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 2udp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD QPKIPYVESF PTGTPQSPYG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.394 176.300 0.157 0.000 1.140 1 M CA 0.000 55.420 55.300 0.200 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 R N 1.394 121.941 120.500 0.077 0.000 2.296 2 R HA 0.510 4.848 4.340 -0.005 0.000 0.327 2 R C -0.878 175.439 176.300 0.029 0.000 1.137 2 R CA -0.391 55.743 56.100 0.057 0.000 1.020 2 R CB 0.949 31.277 30.300 0.047 0.000 1.110 2 R HN 0.405 nan 8.270 nan 0.000 0.499 3 V N 5.300 125.228 119.914 0.022 0.000 2.483 3 V HA 0.367 4.485 4.120 -0.005 0.000 0.295 3 V C -0.890 175.201 176.094 -0.005 0.000 1.035 3 V CA -1.097 61.198 62.300 -0.008 0.000 0.896 3 V CB 1.663 33.458 31.823 -0.048 0.000 0.986 3 V HN 0.554 nan 8.190 nan 0.000 0.447 4 L N 7.845 129.066 121.223 -0.004 0.000 2.265 4 L HA 0.619 4.956 4.340 -0.005 0.000 0.289 4 L C -0.675 176.208 176.870 0.022 0.000 1.033 4 L CA 0.222 55.061 54.840 -0.002 0.000 0.814 4 L CB 1.547 43.610 42.059 0.007 0.000 1.203 4 L HN 0.459 nan 8.230 nan 0.000 0.423 5 V N 4.581 124.519 119.914 0.040 0.000 2.277 5 V HA 0.327 4.444 4.120 -0.005 0.000 0.269 5 V C 0.663 176.842 176.094 0.142 0.000 1.036 5 V CA -0.226 62.136 62.300 0.104 0.000 0.821 5 V CB 0.664 32.574 31.823 0.145 0.000 1.052 5 V HN 0.910 nan 8.190 nan 0.000 0.462 6 T N 1.074 115.730 114.554 0.170 0.000 2.898 6 T HA 0.459 4.807 4.350 -0.005 0.000 0.301 6 T C 1.275 176.133 174.700 0.263 0.000 1.049 6 T CA 0.441 62.668 62.100 0.212 0.000 1.095 6 T CB 1.281 70.348 68.868 0.332 0.000 0.976 6 T HN 1.706 nan 8.240 nan 0.000 0.539 7 G N 1.033 109.960 108.800 0.212 0.000 2.258 7 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.274 7 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.274 7 G C 0.985 175.983 174.900 0.163 0.000 1.021 7 G CA 0.398 45.615 45.100 0.195 0.000 0.798 7 G HN 1.458 nan 8.290 nan 0.000 0.507 8 G N -0.012 108.884 108.800 0.160 0.000 2.534 8 G HA2 0.163 4.121 3.960 -0.005 0.000 0.217 8 G HA3 0.163 4.121 3.960 -0.005 0.000 0.217 8 G C 1.751 176.649 174.900 -0.004 0.000 1.128 8 G CA 1.583 46.736 45.100 0.088 0.000 0.784 8 G HN 1.496 nan 8.290 nan 0.000 0.542 9 S N -0.142 115.575 115.700 0.027 0.000 2.575 9 S HA 0.413 4.880 4.470 -0.005 0.000 0.215 9 S C 1.278 175.827 174.600 -0.085 0.000 0.966 9 S CA 0.111 58.270 58.200 -0.068 0.000 0.911 9 S CB 0.420 63.569 63.200 -0.085 0.000 0.780 9 S HN 0.402 nan 8.310 nan 0.000 0.514 10 G N 0.399 109.172 108.800 -0.046 0.000 2.563 10 G HA2 0.361 4.318 3.960 -0.005 0.000 0.283 10 G HA3 0.361 4.318 3.960 -0.005 0.000 0.283 10 G C 0.259 175.155 174.900 -0.006 0.000 1.309 10 G CA -0.513 44.581 45.100 -0.010 0.000 1.022 10 G HN 0.188 nan 8.290 nan 0.000 0.501 11 Y N -0.105 120.142 120.300 -0.089 0.000 2.049 11 Y HA -0.168 4.379 4.550 -0.005 0.000 0.277 11 Y C 2.570 178.388 175.900 -0.136 0.000 1.143 11 Y CA 2.066 60.119 58.100 -0.078 0.000 1.115 11 Y CB -0.379 38.038 38.460 -0.071 0.000 0.975 11 Y HN 0.260 nan 8.280 nan 0.000 0.487 12 I N 0.049 120.254 120.570 -0.608 0.000 2.353 12 I HA -0.141 4.026 4.170 -0.005 0.000 0.248 12 I C 2.674 178.173 176.117 -1.028 0.000 1.119 12 I CA 1.128 61.885 61.300 -0.905 0.000 1.417 12 I CB -1.071 36.432 38.000 -0.828 0.000 1.078 12 I HN 0.394 nan 8.210 nan 0.000 0.421 13 G N 1.115 109.229 108.800 -1.144 0.000 2.446 13 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.217 13 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.217 13 G C 1.838 176.497 174.900 -0.402 0.000 1.168 13 G CA 1.227 45.731 45.100 -0.994 0.000 0.771 13 G HN 0.508 nan 8.290 nan 0.000 0.551 14 S N 0.304 115.840 115.700 -0.274 0.000 2.383 14 S HA -0.131 4.337 4.470 -0.005 0.000 0.227 14 S C 2.063 176.519 174.600 -0.241 0.000 1.026 14 S CA 1.641 59.707 58.200 -0.224 0.000 0.981 14 S CB -0.627 62.426 63.200 -0.246 0.000 0.818 14 S HN 0.511 nan 8.310 nan 0.000 0.472 15 H N 1.479 120.389 119.070 -0.267 0.000 2.389 15 H HA 0.091 4.644 4.556 -0.005 0.000 0.299 15 H C 2.427 177.667 175.328 -0.147 0.000 1.081 15 H CA 1.862 57.800 56.048 -0.183 0.000 1.345 15 H CB -0.795 28.834 29.762 -0.223 0.000 1.393 15 H HN 0.402 nan 8.280 nan 0.000 0.520 16 T N -0.532 113.952 114.554 -0.116 0.000 2.777 16 T HA -0.162 4.185 4.350 -0.005 0.000 0.266 16 T C 2.296 176.993 174.700 -0.005 0.000 1.040 16 T CA 1.333 63.393 62.100 -0.067 0.000 1.141 16 T CB -0.571 68.238 68.868 -0.098 0.000 0.868 16 T HN 0.465 nan 8.240 nan 0.000 0.444 17 C N 1.067 120.344 119.300 -0.038 0.000 2.422 17 C HA -0.004 4.453 4.460 -0.005 0.000 0.279 17 C C 2.821 177.800 174.990 -0.017 0.000 1.305 17 C CA 0.036 59.044 59.018 -0.016 0.000 1.757 17 C CB -1.236 26.477 27.740 -0.045 0.000 1.962 17 C HN 0.348 nan 8.230 nan 0.000 0.499 18 V N 0.656 120.542 119.914 -0.046 0.000 2.295 18 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 18 V C 2.655 178.769 176.094 0.033 0.000 1.049 18 V CA 1.846 64.126 62.300 -0.032 0.000 1.024 18 V CB -0.631 31.148 31.823 -0.074 0.000 0.648 18 V HN 0.523 nan 8.190 nan 0.000 0.447 19 Q N -0.482 119.356 119.800 0.062 0.000 2.119 19 Q HA -0.089 4.248 4.340 -0.005 0.000 0.201 19 Q C 2.245 178.317 176.000 0.119 0.000 0.972 19 Q CA 1.450 57.309 55.803 0.092 0.000 0.847 19 Q CB -0.470 28.329 28.738 0.101 0.000 0.903 19 Q HN 0.565 nan 8.270 nan 0.000 0.433 20 L N 0.009 121.306 121.223 0.124 0.000 1.994 20 L HA -0.200 4.137 4.340 -0.005 0.000 0.208 20 L C 2.469 179.479 176.870 0.233 0.000 1.071 20 L CA 1.019 55.992 54.840 0.222 0.000 0.745 20 L CB -0.670 41.463 42.059 0.124 0.000 0.892 20 L HN 0.168 nan 8.230 nan 0.000 0.431 21 L N -0.785 120.505 121.223 0.111 0.000 2.012 21 L HA -0.241 4.097 4.340 -0.005 0.000 0.210 21 L C 2.881 179.774 176.870 0.038 0.000 1.073 21 L CA 1.127 56.002 54.840 0.059 0.000 0.748 21 L CB -0.627 41.446 42.059 0.023 0.000 0.891 21 L HN 0.363 nan 8.230 nan 0.000 0.431 22 Q N -0.082 119.747 119.800 0.048 0.000 2.181 22 Q HA -0.183 4.154 4.340 -0.005 0.000 0.205 22 Q C 1.565 177.579 176.000 0.024 0.000 0.980 22 Q CA 1.271 57.097 55.803 0.039 0.000 0.862 22 Q CB -0.454 28.318 28.738 0.055 0.000 0.905 22 Q HN 0.647 nan 8.270 nan 0.000 0.429 23 N N -0.804 117.920 118.700 0.040 0.000 2.398 23 N HA 0.030 4.767 4.740 -0.005 0.000 0.188 23 N C 0.658 176.026 175.510 -0.236 0.000 1.122 23 N CA 0.563 53.594 53.050 -0.031 0.000 0.866 23 N CB 0.681 39.223 38.487 0.092 0.000 0.970 23 N HN 0.354 nan 8.380 nan 0.000 0.462 24 G N 1.109 109.805 108.800 -0.173 0.000 2.157 24 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.248 24 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.248 24 G C -0.036 174.709 174.900 -0.259 0.000 0.979 24 G CA -0.212 44.770 45.100 -0.195 0.000 0.650 24 G HN 0.447 nan 8.290 nan 0.000 0.529 25 H N 1.130 120.209 119.070 0.016 0.000 2.607 25 H HA 0.274 4.828 4.556 -0.004 0.000 0.367 25 H C -0.249 175.087 175.328 0.013 0.000 1.181 25 H CA 0.247 56.304 56.048 0.015 0.000 1.402 25 H CB 0.655 30.427 29.762 0.015 0.000 1.474 25 H HN 0.279 nan 8.280 nan 0.000 0.596 26 D N 2.314 122.800 120.400 0.142 0.000 2.380 26 D HA 0.156 4.794 4.640 -0.005 0.000 0.230 26 D C -0.241 176.101 176.300 0.071 0.000 1.154 26 D CA -0.226 53.826 54.000 0.086 0.000 0.859 26 D CB 1.546 42.390 40.800 0.074 0.000 1.045 26 D HN 0.084 nan 8.370 nan 0.000 0.495 27 V N 3.701 123.638 119.914 0.038 0.000 2.398 27 V HA 0.302 4.419 4.120 -0.005 0.000 0.286 27 V C 0.131 176.198 176.094 -0.044 0.000 1.026 27 V CA -0.738 61.567 62.300 0.007 0.000 0.868 27 V CB 1.384 33.213 31.823 0.011 0.000 0.982 27 V HN 0.315 nan 8.190 nan 0.000 0.443 28 I N 6.183 126.715 120.570 -0.063 0.000 2.354 28 I HA 0.434 4.601 4.170 -0.005 0.000 0.286 28 I C -0.018 176.048 176.117 -0.085 0.000 1.007 28 I CA 0.002 61.219 61.300 -0.138 0.000 1.167 28 I CB 1.328 39.156 38.000 -0.286 0.000 1.320 28 I HN 0.404 nan 8.210 nan 0.000 0.458 29 I N 6.243 126.784 120.570 -0.047 0.000 2.396 29 I HA 0.314 4.482 4.170 -0.005 0.000 0.292 29 I C -0.522 175.544 176.117 -0.085 0.000 0.999 29 I CA -0.592 60.725 61.300 0.027 0.000 1.310 29 I CB 1.218 39.329 38.000 0.184 0.000 1.404 29 I HN 0.331 nan 8.210 nan 0.000 0.496 30 L N 6.936 128.129 121.223 -0.051 0.000 2.372 30 L HA 0.579 4.917 4.340 -0.005 0.000 0.274 30 L C -1.672 175.185 176.870 -0.021 0.000 0.988 30 L CA 0.048 54.812 54.840 -0.127 0.000 0.833 30 L CB 1.382 43.404 42.059 -0.061 0.000 1.236 30 L HN 0.660 nan 8.230 nan 0.000 0.410 31 D N 3.229 123.586 120.400 -0.072 0.000 2.927 31 D HA 0.178 4.815 4.640 -0.005 0.000 0.219 31 D C 0.180 176.529 176.300 0.082 0.000 1.248 31 D CA -0.197 53.861 54.000 0.097 0.000 0.861 31 D CB 1.997 42.954 40.800 0.261 0.000 1.677 31 D HN 0.671 nan 8.370 nan 0.000 0.511 32 N N 3.719 122.472 118.700 0.088 0.000 2.398 32 N HA -0.003 4.735 4.740 -0.005 0.000 0.188 32 N C 1.107 176.679 175.510 0.104 0.000 1.122 32 N CA 0.194 53.290 53.050 0.078 0.000 0.866 32 N CB -0.272 38.247 38.487 0.054 0.000 0.970 32 N HN 0.642 nan 8.380 nan 0.000 0.462 33 L N -0.516 120.782 121.223 0.126 0.000 4.232 33 L HA -0.308 4.030 4.340 -0.005 0.000 0.415 33 L C 1.429 178.341 176.870 0.070 0.000 1.168 33 L CA 0.555 55.457 54.840 0.104 0.000 0.966 33 L CB -2.806 39.325 42.059 0.120 0.000 2.052 33 L HN 0.550 nan 8.230 nan 0.000 0.887 34 C N -2.929 116.409 119.300 0.063 0.000 2.448 34 C HA 0.119 4.576 4.460 -0.005 0.000 0.280 34 C C 1.603 176.623 174.990 0.049 0.000 1.398 34 C CA 1.126 60.174 59.018 0.050 0.000 1.774 34 C CB -0.511 27.252 27.740 0.038 0.000 1.888 34 C HN 0.716 nan 8.230 nan 0.000 0.519 35 N N 0.466 119.197 118.700 0.053 0.000 2.307 35 N HA 0.207 4.945 4.740 -0.005 0.000 0.248 35 N C -0.530 175.015 175.510 0.057 0.000 1.322 35 N CA 0.567 53.651 53.050 0.056 0.000 0.861 35 N CB 0.858 39.378 38.487 0.055 0.000 1.303 35 N HN 0.817 nan 8.380 nan 0.000 0.498 36 S N -1.583 114.144 115.700 0.045 0.000 2.656 36 S HA 0.620 5.087 4.470 -0.005 0.000 0.273 36 S C -1.262 173.330 174.600 -0.013 0.000 1.168 36 S CA -0.920 57.288 58.200 0.013 0.000 0.817 36 S CB 2.211 65.403 63.200 -0.012 0.000 1.146 36 S HN 0.028 nan 8.310 nan 0.000 0.475 37 K N 0.000 120.347 120.400 -0.089 0.000 2.375 37 K HA 0.504 4.821 4.320 -0.005 0.000 0.249 37 K C 0.463 176.927 176.600 -0.226 0.000 0.942 37 K CA -1.007 55.217 56.287 -0.105 0.000 0.806 37 K CB 1.966 34.435 32.500 -0.052 0.000 1.227 37 K HN 0.514 nan 8.250 nan 0.000 0.430 38 R N 0.399 120.768 120.500 -0.219 0.000 2.159 38 R HA -0.151 4.186 4.340 -0.005 0.000 0.237 38 R C 1.944 178.061 176.300 -0.304 0.000 1.131 38 R CA 1.894 57.786 56.100 -0.347 0.000 0.982 38 R CB -0.235 29.914 30.300 -0.252 0.000 0.868 38 R HN 0.733 nan 8.270 nan 0.000 0.453 39 S N 0.218 115.792 115.700 -0.211 0.000 2.493 39 S HA -0.093 4.374 4.470 -0.005 0.000 0.243 39 S C 1.905 176.353 174.600 -0.253 0.000 0.991 39 S CA 1.106 59.214 58.200 -0.153 0.000 0.957 39 S CB -0.095 63.093 63.200 -0.020 0.000 0.756 39 S HN 0.204 nan 8.310 nan 0.000 0.521 40 V N 1.171 120.789 119.914 -0.493 0.000 3.041 40 V HA 0.121 4.238 4.120 -0.005 0.000 0.260 40 V C 1.954 177.833 176.094 -0.360 0.000 1.105 40 V CA 0.845 62.766 62.300 -0.631 0.000 1.125 40 V CB -0.589 30.664 31.823 -0.949 0.000 0.730 40 V HN 0.597 nan 8.190 nan 0.000 0.479 41 L N 0.862 121.889 121.223 -0.327 0.000 1.989 41 L HA -0.102 4.236 4.340 -0.005 0.000 0.211 41 L C 0.081 176.856 176.870 -0.159 0.000 1.071 41 L CA 1.983 56.663 54.840 -0.265 0.000 0.749 41 L CB -2.090 39.768 42.059 -0.336 0.000 0.890 41 L HN 0.335 nan 8.230 nan 0.000 0.431 42 P HA -0.082 nan 4.420 nan 0.000 0.221 42 P C 1.932 179.198 177.300 -0.057 0.000 1.150 42 P CA 0.935 64.004 63.100 -0.052 0.000 0.800 42 P CB 0.038 31.721 31.700 -0.029 0.000 0.787 43 V N -0.167 119.698 119.914 -0.082 0.000 2.307 43 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 43 V C 2.403 178.410 176.094 -0.144 0.000 1.045 43 V CA 1.555 63.803 62.300 -0.087 0.000 1.024 43 V CB -1.114 30.673 31.823 -0.060 0.000 0.651 43 V HN 0.014 nan 8.190 nan 0.000 0.449 44 I N 0.181 120.648 120.570 -0.172 0.000 2.264 44 I HA -0.281 3.886 4.170 -0.005 0.000 0.248 44 I C 2.573 178.618 176.117 -0.119 0.000 1.111 44 I CA 2.028 63.222 61.300 -0.177 0.000 1.382 44 I CB -0.308 37.584 38.000 -0.180 0.000 1.060 44 I HN 0.422 nan 8.210 nan 0.000 0.418 45 E N 1.183 121.333 120.200 -0.083 0.000 2.028 45 E HA -0.272 4.075 4.350 -0.005 0.000 0.191 45 E C 2.440 179.026 176.600 -0.023 0.000 0.988 45 E CA 1.068 57.451 56.400 -0.028 0.000 0.799 45 E CB -0.087 29.637 29.700 0.040 0.000 0.755 45 E HN 0.272 nan 8.360 nan 0.000 0.447 46 R N 0.337 120.816 120.500 -0.033 0.000 2.094 46 R HA -0.176 4.162 4.340 -0.005 0.000 0.239 46 R C 2.452 178.724 176.300 -0.046 0.000 1.137 46 R CA 1.813 57.896 56.100 -0.029 0.000 0.943 46 R CB -0.323 29.959 30.300 -0.030 0.000 0.850 46 R HN 0.281 nan 8.270 nan 0.000 0.433 47 L N -0.731 120.431 121.223 -0.101 0.000 2.109 47 L HA 0.023 4.360 4.340 -0.005 0.000 0.207 47 L C 2.598 179.425 176.870 -0.073 0.000 1.086 47 L CA 1.067 55.826 54.840 -0.136 0.000 0.760 47 L CB -0.553 41.287 42.059 -0.366 0.000 0.910 47 L HN 0.430 nan 8.230 nan 0.000 0.437 48 G N -0.630 108.129 108.800 -0.068 0.000 2.443 48 G HA2 -0.005 3.953 3.960 -0.005 0.000 0.219 48 G HA3 -0.005 3.953 3.960 -0.005 0.000 0.219 48 G C 1.352 176.251 174.900 -0.002 0.000 1.131 48 G CA 0.717 45.799 45.100 -0.029 0.000 0.775 48 G HN 0.545 nan 8.290 nan 0.000 0.547 49 G N -1.058 107.741 108.800 -0.003 0.000 2.148 49 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.254 49 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.254 49 G C 0.135 175.048 174.900 0.022 0.000 0.981 49 G CA 0.927 46.034 45.100 0.011 0.000 0.670 49 G HN 0.874 nan 8.290 nan 0.000 0.528 50 K N -0.782 119.635 120.400 0.028 0.000 2.578 50 K HA 0.436 4.753 4.320 -0.005 0.000 0.269 50 K C -0.974 175.669 176.600 0.072 0.000 0.941 50 K CA -0.859 55.459 56.287 0.052 0.000 0.847 50 K CB 1.075 33.597 32.500 0.036 0.000 1.397 50 K HN 0.274 nan 8.250 nan 0.000 0.422 51 H N 3.990 123.064 119.070 0.006 0.000 2.742 51 H HA 0.323 4.877 4.556 -0.005 0.000 0.302 51 H C -2.243 173.097 175.328 0.021 0.000 1.069 51 H CA -1.100 54.954 56.048 0.010 0.000 1.446 51 H CB 0.977 30.747 29.762 0.014 0.000 1.462 51 H HN 0.232 nan 8.280 nan 0.000 0.499 52 P HA 0.180 nan 4.420 nan 0.000 0.300 52 P C -0.667 176.302 177.300 -0.552 0.000 1.326 52 P CA -0.742 62.144 63.100 -0.357 0.000 0.844 52 P CB 1.619 33.197 31.700 -0.204 0.000 0.992 53 T N 3.215 117.606 114.554 -0.271 0.000 2.918 53 T HA 0.283 4.630 4.350 -0.005 0.000 0.302 53 T C -0.331 174.355 174.700 -0.024 0.000 1.045 53 T CA 0.504 62.534 62.100 -0.116 0.000 1.114 53 T CB -0.046 68.797 68.868 -0.042 0.000 0.965 53 T HN 0.289 nan 8.240 nan 0.000 0.540 54 F N 2.917 122.809 119.950 -0.097 0.000 2.520 54 F HA 0.637 5.162 4.527 -0.004 0.000 0.322 54 F C -1.232 174.545 175.800 -0.038 0.000 1.103 54 F CA -1.121 56.835 58.000 -0.073 0.000 0.926 54 F CB 1.298 40.268 39.000 -0.050 0.000 1.154 54 F HN 0.273 nan 8.300 nan 0.000 0.453 55 V N 5.342 124.692 119.914 -0.940 0.000 2.525 55 V HA 0.256 4.374 4.120 -0.005 0.000 0.299 55 V C -0.612 174.800 176.094 -1.136 0.000 1.034 55 V CA -0.944 60.892 62.300 -0.774 0.000 0.863 55 V CB 1.552 33.161 31.823 -0.358 0.000 0.999 55 V HN 0.779 nan 8.190 nan 0.000 0.423 56 E N 3.137 122.835 120.200 -0.836 0.000 2.180 56 E HA 0.603 4.950 4.350 -0.005 0.000 0.283 56 E C 0.167 176.647 176.600 -0.200 0.000 1.061 56 E CA 0.168 56.308 56.400 -0.433 0.000 0.861 56 E CB 0.984 30.671 29.700 -0.022 0.000 1.056 56 E HN 0.959 nan 8.360 nan 0.000 0.407 57 G N 3.446 112.162 108.800 -0.139 0.000 2.466 57 G HA2 0.079 4.036 3.960 -0.005 0.000 0.291 57 G HA3 0.079 4.036 3.960 -0.005 0.000 0.291 57 G C -1.727 173.160 174.900 -0.021 0.000 1.460 57 G CA -0.767 44.295 45.100 -0.063 0.000 0.791 57 G HN 0.485 nan 8.290 nan 0.000 0.505 58 D N 0.222 120.623 120.400 0.002 0.000 2.192 58 D HA 0.285 4.923 4.640 -0.005 0.000 0.246 58 D C 1.998 178.318 176.300 0.033 0.000 1.042 58 D CA -0.602 53.414 54.000 0.026 0.000 0.847 58 D CB 1.750 42.566 40.800 0.027 0.000 1.186 58 D HN 0.435 nan 8.370 nan 0.000 0.461 59 I N 1.114 121.720 120.570 0.061 0.000 2.530 59 I HA -0.181 3.986 4.170 -0.005 0.000 0.257 59 I C 1.541 177.679 176.117 0.036 0.000 1.179 59 I CA 0.771 62.108 61.300 0.061 0.000 1.440 59 I CB -0.071 38.003 38.000 0.124 0.000 1.087 59 I HN 0.128 nan 8.210 nan 0.000 0.440 60 R N 1.188 121.711 120.500 0.037 0.000 2.276 60 R HA 0.041 4.378 4.340 -0.005 0.000 0.203 60 R C 0.645 176.953 176.300 0.013 0.000 1.017 60 R CA 0.172 56.286 56.100 0.025 0.000 1.010 60 R CB -0.452 29.865 30.300 0.030 0.000 0.900 60 R HN 0.325 nan 8.270 nan 0.000 0.469 61 N N 1.972 120.680 118.700 0.012 0.000 2.663 61 N HA -0.051 4.686 4.740 -0.005 0.000 0.250 61 N C 0.502 176.013 175.510 0.003 0.000 1.129 61 N CA 0.189 53.242 53.050 0.006 0.000 0.995 61 N CB 0.691 39.182 38.487 0.006 0.000 1.324 61 N HN 0.186 nan 8.380 nan 0.000 0.512 62 E N 2.569 122.768 120.200 -0.002 0.000 2.085 62 E HA -0.215 4.132 4.350 -0.005 0.000 0.194 62 E C 1.345 177.943 176.600 -0.003 0.000 0.994 62 E CA 1.232 57.628 56.400 -0.006 0.000 0.801 62 E CB 0.157 29.849 29.700 -0.013 0.000 0.743 62 E HN 0.671 nan 8.360 nan 0.000 0.453 63 A N 1.052 123.870 122.820 -0.004 0.000 1.902 63 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 63 A C 2.136 179.722 177.584 0.003 0.000 1.181 63 A CA 1.381 53.416 52.037 -0.004 0.000 0.623 63 A CB -0.651 18.345 19.000 -0.007 0.000 0.818 63 A HN 0.377 nan 8.150 nan 0.000 0.443 64 L N -1.025 120.202 121.223 0.006 0.000 2.046 64 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 64 L C 2.298 179.180 176.870 0.020 0.000 1.077 64 L CA 1.955 56.802 54.840 0.011 0.000 0.747 64 L CB -0.475 41.587 42.059 0.004 0.000 0.896 64 L HN 0.277 nan 8.230 nan 0.000 0.432 65 M N -0.900 118.710 119.600 0.015 0.000 2.117 65 M HA -0.155 4.323 4.480 -0.005 0.000 0.262 65 M C 2.206 178.528 176.300 0.037 0.000 1.065 65 M CA 2.072 57.386 55.300 0.022 0.000 1.114 65 M CB -1.850 30.758 32.600 0.012 0.000 1.361 65 M HN 0.288 nan 8.290 nan 0.000 0.408 66 T N -0.126 114.445 114.554 0.028 0.000 2.746 66 T HA -0.179 4.168 4.350 -0.005 0.000 0.267 66 T C 1.795 176.532 174.700 0.063 0.000 1.039 66 T CA 1.621 63.742 62.100 0.035 0.000 1.142 66 T CB -0.201 68.671 68.868 0.007 0.000 0.866 66 T HN 0.475 nan 8.240 nan 0.000 0.444 67 E N 0.570 120.801 120.200 0.052 0.000 2.058 67 E HA -0.118 4.229 4.350 -0.005 0.000 0.194 67 E C 2.116 178.799 176.600 0.138 0.000 0.997 67 E CA 1.045 57.492 56.400 0.077 0.000 0.801 67 E CB -0.231 29.497 29.700 0.047 0.000 0.746 67 E HN 0.481 nan 8.360 nan 0.000 0.450 68 I N 0.652 121.301 120.570 0.131 0.000 2.179 68 I HA -0.297 3.870 4.170 -0.005 0.000 0.242 68 I C 2.387 178.629 176.117 0.207 0.000 1.088 68 I CA 0.880 62.305 61.300 0.209 0.000 1.357 68 I CB -0.197 37.867 38.000 0.107 0.000 1.051 68 I HN 0.201 nan 8.210 nan 0.000 0.409 69 L N -0.179 121.123 121.223 0.133 0.000 2.043 69 L HA -0.306 4.032 4.340 -0.005 0.000 0.212 69 L C 2.750 179.692 176.870 0.120 0.000 1.075 69 L CA 1.587 56.492 54.840 0.108 0.000 0.752 69 L CB -0.929 41.177 42.059 0.078 0.000 0.891 69 L HN 0.445 nan 8.230 nan 0.000 0.432 70 H N 0.155 119.247 119.070 0.037 0.000 2.284 70 H HA -0.152 4.402 4.556 -0.004 0.000 0.304 70 H C 1.684 177.010 175.328 -0.004 0.000 1.069 70 H CA 1.788 57.844 56.048 0.013 0.000 1.327 70 H CB 0.162 29.925 29.762 0.003 0.000 1.387 70 H HN 0.270 nan 8.280 nan 0.000 0.498 71 D N 0.218 120.633 120.400 0.025 0.000 2.149 71 D HA -0.145 4.492 4.640 -0.005 0.000 0.198 71 D C 1.687 177.804 176.300 -0.305 0.000 0.990 71 D CA 1.170 55.075 54.000 -0.159 0.000 0.839 71 D CB -0.427 40.279 40.800 -0.157 0.000 0.948 71 D HN 0.617 nan 8.370 nan 0.000 0.460 72 H N -0.424 118.625 119.070 -0.036 0.000 2.526 72 H HA 0.436 4.989 4.556 -0.005 0.000 0.274 72 H C 0.586 175.887 175.328 -0.045 0.000 0.999 72 H CA 0.464 56.494 56.048 -0.030 0.000 1.157 72 H CB 0.383 30.141 29.762 -0.006 0.000 1.407 72 H HN -0.005 nan 8.280 nan 0.000 0.568 73 A N 1.635 124.445 122.820 -0.016 0.000 2.466 73 A HA -0.198 4.120 4.320 -0.005 0.000 0.295 73 A C 0.371 177.961 177.584 0.010 0.000 1.465 73 A CA 0.121 52.136 52.037 -0.036 0.000 0.744 73 A CB -2.344 16.618 19.000 -0.064 0.000 1.098 73 A HN 0.261 nan 8.150 nan 0.000 0.402 74 I N 0.811 121.398 120.570 0.028 0.000 2.588 74 I HA 0.082 4.249 4.170 -0.005 0.000 0.283 74 I C 1.050 177.162 176.117 -0.009 0.000 1.119 74 I CA 0.252 61.564 61.300 0.021 0.000 1.419 74 I CB 0.462 38.479 38.000 0.029 0.000 1.394 74 I HN 0.468 nan 8.210 nan 0.000 0.562 75 D N 2.684 123.076 120.400 -0.012 0.000 2.323 75 D HA 0.014 4.652 4.640 -0.005 0.000 0.218 75 D C 0.896 177.164 176.300 -0.055 0.000 0.973 75 D CA 0.937 54.918 54.000 -0.032 0.000 0.890 75 D CB 0.689 41.481 40.800 -0.013 0.000 1.011 75 D HN 0.567 nan 8.370 nan 0.000 0.499 76 T N -0.144 114.386 114.554 -0.039 0.000 2.894 76 T HA 0.488 4.835 4.350 -0.005 0.000 0.309 76 T C -1.851 172.840 174.700 -0.015 0.000 1.208 76 T CA -0.611 61.465 62.100 -0.041 0.000 1.016 76 T CB 1.861 70.698 68.868 -0.051 0.000 1.192 76 T HN -0.273 nan 8.240 nan 0.000 0.491 77 V N 5.047 124.973 119.914 0.020 0.000 2.483 77 V HA 0.523 4.640 4.120 -0.005 0.000 0.297 77 V C -0.279 175.754 176.094 -0.102 0.000 1.027 77 V CA -0.794 61.531 62.300 0.042 0.000 0.855 77 V CB 1.505 33.453 31.823 0.208 0.000 0.995 77 V HN 0.785 nan 8.190 nan 0.000 0.424 78 I N 4.316 124.802 120.570 -0.140 0.000 2.307 78 I HA 0.321 4.488 4.170 -0.005 0.000 0.289 78 I C -0.292 175.636 176.117 -0.314 0.000 1.021 78 I CA -0.510 60.608 61.300 -0.303 0.000 1.224 78 I CB 0.721 38.557 38.000 -0.273 0.000 1.376 78 I HN 0.646 nan 8.210 nan 0.000 0.470 79 H N 6.828 125.576 119.070 -0.537 0.000 2.818 79 H HA 0.312 4.866 4.556 -0.004 0.000 0.269 79 H C -0.258 174.933 175.328 -0.228 0.000 1.277 79 H CA -0.683 55.210 56.048 -0.260 0.000 1.290 79 H CB 0.269 29.945 29.762 -0.143 0.000 1.479 79 H HN 0.427 nan 8.280 nan 0.000 0.507 80 F N 2.204 122.102 119.950 -0.086 0.000 2.656 80 F HA 0.330 4.855 4.527 -0.004 0.000 0.291 80 F C 1.710 177.402 175.800 -0.180 0.000 1.122 80 F CA 0.423 58.344 58.000 -0.132 0.000 1.427 80 F CB -0.222 38.750 39.000 -0.048 0.000 1.125 80 F HN 0.537 nan 8.300 nan 0.000 0.583 81 A N 0.767 123.598 122.820 0.020 0.000 2.540 81 A HA 0.494 4.811 4.320 -0.005 0.000 0.239 81 A C 0.740 178.330 177.584 0.009 0.000 1.061 81 A CA 0.998 53.083 52.037 0.081 0.000 0.758 81 A CB -0.719 18.413 19.000 0.220 0.000 0.991 81 A HN 0.534 nan 8.150 nan 0.000 0.502 82 G N 0.156 108.993 108.800 0.062 0.000 2.324 82 G HA2 0.416 4.373 3.960 -0.005 0.000 0.293 82 G HA3 0.416 4.373 3.960 -0.005 0.000 0.293 82 G C -1.248 173.654 174.900 0.004 0.000 1.297 82 G CA -1.005 44.125 45.100 0.049 0.000 0.853 82 G HN 0.784 nan 8.290 nan 0.000 0.535 83 L N 0.208 121.370 121.223 -0.102 0.000 2.334 83 L HA 0.590 4.927 4.340 -0.005 0.000 0.277 83 L C 0.881 177.776 176.870 0.042 0.000 1.075 83 L CA -0.550 54.132 54.840 -0.263 0.000 0.804 83 L CB 1.815 43.279 42.059 -0.992 0.000 1.174 83 L HN 0.925 nan 8.230 nan 0.000 0.438 84 K N 0.665 121.127 120.400 0.104 0.000 2.586 84 K HA 0.411 4.729 4.320 -0.005 0.000 0.198 84 K C -0.297 176.135 176.600 -0.280 0.000 1.170 84 K CA -0.342 55.898 56.287 -0.079 0.000 1.069 84 K CB 0.999 33.493 32.500 -0.010 0.000 0.944 84 K HN 0.406 nan 8.250 nan 0.000 0.572 85 A N 1.150 124.000 122.820 0.050 0.000 2.252 85 A HA 0.438 4.755 4.320 -0.005 0.000 0.309 85 A C 1.120 178.583 177.584 -0.202 0.000 1.285 85 A CA -0.756 51.250 52.037 -0.053 0.000 0.900 85 A CB 0.644 19.681 19.000 0.062 0.000 1.157 85 A HN 0.058 nan 8.150 nan 0.000 0.536 86 V N 3.876 123.645 119.914 -0.242 0.000 2.255 86 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 86 V C 2.808 178.801 176.094 -0.169 0.000 1.051 86 V CA 2.805 64.995 62.300 -0.183 0.000 1.018 86 V CB -1.335 30.437 31.823 -0.085 0.000 0.641 86 V HN 0.994 nan 8.190 nan 0.000 0.445 87 G N -0.714 108.020 108.800 -0.111 0.000 2.491 87 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.218 87 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.218 87 G C 1.547 176.382 174.900 -0.109 0.000 1.180 87 G CA 1.091 46.138 45.100 -0.089 0.000 0.774 87 G HN 0.593 nan 8.290 nan 0.000 0.562 88 E N 0.834 120.972 120.200 -0.104 0.000 2.118 88 E HA -0.194 4.154 4.350 -0.005 0.000 0.195 88 E C 2.720 179.155 176.600 -0.274 0.000 0.992 88 E CA 1.578 57.926 56.400 -0.086 0.000 0.804 88 E CB -0.208 29.527 29.700 0.057 0.000 0.741 88 E HN 0.541 nan 8.360 nan 0.000 0.458 89 S N -0.212 115.086 115.700 -0.670 0.000 2.383 89 S HA -0.153 4.314 4.470 -0.005 0.000 0.229 89 S C 2.077 176.459 174.600 -0.363 0.000 1.030 89 S CA 1.375 58.989 58.200 -0.977 0.000 1.002 89 S CB -0.609 61.880 63.200 -1.184 0.000 0.829 89 S HN 0.180 nan 8.310 nan 0.000 0.467 90 V N 1.974 121.757 119.914 -0.218 0.000 2.343 90 V HA -0.140 3.977 4.120 -0.005 0.000 0.247 90 V C 2.966 179.029 176.094 -0.052 0.000 1.051 90 V CA 1.883 64.125 62.300 -0.097 0.000 1.036 90 V CB -0.786 30.995 31.823 -0.070 0.000 0.654 90 V HN 0.506 nan 8.190 nan 0.000 0.451 91 Q N 0.280 120.048 119.800 -0.054 0.000 2.187 91 Q HA -0.020 4.317 4.340 -0.005 0.000 0.199 91 Q C 0.839 176.852 176.000 0.023 0.000 0.957 91 Q CA 0.947 56.746 55.803 -0.007 0.000 0.857 91 Q CB -0.016 28.724 28.738 0.002 0.000 0.929 91 Q HN 0.583 nan 8.270 nan 0.000 0.453 92 K N 0.374 120.790 120.400 0.026 0.000 3.029 92 K HA 0.184 4.501 4.320 -0.005 0.000 0.169 92 K C -2.072 174.617 176.600 0.148 0.000 1.090 92 K CA -1.121 55.227 56.287 0.103 0.000 0.883 92 K CB 1.587 34.181 32.500 0.156 0.000 1.080 92 K HN -0.143 nan 8.250 nan 0.000 0.613 93 P HA -0.238 nan 4.420 nan 0.000 0.214 93 P C 1.199 178.660 177.300 0.268 0.000 1.163 93 P CA 1.305 64.490 63.100 0.143 0.000 0.889 93 P CB 0.236 32.074 31.700 0.231 0.000 0.790 94 L N -0.295 121.090 121.223 0.271 0.000 2.043 94 L HA -0.195 4.142 4.340 -0.005 0.000 0.212 94 L C 2.690 179.693 176.870 0.222 0.000 1.075 94 L CA 1.789 56.791 54.840 0.269 0.000 0.752 94 L CB -1.127 41.033 42.059 0.169 0.000 0.891 94 L HN 0.064 nan 8.230 nan 0.000 0.432 95 E N -0.765 119.550 120.200 0.192 0.000 2.110 95 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 95 E C 2.150 178.780 176.600 0.050 0.000 0.988 95 E CA 1.262 57.736 56.400 0.122 0.000 0.804 95 E CB -0.094 29.686 29.700 0.134 0.000 0.745 95 E HN 0.463 nan 8.360 nan 0.000 0.458 96 Y N -0.497 119.797 120.300 -0.011 0.000 2.163 96 Y HA -0.226 4.321 4.550 -0.005 0.000 0.288 96 Y C 2.072 177.899 175.900 -0.121 0.000 1.136 96 Y CA 1.298 59.339 58.100 -0.097 0.000 1.147 96 Y CB -0.551 37.794 38.460 -0.192 0.000 0.987 96 Y HN 0.116 nan 8.280 nan 0.000 0.509 97 Y N -0.442 119.970 120.300 0.187 0.000 2.242 97 Y HA -0.198 4.349 4.550 -0.004 0.000 0.291 97 Y C 2.278 178.219 175.900 0.068 0.000 1.137 97 Y CA 1.341 59.505 58.100 0.106 0.000 1.181 97 Y CB -0.711 37.796 38.460 0.079 0.000 0.989 97 Y HN 0.136 nan 8.280 nan 0.000 0.527 98 D N -0.342 120.175 120.400 0.195 0.000 2.084 98 D HA -0.171 4.466 4.640 -0.005 0.000 0.196 98 D C 1.826 178.173 176.300 0.079 0.000 0.985 98 D CA 1.507 55.577 54.000 0.116 0.000 0.826 98 D CB -0.244 40.610 40.800 0.089 0.000 0.978 98 D HN 0.161 nan 8.370 nan 0.000 0.456 99 N N -0.078 118.645 118.700 0.039 0.000 2.106 99 N HA -0.107 4.631 4.740 -0.005 0.000 0.188 99 N C 1.444 177.003 175.510 0.080 0.000 1.029 99 N CA 0.917 53.983 53.050 0.026 0.000 0.848 99 N CB -0.223 38.226 38.487 -0.064 0.000 1.007 99 N HN 0.242 nan 8.380 nan 0.000 0.423 100 N N 0.514 119.261 118.700 0.077 0.000 2.182 100 N HA -0.027 4.710 4.740 -0.005 0.000 0.186 100 N C 2.042 177.642 175.510 0.149 0.000 1.036 100 N CA 0.616 53.747 53.050 0.135 0.000 0.850 100 N CB -0.677 37.878 38.487 0.113 0.000 1.010 100 N HN -0.025 nan 8.380 nan 0.000 0.432 101 V N 1.603 121.603 119.914 0.143 0.000 2.255 101 V HA -0.127 3.990 4.120 -0.005 0.000 0.243 101 V C 2.083 178.214 176.094 0.062 0.000 1.038 101 V CA 1.691 64.059 62.300 0.113 0.000 1.008 101 V CB -0.761 31.162 31.823 0.166 0.000 0.645 101 V HN 0.296 nan 8.190 nan 0.000 0.449 102 N N 0.933 119.677 118.700 0.074 0.000 2.188 102 N HA -0.070 4.667 4.740 -0.005 0.000 0.184 102 N C 1.804 177.334 175.510 0.033 0.000 1.018 102 N CA 1.493 54.566 53.050 0.038 0.000 0.858 102 N CB -0.431 38.081 38.487 0.042 0.000 0.989 102 N HN 0.375 nan 8.380 nan 0.000 0.426 103 G N -0.992 107.849 108.800 0.069 0.000 2.418 103 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.217 103 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.217 103 G C 1.475 176.409 174.900 0.057 0.000 1.158 103 G CA 1.448 46.597 45.100 0.083 0.000 0.771 103 G HN 0.375 nan 8.290 nan 0.000 0.545 104 T N 1.188 115.796 114.554 0.090 0.000 2.777 104 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 104 T C 2.243 176.864 174.700 -0.132 0.000 1.040 104 T CA 1.093 63.176 62.100 -0.029 0.000 1.141 104 T CB -0.254 68.626 68.868 0.019 0.000 0.868 104 T HN 0.127 nan 8.240 nan 0.000 0.444 105 L N 1.679 122.844 121.223 -0.098 0.000 2.013 105 L HA -0.123 4.214 4.340 -0.005 0.000 0.212 105 L C 2.435 179.241 176.870 -0.107 0.000 1.073 105 L CA 1.769 56.537 54.840 -0.120 0.000 0.753 105 L CB -0.453 41.557 42.059 -0.082 0.000 0.890 105 L HN 0.038 nan 8.230 nan 0.000 0.432 106 R N -0.705 119.755 120.500 -0.068 0.000 2.081 106 R HA -0.137 4.200 4.340 -0.005 0.000 0.235 106 R C 2.205 178.468 176.300 -0.062 0.000 1.131 106 R CA 1.637 57.706 56.100 -0.052 0.000 0.960 106 R CB -1.237 29.049 30.300 -0.023 0.000 0.856 106 R HN 0.377 nan 8.270 nan 0.000 0.436 107 L N 1.998 123.170 121.223 -0.086 0.000 2.017 107 L HA -0.106 4.232 4.340 -0.005 0.000 0.208 107 L C 2.346 179.165 176.870 -0.084 0.000 1.073 107 L CA 1.508 56.297 54.840 -0.086 0.000 0.745 107 L CB -0.596 41.365 42.059 -0.164 0.000 0.894 107 L HN 0.210 nan 8.230 nan 0.000 0.432 108 I N -3.779 116.690 120.570 -0.169 0.000 2.394 108 I HA -0.172 3.995 4.170 -0.005 0.000 0.251 108 I C 2.197 178.278 176.117 -0.061 0.000 1.136 108 I CA 1.488 62.697 61.300 -0.151 0.000 1.425 108 I CB -0.832 36.930 38.000 -0.396 0.000 1.079 108 I HN 0.118 nan 8.210 nan 0.000 0.425 109 S N 1.570 117.214 115.700 -0.093 0.000 2.382 109 S HA -0.061 4.406 4.470 -0.005 0.000 0.228 109 S C 2.288 176.881 174.600 -0.012 0.000 1.027 109 S CA 1.464 59.626 58.200 -0.063 0.000 0.991 109 S CB -0.382 62.777 63.200 -0.070 0.000 0.823 109 S HN 0.713 nan 8.310 nan 0.000 0.469 110 A N 1.347 124.164 122.820 -0.006 0.000 1.897 110 A HA 0.033 4.351 4.320 -0.005 0.000 0.215 110 A C 2.115 179.725 177.584 0.044 0.000 1.181 110 A CA 1.146 53.192 52.037 0.014 0.000 0.620 110 A CB -0.563 18.442 19.000 0.009 0.000 0.821 110 A HN 0.449 nan 8.150 nan 0.000 0.443 111 M N -0.947 118.693 119.600 0.068 0.000 2.108 111 M HA -0.181 4.296 4.480 -0.005 0.000 0.261 111 M C 2.362 178.756 176.300 0.156 0.000 1.066 111 M CA 1.289 56.648 55.300 0.098 0.000 1.107 111 M CB -0.331 32.351 32.600 0.137 0.000 1.356 111 M HN 0.265 nan 8.290 nan 0.000 0.406 112 R N 0.199 120.829 120.500 0.216 0.000 2.073 112 R HA -0.063 4.275 4.340 -0.005 0.000 0.234 112 R C 2.272 178.630 176.300 0.096 0.000 1.134 112 R CA 1.765 57.981 56.100 0.193 0.000 0.952 112 R CB -1.174 29.186 30.300 0.099 0.000 0.850 112 R HN 0.428 nan 8.270 nan 0.000 0.433 113 A N 0.871 123.725 122.820 0.056 0.000 1.972 113 A HA -0.056 4.261 4.320 -0.005 0.000 0.219 113 A C 2.102 179.709 177.584 0.037 0.000 1.169 113 A CA 1.838 53.893 52.037 0.031 0.000 0.635 113 A CB -0.324 18.681 19.000 0.010 0.000 0.810 113 A HN 0.360 nan 8.150 nan 0.000 0.446 114 A N -1.661 121.189 122.820 0.051 0.000 2.275 114 A HA 0.324 4.641 4.320 -0.005 0.000 0.212 114 A C 0.872 178.487 177.584 0.051 0.000 1.201 114 A CA 0.787 52.864 52.037 0.066 0.000 0.843 114 A CB -0.438 18.609 19.000 0.078 0.000 0.873 114 A HN 0.803 nan 8.150 nan 0.000 0.492 115 N N -1.363 117.361 118.700 0.041 0.000 2.780 115 N HA -0.141 4.596 4.740 -0.005 0.000 0.248 115 N C -0.823 174.655 175.510 -0.055 0.000 1.102 115 N CA 0.840 53.901 53.050 0.018 0.000 0.697 115 N CB -1.880 36.623 38.487 0.026 0.000 1.028 115 N HN 0.177 nan 8.380 nan 0.000 0.554 116 V N 1.013 120.867 119.914 -0.101 0.000 2.481 116 V HA 0.375 4.493 4.120 -0.005 0.000 0.286 116 V C 1.209 176.945 176.094 -0.597 0.000 1.042 116 V CA 0.206 62.366 62.300 -0.233 0.000 0.928 116 V CB 1.739 33.471 31.823 -0.152 0.000 0.986 116 V HN 0.425 nan 8.190 nan 0.000 0.462 117 K N 1.438 121.396 120.400 -0.736 0.000 2.562 117 K HA 0.349 4.667 4.320 -0.005 0.000 0.201 117 K C -0.275 175.802 176.600 -0.872 0.000 1.131 117 K CA -0.495 54.971 56.287 -1.368 0.000 1.059 117 K CB 0.527 32.462 32.500 -0.943 0.000 0.913 117 K HN 0.480 nan 8.250 nan 0.000 0.563 118 N N 1.421 119.824 118.700 -0.495 0.000 2.392 118 N HA 0.358 5.096 4.740 -0.005 0.000 0.283 118 N C -1.878 173.627 175.510 -0.008 0.000 1.003 118 N CA -0.274 52.671 53.050 -0.176 0.000 0.892 118 N CB 1.284 39.711 38.487 -0.099 0.000 1.193 118 N HN 0.085 nan 8.380 nan 0.000 0.487 119 F N 2.076 121.993 119.950 -0.055 0.000 2.578 119 F HA 0.588 5.113 4.527 -0.004 0.000 0.311 119 F C -1.179 174.683 175.800 0.104 0.000 1.094 119 F CA -0.946 57.084 58.000 0.050 0.000 0.923 119 F CB 1.351 40.477 39.000 0.210 0.000 1.230 119 F HN 0.274 nan 8.300 nan 0.000 0.450 120 I N 6.139 126.476 120.570 -0.389 0.000 2.447 120 I HA 0.278 4.446 4.170 -0.005 0.000 0.287 120 I C -1.520 174.297 176.117 -0.500 0.000 1.023 120 I CA -0.784 60.337 61.300 -0.299 0.000 1.083 120 I CB 1.796 39.681 38.000 -0.191 0.000 1.245 120 I HN 0.412 nan 8.210 nan 0.000 0.434 121 F N 5.118 124.830 119.950 -0.397 0.000 2.436 121 F HA 0.418 4.943 4.527 -0.004 0.000 0.340 121 F C 0.345 175.999 175.800 -0.243 0.000 1.113 121 F CA -0.614 57.199 58.000 -0.312 0.000 1.022 121 F CB 1.737 40.724 39.000 -0.022 0.000 1.128 121 F HN 0.280 nan 8.300 nan 0.000 0.466 122 S N 4.456 119.640 115.700 -0.860 0.000 2.700 122 S HA 0.153 4.620 4.470 -0.005 0.000 0.321 122 S C 0.322 173.968 174.600 -1.591 0.000 1.161 122 S CA -0.114 57.474 58.200 -1.019 0.000 1.078 122 S CB -0.091 62.811 63.200 -0.496 0.000 1.302 122 S HN 0.701 nan 8.310 nan 0.000 0.540 123 S N 2.156 117.085 115.700 -1.286 0.000 2.566 123 S HA 0.769 5.237 4.470 -0.005 0.000 0.277 123 S C 0.019 174.206 174.600 -0.687 0.000 1.150 123 S CA -0.508 57.157 58.200 -0.892 0.000 1.032 123 S CB 1.177 64.115 63.200 -0.437 0.000 1.157 123 S HN 0.615 nan 8.310 nan 0.000 0.507 124 S N -1.299 114.159 115.700 -0.404 0.000 2.543 124 S HA 0.560 5.027 4.470 -0.005 0.000 0.274 124 S C 0.263 174.702 174.600 -0.267 0.000 1.149 124 S CA 0.037 58.076 58.200 -0.268 0.000 0.866 124 S CB 0.762 63.828 63.200 -0.223 0.000 1.111 124 S HN 1.049 nan 8.310 nan 0.000 0.457 125 A N 2.287 124.917 122.820 -0.316 0.000 2.131 125 A HA -0.011 4.306 4.320 -0.005 0.000 0.220 125 A C 2.111 179.597 177.584 -0.163 0.000 1.158 125 A CA 2.410 54.249 52.037 -0.330 0.000 0.665 125 A CB -1.549 16.987 19.000 -0.774 0.000 0.795 125 A HN 1.496 nan 8.150 nan 0.000 0.460 126 T N -1.285 113.173 114.554 -0.159 0.000 2.849 126 T HA -0.170 4.178 4.350 -0.005 0.000 0.270 126 T C 1.713 176.302 174.700 -0.184 0.000 1.066 126 T CA 1.563 63.586 62.100 -0.129 0.000 1.130 126 T CB -1.400 67.435 68.868 -0.055 0.000 0.864 126 T HN 0.898 nan 8.240 nan 0.000 0.481 127 V N -1.326 118.419 119.914 -0.282 0.000 2.568 127 V HA -0.153 3.964 4.120 -0.005 0.000 0.253 127 V C 2.182 178.062 176.094 -0.356 0.000 1.072 127 V CA 1.087 63.187 62.300 -0.334 0.000 1.084 127 V CB -1.642 29.937 31.823 -0.408 0.000 0.676 127 V HN 0.496 nan 8.190 nan 0.000 0.469 128 Y N 2.448 122.566 120.300 -0.303 0.000 2.571 128 Y HA 0.418 4.966 4.550 -0.004 0.000 0.294 128 Y C 2.102 177.814 175.900 -0.313 0.000 1.141 128 Y CA 0.512 58.372 58.100 -0.399 0.000 1.308 128 Y CB -0.983 36.937 38.460 -0.901 0.000 1.002 128 Y HN 0.588 nan 8.280 nan 0.000 0.551 129 G N 0.377 109.111 108.800 -0.109 0.000 2.578 129 G HA2 -0.368 3.590 3.960 -0.005 0.000 0.275 129 G HA3 -0.368 3.590 3.960 -0.005 0.000 0.275 129 G C -0.290 174.579 174.900 -0.052 0.000 1.271 129 G CA 0.125 45.182 45.100 -0.071 0.000 0.941 129 G HN 0.304 nan 8.290 nan 0.000 0.564 130 D N 0.956 121.347 120.400 -0.016 0.000 2.600 130 D HA 0.359 4.997 4.640 -0.005 0.000 0.226 130 D C 0.704 177.015 176.300 0.019 0.000 1.119 130 D CA 0.058 54.072 54.000 0.022 0.000 1.051 130 D CB -0.055 40.762 40.800 0.028 0.000 1.106 130 D HN 0.500 nan 8.370 nan 0.000 0.491 131 Q N 3.003 122.822 119.800 0.032 0.000 2.314 131 Q HA 0.268 4.605 4.340 -0.005 0.000 0.257 131 Q C -1.896 174.178 176.000 0.125 0.000 0.975 131 Q CA -1.438 54.379 55.803 0.023 0.000 0.933 131 Q CB 1.615 30.288 28.738 -0.109 0.000 1.195 131 Q HN 0.124 nan 8.270 nan 0.000 0.426 132 P HA -0.074 nan 4.420 nan 0.000 0.220 132 P C -0.837 176.477 177.300 0.023 0.000 1.152 132 P CA 0.832 63.949 63.100 0.028 0.000 0.812 132 P CB 0.278 31.969 31.700 -0.015 0.000 0.792 133 K N 0.804 121.183 120.400 -0.034 0.000 2.349 133 K HA 0.431 4.748 4.320 -0.005 0.000 0.288 133 K C -0.031 176.709 176.600 0.234 0.000 1.058 133 K CA 0.099 56.389 56.287 0.006 0.000 0.953 133 K CB 0.390 32.713 32.500 -0.294 0.000 0.997 133 K HN 0.062 nan 8.250 nan 0.000 0.477 134 I N 4.369 124.961 120.570 0.037 0.000 2.569 134 I HA 0.281 4.448 4.170 -0.005 0.000 0.290 134 I C -2.112 173.803 176.117 -0.336 0.000 1.088 134 I CA -2.244 58.885 61.300 -0.285 0.000 1.047 134 I CB 2.227 39.914 38.000 -0.522 0.000 1.237 134 I HN 0.568 nan 8.210 nan 0.000 0.421 135 P HA 0.231 nan 4.420 nan 0.000 0.276 135 P C -1.418 175.694 177.300 -0.312 0.000 1.261 135 P CA -0.335 62.324 63.100 -0.735 0.000 0.800 135 P CB 0.333 31.607 31.700 -0.710 0.000 1.066 136 Y N -0.802 119.201 120.300 -0.495 0.000 2.402 136 Y HA 0.262 4.809 4.550 -0.004 0.000 0.333 136 Y C 0.696 176.021 175.900 -0.958 0.000 1.076 136 Y CA -0.630 56.950 58.100 -0.867 0.000 1.299 136 Y CB -0.148 37.716 38.460 -0.995 0.000 1.197 136 Y HN -0.059 nan 8.280 nan 0.000 0.517 137 V N 3.696 122.703 119.914 -1.512 0.000 2.581 137 V HA 0.226 4.343 4.120 -0.005 0.000 0.303 137 V C 0.625 176.468 176.094 -0.418 0.000 1.041 137 V CA -1.005 60.813 62.300 -0.804 0.000 0.907 137 V CB 1.790 33.204 31.823 -0.682 0.000 0.994 137 V HN 0.673 nan 8.190 nan 0.000 0.442 138 E N 1.592 121.759 120.200 -0.055 0.000 2.267 138 E HA -0.165 4.182 4.350 -0.005 0.000 0.197 138 E C 2.052 178.705 176.600 0.089 0.000 0.998 138 E CA 1.375 57.831 56.400 0.093 0.000 0.830 138 E CB -0.081 29.645 29.700 0.043 0.000 0.751 138 E HN 0.876 nan 8.360 nan 0.000 0.491 139 S N -0.141 115.600 115.700 0.069 0.000 2.489 139 S HA -0.006 4.461 4.470 -0.005 0.000 0.228 139 S C 0.531 175.286 174.600 0.257 0.000 0.995 139 S CA -0.271 58.004 58.200 0.126 0.000 0.934 139 S CB -0.191 63.072 63.200 0.105 0.000 0.771 139 S HN -0.035 nan 8.310 nan 0.000 0.522 140 F N 3.595 123.604 119.950 0.099 0.000 2.563 140 F HA 0.420 4.945 4.527 -0.005 0.000 0.363 140 F C -2.039 173.810 175.800 0.081 0.000 1.123 140 F CA -2.655 55.395 58.000 0.083 0.000 1.307 140 F CB -0.550 38.510 39.000 0.099 0.000 1.115 140 F HN 0.068 nan 8.300 nan 0.000 0.592 141 P HA 0.159 nan 4.420 nan 0.000 0.278 141 P C -0.532 176.819 177.300 0.085 0.000 1.238 141 P CA -0.419 62.738 63.100 0.095 0.000 0.794 141 P CB 0.400 32.116 31.700 0.026 0.000 0.955 142 T N -0.512 114.041 114.554 -0.002 0.000 2.926 142 T HA 0.423 4.770 4.350 -0.005 0.000 0.307 142 T C 0.879 175.550 174.700 -0.048 0.000 1.059 142 T CA -0.377 61.681 62.100 -0.071 0.000 1.122 142 T CB 0.525 69.305 68.868 -0.147 0.000 0.972 142 T HN 0.416 nan 8.240 nan 0.000 0.545 143 G N 1.007 109.772 108.800 -0.058 0.000 2.630 143 G HA2 0.531 4.488 3.960 -0.005 0.000 0.223 143 G HA3 0.531 4.488 3.960 -0.005 0.000 0.223 143 G C -0.586 174.280 174.900 -0.056 0.000 1.434 143 G CA -0.851 44.218 45.100 -0.051 0.000 1.057 143 G HN 0.807 nan 8.290 nan 0.000 0.570 144 T N 2.627 117.155 114.554 -0.043 0.000 2.947 144 T HA 0.483 4.830 4.350 -0.005 0.000 0.337 144 T C -2.544 172.137 174.700 -0.031 0.000 1.139 144 T CA -0.753 61.327 62.100 -0.034 0.000 0.992 144 T CB 1.367 70.222 68.868 -0.022 0.000 1.043 144 T HN 0.219 nan 8.240 nan 0.000 0.498 145 P HA 0.131 nan 4.420 nan 0.000 0.265 145 P C 0.893 178.190 177.300 -0.005 0.000 1.193 145 P CA -0.121 62.959 63.100 -0.034 0.000 0.765 145 P CB 0.852 32.519 31.700 -0.056 0.000 0.823 146 Q N 0.883 120.687 119.800 0.007 0.000 2.083 146 Q HA -0.034 4.303 4.340 -0.005 0.000 0.198 146 Q C 0.828 176.840 176.000 0.020 0.000 0.969 146 Q CA 1.193 57.006 55.803 0.018 0.000 0.838 146 Q CB 0.080 28.834 28.738 0.026 0.000 0.900 146 Q HN 0.685 nan 8.270 nan 0.000 0.436 147 S N -0.735 114.978 115.700 0.023 0.000 2.713 147 S HA 0.249 4.717 4.470 -0.005 0.000 0.283 147 S C -2.226 172.373 174.600 -0.002 0.000 1.161 147 S CA -1.453 56.753 58.200 0.010 0.000 0.999 147 S CB 1.406 64.613 63.200 0.013 0.000 1.039 147 S HN -0.165 nan 8.310 nan 0.000 0.548 148 P HA -0.073 nan 4.420 nan 0.000 0.218 148 P C 1.118 178.295 177.300 -0.206 0.000 1.149 148 P CA 0.914 63.929 63.100 -0.141 0.000 0.817 148 P CB -0.199 31.366 31.700 -0.224 0.000 0.785 149 Y N 0.974 121.135 120.300 -0.232 0.000 2.070 149 Y HA -0.173 4.375 4.550 -0.004 0.000 0.280 149 Y C 2.470 178.353 175.900 -0.029 0.000 1.148 149 Y CA 2.234 60.279 58.100 -0.092 0.000 1.125 149 Y CB -1.268 37.139 38.460 -0.088 0.000 0.975 149 Y HN -0.112 nan 8.280 nan 0.000 0.492 150 G N 0.177 108.867 108.800 -0.184 0.000 2.440 150 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.218 150 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.218 150 G C 1.709 176.500 174.900 -0.181 0.000 1.154 150 G CA 1.086 46.051 45.100 -0.224 0.000 0.767 150 G HN 0.418 nan 8.290 nan 0.000 0.552 151 K N 0.848 121.202 120.400 -0.076 0.000 2.057 151 K HA -0.095 4.223 4.320 -0.005 0.000 0.207 151 K C 3.040 179.665 176.600 0.041 0.000 1.049 151 K CA 1.501 57.798 56.287 0.018 0.000 0.931 151 K CB -0.238 32.349 32.500 0.145 0.000 0.714 151 K HN 0.465 nan 8.250 nan 0.000 0.440 152 S N 1.371 117.067 115.700 -0.007 0.000 2.383 152 S HA -0.145 4.322 4.470 -0.005 0.000 0.229 152 S C 1.870 176.474 174.600 0.007 0.000 1.030 152 S CA 1.000 59.223 58.200 0.038 0.000 1.002 152 S CB -0.111 63.044 63.200 -0.076 0.000 0.829 152 S HN 0.111 nan 8.310 nan 0.000 0.467 153 K N 0.923 121.248 120.400 -0.125 0.000 2.057 153 K HA 0.111 4.429 4.320 -0.005 0.000 0.206 153 K C 2.159 178.773 176.600 0.022 0.000 1.050 153 K CA 0.996 57.255 56.287 -0.047 0.000 0.935 153 K CB -0.980 31.358 32.500 -0.272 0.000 0.715 153 K HN 0.446 nan 8.250 nan 0.000 0.439 154 L N 1.290 122.478 121.223 -0.058 0.000 2.093 154 L HA -0.074 4.264 4.340 -0.005 0.000 0.208 154 L C 2.164 179.016 176.870 -0.030 0.000 1.085 154 L CA 1.497 56.302 54.840 -0.060 0.000 0.755 154 L CB -0.424 41.584 42.059 -0.084 0.000 0.904 154 L HN 0.112 nan 8.230 nan 0.000 0.435 155 M N -1.946 117.652 119.600 -0.004 0.000 2.117 155 M HA -0.196 4.282 4.480 -0.005 0.000 0.262 155 M C 2.129 178.405 176.300 -0.040 0.000 1.065 155 M CA 1.569 56.865 55.300 -0.006 0.000 1.114 155 M CB -0.557 32.066 32.600 0.039 0.000 1.361 155 M HN 0.137 nan 8.290 nan 0.000 0.408 156 V N 0.535 120.428 119.914 -0.034 0.000 2.427 156 V HA -0.226 3.892 4.120 -0.005 0.000 0.248 156 V C 2.184 178.167 176.094 -0.185 0.000 1.051 156 V CA 1.763 63.966 62.300 -0.160 0.000 1.048 156 V CB -0.658 30.995 31.823 -0.283 0.000 0.666 156 V HN 0.466 nan 8.190 nan 0.000 0.456 157 E N -0.262 119.910 120.200 -0.047 0.000 2.038 157 E HA -0.309 4.038 4.350 -0.005 0.000 0.195 157 E C 2.322 178.876 176.600 -0.075 0.000 1.000 157 E CA 1.714 58.101 56.400 -0.022 0.000 0.803 157 E CB -0.210 29.494 29.700 0.006 0.000 0.750 157 E HN 0.671 nan 8.360 nan 0.000 0.448 158 Q N 0.308 120.061 119.800 -0.079 0.000 2.077 158 Q HA -0.197 4.141 4.340 -0.005 0.000 0.206 158 Q C 2.350 178.281 176.000 -0.114 0.000 0.989 158 Q CA 1.358 57.108 55.803 -0.088 0.000 0.853 158 Q CB -0.226 28.466 28.738 -0.077 0.000 0.907 158 Q HN 0.363 nan 8.270 nan 0.000 0.418 159 I N 0.557 121.048 120.570 -0.133 0.000 2.179 159 I HA -0.304 3.863 4.170 -0.005 0.000 0.242 159 I C 2.227 178.215 176.117 -0.215 0.000 1.088 159 I CA 1.112 62.311 61.300 -0.169 0.000 1.357 159 I CB -0.331 37.564 38.000 -0.174 0.000 1.051 159 I HN 0.216 nan 8.210 nan 0.000 0.409 160 L N 0.041 121.130 121.223 -0.222 0.000 2.079 160 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 160 L C 2.612 179.370 176.870 -0.187 0.000 1.081 160 L CA 1.495 56.195 54.840 -0.234 0.000 0.752 160 L CB -1.001 40.975 42.059 -0.137 0.000 0.896 160 L HN 0.301 nan 8.230 nan 0.000 0.433 161 T N -0.981 113.489 114.554 -0.140 0.000 2.737 161 T HA -0.158 4.189 4.350 -0.005 0.000 0.265 161 T C 1.446 176.061 174.700 -0.141 0.000 1.038 161 T CA 1.447 63.475 62.100 -0.120 0.000 1.144 161 T CB -0.196 68.616 68.868 -0.094 0.000 0.866 161 T HN 0.317 nan 8.240 nan 0.000 0.434 162 D N 1.033 121.343 120.400 -0.152 0.000 2.144 162 D HA -0.037 4.600 4.640 -0.005 0.000 0.199 162 D C 2.027 178.207 176.300 -0.200 0.000 0.984 162 D CA 0.495 54.403 54.000 -0.154 0.000 0.834 162 D CB -0.461 40.254 40.800 -0.141 0.000 0.955 162 D HN 0.208 nan 8.370 nan 0.000 0.465 163 L N 0.795 121.855 121.223 -0.271 0.000 2.046 163 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 163 L C 1.979 178.609 176.870 -0.400 0.000 1.077 163 L CA 1.721 56.323 54.840 -0.397 0.000 0.747 163 L CB -0.572 41.137 42.059 -0.584 0.000 0.896 163 L HN -0.098 nan 8.230 nan 0.000 0.432 164 Q N -0.141 119.480 119.800 -0.298 0.000 2.224 164 Q HA -0.212 4.125 4.340 -0.005 0.000 0.203 164 Q C 2.176 178.095 176.000 -0.136 0.000 0.970 164 Q CA 1.247 56.933 55.803 -0.196 0.000 0.865 164 Q CB -0.005 28.674 28.738 -0.099 0.000 0.922 164 Q HN 0.586 nan 8.270 nan 0.000 0.445 165 K N -0.451 119.866 120.400 -0.138 0.000 2.062 165 K HA -0.031 4.286 4.320 -0.005 0.000 0.205 165 K C 1.812 178.353 176.600 -0.099 0.000 1.051 165 K CA 1.005 57.232 56.287 -0.100 0.000 0.941 165 K CB 0.045 32.486 32.500 -0.098 0.000 0.719 165 K HN 0.150 nan 8.250 nan 0.000 0.440 166 A N 0.322 123.060 122.820 -0.136 0.000 2.066 166 A HA -0.043 4.275 4.320 -0.005 0.000 0.218 166 A C 0.678 178.190 177.584 -0.120 0.000 1.157 166 A CA 0.929 52.889 52.037 -0.127 0.000 0.670 166 A CB 0.230 19.135 19.000 -0.158 0.000 0.804 166 A HN 0.208 nan 8.150 nan 0.000 0.453 167 Q N -0.849 118.861 119.800 -0.150 0.000 3.300 167 Q HA 0.194 4.531 4.340 -0.005 0.000 0.271 167 Q C -2.405 173.600 176.000 0.009 0.000 0.926 167 Q CA -1.573 54.176 55.803 -0.089 0.000 0.788 167 Q CB 1.332 29.919 28.738 -0.251 0.000 1.385 167 Q HN 0.330 nan 8.270 nan 0.000 0.424 168 P HA -0.140 nan 4.420 nan 0.000 0.231 168 P C 0.576 177.938 177.300 0.104 0.000 1.158 168 P CA 1.020 64.148 63.100 0.046 0.000 0.763 168 P CB 0.299 32.012 31.700 0.021 0.000 0.805 169 D N -2.515 117.981 120.400 0.160 0.000 2.347 169 D HA -0.122 4.515 4.640 -0.005 0.000 0.213 169 D C 0.280 176.704 176.300 0.207 0.000 0.985 169 D CA -0.027 54.069 54.000 0.159 0.000 0.879 169 D CB -0.816 40.056 40.800 0.120 0.000 0.919 169 D HN 0.080 nan 8.370 nan 0.000 0.526 170 W N 1.403 122.702 121.300 -0.001 0.000 2.218 170 W HA 0.369 5.026 4.660 -0.004 0.000 0.326 170 W C 0.650 177.195 176.519 0.043 0.000 1.276 170 W CA -0.541 56.812 57.345 0.012 0.000 1.210 170 W CB 0.966 30.412 29.460 -0.023 0.000 1.143 170 W HN -0.257 nan 8.180 nan 0.000 0.563 171 S N 4.839 120.681 115.700 0.235 0.000 2.420 171 S HA 0.595 5.062 4.470 -0.005 0.000 0.313 171 S C -0.719 174.089 174.600 0.346 0.000 1.079 171 S CA -0.575 57.811 58.200 0.310 0.000 1.104 171 S CB -0.488 62.879 63.200 0.278 0.000 0.969 171 S HN 0.314 nan 8.310 nan 0.000 0.471 172 I N 4.242 125.011 120.570 0.333 0.000 2.389 172 I HA 0.490 4.658 4.170 -0.005 0.000 0.288 172 I C 0.093 176.428 176.117 0.363 0.000 0.999 172 I CA -0.800 60.728 61.300 0.381 0.000 1.129 172 I CB 1.692 39.887 38.000 0.324 0.000 1.288 172 I HN 0.664 nan 8.210 nan 0.000 0.444 173 A N 7.993 131.014 122.820 0.335 0.000 2.260 173 A HA 0.703 5.020 4.320 -0.005 0.000 0.314 173 A C -0.454 177.250 177.584 0.199 0.000 1.257 173 A CA -0.464 51.736 52.037 0.270 0.000 0.871 173 A CB 0.390 19.507 19.000 0.195 0.000 1.166 173 A HN 0.744 nan 8.150 nan 0.000 0.522 174 L N 4.274 125.599 121.223 0.169 0.000 2.314 174 L HA 0.298 4.636 4.340 -0.005 0.000 0.275 174 L C -0.790 176.116 176.870 0.059 0.000 1.068 174 L CA -0.054 54.864 54.840 0.130 0.000 0.894 174 L CB 0.212 42.333 42.059 0.103 0.000 1.275 174 L HN 0.573 nan 8.230 nan 0.000 0.432 175 L N 4.291 125.504 121.223 -0.017 0.000 2.268 175 L HA 0.388 4.725 4.340 -0.005 0.000 0.289 175 L C 0.375 177.184 176.870 -0.101 0.000 1.064 175 L CA -0.339 54.495 54.840 -0.011 0.000 0.824 175 L CB 0.449 42.475 42.059 -0.055 0.000 1.202 175 L HN 0.531 nan 8.230 nan 0.000 0.433 176 R N 3.191 123.721 120.500 0.051 0.000 2.220 176 R HA 0.296 4.633 4.340 -0.005 0.000 0.340 176 R C -0.993 175.471 176.300 0.273 0.000 1.076 176 R CA -0.574 55.538 56.100 0.021 0.000 0.920 176 R CB 0.350 30.694 30.300 0.073 0.000 1.062 176 R HN 0.300 nan 8.270 nan 0.000 0.469 177 Y N 2.525 122.861 120.300 0.061 0.000 2.304 177 Y HA 0.137 4.684 4.550 -0.004 0.000 0.327 177 Y C 0.876 176.825 175.900 0.080 0.000 1.209 177 Y CA -0.961 57.237 58.100 0.163 0.000 1.299 177 Y CB 0.103 38.645 38.460 0.138 0.000 1.249 177 Y HN 0.392 nan 8.280 nan 0.000 0.519 178 F N 0.452 120.620 119.950 0.364 0.000 2.463 178 F HA 0.236 4.761 4.527 -0.004 0.000 0.225 178 F C 0.212 176.146 175.800 0.224 0.000 1.146 178 F CA -0.087 58.090 58.000 0.295 0.000 0.956 178 F CB -0.191 38.955 39.000 0.244 0.000 1.076 178 F HN 0.260 nan 8.300 nan 0.000 0.649 179 N N 0.672 119.568 118.700 0.326 0.000 2.682 179 N HA 0.320 5.057 4.740 -0.005 0.000 0.252 179 N C -2.922 172.748 175.510 0.266 0.000 1.081 179 N CA -1.463 51.712 53.050 0.208 0.000 0.844 179 N CB 1.208 39.662 38.487 -0.056 0.000 1.167 179 N HN -0.134 nan 8.380 nan 0.000 0.523 180 P HA 0.169 nan 4.420 nan 0.000 0.276 180 P C -0.532 176.927 177.300 0.266 0.000 1.235 180 P CA -0.341 62.874 63.100 0.192 0.000 0.772 180 P CB 1.022 32.772 31.700 0.084 0.000 0.871 181 V N -0.408 119.623 119.914 0.195 0.000 3.232 181 V HA 0.981 5.099 4.120 -0.005 0.000 0.303 181 V C -0.003 176.072 176.094 -0.030 0.000 1.311 181 V CA -0.306 62.083 62.300 0.148 0.000 1.061 181 V CB 1.274 33.184 31.823 0.144 0.000 1.085 181 V HN 0.944 nan 8.190 nan 0.000 0.447 182 G N -0.323 108.437 108.800 -0.066 0.000 2.685 182 G HA2 0.551 4.508 3.960 -0.005 0.000 0.387 182 G HA3 0.551 4.508 3.960 -0.005 0.000 0.387 182 G C -0.340 174.444 174.900 -0.194 0.000 1.324 182 G CA -0.081 44.847 45.100 -0.286 0.000 0.878 182 G HN 2.924 nan 8.290 nan 0.000 0.527 183 A N -1.407 121.311 122.820 -0.170 0.000 2.601 183 A HA 0.700 5.018 4.320 -0.005 0.000 0.291 183 A C -0.296 177.437 177.584 0.247 0.000 1.075 183 A CA 0.315 52.389 52.037 0.061 0.000 0.671 183 A CB 0.963 20.004 19.000 0.069 0.000 1.277 183 A HN 2.010 nan 8.150 nan 0.000 0.417 184 H N 1.639 120.906 119.070 0.327 0.000 3.094 184 H HA 0.036 4.589 4.556 -0.005 0.000 0.320 184 H C -1.488 173.972 175.328 0.219 0.000 1.000 184 H CA 0.029 56.227 56.048 0.250 0.000 1.413 184 H CB 1.046 30.850 29.762 0.070 0.000 1.405 184 H HN 0.262 nan 8.280 nan 0.000 0.586 185 P HA -0.166 nan 4.420 nan 0.000 0.222 185 P C 1.421 178.865 177.300 0.241 0.000 1.142 185 P CA 1.505 64.617 63.100 0.020 0.000 0.788 185 P CB -0.003 31.643 31.700 -0.089 0.000 0.767 186 S N -1.301 114.641 115.700 0.403 0.000 2.474 186 S HA 0.050 4.517 4.470 -0.005 0.000 0.235 186 S C 1.858 176.602 174.600 0.240 0.000 0.997 186 S CA 0.863 59.304 58.200 0.402 0.000 0.949 186 S CB -1.629 61.822 63.200 0.419 0.000 0.766 186 S HN 0.305 nan 8.310 nan 0.000 0.517 187 G N 1.139 110.064 108.800 0.207 0.000 2.155 187 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.257 187 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.257 187 G C 0.332 175.335 174.900 0.171 0.000 0.983 187 G CA 0.533 45.580 45.100 -0.088 0.000 0.676 187 G HN 0.589 nan 8.290 nan 0.000 0.528 188 D N -0.595 119.921 120.400 0.194 0.000 2.407 188 D HA 0.277 4.914 4.640 -0.005 0.000 0.208 188 D C 1.132 177.419 176.300 -0.021 0.000 1.083 188 D CA 0.469 54.550 54.000 0.136 0.000 0.844 188 D CB 0.374 41.253 40.800 0.131 0.000 0.967 188 D HN 0.474 nan 8.370 nan 0.000 0.506 189 M N -0.172 119.321 119.600 -0.178 0.000 2.457 189 M HA 0.554 5.031 4.480 -0.005 0.000 0.300 189 M C -0.280 175.425 176.300 -0.992 0.000 1.141 189 M CA -0.447 54.524 55.300 -0.550 0.000 0.901 189 M CB 3.386 35.711 32.600 -0.458 0.000 1.687 189 M HN -0.041 nan 8.290 nan 0.000 0.449 190 G N 0.780 108.588 108.800 -1.654 0.000 2.430 190 G HA2 0.255 4.212 3.960 -0.005 0.000 0.300 190 G HA3 0.255 4.212 3.960 -0.005 0.000 0.300 190 G C -2.046 172.337 174.900 -0.862 0.000 1.330 190 G CA -0.787 43.386 45.100 -1.544 0.000 0.813 190 G HN 0.658 nan 8.290 nan 0.000 0.487 191 E N -0.234 119.632 120.200 -0.557 0.000 2.376 191 E HA 0.329 4.677 4.350 -0.005 0.000 0.266 191 E C -1.102 175.527 176.600 0.048 0.000 1.009 191 E CA -0.014 56.105 56.400 -0.468 0.000 0.902 191 E CB 0.837 29.937 29.700 -1.000 0.000 0.972 191 E HN 0.312 nan 8.360 nan 0.000 0.439 192 D N 6.017 126.483 120.400 0.109 0.000 2.443 192 D HA 0.276 4.913 4.640 -0.005 0.000 0.281 192 D C -2.511 173.868 176.300 0.132 0.000 1.210 192 D CA -1.823 52.315 54.000 0.229 0.000 0.875 192 D CB 0.695 41.745 40.800 0.417 0.000 1.125 192 D HN 0.201 nan 8.370 nan 0.000 0.503 193 P HA 0.213 nan 4.420 nan 0.000 0.275 193 P C -0.614 176.717 177.300 0.051 0.000 1.228 193 P CA -0.396 62.731 63.100 0.046 0.000 0.786 193 P CB 0.768 32.479 31.700 0.019 0.000 0.927 194 Q N 1.404 121.236 119.800 0.054 0.000 2.314 194 Q HA 0.521 4.859 4.340 -0.005 0.000 0.259 194 Q C 0.953 176.979 176.000 0.044 0.000 0.951 194 Q CA 0.191 56.024 55.803 0.050 0.000 0.909 194 Q CB 1.277 30.049 28.738 0.056 0.000 1.236 194 Q HN 0.889 nan 8.270 nan 0.000 0.444 195 G N 2.291 111.111 108.800 0.034 0.000 2.527 195 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.227 195 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.227 195 G C -0.355 174.566 174.900 0.035 0.000 1.291 195 G CA -0.684 44.438 45.100 0.036 0.000 0.904 195 G HN 0.562 nan 8.290 nan 0.000 0.577 196 I N 3.177 123.785 120.570 0.062 0.000 2.505 196 I HA 0.301 4.469 4.170 -0.005 0.000 0.287 196 I C -1.667 174.523 176.117 0.121 0.000 1.104 196 I CA -1.246 60.114 61.300 0.099 0.000 1.387 196 I CB 0.726 38.821 38.000 0.158 0.000 1.404 196 I HN 0.229 nan 8.210 nan 0.000 0.528 197 P HA 0.127 nan 4.420 nan 0.000 0.271 197 P C -0.243 177.185 177.300 0.214 0.000 1.226 197 P CA 0.014 63.189 63.100 0.125 0.000 0.765 197 P CB 0.537 32.275 31.700 0.063 0.000 0.835 198 N N 1.595 120.382 118.700 0.145 0.000 2.270 198 N HA -0.082 4.655 4.740 -0.005 0.000 0.181 198 N C 0.322 175.924 175.510 0.155 0.000 1.016 198 N CA 0.548 53.687 53.050 0.147 0.000 0.870 198 N CB -0.138 38.402 38.487 0.088 0.000 0.979 198 N HN 0.522 nan 8.380 nan 0.000 0.431 199 N N 0.329 119.103 118.700 0.123 0.000 2.463 199 N HA 0.106 4.843 4.740 -0.005 0.000 0.270 199 N C 0.612 176.186 175.510 0.106 0.000 1.205 199 N CA -0.703 52.415 53.050 0.113 0.000 0.974 199 N CB 1.392 39.933 38.487 0.091 0.000 1.197 199 N HN -0.035 nan 8.380 nan 0.000 0.504 200 L N 1.449 122.726 121.223 0.089 0.000 1.937 200 L HA -0.121 4.216 4.340 -0.005 0.000 0.213 200 L C 2.153 179.000 176.870 -0.038 0.000 1.077 200 L CA 1.806 56.656 54.840 0.017 0.000 0.758 200 L CB -0.683 41.389 42.059 0.022 0.000 0.888 200 L HN 0.706 nan 8.230 nan 0.000 0.433 201 M N 0.096 119.658 119.600 -0.063 0.000 2.110 201 M HA -0.161 4.316 4.480 -0.005 0.000 0.257 201 M C -0.802 175.409 176.300 -0.149 0.000 1.071 201 M CA 2.618 57.839 55.300 -0.130 0.000 1.096 201 M CB -1.534 31.031 32.600 -0.058 0.000 1.300 201 M HN 0.212 nan 8.290 nan 0.000 0.411 202 P HA -0.206 nan 4.420 nan 0.000 0.216 202 P C 1.399 178.638 177.300 -0.102 0.000 1.150 202 P CA 1.561 64.620 63.100 -0.068 0.000 0.837 202 P CB -0.556 31.118 31.700 -0.043 0.000 0.786 203 Y N 0.643 120.862 120.300 -0.135 0.000 2.145 203 Y HA -0.162 4.385 4.550 -0.005 0.000 0.286 203 Y C 2.420 178.199 175.900 -0.201 0.000 1.145 203 Y CA 1.365 59.384 58.100 -0.136 0.000 1.148 203 Y CB -1.037 37.351 38.460 -0.119 0.000 0.981 203 Y HN -0.219 nan 8.280 nan 0.000 0.507 204 I N -0.381 120.116 120.570 -0.121 0.000 2.226 204 I HA -0.354 3.813 4.170 -0.005 0.000 0.245 204 I C 2.611 178.411 176.117 -0.528 0.000 1.100 204 I CA 1.221 62.305 61.300 -0.359 0.000 1.374 204 I CB -0.724 36.880 38.000 -0.659 0.000 1.057 204 I HN 0.305 nan 8.210 nan 0.000 0.413 205 A N 0.197 122.696 122.820 -0.534 0.000 1.902 205 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 205 A C 2.254 179.801 177.584 -0.061 0.000 1.181 205 A CA 1.544 53.444 52.037 -0.228 0.000 0.623 205 A CB -0.606 18.399 19.000 0.009 0.000 0.818 205 A HN 0.468 nan 8.150 nan 0.000 0.443 206 Q N -0.555 119.142 119.800 -0.173 0.000 2.119 206 Q HA -0.097 4.241 4.340 -0.005 0.000 0.201 206 Q C 2.156 178.059 176.000 -0.162 0.000 0.972 206 Q CA 1.401 57.096 55.803 -0.181 0.000 0.847 206 Q CB -0.380 28.193 28.738 -0.275 0.000 0.903 206 Q HN 0.484 nan 8.270 nan 0.000 0.433 207 V N 1.210 121.000 119.914 -0.206 0.000 2.231 207 V HA -0.341 3.776 4.120 -0.005 0.000 0.248 207 V C 2.316 178.405 176.094 -0.008 0.000 1.054 207 V CA 2.100 64.343 62.300 -0.095 0.000 1.015 207 V CB -1.016 30.785 31.823 -0.038 0.000 0.638 207 V HN 0.448 nan 8.190 nan 0.000 0.444 208 A N 0.072 122.913 122.820 0.034 0.000 1.978 208 A HA -0.148 4.170 4.320 -0.005 0.000 0.220 208 A C 2.123 179.853 177.584 0.244 0.000 1.170 208 A CA 2.196 54.322 52.037 0.149 0.000 0.636 208 A CB -0.632 18.530 19.000 0.271 0.000 0.810 208 A HN 0.815 nan 8.150 nan 0.000 0.448 209 V N -4.048 115.994 119.914 0.213 0.000 3.649 209 V HA 0.529 4.646 4.120 -0.005 0.000 0.275 209 V C 1.259 177.387 176.094 0.056 0.000 1.281 209 V CA 0.522 62.919 62.300 0.161 0.000 1.143 209 V CB -0.900 30.960 31.823 0.063 0.000 0.892 209 V HN 1.518 nan 8.190 nan 0.000 0.441 210 G N 1.160 109.980 108.800 0.035 0.000 2.149 210 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.235 210 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.235 210 G C 0.737 175.618 174.900 -0.031 0.000 1.018 210 G CA 0.509 45.610 45.100 0.002 0.000 0.728 210 G HN 0.510 nan 8.290 nan 0.000 0.508 211 R N -0.970 119.492 120.500 -0.064 0.000 2.276 211 R HA 0.287 4.625 4.340 -0.005 0.000 0.196 211 R C 1.156 177.393 176.300 -0.105 0.000 0.961 211 R CA 0.670 56.718 56.100 -0.088 0.000 1.024 211 R CB 0.200 30.433 30.300 -0.112 0.000 0.940 211 R HN 0.423 nan 8.270 nan 0.000 0.480 212 R N -1.570 118.859 120.500 -0.118 0.000 2.698 212 R HA 0.143 4.480 4.340 -0.005 0.000 0.275 212 R C -0.630 175.662 176.300 -0.012 0.000 1.001 212 R CA -0.566 55.472 56.100 -0.103 0.000 0.896 212 R CB 1.645 31.751 30.300 -0.324 0.000 1.218 212 R HN -0.101 nan 8.270 nan 0.000 0.462 213 D N -0.167 120.261 120.400 0.047 0.000 2.084 213 D HA -0.076 4.562 4.640 -0.005 0.000 0.194 213 D C -0.046 176.310 176.300 0.092 0.000 0.990 213 D CA 1.598 55.633 54.000 0.059 0.000 0.826 213 D CB 0.307 41.142 40.800 0.059 0.000 0.971 213 D HN 0.212 nan 8.370 nan 0.000 0.453 214 S N -1.348 114.463 115.700 0.184 0.000 2.542 214 S HA 0.314 4.782 4.470 -0.005 0.000 0.276 214 S C -1.842 172.948 174.600 0.316 0.000 1.148 214 S CA -1.028 57.306 58.200 0.223 0.000 0.886 214 S CB 0.797 64.134 63.200 0.228 0.000 1.109 214 S HN 0.120 nan 8.310 nan 0.000 0.458 215 L N 4.609 125.950 121.223 0.198 0.000 2.418 215 L HA 0.704 5.041 4.340 -0.005 0.000 0.274 215 L C 0.287 176.890 176.870 -0.446 0.000 1.135 215 L CA 0.441 55.253 54.840 -0.046 0.000 0.870 215 L CB 0.246 42.266 42.059 -0.066 0.000 1.154 215 L HN 0.775 nan 8.230 nan 0.000 0.462 216 A N 7.045 129.386 122.820 -0.799 0.000 2.302 216 A HA 0.468 4.785 4.320 -0.005 0.000 0.295 216 A C -0.018 176.930 177.584 -1.060 0.000 1.235 216 A CA -0.446 50.940 52.037 -1.087 0.000 0.876 216 A CB -0.296 18.278 19.000 -0.710 0.000 1.133 216 A HN 0.761 nan 8.150 nan 0.000 0.533 217 I N 3.470 123.589 120.570 -0.752 0.000 2.322 217 I HA 0.136 4.303 4.170 -0.005 0.000 0.292 217 I C -0.786 175.243 176.117 -0.146 0.000 1.060 217 I CA -0.204 60.804 61.300 -0.485 0.000 1.309 217 I CB 0.431 38.200 38.000 -0.385 0.000 1.415 217 I HN 0.513 nan 8.210 nan 0.000 0.492 218 F N 5.384 125.360 119.950 0.043 0.000 2.468 218 F HA 0.440 4.965 4.527 -0.004 0.000 0.356 218 F C 1.145 177.095 175.800 0.251 0.000 1.167 218 F CA -0.563 57.508 58.000 0.119 0.000 1.135 218 F CB -0.289 38.761 39.000 0.085 0.000 1.197 218 F HN 0.644 nan 8.300 nan 0.000 0.569 219 G N 3.637 112.675 108.800 0.397 0.000 2.767 219 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.686 219 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.686 219 G C -0.005 175.030 174.900 0.225 0.000 1.213 219 G CA -0.389 44.845 45.100 0.224 0.000 0.803 219 G HN 0.853 nan 8.290 nan 0.000 0.603 220 N N 0.171 118.851 118.700 -0.033 0.000 2.143 220 N HA 0.108 4.846 4.740 -0.005 0.000 0.229 220 N C 0.352 175.768 175.510 -0.157 0.000 1.294 220 N CA 0.683 53.629 53.050 -0.172 0.000 0.883 220 N CB 0.745 38.780 38.487 -0.753 0.000 1.148 220 N HN 0.702 nan 8.380 nan 0.000 0.511 221 D N -0.554 119.738 120.400 -0.179 0.000 2.623 221 D HA 0.073 4.710 4.640 -0.005 0.000 0.252 221 D C -0.458 175.740 176.300 -0.171 0.000 1.294 221 D CA -0.535 53.367 54.000 -0.162 0.000 0.824 221 D CB -0.655 40.035 40.800 -0.183 0.000 1.070 221 D HN -0.027 nan 8.370 nan 0.000 0.487 222 Y N 1.547 121.857 120.300 0.017 0.000 2.426 222 Y HA 0.218 4.765 4.550 -0.005 0.000 0.344 222 Y C -1.342 174.579 175.900 0.035 0.000 1.256 222 Y CA -1.707 56.416 58.100 0.040 0.000 1.451 222 Y CB 0.322 38.818 38.460 0.061 0.000 1.342 222 Y HN -0.095 nan 8.280 nan 0.000 0.600 223 P HA 0.024 nan 4.420 nan 0.000 0.238 223 P C -0.580 176.810 177.300 0.150 0.000 1.714 223 P CA 0.143 63.333 63.100 0.150 0.000 0.908 223 P CB -0.748 31.033 31.700 0.135 0.000 1.893 224 T N -4.647 109.999 114.554 0.155 0.000 2.926 224 T HA 0.291 4.638 4.350 -0.005 0.000 0.289 224 T C 1.156 175.906 174.700 0.083 0.000 1.054 224 T CA -0.813 61.358 62.100 0.117 0.000 1.015 224 T CB 2.129 71.067 68.868 0.117 0.000 1.167 224 T HN -0.012 nan 8.240 nan 0.000 0.526 225 E N 0.592 120.828 120.200 0.060 0.000 2.065 225 E HA -0.286 4.062 4.350 -0.005 0.000 0.201 225 E C 1.180 177.806 176.600 0.043 0.000 1.016 225 E CA 2.417 58.842 56.400 0.041 0.000 0.818 225 E CB -0.136 29.578 29.700 0.022 0.000 0.749 225 E HN 0.845 nan 8.360 nan 0.000 0.453 226 D N -2.387 118.044 120.400 0.052 0.000 2.349 226 D HA 0.119 4.756 4.640 -0.005 0.000 0.214 226 D C 1.229 177.573 176.300 0.074 0.000 1.063 226 D CA 0.749 54.785 54.000 0.060 0.000 0.847 226 D CB 0.670 41.508 40.800 0.063 0.000 0.933 226 D HN 0.374 nan 8.370 nan 0.000 0.513 227 G N -0.057 108.799 108.800 0.095 0.000 2.241 227 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.244 227 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.244 227 G C 0.573 175.621 174.900 0.246 0.000 0.998 227 G CA 0.493 45.664 45.100 0.119 0.000 0.621 227 G HN 0.819 nan 8.290 nan 0.000 0.519 228 T N -0.517 114.166 114.554 0.214 0.000 2.902 228 T HA 0.647 4.994 4.350 -0.005 0.000 0.280 228 T C 1.058 175.808 174.700 0.083 0.000 0.992 228 T CA 0.360 62.603 62.100 0.238 0.000 1.015 228 T CB 1.732 70.709 68.868 0.181 0.000 1.044 228 T HN 1.553 nan 8.240 nan 0.000 0.520 229 G N 0.100 108.860 108.800 -0.065 0.000 2.414 229 G HA2 0.450 4.407 3.960 -0.005 0.000 0.236 229 G HA3 0.450 4.407 3.960 -0.005 0.000 0.236 229 G C -0.593 174.245 174.900 -0.104 0.000 1.293 229 G CA -0.523 44.421 45.100 -0.260 0.000 0.869 229 G HN 0.777 nan 8.290 nan 0.000 0.556 230 V N 4.287 124.121 119.914 -0.133 0.000 2.513 230 V HA 0.691 4.808 4.120 -0.005 0.000 0.299 230 V C -0.082 175.883 176.094 -0.214 0.000 1.035 230 V CA -0.776 61.473 62.300 -0.084 0.000 0.889 230 V CB 1.592 33.406 31.823 -0.016 0.000 0.988 230 V HN 0.809 nan 8.190 nan 0.000 0.440 231 R N 1.792 122.155 120.500 -0.230 0.000 2.739 231 R HA 0.373 4.710 4.340 -0.005 0.000 0.271 231 R C -1.369 174.671 176.300 -0.434 0.000 1.010 231 R CA -0.868 54.942 56.100 -0.484 0.000 0.897 231 R CB 1.801 31.669 30.300 -0.720 0.000 1.236 231 R HN 0.695 nan 8.270 nan 0.000 0.466 232 D N 1.910 122.135 120.400 -0.291 0.000 2.468 232 D HA 0.153 4.791 4.640 -0.005 0.000 0.218 232 D C -0.740 175.447 176.300 -0.188 0.000 1.155 232 D CA -0.197 53.726 54.000 -0.128 0.000 0.924 232 D CB -0.021 40.778 40.800 -0.002 0.000 1.029 232 D HN 0.203 nan 8.370 nan 0.000 0.515 233 Y N 2.740 123.091 120.300 0.086 0.000 2.335 233 Y HA 0.307 4.854 4.550 -0.004 0.000 0.331 233 Y C 0.744 176.712 175.900 0.113 0.000 1.094 233 Y CA -0.429 57.731 58.100 0.101 0.000 1.253 233 Y CB 0.929 39.424 38.460 0.059 0.000 1.203 233 Y HN 0.284 nan 8.280 nan 0.000 0.508 234 I N 3.403 124.134 120.570 0.269 0.000 2.498 234 I HA 0.249 4.416 4.170 -0.005 0.000 0.290 234 I C -0.616 175.628 176.117 0.211 0.000 1.032 234 I CA -0.942 60.498 61.300 0.233 0.000 1.073 234 I CB 1.101 39.249 38.000 0.246 0.000 1.251 234 I HN 0.619 nan 8.210 nan 0.000 0.426 235 H N 6.608 125.746 119.070 0.113 0.000 2.929 235 H HA 0.017 4.571 4.556 -0.005 0.000 0.317 235 H C 0.826 176.160 175.328 0.011 0.000 1.031 235 H CA 0.800 56.888 56.048 0.066 0.000 1.466 235 H CB 1.897 31.687 29.762 0.046 0.000 1.482 235 H HN 0.648 nan 8.280 nan 0.000 0.561 236 V N 6.504 126.376 119.914 -0.070 0.000 2.568 236 V HA -0.258 3.860 4.120 -0.005 0.000 0.253 236 V C 2.010 178.092 176.094 -0.021 0.000 1.072 236 V CA 1.593 63.759 62.300 -0.222 0.000 1.084 236 V CB -0.342 31.070 31.823 -0.685 0.000 0.676 236 V HN 0.692 nan 8.190 nan 0.000 0.469 237 M N -0.879 118.942 119.600 0.369 0.000 2.200 237 M HA -0.067 4.410 4.480 -0.005 0.000 0.265 237 M C 1.954 178.345 176.300 0.152 0.000 1.066 237 M CA 1.587 57.010 55.300 0.204 0.000 1.127 237 M CB -1.326 31.328 32.600 0.090 0.000 1.379 237 M HN 0.372 nan 8.290 nan 0.000 0.420 238 D N 0.496 121.009 120.400 0.188 0.000 2.117 238 D HA -0.127 4.510 4.640 -0.005 0.000 0.197 238 D C 2.057 178.608 176.300 0.419 0.000 0.987 238 D CA 0.941 55.105 54.000 0.274 0.000 0.829 238 D CB -0.153 40.800 40.800 0.255 0.000 0.961 238 D HN 0.154 nan 8.370 nan 0.000 0.460 239 L N 1.195 122.567 121.223 0.249 0.000 2.017 239 L HA -0.105 4.232 4.340 -0.005 0.000 0.208 239 L C 2.265 179.219 176.870 0.141 0.000 1.073 239 L CA 1.708 56.616 54.840 0.113 0.000 0.745 239 L CB -1.049 40.956 42.059 -0.090 0.000 0.894 239 L HN -0.048 nan 8.230 nan 0.000 0.432 240 A N -0.661 122.193 122.820 0.056 0.000 1.873 240 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 240 A C 2.003 179.677 177.584 0.151 0.000 1.193 240 A CA 2.110 54.179 52.037 0.054 0.000 0.629 240 A CB -0.970 18.053 19.000 0.038 0.000 0.826 240 A HN 0.533 nan 8.150 nan 0.000 0.447 241 D N -0.405 120.107 120.400 0.187 0.000 2.104 241 D HA -0.115 4.522 4.640 -0.005 0.000 0.194 241 D C 2.056 178.461 176.300 0.174 0.000 0.994 241 D CA 1.569 55.698 54.000 0.215 0.000 0.830 241 D CB -0.915 40.047 40.800 0.270 0.000 0.959 241 D HN 0.465 nan 8.370 nan 0.000 0.452 242 G N -0.228 108.611 108.800 0.065 0.000 2.462 242 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.220 242 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.220 242 G C 1.280 175.968 174.900 -0.353 0.000 1.121 242 G CA 0.968 45.713 45.100 -0.592 0.000 0.758 242 G HN 0.355 nan 8.290 nan 0.000 0.559 243 H N -0.491 118.476 119.070 -0.173 0.000 2.363 243 H HA 0.080 4.633 4.556 -0.005 0.000 0.301 243 H C 2.743 178.017 175.328 -0.090 0.000 1.074 243 H CA 0.955 56.941 56.048 -0.104 0.000 1.354 243 H CB -0.260 29.508 29.762 0.010 0.000 1.397 243 H HN 0.193 nan 8.280 nan 0.000 0.516 244 V N 0.057 120.016 119.914 0.075 0.000 2.343 244 V HA -0.228 3.890 4.120 -0.005 0.000 0.247 244 V C 2.369 178.459 176.094 -0.007 0.000 1.051 244 V CA 1.499 63.812 62.300 0.022 0.000 1.036 244 V CB -0.620 31.250 31.823 0.080 0.000 0.654 244 V HN 0.246 nan 8.190 nan 0.000 0.451 245 V N 0.398 120.310 119.914 -0.003 0.000 2.261 245 V HA -0.279 3.838 4.120 -0.005 0.000 0.246 245 V C 2.743 178.783 176.094 -0.090 0.000 1.047 245 V CA 2.166 64.454 62.300 -0.020 0.000 1.015 245 V CB -1.247 30.580 31.823 0.006 0.000 0.642 245 V HN 0.558 nan 8.190 nan 0.000 0.446 246 A N -0.471 122.249 122.820 -0.168 0.000 1.883 246 A HA -0.294 4.024 4.320 -0.005 0.000 0.217 246 A C 2.316 179.827 177.584 -0.122 0.000 1.186 246 A CA 2.517 54.439 52.037 -0.192 0.000 0.624 246 A CB -0.568 18.275 19.000 -0.262 0.000 0.822 246 A HN 0.526 nan 8.150 nan 0.000 0.444 247 M N -0.357 119.180 119.600 -0.105 0.000 2.086 247 M HA -0.221 4.256 4.480 -0.005 0.000 0.261 247 M C 1.967 178.219 176.300 -0.079 0.000 1.067 247 M CA 2.366 57.609 55.300 -0.095 0.000 1.116 247 M CB -0.355 32.166 32.600 -0.131 0.000 1.348 247 M HN 0.570 nan 8.290 nan 0.000 0.407 248 E N 0.098 120.262 120.200 -0.061 0.000 2.077 248 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 248 E C 2.011 178.601 176.600 -0.016 0.000 0.989 248 E CA 1.333 57.727 56.400 -0.009 0.000 0.800 248 E CB -0.129 29.602 29.700 0.052 0.000 0.746 248 E HN 0.563 nan 8.360 nan 0.000 0.452 249 K N 0.383 120.760 120.400 -0.039 0.000 2.155 249 K HA -0.020 4.297 4.320 -0.005 0.000 0.203 249 K C 2.019 178.574 176.600 -0.075 0.000 1.052 249 K CA 0.767 57.025 56.287 -0.048 0.000 0.948 249 K CB 0.110 32.576 32.500 -0.056 0.000 0.728 249 K HN 0.139 nan 8.250 nan 0.000 0.448 250 L N 0.474 121.635 121.223 -0.104 0.000 2.513 250 L HA 0.193 4.530 4.340 -0.005 0.000 0.222 250 L C 0.855 177.687 176.870 -0.063 0.000 1.096 250 L CA -0.477 54.269 54.840 -0.158 0.000 0.857 250 L CB -0.117 41.763 42.059 -0.299 0.000 1.026 250 L HN -0.069 nan 8.230 nan 0.000 0.469 251 A N 1.230 124.029 122.820 -0.035 0.000 2.567 251 A HA 0.028 4.345 4.320 -0.005 0.000 0.240 251 A C 0.817 178.402 177.584 0.001 0.000 1.053 251 A CA 0.303 52.332 52.037 -0.014 0.000 0.755 251 A CB -0.199 18.790 19.000 -0.019 0.000 0.978 251 A HN 0.630 nan 8.150 nan 0.000 0.507 252 N N -0.147 118.561 118.700 0.012 0.000 2.878 252 N HA -0.137 4.601 4.740 -0.005 0.000 0.247 252 N C -0.566 174.975 175.510 0.052 0.000 1.021 252 N CA 1.686 54.748 53.050 0.021 0.000 0.873 252 N CB -1.085 37.406 38.487 0.007 0.000 1.128 252 N HN 0.816 nan 8.380 nan 0.000 0.571 253 K N 1.045 121.496 120.400 0.084 0.000 2.357 253 K HA 0.306 4.623 4.320 -0.005 0.000 0.251 253 K C -2.486 174.282 176.600 0.279 0.000 1.069 253 K CA -1.492 54.873 56.287 0.131 0.000 0.994 253 K CB 1.382 33.909 32.500 0.045 0.000 1.411 253 K HN -0.057 nan 8.250 nan 0.000 0.450 254 P HA 0.044 nan 4.420 nan 0.000 0.267 254 P C 0.108 177.473 177.300 0.109 0.000 1.200 254 P CA 0.275 63.472 63.100 0.162 0.000 0.772 254 P CB 0.827 32.590 31.700 0.105 0.000 0.855 255 G N -0.047 108.722 108.800 -0.052 0.000 2.355 255 G HA2 0.097 4.055 3.960 -0.005 0.000 0.619 255 G HA3 0.097 4.055 3.960 -0.005 0.000 0.619 255 G C -1.670 172.876 174.900 -0.589 0.000 1.337 255 G CA -0.851 44.073 45.100 -0.294 0.000 0.993 255 G HN 0.381 nan 8.290 nan 0.000 0.599 256 V N 2.685 122.324 119.914 -0.459 0.000 2.333 256 V HA 0.440 4.557 4.120 -0.005 0.000 0.274 256 V C -0.188 175.690 176.094 -0.360 0.000 1.028 256 V CA -0.718 61.382 62.300 -0.334 0.000 0.851 256 V CB 0.875 32.612 31.823 -0.143 0.000 1.000 256 V HN 0.680 nan 8.190 nan 0.000 0.456 257 H N 5.728 124.802 119.070 0.006 0.000 2.597 257 H HA 0.506 5.059 4.556 -0.004 0.000 0.303 257 H C -0.500 174.711 175.328 -0.195 0.000 1.057 257 H CA -0.480 55.515 56.048 -0.089 0.000 1.261 257 H CB 1.430 31.231 29.762 0.066 0.000 1.397 257 H HN 0.464 nan 8.280 nan 0.000 0.461 258 I N 4.128 124.521 120.570 -0.296 0.000 2.336 258 I HA 0.252 4.419 4.170 -0.005 0.000 0.292 258 I C -0.852 174.979 176.117 -0.477 0.000 0.991 258 I CA -0.545 60.602 61.300 -0.255 0.000 1.227 258 I CB 0.677 38.592 38.000 -0.143 0.000 1.366 258 I HN 0.426 nan 8.210 nan 0.000 0.466 259 Y N 3.715 124.052 120.300 0.061 0.000 2.441 259 Y HA 0.298 4.845 4.550 -0.005 0.000 0.334 259 Y C -0.195 175.776 175.900 0.118 0.000 1.061 259 Y CA -1.137 57.006 58.100 0.072 0.000 1.032 259 Y CB 1.395 39.861 38.460 0.010 0.000 1.266 259 Y HN 0.455 nan 8.280 nan 0.000 0.441 260 N N 3.611 122.534 118.700 0.372 0.000 2.470 260 N HA 0.285 5.022 4.740 -0.005 0.000 0.268 260 N C -1.001 174.720 175.510 0.351 0.000 1.136 260 N CA -0.011 53.312 53.050 0.455 0.000 0.961 260 N CB 0.956 39.706 38.487 0.437 0.000 1.067 260 N HN 0.588 nan 8.380 nan 0.000 0.468 261 L N 2.196 123.640 121.223 0.368 0.000 2.321 261 L HA 0.549 4.886 4.340 -0.005 0.000 0.272 261 L C 0.792 177.894 176.870 0.387 0.000 1.050 261 L CA -0.529 54.416 54.840 0.175 0.000 0.893 261 L CB 0.768 42.779 42.059 -0.081 0.000 1.272 261 L HN 0.520 nan 8.230 nan 0.000 0.435 262 G N 0.491 109.517 108.800 0.378 0.000 2.687 262 G HA2 0.528 4.485 3.960 -0.005 0.000 0.291 262 G HA3 0.528 4.485 3.960 -0.005 0.000 0.291 262 G C 0.216 175.220 174.900 0.173 0.000 1.420 262 G CA 0.190 45.413 45.100 0.205 0.000 0.796 262 G HN 0.380 nan 8.290 nan 0.000 0.485 263 A N -1.316 121.549 122.820 0.074 0.000 1.970 263 A HA 0.458 4.775 4.320 -0.005 0.000 0.216 263 A C 1.930 179.506 177.584 -0.014 0.000 1.170 263 A CA 1.783 53.832 52.037 0.020 0.000 0.645 263 A CB -0.691 18.318 19.000 0.014 0.000 0.816 263 A HN 2.688 nan 8.150 nan 0.000 0.447 264 G N -1.386 107.408 108.800 -0.010 0.000 2.203 264 G HA2 0.097 4.055 3.960 -0.005 0.000 0.231 264 G HA3 0.097 4.055 3.960 -0.005 0.000 0.231 264 G C 0.079 174.975 174.900 -0.006 0.000 1.058 264 G CA 0.563 45.708 45.100 0.075 0.000 0.781 264 G HN 2.014 nan 8.290 nan 0.000 0.496 265 V N -3.152 116.644 119.914 -0.197 0.000 3.120 265 V HA 0.990 5.107 4.120 -0.005 0.000 0.303 265 V C 0.264 176.015 176.094 -0.573 0.000 1.238 265 V CA -0.107 61.846 62.300 -0.578 0.000 1.008 265 V CB 1.802 33.419 31.823 -0.343 0.000 1.064 265 V HN 1.570 nan 8.190 nan 0.000 0.434 266 G N 1.262 109.520 108.800 -0.903 0.000 2.389 266 G HA2 0.717 4.674 3.960 -0.005 0.000 0.328 266 G HA3 0.717 4.674 3.960 -0.005 0.000 0.328 266 G C -1.124 173.614 174.900 -0.270 0.000 1.133 266 G CA -0.723 44.070 45.100 -0.511 0.000 0.891 266 G HN 0.961 nan 8.290 nan 0.000 0.485 267 N N -0.794 117.866 118.700 -0.067 0.000 2.287 267 N HA 0.494 5.232 4.740 -0.005 0.000 0.289 267 N C -0.042 175.533 175.510 0.108 0.000 1.066 267 N CA -0.588 52.486 53.050 0.040 0.000 0.841 267 N CB 2.247 40.840 38.487 0.178 0.000 1.599 267 N HN 0.653 nan 8.380 nan 0.000 0.476 268 S N 0.181 115.905 115.700 0.040 0.000 2.655 268 S HA 0.256 4.723 4.470 -0.005 0.000 0.265 268 S C 1.206 175.824 174.600 0.031 0.000 1.240 268 S CA -0.682 57.542 58.200 0.040 0.000 0.986 268 S CB 0.862 64.072 63.200 0.018 0.000 0.985 268 S HN 0.232 nan 8.310 nan 0.000 0.562 269 V N 1.362 121.280 119.914 0.008 0.000 2.469 269 V HA -0.146 3.971 4.120 -0.005 0.000 0.251 269 V C 2.245 178.242 176.094 -0.162 0.000 1.064 269 V CA 1.832 64.090 62.300 -0.070 0.000 1.066 269 V CB -1.141 30.635 31.823 -0.078 0.000 0.667 269 V HN 0.763 nan 8.190 nan 0.000 0.461 270 L N -0.685 120.462 121.223 -0.126 0.000 2.131 270 L HA -0.083 4.255 4.340 -0.005 0.000 0.206 270 L C 2.342 179.134 176.870 -0.129 0.000 1.087 270 L CA 1.219 55.954 54.840 -0.175 0.000 0.767 270 L CB -0.687 41.319 42.059 -0.089 0.000 0.917 270 L HN 0.301 nan 8.230 nan 0.000 0.441 271 D N -0.011 120.340 120.400 -0.081 0.000 2.144 271 D HA -0.143 4.494 4.640 -0.005 0.000 0.199 271 D C 2.333 178.576 176.300 -0.095 0.000 0.984 271 D CA 1.131 55.089 54.000 -0.069 0.000 0.834 271 D CB -0.028 40.744 40.800 -0.047 0.000 0.955 271 D HN 0.110 nan 8.370 nan 0.000 0.465 272 V N 0.995 120.825 119.914 -0.141 0.000 2.295 272 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 272 V C 2.738 178.757 176.094 -0.125 0.000 1.049 272 V CA 1.074 63.253 62.300 -0.201 0.000 1.024 272 V CB -0.523 31.073 31.823 -0.378 0.000 0.648 272 V HN 0.047 nan 8.190 nan 0.000 0.447 273 V N 0.953 120.768 119.914 -0.165 0.000 2.392 273 V HA -0.250 3.868 4.120 -0.005 0.000 0.249 273 V C 2.293 178.353 176.094 -0.056 0.000 1.059 273 V CA 2.101 64.313 62.300 -0.148 0.000 1.051 273 V CB -0.933 30.690 31.823 -0.334 0.000 0.658 273 V HN 0.599 nan 8.190 nan 0.000 0.455 274 N N 0.755 119.413 118.700 -0.070 0.000 2.188 274 N HA -0.086 4.652 4.740 -0.005 0.000 0.184 274 N C 1.933 177.419 175.510 -0.040 0.000 1.018 274 N CA 1.607 54.632 53.050 -0.042 0.000 0.858 274 N CB -0.485 37.977 38.487 -0.041 0.000 0.989 274 N HN 0.500 nan 8.380 nan 0.000 0.426 275 A N 0.628 123.425 122.820 -0.038 0.000 1.902 275 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 275 A C 2.109 179.647 177.584 -0.078 0.000 1.181 275 A CA 0.857 52.864 52.037 -0.049 0.000 0.623 275 A CB -0.879 18.097 19.000 -0.040 0.000 0.818 275 A HN 0.197 nan 8.150 nan 0.000 0.443 276 F N 1.105 120.975 119.950 -0.134 0.000 2.075 276 F HA -0.159 4.365 4.527 -0.004 0.000 0.297 276 F C 2.779 178.444 175.800 -0.224 0.000 1.113 276 F CA 1.990 59.895 58.000 -0.158 0.000 1.218 276 F CB -0.387 38.529 39.000 -0.141 0.000 0.984 276 F HN 0.199 nan 8.300 nan 0.000 0.472 277 S N -0.115 115.580 115.700 -0.007 0.000 2.387 277 S HA -0.306 4.161 4.470 -0.005 0.000 0.230 277 S C 2.004 176.493 174.600 -0.186 0.000 1.035 277 S CA 1.776 59.922 58.200 -0.090 0.000 1.014 277 S CB -0.466 62.714 63.200 -0.033 0.000 0.836 277 S HN 0.401 nan 8.310 nan 0.000 0.466 278 K N 1.285 121.582 120.400 -0.171 0.000 2.062 278 K HA 0.057 4.375 4.320 -0.005 0.000 0.205 278 K C 2.190 178.639 176.600 -0.252 0.000 1.051 278 K CA 1.056 57.240 56.287 -0.171 0.000 0.941 278 K CB -0.335 32.098 32.500 -0.112 0.000 0.719 278 K HN 0.274 nan 8.250 nan 0.000 0.440 279 A N 0.882 123.478 122.820 -0.373 0.000 1.930 279 A HA -0.134 4.184 4.320 -0.005 0.000 0.217 279 A C 2.353 179.518 177.584 -0.698 0.000 1.175 279 A CA 1.386 53.157 52.037 -0.445 0.000 0.627 279 A CB -0.828 17.877 19.000 -0.493 0.000 0.815 279 A HN 0.719 nan 8.150 nan 0.000 0.443 280 C N -2.476 116.202 119.300 -1.036 0.000 2.697 280 C HA 0.533 4.990 4.460 -0.005 0.000 0.267 280 C C 1.788 176.403 174.990 -0.626 0.000 1.278 280 C CA 0.085 58.250 59.018 -1.421 0.000 1.708 280 C CB -0.948 25.527 27.740 -2.108 0.000 1.860 280 C HN 1.611 nan 8.230 nan 0.000 0.589 281 G N 1.516 110.100 108.800 -0.359 0.000 2.203 281 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.263 281 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.263 281 G C -0.107 174.706 174.900 -0.145 0.000 1.012 281 G CA 0.876 45.866 45.100 -0.184 0.000 0.749 281 G HN 1.211 nan 8.290 nan 0.000 0.512 282 K N -0.845 119.449 120.400 -0.176 0.000 2.587 282 K HA 0.518 4.835 4.320 -0.005 0.000 0.256 282 K C -3.186 173.363 176.600 -0.086 0.000 0.974 282 K CA -1.810 54.412 56.287 -0.108 0.000 0.855 282 K CB 2.110 34.557 32.500 -0.088 0.000 1.292 282 K HN -0.061 nan 8.250 nan 0.000 0.444 283 P HA -0.067 nan 4.420 nan 0.000 0.263 283 P C -0.355 176.956 177.300 0.018 0.000 1.175 283 P CA -0.336 62.761 63.100 -0.003 0.000 0.761 283 P CB 0.510 32.214 31.700 0.006 0.000 0.794 284 V N 3.349 123.303 119.914 0.067 0.000 2.607 284 V HA 0.185 4.303 4.120 -0.005 0.000 0.289 284 V C 0.769 176.953 176.094 0.149 0.000 1.053 284 V CA -0.424 61.929 62.300 0.088 0.000 0.996 284 V CB 0.813 32.681 31.823 0.076 0.000 0.995 284 V HN 0.467 nan 8.190 nan 0.000 0.476 285 N N 3.229 121.985 118.700 0.095 0.000 2.422 285 N HA 0.483 5.220 4.740 -0.005 0.000 0.264 285 N C -1.002 174.592 175.510 0.139 0.000 1.063 285 N CA -0.155 52.930 53.050 0.057 0.000 0.959 285 N CB 0.528 39.029 38.487 0.024 0.000 1.087 285 N HN 0.675 nan 8.380 nan 0.000 0.483 286 Y N 0.173 120.422 120.300 -0.084 0.000 2.597 286 Y HA 0.570 5.117 4.550 -0.005 0.000 0.340 286 Y C -0.942 174.858 175.900 -0.166 0.000 1.097 286 Y CA -1.134 56.851 58.100 -0.192 0.000 1.037 286 Y CB 1.136 39.392 38.460 -0.341 0.000 1.305 286 Y HN 0.472 nan 8.280 nan 0.000 0.463 287 H N 0.087 119.075 119.070 -0.137 0.000 2.928 287 H HA 0.517 5.070 4.556 -0.005 0.000 0.371 287 H C -2.052 173.177 175.328 -0.166 0.000 1.186 287 H CA -1.368 54.575 56.048 -0.174 0.000 1.134 287 H CB 1.807 31.524 29.762 -0.075 0.000 1.824 287 H HN 0.624 nan 8.280 nan 0.000 0.554 288 F N 1.295 121.305 119.950 0.099 0.000 2.445 288 F HA 0.529 5.053 4.527 -0.005 0.000 0.359 288 F C 0.797 176.660 175.800 0.107 0.000 1.101 288 F CA 0.096 58.127 58.000 0.052 0.000 1.177 288 F CB 1.133 40.186 39.000 0.088 0.000 1.110 288 F HN 0.764 nan 8.300 nan 0.000 0.522 289 A N 5.304 128.276 122.820 0.253 0.000 2.313 289 A HA 0.881 5.198 4.320 -0.005 0.000 0.323 289 A C -2.596 175.169 177.584 0.302 0.000 1.133 289 A CA -1.990 50.221 52.037 0.291 0.000 0.847 289 A CB 0.804 19.990 19.000 0.310 0.000 1.308 289 A HN 0.426 nan 8.150 nan 0.000 0.475 290 P HA 0.185 nan 4.420 nan 0.000 0.270 290 P C -0.506 176.910 177.300 0.193 0.000 1.223 290 P CA -0.239 62.958 63.100 0.163 0.000 0.785 290 P CB 0.299 32.055 31.700 0.094 0.000 0.923 291 R N 0.718 121.287 120.500 0.114 0.000 2.638 291 R HA 0.021 4.358 4.340 -0.005 0.000 0.268 291 R C 0.985 177.305 176.300 0.034 0.000 1.006 291 R CA 0.302 56.486 56.100 0.139 0.000 1.088 291 R CB 0.119 30.449 30.300 0.050 0.000 0.950 291 R HN 0.460 nan 8.270 nan 0.000 0.419 292 R N 2.293 122.795 120.500 0.003 0.000 2.308 292 R HA -0.005 4.333 4.340 -0.005 0.000 0.305 292 R C -0.368 175.888 176.300 -0.073 0.000 1.053 292 R CA -0.505 55.445 56.100 -0.251 0.000 0.957 292 R CB 0.803 30.777 30.300 -0.543 0.000 1.022 292 R HN 0.467 nan 8.270 nan 0.000 0.461 293 E N 2.434 122.573 120.200 -0.101 0.000 2.694 293 E HA -0.079 4.268 4.350 -0.005 0.000 0.250 293 E C 0.776 177.374 176.600 -0.004 0.000 0.963 293 E CA 1.670 58.047 56.400 -0.038 0.000 0.949 293 E CB 0.565 30.232 29.700 -0.054 0.000 0.911 293 E HN 0.954 nan 8.360 nan 0.000 0.500 294 G N 4.332 113.154 108.800 0.036 0.000 2.205 294 G HA2 -0.270 3.688 3.960 -0.005 0.000 0.261 294 G HA3 -0.270 3.688 3.960 -0.005 0.000 0.261 294 G C 0.112 175.070 174.900 0.096 0.000 0.980 294 G CA 0.257 45.392 45.100 0.057 0.000 0.632 294 G HN 0.545 nan 8.290 nan 0.000 0.533 295 D N 0.746 121.216 120.400 0.116 0.000 2.458 295 D HA 0.425 5.063 4.640 -0.005 0.000 0.243 295 D C 1.231 177.639 176.300 0.180 0.000 1.146 295 D CA 0.171 54.262 54.000 0.153 0.000 0.877 295 D CB 0.647 41.551 40.800 0.174 0.000 1.176 295 D HN 0.378 nan 8.370 nan 0.000 0.461 296 L N 4.389 125.720 121.223 0.180 0.000 2.421 296 L HA 0.237 4.574 4.340 -0.005 0.000 0.263 296 L C -1.121 175.758 176.870 0.014 0.000 1.122 296 L CA -1.542 53.414 54.840 0.192 0.000 0.804 296 L CB 0.755 42.998 42.059 0.307 0.000 1.150 296 L HN 0.264 nan 8.230 nan 0.000 0.457 297 P HA 0.002 nan 4.420 nan 0.000 0.214 297 P C -0.495 176.698 177.300 -0.179 0.000 1.162 297 P CA 0.780 63.733 63.100 -0.245 0.000 0.874 297 P CB 0.325 32.100 31.700 0.125 0.000 0.784 298 A N -1.589 121.242 122.820 0.018 0.000 2.566 298 A HA 0.668 4.986 4.320 -0.005 0.000 0.297 298 A C -1.796 175.844 177.584 0.093 0.000 1.059 298 A CA -0.520 51.527 52.037 0.016 0.000 0.691 298 A CB 0.609 19.679 19.000 0.118 0.000 1.282 298 A HN 0.199 nan 8.150 nan 0.000 0.401 299 Y N -2.088 118.231 120.300 0.032 0.000 2.687 299 Y HA 0.723 5.270 4.550 -0.004 0.000 0.338 299 Y C -1.305 174.592 175.900 -0.005 0.000 1.189 299 Y CA -1.411 56.515 58.100 -0.290 0.000 1.097 299 Y CB 0.065 38.160 38.460 -0.609 0.000 1.342 299 Y HN 1.634 nan 8.280 nan 0.000 0.461 300 W N 0.882 122.088 121.300 -0.157 0.000 2.923 300 W HA 0.953 5.610 4.660 -0.004 0.000 0.373 300 W C -1.744 174.545 176.519 -0.384 0.000 1.205 300 W CA -1.647 55.577 57.345 -0.201 0.000 1.180 300 W CB 0.902 30.212 29.460 -0.250 0.000 1.477 300 W HN 0.909 nan 8.180 nan 0.000 0.581 301 A N 1.486 123.896 122.820 -0.683 0.000 2.304 301 A HA 0.416 4.734 4.320 -0.005 0.000 0.301 301 A C -0.791 176.653 177.584 -0.233 0.000 1.132 301 A CA -0.253 51.301 52.037 -0.805 0.000 0.819 301 A CB 0.672 18.977 19.000 -1.158 0.000 1.094 301 A HN 0.583 nan 8.150 nan 0.000 0.492 302 D N 2.249 122.537 120.400 -0.185 0.000 2.428 302 D HA 0.449 5.087 4.640 -0.005 0.000 0.221 302 D C 0.396 176.702 176.300 0.010 0.000 1.123 302 D CA 0.148 54.112 54.000 -0.060 0.000 0.869 302 D CB 1.092 41.838 40.800 -0.090 0.000 1.032 302 D HN 0.440 nan 8.370 nan 0.000 0.506 303 A N 2.893 125.751 122.820 0.063 0.000 2.507 303 A HA 0.091 4.409 4.320 -0.005 0.000 0.270 303 A C 1.778 179.469 177.584 0.178 0.000 1.318 303 A CA 0.142 52.279 52.037 0.166 0.000 0.924 303 A CB -0.186 18.952 19.000 0.231 0.000 1.061 303 A HN 0.501 nan 8.150 nan 0.000 0.516 304 S N 0.548 116.320 115.700 0.120 0.000 2.399 304 S HA -0.228 4.239 4.470 -0.005 0.000 0.231 304 S C 1.879 176.568 174.600 0.148 0.000 1.022 304 S CA 1.443 59.708 58.200 0.109 0.000 0.983 304 S CB -0.333 62.910 63.200 0.073 0.000 0.803 304 S HN 0.642 nan 8.310 nan 0.000 0.480 305 K N 1.992 122.502 120.400 0.184 0.000 2.032 305 K HA -0.077 4.240 4.320 -0.005 0.000 0.209 305 K C 2.304 179.110 176.600 0.343 0.000 1.048 305 K CA 1.401 57.836 56.287 0.247 0.000 0.927 305 K CB -0.767 31.876 32.500 0.238 0.000 0.712 305 K HN 0.419 nan 8.250 nan 0.000 0.441 306 A N 1.476 124.520 122.820 0.372 0.000 1.933 306 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 306 A C 2.037 179.727 177.584 0.176 0.000 1.175 306 A CA 1.939 54.074 52.037 0.164 0.000 0.628 306 A CB -0.767 18.369 19.000 0.226 0.000 0.814 306 A HN 0.659 nan 8.150 nan 0.000 0.444 307 D N -0.390 120.134 120.400 0.206 0.000 2.084 307 D HA -0.180 4.458 4.640 -0.005 0.000 0.194 307 D C 2.173 178.530 176.300 0.095 0.000 0.990 307 D CA 1.301 55.375 54.000 0.123 0.000 0.826 307 D CB -0.145 40.698 40.800 0.071 0.000 0.971 307 D HN 0.449 nan 8.370 nan 0.000 0.453 308 R N 0.182 120.747 120.500 0.109 0.000 2.070 308 R HA -0.100 4.238 4.340 -0.005 0.000 0.233 308 R C 2.561 178.920 176.300 0.098 0.000 1.137 308 R CA 1.501 57.658 56.100 0.094 0.000 0.945 308 R CB -0.123 30.239 30.300 0.102 0.000 0.845 308 R HN 0.357 nan 8.270 nan 0.000 0.430 309 E N 0.196 120.479 120.200 0.139 0.000 2.076 309 E HA -0.069 4.278 4.350 -0.005 0.000 0.190 309 E C 1.818 178.450 176.600 0.054 0.000 0.979 309 E CA 0.857 57.341 56.400 0.140 0.000 0.807 309 E CB 0.166 30.047 29.700 0.301 0.000 0.761 309 E HN 0.269 nan 8.360 nan 0.000 0.454 310 L N 0.353 121.573 121.223 -0.005 0.000 2.616 310 L HA 0.160 4.497 4.340 -0.005 0.000 0.229 310 L C 0.452 177.353 176.870 0.050 0.000 1.110 310 L CA -0.256 54.561 54.840 -0.039 0.000 0.884 310 L CB 0.014 41.965 42.059 -0.181 0.000 1.115 310 L HN 0.127 nan 8.230 nan 0.000 0.481 311 N N 0.077 118.819 118.700 0.070 0.000 2.758 311 N HA -0.250 4.487 4.740 -0.005 0.000 0.248 311 N C -0.826 174.742 175.510 0.095 0.000 1.076 311 N CA 0.429 53.517 53.050 0.062 0.000 0.696 311 N CB -1.156 37.355 38.487 0.040 0.000 0.979 311 N HN 0.519 nan 8.380 nan 0.000 0.550 312 W N 1.311 122.575 121.300 -0.060 0.000 2.736 312 W HA 0.701 5.359 4.660 -0.004 0.000 0.335 312 W C -0.168 176.328 176.519 -0.039 0.000 1.059 312 W CA -0.569 56.742 57.345 -0.057 0.000 1.226 312 W CB 0.893 30.297 29.460 -0.094 0.000 1.416 312 W HN 0.304 nan 8.180 nan 0.000 0.505 313 R N 3.602 123.361 120.500 -1.236 0.000 2.728 313 R HA 0.613 4.950 4.340 -0.005 0.000 0.274 313 R C -1.129 174.346 176.300 -1.376 0.000 1.030 313 R CA -0.904 54.395 56.100 -1.335 0.000 0.876 313 R CB 0.590 30.569 30.300 -0.535 0.000 1.259 313 R HN 0.613 nan 8.270 nan 0.000 0.468 314 V N -0.851 118.504 119.914 -0.931 0.000 3.051 314 V HA 0.430 4.548 4.120 -0.005 0.000 0.306 314 V C 0.766 176.670 176.094 -0.316 0.000 1.083 314 V CA 0.748 62.753 62.300 -0.491 0.000 1.104 314 V CB 1.203 32.896 31.823 -0.216 0.000 1.027 314 V HN 1.112 nan 8.190 nan 0.000 0.483 315 T N -0.049 114.376 114.554 -0.214 0.000 2.992 315 T HA 0.344 4.691 4.350 -0.005 0.000 0.255 315 T C 0.657 175.281 174.700 -0.127 0.000 0.938 315 T CA -0.423 61.578 62.100 -0.166 0.000 0.895 315 T CB 0.066 68.836 68.868 -0.163 0.000 1.221 315 T HN 0.621 nan 8.240 nan 0.000 0.512 316 R N 3.413 123.839 120.500 -0.123 0.000 2.357 316 R HA 0.589 4.926 4.340 -0.005 0.000 0.296 316 R C 0.678 176.973 176.300 -0.009 0.000 1.052 316 R CA -0.037 56.005 56.100 -0.096 0.000 0.988 316 R CB 1.006 31.184 30.300 -0.202 0.000 1.025 316 R HN 0.513 nan 8.270 nan 0.000 0.469 317 T N -0.374 114.180 114.554 0.000 0.000 2.788 317 T HA 0.092 4.440 4.350 -0.005 0.000 0.280 317 T C 1.124 175.859 174.700 0.057 0.000 0.984 317 T CA -0.795 61.313 62.100 0.014 0.000 0.972 317 T CB 0.514 69.378 68.868 -0.007 0.000 1.039 317 T HN 0.397 nan 8.240 nan 0.000 0.530 318 L N 0.363 121.609 121.223 0.039 0.000 2.083 318 L HA -0.019 4.318 4.340 -0.005 0.000 0.209 318 L C 2.092 178.982 176.870 0.033 0.000 1.083 318 L CA 1.859 56.726 54.840 0.045 0.000 0.752 318 L CB -1.141 40.927 42.059 0.015 0.000 0.899 318 L HN 0.696 nan 8.230 nan 0.000 0.433 319 D N -0.135 120.272 120.400 0.013 0.000 2.104 319 D HA -0.211 4.426 4.640 -0.005 0.000 0.194 319 D C 2.018 178.332 176.300 0.024 0.000 0.994 319 D CA 1.758 55.756 54.000 -0.003 0.000 0.830 319 D CB 0.041 40.829 40.800 -0.020 0.000 0.959 319 D HN 0.575 nan 8.370 nan 0.000 0.452 320 E N 0.116 120.348 120.200 0.054 0.000 2.110 320 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 320 E C 2.314 179.027 176.600 0.188 0.000 0.988 320 E CA 0.675 57.135 56.400 0.100 0.000 0.804 320 E CB -0.211 29.535 29.700 0.077 0.000 0.745 320 E HN 0.321 nan 8.360 nan 0.000 0.458 321 M N 0.959 120.684 119.600 0.210 0.000 2.106 321 M HA -0.198 4.279 4.480 -0.005 0.000 0.259 321 M C 2.516 178.881 176.300 0.109 0.000 1.068 321 M CA 1.756 57.144 55.300 0.146 0.000 1.100 321 M CB -0.346 32.315 32.600 0.101 0.000 1.351 321 M HN 0.183 nan 8.290 nan 0.000 0.404 322 A N -0.304 122.572 122.820 0.092 0.000 1.898 322 A HA -0.134 4.183 4.320 -0.005 0.000 0.214 322 A C 1.991 179.579 177.584 0.007 0.000 1.183 322 A CA 1.130 53.214 52.037 0.078 0.000 0.622 322 A CB -0.573 18.434 19.000 0.012 0.000 0.824 322 A HN 0.497 nan 8.150 nan 0.000 0.444 323 Q N -0.099 119.713 119.800 0.019 0.000 2.045 323 Q HA -0.221 4.116 4.340 -0.005 0.000 0.206 323 Q C 1.519 177.629 176.000 0.183 0.000 0.991 323 Q CA 1.786 57.628 55.803 0.067 0.000 0.851 323 Q CB -0.248 28.518 28.738 0.048 0.000 0.911 323 Q HN 0.562 nan 8.270 nan 0.000 0.418 324 D N -0.524 119.993 120.400 0.196 0.000 2.144 324 D HA -0.108 4.530 4.640 -0.005 0.000 0.199 324 D C 1.829 178.313 176.300 0.307 0.000 0.984 324 D CA 1.386 55.544 54.000 0.262 0.000 0.834 324 D CB -0.243 40.723 40.800 0.276 0.000 0.955 324 D HN 0.226 nan 8.370 nan 0.000 0.465 325 T N 0.093 114.822 114.554 0.293 0.000 2.777 325 T HA -0.147 4.200 4.350 -0.005 0.000 0.266 325 T C 1.675 176.661 174.700 0.477 0.000 1.040 325 T CA 0.736 63.074 62.100 0.395 0.000 1.141 325 T CB -0.335 68.787 68.868 0.423 0.000 0.868 325 T HN 0.408 nan 8.240 nan 0.000 0.444 326 W N 1.880 123.275 121.300 0.157 0.000 2.363 326 W HA -0.189 4.468 4.660 -0.005 0.000 0.296 326 W C 2.112 178.718 176.519 0.146 0.000 1.212 326 W CA 1.291 58.675 57.345 0.066 0.000 1.260 326 W CB -0.545 28.718 29.460 -0.327 0.000 1.131 326 W HN 0.467 nan 8.180 nan 0.000 0.530 327 H N -0.535 118.489 119.070 -0.076 0.000 2.352 327 H HA -0.272 4.281 4.556 -0.004 0.000 0.299 327 H C 2.324 177.629 175.328 -0.038 0.000 1.097 327 H CA 2.097 58.061 56.048 -0.141 0.000 1.311 327 H CB -1.178 28.604 29.762 0.034 0.000 1.377 327 H HN 0.371 nan 8.280 nan 0.000 0.504 328 W N 1.653 122.911 121.300 -0.070 0.000 2.379 328 W HA -0.196 4.462 4.660 -0.004 0.000 0.307 328 W C 2.154 178.613 176.519 -0.100 0.000 1.200 328 W CA 1.168 58.451 57.345 -0.104 0.000 1.297 328 W CB -0.207 29.228 29.460 -0.043 0.000 1.140 328 W HN 0.276 nan 8.180 nan 0.000 0.507 329 Q N 1.677 121.266 119.800 -0.352 0.000 2.084 329 Q HA -0.205 4.133 4.340 -0.005 0.000 0.202 329 Q C 2.525 178.225 176.000 -0.500 0.000 0.978 329 Q CA 3.445 58.956 55.803 -0.487 0.000 0.844 329 Q CB -0.686 28.019 28.738 -0.054 0.000 0.898 329 Q HN 0.316 nan 8.270 nan 0.000 0.426 330 S N -0.461 114.871 115.700 -0.613 0.000 2.387 330 S HA -0.110 4.357 4.470 -0.005 0.000 0.226 330 S C 1.866 176.175 174.600 -0.485 0.000 1.026 330 S CA 0.847 58.641 58.200 -0.677 0.000 0.972 330 S CB -0.336 62.182 63.200 -1.138 0.000 0.814 330 S HN 0.411 nan 8.310 nan 0.000 0.477 331 R N 0.775 121.008 120.500 -0.444 0.000 2.148 331 R HA 0.077 4.415 4.340 -0.005 0.000 0.227 331 R C 0.522 176.401 176.300 -0.702 0.000 1.103 331 R CA 1.230 57.048 56.100 -0.470 0.000 0.983 331 R CB -0.213 29.864 30.300 -0.372 0.000 0.874 331 R HN 0.616 nan 8.270 nan 0.000 0.451 332 H N -0.839 117.861 119.070 -0.615 0.000 2.511 332 H HA 0.173 4.727 4.556 -0.004 0.000 0.228 332 H C -2.025 172.915 175.328 -0.646 0.000 1.424 332 H CA -1.768 53.873 56.048 -0.677 0.000 1.321 332 H CB 1.215 30.336 29.762 -1.068 0.000 1.720 332 H HN -0.007 nan 8.280 nan 0.000 0.512 333 P HA -0.234 nan 4.420 nan 0.000 0.220 333 P C 1.192 178.354 177.300 -0.230 0.000 1.155 333 P CA 1.537 64.474 63.100 -0.271 0.000 0.880 333 P CB 0.381 31.967 31.700 -0.190 0.000 0.790 334 Q N -1.113 118.568 119.800 -0.198 0.000 2.204 334 Q HA 0.319 4.656 4.340 -0.005 0.000 0.209 334 Q C 1.300 177.223 176.000 -0.127 0.000 0.861 334 Q CA 0.514 56.238 55.803 -0.132 0.000 0.971 334 Q CB 0.283 28.975 28.738 -0.077 0.000 1.095 334 Q HN 0.249 nan 8.270 nan 0.000 0.486 335 G N 1.168 109.809 108.800 -0.266 0.000 2.562 335 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.250 335 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.250 335 G C -0.681 174.135 174.900 -0.140 0.000 1.269 335 G CA -0.478 44.472 45.100 -0.251 0.000 0.919 335 G HN 0.256 nan 8.290 nan 0.000 0.574 336 Y N 2.632 123.029 120.300 0.160 0.000 2.397 336 Y HA 0.451 4.998 4.550 -0.004 0.000 0.335 336 Y C -0.997 174.941 175.900 0.063 0.000 1.213 336 Y CA -0.733 57.443 58.100 0.126 0.000 1.391 336 Y CB 0.380 38.906 38.460 0.111 0.000 1.293 336 Y HN 0.431 nan 8.280 nan 0.000 0.557 337 P HA 0.120 nan 4.420 nan 0.000 0.276 337 P C -1.004 176.351 177.300 0.091 0.000 1.244 337 P CA -0.411 62.761 63.100 0.120 0.000 0.801 337 P CB 1.082 32.839 31.700 0.095 0.000 1.006 338 D N 0.000 120.434 120.400 0.057 0.000 6.856 338 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 338 D CA 0.000 54.023 54.000 0.039 0.000 0.868 338 D CB 0.000 40.819 40.800 0.032 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683