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 1lrj_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 NPKIPYVESF 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 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.442 55.300 0.237 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 R N 1.248 121.793 120.500 0.074 0.000 2.204 2 R HA 0.628 4.964 4.340 -0.007 0.000 0.341 2 R C -0.901 175.405 176.300 0.009 0.000 1.035 2 R CA -0.635 55.497 56.100 0.053 0.000 0.887 2 R CB 1.694 32.031 30.300 0.061 0.000 1.114 2 R HN 0.490 nan 8.270 nan 0.000 0.473 3 V N 5.544 125.453 119.914 -0.008 0.000 2.459 3 V HA 0.355 4.471 4.120 -0.007 0.000 0.295 3 V C -0.947 175.123 176.094 -0.040 0.000 1.029 3 V CA -1.154 61.120 62.300 -0.044 0.000 0.874 3 V CB 1.654 33.420 31.823 -0.094 0.000 0.985 3 V HN 0.587 nan 8.190 nan 0.000 0.438 4 L N 7.930 129.129 121.223 -0.041 0.000 2.265 4 L HA 0.587 4.923 4.340 -0.007 0.000 0.288 4 L C -0.484 176.375 176.870 -0.019 0.000 1.058 4 L CA 0.329 55.143 54.840 -0.042 0.000 0.809 4 L CB 1.472 43.513 42.059 -0.030 0.000 1.179 4 L HN 0.497 nan 8.230 nan 0.000 0.429 5 V N 4.725 124.643 119.914 0.005 0.000 2.259 5 V HA 0.265 4.381 4.120 -0.007 0.000 0.267 5 V C 0.580 176.744 176.094 0.117 0.000 1.051 5 V CA -0.301 62.041 62.300 0.070 0.000 0.830 5 V CB 0.586 32.478 31.823 0.116 0.000 1.080 5 V HN 0.910 nan 8.190 nan 0.000 0.467 6 T N 1.294 115.932 114.554 0.141 0.000 2.916 6 T HA 0.440 4.786 4.350 -0.007 0.000 0.303 6 T C 1.277 176.131 174.700 0.255 0.000 1.025 6 T CA 0.661 62.879 62.100 0.197 0.000 1.142 6 T CB 1.127 70.186 68.868 0.319 0.000 0.947 6 T HN 1.719 nan 8.240 nan 0.000 0.544 7 G N 2.216 111.133 108.800 0.196 0.000 2.153 7 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.252 7 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.252 7 G C 1.120 176.089 174.900 0.116 0.000 0.994 7 G CA 0.277 45.480 45.100 0.172 0.000 0.698 7 G HN 1.495 nan 8.290 nan 0.000 0.521 8 G N 0.505 109.380 108.800 0.125 0.000 2.499 8 G HA2 0.028 3.983 3.960 -0.007 0.000 0.221 8 G HA3 0.028 3.983 3.960 -0.007 0.000 0.221 8 G C 1.867 176.737 174.900 -0.051 0.000 1.109 8 G CA 1.819 46.944 45.100 0.041 0.000 0.749 8 G HN 1.622 nan 8.290 nan 0.000 0.568 9 S N -0.115 115.577 115.700 -0.013 0.000 2.593 9 S HA 0.389 4.855 4.470 -0.007 0.000 0.217 9 S C 1.394 175.909 174.600 -0.142 0.000 0.966 9 S CA 0.172 58.303 58.200 -0.114 0.000 0.914 9 S CB 0.299 63.418 63.200 -0.136 0.000 0.776 9 S HN 0.470 nan 8.310 nan 0.000 0.523 10 G N 0.475 109.219 108.800 -0.094 0.000 2.553 10 G HA2 0.315 4.271 3.960 -0.007 0.000 0.278 10 G HA3 0.315 4.271 3.960 -0.007 0.000 0.278 10 G C 0.342 175.211 174.900 -0.051 0.000 1.349 10 G CA -0.394 44.672 45.100 -0.057 0.000 1.037 10 G HN 0.139 nan 8.290 nan 0.000 0.508 11 Y N 0.033 120.262 120.300 -0.118 0.000 2.006 11 Y HA -0.195 4.351 4.550 -0.007 0.000 0.266 11 Y C 2.685 178.512 175.900 -0.122 0.000 1.133 11 Y CA 2.045 60.096 58.100 -0.082 0.000 1.098 11 Y CB -0.674 37.746 38.460 -0.067 0.000 0.969 11 Y HN 0.273 nan 8.280 nan 0.000 0.482 12 I N 0.037 120.258 120.570 -0.582 0.000 2.394 12 I HA -0.168 3.998 4.170 -0.007 0.000 0.251 12 I C 2.651 178.197 176.117 -0.952 0.000 1.136 12 I CA 1.280 62.070 61.300 -0.850 0.000 1.425 12 I CB -1.008 36.493 38.000 -0.833 0.000 1.079 12 I HN 0.375 nan 8.210 nan 0.000 0.425 13 G N 0.806 108.949 108.800 -1.095 0.000 2.402 13 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.216 13 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.216 13 G C 1.832 176.481 174.900 -0.418 0.000 1.162 13 G CA 1.008 45.501 45.100 -1.011 0.000 0.777 13 G HN 0.499 nan 8.290 nan 0.000 0.539 14 S N 0.722 116.236 115.700 -0.310 0.000 2.359 14 S HA -0.230 4.236 4.470 -0.007 0.000 0.224 14 S C 2.045 176.476 174.600 -0.282 0.000 1.035 14 S CA 1.840 59.877 58.200 -0.271 0.000 1.018 14 S CB -0.791 62.228 63.200 -0.303 0.000 0.876 14 S HN 0.522 nan 8.310 nan 0.000 0.448 15 H N 1.501 120.416 119.070 -0.258 0.000 2.387 15 H HA 0.037 4.589 4.556 -0.007 0.000 0.299 15 H C 2.488 177.738 175.328 -0.131 0.000 1.090 15 H CA 1.928 57.875 56.048 -0.168 0.000 1.332 15 H CB -0.796 28.831 29.762 -0.225 0.000 1.386 15 H HN 0.436 nan 8.280 nan 0.000 0.516 16 T N -0.484 114.012 114.554 -0.097 0.000 2.777 16 T HA -0.181 4.165 4.350 -0.007 0.000 0.266 16 T C 2.350 177.054 174.700 0.006 0.000 1.040 16 T CA 1.346 63.424 62.100 -0.036 0.000 1.141 16 T CB -0.590 68.268 68.868 -0.017 0.000 0.868 16 T HN 0.469 nan 8.240 nan 0.000 0.444 17 C N 1.067 120.345 119.300 -0.037 0.000 2.413 17 C HA -0.039 4.417 4.460 -0.007 0.000 0.276 17 C C 2.839 177.821 174.990 -0.013 0.000 1.236 17 C CA 0.144 59.150 59.018 -0.020 0.000 1.735 17 C CB -1.292 26.416 27.740 -0.053 0.000 2.031 17 C HN 0.352 nan 8.230 nan 0.000 0.474 18 V N 1.161 121.050 119.914 -0.042 0.000 2.282 18 V HA -0.292 3.824 4.120 -0.007 0.000 0.249 18 V C 2.687 178.806 176.094 0.043 0.000 1.057 18 V CA 2.058 64.347 62.300 -0.019 0.000 1.032 18 V CB -0.748 31.047 31.823 -0.047 0.000 0.645 18 V HN 0.585 nan 8.190 nan 0.000 0.447 19 Q N -0.578 119.263 119.800 0.069 0.000 2.124 19 Q HA -0.132 4.204 4.340 -0.007 0.000 0.202 19 Q C 2.281 178.347 176.000 0.110 0.000 0.977 19 Q CA 1.464 57.323 55.803 0.093 0.000 0.850 19 Q CB -0.501 28.298 28.738 0.101 0.000 0.901 19 Q HN 0.555 nan 8.270 nan 0.000 0.429 20 L N 0.197 121.488 121.223 0.112 0.000 2.017 20 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 20 L C 2.483 179.472 176.870 0.199 0.000 1.073 20 L CA 1.037 55.986 54.840 0.183 0.000 0.745 20 L CB -0.515 41.604 42.059 0.100 0.000 0.894 20 L HN 0.172 nan 8.230 nan 0.000 0.432 21 L N -1.013 120.271 121.223 0.103 0.000 2.056 21 L HA -0.228 4.108 4.340 -0.007 0.000 0.207 21 L C 2.649 179.547 176.870 0.047 0.000 1.078 21 L CA 1.188 56.067 54.840 0.065 0.000 0.749 21 L CB -0.453 41.625 42.059 0.032 0.000 0.901 21 L HN 0.324 nan 8.230 nan 0.000 0.433 22 Q N -0.189 119.643 119.800 0.054 0.000 2.170 22 Q HA -0.179 4.157 4.340 -0.007 0.000 0.203 22 Q C 1.533 177.547 176.000 0.024 0.000 0.976 22 Q CA 1.285 57.114 55.803 0.043 0.000 0.858 22 Q CB -0.030 28.743 28.738 0.059 0.000 0.907 22 Q HN 0.436 nan 8.270 nan 0.000 0.433 23 N N -0.903 117.818 118.700 0.035 0.000 2.461 23 N HA 0.032 4.767 4.740 -0.007 0.000 0.188 23 N C 0.403 175.802 175.510 -0.185 0.000 1.134 23 N CA 0.892 53.921 53.050 -0.035 0.000 0.878 23 N CB 0.697 39.210 38.487 0.043 0.000 0.972 23 N HN 0.357 nan 8.380 nan 0.000 0.456 24 G N -0.096 108.639 108.800 -0.109 0.000 2.137 24 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.237 24 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.237 24 G C -0.193 174.605 174.900 -0.169 0.000 1.002 24 G CA -0.190 44.834 45.100 -0.126 0.000 0.702 24 G HN 0.426 nan 8.290 nan 0.000 0.515 25 H N 0.384 119.465 119.070 0.018 0.000 2.544 25 H HA 0.309 4.861 4.556 -0.007 0.000 0.365 25 H C -0.339 174.999 175.328 0.017 0.000 1.268 25 H CA -0.044 56.014 56.048 0.016 0.000 1.400 25 H CB 0.801 30.572 29.762 0.014 0.000 1.538 25 H HN 0.203 nan 8.280 nan 0.000 0.597 26 D N 1.766 122.267 120.400 0.168 0.000 2.347 26 D HA 0.172 4.808 4.640 -0.007 0.000 0.235 26 D C -0.369 175.972 176.300 0.069 0.000 1.149 26 D CA -0.222 53.837 54.000 0.097 0.000 0.850 26 D CB 1.620 42.472 40.800 0.088 0.000 1.061 26 D HN 0.078 nan 8.370 nan 0.000 0.487 27 V N 3.883 123.817 119.914 0.034 0.000 2.398 27 V HA 0.371 4.487 4.120 -0.007 0.000 0.286 27 V C 0.135 176.194 176.094 -0.058 0.000 1.026 27 V CA -0.735 61.561 62.300 -0.006 0.000 0.868 27 V CB 1.447 33.268 31.823 -0.003 0.000 0.982 27 V HN 0.301 nan 8.190 nan 0.000 0.443 28 I N 5.995 126.512 120.570 -0.087 0.000 2.382 28 I HA 0.464 4.630 4.170 -0.007 0.000 0.286 28 I C -0.188 175.866 176.117 -0.105 0.000 1.002 28 I CA -0.002 61.198 61.300 -0.166 0.000 1.135 28 I CB 1.517 39.304 38.000 -0.355 0.000 1.288 28 I HN 0.398 nan 8.210 nan 0.000 0.448 29 I N 6.264 126.790 120.570 -0.073 0.000 2.353 29 I HA 0.350 4.516 4.170 -0.007 0.000 0.293 29 I C -0.719 175.337 176.117 -0.101 0.000 0.992 29 I CA -0.724 60.576 61.300 -0.000 0.000 1.268 29 I CB 1.484 39.572 38.000 0.147 0.000 1.387 29 I HN 0.337 nan 8.210 nan 0.000 0.478 30 L N 7.186 128.371 121.223 -0.064 0.000 2.342 30 L HA 0.571 4.907 4.340 -0.007 0.000 0.276 30 L C -1.598 175.260 176.870 -0.021 0.000 0.997 30 L CA 0.138 54.903 54.840 -0.126 0.000 0.838 30 L CB 1.142 43.157 42.059 -0.074 0.000 1.224 30 L HN 0.650 nan 8.230 nan 0.000 0.416 31 D N 3.057 123.434 120.400 -0.038 0.000 2.753 31 D HA 0.209 4.845 4.640 -0.007 0.000 0.224 31 D C 0.175 176.535 176.300 0.101 0.000 1.213 31 D CA -0.203 53.864 54.000 0.112 0.000 0.833 31 D CB 2.126 43.080 40.800 0.256 0.000 1.607 31 D HN 0.643 nan 8.370 nan 0.000 0.463 32 N N 2.974 121.732 118.700 0.096 0.000 2.336 32 N HA 0.016 4.752 4.740 -0.007 0.000 0.189 32 N C 0.993 176.564 175.510 0.101 0.000 1.113 32 N CA 0.140 53.240 53.050 0.083 0.000 0.858 32 N CB -0.423 38.097 38.487 0.056 0.000 0.970 32 N HN 0.598 nan 8.380 nan 0.000 0.471 33 L N -0.816 120.480 121.223 0.122 0.000 4.179 33 L HA -0.335 4.001 4.340 -0.007 0.000 0.418 33 L C 1.493 178.399 176.870 0.059 0.000 1.168 33 L CA 0.674 55.568 54.840 0.089 0.000 0.972 33 L CB -2.945 39.170 42.059 0.094 0.000 2.005 33 L HN 0.552 nan 8.230 nan 0.000 0.935 34 C N -3.040 116.293 119.300 0.056 0.000 2.448 34 C HA 0.138 4.594 4.460 -0.007 0.000 0.280 34 C C 1.673 176.688 174.990 0.042 0.000 1.398 34 C CA 1.067 60.112 59.018 0.044 0.000 1.774 34 C CB -0.523 27.238 27.740 0.035 0.000 1.888 34 C HN 0.741 nan 8.230 nan 0.000 0.519 35 N N 0.525 119.251 118.700 0.043 0.000 2.307 35 N HA 0.192 4.928 4.740 -0.007 0.000 0.248 35 N C -0.571 174.964 175.510 0.040 0.000 1.322 35 N CA 0.536 53.613 53.050 0.046 0.000 0.861 35 N CB 0.774 39.291 38.487 0.049 0.000 1.303 35 N HN 0.795 nan 8.380 nan 0.000 0.498 36 S N -1.441 114.271 115.700 0.021 0.000 2.596 36 S HA 0.620 5.086 4.470 -0.007 0.000 0.270 36 S C -1.212 173.354 174.600 -0.058 0.000 1.155 36 S CA -0.939 57.245 58.200 -0.028 0.000 0.827 36 S CB 2.178 65.342 63.200 -0.060 0.000 1.130 36 S HN 0.065 nan 8.310 nan 0.000 0.467 37 K N 0.145 120.458 120.400 -0.145 0.000 2.318 37 K HA 0.508 4.823 4.320 -0.007 0.000 0.249 37 K C 0.475 176.920 176.600 -0.259 0.000 0.942 37 K CA -1.034 55.171 56.287 -0.138 0.000 0.808 37 K CB 1.877 34.349 32.500 -0.046 0.000 1.189 37 K HN 0.535 nan 8.250 nan 0.000 0.428 38 R N 0.551 120.907 120.500 -0.239 0.000 2.170 38 R HA -0.170 4.166 4.340 -0.007 0.000 0.242 38 R C 1.983 178.110 176.300 -0.288 0.000 1.145 38 R CA 2.113 58.007 56.100 -0.343 0.000 0.984 38 R CB -0.223 29.926 30.300 -0.251 0.000 0.869 38 R HN 0.765 nan 8.270 nan 0.000 0.455 39 S N -0.276 115.311 115.700 -0.188 0.000 2.440 39 S HA -0.125 4.341 4.470 -0.007 0.000 0.238 39 S C 1.957 176.451 174.600 -0.177 0.000 1.010 39 S CA 1.219 59.356 58.200 -0.106 0.000 0.972 39 S CB -0.309 62.907 63.200 0.026 0.000 0.774 39 S HN 0.173 nan 8.310 nan 0.000 0.501 40 V N 1.678 121.333 119.914 -0.431 0.000 2.548 40 V HA -0.027 4.089 4.120 -0.007 0.000 0.249 40 V C 2.192 178.096 176.094 -0.318 0.000 1.055 40 V CA 1.285 63.255 62.300 -0.549 0.000 1.065 40 V CB -0.650 30.602 31.823 -0.952 0.000 0.681 40 V HN 0.555 nan 8.190 nan 0.000 0.462 41 L N 0.935 121.967 121.223 -0.318 0.000 1.991 41 L HA -0.199 4.137 4.340 -0.007 0.000 0.221 41 L C 0.159 176.939 176.870 -0.150 0.000 1.079 41 L CA 2.542 57.229 54.840 -0.255 0.000 0.778 41 L CB -2.375 39.494 42.059 -0.318 0.000 0.893 41 L HN 0.346 nan 8.230 nan 0.000 0.437 42 P HA -0.106 nan 4.420 nan 0.000 0.218 42 P C 1.877 179.147 177.300 -0.049 0.000 1.149 42 P CA 1.226 64.300 63.100 -0.045 0.000 0.817 42 P CB -0.062 31.624 31.700 -0.024 0.000 0.785 43 V N 0.023 119.895 119.914 -0.070 0.000 2.358 43 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 43 V C 2.607 178.625 176.094 -0.128 0.000 1.047 43 V CA 1.378 63.632 62.300 -0.077 0.000 1.035 43 V CB -1.130 30.662 31.823 -0.052 0.000 0.658 43 V HN 0.001 nan 8.190 nan 0.000 0.452 44 I N 0.211 120.688 120.570 -0.155 0.000 2.091 44 I HA -0.333 3.833 4.170 -0.007 0.000 0.239 44 I C 2.670 178.723 176.117 -0.107 0.000 1.061 44 I CA 2.291 63.494 61.300 -0.162 0.000 1.317 44 I CB -0.396 37.501 38.000 -0.171 0.000 1.031 44 I HN 0.400 nan 8.210 nan 0.000 0.401 45 E N 0.951 121.109 120.200 -0.070 0.000 2.070 45 E HA -0.320 4.026 4.350 -0.007 0.000 0.197 45 E C 2.297 178.892 176.600 -0.010 0.000 1.004 45 E CA 1.753 58.143 56.400 -0.016 0.000 0.805 45 E CB -0.048 29.682 29.700 0.050 0.000 0.744 45 E HN 0.307 nan 8.360 nan 0.000 0.451 46 R N 0.403 120.890 120.500 -0.022 0.000 2.075 46 R HA -0.150 4.186 4.340 -0.007 0.000 0.230 46 R C 2.493 178.774 176.300 -0.031 0.000 1.140 46 R CA 1.807 57.897 56.100 -0.017 0.000 0.928 46 R CB -0.552 29.736 30.300 -0.020 0.000 0.834 46 R HN 0.225 nan 8.270 nan 0.000 0.429 47 L N 0.225 121.400 121.223 -0.080 0.000 2.127 47 L HA -0.091 4.245 4.340 -0.007 0.000 0.211 47 L C 2.567 179.411 176.870 -0.043 0.000 1.089 47 L CA 1.411 56.188 54.840 -0.105 0.000 0.757 47 L CB -0.728 41.145 42.059 -0.311 0.000 0.899 47 L HN 0.615 nan 8.230 nan 0.000 0.434 48 G N -1.036 107.737 108.800 -0.045 0.000 2.448 48 G HA2 0.056 4.012 3.960 -0.007 0.000 0.218 48 G HA3 0.056 4.012 3.960 -0.007 0.000 0.218 48 G C 1.280 176.188 174.900 0.013 0.000 1.135 48 G CA 0.586 45.680 45.100 -0.009 0.000 0.784 48 G HN 0.539 nan 8.290 nan 0.000 0.543 49 G N -0.571 108.236 108.800 0.012 0.000 2.160 49 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.251 49 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.251 49 G C 0.136 175.055 174.900 0.031 0.000 1.008 49 G CA 0.989 46.103 45.100 0.022 0.000 0.724 49 G HN 0.935 nan 8.290 nan 0.000 0.514 50 K N -0.964 119.458 120.400 0.037 0.000 2.642 50 K HA 0.424 4.740 4.320 -0.007 0.000 0.290 50 K C -1.634 175.018 176.600 0.087 0.000 1.006 50 K CA -0.751 55.574 56.287 0.062 0.000 0.869 50 K CB 0.849 33.382 32.500 0.055 0.000 1.499 50 K HN 0.261 nan 8.250 nan 0.000 0.403 51 H N 2.514 121.592 119.070 0.013 0.000 2.604 51 H HA 0.461 5.013 4.556 -0.007 0.000 0.306 51 H C -2.273 173.070 175.328 0.026 0.000 1.075 51 H CA -1.323 54.735 56.048 0.017 0.000 1.357 51 H CB 1.216 30.991 29.762 0.021 0.000 1.426 51 H HN 0.254 nan 8.280 nan 0.000 0.470 52 P HA 0.198 nan 4.420 nan 0.000 0.304 52 P C -0.742 176.218 177.300 -0.568 0.000 1.360 52 P CA -0.759 62.117 63.100 -0.373 0.000 0.869 52 P CB 1.703 33.274 31.700 -0.215 0.000 0.988 53 T N 3.645 118.037 114.554 -0.271 0.000 2.884 53 T HA 0.313 4.659 4.350 -0.007 0.000 0.298 53 T C -0.435 174.239 174.700 -0.044 0.000 0.998 53 T CA 0.374 62.402 62.100 -0.120 0.000 1.124 53 T CB -0.118 68.724 68.868 -0.043 0.000 0.931 53 T HN 0.229 nan 8.240 nan 0.000 0.531 54 F N 4.132 124.019 119.950 -0.104 0.000 2.458 54 F HA 0.620 5.143 4.527 -0.007 0.000 0.336 54 F C -1.002 174.777 175.800 -0.034 0.000 1.114 54 F CA -1.050 56.904 58.000 -0.076 0.000 0.987 54 F CB 1.096 40.057 39.000 -0.064 0.000 1.130 54 F HN 0.248 nan 8.300 nan 0.000 0.458 55 V N 5.832 125.135 119.914 -1.019 0.000 2.443 55 V HA 0.256 4.372 4.120 -0.007 0.000 0.293 55 V C -0.419 174.993 176.094 -1.138 0.000 1.021 55 V CA -0.929 60.885 62.300 -0.810 0.000 0.848 55 V CB 1.402 33.008 31.823 -0.363 0.000 0.998 55 V HN 0.778 nan 8.190 nan 0.000 0.424 56 E N 3.292 123.022 120.200 -0.784 0.000 2.259 56 E HA 0.614 4.960 4.350 -0.007 0.000 0.281 56 E C 0.229 176.724 176.600 -0.176 0.000 1.037 56 E CA 0.300 56.482 56.400 -0.363 0.000 0.854 56 E CB 1.140 30.859 29.700 0.033 0.000 1.051 56 E HN 0.962 nan 8.360 nan 0.000 0.409 57 G N 3.371 112.108 108.800 -0.106 0.000 2.313 57 G HA2 0.071 4.027 3.960 -0.007 0.000 0.296 57 G HA3 0.071 4.027 3.960 -0.007 0.000 0.296 57 G C -1.799 173.091 174.900 -0.016 0.000 1.356 57 G CA -0.775 44.294 45.100 -0.051 0.000 0.833 57 G HN 0.521 nan 8.290 nan 0.000 0.552 58 D N -0.244 120.158 120.400 0.002 0.000 2.350 58 D HA 0.387 5.023 4.640 -0.007 0.000 0.245 58 D C 1.949 178.267 176.300 0.029 0.000 1.036 58 D CA -0.547 53.467 54.000 0.024 0.000 0.848 58 D CB 1.964 42.780 40.800 0.026 0.000 1.307 58 D HN 0.470 nan 8.370 nan 0.000 0.469 59 I N 0.815 121.419 120.570 0.056 0.000 2.454 59 I HA -0.187 3.979 4.170 -0.007 0.000 0.254 59 I C 1.797 177.934 176.117 0.034 0.000 1.156 59 I CA 0.687 62.022 61.300 0.058 0.000 1.433 59 I CB -0.138 37.933 38.000 0.118 0.000 1.082 59 I HN 0.125 nan 8.210 nan 0.000 0.432 60 R N 1.307 121.829 120.500 0.037 0.000 2.189 60 R HA -0.021 4.315 4.340 -0.007 0.000 0.223 60 R C 0.921 177.229 176.300 0.013 0.000 1.092 60 R CA 0.535 56.650 56.100 0.024 0.000 0.989 60 R CB -0.503 29.813 30.300 0.027 0.000 0.876 60 R HN 0.353 nan 8.270 nan 0.000 0.457 61 N N 1.860 120.568 118.700 0.013 0.000 2.605 61 N HA -0.070 4.666 4.740 -0.007 0.000 0.258 61 N C 0.461 175.974 175.510 0.005 0.000 1.156 61 N CA 0.245 53.300 53.050 0.008 0.000 1.008 61 N CB 0.669 39.161 38.487 0.008 0.000 1.354 61 N HN 0.219 nan 8.380 nan 0.000 0.509 62 E N 2.736 122.936 120.200 0.001 0.000 2.118 62 E HA -0.231 4.114 4.350 -0.007 0.000 0.195 62 E C 1.378 177.980 176.600 0.004 0.000 0.992 62 E CA 1.333 57.731 56.400 -0.003 0.000 0.804 62 E CB 0.138 29.833 29.700 -0.008 0.000 0.741 62 E HN 0.673 nan 8.360 nan 0.000 0.458 63 A N 0.979 123.804 122.820 0.009 0.000 1.877 63 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 63 A C 2.136 179.733 177.584 0.022 0.000 1.186 63 A CA 1.409 53.457 52.037 0.018 0.000 0.620 63 A CB -0.665 18.345 19.000 0.017 0.000 0.822 63 A HN 0.398 nan 8.150 nan 0.000 0.443 64 L N -0.889 120.343 121.223 0.015 0.000 2.093 64 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 64 L C 2.236 179.115 176.870 0.014 0.000 1.085 64 L CA 1.892 56.741 54.840 0.015 0.000 0.755 64 L CB -0.543 41.519 42.059 0.004 0.000 0.904 64 L HN 0.288 nan 8.230 nan 0.000 0.435 65 M N -0.851 118.753 119.600 0.006 0.000 2.086 65 M HA -0.148 4.328 4.480 -0.007 0.000 0.261 65 M C 2.195 178.490 176.300 -0.008 0.000 1.067 65 M CA 2.121 57.420 55.300 -0.002 0.000 1.116 65 M CB -1.891 30.704 32.600 -0.008 0.000 1.348 65 M HN 0.280 nan 8.290 nan 0.000 0.407 66 T N 0.135 114.685 114.554 -0.006 0.000 2.720 66 T HA -0.194 4.152 4.350 -0.007 0.000 0.268 66 T C 1.767 176.479 174.700 0.020 0.000 1.037 66 T CA 1.718 63.801 62.100 -0.028 0.000 1.144 66 T CB -0.270 68.614 68.868 0.027 0.000 0.864 66 T HN 0.490 nan 8.240 nan 0.000 0.444 67 E N 0.756 121.001 120.200 0.075 0.000 2.038 67 E HA -0.146 4.199 4.350 -0.007 0.000 0.195 67 E C 2.178 178.845 176.600 0.112 0.000 1.000 67 E CA 1.214 57.679 56.400 0.109 0.000 0.803 67 E CB -0.293 29.448 29.700 0.070 0.000 0.750 67 E HN 0.484 nan 8.360 nan 0.000 0.448 68 I N 0.875 121.503 120.570 0.097 0.000 2.151 68 I HA -0.336 3.830 4.170 -0.007 0.000 0.243 68 I C 2.505 178.738 176.117 0.195 0.000 1.080 68 I CA 1.064 62.470 61.300 0.176 0.000 1.339 68 I CB -0.261 37.785 38.000 0.076 0.000 1.039 68 I HN 0.234 nan 8.210 nan 0.000 0.409 69 L N -0.467 120.784 121.223 0.046 0.000 2.012 69 L HA -0.282 4.054 4.340 -0.007 0.000 0.210 69 L C 2.522 179.382 176.870 -0.017 0.000 1.073 69 L CA 1.767 56.588 54.840 -0.032 0.000 0.748 69 L CB -0.856 41.106 42.059 -0.160 0.000 0.891 69 L HN 0.315 nan 8.230 nan 0.000 0.431 70 H N -1.003 118.087 119.070 0.035 0.000 2.307 70 H HA -0.134 4.418 4.556 -0.007 0.000 0.303 70 H C 1.973 177.283 175.328 -0.030 0.000 1.073 70 H CA 1.098 57.148 56.048 0.003 0.000 1.338 70 H CB 0.128 29.886 29.762 -0.007 0.000 1.389 70 H HN 0.233 nan 8.280 nan 0.000 0.503 71 D N -0.023 120.426 120.400 0.083 0.000 2.158 71 D HA -0.155 4.481 4.640 -0.007 0.000 0.197 71 D C 1.302 177.396 176.300 -0.343 0.000 0.995 71 D CA 1.384 55.294 54.000 -0.151 0.000 0.846 71 D CB -0.184 40.457 40.800 -0.264 0.000 0.941 71 D HN 0.609 nan 8.370 nan 0.000 0.456 72 H N -0.792 118.301 119.070 0.038 0.000 2.549 72 H HA 0.482 5.034 4.556 -0.007 0.000 0.279 72 H C 0.498 175.841 175.328 0.024 0.000 1.018 72 H CA 0.448 56.511 56.048 0.026 0.000 1.175 72 H CB 0.494 30.265 29.762 0.015 0.000 1.485 72 H HN 0.001 nan 8.280 nan 0.000 0.543 73 A N 1.722 124.600 122.820 0.096 0.000 2.519 73 A HA -0.192 4.124 4.320 -0.007 0.000 0.297 73 A C 0.327 177.947 177.584 0.061 0.000 1.472 73 A CA 0.130 52.208 52.037 0.068 0.000 0.739 73 A CB -2.363 16.668 19.000 0.052 0.000 1.096 73 A HN 0.274 nan 8.150 nan 0.000 0.414 74 I N 0.862 121.460 120.570 0.048 0.000 2.634 74 I HA 0.107 4.273 4.170 -0.007 0.000 0.284 74 I C 1.077 177.184 176.117 -0.015 0.000 1.124 74 I CA 0.175 61.487 61.300 0.020 0.000 1.417 74 I CB 0.576 38.580 38.000 0.007 0.000 1.396 74 I HN 0.481 nan 8.210 nan 0.000 0.571 75 D N 2.560 122.950 120.400 -0.017 0.000 2.338 75 D HA 0.013 4.649 4.640 -0.007 0.000 0.224 75 D C 0.817 177.082 176.300 -0.058 0.000 0.967 75 D CA 1.065 55.044 54.000 -0.035 0.000 0.896 75 D CB 0.750 41.541 40.800 -0.015 0.000 1.028 75 D HN 0.544 nan 8.370 nan 0.000 0.493 76 T N -0.103 114.421 114.554 -0.050 0.000 2.894 76 T HA 0.475 4.821 4.350 -0.007 0.000 0.309 76 T C -1.720 172.952 174.700 -0.046 0.000 1.208 76 T CA -0.591 61.478 62.100 -0.051 0.000 1.016 76 T CB 1.894 70.722 68.868 -0.066 0.000 1.192 76 T HN -0.303 nan 8.240 nan 0.000 0.491 77 V N 4.751 124.645 119.914 -0.033 0.000 2.487 77 V HA 0.560 4.676 4.120 -0.007 0.000 0.298 77 V C -0.325 175.598 176.094 -0.285 0.000 1.028 77 V CA -0.768 61.489 62.300 -0.072 0.000 0.860 77 V CB 1.541 33.414 31.823 0.083 0.000 0.991 77 V HN 0.774 nan 8.190 nan 0.000 0.427 78 I N 4.423 124.841 120.570 -0.253 0.000 2.312 78 I HA 0.353 4.519 4.170 -0.007 0.000 0.290 78 I C -0.508 175.380 176.117 -0.381 0.000 1.008 78 I CA -0.486 60.590 61.300 -0.373 0.000 1.226 78 I CB 0.954 38.799 38.000 -0.259 0.000 1.371 78 I HN 0.663 nan 8.210 nan 0.000 0.468 79 H N 6.808 125.503 119.070 -0.625 0.000 2.661 79 H HA 0.363 4.915 4.556 -0.007 0.000 0.290 79 H C -0.608 174.560 175.328 -0.266 0.000 1.082 79 H CA -0.710 55.145 56.048 -0.322 0.000 1.234 79 H CB 0.485 30.128 29.762 -0.198 0.000 1.387 79 H HN 0.431 nan 8.280 nan 0.000 0.476 80 F N 2.394 122.264 119.950 -0.134 0.000 2.720 80 F HA 0.388 4.911 4.527 -0.007 0.000 0.301 80 F C 1.526 177.233 175.800 -0.154 0.000 1.103 80 F CA 0.302 58.207 58.000 -0.159 0.000 1.291 80 F CB -0.007 38.941 39.000 -0.087 0.000 1.086 80 F HN 0.571 nan 8.300 nan 0.000 0.592 81 A N 0.951 123.804 122.820 0.055 0.000 2.524 81 A HA 0.511 4.827 4.320 -0.007 0.000 0.250 81 A C 0.749 178.363 177.584 0.050 0.000 1.078 81 A CA 1.046 53.146 52.037 0.106 0.000 0.761 81 A CB -0.778 18.353 19.000 0.219 0.000 1.012 81 A HN 0.532 nan 8.150 nan 0.000 0.500 82 G N 0.508 109.352 108.800 0.074 0.000 2.320 82 G HA2 0.428 4.384 3.960 -0.007 0.000 0.297 82 G HA3 0.428 4.384 3.960 -0.007 0.000 0.297 82 G C -1.369 173.546 174.900 0.025 0.000 1.344 82 G CA -0.987 44.149 45.100 0.061 0.000 0.851 82 G HN 0.819 nan 8.290 nan 0.000 0.567 83 L N 0.079 121.269 121.223 -0.055 0.000 2.317 83 L HA 0.622 4.958 4.340 -0.007 0.000 0.281 83 L C 0.448 177.415 176.870 0.162 0.000 1.024 83 L CA -0.912 53.831 54.840 -0.162 0.000 0.810 83 L CB 2.080 43.661 42.059 -0.796 0.000 1.240 83 L HN 0.804 nan 8.230 nan 0.000 0.427 84 K N 0.442 120.952 120.400 0.183 0.000 2.564 84 K HA 0.405 4.721 4.320 -0.007 0.000 0.201 84 K C -0.231 176.234 176.600 -0.225 0.000 1.086 84 K CA -0.244 56.013 56.287 -0.050 0.000 1.062 84 K CB 1.013 33.493 32.500 -0.033 0.000 0.849 84 K HN 0.376 nan 8.250 nan 0.000 0.529 85 A N 1.281 124.177 122.820 0.126 0.000 2.316 85 A HA 0.423 4.739 4.320 -0.007 0.000 0.311 85 A C 1.115 178.608 177.584 -0.151 0.000 1.339 85 A CA -0.697 51.342 52.037 0.004 0.000 0.960 85 A CB 0.160 19.235 19.000 0.125 0.000 1.152 85 A HN 0.063 nan 8.150 nan 0.000 0.547 86 V N 3.765 123.560 119.914 -0.198 0.000 2.231 86 V HA -0.289 3.827 4.120 -0.007 0.000 0.248 86 V C 2.756 178.752 176.094 -0.163 0.000 1.054 86 V CA 2.866 65.069 62.300 -0.162 0.000 1.015 86 V CB -1.185 30.593 31.823 -0.075 0.000 0.638 86 V HN 0.929 nan 8.190 nan 0.000 0.444 87 G N -1.246 107.490 108.800 -0.107 0.000 2.422 87 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.218 87 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.218 87 G C 1.532 176.357 174.900 -0.124 0.000 1.140 87 G CA 0.825 45.869 45.100 -0.093 0.000 0.775 87 G HN 0.604 nan 8.290 nan 0.000 0.545 88 E N 1.104 121.221 120.200 -0.138 0.000 2.106 88 E HA -0.160 4.186 4.350 -0.007 0.000 0.192 88 E C 2.690 179.070 176.600 -0.367 0.000 0.984 88 E CA 1.314 57.641 56.400 -0.122 0.000 0.806 88 E CB -0.132 29.594 29.700 0.044 0.000 0.750 88 E HN 0.519 nan 8.360 nan 0.000 0.458 89 S N -0.288 114.920 115.700 -0.821 0.000 2.383 89 S HA -0.135 4.331 4.470 -0.007 0.000 0.229 89 S C 2.023 176.384 174.600 -0.398 0.000 1.030 89 S CA 1.309 58.861 58.200 -1.081 0.000 1.002 89 S CB -0.415 62.172 63.200 -1.023 0.000 0.829 89 S HN 0.168 nan 8.310 nan 0.000 0.467 90 V N 1.695 121.466 119.914 -0.238 0.000 2.548 90 V HA -0.067 4.049 4.120 -0.007 0.000 0.249 90 V C 2.826 178.883 176.094 -0.061 0.000 1.055 90 V CA 1.536 63.772 62.300 -0.106 0.000 1.065 90 V CB -0.658 31.120 31.823 -0.075 0.000 0.681 90 V HN 0.502 nan 8.190 nan 0.000 0.462 91 Q N 0.476 120.236 119.800 -0.067 0.000 2.212 91 Q HA 0.024 4.360 4.340 -0.007 0.000 0.199 91 Q C 0.856 176.866 176.000 0.017 0.000 0.950 91 Q CA 0.833 56.627 55.803 -0.014 0.000 0.863 91 Q CB 0.064 28.801 28.738 -0.002 0.000 0.944 91 Q HN 0.571 nan 8.270 nan 0.000 0.465 92 K N 0.790 121.201 120.400 0.017 0.000 3.084 92 K HA 0.201 4.517 4.320 -0.007 0.000 0.172 92 K C -2.058 174.627 176.600 0.141 0.000 1.078 92 K CA -1.214 55.134 56.287 0.101 0.000 0.875 92 K CB 1.396 33.998 32.500 0.170 0.000 1.064 92 K HN -0.129 nan 8.250 nan 0.000 0.597 93 P HA -0.227 nan 4.420 nan 0.000 0.216 93 P C 1.221 178.649 177.300 0.214 0.000 1.153 93 P CA 1.233 64.386 63.100 0.089 0.000 0.858 93 P CB 0.239 32.046 31.700 0.180 0.000 0.789 94 L N -0.338 121.025 121.223 0.234 0.000 2.042 94 L HA -0.173 4.163 4.340 -0.007 0.000 0.210 94 L C 2.694 179.688 176.870 0.207 0.000 1.076 94 L CA 1.696 56.682 54.840 0.244 0.000 0.749 94 L CB -1.006 41.148 42.059 0.160 0.000 0.893 94 L HN 0.043 nan 8.230 nan 0.000 0.432 95 E N -0.803 119.506 120.200 0.182 0.000 2.110 95 E HA -0.220 4.125 4.350 -0.007 0.000 0.193 95 E C 2.137 178.766 176.600 0.047 0.000 0.988 95 E CA 1.233 57.704 56.400 0.118 0.000 0.804 95 E CB -0.035 29.742 29.700 0.129 0.000 0.745 95 E HN 0.434 nan 8.360 nan 0.000 0.458 96 Y N -0.632 119.660 120.300 -0.013 0.000 2.200 96 Y HA -0.200 4.346 4.550 -0.007 0.000 0.290 96 Y C 1.903 177.749 175.900 -0.089 0.000 1.137 96 Y CA 1.292 59.344 58.100 -0.079 0.000 1.163 96 Y CB -0.472 37.881 38.460 -0.178 0.000 0.988 96 Y HN 0.153 nan 8.280 nan 0.000 0.518 97 Y N -0.727 119.677 120.300 0.172 0.000 2.242 97 Y HA -0.230 4.316 4.550 -0.006 0.000 0.291 97 Y C 2.311 178.242 175.900 0.053 0.000 1.137 97 Y CA 1.170 59.324 58.100 0.090 0.000 1.181 97 Y CB -0.262 38.237 38.460 0.065 0.000 0.989 97 Y HN 0.080 nan 8.280 nan 0.000 0.527 98 D N -0.078 120.435 120.400 0.188 0.000 2.084 98 D HA -0.178 4.457 4.640 -0.007 0.000 0.196 98 D C 1.734 178.077 176.300 0.072 0.000 0.985 98 D CA 1.455 55.520 54.000 0.109 0.000 0.826 98 D CB -0.320 40.530 40.800 0.083 0.000 0.978 98 D HN 0.191 nan 8.370 nan 0.000 0.456 99 N N -0.136 118.584 118.700 0.032 0.000 2.120 99 N HA -0.115 4.621 4.740 -0.007 0.000 0.188 99 N C 1.330 176.880 175.510 0.066 0.000 1.024 99 N CA 0.930 53.991 53.050 0.018 0.000 0.852 99 N CB -0.139 38.312 38.487 -0.060 0.000 1.003 99 N HN 0.261 nan 8.380 nan 0.000 0.424 100 N N 0.471 119.212 118.700 0.069 0.000 2.258 100 N HA -0.017 4.719 4.740 -0.007 0.000 0.183 100 N C 2.048 177.632 175.510 0.125 0.000 1.029 100 N CA 0.580 53.702 53.050 0.120 0.000 0.857 100 N CB -0.626 37.919 38.487 0.096 0.000 1.008 100 N HN -0.018 nan 8.380 nan 0.000 0.433 101 V N 1.761 121.747 119.914 0.121 0.000 2.273 101 V HA -0.113 4.003 4.120 -0.007 0.000 0.242 101 V C 2.137 178.254 176.094 0.038 0.000 1.035 101 V CA 1.621 63.970 62.300 0.082 0.000 1.013 101 V CB -0.787 31.115 31.823 0.131 0.000 0.652 101 V HN 0.270 nan 8.190 nan 0.000 0.452 102 N N 1.184 119.916 118.700 0.053 0.000 2.120 102 N HA -0.099 4.637 4.740 -0.007 0.000 0.188 102 N C 1.848 177.370 175.510 0.020 0.000 1.024 102 N CA 1.700 54.762 53.050 0.021 0.000 0.852 102 N CB -0.603 37.901 38.487 0.028 0.000 1.003 102 N HN 0.375 nan 8.380 nan 0.000 0.424 103 G N -1.039 107.794 108.800 0.055 0.000 2.469 103 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.219 103 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.219 103 G C 1.476 176.409 174.900 0.054 0.000 1.150 103 G CA 1.584 46.729 45.100 0.075 0.000 0.763 103 G HN 0.410 nan 8.290 nan 0.000 0.561 104 T N 0.775 115.369 114.554 0.067 0.000 2.904 104 T HA -0.030 4.316 4.350 -0.007 0.000 0.267 104 T C 2.203 176.806 174.700 -0.162 0.000 1.059 104 T CA 0.921 62.991 62.100 -0.049 0.000 1.137 104 T CB -0.118 68.751 68.868 0.000 0.000 0.879 104 T HN 0.129 nan 8.240 nan 0.000 0.467 105 L N 1.563 122.713 121.223 -0.120 0.000 2.046 105 L HA 0.008 4.344 4.340 -0.007 0.000 0.208 105 L C 2.419 179.217 176.870 -0.119 0.000 1.077 105 L CA 1.659 56.412 54.840 -0.144 0.000 0.747 105 L CB -0.426 41.570 42.059 -0.105 0.000 0.896 105 L HN -0.009 nan 8.230 nan 0.000 0.432 106 R N -0.575 119.879 120.500 -0.076 0.000 2.081 106 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 106 R C 2.188 178.450 176.300 -0.064 0.000 1.131 106 R CA 1.632 57.699 56.100 -0.055 0.000 0.960 106 R CB -1.260 29.025 30.300 -0.025 0.000 0.856 106 R HN 0.370 nan 8.270 nan 0.000 0.436 107 L N 2.008 123.180 121.223 -0.086 0.000 1.989 107 L HA -0.129 4.207 4.340 -0.007 0.000 0.211 107 L C 2.267 179.080 176.870 -0.096 0.000 1.071 107 L CA 1.671 56.455 54.840 -0.093 0.000 0.749 107 L CB -0.551 41.408 42.059 -0.166 0.000 0.890 107 L HN 0.218 nan 8.230 nan 0.000 0.431 108 I N -3.950 116.510 120.570 -0.183 0.000 2.676 108 I HA -0.077 4.089 4.170 -0.007 0.000 0.259 108 I C 2.101 178.176 176.117 -0.070 0.000 1.194 108 I CA 1.011 62.212 61.300 -0.165 0.000 1.473 108 I CB -0.718 37.035 38.000 -0.413 0.000 1.096 108 I HN 0.114 nan 8.210 nan 0.000 0.443 109 S N 1.899 117.545 115.700 -0.090 0.000 2.368 109 S HA -0.047 4.419 4.470 -0.007 0.000 0.224 109 S C 2.371 176.963 174.600 -0.013 0.000 1.029 109 S CA 1.448 59.614 58.200 -0.057 0.000 0.988 109 S CB -0.342 62.820 63.200 -0.062 0.000 0.838 109 S HN 0.677 nan 8.310 nan 0.000 0.462 110 A N 1.638 124.447 122.820 -0.019 0.000 1.902 110 A HA -0.089 4.227 4.320 -0.007 0.000 0.217 110 A C 2.153 179.724 177.584 -0.022 0.000 1.181 110 A CA 1.529 53.555 52.037 -0.019 0.000 0.623 110 A CB -0.647 18.338 19.000 -0.025 0.000 0.818 110 A HN 0.471 nan 8.150 nan 0.000 0.443 111 M N -1.405 118.205 119.600 0.017 0.000 2.117 111 M HA -0.154 4.322 4.480 -0.007 0.000 0.262 111 M C 2.442 178.779 176.300 0.061 0.000 1.065 111 M CA 1.291 56.605 55.300 0.024 0.000 1.114 111 M CB -0.368 32.300 32.600 0.114 0.000 1.361 111 M HN 0.288 nan 8.290 nan 0.000 0.408 112 R N 0.387 120.995 120.500 0.180 0.000 2.080 112 R HA -0.119 4.217 4.340 -0.007 0.000 0.236 112 R C 2.274 178.621 176.300 0.078 0.000 1.137 112 R CA 1.937 58.154 56.100 0.196 0.000 0.943 112 R CB -0.967 29.423 30.300 0.150 0.000 0.846 112 R HN 0.427 nan 8.270 nan 0.000 0.431 113 A N 0.666 123.511 122.820 0.042 0.000 1.940 113 A HA -0.101 4.215 4.320 -0.007 0.000 0.219 113 A C 2.091 179.691 177.584 0.027 0.000 1.176 113 A CA 1.907 53.969 52.037 0.041 0.000 0.631 113 A CB -0.372 18.651 19.000 0.039 0.000 0.814 113 A HN 0.410 nan 8.150 nan 0.000 0.446 114 A N -1.800 120.963 122.820 -0.095 0.000 2.275 114 A HA 0.313 4.629 4.320 -0.007 0.000 0.212 114 A C 0.851 178.352 177.584 -0.138 0.000 1.201 114 A CA 0.705 52.556 52.037 -0.309 0.000 0.843 114 A CB -0.533 18.100 19.000 -0.612 0.000 0.873 114 A HN 0.663 nan 8.150 nan 0.000 0.492 115 N N -1.399 117.265 118.700 -0.060 0.000 2.754 115 N HA -0.136 4.599 4.740 -0.007 0.000 0.248 115 N C -0.777 174.638 175.510 -0.158 0.000 1.093 115 N CA 0.843 53.854 53.050 -0.064 0.000 0.699 115 N CB -1.614 36.865 38.487 -0.014 0.000 1.016 115 N HN 0.179 nan 8.380 nan 0.000 0.552 116 V N 0.537 120.317 119.914 -0.223 0.000 2.439 116 V HA 0.300 4.416 4.120 -0.007 0.000 0.282 116 V C 1.107 176.796 176.094 -0.675 0.000 1.039 116 V CA -0.099 62.016 62.300 -0.310 0.000 0.913 116 V CB 1.838 33.538 31.823 -0.206 0.000 0.983 116 V HN 0.199 nan 8.190 nan 0.000 0.460 117 K N 2.397 122.359 120.400 -0.730 0.000 2.501 117 K HA 0.315 4.631 4.320 -0.007 0.000 0.204 117 K C -0.205 175.967 176.600 -0.713 0.000 1.067 117 K CA -0.287 55.231 56.287 -1.281 0.000 1.060 117 K CB 0.534 32.455 32.500 -0.966 0.000 0.873 117 K HN 0.512 nan 8.250 nan 0.000 0.540 118 N N 1.061 119.549 118.700 -0.353 0.000 2.417 118 N HA 0.323 5.059 4.740 -0.007 0.000 0.274 118 N C -1.606 173.975 175.510 0.119 0.000 0.987 118 N CA -0.221 52.790 53.050 -0.065 0.000 0.912 118 N CB 1.189 39.645 38.487 -0.052 0.000 1.177 118 N HN -0.004 nan 8.380 nan 0.000 0.490 119 F N 2.457 122.434 119.950 0.044 0.000 2.581 119 F HA 0.494 5.017 4.527 -0.007 0.000 0.311 119 F C -1.241 174.631 175.800 0.120 0.000 1.113 119 F CA -0.920 57.142 58.000 0.102 0.000 0.935 119 F CB 1.352 40.491 39.000 0.231 0.000 1.232 119 F HN 0.187 nan 8.300 nan 0.000 0.445 120 I N 6.939 127.300 120.570 -0.348 0.000 2.405 120 I HA 0.201 4.367 4.170 -0.007 0.000 0.280 120 I C -0.814 175.079 176.117 -0.375 0.000 1.027 120 I CA -0.554 60.602 61.300 -0.240 0.000 1.161 120 I CB 0.919 38.786 38.000 -0.221 0.000 1.300 120 I HN 0.517 nan 8.210 nan 0.000 0.463 121 F N 4.792 124.608 119.950 -0.224 0.000 2.424 121 F HA 0.253 4.775 4.527 -0.007 0.000 0.356 121 F C 0.980 176.727 175.800 -0.088 0.000 1.110 121 F CA -0.110 57.835 58.000 -0.091 0.000 1.161 121 F CB 1.005 40.136 39.000 0.219 0.000 1.115 121 F HN 0.389 nan 8.300 nan 0.000 0.507 122 S N 5.131 120.462 115.700 -0.615 0.000 2.700 122 S HA 0.087 4.553 4.470 -0.007 0.000 0.321 122 S C 0.283 174.276 174.600 -1.012 0.000 1.161 122 S CA -0.257 57.679 58.200 -0.440 0.000 1.078 122 S CB -0.015 63.136 63.200 -0.081 0.000 1.302 122 S HN 0.781 nan 8.310 nan 0.000 0.540 123 S N 2.870 118.021 115.700 -0.916 0.000 2.477 123 S HA 0.659 5.125 4.470 -0.007 0.000 0.261 123 S C 0.027 174.136 174.600 -0.818 0.000 1.197 123 S CA -0.447 57.215 58.200 -0.897 0.000 1.015 123 S CB 0.861 63.793 63.200 -0.446 0.000 1.077 123 S HN 0.634 nan 8.310 nan 0.000 0.505 124 S N -1.227 114.126 115.700 -0.578 0.000 2.533 124 S HA 0.606 5.072 4.470 -0.007 0.000 0.271 124 S C -0.042 174.291 174.600 -0.445 0.000 1.143 124 S CA -0.052 57.835 58.200 -0.521 0.000 0.891 124 S CB 1.163 64.223 63.200 -0.234 0.000 1.105 124 S HN 0.922 nan 8.310 nan 0.000 0.468 125 A N 2.596 125.073 122.820 -0.572 0.000 2.235 125 A HA 0.111 4.427 4.320 -0.007 0.000 0.208 125 A C 1.968 179.425 177.584 -0.211 0.000 1.172 125 A CA 1.419 53.080 52.037 -0.627 0.000 0.786 125 A CB -1.168 16.826 19.000 -1.678 0.000 0.804 125 A HN 1.251 nan 8.150 nan 0.000 0.479 126 T N -1.792 112.718 114.554 -0.074 0.000 2.962 126 T HA -0.139 4.207 4.350 -0.007 0.000 0.270 126 T C 1.716 176.362 174.700 -0.090 0.000 1.088 126 T CA 1.484 63.618 62.100 0.058 0.000 1.127 126 T CB -1.204 67.750 68.868 0.143 0.000 0.883 126 T HN 0.794 nan 8.240 nan 0.000 0.493 127 V N -1.296 118.478 119.914 -0.234 0.000 2.568 127 V HA -0.134 3.982 4.120 -0.007 0.000 0.253 127 V C 2.222 178.112 176.094 -0.340 0.000 1.072 127 V CA 1.146 63.260 62.300 -0.309 0.000 1.084 127 V CB -1.700 29.881 31.823 -0.403 0.000 0.676 127 V HN 0.565 nan 8.190 nan 0.000 0.469 128 Y N 2.220 122.350 120.300 -0.284 0.000 2.497 128 Y HA 0.301 4.846 4.550 -0.008 0.000 0.292 128 Y C 2.327 178.023 175.900 -0.341 0.000 1.137 128 Y CA 0.729 58.585 58.100 -0.407 0.000 1.285 128 Y CB -0.862 37.040 38.460 -0.930 0.000 0.991 128 Y HN 0.520 nan 8.280 nan 0.000 0.556 129 G N 0.711 109.436 108.800 -0.124 0.000 2.684 129 G HA2 -0.412 3.544 3.960 -0.007 0.000 0.342 129 G HA3 -0.412 3.544 3.960 -0.007 0.000 0.342 129 G C 0.509 175.360 174.900 -0.082 0.000 1.316 129 G CA 0.907 45.955 45.100 -0.087 0.000 0.994 129 G HN 0.403 nan 8.290 nan 0.000 0.541 130 D N 1.760 122.135 120.400 -0.042 0.000 2.587 130 D HA 0.128 4.764 4.640 -0.007 0.000 0.233 130 D C 0.514 176.805 176.300 -0.015 0.000 1.213 130 D CA -0.168 53.825 54.000 -0.012 0.000 0.827 130 D CB -0.455 40.346 40.800 0.003 0.000 1.006 130 D HN 0.226 nan 8.370 nan 0.000 0.490 131 N N 2.060 120.740 118.700 -0.032 0.000 2.994 131 N HA 0.158 4.894 4.740 -0.007 0.000 0.306 131 N C -2.357 173.123 175.510 -0.050 0.000 1.348 131 N CA -0.865 52.160 53.050 -0.041 0.000 1.109 131 N CB 1.166 39.627 38.487 -0.043 0.000 1.415 131 N HN 0.288 nan 8.380 nan 0.000 0.529 132 P HA 0.440 nan 4.420 nan 0.000 0.338 132 P C -0.843 176.350 177.300 -0.179 0.000 1.273 132 P CA -0.320 62.821 63.100 0.067 0.000 0.778 132 P CB 1.400 33.298 31.700 0.331 0.000 1.452 133 K N -1.058 119.277 120.400 -0.108 0.000 2.322 133 K HA 0.046 4.362 4.320 -0.007 0.000 1.022 133 K C -1.285 175.433 176.600 0.198 0.000 1.130 133 K CA -0.030 56.212 56.287 -0.074 0.000 1.005 133 K CB -1.531 30.752 32.500 -0.361 0.000 3.438 133 K HN 0.340 nan 8.250 nan 0.000 0.107 134 I N 3.882 124.421 120.570 -0.052 0.000 2.608 134 I HA 0.435 4.601 4.170 -0.007 0.000 0.295 134 I C -1.684 174.124 176.117 -0.516 0.000 1.049 134 I CA -2.225 58.820 61.300 -0.425 0.000 1.063 134 I CB 1.956 39.576 38.000 -0.632 0.000 1.248 134 I HN 0.430 nan 8.210 nan 0.000 0.424 135 P HA 0.143 nan 4.420 nan 0.000 0.274 135 P C -1.376 175.537 177.300 -0.645 0.000 1.246 135 P CA -0.128 62.344 63.100 -1.046 0.000 0.795 135 P CB 0.351 31.443 31.700 -1.012 0.000 1.006 136 Y N -0.750 119.213 120.300 -0.562 0.000 2.346 136 Y HA 0.324 4.870 4.550 -0.007 0.000 0.330 136 Y C 0.815 176.068 175.900 -1.079 0.000 1.178 136 Y CA -0.490 57.030 58.100 -0.967 0.000 1.331 136 Y CB 0.369 38.077 38.460 -1.254 0.000 1.253 136 Y HN -0.016 nan 8.280 nan 0.000 0.529 137 V N 2.902 121.935 119.914 -1.469 0.000 2.823 137 V HA 0.212 4.328 4.120 -0.007 0.000 0.312 137 V C 0.438 176.321 176.094 -0.352 0.000 1.072 137 V CA -1.007 60.818 62.300 -0.793 0.000 0.937 137 V CB 1.987 33.322 31.823 -0.814 0.000 1.013 137 V HN 0.706 nan 8.190 nan 0.000 0.430 138 E N 1.353 121.518 120.200 -0.058 0.000 2.267 138 E HA -0.170 4.176 4.350 -0.007 0.000 0.197 138 E C 2.004 178.661 176.600 0.095 0.000 0.998 138 E CA 1.470 57.920 56.400 0.082 0.000 0.830 138 E CB -0.067 29.629 29.700 -0.006 0.000 0.751 138 E HN 0.842 nan 8.360 nan 0.000 0.491 139 S N -0.183 115.559 115.700 0.070 0.000 2.522 139 S HA 0.001 4.467 4.470 -0.007 0.000 0.227 139 S C 0.411 175.176 174.600 0.275 0.000 0.986 139 S CA -0.204 58.075 58.200 0.132 0.000 0.929 139 S CB -0.127 63.134 63.200 0.102 0.000 0.769 139 S HN -0.046 nan 8.310 nan 0.000 0.529 140 F N 3.933 123.937 119.950 0.089 0.000 2.443 140 F HA 0.477 5.001 4.527 -0.005 0.000 0.353 140 F C -2.042 173.823 175.800 0.109 0.000 1.101 140 F CA -3.234 54.820 58.000 0.089 0.000 1.226 140 F CB -0.186 38.870 39.000 0.092 0.000 1.140 140 F HN 0.058 nan 8.300 nan 0.000 0.557 141 P HA 0.128 nan 4.420 nan 0.000 0.272 141 P C -0.158 177.208 177.300 0.110 0.000 1.223 141 P CA -0.301 62.859 63.100 0.101 0.000 0.784 141 P CB 0.320 32.035 31.700 0.026 0.000 0.923 142 T N -0.750 113.816 114.554 0.020 0.000 2.766 142 T HA 0.517 4.863 4.350 -0.007 0.000 0.295 142 T C 0.739 175.419 174.700 -0.033 0.000 1.024 142 T CA -0.249 61.824 62.100 -0.045 0.000 1.018 142 T CB 0.460 69.232 68.868 -0.159 0.000 1.002 142 T HN 0.503 nan 8.240 nan 0.000 0.532 143 G N -0.544 108.224 108.800 -0.053 0.000 3.217 143 G HA2 0.583 4.539 3.960 -0.007 0.000 0.213 143 G HA3 0.583 4.539 3.960 -0.007 0.000 0.213 143 G C -0.953 173.915 174.900 -0.054 0.000 1.294 143 G CA -0.910 44.162 45.100 -0.046 0.000 0.987 143 G HN 0.813 nan 8.290 nan 0.000 0.584 144 T N 2.751 117.280 114.554 -0.041 0.000 2.801 144 T HA 0.505 4.851 4.350 -0.007 0.000 0.306 144 T C -2.440 172.244 174.700 -0.027 0.000 1.020 144 T CA -0.771 61.310 62.100 -0.032 0.000 0.948 144 T CB 1.422 70.278 68.868 -0.020 0.000 0.962 144 T HN 0.182 nan 8.240 nan 0.000 0.465 145 P HA 0.143 nan 4.420 nan 0.000 0.268 145 P C 0.813 178.117 177.300 0.007 0.000 1.208 145 P CA -0.265 62.825 63.100 -0.017 0.000 0.777 145 P CB 0.724 32.407 31.700 -0.029 0.000 0.875 146 Q N -0.181 119.632 119.800 0.022 0.000 2.376 146 Q HA 0.050 4.386 4.340 -0.007 0.000 0.206 146 Q C 0.670 176.688 176.000 0.031 0.000 0.921 146 Q CA 0.783 56.602 55.803 0.027 0.000 0.911 146 Q CB -0.016 28.737 28.738 0.025 0.000 1.032 146 Q HN 0.609 nan 8.270 nan 0.000 0.510 147 S N -0.312 115.411 115.700 0.038 0.000 2.690 147 S HA 0.391 4.857 4.470 -0.007 0.000 0.291 147 S C -2.139 172.466 174.600 0.007 0.000 1.138 147 S CA -1.404 56.807 58.200 0.020 0.000 1.013 147 S CB 1.603 64.820 63.200 0.028 0.000 1.053 147 S HN -0.203 nan 8.310 nan 0.000 0.539 148 P HA -0.090 nan 4.420 nan 0.000 0.218 148 P C 1.112 178.270 177.300 -0.236 0.000 1.148 148 P CA 0.955 63.960 63.100 -0.158 0.000 0.822 148 P CB -0.183 31.348 31.700 -0.281 0.000 0.784 149 Y N 0.756 120.934 120.300 -0.204 0.000 2.097 149 Y HA -0.183 4.363 4.550 -0.006 0.000 0.282 149 Y C 2.477 178.372 175.900 -0.008 0.000 1.152 149 Y CA 2.286 60.351 58.100 -0.058 0.000 1.136 149 Y CB -1.117 37.321 38.460 -0.037 0.000 0.975 149 Y HN -0.103 nan 8.280 nan 0.000 0.498 150 G N 0.245 108.979 108.800 -0.109 0.000 2.418 150 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.217 150 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.217 150 G C 1.638 176.439 174.900 -0.165 0.000 1.158 150 G CA 1.033 46.041 45.100 -0.153 0.000 0.771 150 G HN 0.398 nan 8.290 nan 0.000 0.545 151 K N 0.860 121.220 120.400 -0.067 0.000 2.097 151 K HA -0.079 4.237 4.320 -0.007 0.000 0.205 151 K C 3.021 179.653 176.600 0.053 0.000 1.050 151 K CA 1.440 57.743 56.287 0.026 0.000 0.938 151 K CB -0.194 32.396 32.500 0.151 0.000 0.718 151 K HN 0.468 nan 8.250 nan 0.000 0.442 152 S N 1.288 116.991 115.700 0.004 0.000 2.382 152 S HA -0.111 4.355 4.470 -0.007 0.000 0.228 152 S C 1.833 176.418 174.600 -0.025 0.000 1.027 152 S CA 0.868 59.096 58.200 0.047 0.000 0.991 152 S CB -0.061 63.097 63.200 -0.069 0.000 0.823 152 S HN 0.093 nan 8.310 nan 0.000 0.469 153 K N 1.136 121.434 120.400 -0.169 0.000 2.025 153 K HA 0.119 4.435 4.320 -0.007 0.000 0.207 153 K C 2.141 178.739 176.600 -0.004 0.000 1.049 153 K CA 0.943 57.179 56.287 -0.085 0.000 0.933 153 K CB -1.137 31.200 32.500 -0.271 0.000 0.714 153 K HN 0.428 nan 8.250 nan 0.000 0.438 154 L N 1.209 122.389 121.223 -0.072 0.000 2.046 154 L HA -0.054 4.282 4.340 -0.007 0.000 0.208 154 L C 2.232 179.069 176.870 -0.055 0.000 1.077 154 L CA 1.472 56.269 54.840 -0.073 0.000 0.747 154 L CB -0.408 41.597 42.059 -0.091 0.000 0.896 154 L HN 0.121 nan 8.230 nan 0.000 0.432 155 M N -1.870 117.711 119.600 -0.031 0.000 2.080 155 M HA -0.227 4.249 4.480 -0.007 0.000 0.260 155 M C 2.111 178.363 176.300 -0.081 0.000 1.068 155 M CA 1.794 57.070 55.300 -0.039 0.000 1.109 155 M CB -0.468 32.139 32.600 0.012 0.000 1.342 155 M HN 0.155 nan 8.290 nan 0.000 0.405 156 V N 0.338 120.203 119.914 -0.082 0.000 2.343 156 V HA -0.247 3.869 4.120 -0.007 0.000 0.247 156 V C 2.136 178.070 176.094 -0.266 0.000 1.051 156 V CA 1.806 63.980 62.300 -0.211 0.000 1.036 156 V CB -0.737 30.908 31.823 -0.297 0.000 0.654 156 V HN 0.475 nan 8.190 nan 0.000 0.451 157 E N -0.246 119.879 120.200 -0.124 0.000 2.085 157 E HA -0.287 4.059 4.350 -0.007 0.000 0.194 157 E C 2.339 178.864 176.600 -0.124 0.000 0.994 157 E CA 1.557 57.909 56.400 -0.079 0.000 0.801 157 E CB -0.161 29.530 29.700 -0.016 0.000 0.743 157 E HN 0.694 nan 8.360 nan 0.000 0.453 158 Q N 0.365 120.093 119.800 -0.119 0.000 2.050 158 Q HA -0.167 4.168 4.340 -0.007 0.000 0.202 158 Q C 2.362 178.269 176.000 -0.155 0.000 0.980 158 Q CA 1.214 56.943 55.803 -0.123 0.000 0.840 158 Q CB -0.197 28.480 28.738 -0.103 0.000 0.898 158 Q HN 0.325 nan 8.270 nan 0.000 0.424 159 I N 0.732 121.195 120.570 -0.178 0.000 2.163 159 I HA -0.329 3.837 4.170 -0.007 0.000 0.243 159 I C 2.256 178.209 176.117 -0.274 0.000 1.085 159 I CA 1.224 62.394 61.300 -0.215 0.000 1.347 159 I CB -0.313 37.554 38.000 -0.221 0.000 1.044 159 I HN 0.205 nan 8.210 nan 0.000 0.408 160 L N -0.077 120.964 121.223 -0.302 0.000 2.079 160 L HA -0.239 4.097 4.340 -0.007 0.000 0.210 160 L C 2.618 179.323 176.870 -0.275 0.000 1.081 160 L CA 1.622 56.258 54.840 -0.341 0.000 0.752 160 L CB -0.911 40.978 42.059 -0.284 0.000 0.896 160 L HN 0.295 nan 8.230 nan 0.000 0.433 161 T N -1.132 113.301 114.554 -0.202 0.000 2.708 161 T HA -0.174 4.172 4.350 -0.007 0.000 0.266 161 T C 1.467 176.061 174.700 -0.176 0.000 1.037 161 T CA 1.484 63.486 62.100 -0.163 0.000 1.146 161 T CB -0.207 68.586 68.868 -0.125 0.000 0.865 161 T HN 0.305 nan 8.240 nan 0.000 0.435 162 D N 0.905 121.195 120.400 -0.184 0.000 2.144 162 D HA -0.026 4.610 4.640 -0.007 0.000 0.200 162 D C 2.062 178.223 176.300 -0.232 0.000 0.978 162 D CA 0.484 54.378 54.000 -0.178 0.000 0.833 162 D CB -0.462 40.239 40.800 -0.166 0.000 0.961 162 D HN 0.204 nan 8.370 nan 0.000 0.470 163 L N 0.926 121.962 121.223 -0.313 0.000 2.042 163 L HA -0.165 4.171 4.340 -0.007 0.000 0.210 163 L C 2.056 178.660 176.870 -0.444 0.000 1.076 163 L CA 1.783 56.363 54.840 -0.434 0.000 0.749 163 L CB -0.653 41.025 42.059 -0.635 0.000 0.893 163 L HN -0.080 nan 8.230 nan 0.000 0.432 164 Q N 0.023 119.602 119.800 -0.369 0.000 2.124 164 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 164 Q C 2.269 178.178 176.000 -0.151 0.000 0.977 164 Q CA 1.572 57.225 55.803 -0.248 0.000 0.850 164 Q CB -0.162 28.491 28.738 -0.143 0.000 0.901 164 Q HN 0.583 nan 8.270 nan 0.000 0.429 165 K N -0.386 119.924 120.400 -0.149 0.000 2.097 165 K HA -0.089 4.227 4.320 -0.007 0.000 0.206 165 K C 1.731 178.275 176.600 -0.094 0.000 1.049 165 K CA 1.141 57.367 56.287 -0.103 0.000 0.933 165 K CB 0.030 32.471 32.500 -0.098 0.000 0.717 165 K HN 0.194 nan 8.250 nan 0.000 0.442 166 A N 0.079 122.821 122.820 -0.129 0.000 2.072 166 A HA -0.004 4.312 4.320 -0.007 0.000 0.216 166 A C 0.662 178.196 177.584 -0.084 0.000 1.156 166 A CA 0.667 52.639 52.037 -0.109 0.000 0.701 166 A CB 0.307 19.226 19.000 -0.136 0.000 0.816 166 A HN 0.188 nan 8.150 nan 0.000 0.458 167 Q N -0.755 118.985 119.800 -0.101 0.000 3.230 167 Q HA 0.198 4.534 4.340 -0.007 0.000 0.303 167 Q C -2.397 173.667 176.000 0.107 0.000 0.884 167 Q CA -1.637 54.168 55.803 0.004 0.000 0.859 167 Q CB 1.022 29.716 28.738 -0.073 0.000 1.432 167 Q HN 0.322 nan 8.270 nan 0.000 0.403 168 P HA -0.155 nan 4.420 nan 0.000 0.234 168 P C 0.564 177.937 177.300 0.121 0.000 1.162 168 P CA 1.191 64.335 63.100 0.073 0.000 0.759 168 P CB 0.233 31.953 31.700 0.033 0.000 0.813 169 D N -3.165 117.340 120.400 0.175 0.000 2.350 169 D HA -0.075 4.561 4.640 -0.007 0.000 0.213 169 D C 0.173 176.557 176.300 0.140 0.000 1.031 169 D CA -0.285 53.792 54.000 0.128 0.000 0.861 169 D CB -0.673 40.172 40.800 0.075 0.000 0.926 169 D HN 0.082 nan 8.370 nan 0.000 0.520 170 W N 1.566 122.858 121.300 -0.013 0.000 2.190 170 W HA 0.339 4.996 4.660 -0.006 0.000 0.330 170 W C 0.711 177.238 176.519 0.013 0.000 1.299 170 W CA -0.325 57.015 57.345 -0.008 0.000 1.215 170 W CB 1.078 30.510 29.460 -0.048 0.000 1.147 170 W HN -0.246 nan 8.180 nan 0.000 0.563 171 S N 4.833 120.666 115.700 0.222 0.000 2.438 171 S HA 0.656 5.122 4.470 -0.007 0.000 0.316 171 S C -0.869 173.911 174.600 0.300 0.000 1.084 171 S CA -0.568 57.785 58.200 0.254 0.000 1.107 171 S CB -0.289 63.069 63.200 0.264 0.000 0.981 171 S HN 0.336 nan 8.310 nan 0.000 0.466 172 I N 4.114 124.810 120.570 0.212 0.000 2.447 172 I HA 0.517 4.683 4.170 -0.007 0.000 0.287 172 I C -0.014 176.244 176.117 0.235 0.000 1.023 172 I CA -0.790 60.678 61.300 0.280 0.000 1.083 172 I CB 1.838 39.964 38.000 0.211 0.000 1.245 172 I HN 0.716 nan 8.210 nan 0.000 0.434 173 A N 7.776 130.778 122.820 0.303 0.000 2.292 173 A HA 0.809 5.124 4.320 -0.007 0.000 0.319 173 A C -0.643 177.071 177.584 0.217 0.000 1.206 173 A CA -0.465 51.733 52.037 0.268 0.000 0.835 173 A CB 0.639 19.768 19.000 0.215 0.000 1.164 173 A HN 0.722 nan 8.150 nan 0.000 0.505 174 L N 3.803 125.128 121.223 0.171 0.000 2.301 174 L HA 0.336 4.672 4.340 -0.007 0.000 0.278 174 L C -0.859 176.042 176.870 0.052 0.000 1.022 174 L CA -0.153 54.774 54.840 0.146 0.000 0.854 174 L CB 0.676 42.803 42.059 0.113 0.000 1.226 174 L HN 0.562 nan 8.230 nan 0.000 0.429 175 L N 4.507 125.716 121.223 -0.023 0.000 2.268 175 L HA 0.408 4.744 4.340 -0.007 0.000 0.289 175 L C 0.241 177.069 176.870 -0.069 0.000 1.064 175 L CA -0.281 54.533 54.840 -0.043 0.000 0.824 175 L CB 0.267 42.209 42.059 -0.194 0.000 1.202 175 L HN 0.573 nan 8.230 nan 0.000 0.433 176 R N 4.147 124.615 120.500 -0.054 0.000 2.229 176 R HA 0.533 4.869 4.340 -0.007 0.000 0.328 176 R C -1.022 175.233 176.300 -0.075 0.000 1.009 176 R CA -0.447 55.532 56.100 -0.201 0.000 0.864 176 R CB 1.016 31.201 30.300 -0.192 0.000 1.085 176 R HN 0.479 nan 8.270 nan 0.000 0.453 177 Y N -0.293 119.904 120.300 -0.171 0.000 2.677 177 Y HA 0.538 5.085 4.550 -0.006 0.000 0.334 177 Y C -0.517 175.267 175.900 -0.194 0.000 1.154 177 Y CA -1.266 56.763 58.100 -0.118 0.000 1.070 177 Y CB 0.797 39.272 38.460 0.025 0.000 1.294 177 Y HN 0.238 nan 8.280 nan 0.000 0.475 178 F N 0.186 120.396 119.950 0.433 0.000 2.414 178 F HA 0.342 4.864 4.527 -0.007 0.000 0.215 178 F C -0.027 175.946 175.800 0.288 0.000 1.071 178 F CA -0.640 57.543 58.000 0.306 0.000 1.042 178 F CB 0.020 39.164 39.000 0.240 0.000 1.308 178 F HN 0.419 nan 8.300 nan 0.000 0.639 179 N N 1.941 120.893 118.700 0.419 0.000 2.699 179 N HA 0.248 4.984 4.740 -0.007 0.000 0.232 179 N C -2.817 172.884 175.510 0.318 0.000 1.027 179 N CA -1.534 51.696 53.050 0.300 0.000 0.920 179 N CB 0.690 39.263 38.487 0.144 0.000 1.148 179 N HN -0.096 nan 8.380 nan 0.000 0.509 180 P HA 0.009 nan 4.420 nan 0.000 0.267 180 P C -0.528 176.931 177.300 0.265 0.000 1.209 180 P CA -0.074 63.133 63.100 0.178 0.000 0.763 180 P CB 0.944 32.693 31.700 0.082 0.000 0.816 181 V N -0.441 119.566 119.914 0.155 0.000 3.188 181 V HA 0.956 5.072 4.120 -0.007 0.000 0.305 181 V C -0.091 175.922 176.094 -0.135 0.000 1.232 181 V CA -0.052 62.321 62.300 0.121 0.000 1.043 181 V CB 1.398 33.301 31.823 0.134 0.000 1.068 181 V HN 0.993 nan 8.190 nan 0.000 0.439 182 G N 0.482 109.229 108.800 -0.089 0.000 2.582 182 G HA2 0.559 4.515 3.960 -0.007 0.000 0.222 182 G HA3 0.559 4.515 3.960 -0.007 0.000 0.222 182 G C -0.289 174.517 174.900 -0.156 0.000 1.311 182 G CA -0.070 44.855 45.100 -0.292 0.000 0.915 182 G HN 2.918 nan 8.290 nan 0.000 0.528 183 A N -1.642 121.122 122.820 -0.094 0.000 2.601 183 A HA 0.728 5.044 4.320 -0.007 0.000 0.291 183 A C -0.290 177.477 177.584 0.305 0.000 1.075 183 A CA 0.345 52.433 52.037 0.085 0.000 0.671 183 A CB 0.949 20.022 19.000 0.122 0.000 1.277 183 A HN 1.909 nan 8.150 nan 0.000 0.417 184 H N 1.421 120.721 119.070 0.383 0.000 3.038 184 H HA 0.058 4.609 4.556 -0.007 0.000 0.338 184 H C -1.381 174.108 175.328 0.268 0.000 1.041 184 H CA 0.122 56.357 56.048 0.311 0.000 1.394 184 H CB 1.198 31.060 29.762 0.167 0.000 1.357 184 H HN 0.315 nan 8.280 nan 0.000 0.600 185 P HA -0.183 nan 4.420 nan 0.000 0.219 185 P C 1.499 179.014 177.300 0.359 0.000 1.146 185 P CA 1.763 64.932 63.100 0.115 0.000 0.808 185 P CB 0.003 31.644 31.700 -0.099 0.000 0.779 186 S N -0.928 115.102 115.700 0.550 0.000 2.399 186 S HA -0.000 4.466 4.470 -0.007 0.000 0.231 186 S C 1.912 176.711 174.600 0.332 0.000 1.022 186 S CA 1.356 59.828 58.200 0.455 0.000 0.983 186 S CB -1.702 61.739 63.200 0.402 0.000 0.803 186 S HN 0.342 nan 8.310 nan 0.000 0.480 187 G N 0.876 109.858 108.800 0.305 0.000 2.176 187 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.253 187 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.253 187 G C 0.303 175.383 174.900 0.300 0.000 0.979 187 G CA 0.404 45.503 45.100 -0.001 0.000 0.641 187 G HN 0.559 nan 8.290 nan 0.000 0.530 188 D N 0.035 120.588 120.400 0.256 0.000 2.369 188 D HA 0.289 4.925 4.640 -0.007 0.000 0.211 188 D C 1.263 177.535 176.300 -0.047 0.000 1.077 188 D CA 0.616 54.711 54.000 0.158 0.000 0.842 188 D CB 0.244 41.118 40.800 0.122 0.000 0.947 188 D HN 0.491 nan 8.370 nan 0.000 0.509 189 M N -0.281 119.211 119.600 -0.180 0.000 2.484 189 M HA 0.587 5.063 4.480 -0.007 0.000 0.289 189 M C -0.127 175.634 176.300 -0.899 0.000 1.206 189 M CA -0.674 54.279 55.300 -0.580 0.000 0.892 189 M CB 3.274 35.583 32.600 -0.485 0.000 1.712 189 M HN -0.071 nan 8.290 nan 0.000 0.462 190 G N 0.673 108.612 108.800 -1.436 0.000 2.342 190 G HA2 0.252 4.208 3.960 -0.007 0.000 0.297 190 G HA3 0.252 4.208 3.960 -0.007 0.000 0.297 190 G C -2.139 172.316 174.900 -0.743 0.000 1.313 190 G CA -0.765 43.603 45.100 -1.220 0.000 0.830 190 G HN 0.710 nan 8.290 nan 0.000 0.506 191 E N -0.042 119.840 120.200 -0.530 0.000 2.290 191 E HA 0.330 4.676 4.350 -0.007 0.000 0.277 191 E C -1.076 175.524 176.600 -0.000 0.000 1.035 191 E CA -0.180 55.873 56.400 -0.578 0.000 0.873 191 E CB 0.842 29.889 29.700 -1.089 0.000 1.029 191 E HN 0.268 nan 8.360 nan 0.000 0.419 192 D N 6.358 126.813 120.400 0.093 0.000 2.517 192 D HA 0.260 4.896 4.640 -0.007 0.000 0.301 192 D C -2.385 173.987 176.300 0.119 0.000 1.202 192 D CA -1.947 52.192 54.000 0.232 0.000 0.910 192 D CB 0.675 41.716 40.800 0.403 0.000 1.021 192 D HN 0.259 nan 8.370 nan 0.000 0.499 193 P HA 0.103 nan 4.420 nan 0.000 0.271 193 P C 0.693 178.020 177.300 0.046 0.000 1.216 193 P CA -0.252 62.870 63.100 0.036 0.000 0.771 193 P CB 1.391 33.100 31.700 0.015 0.000 0.864 194 Q N 1.395 121.224 119.800 0.048 0.000 2.062 194 Q HA 0.061 4.397 4.340 -0.007 0.000 0.196 194 Q C 1.371 177.389 176.000 0.030 0.000 0.967 194 Q CA 1.569 57.398 55.803 0.044 0.000 0.832 194 Q CB -0.432 28.336 28.738 0.050 0.000 0.899 194 Q HN 0.701 nan 8.270 nan 0.000 0.442 195 G N -0.262 108.557 108.800 0.032 0.000 3.310 195 G HA2 0.427 4.383 3.960 -0.007 0.000 0.176 195 G HA3 0.427 4.383 3.960 -0.007 0.000 0.176 195 G C -0.334 174.577 174.900 0.019 0.000 1.307 195 G CA -0.717 44.399 45.100 0.027 0.000 0.935 195 G HN 0.132 nan 8.290 nan 0.000 0.628 196 I N 3.091 123.683 120.570 0.037 0.000 2.581 196 I HA 0.150 4.316 4.170 -0.007 0.000 0.285 196 I C -1.879 174.288 176.117 0.083 0.000 1.129 196 I CA -1.154 60.177 61.300 0.052 0.000 1.397 196 I CB 1.036 39.099 38.000 0.105 0.000 1.399 196 I HN 0.112 nan 8.210 nan 0.000 0.537 197 P HA 0.099 nan 4.420 nan 0.000 0.268 197 P C -0.100 177.305 177.300 0.176 0.000 1.204 197 P CA 0.053 63.211 63.100 0.096 0.000 0.768 197 P CB 0.599 32.332 31.700 0.054 0.000 0.842 198 N N 1.291 120.060 118.700 0.117 0.000 2.062 198 N HA -0.097 4.639 4.740 -0.007 0.000 0.191 198 N C 0.197 175.782 175.510 0.126 0.000 1.042 198 N CA 0.800 53.914 53.050 0.107 0.000 0.845 198 N CB -0.184 38.341 38.487 0.063 0.000 1.024 198 N HN 0.465 nan 8.380 nan 0.000 0.424 199 N N 0.999 119.770 118.700 0.119 0.000 2.525 199 N HA 0.039 4.775 4.740 -0.007 0.000 0.271 199 N C 0.706 176.301 175.510 0.140 0.000 1.194 199 N CA -0.307 52.825 53.050 0.138 0.000 0.964 199 N CB 0.849 39.419 38.487 0.138 0.000 1.126 199 N HN 0.053 nan 8.380 nan 0.000 0.452 200 L N 1.686 122.989 121.223 0.133 0.000 1.971 200 L HA -0.175 4.161 4.340 -0.007 0.000 0.215 200 L C 1.960 178.837 176.870 0.012 0.000 1.072 200 L CA 1.809 56.685 54.840 0.060 0.000 0.758 200 L CB -0.646 41.445 42.059 0.053 0.000 0.889 200 L HN 0.691 nan 8.230 nan 0.000 0.433 201 M N -0.065 119.536 119.600 0.002 0.000 2.163 201 M HA -0.159 4.317 4.480 -0.007 0.000 0.258 201 M C -0.756 175.498 176.300 -0.076 0.000 1.071 201 M CA 2.650 57.923 55.300 -0.045 0.000 1.093 201 M CB -1.515 31.102 32.600 0.028 0.000 1.285 201 M HN 0.164 nan 8.290 nan 0.000 0.420 202 P HA -0.189 nan 4.420 nan 0.000 0.217 202 P C 1.449 178.728 177.300 -0.035 0.000 1.150 202 P CA 1.507 64.603 63.100 -0.007 0.000 0.832 202 P CB -0.554 31.149 31.700 0.004 0.000 0.787 203 Y N 0.936 121.186 120.300 -0.084 0.000 2.128 203 Y HA -0.189 4.357 4.550 -0.007 0.000 0.284 203 Y C 2.408 178.219 175.900 -0.148 0.000 1.154 203 Y CA 1.454 59.507 58.100 -0.078 0.000 1.149 203 Y CB -1.032 37.399 38.460 -0.050 0.000 0.976 203 Y HN -0.223 nan 8.280 nan 0.000 0.505 204 I N -0.366 120.201 120.570 -0.005 0.000 2.226 204 I HA -0.348 3.818 4.170 -0.007 0.000 0.245 204 I C 2.627 178.448 176.117 -0.493 0.000 1.100 204 I CA 1.206 62.355 61.300 -0.251 0.000 1.374 204 I CB -0.784 36.947 38.000 -0.449 0.000 1.057 204 I HN 0.322 nan 8.210 nan 0.000 0.413 205 A N 0.218 122.696 122.820 -0.569 0.000 1.902 205 A HA -0.255 4.060 4.320 -0.007 0.000 0.217 205 A C 2.246 179.803 177.584 -0.046 0.000 1.181 205 A CA 1.556 53.391 52.037 -0.336 0.000 0.623 205 A CB -0.586 18.418 19.000 0.006 0.000 0.818 205 A HN 0.481 nan 8.150 nan 0.000 0.443 206 Q N -0.560 119.165 119.800 -0.124 0.000 2.119 206 Q HA -0.089 4.247 4.340 -0.007 0.000 0.201 206 Q C 2.149 178.080 176.000 -0.115 0.000 0.972 206 Q CA 1.452 57.179 55.803 -0.127 0.000 0.847 206 Q CB -0.307 28.294 28.738 -0.228 0.000 0.903 206 Q HN 0.518 nan 8.270 nan 0.000 0.433 207 V N 1.066 120.893 119.914 -0.145 0.000 2.295 207 V HA -0.287 3.829 4.120 -0.007 0.000 0.246 207 V C 2.327 178.419 176.094 -0.004 0.000 1.049 207 V CA 1.877 64.139 62.300 -0.063 0.000 1.024 207 V CB -1.022 30.799 31.823 -0.004 0.000 0.648 207 V HN 0.388 nan 8.190 nan 0.000 0.447 208 A N 0.652 123.478 122.820 0.009 0.000 1.908 208 A HA -0.179 4.137 4.320 -0.007 0.000 0.218 208 A C 2.302 180.006 177.584 0.199 0.000 1.181 208 A CA 2.281 54.379 52.037 0.100 0.000 0.627 208 A CB -0.836 18.273 19.000 0.182 0.000 0.818 208 A HN 0.779 nan 8.150 nan 0.000 0.445 209 V N -3.385 116.674 119.914 0.242 0.000 3.305 209 V HA 0.408 4.524 4.120 -0.007 0.000 0.269 209 V C 1.509 177.661 176.094 0.098 0.000 1.157 209 V CA 1.311 63.744 62.300 0.222 0.000 1.157 209 V CB -0.832 31.072 31.823 0.135 0.000 0.772 209 V HN 1.629 nan 8.190 nan 0.000 0.498 210 G N 1.158 109.992 108.800 0.056 0.000 2.194 210 G HA2 -0.355 3.600 3.960 -0.007 0.000 0.236 210 G HA3 -0.355 3.600 3.960 -0.007 0.000 0.236 210 G C 0.929 175.824 174.900 -0.009 0.000 0.987 210 G CA 0.610 45.723 45.100 0.021 0.000 0.635 210 G HN 0.721 nan 8.290 nan 0.000 0.520 211 R N 0.715 121.198 120.500 -0.028 0.000 2.189 211 R HA 0.214 4.550 4.340 -0.007 0.000 0.223 211 R C 1.161 177.413 176.300 -0.079 0.000 1.092 211 R CA 1.305 57.370 56.100 -0.058 0.000 0.989 211 R CB -0.119 30.136 30.300 -0.076 0.000 0.876 211 R HN 0.519 nan 8.270 nan 0.000 0.457 212 R N -1.043 119.404 120.500 -0.089 0.000 2.807 212 R HA 0.182 4.518 4.340 -0.007 0.000 0.276 212 R C -0.327 175.962 176.300 -0.018 0.000 0.979 212 R CA -0.329 55.715 56.100 -0.092 0.000 0.928 212 R CB 1.538 31.688 30.300 -0.250 0.000 1.191 212 R HN 0.031 nan 8.270 nan 0.000 0.471 213 D N -0.196 120.218 120.400 0.024 0.000 2.146 213 D HA -0.007 4.629 4.640 -0.007 0.000 0.209 213 D C -0.192 176.149 176.300 0.069 0.000 0.973 213 D CA 0.989 55.011 54.000 0.036 0.000 0.860 213 D CB 0.436 41.253 40.800 0.028 0.000 1.015 213 D HN 0.221 nan 8.370 nan 0.000 0.465 214 S N -0.859 114.927 115.700 0.143 0.000 2.540 214 S HA 0.463 4.928 4.470 -0.007 0.000 0.275 214 S C -1.575 173.176 174.600 0.253 0.000 1.123 214 S CA -0.975 57.342 58.200 0.195 0.000 0.907 214 S CB 0.933 64.280 63.200 0.246 0.000 1.081 214 S HN 0.229 nan 8.310 nan 0.000 0.476 215 L N 4.776 126.076 121.223 0.128 0.000 2.319 215 L HA 0.784 5.120 4.340 -0.007 0.000 0.280 215 L C 0.209 176.783 176.870 -0.494 0.000 1.099 215 L CA 0.111 54.903 54.840 -0.080 0.000 0.828 215 L CB 0.611 42.602 42.059 -0.114 0.000 1.150 215 L HN 0.782 nan 8.230 nan 0.000 0.442 216 A N 6.754 129.157 122.820 -0.695 0.000 2.362 216 A HA 0.515 4.831 4.320 -0.007 0.000 0.276 216 A C -0.177 176.696 177.584 -1.185 0.000 1.153 216 A CA -0.317 51.076 52.037 -1.072 0.000 0.813 216 A CB -0.266 18.356 19.000 -0.629 0.000 1.081 216 A HN 0.758 nan 8.150 nan 0.000 0.507 217 I N 3.274 123.281 120.570 -0.939 0.000 2.328 217 I HA 0.203 4.369 4.170 -0.007 0.000 0.287 217 I C -0.943 174.948 176.117 -0.377 0.000 1.012 217 I CA -0.223 60.678 61.300 -0.664 0.000 1.195 217 I CB 0.755 38.476 38.000 -0.465 0.000 1.350 217 I HN 0.589 nan 8.210 nan 0.000 0.464 218 F N 5.266 125.235 119.950 0.031 0.000 2.464 218 F HA 0.484 5.007 4.527 -0.006 0.000 0.353 218 F C 1.185 177.095 175.800 0.183 0.000 1.191 218 F CA -0.532 57.526 58.000 0.098 0.000 1.147 218 F CB 0.065 39.110 39.000 0.075 0.000 1.294 218 F HN 0.643 nan 8.300 nan 0.000 0.583 219 G N 3.217 112.162 108.800 0.243 0.000 3.436 219 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.685 219 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.685 219 G C -0.326 174.603 174.900 0.050 0.000 1.039 219 G CA -0.623 44.485 45.100 0.014 0.000 0.879 219 G HN 0.866 nan 8.290 nan 0.000 0.478 220 N N 0.876 119.511 118.700 -0.109 0.000 2.282 220 N HA 0.187 4.923 4.740 -0.007 0.000 0.240 220 N C 0.587 175.973 175.510 -0.207 0.000 1.182 220 N CA 0.406 53.328 53.050 -0.214 0.000 0.874 220 N CB 0.774 38.780 38.487 -0.801 0.000 1.126 220 N HN 0.621 nan 8.380 nan 0.000 0.516 221 D N -1.254 119.011 120.400 -0.225 0.000 2.563 221 D HA 0.041 4.677 4.640 -0.007 0.000 0.237 221 D C -0.472 175.737 176.300 -0.151 0.000 1.282 221 D CA -0.540 53.346 54.000 -0.190 0.000 0.816 221 D CB -0.675 40.010 40.800 -0.192 0.000 1.066 221 D HN 0.017 nan 8.370 nan 0.000 0.501 222 Y N 1.254 121.553 120.300 -0.003 0.000 2.385 222 Y HA 0.274 4.820 4.550 -0.007 0.000 0.346 222 Y C -1.382 174.523 175.900 0.009 0.000 1.270 222 Y CA -1.632 56.477 58.100 0.015 0.000 1.472 222 Y CB 0.165 38.642 38.460 0.028 0.000 1.354 222 Y HN -0.119 nan 8.280 nan 0.000 0.611 223 P HA 0.072 nan 4.420 nan 0.000 0.220 223 P C -0.646 176.715 177.300 0.102 0.000 1.778 223 P CA -0.016 63.157 63.100 0.122 0.000 0.912 223 P CB -0.614 31.152 31.700 0.109 0.000 1.861 224 T N -4.253 110.361 114.554 0.100 0.000 2.940 224 T HA 0.263 4.609 4.350 -0.007 0.000 0.288 224 T C 1.230 175.953 174.700 0.039 0.000 1.045 224 T CA -0.799 61.340 62.100 0.064 0.000 1.018 224 T CB 2.045 70.948 68.868 0.058 0.000 1.151 224 T HN 0.075 nan 8.240 nan 0.000 0.529 225 E N 0.427 120.637 120.200 0.017 0.000 2.118 225 E HA -0.244 4.102 4.350 -0.007 0.000 0.195 225 E C 0.970 177.573 176.600 0.005 0.000 0.992 225 E CA 2.060 58.463 56.400 0.006 0.000 0.804 225 E CB -0.136 29.558 29.700 -0.009 0.000 0.741 225 E HN 0.794 nan 8.360 nan 0.000 0.458 226 D N -2.032 118.373 120.400 0.009 0.000 2.433 226 D HA 0.139 4.775 4.640 -0.007 0.000 0.211 226 D C 1.229 177.537 176.300 0.013 0.000 1.114 226 D CA 0.585 54.590 54.000 0.009 0.000 0.837 226 D CB 0.588 41.392 40.800 0.008 0.000 0.984 226 D HN 0.319 nan 8.370 nan 0.000 0.505 227 G N 0.164 108.986 108.800 0.036 0.000 2.199 227 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.254 227 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.254 227 G C 0.544 175.529 174.900 0.141 0.000 0.982 227 G CA 0.686 45.818 45.100 0.053 0.000 0.632 227 G HN 0.862 nan 8.290 nan 0.000 0.529 228 T N -1.054 113.581 114.554 0.135 0.000 2.936 228 T HA 0.680 5.026 4.350 -0.007 0.000 0.282 228 T C 0.940 175.714 174.700 0.123 0.000 1.003 228 T CA 0.309 62.526 62.100 0.194 0.000 1.005 228 T CB 1.852 70.794 68.868 0.123 0.000 1.097 228 T HN 1.521 nan 8.240 nan 0.000 0.532 229 G N 0.152 108.986 108.800 0.057 0.000 2.380 229 G HA2 0.459 4.414 3.960 -0.007 0.000 0.242 229 G HA3 0.459 4.414 3.960 -0.007 0.000 0.242 229 G C -0.548 174.278 174.900 -0.124 0.000 1.298 229 G CA -0.529 44.463 45.100 -0.180 0.000 0.878 229 G HN 0.767 nan 8.290 nan 0.000 0.542 230 V N 4.815 124.621 119.914 -0.181 0.000 2.370 230 V HA 0.533 4.649 4.120 -0.007 0.000 0.279 230 V C 0.114 176.028 176.094 -0.300 0.000 1.029 230 V CA -0.620 61.586 62.300 -0.157 0.000 0.870 230 V CB 1.010 32.770 31.823 -0.106 0.000 0.984 230 V HN 0.766 nan 8.190 nan 0.000 0.451 231 R N 2.347 122.683 120.500 -0.274 0.000 2.922 231 R HA 0.508 4.844 4.340 -0.007 0.000 0.256 231 R C -1.176 174.837 176.300 -0.479 0.000 1.138 231 R CA -0.900 54.861 56.100 -0.564 0.000 0.995 231 R CB 1.591 31.479 30.300 -0.686 0.000 1.226 231 R HN 0.646 nan 8.270 nan 0.000 0.481 232 D N 1.093 121.128 120.400 -0.609 0.000 2.414 232 D HA 0.279 4.915 4.640 -0.007 0.000 0.232 232 D C -1.102 174.984 176.300 -0.356 0.000 1.070 232 D CA -0.239 53.604 54.000 -0.262 0.000 0.839 232 D CB 0.432 41.244 40.800 0.020 0.000 1.079 232 D HN 0.249 nan 8.370 nan 0.000 0.521 233 Y N 2.668 123.045 120.300 0.128 0.000 2.393 233 Y HA 0.490 5.036 4.550 -0.006 0.000 0.341 233 Y C 0.237 176.238 175.900 0.168 0.000 0.988 233 Y CA -1.066 57.123 58.100 0.147 0.000 1.078 233 Y CB 2.112 40.627 38.460 0.092 0.000 1.203 233 Y HN 0.260 nan 8.280 nan 0.000 0.453 234 I N 3.238 123.997 120.570 0.316 0.000 2.447 234 I HA 0.258 4.424 4.170 -0.007 0.000 0.287 234 I C -0.536 175.708 176.117 0.211 0.000 1.023 234 I CA -0.747 60.712 61.300 0.265 0.000 1.083 234 I CB 0.705 38.865 38.000 0.267 0.000 1.245 234 I HN 0.715 nan 8.210 nan 0.000 0.434 235 H N 6.554 125.700 119.070 0.126 0.000 3.125 235 H HA -0.043 4.509 4.556 -0.007 0.000 0.310 235 H C 1.003 176.324 175.328 -0.011 0.000 0.980 235 H CA 1.045 57.133 56.048 0.067 0.000 1.422 235 H CB 1.582 31.373 29.762 0.048 0.000 1.432 235 H HN 0.669 nan 8.280 nan 0.000 0.577 236 V N 6.538 126.318 119.914 -0.224 0.000 2.546 236 V HA -0.298 3.818 4.120 -0.007 0.000 0.254 236 V C 2.180 178.214 176.094 -0.100 0.000 1.076 236 V CA 1.770 63.875 62.300 -0.324 0.000 1.087 236 V CB -0.353 30.995 31.823 -0.791 0.000 0.674 236 V HN 0.698 nan 8.190 nan 0.000 0.470 237 M N -1.123 118.659 119.600 0.302 0.000 2.254 237 M HA -0.070 4.406 4.480 -0.007 0.000 0.265 237 M C 1.881 178.271 176.300 0.149 0.000 1.066 237 M CA 1.481 56.890 55.300 0.181 0.000 1.123 237 M CB -1.217 31.442 32.600 0.100 0.000 1.388 237 M HN 0.371 nan 8.290 nan 0.000 0.425 238 D N 0.228 120.752 120.400 0.207 0.000 2.149 238 D HA -0.089 4.547 4.640 -0.007 0.000 0.201 238 D C 2.021 178.555 176.300 0.391 0.000 0.972 238 D CA 0.752 54.931 54.000 0.298 0.000 0.835 238 D CB -0.044 40.925 40.800 0.281 0.000 0.966 238 D HN 0.173 nan 8.370 nan 0.000 0.476 239 L N 1.125 122.464 121.223 0.192 0.000 2.027 239 L HA -0.061 4.275 4.340 -0.007 0.000 0.206 239 L C 2.213 179.125 176.870 0.071 0.000 1.074 239 L CA 1.671 56.537 54.840 0.042 0.000 0.745 239 L CB -0.902 41.047 42.059 -0.183 0.000 0.898 239 L HN -0.054 nan 8.230 nan 0.000 0.433 240 A N -0.696 122.125 122.820 0.000 0.000 1.873 240 A HA -0.278 4.038 4.320 -0.007 0.000 0.218 240 A C 2.042 179.697 177.584 0.118 0.000 1.193 240 A CA 2.115 54.163 52.037 0.018 0.000 0.629 240 A CB -1.007 18.009 19.000 0.028 0.000 0.826 240 A HN 0.536 nan 8.150 nan 0.000 0.447 241 D N -0.482 120.016 120.400 0.164 0.000 2.133 241 D HA -0.119 4.517 4.640 -0.007 0.000 0.195 241 D C 2.066 178.444 176.300 0.131 0.000 0.997 241 D CA 1.516 55.638 54.000 0.205 0.000 0.840 241 D CB -0.770 40.199 40.800 0.281 0.000 0.947 241 D HN 0.468 nan 8.370 nan 0.000 0.452 242 G N -0.202 108.575 108.800 -0.039 0.000 2.440 242 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.218 242 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.218 242 G C 1.378 176.032 174.900 -0.409 0.000 1.154 242 G CA 0.998 45.674 45.100 -0.706 0.000 0.767 242 G HN 0.347 nan 8.290 nan 0.000 0.552 243 H N -0.289 118.642 119.070 -0.232 0.000 2.353 243 H HA 0.003 4.555 4.556 -0.007 0.000 0.300 243 H C 2.786 178.045 175.328 -0.115 0.000 1.090 243 H CA 1.282 57.244 56.048 -0.144 0.000 1.327 243 H CB -0.253 29.500 29.762 -0.015 0.000 1.383 243 H HN 0.206 nan 8.280 nan 0.000 0.508 244 V N -0.216 119.729 119.914 0.052 0.000 2.261 244 V HA -0.234 3.881 4.120 -0.007 0.000 0.246 244 V C 2.428 178.511 176.094 -0.018 0.000 1.047 244 V CA 1.607 63.919 62.300 0.019 0.000 1.015 244 V CB -0.701 31.168 31.823 0.077 0.000 0.642 244 V HN 0.250 nan 8.190 nan 0.000 0.446 245 V N 0.466 120.367 119.914 -0.022 0.000 2.287 245 V HA -0.291 3.825 4.120 -0.007 0.000 0.248 245 V C 2.766 178.793 176.094 -0.111 0.000 1.053 245 V CA 2.156 64.436 62.300 -0.035 0.000 1.027 245 V CB -1.286 30.541 31.823 0.007 0.000 0.646 245 V HN 0.561 nan 8.190 nan 0.000 0.447 246 A N -0.515 122.185 122.820 -0.199 0.000 1.883 246 A HA -0.297 4.019 4.320 -0.007 0.000 0.217 246 A C 2.312 179.810 177.584 -0.143 0.000 1.186 246 A CA 2.524 54.420 52.037 -0.234 0.000 0.624 246 A CB -0.550 18.259 19.000 -0.319 0.000 0.822 246 A HN 0.515 nan 8.150 nan 0.000 0.444 247 M N -0.491 119.035 119.600 -0.125 0.000 2.086 247 M HA -0.187 4.289 4.480 -0.007 0.000 0.261 247 M C 1.962 178.210 176.300 -0.086 0.000 1.067 247 M CA 2.274 57.510 55.300 -0.108 0.000 1.116 247 M CB -0.379 32.141 32.600 -0.134 0.000 1.348 247 M HN 0.569 nan 8.290 nan 0.000 0.407 248 E N 0.196 120.358 120.200 -0.062 0.000 2.051 248 E HA -0.195 4.150 4.350 -0.007 0.000 0.192 248 E C 1.954 178.543 176.600 -0.017 0.000 0.991 248 E CA 1.328 57.723 56.400 -0.009 0.000 0.799 248 E CB -0.094 29.639 29.700 0.055 0.000 0.748 248 E HN 0.552 nan 8.360 nan 0.000 0.449 249 K N 0.291 120.665 120.400 -0.044 0.000 2.288 249 K HA -0.010 4.306 4.320 -0.007 0.000 0.201 249 K C 1.842 178.393 176.600 -0.082 0.000 1.048 249 K CA 0.672 56.926 56.287 -0.056 0.000 0.956 249 K CB 0.183 32.639 32.500 -0.074 0.000 0.746 249 K HN 0.146 nan 8.250 nan 0.000 0.461 250 L N 0.381 121.544 121.223 -0.100 0.000 2.616 250 L HA 0.213 4.549 4.340 -0.007 0.000 0.229 250 L C 0.690 177.543 176.870 -0.029 0.000 1.110 250 L CA -0.500 54.259 54.840 -0.135 0.000 0.884 250 L CB 0.145 42.090 42.059 -0.190 0.000 1.115 250 L HN -0.072 nan 8.230 nan 0.000 0.481 251 A N 1.211 124.021 122.820 -0.016 0.000 2.566 251 A HA 0.040 4.356 4.320 -0.007 0.000 0.245 251 A C 0.780 178.371 177.584 0.011 0.000 1.056 251 A CA 0.286 52.324 52.037 0.001 0.000 0.757 251 A CB -0.221 18.771 19.000 -0.012 0.000 0.979 251 A HN 0.625 nan 8.150 nan 0.000 0.508 252 N N -0.044 118.669 118.700 0.021 0.000 2.878 252 N HA -0.136 4.600 4.740 -0.007 0.000 0.247 252 N C -0.534 175.006 175.510 0.050 0.000 1.021 252 N CA 1.700 54.763 53.050 0.021 0.000 0.873 252 N CB -1.096 37.394 38.487 0.005 0.000 1.128 252 N HN 0.822 nan 8.380 nan 0.000 0.571 253 K N 1.078 121.530 120.400 0.087 0.000 2.347 253 K HA 0.317 4.633 4.320 -0.007 0.000 0.262 253 K C -2.504 174.253 176.600 0.263 0.000 1.052 253 K CA -1.498 54.862 56.287 0.120 0.000 0.946 253 K CB 1.571 34.090 32.500 0.031 0.000 1.220 253 K HN -0.077 nan 8.250 nan 0.000 0.450 254 P HA 0.126 nan 4.420 nan 0.000 0.268 254 P C 0.069 177.455 177.300 0.144 0.000 1.205 254 P CA 0.191 63.390 63.100 0.166 0.000 0.771 254 P CB 1.035 32.798 31.700 0.105 0.000 0.858 255 G N 0.359 109.150 108.800 -0.015 0.000 2.354 255 G HA2 0.079 4.035 3.960 -0.007 0.000 0.582 255 G HA3 0.079 4.035 3.960 -0.007 0.000 0.582 255 G C -1.714 172.867 174.900 -0.532 0.000 1.316 255 G CA -0.822 44.149 45.100 -0.215 0.000 0.995 255 G HN 0.383 nan 8.290 nan 0.000 0.573 256 V N 2.538 122.198 119.914 -0.423 0.000 2.333 256 V HA 0.450 4.566 4.120 -0.007 0.000 0.274 256 V C -0.408 175.471 176.094 -0.358 0.000 1.028 256 V CA -0.745 61.350 62.300 -0.341 0.000 0.851 256 V CB 0.928 32.652 31.823 -0.164 0.000 1.000 256 V HN 0.661 nan 8.190 nan 0.000 0.456 257 H N 5.868 124.958 119.070 0.033 0.000 2.597 257 H HA 0.500 5.052 4.556 -0.006 0.000 0.303 257 H C -0.361 174.898 175.328 -0.116 0.000 1.057 257 H CA -0.435 55.598 56.048 -0.024 0.000 1.261 257 H CB 1.332 31.205 29.762 0.185 0.000 1.397 257 H HN 0.466 nan 8.280 nan 0.000 0.461 258 I N 4.159 124.572 120.570 -0.261 0.000 2.354 258 I HA 0.257 4.423 4.170 -0.007 0.000 0.292 258 I C -0.778 175.032 176.117 -0.511 0.000 0.989 258 I CA -0.563 60.595 61.300 -0.236 0.000 1.188 258 I CB 0.781 38.687 38.000 -0.156 0.000 1.342 258 I HN 0.404 nan 8.210 nan 0.000 0.457 259 Y N 3.972 124.283 120.300 0.019 0.000 2.396 259 Y HA 0.311 4.858 4.550 -0.006 0.000 0.332 259 Y C -0.162 175.742 175.900 0.006 0.000 1.034 259 Y CA -1.111 56.996 58.100 0.013 0.000 1.057 259 Y CB 1.568 40.004 38.460 -0.041 0.000 1.220 259 Y HN 0.468 nan 8.280 nan 0.000 0.440 260 N N 3.753 122.584 118.700 0.218 0.000 2.497 260 N HA 0.326 5.062 4.740 -0.007 0.000 0.271 260 N C -1.060 174.568 175.510 0.196 0.000 1.142 260 N CA -0.061 53.109 53.050 0.200 0.000 0.965 260 N CB 1.062 39.684 38.487 0.226 0.000 1.077 260 N HN 0.576 nan 8.380 nan 0.000 0.462 261 L N 1.904 123.220 121.223 0.154 0.000 2.295 261 L HA 0.646 4.982 4.340 -0.007 0.000 0.281 261 L C 0.773 177.841 176.870 0.330 0.000 1.018 261 L CA -0.521 54.362 54.840 0.070 0.000 0.841 261 L CB 1.160 43.115 42.059 -0.173 0.000 1.218 261 L HN 0.563 nan 8.230 nan 0.000 0.424 262 G N 1.042 110.144 108.800 0.503 0.000 2.550 262 G HA2 0.472 4.428 3.960 -0.007 0.000 0.293 262 G HA3 0.472 4.428 3.960 -0.007 0.000 0.293 262 G C -0.065 175.073 174.900 0.396 0.000 1.402 262 G CA 0.138 45.508 45.100 0.450 0.000 0.784 262 G HN 0.444 nan 8.290 nan 0.000 0.482 263 A N -1.313 121.676 122.820 0.280 0.000 2.123 263 A HA 0.482 4.798 4.320 -0.007 0.000 0.214 263 A C 2.016 179.683 177.584 0.138 0.000 1.152 263 A CA 1.585 53.717 52.037 0.158 0.000 0.728 263 A CB -0.586 18.484 19.000 0.116 0.000 0.814 263 A HN 2.745 nan 8.150 nan 0.000 0.464 264 G N -1.568 107.370 108.800 0.229 0.000 2.141 264 G HA2 -0.071 3.885 3.960 -0.007 0.000 0.242 264 G HA3 -0.071 3.885 3.960 -0.007 0.000 0.242 264 G C 0.324 175.328 174.900 0.173 0.000 0.982 264 G CA 0.764 46.029 45.100 0.276 0.000 0.662 264 G HN 1.931 nan 8.290 nan 0.000 0.527 265 V N -2.922 116.945 119.914 -0.079 0.000 3.159 265 V HA 1.034 5.150 4.120 -0.007 0.000 0.308 265 V C 0.355 176.066 176.094 -0.638 0.000 1.190 265 V CA -0.091 61.871 62.300 -0.563 0.000 1.037 265 V CB 1.816 33.449 31.823 -0.318 0.000 1.060 265 V HN 1.460 nan 8.190 nan 0.000 0.437 266 G N 0.713 108.924 108.800 -0.981 0.000 2.489 266 G HA2 0.744 4.700 3.960 -0.007 0.000 0.327 266 G HA3 0.744 4.700 3.960 -0.007 0.000 0.327 266 G C -1.302 173.419 174.900 -0.299 0.000 1.189 266 G CA -0.879 43.895 45.100 -0.544 0.000 0.962 266 G HN 0.944 nan 8.290 nan 0.000 0.486 267 N N -0.729 117.922 118.700 -0.082 0.000 2.260 267 N HA 0.490 5.226 4.740 -0.007 0.000 0.293 267 N C 0.001 175.534 175.510 0.039 0.000 1.058 267 N CA -0.675 52.368 53.050 -0.012 0.000 0.824 267 N CB 2.296 40.821 38.487 0.062 0.000 1.551 267 N HN 0.665 nan 8.380 nan 0.000 0.475 268 S N -0.076 115.610 115.700 -0.022 0.000 2.634 268 S HA 0.230 4.696 4.470 -0.007 0.000 0.261 268 S C 1.211 175.796 174.600 -0.024 0.000 1.271 268 S CA -0.726 57.463 58.200 -0.018 0.000 0.985 268 S CB 0.700 63.884 63.200 -0.027 0.000 0.968 268 S HN 0.236 nan 8.310 nan 0.000 0.568 269 V N 1.058 120.953 119.914 -0.033 0.000 2.343 269 V HA -0.143 3.973 4.120 -0.007 0.000 0.247 269 V C 2.417 178.415 176.094 -0.160 0.000 1.051 269 V CA 1.810 64.057 62.300 -0.088 0.000 1.036 269 V CB -1.198 30.572 31.823 -0.088 0.000 0.654 269 V HN 0.769 nan 8.190 nan 0.000 0.451 270 L N -0.225 120.913 121.223 -0.142 0.000 2.083 270 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 270 L C 2.386 179.182 176.870 -0.123 0.000 1.083 270 L CA 1.482 56.216 54.840 -0.176 0.000 0.752 270 L CB -0.836 41.162 42.059 -0.100 0.000 0.899 270 L HN 0.358 nan 8.230 nan 0.000 0.433 271 D N -0.079 120.267 120.400 -0.090 0.000 2.117 271 D HA -0.145 4.491 4.640 -0.007 0.000 0.197 271 D C 2.331 178.572 176.300 -0.098 0.000 0.987 271 D CA 1.195 55.149 54.000 -0.078 0.000 0.829 271 D CB -0.141 40.619 40.800 -0.067 0.000 0.961 271 D HN 0.144 nan 8.370 nan 0.000 0.460 272 V N 0.762 120.587 119.914 -0.148 0.000 2.358 272 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 272 V C 2.698 178.735 176.094 -0.095 0.000 1.047 272 V CA 0.894 63.083 62.300 -0.186 0.000 1.035 272 V CB -0.455 31.155 31.823 -0.354 0.000 0.658 272 V HN 0.039 nan 8.190 nan 0.000 0.452 273 V N 0.815 120.653 119.914 -0.128 0.000 2.295 273 V HA -0.310 3.806 4.120 -0.007 0.000 0.246 273 V C 2.122 178.213 176.094 -0.005 0.000 1.049 273 V CA 2.612 64.858 62.300 -0.089 0.000 1.024 273 V CB -0.990 30.702 31.823 -0.218 0.000 0.648 273 V HN 0.640 nan 8.190 nan 0.000 0.447 274 N N 0.084 118.763 118.700 -0.035 0.000 2.223 274 N HA -0.132 4.604 4.740 -0.007 0.000 0.185 274 N C 1.902 177.407 175.510 -0.008 0.000 1.016 274 N CA 1.073 54.118 53.050 -0.007 0.000 0.863 274 N CB -0.266 38.211 38.487 -0.017 0.000 0.983 274 N HN 0.498 nan 8.380 nan 0.000 0.429 275 A N 0.691 123.504 122.820 -0.013 0.000 1.933 275 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 275 A C 1.900 179.472 177.584 -0.020 0.000 1.175 275 A CA 1.041 53.066 52.037 -0.021 0.000 0.628 275 A CB -0.718 18.269 19.000 -0.022 0.000 0.814 275 A HN 0.325 nan 8.150 nan 0.000 0.444 276 F N 0.921 120.812 119.950 -0.098 0.000 2.163 276 F HA -0.084 4.439 4.527 -0.007 0.000 0.297 276 F C 2.668 178.366 175.800 -0.170 0.000 1.094 276 F CA 1.587 59.521 58.000 -0.111 0.000 1.290 276 F CB -0.203 38.745 39.000 -0.086 0.000 1.017 276 F HN 0.196 nan 8.300 nan 0.000 0.483 277 S N 0.153 115.898 115.700 0.075 0.000 2.365 277 S HA -0.300 4.166 4.470 -0.007 0.000 0.225 277 S C 2.015 176.521 174.600 -0.155 0.000 1.039 277 S CA 1.763 59.946 58.200 -0.028 0.000 1.033 277 S CB -0.453 62.751 63.200 0.006 0.000 0.887 277 S HN 0.329 nan 8.310 nan 0.000 0.447 278 K N 1.254 121.575 120.400 -0.132 0.000 2.063 278 K HA -0.105 4.211 4.320 -0.007 0.000 0.208 278 K C 2.203 178.658 176.600 -0.242 0.000 1.048 278 K CA 1.245 57.443 56.287 -0.150 0.000 0.928 278 K CB -0.371 32.069 32.500 -0.101 0.000 0.713 278 K HN 0.310 nan 8.250 nan 0.000 0.442 279 A N 0.631 123.234 122.820 -0.361 0.000 1.877 279 A HA -0.191 4.124 4.320 -0.007 0.000 0.216 279 A C 2.392 179.538 177.584 -0.730 0.000 1.186 279 A CA 1.693 53.439 52.037 -0.484 0.000 0.620 279 A CB -1.004 17.619 19.000 -0.628 0.000 0.822 279 A HN 0.728 nan 8.150 nan 0.000 0.443 280 C N -1.857 116.787 119.300 -1.093 0.000 2.613 280 C HA 0.532 4.988 4.460 -0.007 0.000 0.273 280 C C 1.752 176.296 174.990 -0.743 0.000 1.304 280 C CA -0.047 57.975 59.018 -1.660 0.000 1.702 280 C CB -1.124 25.321 27.740 -2.158 0.000 1.792 280 C HN 1.733 nan 8.230 nan 0.000 0.588 281 G N 1.316 109.864 108.800 -0.420 0.000 2.179 281 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.257 281 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.257 281 G C -0.112 174.691 174.900 -0.162 0.000 1.010 281 G CA 0.870 45.842 45.100 -0.213 0.000 0.736 281 G HN 1.182 nan 8.290 nan 0.000 0.513 282 K N -1.315 118.975 120.400 -0.183 0.000 2.598 282 K HA 0.512 4.828 4.320 -0.007 0.000 0.271 282 K C -3.417 173.137 176.600 -0.076 0.000 0.947 282 K CA -1.822 54.403 56.287 -0.105 0.000 0.854 282 K CB 1.932 34.383 32.500 -0.081 0.000 1.401 282 K HN -0.070 nan 8.250 nan 0.000 0.415 283 P HA 0.016 nan 4.420 nan 0.000 0.261 283 P C -0.029 177.272 177.300 0.002 0.000 1.203 283 P CA -0.285 62.807 63.100 -0.013 0.000 0.767 283 P CB 0.558 32.245 31.700 -0.023 0.000 0.785 284 V N 4.473 124.415 119.914 0.046 0.000 2.572 284 V HA 0.023 4.139 4.120 -0.007 0.000 0.291 284 V C 1.117 177.252 176.094 0.069 0.000 1.039 284 V CA -0.030 62.307 62.300 0.062 0.000 1.055 284 V CB 0.062 31.935 31.823 0.084 0.000 0.969 284 V HN 0.537 nan 8.190 nan 0.000 0.482 285 N N 4.266 122.977 118.700 0.019 0.000 2.520 285 N HA 0.398 5.134 4.740 -0.007 0.000 0.273 285 N C -0.860 174.669 175.510 0.032 0.000 1.155 285 N CA -0.049 52.973 53.050 -0.048 0.000 0.967 285 N CB 0.448 38.922 38.487 -0.023 0.000 1.092 285 N HN 0.634 nan 8.380 nan 0.000 0.457 286 Y N -0.122 120.129 120.300 -0.082 0.000 2.689 286 Y HA 0.548 5.094 4.550 -0.007 0.000 0.333 286 Y C -1.064 174.730 175.900 -0.177 0.000 1.208 286 Y CA -1.122 56.869 58.100 -0.182 0.000 1.055 286 Y CB 1.117 39.376 38.460 -0.336 0.000 1.304 286 Y HN 0.553 nan 8.280 nan 0.000 0.455 287 H N -0.552 118.436 119.070 -0.137 0.000 2.966 287 H HA 0.552 5.104 4.556 -0.007 0.000 0.330 287 H C -2.120 172.999 175.328 -0.349 0.000 1.292 287 H CA -1.531 54.379 56.048 -0.231 0.000 1.127 287 H CB 1.629 31.331 29.762 -0.100 0.000 1.863 287 H HN 0.666 nan 8.280 nan 0.000 0.543 288 F N 0.315 120.346 119.950 0.135 0.000 2.397 288 F HA 0.682 5.205 4.527 -0.007 0.000 0.331 288 F C 0.712 176.558 175.800 0.077 0.000 1.090 288 F CA -0.202 57.808 58.000 0.018 0.000 1.065 288 F CB 1.830 40.861 39.000 0.050 0.000 1.184 288 F HN 0.820 nan 8.300 nan 0.000 0.499 289 A N 2.595 125.550 122.820 0.224 0.000 2.437 289 A HA 0.927 5.243 4.320 -0.007 0.000 0.288 289 A C -2.785 174.939 177.584 0.233 0.000 1.201 289 A CA -1.828 50.355 52.037 0.244 0.000 0.795 289 A CB 1.259 20.428 19.000 0.282 0.000 1.359 289 A HN 0.422 nan 8.150 nan 0.000 0.435 290 P HA 0.385 nan 4.420 nan 0.000 0.281 290 P C -0.948 176.445 177.300 0.155 0.000 1.264 290 P CA -0.694 62.480 63.100 0.125 0.000 0.824 290 P CB 0.409 32.155 31.700 0.076 0.000 1.092 291 R N 0.932 121.468 120.500 0.059 0.000 2.494 291 R HA -0.009 4.327 4.340 -0.007 0.000 0.291 291 R C 1.309 177.685 176.300 0.127 0.000 0.953 291 R CA 0.286 56.450 56.100 0.107 0.000 1.098 291 R CB 0.015 30.312 30.300 -0.005 0.000 0.911 291 R HN 0.583 nan 8.270 nan 0.000 0.407 292 R N 2.907 123.497 120.500 0.149 0.000 2.995 292 R HA -0.056 4.280 4.340 -0.007 0.000 0.287 292 R C 0.670 176.959 176.300 -0.017 0.000 1.168 292 R CA -0.214 55.847 56.100 -0.065 0.000 1.183 292 R CB 0.401 30.401 30.300 -0.501 0.000 1.157 292 R HN 0.594 nan 8.270 nan 0.000 0.577 293 E N -0.020 120.131 120.200 -0.080 0.000 1.987 293 E HA -0.123 4.223 4.350 -0.007 0.000 0.200 293 E C 1.454 178.065 176.600 0.018 0.000 0.990 293 E CA 1.781 58.162 56.400 -0.031 0.000 0.859 293 E CB -0.570 29.098 29.700 -0.052 0.000 0.805 293 E HN 0.858 nan 8.360 nan 0.000 0.499 294 G N 1.297 110.109 108.800 0.020 0.000 3.262 294 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.228 294 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.228 294 G C -0.353 174.598 174.900 0.085 0.000 1.197 294 G CA -0.147 44.983 45.100 0.049 0.000 0.819 294 G HN 0.087 nan 8.290 nan 0.000 0.531 295 D N 0.460 120.921 120.400 0.102 0.000 2.256 295 D HA 0.472 5.108 4.640 -0.007 0.000 0.250 295 D C 0.335 176.712 176.300 0.128 0.000 1.093 295 D CA -0.000 54.079 54.000 0.132 0.000 0.882 295 D CB 2.143 43.026 40.800 0.137 0.000 1.185 295 D HN 0.000 nan 8.370 nan 0.000 0.437 296 L N 2.888 124.179 121.223 0.113 0.000 2.304 296 L HA 0.385 4.721 4.340 -0.007 0.000 0.268 296 L C -1.274 175.464 176.870 -0.221 0.000 1.010 296 L CA -1.617 53.261 54.840 0.064 0.000 0.813 296 L CB 1.124 43.296 42.059 0.189 0.000 1.315 296 L HN 0.188 nan 8.230 nan 0.000 0.445 297 P HA -0.050 nan 4.420 nan 0.000 0.214 297 P C -0.404 176.741 177.300 -0.258 0.000 1.162 297 P CA 1.004 63.858 63.100 -0.410 0.000 0.879 297 P CB 0.243 31.926 31.700 -0.029 0.000 0.786 298 A N -1.428 121.352 122.820 -0.067 0.000 2.540 298 A HA 0.651 4.967 4.320 -0.007 0.000 0.297 298 A C -1.730 175.890 177.584 0.060 0.000 1.056 298 A CA -0.588 51.425 52.037 -0.041 0.000 0.700 298 A CB 0.525 19.586 19.000 0.101 0.000 1.280 298 A HN 0.205 nan 8.150 nan 0.000 0.398 299 Y N -1.583 118.702 120.300 -0.026 0.000 2.592 299 Y HA 0.789 5.336 4.550 -0.006 0.000 0.334 299 Y C -1.157 174.672 175.900 -0.119 0.000 1.136 299 Y CA -1.434 56.500 58.100 -0.277 0.000 1.042 299 Y CB 0.434 38.652 38.460 -0.404 0.000 1.325 299 Y HN 1.397 nan 8.280 nan 0.000 0.457 300 W N 1.002 122.125 121.300 -0.294 0.000 2.989 300 W HA 0.936 5.593 4.660 -0.005 0.000 0.344 300 W C -1.861 174.675 176.519 0.028 0.000 1.233 300 W CA -1.667 55.585 57.345 -0.155 0.000 1.187 300 W CB 0.977 30.369 29.460 -0.113 0.000 1.443 300 W HN 0.834 nan 8.180 nan 0.000 0.573 301 A N 1.514 124.610 122.820 0.461 0.000 2.303 301 A HA 0.436 4.752 4.320 -0.007 0.000 0.317 301 A C -0.845 176.866 177.584 0.211 0.000 1.149 301 A CA -0.413 51.807 52.037 0.305 0.000 0.822 301 A CB 0.909 20.195 19.000 0.476 0.000 1.131 301 A HN 0.641 nan 8.150 nan 0.000 0.493 302 D N 1.934 122.352 120.400 0.030 0.000 2.313 302 D HA 0.425 5.061 4.640 -0.007 0.000 0.239 302 D C 0.392 176.772 176.300 0.133 0.000 1.142 302 D CA 0.209 54.242 54.000 0.054 0.000 0.847 302 D CB 1.378 42.120 40.800 -0.098 0.000 1.082 302 D HN 0.451 nan 8.370 nan 0.000 0.480 303 A N 3.185 126.127 122.820 0.204 0.000 2.507 303 A HA 0.145 4.461 4.320 -0.007 0.000 0.270 303 A C 1.788 179.510 177.584 0.231 0.000 1.318 303 A CA -0.260 51.935 52.037 0.264 0.000 0.924 303 A CB 0.129 19.353 19.000 0.374 0.000 1.061 303 A HN 0.489 nan 8.150 nan 0.000 0.516 304 S N 0.431 116.226 115.700 0.159 0.000 2.368 304 S HA -0.178 4.288 4.470 -0.007 0.000 0.225 304 S C 2.030 176.727 174.600 0.162 0.000 1.030 304 S CA 1.693 59.972 58.200 0.132 0.000 0.999 304 S CB -0.149 63.104 63.200 0.089 0.000 0.844 304 S HN 0.759 nan 8.310 nan 0.000 0.459 305 K N 1.432 121.943 120.400 0.184 0.000 2.063 305 K HA -0.096 4.220 4.320 -0.007 0.000 0.208 305 K C 2.184 179.001 176.600 0.361 0.000 1.048 305 K CA 1.315 57.743 56.287 0.234 0.000 0.928 305 K CB -0.349 32.251 32.500 0.167 0.000 0.713 305 K HN 0.312 nan 8.250 nan 0.000 0.442 306 A N 1.247 124.312 122.820 0.409 0.000 1.969 306 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 306 A C 1.808 179.536 177.584 0.240 0.000 1.169 306 A CA 1.888 54.084 52.037 0.265 0.000 0.635 306 A CB -0.611 18.566 19.000 0.295 0.000 0.810 306 A HN 0.570 nan 8.150 nan 0.000 0.445 307 D N -0.285 120.260 120.400 0.242 0.000 2.087 307 D HA -0.206 4.430 4.640 -0.007 0.000 0.192 307 D C 2.141 178.505 176.300 0.105 0.000 0.993 307 D CA 1.569 55.652 54.000 0.137 0.000 0.828 307 D CB -0.157 40.697 40.800 0.090 0.000 0.968 307 D HN 0.177 nan 8.370 nan 0.000 0.448 308 R N 0.815 121.385 120.500 0.117 0.000 2.070 308 R HA -0.034 4.302 4.340 -0.007 0.000 0.233 308 R C 2.215 178.577 176.300 0.104 0.000 1.137 308 R CA 1.828 57.988 56.100 0.099 0.000 0.945 308 R CB -0.716 29.647 30.300 0.105 0.000 0.845 308 R HN 0.390 nan 8.270 nan 0.000 0.430 309 E N -0.632 119.657 120.200 0.148 0.000 2.122 309 E HA -0.000 4.346 4.350 -0.007 0.000 0.190 309 E C 1.572 178.206 176.600 0.056 0.000 0.977 309 E CA 0.916 57.402 56.400 0.143 0.000 0.820 309 E CB 0.168 30.045 29.700 0.295 0.000 0.770 309 E HN 0.272 nan 8.360 nan 0.000 0.462 310 L N -0.024 121.205 121.223 0.009 0.000 2.766 310 L HA 0.214 4.550 4.340 -0.007 0.000 0.242 310 L C 0.224 177.126 176.870 0.054 0.000 1.136 310 L CA -0.292 54.524 54.840 -0.040 0.000 0.933 310 L CB 0.164 42.111 42.059 -0.187 0.000 1.241 310 L HN 0.049 nan 8.230 nan 0.000 0.522 311 N N 0.049 118.796 118.700 0.078 0.000 2.754 311 N HA -0.255 4.481 4.740 -0.007 0.000 0.248 311 N C -0.766 174.803 175.510 0.098 0.000 1.093 311 N CA 0.414 53.504 53.050 0.067 0.000 0.699 311 N CB -0.945 37.566 38.487 0.040 0.000 1.016 311 N HN 0.522 nan 8.380 nan 0.000 0.552 312 W N 1.316 122.589 121.300 -0.045 0.000 2.666 312 W HA 0.668 5.324 4.660 -0.007 0.000 0.334 312 W C -0.206 176.307 176.519 -0.011 0.000 1.051 312 W CA -0.666 56.655 57.345 -0.039 0.000 1.224 312 W CB 0.856 30.270 29.460 -0.078 0.000 1.405 312 W HN 0.247 nan 8.180 nan 0.000 0.513 313 R N 4.252 124.024 120.500 -1.214 0.000 2.692 313 R HA 0.592 4.928 4.340 -0.007 0.000 0.269 313 R C -1.006 174.498 176.300 -1.327 0.000 1.030 313 R CA -0.914 54.459 56.100 -1.212 0.000 0.882 313 R CB 0.700 30.712 30.300 -0.480 0.000 1.250 313 R HN 0.575 nan 8.270 nan 0.000 0.465 314 V N -0.549 118.828 119.914 -0.896 0.000 3.096 314 V HA 0.350 4.466 4.120 -0.007 0.000 0.306 314 V C 0.800 176.712 176.094 -0.303 0.000 1.088 314 V CA 0.803 62.828 62.300 -0.459 0.000 1.129 314 V CB 1.186 32.921 31.823 -0.147 0.000 1.014 314 V HN 1.101 nan 8.190 nan 0.000 0.486 315 T N -0.402 114.035 114.554 -0.195 0.000 2.986 315 T HA 0.392 4.738 4.350 -0.007 0.000 0.264 315 T C 0.607 175.233 174.700 -0.123 0.000 0.964 315 T CA -0.402 61.604 62.100 -0.156 0.000 0.895 315 T CB 0.066 68.844 68.868 -0.149 0.000 1.163 315 T HN 0.667 nan 8.240 nan 0.000 0.517 316 R N 2.549 122.981 120.500 -0.112 0.000 2.536 316 R HA 0.665 5.001 4.340 -0.007 0.000 0.279 316 R C 0.438 176.727 176.300 -0.019 0.000 1.001 316 R CA -0.242 55.790 56.100 -0.113 0.000 1.027 316 R CB 1.143 31.275 30.300 -0.280 0.000 1.096 316 R HN 0.423 nan 8.270 nan 0.000 0.502 317 T N -1.191 113.362 114.554 -0.002 0.000 2.912 317 T HA 0.205 4.551 4.350 -0.007 0.000 0.280 317 T C 0.930 175.672 174.700 0.070 0.000 0.989 317 T CA -0.857 61.256 62.100 0.023 0.000 0.995 317 T CB 0.802 69.668 68.868 -0.003 0.000 1.077 317 T HN 0.404 nan 8.240 nan 0.000 0.531 318 L N 0.380 121.632 121.223 0.050 0.000 2.083 318 L HA 0.019 4.355 4.340 -0.007 0.000 0.209 318 L C 1.979 178.873 176.870 0.041 0.000 1.083 318 L CA 1.902 56.773 54.840 0.052 0.000 0.752 318 L CB -0.915 41.152 42.059 0.013 0.000 0.899 318 L HN 0.697 nan 8.230 nan 0.000 0.433 319 D N -0.188 120.222 120.400 0.017 0.000 2.117 319 D HA -0.188 4.448 4.640 -0.007 0.000 0.197 319 D C 2.023 178.338 176.300 0.025 0.000 0.987 319 D CA 1.517 55.517 54.000 -0.001 0.000 0.829 319 D CB 0.045 40.832 40.800 -0.021 0.000 0.961 319 D HN 0.564 nan 8.370 nan 0.000 0.460 320 E N 0.087 120.320 120.200 0.054 0.000 2.106 320 E HA -0.101 4.245 4.350 -0.007 0.000 0.192 320 E C 2.227 178.954 176.600 0.211 0.000 0.984 320 E CA 0.584 57.042 56.400 0.096 0.000 0.806 320 E CB -0.105 29.622 29.700 0.046 0.000 0.750 320 E HN 0.289 nan 8.360 nan 0.000 0.458 321 M N 0.830 120.579 119.600 0.247 0.000 2.108 321 M HA -0.194 4.282 4.480 -0.007 0.000 0.261 321 M C 2.542 178.930 176.300 0.146 0.000 1.066 321 M CA 1.686 57.110 55.300 0.207 0.000 1.107 321 M CB -0.340 32.342 32.600 0.137 0.000 1.356 321 M HN 0.159 nan 8.290 nan 0.000 0.406 322 A N -0.082 122.805 122.820 0.111 0.000 1.898 322 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 322 A C 2.014 179.581 177.584 -0.029 0.000 1.181 322 A CA 1.618 53.693 52.037 0.064 0.000 0.620 322 A CB -0.678 18.297 19.000 -0.042 0.000 0.819 322 A HN 0.546 nan 8.150 nan 0.000 0.442 323 Q N -0.427 119.379 119.800 0.010 0.000 2.084 323 Q HA -0.167 4.168 4.340 -0.007 0.000 0.202 323 Q C 1.499 177.619 176.000 0.200 0.000 0.978 323 Q CA 1.549 57.387 55.803 0.057 0.000 0.844 323 Q CB -0.168 28.590 28.738 0.033 0.000 0.898 323 Q HN 0.570 nan 8.270 nan 0.000 0.426 324 D N -0.460 120.076 120.400 0.227 0.000 2.178 324 D HA -0.100 4.536 4.640 -0.007 0.000 0.202 324 D C 1.747 178.262 176.300 0.358 0.000 0.974 324 D CA 1.261 55.452 54.000 0.318 0.000 0.841 324 D CB -0.151 40.865 40.800 0.360 0.000 0.953 324 D HN 0.195 nan 8.370 nan 0.000 0.478 325 T N -0.070 114.678 114.554 0.323 0.000 2.701 325 T HA -0.143 4.203 4.350 -0.007 0.000 0.263 325 T C 1.667 176.660 174.700 0.488 0.000 1.040 325 T CA 0.644 62.991 62.100 0.412 0.000 1.147 325 T CB -0.386 68.754 68.868 0.453 0.000 0.865 325 T HN 0.382 nan 8.240 nan 0.000 0.426 326 W N 1.803 123.206 121.300 0.172 0.000 2.350 326 W HA -0.201 4.455 4.660 -0.007 0.000 0.289 326 W C 2.166 178.793 176.519 0.179 0.000 1.215 326 W CA 1.369 58.773 57.345 0.099 0.000 1.236 326 W CB -0.389 28.943 29.460 -0.214 0.000 1.130 326 W HN 0.509 nan 8.180 nan 0.000 0.541 327 H N -0.644 118.497 119.070 0.119 0.000 2.353 327 H HA -0.259 4.293 4.556 -0.007 0.000 0.300 327 H C 2.318 177.675 175.328 0.048 0.000 1.090 327 H CA 1.952 58.015 56.048 0.025 0.000 1.327 327 H CB -1.161 28.686 29.762 0.141 0.000 1.383 327 H HN 0.342 nan 8.280 nan 0.000 0.508 328 W N 1.963 123.238 121.300 -0.042 0.000 2.418 328 W HA -0.165 4.491 4.660 -0.007 0.000 0.292 328 W C 2.078 178.535 176.519 -0.103 0.000 1.213 328 W CA 1.094 58.393 57.345 -0.076 0.000 1.283 328 W CB -0.153 29.314 29.460 0.012 0.000 1.119 328 W HN 0.302 nan 8.180 nan 0.000 0.542 329 Q N 1.975 121.573 119.800 -0.336 0.000 2.020 329 Q HA -0.228 4.108 4.340 -0.007 0.000 0.202 329 Q C 2.603 178.236 176.000 -0.613 0.000 0.982 329 Q CA 3.674 59.168 55.803 -0.515 0.000 0.838 329 Q CB -0.827 27.817 28.738 -0.156 0.000 0.899 329 Q HN 0.237 nan 8.270 nan 0.000 0.423 330 S N -0.403 114.863 115.700 -0.723 0.000 2.399 330 S HA -0.139 4.326 4.470 -0.007 0.000 0.231 330 S C 1.890 176.182 174.600 -0.512 0.000 1.022 330 S CA 1.028 58.781 58.200 -0.745 0.000 0.983 330 S CB -0.304 62.246 63.200 -1.083 0.000 0.803 330 S HN 0.449 nan 8.310 nan 0.000 0.480 331 R N 0.292 120.493 120.500 -0.498 0.000 2.161 331 R HA 0.156 4.492 4.340 -0.007 0.000 0.213 331 R C 0.299 176.057 176.300 -0.904 0.000 1.055 331 R CA 0.904 56.641 56.100 -0.606 0.000 0.996 331 R CB -0.053 29.900 30.300 -0.578 0.000 0.901 331 R HN 0.615 nan 8.270 nan 0.000 0.456 332 H N -0.164 118.530 119.070 -0.627 0.000 2.514 332 H HA 0.164 4.716 4.556 -0.007 0.000 0.226 332 H C -2.064 172.794 175.328 -0.784 0.000 1.421 332 H CA -1.628 53.994 56.048 -0.711 0.000 1.394 332 H CB 1.368 30.537 29.762 -0.988 0.000 1.701 332 H HN 0.006 nan 8.280 nan 0.000 0.515 333 P HA -0.172 nan 4.420 nan 0.000 0.218 333 P C 1.184 178.308 177.300 -0.293 0.000 1.146 333 P CA 1.215 64.096 63.100 -0.366 0.000 0.813 333 P CB 0.527 32.065 31.700 -0.270 0.000 0.778 334 Q N -0.988 118.652 119.800 -0.266 0.000 2.282 334 Q HA 0.249 4.585 4.340 -0.007 0.000 0.206 334 Q C 1.376 177.264 176.000 -0.187 0.000 0.878 334 Q CA 0.472 56.167 55.803 -0.179 0.000 0.944 334 Q CB 0.253 28.922 28.738 -0.116 0.000 1.100 334 Q HN 0.232 nan 8.270 nan 0.000 0.509 335 G N 0.995 109.581 108.800 -0.357 0.000 2.552 335 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.265 335 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.265 335 G C -0.695 174.049 174.900 -0.259 0.000 1.234 335 G CA -0.328 44.547 45.100 -0.376 0.000 0.944 335 G HN 0.252 nan 8.290 nan 0.000 0.568 336 Y N 2.862 123.233 120.300 0.118 0.000 2.359 336 Y HA 0.466 5.011 4.550 -0.007 0.000 0.330 336 Y C -1.135 174.783 175.900 0.028 0.000 1.143 336 Y CA -1.001 57.152 58.100 0.088 0.000 1.318 336 Y CB 0.759 39.269 38.460 0.084 0.000 1.234 336 Y HN 0.414 nan 8.280 nan 0.000 0.522 337 P HA 0.063 nan 4.420 nan 0.000 0.275 337 P C -0.615 176.734 177.300 0.080 0.000 1.228 337 P CA -0.278 62.877 63.100 0.091 0.000 0.786 337 P CB 1.161 32.904 31.700 0.072 0.000 0.927 338 D N 0.000 120.429 120.400 0.049 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.020 54.000 0.034 0.000 0.868 338 D CB 0.000 40.816 40.800 0.027 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683