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 1cer_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGXVEVALI NDLTXDNKTL AHLLKYDSIY DATA SEQUENCE HRFPGEVAYD DQYLYVDGKA IRATAVKDPK EIPWAEAGVG VVIESTGVFT DATA SEQUENCE DADKAKAHLE GGAKKVIITA PKGEDITIVM GVNHEAYPSR HHIISNASCT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPXH KDLRRARAAA DATA SEQUENCE INIIPTTTGA AKATALVLPS LKGRFDGMAL RVPTATGSIS DITALLKREV DATA SEQUENCE TAEEVNAALK AAAEGPLKGI LAYTEDEIVL QDIVMDPHSS IVDAKLTKAL DATA SEQUENCE XGNMVKVFAW YDNEWGYANR VADLVELVLR KGV 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 0.223 120.644 120.400 0.034 0.000 2.280 2 K HA 0.962 5.189 4.320 -0.155 0.000 0.234 2 K C -1.043 175.572 176.600 0.025 0.000 1.028 2 K CA -0.997 55.316 56.287 0.043 0.000 0.882 2 K CB 2.504 35.048 32.500 0.073 0.000 1.194 2 K HN 0.648 nan 8.250 nan 0.000 0.458 3 V N 0.375 120.312 119.914 0.039 0.000 2.630 3 V HA 0.641 4.668 4.120 -0.155 0.000 0.305 3 V C 0.085 176.214 176.094 0.059 0.000 1.046 3 V CA -0.611 61.695 62.300 0.010 0.000 0.934 3 V CB 1.709 33.543 31.823 0.019 0.000 1.003 3 V HN 0.920 nan 8.190 nan 0.000 0.451 4 G N 2.856 111.644 108.800 -0.020 0.000 2.620 4 G HA2 0.768 4.635 3.960 -0.155 0.000 0.301 4 G HA3 0.768 4.635 3.960 -0.155 0.000 0.301 4 G C -1.457 173.471 174.900 0.047 0.000 1.347 4 G CA -0.572 44.608 45.100 0.133 0.000 0.971 4 G HN 0.564 nan 8.290 nan 0.000 0.488 5 I N 1.130 121.842 120.570 0.237 0.000 2.433 5 I HA 0.283 4.360 4.170 -0.155 0.000 0.292 5 I C -0.758 175.559 176.117 0.332 0.000 1.001 5 I CA -0.910 60.520 61.300 0.217 0.000 1.119 5 I CB 2.370 40.541 38.000 0.285 0.000 1.289 5 I HN 0.391 nan 8.210 nan 0.000 0.438 6 N N 4.615 123.491 118.700 0.293 0.000 2.518 6 N HA 0.609 5.256 4.740 -0.155 0.000 0.254 6 N C -0.407 175.286 175.510 0.305 0.000 0.979 6 N CA -0.097 53.181 53.050 0.380 0.000 0.930 6 N CB 1.291 40.090 38.487 0.520 0.000 1.152 6 N HN 0.842 nan 8.380 nan 0.000 0.505 7 G N 2.960 111.925 108.800 0.275 0.000 2.698 7 G HA2 -0.171 3.695 3.960 -0.155 0.000 0.360 7 G HA3 -0.171 3.695 3.960 -0.155 0.000 0.360 7 G C -0.759 174.299 174.900 0.264 0.000 1.005 7 G CA -0.835 44.404 45.100 0.233 0.000 1.293 7 G HN 0.482 nan 8.290 nan 0.000 0.590 8 F N 3.051 123.037 119.950 0.059 0.000 2.733 8 F HA 0.504 4.934 4.527 -0.162 0.000 0.344 8 F C 1.195 177.019 175.800 0.040 0.000 1.179 8 F CA 0.361 58.379 58.000 0.031 0.000 1.316 8 F CB -0.149 38.838 39.000 -0.022 0.000 1.577 8 F HN 0.532 nan 8.300 nan 0.000 0.591 9 G N 1.143 109.971 108.800 0.046 0.000 2.945 9 G HA2 0.142 4.009 3.960 -0.155 0.000 0.156 9 G HA3 0.142 4.009 3.960 -0.155 0.000 0.156 9 G C 1.095 175.974 174.900 -0.036 0.000 1.375 9 G CA -0.344 44.765 45.100 0.016 0.000 1.039 9 G HN 0.098 nan 8.290 nan 0.000 0.586 10 R N -0.628 119.889 120.500 0.029 0.000 2.091 10 R HA -0.012 4.234 4.340 -0.155 0.000 0.238 10 R C 2.364 178.704 176.300 0.067 0.000 1.136 10 R CA 0.809 56.947 56.100 0.064 0.000 0.959 10 R CB -0.832 29.532 30.300 0.107 0.000 0.856 10 R HN 0.363 nan 8.270 nan 0.000 0.437 11 I N -0.510 120.103 120.570 0.071 0.000 2.400 11 I HA -0.030 4.046 4.170 -0.155 0.000 0.248 11 I C 2.344 178.481 176.117 0.034 0.000 1.109 11 I CA 1.240 62.595 61.300 0.092 0.000 1.425 11 I CB -1.709 36.380 38.000 0.149 0.000 1.094 11 I HN 0.174 nan 8.210 nan 0.000 0.425 12 G N 1.222 110.029 108.800 0.013 0.000 2.440 12 G HA2 -0.247 3.619 3.960 -0.155 0.000 0.218 12 G HA3 -0.247 3.619 3.960 -0.155 0.000 0.218 12 G C 1.855 176.653 174.900 -0.169 0.000 1.154 12 G CA 0.438 45.536 45.100 -0.003 0.000 0.767 12 G HN 0.321 nan 8.290 nan 0.000 0.552 13 R N -0.468 119.772 120.500 -0.433 0.000 2.075 13 R HA -0.036 4.210 4.340 -0.155 0.000 0.232 13 R C 2.759 179.020 176.300 -0.064 0.000 1.126 13 R CA 1.212 56.981 56.100 -0.551 0.000 0.963 13 R CB -0.317 29.630 30.300 -0.588 0.000 0.858 13 R HN 0.251 nan 8.270 nan 0.000 0.435 14 Q N 0.563 120.351 119.800 -0.019 0.000 2.020 14 Q HA -0.077 4.169 4.340 -0.155 0.000 0.202 14 Q C 2.310 178.238 176.000 -0.120 0.000 0.982 14 Q CA 1.207 57.001 55.803 -0.014 0.000 0.838 14 Q CB -0.706 28.012 28.738 -0.033 0.000 0.899 14 Q HN 0.115 nan 8.270 nan 0.000 0.423 15 V N 0.881 120.742 119.914 -0.087 0.000 2.380 15 V HA -0.261 3.766 4.120 -0.155 0.000 0.251 15 V C 1.958 178.050 176.094 -0.004 0.000 1.063 15 V CA 1.893 64.136 62.300 -0.095 0.000 1.055 15 V CB -0.681 31.125 31.823 -0.028 0.000 0.657 15 V HN 0.277 nan 8.190 nan 0.000 0.455 16 F N 1.205 121.142 119.950 -0.021 0.000 2.084 16 F HA -0.130 4.337 4.527 -0.101 0.000 0.296 16 F C 2.619 178.498 175.800 0.132 0.000 1.111 16 F CA 1.665 59.716 58.000 0.086 0.000 1.224 16 F CB -0.380 38.716 39.000 0.159 0.000 0.991 16 F HN -0.068 nan 8.300 nan 0.000 0.471 17 R N 0.461 121.050 120.500 0.148 0.000 2.119 17 R HA -0.217 4.030 4.340 -0.155 0.000 0.246 17 R C 2.232 178.528 176.300 -0.008 0.000 1.146 17 R CA 2.267 58.462 56.100 0.159 0.000 0.962 17 R CB -0.897 29.588 30.300 0.308 0.000 0.863 17 R HN 0.410 nan 8.270 nan 0.000 0.442 18 I N 0.713 121.202 120.570 -0.134 0.000 2.193 18 I HA -0.263 3.814 4.170 -0.155 0.000 0.240 18 I C 2.409 178.432 176.117 -0.156 0.000 1.084 18 I CA 1.103 62.283 61.300 -0.199 0.000 1.365 18 I CB -0.322 37.453 38.000 -0.375 0.000 1.064 18 I HN 0.109 nan 8.210 nan 0.000 0.410 19 L N 0.092 121.222 121.223 -0.155 0.000 2.081 19 L HA -0.296 3.951 4.340 -0.155 0.000 0.212 19 L C 2.743 179.533 176.870 -0.133 0.000 1.080 19 L CA 1.664 56.429 54.840 -0.125 0.000 0.754 19 L CB -0.944 41.068 42.059 -0.078 0.000 0.893 19 L HN 0.395 nan 8.230 nan 0.000 0.433 20 H N 0.360 119.220 119.070 -0.350 0.000 2.293 20 H HA -0.161 4.366 4.556 -0.048 0.000 0.300 20 H C 2.473 177.703 175.328 -0.164 0.000 1.082 20 H CA 1.949 57.797 56.048 -0.334 0.000 1.308 20 H CB -0.052 29.390 29.762 -0.533 0.000 1.375 20 H HN 0.335 nan 8.280 nan 0.000 0.495 21 S N 0.072 115.693 115.700 -0.133 0.000 2.442 21 S HA -0.110 4.267 4.470 -0.155 0.000 0.236 21 S C 1.915 176.424 174.600 -0.152 0.000 1.007 21 S CA 0.935 59.039 58.200 -0.160 0.000 0.965 21 S CB -0.158 63.007 63.200 -0.059 0.000 0.773 21 S HN 0.445 nan 8.310 nan 0.000 0.504 22 R N 1.493 121.912 120.500 -0.136 0.000 2.310 22 R HA 0.317 4.563 4.340 -0.155 0.000 0.202 22 R C 1.295 177.530 176.300 -0.109 0.000 0.933 22 R CA 0.365 56.398 56.100 -0.111 0.000 1.054 22 R CB -0.389 29.849 30.300 -0.103 0.000 0.985 22 R HN 0.577 nan 8.270 nan 0.000 0.489 26 E N 1.730 121.950 120.200 0.033 0.000 2.115 26 E HA 0.655 4.912 4.350 -0.155 0.000 0.282 26 E C -0.740 175.924 176.600 0.106 0.000 0.987 26 E CA -0.401 56.044 56.400 0.075 0.000 0.797 26 E CB 1.706 31.446 29.700 0.066 0.000 1.086 26 E HN 0.792 nan 8.360 nan 0.000 0.397 27 V N 2.003 122.019 119.914 0.169 0.000 2.383 27 V HA 0.545 4.572 4.120 -0.155 0.000 0.275 27 V C 1.247 177.463 176.094 0.203 0.000 1.036 27 V CA 0.360 62.791 62.300 0.218 0.000 0.889 27 V CB 0.762 32.816 31.823 0.385 0.000 0.985 27 V HN 0.973 nan 8.190 nan 0.000 0.459 28 A N 5.051 127.976 122.820 0.174 0.000 2.063 28 A HA 0.526 4.752 4.320 -0.155 0.000 0.211 28 A C 0.276 177.946 177.584 0.144 0.000 1.177 28 A CA 0.522 52.652 52.037 0.156 0.000 0.759 28 A CB 0.288 19.377 19.000 0.147 0.000 0.857 28 A HN 0.715 nan 8.150 nan 0.000 0.468 29 L N -0.782 120.548 121.223 0.180 0.000 2.482 29 L HA 0.695 4.941 4.340 -0.155 0.000 0.263 29 L C -1.718 175.233 176.870 0.135 0.000 0.957 29 L CA -0.564 54.342 54.840 0.110 0.000 0.836 29 L CB 1.588 43.689 42.059 0.069 0.000 1.324 29 L HN 0.134 nan 8.230 nan 0.000 0.406 30 I N 3.547 124.094 120.570 -0.040 0.000 2.509 30 I HA 0.530 4.607 4.170 -0.155 0.000 0.293 30 I C -0.874 175.164 176.117 -0.131 0.000 1.020 30 I CA -0.562 60.680 61.300 -0.097 0.000 1.088 30 I CB 2.134 39.876 38.000 -0.430 0.000 1.267 30 I HN 0.760 nan 8.210 nan 0.000 0.430 31 N N 4.107 122.795 118.700 -0.021 0.000 2.249 31 N HA 0.470 5.117 4.740 -0.155 0.000 0.296 31 N C -1.561 173.972 175.510 0.038 0.000 1.051 31 N CA -0.358 52.671 53.050 -0.035 0.000 0.815 31 N CB 2.269 40.742 38.487 -0.022 0.000 1.487 31 N HN 0.675 nan 8.380 nan 0.000 0.475 32 D N 1.662 122.065 120.400 0.005 0.000 3.236 32 D HA 0.329 4.876 4.640 -0.155 0.000 0.325 32 D C -0.783 175.532 176.300 0.025 0.000 1.352 32 D CA -0.263 53.769 54.000 0.054 0.000 0.979 32 D CB 0.792 41.632 40.800 0.066 0.000 1.410 32 D HN 0.422 nan 8.370 nan 0.000 0.588 33 L N 1.107 122.346 121.223 0.027 0.000 3.141 33 L HA 0.287 4.533 4.340 -0.155 0.000 0.267 33 L C 0.348 177.214 176.870 -0.005 0.000 1.281 33 L CA 0.106 54.953 54.840 0.012 0.000 1.037 33 L CB 1.004 43.077 42.059 0.024 0.000 1.407 33 L HN 0.225 nan 8.230 nan 0.000 0.566 37 N N -0.536 118.055 118.700 -0.181 0.000 2.396 37 N HA -0.110 4.536 4.740 -0.155 0.000 0.180 37 N C 1.333 176.499 175.510 -0.573 0.000 1.028 37 N CA 0.291 53.184 53.050 -0.263 0.000 0.893 37 N CB 0.233 38.658 38.487 -0.104 0.000 0.967 37 N HN 0.337 nan 8.380 nan 0.000 0.440 38 K N 1.148 121.125 120.400 -0.704 0.000 2.057 38 K HA -0.093 4.134 4.320 -0.155 0.000 0.207 38 K C 1.651 178.001 176.600 -0.417 0.000 1.049 38 K CA 1.286 56.997 56.287 -0.961 0.000 0.931 38 K CB 0.057 32.270 32.500 -0.480 0.000 0.714 38 K HN 0.028 nan 8.250 nan 0.000 0.440 39 T N 1.919 116.338 114.554 -0.225 0.000 2.770 39 T HA -0.044 4.213 4.350 -0.155 0.000 0.263 39 T C 1.826 176.517 174.700 -0.015 0.000 1.039 39 T CA 0.985 63.048 62.100 -0.062 0.000 1.142 39 T CB -0.081 68.764 68.868 -0.038 0.000 0.868 39 T HN 0.142 nan 8.240 nan 0.000 0.435 40 L N 0.866 122.039 121.223 -0.083 0.000 2.042 40 L HA -0.131 4.116 4.340 -0.155 0.000 0.210 40 L C 3.060 179.922 176.870 -0.013 0.000 1.076 40 L CA 1.402 56.221 54.840 -0.035 0.000 0.749 40 L CB -0.736 41.186 42.059 -0.229 0.000 0.893 40 L HN 0.257 nan 8.230 nan 0.000 0.432 41 A N -0.836 121.915 122.820 -0.115 0.000 1.933 41 A HA -0.278 3.949 4.320 -0.155 0.000 0.218 41 A C 2.077 179.675 177.584 0.023 0.000 1.175 41 A CA 1.876 53.877 52.037 -0.060 0.000 0.628 41 A CB -0.716 18.254 19.000 -0.049 0.000 0.814 41 A HN 0.501 nan 8.150 nan 0.000 0.444 42 H N -0.323 118.723 119.070 -0.040 0.000 2.333 42 H HA 0.114 4.579 4.556 -0.153 0.000 0.302 42 H C 1.772 177.159 175.328 0.099 0.000 1.075 42 H CA 1.636 57.718 56.048 0.056 0.000 1.348 42 H CB -0.204 29.606 29.762 0.081 0.000 1.393 42 H HN 0.327 nan 8.280 nan 0.000 0.509 43 L N -0.345 120.950 121.223 0.121 0.000 2.083 43 L HA -0.158 4.089 4.340 -0.155 0.000 0.209 43 L C 2.356 179.244 176.870 0.030 0.000 1.083 43 L CA 0.978 55.865 54.840 0.078 0.000 0.752 43 L CB -0.384 41.747 42.059 0.120 0.000 0.899 43 L HN 0.323 nan 8.230 nan 0.000 0.433 44 L N 0.237 121.480 121.223 0.034 0.000 2.056 44 L HA -0.217 4.029 4.340 -0.155 0.000 0.207 44 L C 2.537 179.370 176.870 -0.061 0.000 1.078 44 L CA 1.825 56.655 54.840 -0.017 0.000 0.749 44 L CB -0.514 41.518 42.059 -0.045 0.000 0.901 44 L HN 0.105 nan 8.230 nan 0.000 0.433 45 K N -1.691 118.618 120.400 -0.151 0.000 2.097 45 K HA -0.137 4.090 4.320 -0.155 0.000 0.205 45 K C -0.481 175.924 176.600 -0.325 0.000 1.050 45 K CA 0.960 57.092 56.287 -0.258 0.000 0.938 45 K CB -0.000 32.238 32.500 -0.436 0.000 0.718 45 K HN 0.277 nan 8.250 nan 0.000 0.442 46 Y N 0.724 120.984 120.300 -0.067 0.000 2.326 46 Y HA 0.293 4.753 4.550 -0.150 0.000 0.331 46 Y C -0.808 175.080 175.900 -0.020 0.000 0.962 46 Y CA -1.649 56.416 58.100 -0.059 0.000 1.167 46 Y CB 1.445 39.785 38.460 -0.200 0.000 1.148 46 Y HN -0.048 nan 8.280 nan 0.000 0.463 47 D N 1.143 121.655 120.400 0.186 0.000 2.362 47 D HA 0.242 4.789 4.640 -0.155 0.000 0.247 47 D C 0.205 176.535 176.300 0.049 0.000 1.050 47 D CA -0.139 53.929 54.000 0.115 0.000 0.839 47 D CB 2.111 42.998 40.800 0.145 0.000 1.283 47 D HN 0.525 nan 8.370 nan 0.000 0.477 48 S N 2.591 118.298 115.700 0.011 0.000 2.423 48 S HA -0.032 4.344 4.470 -0.155 0.000 0.231 48 S C 1.863 176.326 174.600 -0.228 0.000 1.014 48 S CA 0.593 58.780 58.200 -0.023 0.000 0.965 48 S CB 0.229 63.435 63.200 0.010 0.000 0.785 48 S HN 0.566 nan 8.310 nan 0.000 0.495 49 I N -0.973 119.370 120.570 -0.377 0.000 2.556 49 I HA 0.020 4.096 4.170 -0.155 0.000 0.251 49 I C 0.983 176.473 176.117 -1.045 0.000 1.105 49 I CA 0.920 61.792 61.300 -0.714 0.000 1.436 49 I CB -0.045 37.484 38.000 -0.785 0.000 1.139 49 I HN 0.241 nan 8.210 nan 0.000 0.438 50 Y N -0.047 120.025 120.300 -0.380 0.000 2.485 50 Y HA 0.266 4.729 4.550 -0.146 0.000 0.260 50 Y C 0.443 176.176 175.900 -0.278 0.000 1.173 50 Y CA -0.711 57.169 58.100 -0.367 0.000 1.252 50 Y CB -1.023 37.284 38.460 -0.255 0.000 1.123 50 Y HN 0.159 nan 8.280 nan 0.000 0.524 51 H N -1.248 117.866 119.070 0.074 0.000 1.461 51 H HA -0.247 4.215 4.556 -0.157 0.000 0.092 51 H C 0.610 176.017 175.328 0.131 0.000 1.699 51 H CA -0.009 56.093 56.048 0.090 0.000 1.897 51 H CB -0.335 29.453 29.762 0.043 0.000 2.252 51 H HN 0.260 nan 8.280 nan 0.000 0.960 52 R N 0.671 121.343 120.500 0.286 0.000 2.538 52 R HA -0.011 4.236 4.340 -0.155 0.000 0.273 52 R C -0.307 176.092 176.300 0.165 0.000 0.967 52 R CA 0.163 56.378 56.100 0.192 0.000 1.101 52 R CB 0.051 30.444 30.300 0.155 0.000 0.908 52 R HN 0.325 nan 8.270 nan 0.000 0.411 53 F N 7.237 127.203 119.950 0.028 0.000 2.538 53 F HA 0.151 4.592 4.527 -0.143 0.000 0.371 53 F C -1.459 174.375 175.800 0.057 0.000 1.087 53 F CA -2.075 55.959 58.000 0.058 0.000 1.250 53 F CB 0.731 39.756 39.000 0.041 0.000 1.110 53 F HN 0.450 nan 8.300 nan 0.000 0.570 54 P HA 0.293 nan 4.420 nan 0.000 0.230 54 P C -0.220 176.876 177.300 -0.339 0.000 1.791 54 P CA 0.368 63.269 63.100 -0.333 0.000 1.020 54 P CB -0.169 31.350 31.700 -0.302 0.000 1.977 55 G N 1.075 109.843 108.800 -0.053 0.000 2.327 55 G HA2 0.070 3.937 3.960 -0.155 0.000 0.291 55 G HA3 0.070 3.937 3.960 -0.155 0.000 0.291 55 G C -1.664 173.450 174.900 0.357 0.000 1.290 55 G CA -0.660 44.546 45.100 0.177 0.000 0.857 55 G HN 0.083 nan 8.290 nan 0.000 0.520 56 E N 0.028 120.416 120.200 0.313 0.000 2.194 56 E HA 0.509 4.766 4.350 -0.155 0.000 0.284 56 E C -0.462 176.258 176.600 0.201 0.000 1.035 56 E CA -0.263 56.270 56.400 0.222 0.000 0.836 56 E CB 1.888 31.683 29.700 0.158 0.000 1.070 56 E HN 0.375 nan 8.360 nan 0.000 0.401 57 V N 1.840 121.829 119.914 0.125 0.000 2.487 57 V HA 0.779 4.806 4.120 -0.155 0.000 0.298 57 V C -0.038 176.132 176.094 0.127 0.000 1.028 57 V CA -0.600 61.734 62.300 0.057 0.000 0.860 57 V CB 1.564 33.349 31.823 -0.064 0.000 0.991 57 V HN 0.808 nan 8.190 nan 0.000 0.427 58 A N 4.342 127.275 122.820 0.189 0.000 2.567 58 A HA 1.083 5.310 4.320 -0.155 0.000 0.289 58 A C -1.486 176.321 177.584 0.372 0.000 1.177 58 A CA -0.552 51.620 52.037 0.224 0.000 0.694 58 A CB 2.201 21.278 19.000 0.128 0.000 1.292 58 A HN 1.542 nan 8.150 nan 0.000 0.425 59 Y N -1.783 118.672 120.300 0.258 0.000 2.895 59 Y HA 0.751 5.206 4.550 -0.158 0.000 0.339 59 Y C -1.306 174.750 175.900 0.259 0.000 1.363 59 Y CA -0.560 57.664 58.100 0.206 0.000 1.085 59 Y CB 0.567 39.057 38.460 0.051 0.000 1.500 59 Y HN 0.962 nan 8.280 nan 0.000 0.442 60 D N -2.199 118.383 120.400 0.302 0.000 2.768 60 D HA 0.307 4.854 4.640 -0.155 0.000 0.327 60 D C 0.243 176.690 176.300 0.245 0.000 1.302 60 D CA 0.034 54.158 54.000 0.207 0.000 0.897 60 D CB 0.283 41.230 40.800 0.244 0.000 1.420 60 D HN 0.821 nan 8.370 nan 0.000 0.494 61 D N -1.096 119.394 120.400 0.150 0.000 2.265 61 D HA -0.130 4.417 4.640 -0.155 0.000 0.208 61 D C 1.367 177.664 176.300 -0.006 0.000 0.977 61 D CA 1.488 55.534 54.000 0.077 0.000 0.871 61 D CB -0.311 40.517 40.800 0.047 0.000 0.925 61 D HN 0.354 nan 8.370 nan 0.000 0.485 62 Q N -2.393 117.393 119.800 -0.022 0.000 2.353 62 Q HA 0.213 4.460 4.340 -0.155 0.000 0.240 62 Q C -0.580 175.127 176.000 -0.488 0.000 0.868 62 Q CA 0.204 55.854 55.803 -0.254 0.000 0.944 62 Q CB 1.376 29.941 28.738 -0.289 0.000 1.104 62 Q HN 0.674 nan 8.270 nan 0.000 0.531 63 Y N -0.723 119.482 120.300 -0.160 0.000 2.615 63 Y HA 0.455 4.912 4.550 -0.156 0.000 0.341 63 Y C -0.634 175.021 175.900 -0.409 0.000 1.089 63 Y CA -0.801 57.086 58.100 -0.355 0.000 1.049 63 Y CB 1.567 39.643 38.460 -0.640 0.000 1.296 63 Y HN -0.178 nan 8.280 nan 0.000 0.470 64 L N 2.105 123.189 121.223 -0.231 0.000 2.307 64 L HA 0.458 4.705 4.340 -0.155 0.000 0.284 64 L C -1.557 175.124 176.870 -0.315 0.000 1.023 64 L CA -0.843 53.879 54.840 -0.197 0.000 0.810 64 L CB 1.155 43.077 42.059 -0.229 0.000 1.231 64 L HN 0.618 nan 8.230 nan 0.000 0.423 65 Y N 2.900 123.233 120.300 0.055 0.000 2.356 65 Y HA 0.395 4.850 4.550 -0.160 0.000 0.334 65 Y C -0.110 175.814 175.900 0.040 0.000 0.958 65 Y CA -0.680 57.442 58.100 0.036 0.000 1.196 65 Y CB 1.699 40.168 38.460 0.015 0.000 1.137 65 Y HN 0.112 nan 8.280 nan 0.000 0.485 66 V N 4.007 124.025 119.914 0.174 0.000 2.334 66 V HA 0.222 4.248 4.120 -0.155 0.000 0.281 66 V C -0.450 175.798 176.094 0.257 0.000 1.016 66 V CA -0.937 61.454 62.300 0.151 0.000 0.832 66 V CB 1.145 33.037 31.823 0.116 0.000 0.999 66 V HN 0.818 nan 8.190 nan 0.000 0.439 67 D N 4.643 125.205 120.400 0.271 0.000 2.723 67 D HA -0.189 4.358 4.640 -0.155 0.000 0.236 67 D C 1.351 177.772 176.300 0.201 0.000 1.138 67 D CA 1.793 55.951 54.000 0.265 0.000 0.676 67 D CB -1.099 39.916 40.800 0.358 0.000 1.069 67 D HN 1.316 nan 8.370 nan 0.000 0.430 68 G N -0.964 107.942 108.800 0.176 0.000 2.234 68 G HA2 -0.398 3.469 3.960 -0.155 0.000 0.260 68 G HA3 -0.398 3.469 3.960 -0.155 0.000 0.260 68 G C 0.471 175.472 174.900 0.168 0.000 0.987 68 G CA 0.805 45.986 45.100 0.135 0.000 0.625 68 G HN 0.504 nan 8.290 nan 0.000 0.532 69 K N 0.946 121.467 120.400 0.201 0.000 2.143 69 K HA 0.685 4.912 4.320 -0.155 0.000 0.272 69 K C 0.407 177.105 176.600 0.164 0.000 1.001 69 K CA 0.281 56.672 56.287 0.173 0.000 0.915 69 K CB 1.337 33.954 32.500 0.195 0.000 1.047 69 K HN 0.494 nan 8.250 nan 0.000 0.458 70 A N 4.317 127.178 122.820 0.070 0.000 2.260 70 A HA 0.456 4.683 4.320 -0.155 0.000 0.308 70 A C -0.538 177.018 177.584 -0.047 0.000 1.254 70 A CA -0.559 51.393 52.037 -0.142 0.000 0.874 70 A CB -0.123 18.668 19.000 -0.348 0.000 1.153 70 A HN 0.704 nan 8.150 nan 0.000 0.527 71 I N 3.056 123.610 120.570 -0.027 0.000 2.389 71 I HA 0.308 4.385 4.170 -0.155 0.000 0.288 71 I C 0.484 176.663 176.117 0.103 0.000 0.999 71 I CA -0.799 60.536 61.300 0.058 0.000 1.129 71 I CB 1.324 39.332 38.000 0.012 0.000 1.288 71 I HN 0.569 nan 8.210 nan 0.000 0.444 72 R N 4.528 125.108 120.500 0.133 0.000 2.522 72 R HA 0.477 4.724 4.340 -0.155 0.000 0.284 72 R C -0.672 175.531 176.300 -0.162 0.000 1.032 72 R CA 0.032 56.097 56.100 -0.058 0.000 1.049 72 R CB 0.795 31.051 30.300 -0.073 0.000 0.956 72 R HN 0.763 nan 8.270 nan 0.000 0.422 73 A N 3.141 125.810 122.820 -0.253 0.000 2.359 73 A HA 0.546 4.773 4.320 -0.155 0.000 0.303 73 A C -0.079 177.358 177.584 -0.244 0.000 1.066 73 A CA -0.514 51.371 52.037 -0.254 0.000 0.730 73 A CB 1.345 20.178 19.000 -0.278 0.000 1.211 73 A HN 0.793 nan 8.150 nan 0.000 0.439 74 T N -1.634 112.788 114.554 -0.221 0.000 2.762 74 T HA 0.836 5.093 4.350 -0.155 0.000 0.272 74 T C -0.116 174.496 174.700 -0.146 0.000 0.982 74 T CA -0.191 61.793 62.100 -0.192 0.000 1.013 74 T CB 1.827 70.566 68.868 -0.215 0.000 1.309 74 T HN 1.936 nan 8.240 nan 0.000 0.572 75 A N 0.821 123.569 122.820 -0.120 0.000 3.409 75 A HA 0.605 4.832 4.320 -0.155 0.000 0.282 75 A C -0.702 176.845 177.584 -0.062 0.000 1.064 75 A CA -0.533 51.458 52.037 -0.077 0.000 0.889 75 A CB 0.202 19.160 19.000 -0.069 0.000 1.251 75 A HN 0.702 nan 8.150 nan 0.000 0.538 76 V N 1.342 121.218 119.914 -0.064 0.000 2.370 76 V HA 0.532 4.559 4.120 -0.155 0.000 0.283 76 V C 1.409 177.504 176.094 0.002 0.000 1.023 76 V CA 0.285 62.553 62.300 -0.054 0.000 0.857 76 V CB 1.024 32.784 31.823 -0.105 0.000 0.985 76 V HN 0.765 nan 8.190 nan 0.000 0.443 77 K N 2.700 123.112 120.400 0.019 0.000 2.217 77 K HA -0.046 4.181 4.320 -0.155 0.000 0.202 77 K C 0.714 177.372 176.600 0.097 0.000 1.051 77 K CA 1.389 57.721 56.287 0.075 0.000 0.952 77 K CB -0.041 32.493 32.500 0.057 0.000 0.736 77 K HN 0.719 nan 8.250 nan 0.000 0.453 78 D N -0.819 119.587 120.400 0.010 0.000 2.344 78 D HA 0.254 4.801 4.640 -0.155 0.000 0.239 78 D C -2.226 173.994 176.300 -0.133 0.000 1.064 78 D CA -2.209 51.760 54.000 -0.052 0.000 0.829 78 D CB 2.119 42.889 40.800 -0.049 0.000 1.129 78 D HN -0.130 nan 8.370 nan 0.000 0.506 79 P HA -0.139 nan 4.420 nan 0.000 0.218 79 P C 1.199 178.392 177.300 -0.178 0.000 1.148 79 P CA 1.687 64.595 63.100 -0.321 0.000 0.822 79 P CB 0.289 31.499 31.700 -0.817 0.000 0.784 80 K N 0.507 120.805 120.400 -0.170 0.000 2.147 80 K HA -0.176 4.051 4.320 -0.155 0.000 0.205 80 K C 1.797 178.351 176.600 -0.077 0.000 1.049 80 K CA 1.701 57.932 56.287 -0.094 0.000 0.936 80 K CB -1.612 30.837 32.500 -0.084 0.000 0.722 80 K HN 0.330 nan 8.250 nan 0.000 0.446 81 E N -0.677 119.460 120.200 -0.104 0.000 2.489 81 E HA 0.218 4.474 4.350 -0.155 0.000 0.193 81 E C -0.387 176.100 176.600 -0.189 0.000 1.057 81 E CA -0.389 55.941 56.400 -0.117 0.000 0.866 81 E CB -0.055 29.587 29.700 -0.097 0.000 0.916 81 E HN 0.598 nan 8.360 nan 0.000 0.500 82 I N 1.647 122.054 120.570 -0.272 0.000 2.395 82 I HA 0.109 4.186 4.170 -0.155 0.000 0.289 82 I C -2.005 173.746 176.117 -0.610 0.000 1.023 82 I CA -2.292 58.677 61.300 -0.553 0.000 1.350 82 I CB 1.138 38.620 38.000 -0.864 0.000 1.409 82 I HN -0.258 nan 8.210 nan 0.000 0.507 83 P HA 0.002 nan 4.420 nan 0.000 0.249 83 P C 0.213 177.385 177.300 -0.213 0.000 1.686 83 P CA 0.246 63.173 63.100 -0.287 0.000 0.873 83 P CB -0.270 31.292 31.700 -0.231 0.000 1.828 84 W N 0.918 122.226 121.300 0.012 0.000 2.335 84 W HA -0.238 4.327 4.660 -0.158 0.000 0.311 84 W C 2.465 178.992 176.519 0.013 0.000 1.213 84 W CA 0.822 58.178 57.345 0.018 0.000 1.274 84 W CB -1.009 28.471 29.460 0.033 0.000 1.148 84 W HN 0.096 nan 8.180 nan 0.000 0.498 85 A N 0.562 123.518 122.820 0.226 0.000 1.865 85 A HA -0.318 3.908 4.320 -0.155 0.000 0.217 85 A C 1.890 179.525 177.584 0.086 0.000 1.191 85 A CA 2.072 54.188 52.037 0.131 0.000 0.623 85 A CB -1.208 17.846 19.000 0.090 0.000 0.826 85 A HN 0.475 nan 8.150 nan 0.000 0.444 86 E N -0.230 119.999 120.200 0.048 0.000 2.267 86 E HA -0.097 4.160 4.350 -0.155 0.000 0.197 86 E C 1.645 178.270 176.600 0.042 0.000 0.998 86 E CA 1.088 57.502 56.400 0.024 0.000 0.830 86 E CB -0.201 29.489 29.700 -0.017 0.000 0.751 86 E HN 0.540 nan 8.360 nan 0.000 0.491 87 A N -0.092 122.770 122.820 0.069 0.000 2.252 87 A HA 0.359 4.586 4.320 -0.155 0.000 0.213 87 A C 1.723 179.376 177.584 0.116 0.000 1.188 87 A CA 0.716 52.809 52.037 0.094 0.000 0.863 87 A CB 0.123 19.190 19.000 0.111 0.000 0.893 87 A HN 0.470 nan 8.150 nan 0.000 0.495 88 G N -0.900 107.971 108.800 0.119 0.000 2.136 88 G HA2 -0.180 3.687 3.960 -0.155 0.000 0.242 88 G HA3 -0.180 3.687 3.960 -0.155 0.000 0.242 88 G C 0.106 175.074 174.900 0.114 0.000 0.989 88 G CA 0.116 45.278 45.100 0.102 0.000 0.682 88 G HN 0.775 nan 8.290 nan 0.000 0.522 89 V N 0.776 120.794 119.914 0.173 0.000 2.470 89 V HA 0.521 4.548 4.120 -0.155 0.000 0.276 89 V C 1.675 177.796 176.094 0.046 0.000 1.040 89 V CA 1.070 63.454 62.300 0.139 0.000 1.008 89 V CB 1.078 33.074 31.823 0.288 0.000 0.990 89 V HN 0.509 nan 8.190 nan 0.000 0.477 90 G N 4.221 113.017 108.800 -0.007 0.000 2.576 90 G HA2 0.123 3.989 3.960 -0.155 0.000 0.210 90 G HA3 0.123 3.989 3.960 -0.155 0.000 0.210 90 G C 0.352 175.191 174.900 -0.102 0.000 1.143 90 G CA 0.219 45.299 45.100 -0.033 0.000 0.819 90 G HN 0.517 nan 8.290 nan 0.000 0.534 91 V N 1.796 121.632 119.914 -0.130 0.000 2.357 91 V HA 0.470 4.497 4.120 -0.155 0.000 0.284 91 V C -0.444 175.468 176.094 -0.305 0.000 1.018 91 V CA -0.769 61.426 62.300 -0.176 0.000 0.841 91 V CB 1.571 33.328 31.823 -0.110 0.000 0.991 91 V HN -0.011 nan 8.190 nan 0.000 0.437 92 V N 6.296 125.941 119.914 -0.448 0.000 2.532 92 V HA 0.507 4.534 4.120 -0.155 0.000 0.295 92 V C -0.068 175.782 176.094 -0.406 0.000 1.041 92 V CA -0.535 61.368 62.300 -0.662 0.000 0.926 92 V CB 2.000 33.135 31.823 -1.148 0.000 0.992 92 V HN 0.678 nan 8.190 nan 0.000 0.457 93 I N 3.218 123.619 120.570 -0.281 0.000 2.330 93 I HA 0.341 4.418 4.170 -0.155 0.000 0.289 93 I C -0.081 175.994 176.117 -0.069 0.000 1.001 93 I CA -0.382 60.843 61.300 -0.126 0.000 1.193 93 I CB 1.524 39.502 38.000 -0.038 0.000 1.345 93 I HN 0.590 nan 8.210 nan 0.000 0.461 94 E N 5.206 125.388 120.200 -0.029 0.000 1.986 94 E HA 0.188 4.445 4.350 -0.155 0.000 0.264 94 E C -0.117 176.573 176.600 0.149 0.000 1.023 94 E CA -0.358 56.103 56.400 0.102 0.000 0.834 94 E CB 0.438 30.237 29.700 0.164 0.000 1.111 94 E HN 0.511 nan 8.360 nan 0.000 0.417 95 S N 1.435 117.233 115.700 0.162 0.000 2.581 95 S HA 0.062 4.439 4.470 -0.155 0.000 0.245 95 S C 1.022 175.701 174.600 0.132 0.000 1.115 95 S CA 0.010 58.296 58.200 0.142 0.000 1.093 95 S CB 0.002 63.281 63.200 0.133 0.000 0.853 95 S HN 0.436 nan 8.310 nan 0.000 0.479 96 T N -2.505 112.131 114.554 0.137 0.000 3.031 96 T HA 0.425 4.682 4.350 -0.155 0.000 0.254 96 T C 1.786 176.466 174.700 -0.034 0.000 1.060 96 T CA 0.940 63.076 62.100 0.060 0.000 1.135 96 T CB -0.579 68.304 68.868 0.025 0.000 0.896 96 T HN 1.333 nan 8.240 nan 0.000 0.472 97 G N 0.590 109.369 108.800 -0.037 0.000 2.157 97 G HA2 -0.278 3.589 3.960 -0.155 0.000 0.248 97 G HA3 -0.278 3.589 3.960 -0.155 0.000 0.248 97 G C 0.831 175.633 174.900 -0.162 0.000 0.979 97 G CA 0.524 45.587 45.100 -0.063 0.000 0.650 97 G HN 1.553 nan 8.290 nan 0.000 0.529 98 V N -3.638 116.055 119.914 -0.369 0.000 3.502 98 V HA 0.665 4.692 4.120 -0.155 0.000 0.288 98 V C 0.787 176.517 176.094 -0.606 0.000 1.461 98 V CA 0.427 62.408 62.300 -0.531 0.000 1.029 98 V CB -0.251 31.163 31.823 -0.682 0.000 0.843 98 V HN 0.361 nan 8.190 nan 0.000 0.438 99 F N 2.354 122.346 119.950 0.070 0.000 2.798 99 F HA 0.466 4.899 4.527 -0.157 0.000 0.333 99 F C 1.714 177.559 175.800 0.075 0.000 1.324 99 F CA -0.123 57.920 58.000 0.071 0.000 1.183 99 F CB -0.015 39.042 39.000 0.095 0.000 1.132 99 F HN 0.154 nan 8.300 nan 0.000 0.521 100 T N -4.349 110.288 114.554 0.138 0.000 3.014 100 T HA 0.050 4.307 4.350 -0.155 0.000 0.263 100 T C 0.813 175.577 174.700 0.107 0.000 1.078 100 T CA 0.759 62.925 62.100 0.109 0.000 1.135 100 T CB -0.846 68.056 68.868 0.057 0.000 0.895 100 T HN 0.368 nan 8.240 nan 0.000 0.480 101 D N 1.028 121.491 120.400 0.106 0.000 2.346 101 D HA 0.646 5.192 4.640 -0.155 0.000 0.260 101 D C 1.538 177.902 176.300 0.108 0.000 1.252 101 D CA 0.205 54.258 54.000 0.089 0.000 0.895 101 D CB 0.170 41.017 40.800 0.078 0.000 1.097 101 D HN 0.450 nan 8.370 nan 0.000 0.489 102 A N 2.005 124.881 122.820 0.093 0.000 1.971 102 A HA -0.228 3.999 4.320 -0.155 0.000 0.222 102 A C 1.895 179.529 177.584 0.084 0.000 1.182 102 A CA 2.102 54.197 52.037 0.096 0.000 0.649 102 A CB -0.225 18.825 19.000 0.083 0.000 0.818 102 A HN 0.736 nan 8.150 nan 0.000 0.458 103 D N -0.506 119.935 120.400 0.070 0.000 2.190 103 D HA -0.146 4.400 4.640 -0.155 0.000 0.200 103 D C 1.907 178.231 176.300 0.041 0.000 0.992 103 D CA 1.640 55.670 54.000 0.052 0.000 0.854 103 D CB -0.159 40.668 40.800 0.045 0.000 0.936 103 D HN 0.599 nan 8.370 nan 0.000 0.462 104 K N 0.332 120.773 120.400 0.069 0.000 2.137 104 K HA 0.131 4.358 4.320 -0.155 0.000 0.202 104 K C 1.976 178.544 176.600 -0.054 0.000 1.052 104 K CA 0.743 57.057 56.287 0.046 0.000 0.961 104 K CB 0.125 32.741 32.500 0.195 0.000 0.741 104 K HN -0.037 nan 8.250 nan 0.000 0.452 105 A N 1.575 124.429 122.820 0.058 0.000 2.209 105 A HA -0.092 4.135 4.320 -0.155 0.000 0.212 105 A C 2.167 179.779 177.584 0.046 0.000 1.158 105 A CA 1.628 53.711 52.037 0.077 0.000 0.742 105 A CB -0.669 18.468 19.000 0.229 0.000 0.790 105 A HN 0.304 nan 8.150 nan 0.000 0.472 106 K N -0.412 119.996 120.400 0.013 0.000 2.148 106 K HA 0.211 4.438 4.320 -0.155 0.000 0.204 106 K C 2.270 178.854 176.600 -0.026 0.000 1.050 106 K CA 1.614 57.914 56.287 0.022 0.000 0.942 106 K CB -1.402 31.111 32.500 0.022 0.000 0.724 106 K HN 0.947 nan 8.250 nan 0.000 0.446 107 A N 1.162 123.907 122.820 -0.126 0.000 2.009 107 A HA -0.316 3.911 4.320 -0.155 0.000 0.222 107 A C 2.190 179.705 177.584 -0.114 0.000 1.175 107 A CA 1.920 53.856 52.037 -0.169 0.000 0.651 107 A CB -0.904 17.915 19.000 -0.302 0.000 0.815 107 A HN 0.766 nan 8.150 nan 0.000 0.459 108 H N -0.275 118.803 119.070 0.014 0.000 2.352 108 H HA -0.080 4.384 4.556 -0.153 0.000 0.299 108 H C 2.057 177.416 175.328 0.051 0.000 1.097 108 H CA 1.712 57.802 56.048 0.069 0.000 1.311 108 H CB -0.415 29.294 29.762 -0.089 0.000 1.377 108 H HN 0.498 nan 8.280 nan 0.000 0.504 109 L N 0.500 121.794 121.223 0.119 0.000 2.131 109 L HA -0.136 4.111 4.340 -0.155 0.000 0.210 109 L C 1.710 178.618 176.870 0.063 0.000 1.092 109 L CA 1.131 56.006 54.840 0.058 0.000 0.759 109 L CB -0.364 41.706 42.059 0.019 0.000 0.903 109 L HN 0.224 nan 8.230 nan 0.000 0.435 110 E N -0.052 120.183 120.200 0.058 0.000 2.494 110 E HA -0.020 4.237 4.350 -0.155 0.000 0.193 110 E C 1.701 178.346 176.600 0.076 0.000 1.074 110 E CA 0.329 56.755 56.400 0.043 0.000 0.867 110 E CB 0.128 29.835 29.700 0.012 0.000 0.924 110 E HN 0.464 nan 8.360 nan 0.000 0.502 111 G N -0.610 108.288 108.800 0.165 0.000 3.044 111 G HA2 0.276 4.143 3.960 -0.155 0.000 0.223 111 G HA3 0.276 4.143 3.960 -0.155 0.000 0.223 111 G C 0.997 176.042 174.900 0.242 0.000 1.123 111 G CA 0.168 45.404 45.100 0.227 0.000 0.765 111 G HN 0.352 nan 8.290 nan 0.000 0.546 112 G N -0.959 107.953 108.800 0.186 0.000 2.255 112 G HA2 0.185 4.052 3.960 -0.155 0.000 0.196 112 G HA3 0.185 4.052 3.960 -0.155 0.000 0.196 112 G C 0.608 175.571 174.900 0.105 0.000 0.998 112 G CA 0.118 45.300 45.100 0.138 0.000 0.656 112 G HN 1.230 nan 8.290 nan 0.000 0.490 113 A N 0.319 123.196 122.820 0.094 0.000 2.483 113 A HA 0.648 4.874 4.320 -0.155 0.000 0.238 113 A C 1.158 178.714 177.584 -0.046 0.000 1.070 113 A CA 1.257 53.260 52.037 -0.057 0.000 0.770 113 A CB 0.351 19.196 19.000 -0.259 0.000 1.008 113 A HN 0.355 nan 8.150 nan 0.000 0.497 114 K N 0.125 120.489 120.400 -0.058 0.000 2.334 114 K HA 0.108 4.335 4.320 -0.155 0.000 0.195 114 K C -0.086 176.511 176.600 -0.005 0.000 1.045 114 K CA 0.687 56.949 56.287 -0.041 0.000 1.004 114 K CB 0.201 32.691 32.500 -0.017 0.000 0.837 114 K HN 0.559 nan 8.250 nan 0.000 0.510 115 K N 0.610 120.999 120.400 -0.017 0.000 2.536 115 K HA 0.448 4.675 4.320 -0.155 0.000 0.269 115 K C -1.111 175.444 176.600 -0.074 0.000 0.965 115 K CA -0.748 55.558 56.287 0.032 0.000 0.860 115 K CB 2.623 35.156 32.500 0.055 0.000 1.423 115 K HN -0.269 nan 8.250 nan 0.000 0.438 116 V N 1.792 121.684 119.914 -0.038 0.000 2.925 116 V HA 0.549 4.576 4.120 -0.155 0.000 0.311 116 V C -0.656 175.404 176.094 -0.056 0.000 1.104 116 V CA -0.862 61.377 62.300 -0.101 0.000 0.954 116 V CB 2.307 34.113 31.823 -0.027 0.000 1.022 116 V HN 0.615 nan 8.190 nan 0.000 0.427 117 I N 4.586 125.107 120.570 -0.081 0.000 2.466 117 I HA 0.426 4.503 4.170 -0.155 0.000 0.279 117 I C -0.449 175.664 176.117 -0.007 0.000 1.033 117 I CA -0.241 61.028 61.300 -0.051 0.000 1.123 117 I CB 1.477 39.424 38.000 -0.088 0.000 1.237 117 I HN 0.431 nan 8.210 nan 0.000 0.460 118 I N 5.237 125.828 120.570 0.036 0.000 2.517 118 I HA 0.029 4.106 4.170 -0.155 0.000 0.285 118 I C 1.181 177.358 176.117 0.100 0.000 1.106 118 I CA 0.109 61.457 61.300 0.080 0.000 1.402 118 I CB 0.972 39.029 38.000 0.096 0.000 1.399 118 I HN 0.600 nan 8.210 nan 0.000 0.535 119 T N 3.273 117.907 114.554 0.134 0.000 3.419 119 T HA 0.646 4.902 4.350 -0.155 0.000 0.228 119 T C -0.040 174.796 174.700 0.226 0.000 0.939 119 T CA -0.440 61.804 62.100 0.240 0.000 0.992 119 T CB -0.290 68.738 68.868 0.268 0.000 1.186 119 T HN 0.744 nan 8.240 nan 0.000 0.612 120 A N 1.288 124.202 122.820 0.156 0.000 2.544 120 A HA 0.749 4.976 4.320 -0.155 0.000 0.291 120 A C -3.158 174.468 177.584 0.070 0.000 1.055 120 A CA -1.610 50.473 52.037 0.076 0.000 0.651 120 A CB 0.326 19.350 19.000 0.040 0.000 1.296 120 A HN 0.280 nan 8.150 nan 0.000 0.431 121 P HA 0.347 nan 4.420 nan 0.000 0.272 121 P C -0.856 176.468 177.300 0.041 0.000 1.248 121 P CA 0.015 63.137 63.100 0.036 0.000 0.799 121 P CB 0.398 32.108 31.700 0.016 0.000 0.997 122 K N 0.266 120.695 120.400 0.048 0.000 2.592 122 K HA 0.399 4.626 4.320 -0.155 0.000 0.265 122 K C -0.155 176.474 176.600 0.048 0.000 1.006 122 K CA 0.079 56.391 56.287 0.042 0.000 0.907 122 K CB 1.009 33.532 32.500 0.039 0.000 1.309 122 K HN 0.735 nan 8.250 nan 0.000 0.452 123 G N 2.542 111.368 108.800 0.044 0.000 2.132 123 G HA2 -0.232 3.635 3.960 -0.155 0.000 0.234 123 G HA3 -0.232 3.635 3.960 -0.155 0.000 0.234 123 G C 0.003 174.936 174.900 0.056 0.000 0.989 123 G CA 0.680 45.809 45.100 0.048 0.000 0.676 123 G HN 0.634 nan 8.290 nan 0.000 0.522 124 E N 0.700 120.931 120.200 0.052 0.000 2.374 124 E HA 0.285 4.542 4.350 -0.155 0.000 0.260 124 E C 0.472 177.105 176.600 0.054 0.000 1.101 124 E CA 0.008 56.441 56.400 0.056 0.000 0.907 124 E CB 0.729 30.455 29.700 0.044 0.000 1.014 124 E HN 0.090 nan 8.360 nan 0.000 0.427 125 D N 0.905 121.347 120.400 0.071 0.000 2.084 125 D HA 0.075 4.622 4.640 -0.155 0.000 0.196 125 D C 0.558 176.859 176.300 0.001 0.000 0.985 125 D CA 1.209 55.270 54.000 0.100 0.000 0.826 125 D CB 0.253 41.161 40.800 0.181 0.000 0.978 125 D HN 0.426 nan 8.370 nan 0.000 0.456 126 I N -0.454 120.054 120.570 -0.104 0.000 2.752 126 I HA 0.115 4.192 4.170 -0.155 0.000 0.295 126 I C -1.298 174.758 176.117 -0.100 0.000 1.219 126 I CA -0.288 60.884 61.300 -0.212 0.000 1.030 126 I CB 2.434 40.066 38.000 -0.614 0.000 1.259 126 I HN -0.267 nan 8.210 nan 0.000 0.423 127 T N 7.282 121.798 114.554 -0.065 0.000 2.758 127 T HA 0.581 4.838 4.350 -0.155 0.000 0.285 127 T C -0.281 174.405 174.700 -0.025 0.000 0.981 127 T CA -0.246 61.840 62.100 -0.024 0.000 0.965 127 T CB 0.779 69.649 68.868 0.002 0.000 0.927 127 T HN 0.254 nan 8.240 nan 0.000 0.448 128 I N 3.022 123.581 120.570 -0.018 0.000 2.474 128 I HA 0.472 4.549 4.170 -0.155 0.000 0.294 128 I C -0.625 175.493 176.117 0.001 0.000 1.005 128 I CA -1.100 60.197 61.300 -0.005 0.000 1.113 128 I CB 2.205 40.197 38.000 -0.014 0.000 1.289 128 I HN 0.251 nan 8.210 nan 0.000 0.436 129 V N 6.664 126.587 119.914 0.016 0.000 2.325 129 V HA 0.264 4.291 4.120 -0.155 0.000 0.280 129 V C 0.350 176.434 176.094 -0.017 0.000 1.016 129 V CA -0.764 61.539 62.300 0.005 0.000 0.818 129 V CB 1.267 33.104 31.823 0.024 0.000 1.019 129 V HN 0.624 nan 8.190 nan 0.000 0.434 130 M N 3.192 122.747 119.600 -0.076 0.000 2.226 130 M HA 0.128 4.514 4.480 -0.155 0.000 0.352 130 M C 1.569 177.760 176.300 -0.182 0.000 1.226 130 M CA 1.686 56.880 55.300 -0.177 0.000 0.943 130 M CB -0.866 31.608 32.600 -0.210 0.000 1.805 130 M HN 1.008 nan 8.290 nan 0.000 0.465 131 G N 2.368 110.957 108.800 -0.351 0.000 2.336 131 G HA2 -0.242 3.625 3.960 -0.155 0.000 0.233 131 G HA3 -0.242 3.625 3.960 -0.155 0.000 0.233 131 G C 0.689 175.616 174.900 0.045 0.000 1.053 131 G CA 0.284 45.274 45.100 -0.184 0.000 0.625 131 G HN 0.531 nan 8.290 nan 0.000 0.511 132 V N 1.790 121.746 119.914 0.070 0.000 2.398 132 V HA 0.171 4.198 4.120 -0.155 0.000 0.236 132 V C 1.618 177.794 176.094 0.136 0.000 1.054 132 V CA 1.974 64.326 62.300 0.087 0.000 1.060 132 V CB -0.160 31.693 31.823 0.050 0.000 0.707 132 V HN 0.750 nan 8.190 nan 0.000 0.480 133 N N 0.280 119.062 118.700 0.136 0.000 2.480 133 N HA -0.013 4.634 4.740 -0.155 0.000 0.281 133 N C 1.153 176.748 175.510 0.142 0.000 1.381 133 N CA -0.171 52.946 53.050 0.112 0.000 0.903 133 N CB -0.458 38.062 38.487 0.055 0.000 1.274 133 N HN 0.712 nan 8.380 nan 0.000 0.505 134 H N -0.237 118.840 119.070 0.012 0.000 2.491 134 H HA 0.057 4.520 4.556 -0.154 0.000 0.290 134 H C 0.530 175.894 175.328 0.059 0.000 1.050 134 H CA 0.814 56.876 56.048 0.023 0.000 1.309 134 H CB -0.177 29.585 29.762 0.002 0.000 1.392 134 H HN 0.338 nan 8.280 nan 0.000 0.554 135 E N 0.746 120.753 120.200 -0.321 0.000 2.409 135 E HA 0.036 4.292 4.350 -0.155 0.000 0.198 135 E C 1.982 178.557 176.600 -0.043 0.000 1.024 135 E CA 0.663 56.924 56.400 -0.232 0.000 0.861 135 E CB 0.070 29.607 29.700 -0.271 0.000 0.788 135 E HN 0.645 nan 8.360 nan 0.000 0.521 136 A N 0.246 123.077 122.820 0.018 0.000 2.169 136 A HA -0.032 4.195 4.320 -0.155 0.000 0.212 136 A C 0.761 178.433 177.584 0.146 0.000 1.153 136 A CA -0.083 51.990 52.037 0.060 0.000 0.756 136 A CB -0.213 18.814 19.000 0.045 0.000 0.813 136 A HN 0.309 nan 8.150 nan 0.000 0.471 137 Y N 1.187 121.521 120.300 0.056 0.000 2.245 137 Y HA 0.270 4.729 4.550 -0.152 0.000 0.355 137 Y C -1.487 174.523 175.900 0.183 0.000 1.278 137 Y CA -0.212 57.980 58.100 0.153 0.000 1.593 137 Y CB 0.720 39.218 38.460 0.063 0.000 1.393 137 Y HN 0.102 nan 8.280 nan 0.000 0.662 138 P HA 0.208 nan 4.420 nan 0.000 0.491 138 P C 0.596 177.733 177.300 -0.271 0.000 1.114 138 P CA 1.090 63.864 63.100 -0.543 0.000 2.071 138 P CB 0.561 32.137 31.700 -0.207 0.000 1.292 139 S N 0.620 116.150 115.700 -0.283 0.000 2.428 139 S HA 0.030 4.407 4.470 -0.155 0.000 0.230 139 S C 2.160 176.626 174.600 -0.224 0.000 1.014 139 S CA 1.853 59.955 58.200 -0.162 0.000 0.957 139 S CB -0.655 62.458 63.200 -0.145 0.000 0.784 139 S HN 0.174 nan 8.310 nan 0.000 0.499 140 R N 0.239 120.444 120.500 -0.492 0.000 2.487 140 R HA 0.378 4.625 4.340 -0.155 0.000 0.272 140 R C -0.026 175.832 176.300 -0.737 0.000 0.928 140 R CA 0.078 55.846 56.100 -0.554 0.000 1.077 140 R CB -0.606 29.387 30.300 -0.512 0.000 1.265 140 R HN 0.721 nan 8.270 nan 0.000 0.537 141 H N -0.153 118.545 119.070 -0.620 0.000 2.511 141 H HA 0.512 4.974 4.556 -0.156 0.000 0.328 141 H C -0.099 174.968 175.328 -0.436 0.000 1.044 141 H CA -0.922 54.891 56.048 -0.391 0.000 1.212 141 H CB 1.578 31.291 29.762 -0.081 0.000 1.428 141 H HN 0.274 nan 8.280 nan 0.000 0.483 142 H N 2.225 121.434 119.070 0.232 0.000 2.735 142 H HA 0.183 4.645 4.556 -0.156 0.000 0.250 142 H C -0.057 175.335 175.328 0.107 0.000 0.948 142 H CA 0.247 56.385 56.048 0.151 0.000 1.137 142 H CB 1.124 30.941 29.762 0.092 0.000 1.440 142 H HN 0.387 nan 8.280 nan 0.000 0.444 143 I N 2.758 123.444 120.570 0.193 0.000 2.388 143 I HA 0.196 4.273 4.170 -0.155 0.000 0.281 143 I C -0.374 175.793 176.117 0.084 0.000 1.046 143 I CA 0.087 61.460 61.300 0.121 0.000 1.187 143 I CB 0.777 38.848 38.000 0.117 0.000 1.351 143 I HN -0.040 nan 8.210 nan 0.000 0.472 144 I N 4.127 124.729 120.570 0.053 0.000 2.392 144 I HA 0.396 4.473 4.170 -0.155 0.000 0.295 144 I C 0.427 176.548 176.117 0.008 0.000 0.985 144 I CA -0.458 60.849 61.300 0.012 0.000 1.221 144 I CB 1.719 39.703 38.000 -0.026 0.000 1.366 144 I HN 0.422 nan 8.210 nan 0.000 0.467 145 S N 3.474 119.179 115.700 0.009 0.000 2.565 145 S HA 0.291 4.668 4.470 -0.155 0.000 0.290 145 S C 0.260 174.874 174.600 0.023 0.000 1.150 145 S CA -0.513 57.706 58.200 0.031 0.000 1.058 145 S CB 1.068 64.292 63.200 0.040 0.000 1.032 145 S HN 0.665 nan 8.310 nan 0.000 0.510 146 N N 2.315 121.049 118.700 0.057 0.000 2.238 146 N HA 0.417 5.064 4.740 -0.155 0.000 0.222 146 N C 0.159 175.753 175.510 0.140 0.000 1.133 146 N CA 0.582 53.659 53.050 0.045 0.000 0.854 146 N CB 0.031 38.503 38.487 -0.024 0.000 1.041 146 N HN 0.997 nan 8.380 nan 0.000 0.510 147 A N -0.621 122.274 122.820 0.124 0.000 6.923 147 A HA -0.165 4.062 4.320 -0.155 0.000 0.267 147 A C 0.469 178.147 177.584 0.156 0.000 2.116 147 A CA 0.582 52.689 52.037 0.116 0.000 0.821 147 A CB -1.931 17.119 19.000 0.084 0.000 1.086 147 A HN 0.676 nan 8.150 nan 0.000 0.409 148 S N -0.682 115.053 115.700 0.058 0.000 2.596 148 S HA 0.321 4.698 4.470 -0.155 0.000 0.260 148 S C 1.727 176.306 174.600 -0.035 0.000 1.336 148 S CA -0.127 58.051 58.200 -0.037 0.000 0.993 148 S CB 0.262 63.445 63.200 -0.029 0.000 0.923 148 S HN 2.276 nan 8.310 nan 0.000 0.567 149 C N -0.404 118.795 119.300 -0.169 0.000 2.425 149 C HA -0.058 4.309 4.460 -0.155 0.000 0.277 149 C C 2.507 177.512 174.990 0.026 0.000 1.280 149 C CA 0.955 59.976 59.018 0.004 0.000 1.744 149 C CB -2.299 25.511 27.740 0.116 0.000 1.989 149 C HN 0.889 nan 8.230 nan 0.000 0.491 150 T N 1.393 115.973 114.554 0.043 0.000 2.737 150 T HA -0.119 4.138 4.350 -0.155 0.000 0.265 150 T C 1.913 176.544 174.700 -0.116 0.000 1.038 150 T CA 2.361 64.412 62.100 -0.081 0.000 1.144 150 T CB -0.766 68.154 68.868 0.087 0.000 0.866 150 T HN 0.665 nan 8.240 nan 0.000 0.434 151 T N 2.622 117.159 114.554 -0.028 0.000 2.699 151 T HA -0.132 4.125 4.350 -0.155 0.000 0.268 151 T C 1.903 176.601 174.700 -0.003 0.000 1.036 151 T CA 1.008 63.111 62.100 0.004 0.000 1.147 151 T CB -0.428 68.458 68.868 0.030 0.000 0.862 151 T HN 0.416 nan 8.240 nan 0.000 0.446 152 N N 0.928 119.629 118.700 0.001 0.000 2.453 152 N HA -0.076 4.571 4.740 -0.155 0.000 0.183 152 N C 2.078 177.549 175.510 -0.065 0.000 1.041 152 N CA 1.342 54.396 53.050 0.008 0.000 0.900 152 N CB -0.071 38.469 38.487 0.088 0.000 0.961 152 N HN 0.528 nan 8.380 nan 0.000 0.443 153 S N 0.133 115.704 115.700 -0.215 0.000 2.470 153 S HA 0.127 4.504 4.470 -0.155 0.000 0.222 153 S C 1.990 176.534 174.600 -0.093 0.000 1.024 153 S CA -0.103 57.947 58.200 -0.251 0.000 0.931 153 S CB -0.154 62.616 63.200 -0.716 0.000 0.791 153 S HN 0.146 nan 8.310 nan 0.000 0.513 154 L N 1.208 122.403 121.223 -0.045 0.000 2.095 154 L HA 0.176 4.423 4.340 -0.155 0.000 0.204 154 L C 3.210 180.116 176.870 0.059 0.000 1.080 154 L CA 1.045 55.923 54.840 0.063 0.000 0.759 154 L CB -0.834 41.344 42.059 0.198 0.000 0.914 154 L HN 0.456 nan 8.230 nan 0.000 0.439 155 A N 0.689 123.539 122.820 0.050 0.000 1.902 155 A HA -0.095 4.132 4.320 -0.155 0.000 0.217 155 A C -0.081 177.516 177.584 0.021 0.000 1.181 155 A CA 1.483 53.545 52.037 0.041 0.000 0.623 155 A CB -1.645 17.383 19.000 0.046 0.000 0.818 155 A HN 0.264 nan 8.150 nan 0.000 0.443 156 P HA -0.079 nan 4.420 nan 0.000 0.217 156 P C 1.579 178.892 177.300 0.022 0.000 1.150 156 P CA 1.106 64.220 63.100 0.024 0.000 0.832 156 P CB -0.016 31.704 31.700 0.034 0.000 0.787 157 V N -0.863 119.065 119.914 0.024 0.000 2.283 157 V HA -0.216 3.811 4.120 -0.155 0.000 0.243 157 V C 2.384 178.474 176.094 -0.007 0.000 1.039 157 V CA 1.648 63.962 62.300 0.023 0.000 1.016 157 V CB -1.079 30.762 31.823 0.029 0.000 0.650 157 V HN 0.080 nan 8.190 nan 0.000 0.449 158 M N 0.008 119.582 119.600 -0.043 0.000 2.202 158 M HA -0.221 4.166 4.480 -0.155 0.000 0.262 158 M C 2.206 178.465 176.300 -0.067 0.000 1.063 158 M CA 1.858 57.094 55.300 -0.106 0.000 1.097 158 M CB -1.114 31.369 32.600 -0.193 0.000 1.382 158 M HN 0.392 nan 8.290 nan 0.000 0.413 159 K N 0.425 120.804 120.400 -0.034 0.000 2.026 159 K HA -0.122 4.105 4.320 -0.155 0.000 0.208 159 K C 1.788 178.369 176.600 -0.031 0.000 1.048 159 K CA 1.429 57.701 56.287 -0.025 0.000 0.929 159 K CB 0.030 32.526 32.500 -0.006 0.000 0.713 159 K HN 0.130 nan 8.250 nan 0.000 0.439 160 V N 1.744 121.645 119.914 -0.022 0.000 2.358 160 V HA -0.234 3.793 4.120 -0.155 0.000 0.246 160 V C 2.326 178.397 176.094 -0.038 0.000 1.047 160 V CA 1.608 63.887 62.300 -0.036 0.000 1.035 160 V CB -0.414 31.404 31.823 -0.009 0.000 0.658 160 V HN 0.334 nan 8.190 nan 0.000 0.452 161 L N -0.028 121.206 121.223 0.018 0.000 2.083 161 L HA -0.199 4.048 4.340 -0.155 0.000 0.209 161 L C 2.610 179.508 176.870 0.047 0.000 1.083 161 L CA 1.836 56.737 54.840 0.101 0.000 0.752 161 L CB -0.548 41.563 42.059 0.086 0.000 0.899 161 L HN 0.397 nan 8.230 nan 0.000 0.433 162 E N 0.638 120.826 120.200 -0.020 0.000 2.106 162 E HA -0.195 4.062 4.350 -0.155 0.000 0.192 162 E C 1.946 178.517 176.600 -0.049 0.000 0.984 162 E CA 1.251 57.634 56.400 -0.029 0.000 0.806 162 E CB 0.115 29.790 29.700 -0.043 0.000 0.750 162 E HN 0.465 nan 8.360 nan 0.000 0.458 163 E N -0.447 119.704 120.200 -0.080 0.000 2.122 163 E HA 0.017 4.274 4.350 -0.155 0.000 0.190 163 E C 1.908 178.402 176.600 -0.176 0.000 0.977 163 E CA 0.717 57.056 56.400 -0.102 0.000 0.820 163 E CB 0.023 29.671 29.700 -0.087 0.000 0.770 163 E HN 0.337 nan 8.360 nan 0.000 0.462 164 A N 0.393 123.024 122.820 -0.315 0.000 1.943 164 A HA 0.027 4.254 4.320 -0.155 0.000 0.213 164 A C 1.481 178.677 177.584 -0.647 0.000 1.181 164 A CA 0.754 52.434 52.037 -0.596 0.000 0.653 164 A CB -0.107 18.311 19.000 -0.969 0.000 0.833 164 A HN 0.139 nan 8.150 nan 0.000 0.451 165 F N -1.072 118.863 119.950 -0.024 0.000 2.680 165 F HA 0.460 4.894 4.527 -0.156 0.000 0.290 165 F C 1.240 177.024 175.800 -0.027 0.000 1.114 165 F CA 0.047 58.032 58.000 -0.024 0.000 1.333 165 F CB -0.155 38.830 39.000 -0.025 0.000 1.091 165 F HN 0.337 nan 8.300 nan 0.000 0.606 166 G N 1.681 110.544 108.800 0.105 0.000 3.402 166 G HA2 0.013 3.880 3.960 -0.155 0.000 0.686 166 G HA3 0.013 3.880 3.960 -0.155 0.000 0.686 166 G C -1.145 173.783 174.900 0.047 0.000 0.983 166 G CA -0.789 44.340 45.100 0.050 0.000 0.821 166 G HN 0.110 nan 8.290 nan 0.000 0.500 167 V N 2.630 122.547 119.914 0.005 0.000 2.532 167 V HA 0.633 4.660 4.120 -0.155 0.000 0.295 167 V C 1.217 177.297 176.094 -0.023 0.000 1.041 167 V CA 0.489 62.775 62.300 -0.022 0.000 0.926 167 V CB 1.798 33.573 31.823 -0.080 0.000 0.992 167 V HN 1.020 nan 8.190 nan 0.000 0.457 168 E N 3.042 123.230 120.200 -0.021 0.000 2.332 168 E HA 0.269 4.526 4.350 -0.155 0.000 0.202 168 E C 0.252 176.848 176.600 -0.007 0.000 0.877 168 E CA 0.234 56.628 56.400 -0.011 0.000 0.979 168 E CB 0.679 30.377 29.700 -0.004 0.000 0.969 168 E HN 0.638 nan 8.360 nan 0.000 0.495 169 K N -0.411 119.982 120.400 -0.012 0.000 2.562 169 K HA 0.680 4.906 4.320 -0.155 0.000 0.267 169 K C -1.884 174.718 176.600 0.003 0.000 0.938 169 K CA -0.553 55.742 56.287 0.013 0.000 0.840 169 K CB 2.326 34.838 32.500 0.020 0.000 1.390 169 K HN 0.074 nan 8.250 nan 0.000 0.428 170 A N 2.430 125.292 122.820 0.071 0.000 2.594 170 A HA 0.791 5.018 4.320 -0.155 0.000 0.295 170 A C -1.871 175.915 177.584 0.338 0.000 1.071 170 A CA -0.679 51.427 52.037 0.115 0.000 0.685 170 A CB 1.298 20.215 19.000 -0.137 0.000 1.285 170 A HN 0.509 nan 8.150 nan 0.000 0.405 171 L N 1.690 123.067 121.223 0.257 0.000 2.431 171 L HA 0.725 4.972 4.340 -0.155 0.000 0.266 171 L C -0.625 176.341 176.870 0.160 0.000 0.978 171 L CA -0.757 54.185 54.840 0.170 0.000 0.822 171 L CB 2.244 44.340 42.059 0.063 0.000 1.310 171 L HN 1.022 nan 8.230 nan 0.000 0.409 172 M N 1.056 120.699 119.600 0.071 0.000 2.691 172 M HA 0.837 5.224 4.480 -0.155 0.000 0.293 172 M C -0.943 175.342 176.300 -0.025 0.000 1.259 172 M CA -0.271 55.056 55.300 0.045 0.000 0.827 172 M CB 2.212 34.886 32.600 0.124 0.000 1.753 172 M HN 0.248 nan 8.290 nan 0.000 0.465 173 T N 0.220 114.763 114.554 -0.019 0.000 2.933 173 T HA 0.653 4.909 4.350 -0.155 0.000 0.305 173 T C -1.460 173.255 174.700 0.025 0.000 1.092 173 T CA -0.618 61.477 62.100 -0.008 0.000 1.008 173 T CB 1.851 70.713 68.868 -0.011 0.000 1.102 173 T HN 0.863 nan 8.240 nan 0.000 0.469 174 T N 2.035 116.625 114.554 0.060 0.000 2.812 174 T HA 0.559 4.815 4.350 -0.155 0.000 0.282 174 T C -0.826 173.945 174.700 0.118 0.000 0.990 174 T CA -0.428 61.749 62.100 0.128 0.000 0.960 174 T CB 0.611 69.613 68.868 0.222 0.000 0.948 174 T HN 0.347 nan 8.240 nan 0.000 0.438 175 V N 7.262 127.224 119.914 0.080 0.000 2.334 175 V HA 0.356 4.383 4.120 -0.155 0.000 0.267 175 V C 0.153 176.275 176.094 0.046 0.000 1.040 175 V CA -0.681 61.652 62.300 0.054 0.000 0.866 175 V CB 0.443 32.274 31.823 0.013 0.000 1.019 175 V HN 0.794 nan 8.190 nan 0.000 0.468 176 H N 2.941 121.997 119.070 -0.023 0.000 2.469 176 H HA 0.447 4.910 4.556 -0.155 0.000 0.342 176 H C 0.101 175.384 175.328 -0.075 0.000 1.115 176 H CA -0.356 55.661 56.048 -0.052 0.000 1.204 176 H CB 2.085 31.846 29.762 -0.002 0.000 1.492 176 H HN 0.606 nan 8.280 nan 0.000 0.499 177 S N 3.194 118.845 115.700 -0.081 0.000 2.576 177 S HA 0.004 4.381 4.470 -0.155 0.000 0.272 177 S C -0.349 174.284 174.600 0.055 0.000 1.352 177 S CA -0.304 57.805 58.200 -0.152 0.000 1.021 177 S CB 0.011 63.059 63.200 -0.254 0.000 0.887 177 S HN 0.454 nan 8.310 nan 0.000 0.542 178 Y N 0.149 120.515 120.300 0.111 0.000 2.357 178 Y HA 0.571 5.027 4.550 -0.156 0.000 0.340 178 Y C 0.762 176.715 175.900 0.089 0.000 1.260 178 Y CA -1.179 56.973 58.100 0.087 0.000 1.425 178 Y CB -0.626 37.861 38.460 0.044 0.000 1.326 178 Y HN 0.597 nan 8.280 nan 0.000 0.580 179 T N -2.100 112.638 114.554 0.307 0.000 2.888 179 T HA 0.306 4.563 4.350 -0.155 0.000 0.288 179 T C 0.287 175.070 174.700 0.139 0.000 1.063 179 T CA -1.114 61.108 62.100 0.204 0.000 1.010 179 T CB 1.113 70.049 68.868 0.113 0.000 1.214 179 T HN 0.590 nan 8.240 nan 0.000 0.533 180 N N 1.515 120.276 118.700 0.101 0.000 2.609 180 N HA -0.054 4.593 4.740 -0.155 0.000 0.190 180 N C 0.725 176.264 175.510 0.048 0.000 1.157 180 N CA 0.579 53.665 53.050 0.060 0.000 0.918 180 N CB -0.212 38.305 38.487 0.051 0.000 0.978 180 N HN 0.725 nan 8.380 nan 0.000 0.448 181 D N -1.215 119.225 120.400 0.067 0.000 2.342 181 D HA 0.013 4.560 4.640 -0.155 0.000 0.221 181 D C 0.475 176.883 176.300 0.180 0.000 1.101 181 D CA 0.082 54.138 54.000 0.093 0.000 0.837 181 D CB 0.209 41.064 40.800 0.092 0.000 0.938 181 D HN 0.192 nan 8.370 nan 0.000 0.508 182 Q N -0.323 119.540 119.800 0.105 0.000 2.527 182 Q HA 0.529 4.776 4.340 -0.155 0.000 0.220 182 Q C -0.218 175.816 176.000 0.056 0.000 1.014 182 Q CA -0.967 54.888 55.803 0.087 0.000 0.978 182 Q CB 1.359 30.110 28.738 0.021 0.000 1.245 182 Q HN -0.119 nan 8.270 nan 0.000 0.513 183 R N 0.628 121.138 120.500 0.016 0.000 2.778 183 R HA 0.281 4.528 4.340 -0.155 0.000 0.277 183 R C 0.430 176.689 176.300 -0.069 0.000 0.977 183 R CA -0.620 55.477 56.100 -0.005 0.000 0.950 183 R CB 0.881 31.196 30.300 0.025 0.000 1.165 183 R HN 0.506 nan 8.270 nan 0.000 0.474 184 L N 0.909 122.089 121.223 -0.071 0.000 2.131 184 L HA 0.263 4.510 4.340 -0.155 0.000 0.206 184 L C 0.089 176.918 176.870 -0.068 0.000 1.087 184 L CA 1.756 56.538 54.840 -0.098 0.000 0.767 184 L CB 0.175 42.187 42.059 -0.078 0.000 0.917 184 L HN 0.432 nan 8.230 nan 0.000 0.441 185 L N -1.202 119.997 121.223 -0.040 0.000 2.409 185 L HA 0.332 4.579 4.340 -0.155 0.000 0.255 185 L C -0.953 175.908 176.870 -0.015 0.000 1.027 185 L CA -1.333 53.491 54.840 -0.027 0.000 0.834 185 L CB 1.484 43.530 42.059 -0.021 0.000 1.426 185 L HN -0.238 nan 8.230 nan 0.000 0.411 186 D N 2.465 122.859 120.400 -0.010 0.000 2.570 186 D HA 0.279 4.826 4.640 -0.155 0.000 0.243 186 D C -0.591 175.711 176.300 0.004 0.000 1.171 186 D CA 0.668 54.666 54.000 -0.003 0.000 0.879 186 D CB 0.456 41.254 40.800 -0.003 0.000 1.143 186 D HN 0.028 nan 8.370 nan 0.000 0.511 187 L N 4.024 125.257 121.223 0.016 0.000 2.469 187 L HA 0.461 4.707 4.340 -0.155 0.000 0.256 187 L C -2.399 174.497 176.870 0.044 0.000 1.006 187 L CA -2.013 52.840 54.840 0.022 0.000 0.832 187 L CB 2.160 44.230 42.059 0.019 0.000 1.421 187 L HN 0.123 nan 8.230 nan 0.000 0.410 191 K N 0.418 120.967 120.400 0.248 0.000 2.103 191 K HA -0.072 4.155 4.320 -0.155 0.000 0.207 191 K C 0.242 176.949 176.600 0.179 0.000 1.048 191 K CA 1.237 57.624 56.287 0.168 0.000 0.930 191 K CB 0.010 32.578 32.500 0.114 0.000 0.716 191 K HN 0.343 nan 8.250 nan 0.000 0.444 192 D N 0.113 120.672 120.400 0.265 0.000 2.313 192 D HA 0.034 4.581 4.640 -0.155 0.000 0.239 192 D C 0.828 177.081 176.300 -0.079 0.000 1.142 192 D CA -0.045 53.948 54.000 -0.012 0.000 0.847 192 D CB 0.779 41.462 40.800 -0.194 0.000 1.082 192 D HN -0.022 nan 8.370 nan 0.000 0.480 193 L N 3.611 124.812 121.223 -0.037 0.000 2.353 193 L HA -0.114 4.133 4.340 -0.155 0.000 0.220 193 L C 2.252 179.083 176.870 -0.064 0.000 1.133 193 L CA 0.641 55.461 54.840 -0.034 0.000 0.798 193 L CB -0.048 42.001 42.059 -0.016 0.000 0.922 193 L HN 0.276 nan 8.230 nan 0.000 0.445 194 R N -0.036 120.406 120.500 -0.098 0.000 2.064 194 R HA 0.011 4.257 4.340 -0.155 0.000 0.221 194 R C 2.093 178.303 176.300 -0.150 0.000 1.136 194 R CA 0.497 56.539 56.100 -0.096 0.000 0.980 194 R CB -0.395 29.855 30.300 -0.084 0.000 0.876 194 R HN 0.274 nan 8.270 nan 0.000 0.437 195 R N 1.026 121.354 120.500 -0.286 0.000 2.293 195 R HA 0.022 4.269 4.340 -0.155 0.000 0.219 195 R C 1.870 177.971 176.300 -0.332 0.000 1.091 195 R CA 0.812 56.662 56.100 -0.417 0.000 1.004 195 R CB -0.174 29.670 30.300 -0.759 0.000 0.865 195 R HN 0.181 nan 8.270 nan 0.000 0.469 196 A N 1.027 123.722 122.820 -0.208 0.000 2.168 196 A HA -0.044 4.183 4.320 -0.155 0.000 0.215 196 A C 0.531 178.104 177.584 -0.017 0.000 1.152 196 A CA 0.655 52.678 52.037 -0.023 0.000 0.716 196 A CB 0.021 19.027 19.000 0.009 0.000 0.794 196 A HN 0.032 nan 8.150 nan 0.000 0.465 197 R N -0.807 119.666 120.500 -0.045 0.000 2.643 197 R HA 0.548 4.795 4.340 -0.155 0.000 0.272 197 R C 0.109 176.392 176.300 -0.029 0.000 0.995 197 R CA -0.057 56.026 56.100 -0.028 0.000 1.032 197 R CB 0.309 30.593 30.300 -0.027 0.000 1.126 197 R HN 0.145 nan 8.270 nan 0.000 0.505 198 A N 1.626 124.432 122.820 -0.023 0.000 2.515 198 A HA 0.114 4.341 4.320 -0.155 0.000 0.276 198 A C 1.491 179.056 177.584 -0.033 0.000 1.104 198 A CA 0.802 52.820 52.037 -0.032 0.000 0.822 198 A CB -0.508 18.479 19.000 -0.022 0.000 1.016 198 A HN 0.854 nan 8.150 nan 0.000 0.530 199 A N 3.126 125.904 122.820 -0.070 0.000 1.948 199 A HA 0.068 4.295 4.320 -0.155 0.000 0.220 199 A C 2.126 179.716 177.584 0.010 0.000 1.177 199 A CA 2.061 54.059 52.037 -0.065 0.000 0.636 199 A CB -0.390 18.479 19.000 -0.218 0.000 0.815 199 A HN 1.765 nan 8.150 nan 0.000 0.449 200 A N -0.673 122.123 122.820 -0.040 0.000 2.307 200 A HA 0.443 4.670 4.320 -0.155 0.000 0.218 200 A C 1.255 178.887 177.584 0.079 0.000 1.228 200 A CA 0.674 52.761 52.037 0.085 0.000 0.857 200 A CB -0.541 18.482 19.000 0.039 0.000 0.897 200 A HN 1.016 nan 8.150 nan 0.000 0.495 201 I N -5.042 115.556 120.570 0.046 0.000 3.817 201 I HA 0.436 4.513 4.170 -0.155 0.000 0.322 201 I C -0.747 175.389 176.117 0.032 0.000 1.512 201 I CA -0.541 60.781 61.300 0.036 0.000 1.066 201 I CB 0.136 38.147 38.000 0.017 0.000 1.336 201 I HN -0.063 nan 8.210 nan 0.000 0.539 202 N N 1.249 119.974 118.700 0.042 0.000 2.732 202 N HA 0.602 5.248 4.740 -0.155 0.000 0.259 202 N C -1.455 174.082 175.510 0.044 0.000 1.402 202 N CA -0.487 52.583 53.050 0.032 0.000 0.829 202 N CB 3.174 41.672 38.487 0.019 0.000 1.495 202 N HN 0.027 nan 8.380 nan 0.000 0.511 203 I N 1.693 122.281 120.570 0.031 0.000 2.389 203 I HA 0.437 4.513 4.170 -0.155 0.000 0.288 203 I C -0.579 175.550 176.117 0.020 0.000 0.999 203 I CA -0.449 60.869 61.300 0.031 0.000 1.129 203 I CB 1.386 39.400 38.000 0.023 0.000 1.288 203 I HN 0.282 nan 8.210 nan 0.000 0.444 204 I N 8.673 129.255 120.570 0.021 0.000 2.411 204 I HA 0.347 4.424 4.170 -0.155 0.000 0.284 204 I C -2.462 173.651 176.117 -0.007 0.000 1.012 204 I CA -1.930 59.371 61.300 0.001 0.000 1.119 204 I CB 1.798 39.794 38.000 -0.008 0.000 1.261 204 I HN 0.228 nan 8.210 nan 0.000 0.448 205 P HA 0.221 nan 4.420 nan 0.000 0.281 205 P C -0.576 176.705 177.300 -0.032 0.000 1.252 205 P CA -0.188 62.903 63.100 -0.016 0.000 0.778 205 P CB 1.183 32.874 31.700 -0.015 0.000 0.895 206 T N 0.855 115.387 114.554 -0.035 0.000 2.900 206 T HA 0.539 4.796 4.350 -0.155 0.000 0.303 206 T C -0.520 174.153 174.700 -0.045 0.000 1.142 206 T CA -0.482 61.588 62.100 -0.050 0.000 1.007 206 T CB 0.834 69.663 68.868 -0.065 0.000 1.156 206 T HN 0.408 nan 8.240 nan 0.000 0.490 207 T N 0.611 115.137 114.554 -0.046 0.000 2.882 207 T HA 0.631 4.887 4.350 -0.155 0.000 0.287 207 T C -0.016 174.653 174.700 -0.051 0.000 1.014 207 T CA -0.355 61.718 62.100 -0.045 0.000 1.049 207 T CB 1.264 70.109 68.868 -0.039 0.000 1.001 207 T HN 0.725 nan 8.240 nan 0.000 0.525 208 T N -0.085 114.434 114.554 -0.057 0.000 2.982 208 T HA 0.585 4.842 4.350 -0.155 0.000 0.321 208 T C 0.678 175.332 174.700 -0.076 0.000 1.229 208 T CA -0.140 61.922 62.100 -0.063 0.000 1.044 208 T CB 1.121 69.952 68.868 -0.062 0.000 1.184 208 T HN 0.960 nan 8.240 nan 0.000 0.477 209 G N 1.363 110.122 108.800 -0.067 0.000 3.337 209 G HA2 0.448 4.314 3.960 -0.155 0.000 0.246 209 G HA3 0.448 4.314 3.960 -0.155 0.000 0.246 209 G C 1.447 176.295 174.900 -0.086 0.000 1.131 209 G CA 0.568 45.624 45.100 -0.073 0.000 0.773 209 G HN 0.972 nan 8.290 nan 0.000 0.544 210 A N 1.134 123.899 122.820 -0.093 0.000 1.948 210 A HA 0.137 4.364 4.320 -0.155 0.000 0.220 210 A C 2.710 180.205 177.584 -0.149 0.000 1.177 210 A CA 2.322 54.307 52.037 -0.086 0.000 0.636 210 A CB -0.545 18.416 19.000 -0.065 0.000 0.815 210 A HN 0.678 nan 8.150 nan 0.000 0.449 211 A N -0.080 122.546 122.820 -0.325 0.000 1.832 211 A HA -0.143 4.084 4.320 -0.155 0.000 0.214 211 A C 2.073 179.474 177.584 -0.305 0.000 1.200 211 A CA 1.727 53.340 52.037 -0.708 0.000 0.610 211 A CB -0.582 17.756 19.000 -1.103 0.000 0.842 211 A HN 0.509 nan 8.150 nan 0.000 0.444 212 K N -0.108 120.177 120.400 -0.192 0.000 2.127 212 K HA -0.171 4.055 4.320 -0.155 0.000 0.208 212 K C 2.143 178.745 176.600 0.004 0.000 1.047 212 K CA 1.245 57.503 56.287 -0.049 0.000 0.927 212 K CB -0.401 32.073 32.500 -0.044 0.000 0.716 212 K HN 0.466 nan 8.250 nan 0.000 0.450 213 A N 1.072 123.885 122.820 -0.012 0.000 2.019 213 A HA -0.132 4.095 4.320 -0.155 0.000 0.219 213 A C 2.087 179.703 177.584 0.053 0.000 1.164 213 A CA 1.823 53.870 52.037 0.017 0.000 0.644 213 A CB -0.803 18.201 19.000 0.006 0.000 0.805 213 A HN 0.292 nan 8.150 nan 0.000 0.449 214 T N 0.340 114.952 114.554 0.096 0.000 2.929 214 T HA 0.030 4.287 4.350 -0.155 0.000 0.271 214 T C 1.951 176.726 174.700 0.125 0.000 1.085 214 T CA 1.098 63.288 62.100 0.149 0.000 1.125 214 T CB -0.298 68.751 68.868 0.302 0.000 0.874 214 T HN 0.586 nan 8.240 nan 0.000 0.494 215 A N 1.103 123.995 122.820 0.120 0.000 2.121 215 A HA 0.151 4.377 4.320 -0.155 0.000 0.218 215 A C 2.157 179.774 177.584 0.055 0.000 1.154 215 A CA 0.724 52.814 52.037 0.088 0.000 0.679 215 A CB -0.642 18.408 19.000 0.083 0.000 0.795 215 A HN 0.515 nan 8.150 nan 0.000 0.458 216 L N -0.453 120.799 121.223 0.048 0.000 2.209 216 L HA -0.060 4.187 4.340 -0.155 0.000 0.207 216 L C 2.370 179.259 176.870 0.031 0.000 1.094 216 L CA 1.188 56.048 54.840 0.033 0.000 0.790 216 L CB -0.390 41.685 42.059 0.026 0.000 0.932 216 L HN 0.411 nan 8.230 nan 0.000 0.447 217 V N -3.461 116.476 119.914 0.039 0.000 3.174 217 V HA 0.121 4.148 4.120 -0.155 0.000 0.254 217 V C 0.944 177.059 176.094 0.034 0.000 1.120 217 V CA 0.244 62.565 62.300 0.035 0.000 1.114 217 V CB -0.004 31.843 31.823 0.040 0.000 0.756 217 V HN 0.207 nan 8.190 nan 0.000 0.467 218 L N 1.247 122.493 121.223 0.038 0.000 2.433 218 L HA 0.459 4.706 4.340 -0.155 0.000 0.256 218 L C -1.911 174.977 176.870 0.031 0.000 1.063 218 L CA -1.443 53.413 54.840 0.027 0.000 0.922 218 L CB 1.810 43.880 42.059 0.019 0.000 1.238 218 L HN 0.023 nan 8.230 nan 0.000 0.466 219 P HA -0.186 nan 4.420 nan 0.000 0.218 219 P C 1.340 178.653 177.300 0.023 0.000 1.146 219 P CA 1.151 64.266 63.100 0.025 0.000 0.813 219 P CB 0.168 31.879 31.700 0.018 0.000 0.778 220 S N -1.070 114.638 115.700 0.014 0.000 2.507 220 S HA -0.027 4.350 4.470 -0.155 0.000 0.235 220 S C 1.531 176.139 174.600 0.013 0.000 0.988 220 S CA 0.741 58.946 58.200 0.008 0.000 0.944 220 S CB -1.085 62.113 63.200 -0.004 0.000 0.762 220 S HN 0.181 nan 8.310 nan 0.000 0.526 221 L N 0.158 121.399 121.223 0.029 0.000 2.607 221 L HA 0.293 4.539 4.340 -0.155 0.000 0.228 221 L C 0.697 177.623 176.870 0.092 0.000 1.123 221 L CA -0.262 54.612 54.840 0.056 0.000 0.890 221 L CB -0.213 41.890 42.059 0.072 0.000 1.103 221 L HN 0.093 nan 8.230 nan 0.000 0.468 222 K N 1.578 122.016 120.400 0.064 0.000 2.402 222 K HA 0.150 4.377 4.320 -0.155 0.000 0.279 222 K C 1.126 177.758 176.600 0.053 0.000 1.082 222 K CA 1.067 57.388 56.287 0.057 0.000 1.080 222 K CB -0.165 32.358 32.500 0.038 0.000 0.899 222 K HN 0.266 nan 8.250 nan 0.000 0.469 223 G N 4.198 113.033 108.800 0.058 0.000 2.179 223 G HA2 -0.307 3.560 3.960 -0.155 0.000 0.260 223 G HA3 -0.307 3.560 3.960 -0.155 0.000 0.260 223 G C 0.630 175.566 174.900 0.061 0.000 0.977 223 G CA 0.473 45.601 45.100 0.048 0.000 0.641 223 G HN 0.654 nan 8.290 nan 0.000 0.533 224 R N -1.317 119.238 120.500 0.092 0.000 2.565 224 R HA 0.445 4.692 4.340 -0.155 0.000 0.347 224 R C -0.497 175.924 176.300 0.203 0.000 1.010 224 R CA -0.136 56.027 56.100 0.104 0.000 1.126 224 R CB 0.803 31.141 30.300 0.063 0.000 1.331 224 R HN 0.288 nan 8.270 nan 0.000 0.552 225 F N 0.530 120.477 119.950 -0.004 0.000 2.596 225 F HA 0.481 4.914 4.527 -0.156 0.000 0.311 225 F C -1.494 174.301 175.800 -0.008 0.000 1.116 225 F CA -1.558 56.437 58.000 -0.007 0.000 0.957 225 F CB 1.933 40.929 39.000 -0.006 0.000 1.250 225 F HN -0.181 nan 8.300 nan 0.000 0.444 226 D N 1.492 121.771 120.400 -0.203 0.000 2.692 226 D HA 0.763 5.310 4.640 -0.155 0.000 0.303 226 D C -0.805 175.309 176.300 -0.310 0.000 1.278 226 D CA 0.368 54.202 54.000 -0.277 0.000 0.852 226 D CB 2.296 43.036 40.800 -0.099 0.000 1.375 226 D HN 0.947 nan 8.370 nan 0.000 0.453 227 G N -0.703 107.966 108.800 -0.219 0.000 2.490 227 G HA2 0.560 4.427 3.960 -0.155 0.000 0.308 227 G HA3 0.560 4.427 3.960 -0.155 0.000 0.308 227 G C -1.696 173.142 174.900 -0.103 0.000 1.286 227 G CA -0.271 44.731 45.100 -0.163 0.000 0.825 227 G HN 0.521 nan 8.290 nan 0.000 0.479 228 M N -0.903 118.653 119.600 -0.072 0.000 2.813 228 M HA 0.856 5.243 4.480 -0.155 0.000 0.270 228 M C -1.346 174.939 176.300 -0.024 0.000 1.267 228 M CA -0.218 55.055 55.300 -0.045 0.000 0.822 228 M CB 1.993 34.574 32.600 -0.031 0.000 1.671 228 M HN 1.822 nan 8.290 nan 0.000 0.468 229 A N 1.479 124.291 122.820 -0.014 0.000 2.539 229 A HA 0.889 5.116 4.320 -0.155 0.000 0.296 229 A C -2.133 175.458 177.584 0.013 0.000 1.073 229 A CA -0.633 51.411 52.037 0.011 0.000 0.700 229 A CB 1.470 20.468 19.000 -0.004 0.000 1.296 229 A HN 0.775 nan 8.150 nan 0.000 0.405 230 L N 2.415 123.661 121.223 0.038 0.000 2.376 230 L HA 0.512 4.759 4.340 -0.155 0.000 0.275 230 L C -0.298 176.606 176.870 0.057 0.000 0.987 230 L CA -0.868 53.992 54.840 0.033 0.000 0.828 230 L CB 1.749 43.826 42.059 0.030 0.000 1.249 230 L HN 0.670 nan 8.230 nan 0.000 0.409 231 R N 2.771 123.301 120.500 0.049 0.000 2.349 231 R HA 0.668 4.915 4.340 -0.155 0.000 0.299 231 R C -0.491 175.857 176.300 0.080 0.000 1.027 231 R CA -0.451 55.698 56.100 0.080 0.000 0.958 231 R CB 2.002 32.344 30.300 0.069 0.000 1.047 231 R HN 0.477 nan 8.270 nan 0.000 0.468 232 V N -0.323 119.639 119.914 0.079 0.000 3.141 232 V HA 0.513 4.540 4.120 -0.155 0.000 0.312 232 V C -2.448 173.683 176.094 0.063 0.000 1.157 232 V CA -2.716 59.621 62.300 0.063 0.000 1.041 232 V CB 2.295 34.133 31.823 0.025 0.000 1.071 232 V HN 0.441 nan 8.190 nan 0.000 0.441 233 P HA 0.137 nan 4.420 nan 0.000 0.248 233 P C -0.226 177.036 177.300 -0.063 0.000 1.553 233 P CA 0.865 64.047 63.100 0.136 0.000 0.901 233 P CB -0.905 30.871 31.700 0.126 0.000 1.816 234 T N -4.552 109.754 114.554 -0.414 0.000 2.909 234 T HA 0.633 4.890 4.350 -0.155 0.000 0.299 234 T C 1.029 175.203 174.700 -0.877 0.000 1.073 234 T CA -0.655 61.186 62.100 -0.431 0.000 0.999 234 T CB 2.105 70.837 68.868 -0.226 0.000 1.098 234 T HN -0.097 nan 8.240 nan 0.000 0.477 235 A N 1.571 124.065 122.820 -0.543 0.000 1.898 235 A HA 0.382 4.609 4.320 -0.155 0.000 0.216 235 A C 1.311 178.750 177.584 -0.240 0.000 1.181 235 A CA 1.496 53.312 52.037 -0.368 0.000 0.620 235 A CB -0.579 18.360 19.000 -0.102 0.000 0.819 235 A HN 1.103 nan 8.150 nan 0.000 0.442 236 T N -2.690 111.739 114.554 -0.208 0.000 2.889 236 T HA 0.542 4.799 4.350 -0.155 0.000 0.315 236 T C -0.725 173.886 174.700 -0.148 0.000 1.291 236 T CA 0.653 62.674 62.100 -0.132 0.000 1.028 236 T CB 1.255 70.092 68.868 -0.052 0.000 1.235 236 T HN 2.013 nan 8.240 nan 0.000 0.491 237 G N 2.161 110.859 108.800 -0.170 0.000 3.055 237 G HA2 0.343 4.210 3.960 -0.155 0.000 0.685 237 G HA3 0.343 4.210 3.960 -0.155 0.000 0.685 237 G C -0.712 174.009 174.900 -0.297 0.000 1.212 237 G CA -0.130 44.863 45.100 -0.178 0.000 0.822 237 G HN 0.971 nan 8.290 nan 0.000 0.610 238 S N 0.348 115.771 115.700 -0.462 0.000 2.806 238 S HA 0.897 5.274 4.470 -0.155 0.000 0.306 238 S C -0.510 173.906 174.600 -0.308 0.000 1.167 238 S CA -0.609 57.243 58.200 -0.580 0.000 0.847 238 S CB 2.268 64.718 63.200 -1.250 0.000 1.216 238 S HN 1.499 nan 8.310 nan 0.000 0.532 239 I N 0.819 121.264 120.570 -0.209 0.000 2.743 239 I HA 0.411 4.488 4.170 -0.155 0.000 0.292 239 I C -1.544 174.633 176.117 0.100 0.000 1.343 239 I CA -0.143 61.100 61.300 -0.096 0.000 1.038 239 I CB 2.047 39.701 38.000 -0.577 0.000 1.311 239 I HN 0.574 nan 8.210 nan 0.000 0.426 240 S N 4.741 120.558 115.700 0.196 0.000 2.462 240 S HA 0.320 4.696 4.470 -0.155 0.000 0.294 240 S C -0.843 173.747 174.600 -0.018 0.000 1.144 240 S CA -0.374 57.906 58.200 0.134 0.000 1.088 240 S CB 1.154 64.436 63.200 0.137 0.000 1.009 240 S HN 0.564 nan 8.310 nan 0.000 0.484 241 D N 3.206 123.536 120.400 -0.116 0.000 2.477 241 D HA 0.340 4.887 4.640 -0.155 0.000 0.239 241 D C -0.730 175.395 176.300 -0.292 0.000 1.102 241 D CA -0.414 53.319 54.000 -0.444 0.000 0.901 241 D CB 0.061 40.689 40.800 -0.286 0.000 1.026 241 D HN 0.338 nan 8.370 nan 0.000 0.515 242 I N 2.392 122.803 120.570 -0.266 0.000 2.342 242 I HA 0.228 4.304 4.170 -0.155 0.000 0.291 242 I C 0.323 176.353 176.117 -0.145 0.000 1.010 242 I CA -0.198 61.041 61.300 -0.103 0.000 1.308 242 I CB 1.667 39.640 38.000 -0.045 0.000 1.400 242 I HN 0.148 nan 8.210 nan 0.000 0.488 243 T N 6.156 120.667 114.554 -0.072 0.000 2.788 243 T HA 0.655 4.912 4.350 -0.155 0.000 0.296 243 T C -0.130 174.547 174.700 -0.037 0.000 1.009 243 T CA -0.551 61.504 62.100 -0.074 0.000 0.949 243 T CB 1.101 69.934 68.868 -0.058 0.000 0.946 243 T HN 0.655 nan 8.240 nan 0.000 0.453 244 A N 3.109 125.894 122.820 -0.059 0.000 2.337 244 A HA 0.855 5.082 4.320 -0.155 0.000 0.331 244 A C -0.847 176.707 177.584 -0.051 0.000 1.137 244 A CA -0.782 51.218 52.037 -0.060 0.000 0.807 244 A CB 0.999 19.945 19.000 -0.089 0.000 1.250 244 A HN 0.722 nan 8.150 nan 0.000 0.468 245 L N 2.691 123.890 121.223 -0.040 0.000 2.295 245 L HA 0.552 4.798 4.340 -0.155 0.000 0.281 245 L C -0.718 176.133 176.870 -0.032 0.000 1.018 245 L CA -0.035 54.786 54.840 -0.032 0.000 0.841 245 L CB 0.330 42.378 42.059 -0.018 0.000 1.218 245 L HN 0.679 nan 8.230 nan 0.000 0.424 246 L N 3.761 124.962 121.223 -0.037 0.000 2.472 246 L HA 0.457 4.704 4.340 -0.155 0.000 0.256 246 L C 1.132 178.000 176.870 -0.002 0.000 1.111 246 L CA -0.654 54.177 54.840 -0.016 0.000 0.800 246 L CB 0.402 42.446 42.059 -0.026 0.000 1.286 246 L HN 0.501 nan 8.230 nan 0.000 0.479 247 K N -0.337 120.078 120.400 0.025 0.000 2.361 247 K HA 0.098 4.325 4.320 -0.155 0.000 0.196 247 K C -0.102 176.514 176.600 0.026 0.000 1.039 247 K CA 0.453 56.755 56.287 0.025 0.000 1.001 247 K CB 0.263 32.782 32.500 0.032 0.000 0.795 247 K HN 0.464 nan 8.250 nan 0.000 0.495 248 R N 0.586 121.106 120.500 0.032 0.000 2.854 248 R HA 0.365 4.612 4.340 -0.155 0.000 0.271 248 R C -0.959 175.326 176.300 -0.025 0.000 0.994 248 R CA -0.867 55.246 56.100 0.023 0.000 0.945 248 R CB 1.039 31.379 30.300 0.067 0.000 1.194 248 R HN -0.110 nan 8.270 nan 0.000 0.476 249 E N 1.120 121.304 120.200 -0.028 0.000 2.354 249 E HA 0.275 4.531 4.350 -0.155 0.000 0.269 249 E C -0.043 176.504 176.600 -0.089 0.000 1.036 249 E CA -0.501 55.866 56.400 -0.055 0.000 0.876 249 E CB 1.503 31.183 29.700 -0.033 0.000 1.009 249 E HN 0.438 nan 8.360 nan 0.000 0.416 250 V N -0.860 118.965 119.914 -0.149 0.000 3.167 250 V HA 0.674 4.700 4.120 -0.155 0.000 0.310 250 V C -0.273 175.734 176.094 -0.145 0.000 1.207 250 V CA -1.062 61.116 62.300 -0.203 0.000 1.059 250 V CB 1.805 33.324 31.823 -0.506 0.000 1.079 250 V HN 0.770 nan 8.190 nan 0.000 0.446 251 T N -1.652 112.830 114.554 -0.119 0.000 2.885 251 T HA 0.766 5.022 4.350 -0.155 0.000 0.285 251 T C 1.135 175.794 174.700 -0.069 0.000 1.019 251 T CA 0.027 62.086 62.100 -0.069 0.000 1.010 251 T CB 1.629 70.481 68.868 -0.027 0.000 1.022 251 T HN 1.700 nan 8.240 nan 0.000 0.466 252 A N 1.773 124.571 122.820 -0.037 0.000 1.896 252 A HA -0.218 4.009 4.320 -0.155 0.000 0.220 252 A C 2.061 179.661 177.584 0.025 0.000 1.206 252 A CA 2.364 54.396 52.037 -0.007 0.000 0.647 252 A CB -1.290 17.721 19.000 0.018 0.000 0.828 252 A HN 0.943 nan 8.150 nan 0.000 0.455 253 E N -0.470 119.751 120.200 0.035 0.000 2.171 253 E HA -0.192 4.065 4.350 -0.155 0.000 0.197 253 E C 1.934 178.575 176.600 0.068 0.000 0.997 253 E CA 1.538 57.973 56.400 0.058 0.000 0.810 253 E CB -0.211 29.516 29.700 0.045 0.000 0.738 253 E HN 0.813 nan 8.360 nan 0.000 0.467 254 E N -0.335 119.894 120.200 0.048 0.000 2.047 254 E HA -0.128 4.128 4.350 -0.155 0.000 0.191 254 E C 2.000 178.716 176.600 0.194 0.000 0.987 254 E CA 1.033 57.492 56.400 0.099 0.000 0.799 254 E CB 0.130 29.857 29.700 0.045 0.000 0.752 254 E HN 0.056 nan 8.360 nan 0.000 0.449 255 V N 1.587 121.532 119.914 0.051 0.000 2.343 255 V HA -0.313 3.714 4.120 -0.155 0.000 0.247 255 V C 1.711 177.934 176.094 0.214 0.000 1.051 255 V CA 2.144 64.531 62.300 0.144 0.000 1.036 255 V CB -0.695 31.104 31.823 -0.040 0.000 0.654 255 V HN 0.319 nan 8.190 nan 0.000 0.451 256 N N 0.372 119.172 118.700 0.167 0.000 2.104 256 N HA -0.169 4.478 4.740 -0.155 0.000 0.190 256 N C 1.947 177.504 175.510 0.078 0.000 1.024 256 N CA 1.211 54.394 53.050 0.220 0.000 0.853 256 N CB -0.346 38.325 38.487 0.306 0.000 1.008 256 N HN 0.493 nan 8.380 nan 0.000 0.424 257 A N 1.237 124.087 122.820 0.051 0.000 1.940 257 A HA -0.105 4.122 4.320 -0.155 0.000 0.219 257 A C 2.329 179.883 177.584 -0.049 0.000 1.176 257 A CA 1.775 53.789 52.037 -0.038 0.000 0.631 257 A CB -0.866 18.143 19.000 0.015 0.000 0.814 257 A HN 0.370 nan 8.150 nan 0.000 0.446 258 A N -0.079 122.769 122.820 0.046 0.000 1.845 258 A HA -0.080 4.146 4.320 -0.155 0.000 0.215 258 A C 2.191 179.755 177.584 -0.032 0.000 1.195 258 A CA 1.572 53.600 52.037 -0.014 0.000 0.616 258 A CB -0.734 18.276 19.000 0.017 0.000 0.832 258 A HN 0.479 nan 8.150 nan 0.000 0.443 259 L N -0.484 120.758 121.223 0.031 0.000 1.989 259 L HA -0.250 3.997 4.340 -0.155 0.000 0.211 259 L C 2.692 179.531 176.870 -0.052 0.000 1.071 259 L CA 2.159 57.031 54.840 0.054 0.000 0.749 259 L CB -0.531 41.642 42.059 0.191 0.000 0.890 259 L HN 0.521 nan 8.230 nan 0.000 0.431 260 K N 0.322 120.533 120.400 -0.315 0.000 2.152 260 K HA -0.205 4.022 4.320 -0.155 0.000 0.206 260 K C 2.018 178.453 176.600 -0.274 0.000 1.048 260 K CA 1.395 57.307 56.287 -0.626 0.000 0.933 260 K CB -0.033 31.775 32.500 -1.154 0.000 0.721 260 K HN 0.308 nan 8.250 nan 0.000 0.447 261 A N 0.826 123.537 122.820 -0.182 0.000 1.898 261 A HA 0.063 4.290 4.320 -0.155 0.000 0.214 261 A C 2.307 179.850 177.584 -0.068 0.000 1.183 261 A CA 1.301 53.272 52.037 -0.110 0.000 0.622 261 A CB -0.642 18.301 19.000 -0.095 0.000 0.824 261 A HN 0.445 nan 8.150 nan 0.000 0.444 262 A N 0.256 123.042 122.820 -0.057 0.000 1.865 262 A HA 0.113 4.340 4.320 -0.155 0.000 0.217 262 A C 2.509 180.088 177.584 -0.008 0.000 1.191 262 A CA 2.235 54.255 52.037 -0.027 0.000 0.623 262 A CB -1.194 17.797 19.000 -0.016 0.000 0.826 262 A HN 1.151 nan 8.150 nan 0.000 0.444 263 A N -0.273 122.545 122.820 -0.004 0.000 1.986 263 A HA -0.205 4.022 4.320 -0.155 0.000 0.220 263 A C 1.721 179.315 177.584 0.016 0.000 1.171 263 A CA 1.826 53.875 52.037 0.020 0.000 0.640 263 A CB -0.471 18.562 19.000 0.055 0.000 0.811 263 A HN 0.695 nan 8.150 nan 0.000 0.451 264 E N -1.503 118.692 120.200 -0.009 0.000 2.481 264 E HA 0.273 4.530 4.350 -0.155 0.000 0.198 264 E C 1.200 177.802 176.600 0.003 0.000 1.027 264 E CA 0.160 56.561 56.400 0.002 0.000 0.900 264 E CB 0.487 30.178 29.700 -0.014 0.000 0.993 264 E HN 0.550 nan 8.360 nan 0.000 0.482 265 G N 1.763 110.563 108.800 0.000 0.000 2.665 265 G HA2 0.049 3.916 3.960 -0.155 0.000 0.204 265 G HA3 0.049 3.916 3.960 -0.155 0.000 0.204 265 G C -1.417 173.489 174.900 0.011 0.000 1.883 265 G CA -0.218 44.883 45.100 0.001 0.000 0.734 265 G HN -0.046 nan 8.290 nan 0.000 0.811 266 P HA 0.058 nan 4.420 nan 0.000 0.225 266 P C 0.995 178.310 177.300 0.026 0.000 1.148 266 P CA 0.894 64.005 63.100 0.018 0.000 0.779 266 P CB 0.275 31.982 31.700 0.012 0.000 0.780 267 L N -1.091 120.147 121.223 0.025 0.000 2.910 267 L HA 0.243 4.490 4.340 -0.155 0.000 0.252 267 L C 1.116 178.018 176.870 0.053 0.000 1.195 267 L CA -0.469 54.391 54.840 0.033 0.000 1.003 267 L CB 0.017 42.096 42.059 0.033 0.000 1.328 267 L HN -0.118 nan 8.230 nan 0.000 0.540 268 K N 0.620 121.050 120.400 0.050 0.000 2.451 268 K HA 0.187 4.414 4.320 -0.155 0.000 0.280 268 K C 1.216 177.868 176.600 0.087 0.000 1.020 268 K CA 1.130 57.463 56.287 0.076 0.000 1.008 268 K CB 0.512 33.045 32.500 0.056 0.000 0.917 268 K HN 0.251 nan 8.250 nan 0.000 0.478 269 G N 3.654 112.554 108.800 0.167 0.000 2.268 269 G HA2 -0.241 3.626 3.960 -0.155 0.000 0.240 269 G HA3 -0.241 3.626 3.960 -0.155 0.000 0.240 269 G C 0.597 175.571 174.900 0.124 0.000 1.010 269 G CA 0.247 45.406 45.100 0.097 0.000 0.618 269 G HN 0.526 nan 8.290 nan 0.000 0.516 270 I N -0.237 120.432 120.570 0.165 0.000 2.685 270 I HA 0.451 4.528 4.170 -0.155 0.000 0.251 270 I C 1.202 177.456 176.117 0.228 0.000 1.102 270 I CA 0.252 61.633 61.300 0.136 0.000 1.442 270 I CB -0.903 37.123 38.000 0.043 0.000 1.194 270 I HN 0.288 nan 8.210 nan 0.000 0.448 271 L N 0.679 122.002 121.223 0.167 0.000 2.331 271 L HA 0.754 5.001 4.340 -0.155 0.000 0.275 271 L C -0.355 176.481 176.870 -0.056 0.000 1.022 271 L CA -0.232 54.659 54.840 0.085 0.000 0.812 271 L CB 1.470 43.568 42.059 0.066 0.000 1.257 271 L HN 0.179 nan 8.230 nan 0.000 0.435 272 A N 3.289 126.019 122.820 -0.149 0.000 2.527 272 A HA 0.711 4.938 4.320 -0.155 0.000 0.293 272 A C -2.116 175.468 177.584 -0.000 0.000 1.117 272 A CA -0.440 51.426 52.037 -0.285 0.000 0.723 272 A CB 1.241 19.781 19.000 -0.767 0.000 1.313 272 A HN 0.741 nan 8.150 nan 0.000 0.411 273 Y N 0.111 120.359 120.300 -0.087 0.000 2.433 273 Y HA 0.674 5.130 4.550 -0.157 0.000 0.337 273 Y C -0.411 175.489 175.900 -0.000 0.000 1.026 273 Y CA -0.059 58.036 58.100 -0.009 0.000 1.037 273 Y CB 2.112 40.574 38.460 0.003 0.000 1.245 273 Y HN 0.905 nan 8.280 nan 0.000 0.443 274 T N 3.811 118.050 114.554 -0.525 0.000 2.896 274 T HA 0.369 4.625 4.350 -0.155 0.000 0.297 274 T C -0.352 174.061 174.700 -0.477 0.000 1.108 274 T CA -0.393 61.499 62.100 -0.346 0.000 1.004 274 T CB 1.864 70.646 68.868 -0.142 0.000 1.159 274 T HN 0.886 nan 8.240 nan 0.000 0.499 275 E N 0.690 120.751 120.200 -0.231 0.000 2.562 275 E HA 0.173 4.430 4.350 -0.155 0.000 0.214 275 E C -0.706 175.855 176.600 -0.065 0.000 0.979 275 E CA -0.234 56.084 56.400 -0.136 0.000 1.002 275 E CB 0.544 30.228 29.700 -0.026 0.000 1.048 275 E HN 0.584 nan 8.360 nan 0.000 0.488 276 D N 1.551 121.915 120.400 -0.060 0.000 2.344 276 D HA 0.031 4.578 4.640 -0.155 0.000 0.244 276 D C -0.079 176.197 176.300 -0.039 0.000 1.134 276 D CA 0.240 54.215 54.000 -0.042 0.000 0.930 276 D CB 0.642 41.415 40.800 -0.044 0.000 1.175 276 D HN -0.048 nan 8.370 nan 0.000 0.437 277 E N 1.180 121.362 120.200 -0.031 0.000 1.964 277 E HA 0.199 4.455 4.350 -0.155 0.000 0.264 277 E C -0.054 176.526 176.600 -0.034 0.000 1.120 277 E CA -0.226 56.161 56.400 -0.022 0.000 1.061 277 E CB -0.069 29.621 29.700 -0.018 0.000 1.190 277 E HN 0.408 nan 8.360 nan 0.000 0.459 278 I N -0.855 119.687 120.570 -0.047 0.000 2.677 278 I HA 0.512 4.589 4.170 -0.155 0.000 0.305 278 I C 0.300 176.344 176.117 -0.123 0.000 0.988 278 I CA -0.979 60.247 61.300 -0.123 0.000 1.260 278 I CB 1.120 38.984 38.000 -0.227 0.000 1.410 278 I HN -0.023 nan 8.210 nan 0.000 0.523 279 V N 2.740 122.526 119.914 -0.214 0.000 3.181 279 V HA 0.401 4.428 4.120 -0.155 0.000 0.314 279 V C 0.978 176.776 176.094 -0.493 0.000 1.173 279 V CA -0.780 61.408 62.300 -0.187 0.000 1.052 279 V CB 1.402 33.186 31.823 -0.065 0.000 1.123 279 V HN 0.969 nan 8.190 nan 0.000 0.454 280 L N 0.903 121.897 121.223 -0.381 0.000 1.976 280 L HA -0.212 4.035 4.340 -0.155 0.000 0.223 280 L C 2.608 179.272 176.870 -0.342 0.000 1.081 280 L CA 2.448 57.048 54.840 -0.401 0.000 0.784 280 L CB -0.925 41.098 42.059 -0.060 0.000 0.896 280 L HN 0.909 nan 8.230 nan 0.000 0.438 281 Q N -0.377 119.295 119.800 -0.214 0.000 2.325 281 Q HA -0.228 4.019 4.340 -0.155 0.000 0.211 281 Q C 1.770 177.652 176.000 -0.196 0.000 0.988 281 Q CA 1.700 57.398 55.803 -0.175 0.000 0.887 281 Q CB -0.695 27.969 28.738 -0.124 0.000 0.915 281 Q HN 0.685 nan 8.270 nan 0.000 0.440 282 D N -0.262 119.980 120.400 -0.264 0.000 2.323 282 D HA -0.028 4.519 4.640 -0.155 0.000 0.209 282 D C 1.549 177.699 176.300 -0.248 0.000 0.973 282 D CA 0.359 54.216 54.000 -0.239 0.000 0.874 282 D CB 0.175 40.822 40.800 -0.254 0.000 0.930 282 D HN 0.449 nan 8.370 nan 0.000 0.521 283 I N -2.447 117.928 120.570 -0.325 0.000 4.018 283 I HA 0.142 4.219 4.170 -0.155 0.000 0.337 283 I C 0.313 176.370 176.117 -0.100 0.000 1.327 283 I CA -0.362 60.798 61.300 -0.234 0.000 1.100 283 I CB 0.196 37.980 38.000 -0.360 0.000 1.025 283 I HN -0.389 nan 8.210 nan 0.000 0.396 284 V N 3.215 123.063 119.914 -0.111 0.000 2.572 284 V HA 0.096 4.123 4.120 -0.155 0.000 0.291 284 V C 1.099 177.180 176.094 -0.023 0.000 1.039 284 V CA 0.228 62.500 62.300 -0.047 0.000 1.055 284 V CB 0.845 32.599 31.823 -0.114 0.000 0.969 284 V HN 0.730 nan 8.190 nan 0.000 0.482 285 M N 2.487 122.124 119.600 0.060 0.000 2.939 285 M HA -0.177 4.209 4.480 -0.155 0.000 0.202 285 M C -0.045 176.192 176.300 -0.106 0.000 0.592 285 M CA 0.899 56.048 55.300 -0.251 0.000 0.749 285 M CB -0.787 31.538 32.600 -0.460 0.000 2.692 285 M HN 0.865 nan 8.290 nan 0.000 0.382 286 D N 0.930 121.397 120.400 0.113 0.000 2.264 286 D HA 0.273 4.819 4.640 -0.155 0.000 0.250 286 D C -1.190 175.302 176.300 0.319 0.000 1.113 286 D CA -1.354 52.754 54.000 0.180 0.000 0.871 286 D CB 1.017 41.913 40.800 0.159 0.000 1.167 286 D HN 0.147 nan 8.370 nan 0.000 0.447 287 P HA -0.013 nan 4.420 nan 0.000 0.245 287 P C -0.492 176.770 177.300 -0.063 0.000 1.212 287 P CA 0.226 63.377 63.100 0.085 0.000 0.774 287 P CB 0.115 31.797 31.700 -0.030 0.000 0.999 288 H N -0.757 118.388 119.070 0.125 0.000 2.547 288 H HA 0.246 4.712 4.556 -0.149 0.000 0.362 288 H C 1.637 177.040 175.328 0.124 0.000 1.181 288 H CA 0.129 56.237 56.048 0.100 0.000 1.376 288 H CB 0.900 30.727 29.762 0.108 0.000 1.488 288 H HN -0.173 nan 8.280 nan 0.000 0.583 289 S N -0.075 115.766 115.700 0.234 0.000 2.414 289 S HA 0.032 4.409 4.470 -0.155 0.000 0.227 289 S C 0.254 174.965 174.600 0.185 0.000 1.022 289 S CA 0.520 58.820 58.200 0.167 0.000 0.958 289 S CB 0.358 63.608 63.200 0.084 0.000 0.797 289 S HN 0.451 nan 8.310 nan 0.000 0.493 290 S N -0.002 115.821 115.700 0.205 0.000 2.546 290 S HA 0.619 4.996 4.470 -0.155 0.000 0.272 290 S C -1.277 173.428 174.600 0.175 0.000 1.140 290 S CA -0.605 57.708 58.200 0.188 0.000 0.920 290 S CB 1.357 64.626 63.200 0.115 0.000 1.083 290 S HN 0.163 nan 8.310 nan 0.000 0.476 291 I N 2.871 123.578 120.570 0.228 0.000 2.466 291 I HA 0.304 4.380 4.170 -0.155 0.000 0.279 291 I C -0.579 175.668 176.117 0.216 0.000 1.033 291 I CA -0.642 60.761 61.300 0.172 0.000 1.123 291 I CB 1.674 39.795 38.000 0.202 0.000 1.237 291 I HN 0.280 nan 8.210 nan 0.000 0.460 292 V N 4.649 124.643 119.914 0.134 0.000 2.479 292 V HA 0.013 4.040 4.120 -0.155 0.000 0.281 292 V C 0.389 176.499 176.094 0.028 0.000 1.031 292 V CA 0.008 62.381 62.300 0.121 0.000 1.038 292 V CB 0.736 32.663 31.823 0.173 0.000 0.981 292 V HN 0.620 nan 8.190 nan 0.000 0.478 293 D N 4.522 124.987 120.400 0.107 0.000 2.494 293 D HA 0.388 4.935 4.640 -0.155 0.000 0.217 293 D C 1.044 177.336 176.300 -0.014 0.000 1.153 293 D CA 0.207 54.253 54.000 0.077 0.000 0.954 293 D CB 1.388 42.301 40.800 0.187 0.000 1.034 293 D HN 0.582 nan 8.370 nan 0.000 0.518 294 A N 4.934 127.647 122.820 -0.179 0.000 1.903 294 A HA -0.222 4.005 4.320 -0.155 0.000 0.219 294 A C 1.884 179.467 177.584 -0.003 0.000 1.191 294 A CA 1.228 53.194 52.037 -0.118 0.000 0.638 294 A CB -0.278 18.534 19.000 -0.313 0.000 0.823 294 A HN 0.525 nan 8.150 nan 0.000 0.451 295 K N -0.382 120.003 120.400 -0.024 0.000 2.585 295 K HA 0.046 4.273 4.320 -0.155 0.000 0.194 295 K C 1.002 177.600 176.600 -0.004 0.000 1.037 295 K CA 0.571 56.856 56.287 -0.004 0.000 0.964 295 K CB -0.250 32.240 32.500 -0.017 0.000 0.787 295 K HN 0.567 nan 8.250 nan 0.000 0.488 296 L N 0.260 121.489 121.223 0.011 0.000 2.638 296 L HA 0.049 4.296 4.340 -0.155 0.000 0.232 296 L C 0.439 177.414 176.870 0.176 0.000 1.099 296 L CA -0.022 54.822 54.840 0.008 0.000 0.883 296 L CB 0.030 41.957 42.059 -0.220 0.000 1.136 296 L HN -0.056 nan 8.230 nan 0.000 0.492 297 T N 2.198 116.846 114.554 0.156 0.000 2.934 297 T HA 0.098 4.355 4.350 -0.155 0.000 0.306 297 T C 0.233 174.989 174.700 0.093 0.000 1.042 297 T CA 0.371 62.554 62.100 0.137 0.000 1.145 297 T CB 0.758 69.686 68.868 0.101 0.000 0.982 297 T HN 0.049 nan 8.240 nan 0.000 0.544 298 K N 0.900 121.343 120.400 0.073 0.000 2.395 298 K HA 0.773 5.000 4.320 -0.155 0.000 0.247 298 K C -1.035 175.567 176.600 0.003 0.000 0.973 298 K CA -0.981 55.331 56.287 0.042 0.000 0.828 298 K CB 2.732 35.266 32.500 0.057 0.000 1.272 298 K HN 0.661 nan 8.250 nan 0.000 0.439 299 A N 2.749 125.562 122.820 -0.013 0.000 2.466 299 A HA 0.535 4.762 4.320 -0.155 0.000 0.284 299 A C -1.164 176.399 177.584 -0.035 0.000 1.049 299 A CA -0.637 51.375 52.037 -0.041 0.000 0.760 299 A CB 0.727 19.689 19.000 -0.064 0.000 1.274 299 A HN 0.546 nan 8.150 nan 0.000 0.412 303 N N 0.477 119.142 118.700 -0.059 0.000 2.388 303 N HA 0.179 4.826 4.740 -0.155 0.000 0.176 303 N C 1.203 176.670 175.510 -0.072 0.000 1.062 303 N CA 0.102 53.110 53.050 -0.070 0.000 0.895 303 N CB 0.134 38.594 38.487 -0.046 0.000 1.018 303 N HN 0.456 nan 8.380 nan 0.000 0.456 304 M N 1.928 121.494 119.600 -0.056 0.000 2.156 304 M HA 0.227 4.613 4.480 -0.155 0.000 0.345 304 M C -1.040 175.222 176.300 -0.064 0.000 1.398 304 M CA -0.243 55.026 55.300 -0.051 0.000 1.148 304 M CB 0.667 33.246 32.600 -0.035 0.000 1.663 304 M HN -0.221 nan 8.290 nan 0.000 0.464 305 V N 5.346 125.214 119.914 -0.077 0.000 3.093 305 V HA 0.603 4.630 4.120 -0.155 0.000 0.320 305 V C -0.644 175.405 176.094 -0.075 0.000 1.093 305 V CA -0.728 61.522 62.300 -0.083 0.000 1.016 305 V CB 2.360 34.112 31.823 -0.118 0.000 1.096 305 V HN 0.815 nan 8.190 nan 0.000 0.452 306 K N 1.970 122.328 120.400 -0.069 0.000 2.652 306 K HA 0.599 4.826 4.320 -0.155 0.000 0.249 306 K C -2.134 174.398 176.600 -0.112 0.000 0.986 306 K CA -0.336 55.879 56.287 -0.120 0.000 0.867 306 K CB 1.885 34.319 32.500 -0.110 0.000 1.201 306 K HN 0.428 nan 8.250 nan 0.000 0.450 307 V N 4.548 124.363 119.914 -0.166 0.000 2.769 307 V HA 0.596 4.623 4.120 -0.155 0.000 0.312 307 V C -0.885 175.095 176.094 -0.190 0.000 1.058 307 V CA -0.651 61.609 62.300 -0.067 0.000 0.952 307 V CB 1.480 33.298 31.823 -0.007 0.000 1.019 307 V HN 0.589 nan 8.190 nan 0.000 0.445 308 F N 1.993 121.920 119.950 -0.038 0.000 2.518 308 F HA 0.772 5.205 4.527 -0.156 0.000 0.323 308 F C 0.246 175.992 175.800 -0.090 0.000 1.129 308 F CA -0.455 57.482 58.000 -0.105 0.000 0.920 308 F CB 1.997 40.881 39.000 -0.193 0.000 1.160 308 F HN 0.542 nan 8.300 nan 0.000 0.440 309 A N 3.559 126.442 122.820 0.105 0.000 2.343 309 A HA 0.685 4.912 4.320 -0.155 0.000 0.308 309 A C -1.661 176.062 177.584 0.232 0.000 1.092 309 A CA -0.623 51.508 52.037 0.157 0.000 0.751 309 A CB 0.568 19.660 19.000 0.152 0.000 1.203 309 A HN 0.809 nan 8.150 nan 0.000 0.452 310 W N 1.106 122.535 121.300 0.215 0.000 2.283 310 W HA 0.609 5.177 4.660 -0.154 0.000 0.341 310 W C -0.204 176.521 176.519 0.345 0.000 1.206 310 W CA 0.466 57.934 57.345 0.205 0.000 1.294 310 W CB 0.935 30.445 29.460 0.084 0.000 1.154 310 W HN 0.697 nan 8.180 nan 0.000 0.613 311 Y N -0.817 119.686 120.300 0.338 0.000 2.558 311 Y HA 0.327 4.782 4.550 -0.157 0.000 0.333 311 Y C -1.351 174.655 175.900 0.176 0.000 1.125 311 Y CA -2.215 56.020 58.100 0.225 0.000 1.039 311 Y CB 0.728 39.294 38.460 0.177 0.000 1.331 311 Y HN 0.294 nan 8.280 nan 0.000 0.456 312 D N 2.881 123.422 120.400 0.235 0.000 2.428 312 D HA 0.128 4.674 4.640 -0.155 0.000 0.221 312 D C 0.729 177.169 176.300 0.234 0.000 1.123 312 D CA -0.246 53.845 54.000 0.153 0.000 0.869 312 D CB 0.557 41.503 40.800 0.244 0.000 1.032 312 D HN 0.767 nan 8.370 nan 0.000 0.506 313 N N 3.542 122.305 118.700 0.104 0.000 2.334 313 N HA -0.201 4.446 4.740 -0.155 0.000 0.187 313 N C 0.707 176.371 175.510 0.257 0.000 1.016 313 N CA 1.015 54.195 53.050 0.217 0.000 0.879 313 N CB 0.227 38.769 38.487 0.091 0.000 0.965 313 N HN 0.564 nan 8.380 nan 0.000 0.438 314 E N 0.293 120.658 120.200 0.276 0.000 2.033 314 E HA -0.035 4.221 4.350 -0.155 0.000 0.197 314 E C 1.679 178.468 176.600 0.315 0.000 0.955 314 E CA -0.131 56.459 56.400 0.317 0.000 0.855 314 E CB -0.460 29.491 29.700 0.417 0.000 0.841 314 E HN 0.298 nan 8.360 nan 0.000 0.476 315 W N 1.748 123.095 121.300 0.079 0.000 2.305 315 W HA -0.205 4.347 4.660 -0.181 0.000 0.308 315 W C 2.058 178.583 176.519 0.009 0.000 1.226 315 W CA 1.904 59.205 57.345 -0.073 0.000 1.253 315 W CB -0.304 29.073 29.460 -0.138 0.000 1.146 315 W HN 0.214 nan 8.180 nan 0.000 0.507 316 G N -0.928 108.025 108.800 0.254 0.000 2.453 316 G HA2 -0.380 3.486 3.960 -0.155 0.000 0.215 316 G HA3 -0.380 3.486 3.960 -0.155 0.000 0.215 316 G C 1.192 176.138 174.900 0.077 0.000 1.201 316 G CA 1.163 46.360 45.100 0.162 0.000 0.784 316 G HN 0.340 nan 8.290 nan 0.000 0.545 317 Y N 2.152 122.485 120.300 0.056 0.000 2.151 317 Y HA -0.129 4.329 4.550 -0.153 0.000 0.284 317 Y C 2.993 178.848 175.900 -0.075 0.000 1.166 317 Y CA 1.527 59.638 58.100 0.017 0.000 1.163 317 Y CB -0.473 38.032 38.460 0.074 0.000 0.974 317 Y HN 0.260 nan 8.280 nan 0.000 0.511 318 A N 0.416 123.194 122.820 -0.070 0.000 1.883 318 A HA -0.267 3.960 4.320 -0.155 0.000 0.217 318 A C 2.205 179.548 177.584 -0.401 0.000 1.186 318 A CA 1.995 53.876 52.037 -0.261 0.000 0.624 318 A CB -0.965 17.833 19.000 -0.337 0.000 0.822 318 A HN 0.655 nan 8.150 nan 0.000 0.444 319 N N -0.699 117.725 118.700 -0.460 0.000 2.149 319 N HA -0.157 4.490 4.740 -0.155 0.000 0.188 319 N C 1.811 177.133 175.510 -0.314 0.000 1.019 319 N CA 1.108 53.913 53.050 -0.408 0.000 0.857 319 N CB -0.235 38.030 38.487 -0.369 0.000 0.997 319 N HN 0.315 nan 8.380 nan 0.000 0.426 320 R N 0.823 121.129 120.500 -0.322 0.000 2.092 320 R HA 0.001 4.247 4.340 -0.155 0.000 0.231 320 R C 2.246 178.338 176.300 -0.347 0.000 1.119 320 R CA 0.469 56.380 56.100 -0.315 0.000 0.970 320 R CB -0.986 29.117 30.300 -0.328 0.000 0.864 320 R HN 0.130 nan 8.270 nan 0.000 0.440 321 V N 1.146 120.800 119.914 -0.434 0.000 2.427 321 V HA -0.169 3.858 4.120 -0.155 0.000 0.248 321 V C 2.480 178.432 176.094 -0.238 0.000 1.051 321 V CA 1.741 63.838 62.300 -0.339 0.000 1.048 321 V CB -0.811 30.823 31.823 -0.316 0.000 0.666 321 V HN 0.277 nan 8.190 nan 0.000 0.456 322 A N -0.147 122.528 122.820 -0.241 0.000 1.969 322 A HA -0.193 4.034 4.320 -0.155 0.000 0.218 322 A C 1.958 179.437 177.584 -0.174 0.000 1.169 322 A CA 1.742 53.663 52.037 -0.194 0.000 0.635 322 A CB -0.466 18.406 19.000 -0.214 0.000 0.810 322 A HN 0.527 nan 8.150 nan 0.000 0.445 323 D N -0.332 119.953 120.400 -0.191 0.000 2.117 323 D HA -0.110 4.437 4.640 -0.155 0.000 0.198 323 D C 1.832 178.039 176.300 -0.154 0.000 0.982 323 D CA 1.035 54.938 54.000 -0.162 0.000 0.828 323 D CB -0.414 40.283 40.800 -0.172 0.000 0.967 323 D HN 0.334 nan 8.370 nan 0.000 0.464 324 L N 0.887 122.003 121.223 -0.178 0.000 2.046 324 L HA -0.123 4.123 4.340 -0.155 0.000 0.208 324 L C 2.205 178.964 176.870 -0.185 0.000 1.077 324 L CA 1.321 56.051 54.840 -0.182 0.000 0.747 324 L CB -0.671 41.272 42.059 -0.194 0.000 0.896 324 L HN -0.129 nan 8.230 nan 0.000 0.432 325 V N -0.119 119.698 119.914 -0.163 0.000 2.287 325 V HA -0.316 3.710 4.120 -0.155 0.000 0.248 325 V C 2.570 178.595 176.094 -0.114 0.000 1.053 325 V CA 2.108 64.325 62.300 -0.138 0.000 1.027 325 V CB -0.664 31.091 31.823 -0.113 0.000 0.646 325 V HN 0.508 nan 8.190 nan 0.000 0.447 326 E N -0.585 119.553 120.200 -0.104 0.000 2.204 326 E HA -0.231 4.026 4.350 -0.155 0.000 0.195 326 E C 2.054 178.615 176.600 -0.064 0.000 0.990 326 E CA 1.205 57.559 56.400 -0.076 0.000 0.821 326 E CB -0.111 29.544 29.700 -0.075 0.000 0.750 326 E HN 0.450 nan 8.360 nan 0.000 0.477 327 L N 0.268 121.439 121.223 -0.086 0.000 2.007 327 L HA -0.126 4.121 4.340 -0.155 0.000 0.205 327 L C 2.249 179.073 176.870 -0.076 0.000 1.073 327 L CA 1.295 56.099 54.840 -0.061 0.000 0.744 327 L CB -0.592 41.422 42.059 -0.076 0.000 0.898 327 L HN -0.104 nan 8.230 nan 0.000 0.435 328 V N 0.178 119.974 119.914 -0.197 0.000 2.317 328 V HA -0.365 3.661 4.120 -0.155 0.000 0.251 328 V C 2.617 178.699 176.094 -0.020 0.000 1.065 328 V CA 2.343 64.519 62.300 -0.207 0.000 1.049 328 V CB -0.645 31.014 31.823 -0.273 0.000 0.651 328 V HN 0.467 nan 8.190 nan 0.000 0.450 329 L N -0.378 120.826 121.223 -0.033 0.000 2.027 329 L HA -0.184 4.063 4.340 -0.155 0.000 0.206 329 L C 3.099 179.981 176.870 0.020 0.000 1.074 329 L CA 2.009 56.848 54.840 -0.002 0.000 0.745 329 L CB -0.996 41.052 42.059 -0.017 0.000 0.898 329 L HN 0.371 nan 8.230 nan 0.000 0.433 330 R N 0.936 121.445 120.500 0.015 0.000 2.159 330 R HA -0.157 4.090 4.340 -0.155 0.000 0.237 330 R C 1.977 178.307 176.300 0.049 0.000 1.131 330 R CA 1.620 57.735 56.100 0.025 0.000 0.982 330 R CB -1.064 29.248 30.300 0.020 0.000 0.868 330 R HN 0.384 nan 8.270 nan 0.000 0.453 331 K N -0.620 119.831 120.400 0.084 0.000 2.437 331 K HA 0.223 4.450 4.320 -0.155 0.000 0.198 331 K C -0.020 176.642 176.600 0.103 0.000 1.024 331 K CA 0.416 56.772 56.287 0.114 0.000 1.148 331 K CB 0.189 32.815 32.500 0.210 0.000 0.860 331 K HN 0.649 nan 8.250 nan 0.000 0.515 332 G N 0.498 109.346 108.800 0.080 0.000 3.445 332 G HA2 -0.182 3.684 3.960 -0.155 0.000 0.680 332 G HA3 -0.182 3.684 3.960 -0.155 0.000 0.680 332 G C -0.242 174.712 174.900 0.090 0.000 0.972 332 G CA -0.224 44.916 45.100 0.067 0.000 0.798 332 G HN 0.230 nan 8.290 nan 0.000 0.461 333 V N 0.000 119.957 119.914 0.072 0.000 2.409 333 V HA 0.000 4.027 4.120 -0.155 0.000 0.244 333 V CA 0.000 62.347 62.300 0.079 0.000 1.235 333 V CB 0.000 31.854 31.823 0.051 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556