0.139 0.000 1.289 178 H CB 0.358 29.892 29.762 -0.381 0.000 1.400 178 H HN 0.254 nan 8.280 nan 0.000 0.493 179 E N 0.940 121.268 120.200 0.213 0.000 2.601 179 E HA 0.338 4.688 4.350 -0.000 0.000 0.250 179 E C -0.418 176.266 176.600 0.139 0.000 1.099 179 E CA -1.100 55.392 56.400 0.155 0.000 0.968 179 E CB 1.335 31.112 29.700 0.128 0.000 1.290 179 E HN 0.391 nan 8.360 nan 0.000 0.505 180 E N 1.335 121.591 120.200 0.094 0.000 2.331 180 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 180 E C -2.158 174.468 176.600 0.043 0.000 1.036 180 E CA -1.697 54.736 56.400 0.054 0.000 0.864 180 E CB 0.849 30.568 29.700 0.032 0.000 1.035 180 E HN 0.189 nan 8.360 nan 0.000 0.408 181 P HA 0.185 nan 4.420 nan 0.000 0.317 181 P C -1.187 176.082 177.300 -0.052 0.000 1.301 181 P CA -0.755 62.306 63.100 -0.065 0.000 0.799 181 P CB 0.746 32.344 31.700 -0.170 0.000 1.344 182 Q N -0.375 119.378 119.800 -0.078 0.000 2.256 182 Q HA 0.416 4.756 4.340 -0.000 0.000 0.254 182 Q C -0.914 174.982 176.000 -0.173 0.000 0.916 182 Q CA -0.596 55.164 55.803 -0.073 0.000 0.932 182 Q CB 1.403 30.101 28.738 -0.067 0.000 1.207 182 Q HN 0.122 nan 8.270 nan 0.000 0.426 183 V N 4.981 124.782 119.914 -0.189 0.000 2.293 183 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 183 V C -0.441 175.370 176.094 -0.471 0.000 1.021 183 V CA -0.555 61.563 62.300 -0.302 0.000 0.815 183 V CB 0.960 32.640 31.823 -0.238 0.000 1.025 183 V HN 0.593 nan 8.190 nan 0.000 0.448 184 L N 4.358 125.300 121.223 -0.469 0.000 2.305 184 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 184 L C 0.880 177.436 176.870 -0.523 0.000 1.085 184 L CA 0.233 54.702 54.840 -0.619 0.000 0.813 184 L CB 0.774 42.393 42.059 -0.734 0.000 1.157 184 L HN 0.599 nan 8.230 nan 0.000 0.436 185 H N 2.933 121.911 119.070 -0.153 0.000 2.567 185 H HA 0.214 4.769 4.556 -0.000 0.000 0.294 185 H C -1.108 174.287 175.328 0.111 0.000 1.050 185 H CA -0.088 55.971 56.048 0.019 0.000 1.168 185 H CB -0.376 29.448 29.762 0.105 0.000 1.422 185 H HN 0.531 nan 8.280 nan 0.000 0.562 186 Y N -3.323 117.034 120.300 0.094 0.000 2.625 186 Y HA 0.414 4.964 4.550 -0.000 0.000 0.338 186 Y C -0.983 174.942 175.900 0.041 0.000 1.123 186 Y CA -2.097 56.049 58.100 0.077 0.000 1.046 186 Y CB 0.810 39.313 38.460 0.072 0.000 1.299 186 Y HN -0.206 nan 8.280 nan 0.000 0.464 187 D N 1.096 121.681 120.400 0.309 0.000 2.345 187 D HA 0.434 5.074 4.640 -0.000 0.000 0.247 187 D C -0.854 175.603 176.300 0.263 0.000 1.108 187 D CA 0.606 54.719 54.000 0.188 0.000 0.894 187 D CB 1.258 42.136 40.800 0.130 0.000 1.203 187 D HN 0.785 nan 8.370 nan 0.000 0.430 188 S N 2.983 118.759 115.700 0.127 0.000 2.584 188 S HA 0.180 4.650 4.470 -0.000 0.000 0.280 188 S C 0.490 175.122 174.600 0.053 0.000 1.162 188 S CA -0.827 57.451 58.200 0.131 0.000 0.951 188 S CB 1.169 64.457 63.200 0.148 0.000 1.108 188 S HN 0.556 nan 8.310 nan 0.000 0.464 189 R N 2.538 123.066 120.500 0.046 0.000 2.200 189 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 189 R C 1.567 177.873 176.300 0.009 0.000 1.127 189 R CA 1.727 57.840 56.100 0.022 0.000 0.989 189 R CB -0.169 30.142 30.300 0.019 0.000 0.869 189 R HN 0.851 nan 8.270 nan 0.000 0.459 190 E N 0.186 120.394 120.200 0.014 0.000 2.085 190 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 190 E C -0.154 176.432 176.600 -0.024 0.000 0.994 190 E CA 1.376 57.775 56.400 -0.001 0.000 0.801 190 E CB -0.026 29.679 29.700 0.008 0.000 0.743 190 E HN 0.333 nan 8.360 nan 0.000 0.453 191 T N 0.973 115.504 114.554 -0.038 0.000 2.902 191 T HA 0.147 4.497 4.350 -0.000 0.000 0.301 191 T C 0.098 174.767 174.700 -0.051 0.000 1.012 191 T CA 0.088 62.149 62.100 -0.065 0.000 1.151 191 T CB 0.494 69.301 68.868 -0.102 0.000 0.946 191 T HN 0.149 nan 8.240 nan 0.000 0.542 192 N N 1.626 120.290 118.700 -0.060 0.000 3.560 192 N HA 0.258 4.998 4.740 -0.000 0.000 0.183 192 N C -1.918 173.558 175.510 -0.057 0.000 1.495 192 N CA -0.270 52.751 53.050 -0.049 0.000 0.793 192 N CB 0.546 39.014 38.487 -0.031 0.000 1.681 192 N HN 0.395 nan 8.380 nan 0.000 0.667 193 V N 1.794 121.665 119.914 -0.072 0.000 2.525 193 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 193 V C 0.361 176.415 176.094 -0.066 0.000 1.034 193 V CA -0.934 61.319 62.300 -0.079 0.000 0.863 193 V CB 1.375 33.124 31.823 -0.124 0.000 0.999 193 V HN 0.421 nan 8.190 nan 0.000 0.423 194 V N 4.575 124.462 119.914 -0.044 0.000 2.364 194 V HA 0.845 4.965 4.120 -0.000 0.000 0.272 194 V C 0.518 176.598 176.094 -0.023 0.000 1.036 194 V CA -0.297 61.984 62.300 -0.032 0.000 0.880 194 V CB 1.215 33.025 31.823 -0.021 0.000 0.991 194 V HN 1.166 nan 8.190 nan 0.000 0.460 195 L N 4.339 125.552 121.223 -0.016 0.000 2.483 195 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 195 L C 0.403 177.292 176.870 0.031 0.000 1.220 195 L CA 0.025 54.876 54.840 0.018 0.000 0.833 195 L CB -0.698 41.395 42.059 0.056 0.000 1.102 195 L HN 0.923 nan 8.230 nan 0.000 0.490 196 K N 2.364 122.796 120.400 0.053 0.000 2.536 196 K HA 0.601 4.920 4.320 -0.000 0.000 0.269 196 K C -2.894 173.737 176.600 0.051 0.000 0.965 196 K CA -1.790 54.521 56.287 0.040 0.000 0.860 196 K CB 1.938 34.456 32.500 0.031 0.000 1.423 196 K HN 0.563 nan 8.250 nan 0.000 0.438 197 P HA 0.048 nan 4.420 nan 0.000 0.271 197 P C 0.484 177.801 177.300 0.028 0.000 1.220 197 P CA 0.744 63.860 63.100 0.026 0.000 0.768 197 P CB 0.653 32.361 31.700 0.014 0.000 0.848 198 G N 2.266 111.080 108.800 0.023 0.000 2.232 198 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 198 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 198 G C 0.200 175.129 174.900 0.048 0.000 0.996 198 G CA -0.423 44.691 45.100 0.023 0.000 0.626 198 G HN 0.441 nan 8.290 nan 0.000 0.509 199 M N 1.872 121.522 119.600 0.083 0.000 2.238 199 M HA 0.442 4.922 4.480 -0.000 0.000 0.347 199 M C 0.034 176.416 176.300 0.136 0.000 1.173 199 M CA 0.901 56.290 55.300 0.148 0.000 1.147 199 M CB 0.784 33.519 32.600 0.225 0.000 1.547 199 M HN 0.159 nan 8.290 nan 0.000 0.455 200 T N 3.944 118.591 114.554 0.155 0.000 2.876 200 T HA 0.839 5.189 4.350 -0.000 0.000 0.289 200 T C -0.865 173.907 174.700 0.120 0.000 1.014 200 T CA -0.548 61.556 62.100 0.008 0.000 0.986 200 T CB 1.322 70.202 68.868 0.021 0.000 1.021 200 T HN 0.628 nan 8.240 nan 0.000 0.458 201 F N -1.585 118.342 119.950 -0.038 0.000 2.978 201 F HA 0.703 5.229 4.527 -0.000 0.000 0.324 201 F C -1.052 174.673 175.800 -0.124 0.000 1.157 201 F CA -1.143 56.796 58.000 -0.100 0.000 0.879 201 F CB 0.790 39.738 39.000 -0.087 0.000 1.364 201 F HN 0.427 nan 8.300 nan 0.000 0.465 202 T N 1.723 116.286 114.554 0.014 0.000 2.945 202 T HA 0.787 5.137 4.350 -0.000 0.000 0.286 202 T C -0.893 173.922 174.700 0.192 0.000 1.025 202 T CA -0.636 61.430 62.100 -0.057 0.000 1.039 202 T CB 1.170 69.774 68.868 -0.439 0.000 1.068 202 T HN 0.547 nan 8.240 nan 0.000 0.497 203 I N 2.574 123.255 120.570 0.183 0.000 2.468 203 I HA 0.381 4.551 4.170 -0.000 0.000 0.285 203 I C -0.149 176.098 176.117 0.217 0.000 1.039 203 I CA -0.437 61.040 61.300 0.295 0.000 1.074 203 I CB 1.809 39.961 38.000 0.254 0.000 1.228 203 I HN 0.667 nan 8.210 nan 0.000 0.436 204 E N 6.495 126.861 120.200 0.277 0.000 4.230 204 E HA 0.202 4.552 4.350 -0.000 0.000 0.216 204 E C -2.608 173.771 176.600 -0.368 0.000 1.132 204 E CA -1.531 54.898 56.400 0.049 0.000 1.404 204 E CB 0.867 30.703 29.700 0.227 0.000 1.183 204 E HN 0.320 nan 8.360 nan 0.000 0.431 205 P HA -0.034 nan 4.420 nan 0.000 0.264 205 P C -0.459 176.705 177.300 -0.227 0.000 1.193 205 P CA 0.290 62.974 63.100 -0.692 0.000 0.763 205 P CB 0.594 32.070 31.700 -0.372 0.000 0.810 206 M N 3.753 123.275 119.600 -0.129 0.000 2.101 206 M HA 0.294 4.774 4.480 -0.000 0.000 0.340 206 M C -1.009 175.286 176.300 -0.009 0.000 1.057 206 M CA -0.510 54.772 55.300 -0.031 0.000 0.984 206 M CB 1.180 33.805 32.600 0.041 0.000 1.560 206 M HN 0.032 nan 8.290 nan 0.000 0.435 207 V N 4.990 124.880 119.914 -0.041 0.000 2.444 207 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 207 V C -0.479 175.531 176.094 -0.140 0.000 1.022 207 V CA -1.033 61.228 62.300 -0.064 0.000 0.850 207 V CB 1.794 33.580 31.823 -0.061 0.000 0.992 207 V HN 0.734 nan 8.190 nan 0.000 0.426 208 N N 2.731 121.362 118.700 -0.114 0.000 2.509 208 N HA 0.492 5.232 4.740 -0.000 0.000 0.287 208 N C 0.998 176.347 175.510 -0.268 0.000 1.121 208 N CA 0.037 53.004 53.050 -0.139 0.000 0.977 208 N CB 2.079 40.541 38.487 -0.041 0.000 1.167 208 N HN 0.707 nan 8.380 nan 0.000 0.476 209 A N 1.403 124.044 122.820 -0.298 0.000 1.969 209 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 209 A C 1.419 179.092 177.584 0.149 0.000 1.169 209 A CA 1.868 53.715 52.037 -0.317 0.000 0.635 209 A CB -0.591 18.331 19.000 -0.130 0.000 0.810 209 A HN 0.667 nan 8.150 nan 0.000 0.445 210 G N -1.017 107.828 108.800 0.075 0.000 2.992 210 G HA2 0.342 4.302 3.960 -0.000 0.000 0.201 210 G HA3 0.342 4.302 3.960 -0.000 0.000 0.201 210 G C -0.022 174.930 174.900 0.086 0.000 2.057 210 G CA 0.242 45.406 45.100 0.107 0.000 0.800 210 G HN 0.291 nan 8.290 nan 0.000 0.700 211 K N 0.779 121.209 120.400 0.051 0.000 2.143 211 K HA 0.287 4.607 4.320 -0.000 0.000 0.272 211 K C 1.240 177.858 176.600 0.030 0.000 1.001 211 K CA -0.191 56.118 56.287 0.038 0.000 0.915 211 K CB 1.425 33.941 32.500 0.027 0.000 1.047 211 K HN 0.607 nan 8.250 nan 0.000 0.458 212 K N 0.797 121.213 120.400 0.027 0.000 2.643 212 K HA -0.019 4.300 4.320 -0.000 0.000 0.193 212 K C -0.406 176.205 176.600 0.019 0.000 1.027 212 K CA 0.918 57.219 56.287 0.024 0.000 1.033 212 K CB 0.108 32.614 32.500 0.010 0.000 0.827 212 K HN 0.388 nan 8.250 nan 0.000 0.500 213 E N 1.389 121.599 120.200 0.018 0.000 2.175 213 E HA 0.373 4.723 4.350 -0.000 0.000 0.278 213 E C -0.644 175.972 176.600 0.027 0.000 0.969 213 E CA -0.703 55.706 56.400 0.016 0.000 0.796 213 E CB 1.238 30.943 29.700 0.008 0.000 1.104 213 E HN 0.373 nan 8.360 nan 0.000 0.395 214 I N -0.714 119.877 120.570 0.035 0.000 2.934 214 I HA 0.720 4.890 4.170 -0.000 0.000 0.306 214 I C -0.662 175.482 176.117 0.045 0.000 1.110 214 I CA -1.219 60.111 61.300 0.050 0.000 1.019 214 I CB 1.665 39.718 38.000 0.087 0.000 1.227 214 I HN 0.066 nan 8.210 nan 0.000 0.434 215 R N 1.245 121.776 120.500 0.051 0.000 2.686 215 R HA 0.736 5.076 4.340 -0.000 0.000 0.286 215 R C -1.256 175.081 176.300 0.062 0.000 0.969 215 R CA -1.055 55.072 56.100 0.046 0.000 0.898 215 R CB 2.201 32.521 30.300 0.034 0.000 1.183 215 R HN 0.835 nan 8.270 nan 0.000 0.456 216 T N 3.226 117.815 114.554 0.059 0.000 2.824 216 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 216 T C 0.632 175.367 174.700 0.058 0.000 0.995 216 T CA -0.758 61.386 62.100 0.072 0.000 1.009 216 T CB 1.015 69.920 68.868 0.062 0.000 0.955 216 T HN 0.131 nan 8.240 nan 0.000 0.452 217 M N 2.236 121.881 119.600 0.076 0.000 1.921 217 M HA 0.316 4.795 4.480 -0.000 0.000 0.243 217 M C 1.998 178.330 176.300 0.053 0.000 1.280 217 M CA -0.282 55.059 55.300 0.067 0.000 0.988 217 M CB -0.491 32.162 32.600 0.089 0.000 1.336 217 M HN 0.789 nan 8.290 nan 0.000 0.496 218 K N 0.714 121.145 120.400 0.051 0.000 1.984 218 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 218 K C 1.164 177.798 176.600 0.056 0.000 1.046 218 K CA 2.177 58.488 56.287 0.041 0.000 0.934 218 K CB -1.939 30.584 32.500 0.038 0.000 0.717 218 K HN 0.865 nan 8.250 nan 0.000 0.438 219 D N -1.344 119.110 120.400 0.090 0.000 2.401 219 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 219 D C 1.247 177.664 176.300 0.195 0.000 0.978 219 D CA 1.444 55.532 54.000 0.147 0.000 0.951 219 D CB -0.961 39.945 40.800 0.176 0.000 0.879 219 D HN 1.038 nan 8.370 nan 0.000 0.497 220 G N -1.723 107.122 108.800 0.075 0.000 2.162 220 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.260 220 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.260 220 G C 0.497 175.227 174.900 -0.283 0.000 0.976 220 G CA 0.527 45.554 45.100 -0.121 0.000 0.655 220 G HN 0.442 nan 8.290 nan 0.000 0.533 221 W N -0.934 120.454 121.300 0.146 0.000 4.271 221 W HA 0.344 5.004 4.660 -0.000 0.000 0.208 221 W C 1.301 177.960 176.519 0.234 0.000 0.940 221 W CA 0.458 57.943 57.345 0.233 0.000 2.040 221 W CB -0.333 29.285 29.460 0.263 0.000 0.875 221 W HN 0.104 nan 8.180 nan 0.000 0.877 222 T N 3.394 118.199 114.554 0.417 0.000 2.666 222 T HA 0.158 4.508 4.350 -0.000 0.000 0.265 222 T C -0.056 174.744 174.700 0.168 0.000 1.009 222 T CA 0.532 62.781 62.100 0.248 0.000 1.238 222 T CB -0.326 68.645 68.868 0.172 0.000 0.969 222 T HN -0.289 nan 8.240 nan 0.000 0.515 223 V N 6.456 126.438 119.914 0.114 0.000 2.370 223 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 223 V C 0.346 176.462 176.094 0.037 0.000 1.029 223 V CA -0.576 61.764 62.300 0.067 0.000 0.870 223 V CB 1.266 33.090 31.823 0.003 0.000 0.984 223 V HN 0.725 nan 8.190 nan 0.000 0.451 224 K N 1.918 122.344 120.400 0.045 0.000 2.350 224 K HA 0.641 4.960 4.320 -0.000 0.000 0.241 224 K C -0.029 176.588 176.600 0.029 0.000 0.994 224 K CA -0.834 55.470 56.287 0.029 0.000 0.839 224 K CB 1.712 34.230 32.500 0.029 0.000 1.244 224 K HN 0.691 nan 8.250 nan 0.000 0.443 225 T N -0.749 113.816 114.554 0.018 0.000 2.903 225 T HA -0.038 4.312 4.350 -0.000 0.000 0.314 225 T C 1.245 175.958 174.700 0.021 0.000 1.078 225 T CA -0.656 61.455 62.100 0.018 0.000 1.114 225 T CB 1.342 70.214 68.868 0.007 0.000 0.987 225 T HN 0.365 nan 8.240 nan 0.000 0.548 226 K N 1.371 121.785 120.400 0.023 0.000 2.026 226 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 226 K C 1.805 178.416 176.600 0.017 0.000 1.048 226 K CA 1.955 58.254 56.287 0.020 0.000 0.929 226 K CB -1.119 31.391 32.500 0.018 0.000 0.713 226 K HN 0.857 nan 8.250 nan 0.000 0.439 227 D N -0.900 119.510 120.400 0.016 0.000 2.149 227 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 227 D C 1.195 177.504 176.300 0.014 0.000 0.990 227 D CA 1.417 55.426 54.000 0.016 0.000 0.839 227 D CB -0.099 40.712 40.800 0.018 0.000 0.948 227 D HN 0.141 nan 8.370 nan 0.000 0.460 228 R N -1.450 119.057 120.500 0.013 0.000 3.763 228 R HA -0.149 4.191 4.340 -0.000 0.000 0.449 228 R C 0.504 176.808 176.300 0.007 0.000 1.030 228 R CA 0.535 56.642 56.100 0.011 0.000 1.126 228 R CB -2.830 27.478 30.300 0.012 0.000 1.786 228 R HN 0.616 nan 8.270 nan 0.000 0.522 229 S N -0.297 115.406 115.700 0.005 0.000 2.606 229 S HA 0.609 5.079 4.470 -0.000 0.000 0.257 229 S C 0.835 175.423 174.600 -0.021 0.000 1.327 229 S CA -0.516 57.683 58.200 -0.002 0.000 0.984 229 S CB 0.740 63.944 63.200 0.006 0.000 0.941 229 S HN 0.431 nan 8.310 nan 0.000 0.576 230 L N 1.065 122.263 121.223 -0.041 0.000 2.421 230 L HA 0.605 4.945 4.340 -0.000 0.000 0.263 230 L C 0.493 177.305 176.870 -0.096 0.000 1.122 230 L CA -0.265 54.538 54.840 -0.061 0.000 0.804 230 L CB 1.519 43.542 42.059 -0.060 0.000 1.150 230 L HN 0.854 nan 8.230 nan 0.000 0.457 231 S N 0.879 116.527 115.700 -0.087 0.000 2.575 231 S HA 0.860 5.329 4.470 -0.000 0.000 0.278 231 S C -1.178 173.365 174.600 -0.094 0.000 1.139 231 S CA -0.377 57.765 58.200 -0.097 0.000 0.954 231 S CB 1.604 64.765 63.200 -0.065 0.000 1.054 231 S HN 0.776 nan 8.310 nan 0.000 0.483 232 A N 3.068 125.826 122.820 -0.105 0.000 2.423 232 A HA 0.912 5.231 4.320 -0.000 0.000 0.304 232 A C -0.821 176.720 177.584 -0.071 0.000 1.104 232 A CA -0.670 51.312 52.037 -0.092 0.000 0.757 232 A CB 1.970 20.931 19.000 -0.065 0.000 1.313 232 A HN 0.889 nan 8.150 nan 0.000 0.423 233 Q N 0.007 119.749 119.800 -0.097 0.000 2.391 233 Q HA 0.639 4.979 4.340 -0.000 0.000 0.279 233 Q C -2.456 173.456 176.000 -0.146 0.000 1.028 233 Q CA -0.463 55.296 55.803 -0.073 0.000 0.836 233 Q CB 1.931 30.613 28.738 -0.093 0.000 1.414 233 Q HN 0.741 nan 8.270 nan 0.000 0.397 234 Y N 0.329 120.552 120.300 -0.129 0.000 2.534 234 Y HA 0.472 5.022 4.550 -0.000 0.000 0.345 234 Y C -0.979 174.833 175.900 -0.147 0.000 1.031 234 Y CA -0.523 57.482 58.100 -0.158 0.000 1.022 234 Y CB 2.460 40.804 38.460 -0.193 0.000 1.292 234 Y HN 0.702 nan 8.280 nan 0.000 0.459 235 E N 2.094 122.289 120.200 -0.009 0.000 2.390 235 E HA 0.441 4.791 4.350 -0.000 0.000 0.277 235 E C -2.000 174.511 176.600 -0.149 0.000 0.939 235 E CA -0.651 55.733 56.400 -0.027 0.000 0.769 235 E CB 1.915 31.625 29.700 0.017 0.000 1.251 235 E HN 0.712 nan 8.360 nan 0.000 0.450 236 H N 0.600 119.708 119.070 0.064 0.000 2.980 236 H HA 0.389 4.945 4.556 -0.000 0.000 0.367 236 H C -1.059 174.258 175.328 -0.018 0.000 1.206 236 H CA -0.462 55.606 56.048 0.032 0.000 1.126 236 H CB 2.430 32.212 29.762 0.033 0.000 1.838 236 H HN 0.445 nan 8.280 nan 0.000 0.552 237 T N 3.946 118.584 114.554 0.139 0.000 2.795 237 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 237 T C 0.476 175.124 174.700 -0.086 0.000 0.980 237 T CA -0.625 61.471 62.100 -0.006 0.000 1.012 237 T CB 0.291 69.170 68.868 0.018 0.000 0.936 237 T HN 0.438 nan 8.240 nan 0.000 0.457 238 I N 0.422 120.850 120.570 -0.236 0.000 2.969 238 I HA 0.869 5.039 4.170 -0.000 0.000 0.307 238 I C -1.420 174.485 176.117 -0.354 0.000 1.149 238 I CA -1.248 59.875 61.300 -0.294 0.000 1.008 238 I CB 2.155 39.938 38.000 -0.362 0.000 1.232 238 I HN 0.418 nan 8.210 nan 0.000 0.435 239 V N 4.831 124.599 119.914 -0.244 0.000 2.604 239 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 239 V C -0.456 175.557 176.094 -0.136 0.000 1.043 239 V CA -0.432 61.760 62.300 -0.181 0.000 0.888 239 V CB 2.023 33.777 31.823 -0.114 0.000 0.995 239 V HN 0.608 nan 8.190 nan 0.000 0.429 240 V N 6.764 126.630 119.914 -0.081 0.000 2.488 240 V HA 0.408 4.528 4.120 -0.000 0.000 0.277 240 V C 0.841 176.928 176.094 -0.011 0.000 1.046 240 V CA 0.448 62.737 62.300 -0.017 0.000 0.986 240 V CB 1.088 32.945 31.823 0.056 0.000 0.989 240 V HN 1.103 nan 8.190 nan 0.000 0.475 241 T N 0.283 114.832 114.554 -0.007 0.000 2.889 241 T HA 0.328 4.678 4.350 -0.000 0.000 0.278 241 T C 0.608 175.312 174.700 0.007 0.000 0.995 241 T CA -0.445 61.652 62.100 -0.005 0.000 0.966 241 T CB 1.086 69.947 68.868 -0.011 0.000 1.237 241 T HN 0.546 nan 8.240 nan 0.000 0.591 242 D N 0.627 121.031 120.400 0.006 0.000 2.310 242 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 242 D C 1.194 177.505 176.300 0.018 0.000 0.965 242 D CA 0.668 54.674 54.000 0.010 0.000 0.879 242 D CB -0.135 40.668 40.800 0.005 0.000 0.921 242 D HN 0.672 nan 8.370 nan 0.000 0.510 243 N N -0.804 117.915 118.700 0.031 0.000 2.167 243 N HA 0.238 4.978 4.740 -0.000 0.000 0.234 243 N C 0.680 176.271 175.510 0.135 0.000 1.312 243 N CA 0.184 53.273 53.050 0.065 0.000 0.861 243 N CB 1.186 39.706 38.487 0.055 0.000 1.217 243 N HN 0.234 nan 8.380 nan 0.000 0.504 244 G N 0.357 109.217 108.800 0.101 0.000 2.591 244 G HA2 0.273 4.233 3.960 -0.000 0.000 0.104 244 G HA3 0.273 4.233 3.960 -0.000 0.000 0.104 244 G C -1.563 173.375 174.900 0.064 0.000 1.097 244 G CA -0.043 45.161 45.100 0.173 0.000 1.076 244 G HN 0.670 nan 8.290 nan 0.000 0.485 245 C N -1.267 118.057 119.300 0.040 0.000 3.285 245 C HA 0.921 5.380 4.460 -0.000 0.000 0.320 245 C C -0.794 174.160 174.990 -0.060 0.000 1.411 245 C CA -0.619 58.383 59.018 -0.028 0.000 1.429 245 C CB 1.463 29.171 27.740 -0.055 0.000 1.812 245 C HN 1.085 nan 8.230 nan 0.000 0.454 246 E N 0.842 120.986 120.200 -0.093 0.000 2.216 246 E HA 0.546 4.896 4.350 -0.000 0.000 0.260 246 E C -1.104 175.414 176.600 -0.136 0.000 0.880 246 E CA -0.494 55.844 56.400 -0.105 0.000 0.765 246 E CB 1.163 30.810 29.700 -0.088 0.000 1.174 246 E HN 0.701 nan 8.360 nan 0.000 0.417 247 I N 6.499 126.973 120.570 -0.161 0.000 2.363 247 I HA 0.057 4.227 4.170 -0.000 0.000 0.292 247 I C 1.036 177.055 176.117 -0.163 0.000 1.075 247 I CA -0.081 61.093 61.300 -0.209 0.000 1.333 247 I CB 0.610 38.413 38.000 -0.330 0.000 1.415 247 I HN 0.626 nan 8.210 nan 0.000 0.502 248 L N 4.799 125.954 121.223 -0.113 0.000 2.554 248 L HA -0.004 4.335 4.340 -0.000 0.000 0.226 248 L C 1.532 178.390 176.870 -0.020 0.000 1.137 248 L CA 0.552 55.352 54.840 -0.067 0.000 0.863 248 L CB -0.508 41.516 42.059 -0.058 0.000 0.985 248 L HN 0.759 nan 8.230 nan 0.000 0.451 249 T N -3.360 111.204 114.554 0.017 0.000 3.252 249 T HA 0.270 4.620 4.350 -0.000 0.000 0.286 249 T C 0.129 174.948 174.700 0.199 0.000 1.013 249 T CA -0.352 61.845 62.100 0.163 0.000 0.914 249 T CB -0.061 69.001 68.868 0.324 0.000 1.131 249 T HN -0.036 nan 8.240 nan 0.000 0.529 250 L N 2.656 123.851 121.223 -0.048 0.000 2.490 250 L HA 0.366 4.706 4.340 -0.000 0.000 0.274 250 L C 0.315 177.225 176.870 0.068 0.000 1.201 250 L CA 0.154 54.959 54.840 -0.059 0.000 0.869 250 L CB 0.427 42.391 42.059 -0.159 0.000 1.123 250 L HN 0.211 nan 8.230 nan 0.000 0.484 251 R N 3.305 123.882 120.500 0.127 0.000 2.758 251 R HA 0.332 4.672 4.340 -0.000 0.000 0.265 251 R C 0.808 177.139 176.300 0.052 0.000 1.016 251 R CA -1.084 55.069 56.100 0.087 0.000 1.040 251 R CB 0.981 31.341 30.300 0.099 0.000 1.152 251 R HN 0.437 nan 8.270 nan 0.000 0.503 252 K N 1.330 121.752 120.400 0.036 0.000 2.173 252 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 252 K C 0.985 177.602 176.600 0.029 0.000 1.046 252 K CA 1.738 58.040 56.287 0.025 0.000 0.929 252 K CB -0.218 32.297 32.500 0.025 0.000 0.720 252 K HN 0.702 nan 8.250 nan 0.000 0.453 253 D N 0.183 120.608 120.400 0.042 0.000 2.339 253 D HA -0.033 4.606 4.640 -0.000 0.000 0.217 253 D C -0.286 176.059 176.300 0.076 0.000 1.050 253 D CA -0.103 53.924 54.000 0.045 0.000 0.856 253 D CB -0.011 40.806 40.800 0.029 0.000 0.922 253 D HN -0.039 nan 8.370 nan 0.000 0.518 254 D N 1.720 122.175 120.400 0.092 0.000 2.351 254 D HA 0.045 4.685 4.640 -0.000 0.000 0.251 254 D C 0.763 177.089 176.300 0.043 0.000 1.137 254 D CA 0.362 54.450 54.000 0.147 0.000 0.879 254 D CB 1.643 42.526 40.800 0.138 0.000 1.181 254 D HN 0.104 nan 8.370 nan 0.000 0.448 255 T N 0.573 115.160 114.554 0.055 0.000 3.268 255 T HA 0.428 4.778 4.350 -0.000 0.000 0.244 255 T C 0.485 175.006 174.700 -0.297 0.000 0.915 255 T CA -0.505 61.556 62.100 -0.066 0.000 0.935 255 T CB -0.336 68.555 68.868 0.037 0.000 1.110 255 T HN 0.296 nan 8.240 nan 0.000 0.573 256 I N 1.604 121.942 120.570 -0.386 0.000 2.722 256 I HA 0.466 4.636 4.170 -0.000 0.000 0.295 256 I C -2.436 173.510 176.117 -0.285 0.000 1.161 256 I CA -2.900 58.117 61.300 -0.472 0.000 1.032 256 I CB 2.788 40.247 38.000 -0.903 0.000 1.244 256 I HN 0.055 nan 8.210 nan 0.000 0.421 257 P HA 0.184 nan 4.420 nan 0.000 0.272 257 P C -0.071 177.123 177.300 -0.176 0.000 1.230 257 P CA -0.244 62.753 63.100 -0.170 0.000 0.788 257 P CB 1.033 32.647 31.700 -0.144 0.000 0.949 258 A N 2.274 125.008 122.820 -0.142 0.000 1.970 258 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 258 A C 1.232 178.740 177.584 -0.128 0.000 1.170 258 A CA 0.887 52.839 52.037 -0.141 0.000 0.645 258 A CB -0.435 18.500 19.000 -0.109 0.000 0.816 258 A HN 0.522 nan 8.150 nan 0.000 0.447 259 I N 0.981 121.485 120.570 -0.110 0.000 2.404 259 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 259 I C -0.942 175.112 176.117 -0.105 0.000 0.992 259 I CA -0.236 61.006 61.300 -0.095 0.000 1.149 259 I CB 1.556 39.511 38.000 -0.076 0.000 1.315 259 I HN 0.062 nan 8.210 nan 0.000 0.446 260 I N 4.747 125.261 120.570 -0.094 0.000 2.428 260 I HA 0.242 4.412 4.170 -0.000 0.000 0.279 260 I C 0.011 176.069 176.117 -0.098 0.000 1.040 260 I CA -0.017 61.216 61.300 -0.112 0.000 1.171 260 I CB 1.449 39.404 38.000 -0.075 0.000 1.312 260 I HN 0.498 nan 8.210 nan 0.000 0.470 261 S N 4.272 119.876 115.700 -0.159 0.000 2.525 261 S HA 0.431 4.900 4.470 -0.000 0.000 0.290 261 S C 0.573 175.022 174.600 -0.251 0.000 1.152 261 S CA -0.374 57.758 58.200 -0.113 0.000 1.072 261 S CB 1.019 64.172 63.200 -0.078 0.000 1.027 261 S HN 0.482 nan 8.310 nan 0.000 0.500 262 H N 1.090 120.144 119.070 -0.027 0.000 2.528 262 H HA 0.255 4.811 4.556 -0.000 0.000 0.282 262 H C -0.550 174.768 175.328 -0.017 0.000 1.097 262 H CA -0.230 55.805 56.048 -0.021 0.000 1.121 262 H CB 0.438 30.191 29.762 -0.016 0.000 1.590 262 H HN 0.482 nan 8.280 nan 0.000 0.553 263 D N 0.848 121.271 120.400 0.038 0.000 2.388 263 D HA 0.216 4.856 4.640 -0.000 0.000 0.254 263 D C 0.658 176.957 176.300 -0.001 0.000 1.111 263 D CA 0.202 54.215 54.000 0.022 0.000 0.993 263 D CB 1.552 42.358 40.800 0.010 0.000 1.118 263 D HN 0.079 nan 8.370 nan 0.000 0.502 264 E N 0.000 120.201 120.200 0.001 0.000 2.725 264 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 264 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 264 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440