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 3kbo_1_A DATA FIRST_RESID 2 DATA SEQUENCE EIIFYHPTFN AAWWVNALEK ALPHARVREW KVGDNNPADY ALVWQPPVEX DATA SEQUENCE LAGRRLKAVF VLGAGVDAIL SKLNAHPEXL DASIPLFRLE DTGXGLQXQE DATA SEQUENCE YAVSQVLHWF RRFDDYQALK NQALWKPLPE YTREEFSVGI XGAGVLGAKV DATA SEQUENCE AESLQAWGFP LRCWSRSRKS WPGVESYVGR EELRAFLNQT RVLINLLPNT DATA SEQUENCE AQTVGIINSE LLDQLPDGAY VLNLARGVHV QEADLLAALD SGKLKGAXLD DATA SEQUENCE VFSQEPLPQE SPLWRHPRVA XTPHIAAVTR PAEAIDYISR TITQLEKGEP DATA SEQUENCE VTGQVDRARG Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.719 176.600 0.198 0.000 1.382 2 E CA 0.000 56.487 56.400 0.145 0.000 0.976 2 E CB 0.000 29.766 29.700 0.110 0.000 0.812 3 I N 4.148 124.848 120.570 0.217 0.000 2.465 3 I HA 0.499 4.672 4.170 0.005 0.000 0.291 3 I C -0.146 176.133 176.117 0.270 0.000 1.014 3 I CA -1.055 60.408 61.300 0.272 0.000 1.093 3 I CB 1.423 39.576 38.000 0.255 0.000 1.267 3 I HN 0.436 nan 8.210 nan 0.000 0.431 4 I N 2.806 123.554 120.570 0.296 0.000 2.460 4 I HA 0.634 4.807 4.170 0.005 0.000 0.298 4 I C -1.402 174.952 176.117 0.395 0.000 0.989 4 I CA -0.531 60.972 61.300 0.338 0.000 1.173 4 I CB 1.982 40.173 38.000 0.318 0.000 1.338 4 I HN 0.474 nan 8.210 nan 0.000 0.456 5 F N 6.644 126.768 119.950 0.289 0.000 2.551 5 F HA 0.703 5.235 4.527 0.008 0.000 0.316 5 F C -1.864 174.151 175.800 0.358 0.000 1.089 5 F CA -0.767 57.399 58.000 0.278 0.000 0.915 5 F CB 1.960 41.104 39.000 0.240 0.000 1.186 5 F HN 0.616 nan 8.300 nan 0.000 0.456 6 Y N 6.015 125.803 120.300 -0.854 0.000 2.442 6 Y HA 0.435 4.988 4.550 0.005 0.000 0.330 6 Y C -1.977 173.472 175.900 -0.752 0.000 1.100 6 Y CA -0.632 57.140 58.100 -0.546 0.000 1.034 6 Y CB 0.874 39.263 38.460 -0.119 0.000 1.285 6 Y HN 0.801 nan 8.280 nan 0.000 0.440 7 H N 7.033 125.290 119.070 -1.355 0.000 3.029 7 H HA 0.346 4.906 4.556 0.007 0.000 0.358 7 H C -2.588 172.233 175.328 -0.844 0.000 1.129 7 H CA -2.014 53.498 56.048 -0.893 0.000 1.230 7 H CB 3.104 32.519 29.762 -0.578 0.000 1.827 7 H HN 0.482 nan 8.280 nan 0.000 0.530 8 P HA -0.068 nan 4.420 nan 0.000 0.217 8 P C 1.144 178.448 177.300 0.007 0.000 1.151 8 P CA 1.869 64.836 63.100 -0.221 0.000 0.828 8 P CB 0.419 32.060 31.700 -0.098 0.000 0.788 9 T N -6.104 108.557 114.554 0.178 0.000 2.964 9 T HA 0.176 4.530 4.350 0.005 0.000 0.249 9 T C 0.633 175.427 174.700 0.156 0.000 1.000 9 T CA -0.194 61.984 62.100 0.130 0.000 0.992 9 T CB -0.622 68.300 68.868 0.090 0.000 1.087 9 T HN -0.286 nan 8.240 nan 0.000 0.489 10 F N 3.311 123.192 119.950 -0.115 0.000 2.535 10 F HA 0.328 4.859 4.527 0.007 0.000 0.332 10 F C 1.089 176.907 175.800 0.031 0.000 1.208 10 F CA -1.821 56.048 58.000 -0.219 0.000 1.330 10 F CB -0.024 38.615 39.000 -0.601 0.000 1.167 10 F HN 0.156 nan 8.300 nan 0.000 0.597 11 N N 1.305 120.210 118.700 0.342 0.000 2.402 11 N HA 0.166 4.909 4.740 0.005 0.000 0.252 11 N C 0.605 176.337 175.510 0.370 0.000 1.118 11 N CA 0.238 53.466 53.050 0.296 0.000 0.945 11 N CB 1.175 39.797 38.487 0.225 0.000 1.147 11 N HN 0.675 nan 8.380 nan 0.000 0.495 12 A N 4.476 127.466 122.820 0.283 0.000 1.908 12 A HA -0.165 4.158 4.320 0.005 0.000 0.218 12 A C 2.147 179.788 177.584 0.094 0.000 1.181 12 A CA 1.970 54.116 52.037 0.182 0.000 0.627 12 A CB -0.710 18.464 19.000 0.290 0.000 0.818 12 A HN 0.765 nan 8.150 nan 0.000 0.445 13 A N -1.707 121.202 122.820 0.148 0.000 1.908 13 A HA -0.188 4.135 4.320 0.005 0.000 0.218 13 A C 2.006 179.646 177.584 0.093 0.000 1.181 13 A CA 1.579 53.676 52.037 0.100 0.000 0.627 13 A CB -0.904 18.157 19.000 0.100 0.000 0.818 13 A HN 0.854 nan 8.150 nan 0.000 0.445 14 W N -0.785 120.516 121.300 0.002 0.000 2.355 14 W HA -0.168 4.495 4.660 0.005 0.000 0.309 14 W C 1.865 178.298 176.519 -0.143 0.000 1.206 14 W CA 1.839 59.141 57.345 -0.072 0.000 1.284 14 W CB -0.365 29.044 29.460 -0.085 0.000 1.145 14 W HN 0.438 nan 8.180 nan 0.000 0.502 15 W N -0.385 120.932 121.300 0.028 0.000 2.388 15 W HA -0.137 4.527 4.660 0.007 0.000 0.294 15 W C 2.349 178.637 176.519 -0.385 0.000 1.212 15 W CA 1.769 58.980 57.345 -0.223 0.000 1.271 15 W CB -1.214 27.909 29.460 -0.562 0.000 1.126 15 W HN -0.337 nan 8.180 nan 0.000 0.535 16 V N 0.947 120.775 119.914 -0.142 0.000 2.295 16 V HA -0.344 3.779 4.120 0.005 0.000 0.246 16 V C 2.179 178.181 176.094 -0.153 0.000 1.049 16 V CA 2.143 64.375 62.300 -0.113 0.000 1.024 16 V CB -0.907 30.887 31.823 -0.048 0.000 0.648 16 V HN 0.173 nan 8.190 nan 0.000 0.447 17 N N 0.552 119.120 118.700 -0.220 0.000 2.043 17 N HA -0.153 4.590 4.740 0.005 0.000 0.193 17 N C 1.916 177.196 175.510 -0.383 0.000 1.037 17 N CA 1.883 54.764 53.050 -0.281 0.000 0.851 17 N CB -0.720 37.570 38.487 -0.328 0.000 1.027 17 N HN 0.473 nan 8.380 nan 0.000 0.422 18 A N 0.771 123.214 122.820 -0.627 0.000 1.908 18 A HA -0.128 4.195 4.320 0.005 0.000 0.218 18 A C 2.273 179.628 177.584 -0.383 0.000 1.181 18 A CA 1.177 52.805 52.037 -0.680 0.000 0.627 18 A CB -0.754 17.557 19.000 -1.149 0.000 0.818 18 A HN 0.242 nan 8.150 nan 0.000 0.445 19 L N 0.515 121.574 121.223 -0.273 0.000 2.109 19 L HA -0.129 4.214 4.340 0.005 0.000 0.207 19 L C 2.576 179.372 176.870 -0.123 0.000 1.086 19 L CA 2.424 57.175 54.840 -0.148 0.000 0.760 19 L CB -0.571 41.465 42.059 -0.039 0.000 0.910 19 L HN 0.704 nan 8.230 nan 0.000 0.437 20 E N -0.076 120.050 120.200 -0.123 0.000 2.150 20 E HA -0.260 4.093 4.350 0.005 0.000 0.193 20 E C 1.772 178.305 176.600 -0.112 0.000 0.985 20 E CA 1.292 57.637 56.400 -0.092 0.000 0.814 20 E CB -0.455 29.200 29.700 -0.075 0.000 0.752 20 E HN 0.625 nan 8.360 nan 0.000 0.466 21 K N 0.745 121.052 120.400 -0.155 0.000 2.296 21 K HA 0.154 4.477 4.320 0.005 0.000 0.200 21 K C 2.056 178.575 176.600 -0.135 0.000 1.048 21 K CA 0.868 57.066 56.287 -0.148 0.000 0.966 21 K CB 0.112 32.511 32.500 -0.168 0.000 0.754 21 K HN 0.128 nan 8.250 nan 0.000 0.466 22 A N 1.610 124.341 122.820 -0.147 0.000 1.970 22 A HA 0.153 4.477 4.320 0.005 0.000 0.216 22 A C 1.144 178.670 177.584 -0.096 0.000 1.170 22 A CA 0.390 52.350 52.037 -0.127 0.000 0.645 22 A CB -0.015 18.896 19.000 -0.148 0.000 0.816 22 A HN 0.258 nan 8.150 nan 0.000 0.447 23 L N -0.165 121.007 121.223 -0.085 0.000 2.445 23 L HA 0.279 4.622 4.340 0.005 0.000 0.252 23 L C -2.117 174.743 176.870 -0.016 0.000 1.105 23 L CA -1.638 53.177 54.840 -0.042 0.000 0.943 23 L CB 1.817 43.844 42.059 -0.054 0.000 1.277 23 L HN 0.029 nan 8.230 nan 0.000 0.465 24 P HA -0.182 nan 4.420 nan 0.000 0.216 24 P C 0.800 178.025 177.300 -0.126 0.000 1.150 24 P CA 1.539 64.585 63.100 -0.089 0.000 0.843 24 P CB 0.116 31.742 31.700 -0.124 0.000 0.787 25 H N -1.791 117.267 119.070 -0.019 0.000 2.543 25 H HA 0.374 4.933 4.556 0.005 0.000 0.269 25 H C 0.626 175.962 175.328 0.014 0.000 1.005 25 H CA -0.053 55.994 56.048 -0.001 0.000 1.146 25 H CB -0.350 29.415 29.762 0.005 0.000 1.353 25 H HN 0.086 nan 8.280 nan 0.000 0.595 26 A N 0.796 123.670 122.820 0.090 0.000 2.312 26 A HA 0.595 4.918 4.320 0.005 0.000 0.328 26 A C -0.051 177.568 177.584 0.057 0.000 1.158 26 A CA -0.848 51.239 52.037 0.084 0.000 0.821 26 A CB 0.878 19.918 19.000 0.067 0.000 1.170 26 A HN 0.171 nan 8.150 nan 0.000 0.490 27 R N 1.812 122.358 120.500 0.078 0.000 2.247 27 R HA 0.428 4.772 4.340 0.005 0.000 0.329 27 R C -1.160 175.196 176.300 0.094 0.000 1.014 27 R CA -0.237 55.904 56.100 0.069 0.000 0.907 27 R CB 0.904 31.245 30.300 0.069 0.000 1.146 27 R HN 0.481 nan 8.270 nan 0.000 0.499 28 V N 4.580 124.544 119.914 0.083 0.000 2.532 28 V HA 0.591 4.714 4.120 0.005 0.000 0.295 28 V C 0.382 176.552 176.094 0.126 0.000 1.041 28 V CA -0.818 61.552 62.300 0.116 0.000 0.926 28 V CB 1.836 33.710 31.823 0.085 0.000 0.992 28 V HN 0.690 nan 8.190 nan 0.000 0.457 29 R N 1.966 122.578 120.500 0.186 0.000 2.668 29 R HA 0.580 4.923 4.340 0.005 0.000 0.272 29 R C -0.851 175.625 176.300 0.293 0.000 1.019 29 R CA -0.815 55.400 56.100 0.191 0.000 0.894 29 R CB 2.094 32.491 30.300 0.161 0.000 1.228 29 R HN 0.676 nan 8.270 nan 0.000 0.460 30 E N 2.330 122.700 120.200 0.284 0.000 2.344 30 E HA 0.007 4.360 4.350 0.005 0.000 0.270 30 E C -1.164 175.658 176.600 0.371 0.000 1.021 30 E CA -0.563 56.082 56.400 0.409 0.000 0.887 30 E CB 0.686 30.587 29.700 0.335 0.000 0.997 30 E HN 0.515 nan 8.360 nan 0.000 0.429 31 W N 5.661 127.125 121.300 0.274 0.000 2.251 31 W HA 0.212 4.877 4.660 0.009 0.000 0.329 31 W C -0.564 176.061 176.519 0.178 0.000 1.234 31 W CA -0.139 57.316 57.345 0.183 0.000 1.228 31 W CB 0.542 30.083 29.460 0.135 0.000 1.135 31 W HN 0.429 nan 8.180 nan 0.000 0.576 32 K N 3.374 123.205 120.400 -0.947 0.000 2.533 32 K HA 0.568 4.891 4.320 0.005 0.000 0.272 32 K C -1.390 174.253 176.600 -1.596 0.000 0.985 32 K CA -1.084 54.649 56.287 -0.924 0.000 0.876 32 K CB 1.104 33.407 32.500 -0.329 0.000 1.452 32 K HN 0.206 nan 8.250 nan 0.000 0.439 33 V N 1.390 120.705 119.914 -0.999 0.000 2.752 33 V HA 0.117 4.240 4.120 0.005 0.000 0.306 33 V C 1.467 177.301 176.094 -0.434 0.000 1.099 33 V CA 2.083 64.024 62.300 -0.598 0.000 1.240 33 V CB 0.043 31.749 31.823 -0.196 0.000 0.887 33 V HN 1.150 nan 8.190 nan 0.000 0.499 34 G N 3.588 112.229 108.800 -0.265 0.000 2.234 34 G HA2 -0.207 3.756 3.960 0.005 0.000 0.235 34 G HA3 -0.207 3.756 3.960 0.005 0.000 0.235 34 G C 0.153 174.967 174.900 -0.144 0.000 0.997 34 G CA 0.130 45.139 45.100 -0.152 0.000 0.623 34 G HN 0.800 nan 8.290 nan 0.000 0.514 35 D N 1.310 121.531 120.400 -0.297 0.000 2.374 35 D HA 0.314 4.957 4.640 0.005 0.000 0.240 35 D C 0.755 177.155 176.300 0.166 0.000 1.229 35 D CA -0.276 53.641 54.000 -0.139 0.000 0.895 35 D CB -0.181 40.395 40.800 -0.373 0.000 1.046 35 D HN 0.259 nan 8.370 nan 0.000 0.498 36 N N 3.337 122.104 118.700 0.112 0.000 2.234 36 N HA 0.040 4.783 4.740 0.005 0.000 0.227 36 N C -0.482 175.091 175.510 0.105 0.000 1.151 36 N CA -0.387 52.742 53.050 0.130 0.000 0.865 36 N CB 0.279 38.815 38.487 0.082 0.000 1.066 36 N HN 0.319 nan 8.380 nan 0.000 0.515 37 N N 1.681 120.447 118.700 0.110 0.000 2.445 37 N HA 0.316 5.059 4.740 0.005 0.000 0.264 37 N C -2.239 173.330 175.510 0.098 0.000 1.227 37 N CA -0.995 52.107 53.050 0.088 0.000 0.963 37 N CB 0.043 38.578 38.487 0.079 0.000 1.188 37 N HN 0.042 nan 8.380 nan 0.000 0.491 38 P HA 0.394 nan 4.420 nan 0.000 0.272 38 P C -1.297 176.048 177.300 0.076 0.000 1.240 38 P CA -0.414 62.722 63.100 0.061 0.000 0.791 38 P CB 0.657 32.381 31.700 0.040 0.000 0.978 39 A N 0.822 123.677 122.820 0.058 0.000 2.572 39 A HA 0.506 4.829 4.320 0.005 0.000 0.295 39 A C -0.113 177.471 177.584 0.001 0.000 1.072 39 A CA -0.453 51.624 52.037 0.067 0.000 0.691 39 A CB 1.005 20.067 19.000 0.104 0.000 1.291 39 A HN 0.402 nan 8.150 nan 0.000 0.404 40 D N -0.556 119.826 120.400 -0.030 0.000 2.323 40 D HA 0.191 4.834 4.640 0.005 0.000 0.218 40 D C -0.499 175.525 176.300 -0.461 0.000 0.973 40 D CA 1.799 55.644 54.000 -0.258 0.000 0.890 40 D CB 0.131 40.769 40.800 -0.270 0.000 1.011 40 D HN 0.519 nan 8.370 nan 0.000 0.499 41 Y N -0.312 120.074 120.300 0.144 0.000 2.576 41 Y HA 0.636 5.189 4.550 0.004 0.000 0.346 41 Y C -0.378 175.645 175.900 0.205 0.000 1.018 41 Y CA -1.456 56.766 58.100 0.203 0.000 1.050 41 Y CB 2.117 40.735 38.460 0.263 0.000 1.280 41 Y HN -0.216 nan 8.280 nan 0.000 0.474 42 A N 2.062 125.127 122.820 0.407 0.000 2.398 42 A HA 0.780 5.103 4.320 0.005 0.000 0.301 42 A C -2.098 175.707 177.584 0.369 0.000 1.041 42 A CA -0.579 51.635 52.037 0.295 0.000 0.711 42 A CB 0.813 19.893 19.000 0.134 0.000 1.240 42 A HN 0.548 nan 8.150 nan 0.000 0.420 43 L N 2.822 124.245 121.223 0.333 0.000 2.287 43 L HA 0.688 5.031 4.340 0.005 0.000 0.287 43 L C 0.092 177.033 176.870 0.117 0.000 1.022 43 L CA -0.301 54.739 54.840 0.333 0.000 0.814 43 L CB 1.424 43.751 42.059 0.447 0.000 1.217 43 L HN 0.780 nan 8.230 nan 0.000 0.420 44 V N -0.420 119.574 119.914 0.133 0.000 3.159 44 V HA 0.702 4.825 4.120 0.005 0.000 0.308 44 V C -1.736 174.451 176.094 0.155 0.000 1.190 44 V CA -0.777 61.551 62.300 0.046 0.000 1.037 44 V CB 2.641 34.474 31.823 0.017 0.000 1.060 44 V HN 0.848 nan 8.190 nan 0.000 0.437 45 W N 3.125 124.313 121.300 -0.188 0.000 3.326 45 W HA 0.356 5.022 4.660 0.010 0.000 0.333 45 W C -0.644 175.742 176.519 -0.221 0.000 1.108 45 W CA -0.442 56.736 57.345 -0.278 0.000 1.245 45 W CB 2.054 31.154 29.460 -0.600 0.000 1.331 45 W HN 0.960 nan 8.180 nan 0.000 0.464 46 Q N 2.740 122.047 119.800 -0.823 0.000 2.416 46 Q HA -0.189 4.155 4.340 0.005 0.000 0.319 46 Q C -2.216 173.643 176.000 -0.236 0.000 1.318 46 Q CA 0.917 56.369 55.803 -0.585 0.000 0.915 46 Q CB -1.584 26.785 28.738 -0.615 0.000 1.184 46 Q HN 0.315 nan 8.270 nan 0.000 0.444 47 P HA 0.264 nan 4.420 nan 0.000 0.275 47 P C -2.343 174.725 177.300 -0.386 0.000 1.228 47 P CA -1.195 61.707 63.100 -0.330 0.000 0.786 47 P CB 0.344 31.840 31.700 -0.339 0.000 0.927 48 P HA 0.037 nan 4.420 nan 0.000 0.271 48 P C 1.268 178.344 177.300 -0.374 0.000 1.218 48 P CA -0.172 62.720 63.100 -0.347 0.000 0.780 48 P CB 0.376 31.914 31.700 -0.271 0.000 0.901 49 V N 1.415 121.145 119.914 -0.307 0.000 2.392 49 V HA -0.216 3.907 4.120 0.005 0.000 0.249 49 V C 1.426 177.355 176.094 -0.275 0.000 1.059 49 V CA 1.718 63.825 62.300 -0.322 0.000 1.051 49 V CB -1.328 30.234 31.823 -0.434 0.000 0.658 49 V HN 0.706 nan 8.190 nan 0.000 0.455 53 A N 1.038 123.766 122.820 -0.154 0.000 2.561 53 A HA 0.386 4.710 4.320 0.005 0.000 0.251 53 A C 1.510 179.063 177.584 -0.052 0.000 1.062 53 A CA 1.498 53.483 52.037 -0.087 0.000 0.761 53 A CB -0.428 18.525 19.000 -0.078 0.000 0.986 53 A HN 0.936 nan 8.150 nan 0.000 0.510 54 G N 2.438 111.217 108.800 -0.034 0.000 2.268 54 G HA2 -0.254 3.709 3.960 0.005 0.000 0.240 54 G HA3 -0.254 3.709 3.960 0.005 0.000 0.240 54 G C 0.540 175.428 174.900 -0.020 0.000 1.010 54 G CA 0.375 45.465 45.100 -0.018 0.000 0.618 54 G HN 0.923 nan 8.290 nan 0.000 0.516 55 R N 0.765 121.245 120.500 -0.033 0.000 2.590 55 R HA 0.407 4.751 4.340 0.005 0.000 0.274 55 R C 0.297 176.580 176.300 -0.028 0.000 1.061 55 R CA -0.004 56.079 56.100 -0.029 0.000 1.081 55 R CB 0.366 30.639 30.300 -0.045 0.000 0.984 55 R HN 0.280 nan 8.270 nan 0.000 0.448 56 R N 3.425 123.912 120.500 -0.022 0.000 2.198 56 R HA 0.358 4.701 4.340 0.005 0.000 0.339 56 R C -0.529 175.746 176.300 -0.041 0.000 1.020 56 R CA -0.261 55.822 56.100 -0.028 0.000 0.864 56 R CB 0.671 30.958 30.300 -0.022 0.000 1.105 56 R HN 0.336 nan 8.270 nan 0.000 0.463 57 L N 1.981 123.172 121.223 -0.053 0.000 2.350 57 L HA 0.411 4.754 4.340 0.005 0.000 0.260 57 L C 0.838 177.643 176.870 -0.107 0.000 1.015 57 L CA -0.797 53.993 54.840 -0.083 0.000 0.821 57 L CB 2.386 44.419 42.059 -0.043 0.000 1.370 57 L HN 0.477 nan 8.230 nan 0.000 0.416 58 K N 0.858 121.125 120.400 -0.221 0.000 2.262 58 K HA 0.404 4.727 4.320 0.005 0.000 0.200 58 K C 0.037 176.647 176.600 0.016 0.000 1.049 58 K CA 0.558 56.739 56.287 -0.177 0.000 0.979 58 K CB 0.584 32.841 32.500 -0.405 0.000 0.773 58 K HN 0.623 nan 8.250 nan 0.000 0.474 59 A N 0.157 123.021 122.820 0.073 0.000 2.590 59 A HA 0.457 4.780 4.320 0.005 0.000 0.294 59 A C -1.659 176.023 177.584 0.164 0.000 1.046 59 A CA -0.771 51.376 52.037 0.184 0.000 0.684 59 A CB 1.335 20.517 19.000 0.303 0.000 1.279 59 A HN -0.120 nan 8.150 nan 0.000 0.415 60 V N 1.164 121.104 119.914 0.044 0.000 2.444 60 V HA 0.567 4.691 4.120 0.005 0.000 0.294 60 V C -1.252 174.860 176.094 0.029 0.000 1.022 60 V CA -0.199 62.153 62.300 0.087 0.000 0.850 60 V CB 1.097 32.945 31.823 0.042 0.000 0.992 60 V HN 0.661 nan 8.190 nan 0.000 0.426 61 F N 3.667 123.795 119.950 0.296 0.000 2.361 61 F HA 0.489 5.020 4.527 0.008 0.000 0.364 61 F C 0.297 176.269 175.800 0.287 0.000 1.117 61 F CA -0.671 57.527 58.000 0.331 0.000 1.071 61 F CB 1.630 40.792 39.000 0.270 0.000 1.188 61 F HN 0.188 nan 8.300 nan 0.000 0.464 62 V N 5.232 125.400 119.914 0.422 0.000 2.530 62 V HA 0.078 4.201 4.120 0.005 0.000 0.282 62 V C 0.639 177.012 176.094 0.464 0.000 1.048 62 V CA -0.469 62.064 62.300 0.388 0.000 0.997 62 V CB 1.336 33.348 31.823 0.315 0.000 0.987 62 V HN 0.584 nan 8.190 nan 0.000 0.477 63 L N 5.749 127.263 121.223 0.484 0.000 2.873 63 L HA 0.546 4.890 4.340 0.005 0.000 0.236 63 L C 0.799 177.667 176.870 -0.003 0.000 1.375 63 L CA 0.190 55.217 54.840 0.311 0.000 1.239 63 L CB -0.661 41.535 42.059 0.228 0.000 1.603 63 L HN 0.881 nan 8.230 nan 0.000 0.430 64 G N -1.311 107.572 108.800 0.139 0.000 2.349 64 G HA2 0.412 4.375 3.960 0.005 0.000 0.294 64 G HA3 0.412 4.375 3.960 0.005 0.000 0.294 64 G C 0.018 175.044 174.900 0.210 0.000 1.380 64 G CA 0.018 45.098 45.100 -0.032 0.000 0.811 64 G HN -0.029 nan 8.290 nan 0.000 0.519 65 A N -0.921 122.004 122.820 0.176 0.000 1.930 65 A HA 0.538 4.861 4.320 0.005 0.000 0.215 65 A C 1.595 179.315 177.584 0.227 0.000 1.176 65 A CA 1.849 53.992 52.037 0.176 0.000 0.632 65 A CB -0.633 18.442 19.000 0.125 0.000 0.819 65 A HN 1.844 nan 8.150 nan 0.000 0.445 66 G N -0.517 108.466 108.800 0.305 0.000 2.372 66 G HA2 0.440 4.404 3.960 0.005 0.000 0.283 66 G HA3 0.440 4.404 3.960 0.005 0.000 0.283 66 G C 0.399 175.442 174.900 0.237 0.000 1.177 66 G CA 0.419 45.675 45.100 0.259 0.000 0.842 66 G HN 0.868 nan 8.290 nan 0.000 0.503 67 V N -0.064 119.931 119.914 0.136 0.000 3.276 67 V HA 0.153 4.277 4.120 0.005 0.000 0.319 67 V C 1.324 177.415 176.094 -0.006 0.000 1.427 67 V CA 0.640 62.982 62.300 0.070 0.000 1.102 67 V CB 0.276 32.147 31.823 0.080 0.000 1.020 67 V HN 0.648 nan 8.190 nan 0.000 0.456 68 D N 2.294 122.687 120.400 -0.011 0.000 2.178 68 D HA -0.151 4.492 4.640 0.005 0.000 0.201 68 D C 1.939 178.177 176.300 -0.102 0.000 0.980 68 D CA 1.601 55.576 54.000 -0.042 0.000 0.842 68 D CB -0.023 40.757 40.800 -0.033 0.000 0.948 68 D HN 0.542 nan 8.370 nan 0.000 0.472 69 A N 1.522 124.232 122.820 -0.183 0.000 1.869 69 A HA -0.187 4.136 4.320 0.005 0.000 0.218 69 A C 2.503 179.970 177.584 -0.195 0.000 1.203 69 A CA 1.637 53.520 52.037 -0.256 0.000 0.638 69 A CB -0.918 17.797 19.000 -0.475 0.000 0.831 69 A HN 0.280 nan 8.150 nan 0.000 0.450 70 I N -0.527 119.940 120.570 -0.172 0.000 2.086 70 I HA -0.242 3.931 4.170 0.005 0.000 0.233 70 I C 2.514 178.580 176.117 -0.086 0.000 1.060 70 I CA 1.354 62.577 61.300 -0.128 0.000 1.326 70 I CB -0.504 37.437 38.000 -0.098 0.000 1.067 70 I HN 0.330 nan 8.210 nan 0.000 0.398 71 L N 0.718 121.905 121.223 -0.061 0.000 2.010 71 L HA -0.319 4.025 4.340 0.005 0.000 0.219 71 L C 2.801 179.652 176.870 -0.032 0.000 1.077 71 L CA 2.140 56.957 54.840 -0.038 0.000 0.773 71 L CB -1.156 40.892 42.059 -0.019 0.000 0.892 71 L HN 0.458 nan 8.230 nan 0.000 0.436 72 S N -0.327 115.349 115.700 -0.039 0.000 2.441 72 S HA -0.241 4.232 4.470 0.005 0.000 0.242 72 S C 1.711 176.302 174.600 -0.015 0.000 1.018 72 S CA 1.440 59.621 58.200 -0.032 0.000 0.988 72 S CB -0.391 62.782 63.200 -0.046 0.000 0.778 72 S HN 0.489 nan 8.310 nan 0.000 0.498 73 K N 0.481 120.872 120.400 -0.015 0.000 2.393 73 K HA 0.331 4.654 4.320 0.005 0.000 0.193 73 K C 1.671 178.322 176.600 0.085 0.000 1.026 73 K CA 0.133 56.445 56.287 0.043 0.000 1.064 73 K CB -0.121 32.364 32.500 -0.025 0.000 0.833 73 K HN 0.395 nan 8.250 nan 0.000 0.521 74 L N 0.840 122.077 121.223 0.023 0.000 2.109 74 L HA -0.148 4.195 4.340 0.005 0.000 0.207 74 L C 2.186 179.057 176.870 0.001 0.000 1.086 74 L CA 0.858 55.708 54.840 0.017 0.000 0.760 74 L CB -0.571 41.480 42.059 -0.012 0.000 0.910 74 L HN 0.224 nan 8.230 nan 0.000 0.437 75 N N 0.991 119.684 118.700 -0.013 0.000 2.018 75 N HA -0.220 4.523 4.740 0.005 0.000 0.196 75 N C 1.776 177.241 175.510 -0.075 0.000 1.043 75 N CA 2.149 55.177 53.050 -0.036 0.000 0.856 75 N CB -0.122 38.345 38.487 -0.033 0.000 1.042 75 N HN 0.271 nan 8.380 nan 0.000 0.423 76 A N -1.195 121.561 122.820 -0.107 0.000 2.014 76 A HA -0.043 4.280 4.320 0.005 0.000 0.218 76 A C 0.187 177.464 177.584 -0.511 0.000 1.163 76 A CA 0.962 52.822 52.037 -0.295 0.000 0.652 76 A CB -0.300 18.505 19.000 -0.325 0.000 0.808 76 A HN 0.557 nan 8.150 nan 0.000 0.449 77 H N -1.006 118.038 119.070 -0.044 0.000 2.448 77 H HA 0.187 4.745 4.556 0.004 0.000 0.237 77 H C -2.171 173.127 175.328 -0.050 0.000 1.391 77 H CA -1.356 54.663 56.048 -0.048 0.000 1.477 77 H CB 0.831 30.559 29.762 -0.058 0.000 1.520 77 H HN 0.340 nan 8.280 nan 0.000 0.502 78 P HA -0.148 nan 4.420 nan 0.000 0.221 78 P C 0.574 177.875 177.300 0.002 0.000 1.150 78 P CA 0.635 63.734 63.100 -0.001 0.000 0.800 78 P CB 0.601 32.289 31.700 -0.020 0.000 0.787 82 D N 2.605 122.983 120.400 -0.037 0.000 2.730 82 D HA 0.055 4.698 4.640 0.005 0.000 0.225 82 D C 1.496 177.773 176.300 -0.038 0.000 1.107 82 D CA 1.184 55.165 54.000 -0.033 0.000 0.837 82 D CB 1.506 42.288 40.800 -0.030 0.000 1.171 82 D HN 0.670 nan 8.370 nan 0.000 0.498 83 A N 3.341 126.139 122.820 -0.037 0.000 2.093 83 A HA -0.220 4.103 4.320 0.005 0.000 0.222 83 A C 2.156 179.713 177.584 -0.044 0.000 1.162 83 A CA 2.027 54.038 52.037 -0.042 0.000 0.655 83 A CB -0.489 18.489 19.000 -0.037 0.000 0.805 83 A HN 0.537 nan 8.150 nan 0.000 0.461 84 S N -1.096 114.582 115.700 -0.037 0.000 2.562 84 S HA 0.165 4.638 4.470 0.005 0.000 0.221 84 S C 0.538 175.117 174.600 -0.035 0.000 0.975 84 S CA -0.281 57.900 58.200 -0.033 0.000 0.918 84 S CB -0.483 62.702 63.200 -0.025 0.000 0.772 84 S HN 0.419 nan 8.310 nan 0.000 0.531 85 I N 4.311 124.855 120.570 -0.043 0.000 2.301 85 I HA 0.294 4.467 4.170 0.005 0.000 0.292 85 I C -2.189 173.886 176.117 -0.070 0.000 1.046 85 I CA -2.455 58.821 61.300 -0.041 0.000 1.282 85 I CB 1.140 39.117 38.000 -0.039 0.000 1.409 85 I HN 0.129 nan 8.210 nan 0.000 0.484 86 P HA 0.076 nan 4.420 nan 0.000 0.268 86 P C -0.890 176.244 177.300 -0.278 0.000 1.204 86 P CA -0.301 62.680 63.100 -0.198 0.000 0.768 86 P CB 1.488 33.115 31.700 -0.123 0.000 0.842 87 L N 4.584 125.547 121.223 -0.434 0.000 2.329 87 L HA 0.588 4.931 4.340 0.005 0.000 0.279 87 L C -1.000 175.536 176.870 -0.557 0.000 1.014 87 L CA -0.497 54.145 54.840 -0.330 0.000 0.814 87 L CB 0.707 42.656 42.059 -0.183 0.000 1.257 87 L HN 0.195 nan 8.230 nan 0.000 0.424 88 F N 3.441 123.320 119.950 -0.118 0.000 2.611 88 F HA 0.755 5.288 4.527 0.010 0.000 0.324 88 F C 0.137 176.045 175.800 0.180 0.000 1.061 88 F CA -0.700 57.317 58.000 0.029 0.000 0.954 88 F CB 1.683 40.680 39.000 -0.005 0.000 1.301 88 F HN 0.496 nan 8.300 nan 0.000 0.482 89 R N 0.498 121.262 120.500 0.440 0.000 2.885 89 R HA 0.752 5.095 4.340 0.005 0.000 0.260 89 R C -2.022 174.445 176.300 0.279 0.000 1.107 89 R CA -1.018 55.285 56.100 0.339 0.000 0.978 89 R CB 1.270 31.705 30.300 0.225 0.000 1.227 89 R HN 0.628 nan 8.270 nan 0.000 0.473 90 L N 1.779 123.119 121.223 0.195 0.000 2.255 90 L HA 0.348 4.691 4.340 0.005 0.000 0.289 90 L C -0.308 176.550 176.870 -0.021 0.000 1.046 90 L CA -0.332 54.542 54.840 0.058 0.000 0.816 90 L CB 1.332 43.475 42.059 0.139 0.000 1.197 90 L HN 0.606 nan 8.230 nan 0.000 0.427 91 E N 3.757 123.861 120.200 -0.161 0.000 2.044 91 E HA 0.079 4.433 4.350 0.005 0.000 0.282 91 E C -0.176 176.384 176.600 -0.065 0.000 1.031 91 E CA -0.170 56.177 56.400 -0.089 0.000 0.824 91 E CB 0.956 30.593 29.700 -0.105 0.000 1.076 91 E HN 0.588 nan 8.360 nan 0.000 0.395 92 D N 2.024 122.416 120.400 -0.014 0.000 4.576 92 D HA -0.320 4.323 4.640 0.005 0.000 0.173 92 D C 0.380 176.684 176.300 0.008 0.000 0.703 92 D CA 3.352 57.351 54.000 -0.002 0.000 1.532 92 D CB -1.243 39.551 40.800 -0.010 0.000 0.951 92 D HN 0.733 nan 8.370 nan 0.000 0.488 93 T N -1.412 113.143 114.554 0.002 0.000 3.897 93 T HA 0.249 4.602 4.350 0.005 0.000 0.353 93 T C 1.492 176.208 174.700 0.027 0.000 0.758 93 T CA 2.008 64.123 62.100 0.025 0.000 1.883 93 T CB -2.418 66.483 68.868 0.054 0.000 1.849 93 T HN 2.180 nan 8.240 nan 0.000 0.791 97 L N 1.795 123.033 121.223 0.025 0.000 2.042 97 L HA 0.251 4.594 4.340 0.005 0.000 0.210 97 L C 1.562 178.462 176.870 0.049 0.000 1.076 97 L CA 1.833 56.693 54.840 0.033 0.000 0.749 97 L CB -0.730 41.345 42.059 0.027 0.000 0.893 97 L HN 0.447 nan 8.230 nan 0.000 0.432 101 E N 0.816 121.071 120.200 0.092 0.000 2.038 101 E HA -0.212 4.141 4.350 0.005 0.000 0.195 101 E C 1.417 178.060 176.600 0.071 0.000 1.000 101 E CA 1.636 58.080 56.400 0.073 0.000 0.803 101 E CB -0.084 29.653 29.700 0.062 0.000 0.750 101 E HN 0.263 nan 8.360 nan 0.000 0.448 102 Y N 0.819 121.106 120.300 -0.021 0.000 2.070 102 Y HA -0.310 4.245 4.550 0.008 0.000 0.280 102 Y C 2.393 178.245 175.900 -0.079 0.000 1.148 102 Y CA 1.570 59.640 58.100 -0.050 0.000 1.125 102 Y CB -0.161 38.278 38.460 -0.036 0.000 0.975 102 Y HN 0.051 nan 8.280 nan 0.000 0.492 103 A N -0.875 122.076 122.820 0.217 0.000 1.877 103 A HA -0.178 4.146 4.320 0.005 0.000 0.216 103 A C 2.259 179.849 177.584 0.010 0.000 1.186 103 A CA 1.956 54.056 52.037 0.104 0.000 0.620 103 A CB -1.298 17.748 19.000 0.077 0.000 0.822 103 A HN 0.339 nan 8.150 nan 0.000 0.443 104 V N -0.363 119.556 119.914 0.008 0.000 2.343 104 V HA -0.217 3.906 4.120 0.005 0.000 0.247 104 V C 2.825 178.824 176.094 -0.157 0.000 1.051 104 V CA 2.319 64.577 62.300 -0.070 0.000 1.036 104 V CB -0.815 31.011 31.823 0.005 0.000 0.654 104 V HN 0.676 nan 8.190 nan 0.000 0.451 105 S N -0.710 114.920 115.700 -0.117 0.000 2.356 105 S HA -0.304 4.169 4.470 0.005 0.000 0.223 105 S C 2.065 176.550 174.600 -0.192 0.000 1.032 105 S CA 2.264 60.376 58.200 -0.146 0.000 1.005 105 S CB -0.203 62.908 63.200 -0.147 0.000 0.867 105 S HN 0.588 nan 8.310 nan 0.000 0.449 106 Q N 0.393 120.032 119.800 -0.268 0.000 2.137 106 Q HA 0.108 4.452 4.340 0.005 0.000 0.198 106 Q C 1.976 177.714 176.000 -0.437 0.000 0.960 106 Q CA 1.387 56.902 55.803 -0.479 0.000 0.847 106 Q CB -0.469 27.898 28.738 -0.618 0.000 0.915 106 Q HN 0.425 nan 8.270 nan 0.000 0.448 107 V N 0.291 120.077 119.914 -0.214 0.000 2.427 107 V HA -0.228 3.895 4.120 0.005 0.000 0.248 107 V C 2.140 178.163 176.094 -0.118 0.000 1.051 107 V CA 1.489 63.740 62.300 -0.082 0.000 1.048 107 V CB -0.440 31.264 31.823 -0.198 0.000 0.666 107 V HN 0.368 nan 8.190 nan 0.000 0.456 108 L N -0.855 120.250 121.223 -0.196 0.000 2.093 108 L HA -0.193 4.150 4.340 0.005 0.000 0.208 108 L C 2.486 179.228 176.870 -0.213 0.000 1.085 108 L CA 1.880 56.609 54.840 -0.185 0.000 0.755 108 L CB -0.756 41.096 42.059 -0.345 0.000 0.904 108 L HN 0.448 nan 8.230 nan 0.000 0.435 109 H N -0.571 118.307 119.070 -0.320 0.000 2.265 109 H HA -0.267 4.292 4.556 0.006 0.000 0.295 109 H C 2.063 177.276 175.328 -0.192 0.000 1.084 109 H CA 2.524 58.380 56.048 -0.320 0.000 1.261 109 H CB -0.021 29.572 29.762 -0.281 0.000 1.360 109 H HN 0.236 nan 8.280 nan 0.000 0.487 110 W N -0.152 121.167 121.300 0.032 0.000 2.358 110 W HA -0.186 4.476 4.660 0.004 0.000 0.303 110 W C 2.421 178.905 176.519 -0.059 0.000 1.208 110 W CA 0.828 58.157 57.345 -0.028 0.000 1.274 110 W CB -1.429 27.811 29.460 -0.368 0.000 1.138 110 W HN 0.263 nan 8.180 nan 0.000 0.515 111 F N 1.985 121.805 119.950 -0.216 0.000 2.095 111 F HA -0.198 4.332 4.527 0.005 0.000 0.298 111 F C 2.145 177.733 175.800 -0.353 0.000 1.104 111 F CA 1.761 59.341 58.000 -0.699 0.000 1.232 111 F CB -0.358 38.265 39.000 -0.628 0.000 0.987 111 F HN -0.337 nan 8.300 nan 0.000 0.475 112 R N 1.272 121.488 120.500 -0.473 0.000 2.328 112 R HA 0.052 4.396 4.340 0.005 0.000 0.200 112 R C 0.281 176.372 176.300 -0.348 0.000 0.983 112 R CA 0.322 56.057 56.100 -0.609 0.000 1.062 112 R CB -0.945 28.783 30.300 -0.953 0.000 0.956 112 R HN 0.453 nan 8.270 nan 0.000 0.479 113 R N -0.608 119.757 120.500 -0.225 0.000 3.641 113 R HA -0.174 4.170 4.340 0.005 0.000 0.286 113 R C 0.130 176.477 176.300 0.078 0.000 1.153 113 R CA 0.589 56.633 56.100 -0.094 0.000 0.775 113 R CB -2.105 27.956 30.300 -0.398 0.000 1.215 113 R HN 0.099 nan 8.270 nan 0.000 0.474 114 F N 1.317 121.187 119.950 -0.133 0.000 2.408 114 F HA -0.142 4.388 4.527 0.005 0.000 0.300 114 F C 2.437 178.190 175.800 -0.079 0.000 1.090 114 F CA 1.515 59.371 58.000 -0.240 0.000 1.427 114 F CB -0.424 38.039 39.000 -0.895 0.000 1.070 114 F HN 0.276 nan 8.300 nan 0.000 0.549 115 D N -0.439 120.132 120.400 0.284 0.000 2.120 115 D HA -0.149 4.494 4.640 0.005 0.000 0.202 115 D C 1.424 177.848 176.300 0.206 0.000 0.972 115 D CA 1.071 55.292 54.000 0.369 0.000 0.837 115 D CB -0.761 40.371 40.800 0.553 0.000 0.989 115 D HN 0.135 nan 8.370 nan 0.000 0.469 116 D N 0.398 120.851 120.400 0.088 0.000 2.104 116 D HA -0.169 4.474 4.640 0.005 0.000 0.194 116 D C 2.096 178.364 176.300 -0.053 0.000 0.994 116 D CA 0.956 54.928 54.000 -0.046 0.000 0.830 116 D CB -0.647 40.013 40.800 -0.233 0.000 0.959 116 D HN 0.271 nan 8.370 nan 0.000 0.452 117 Y N 1.337 121.657 120.300 0.033 0.000 2.315 117 Y HA -0.188 4.365 4.550 0.006 0.000 0.288 117 Y C 2.595 178.477 175.900 -0.029 0.000 1.154 117 Y CA 1.142 59.220 58.100 -0.036 0.000 1.229 117 Y CB -0.671 37.736 38.460 -0.088 0.000 0.980 117 Y HN 0.189 nan 8.280 nan 0.000 0.540 118 Q N -0.318 119.574 119.800 0.152 0.000 2.212 118 Q HA -0.020 4.323 4.340 0.005 0.000 0.199 118 Q C 2.276 178.334 176.000 0.096 0.000 0.950 118 Q CA 1.055 56.922 55.803 0.106 0.000 0.863 118 Q CB -0.407 28.402 28.738 0.119 0.000 0.944 118 Q HN 0.263 nan 8.270 nan 0.000 0.465 119 A N 1.578 124.458 122.820 0.100 0.000 1.902 119 A HA -0.114 4.209 4.320 0.005 0.000 0.217 119 A C 2.143 179.766 177.584 0.065 0.000 1.181 119 A CA 1.283 53.367 52.037 0.079 0.000 0.623 119 A CB -0.743 18.302 19.000 0.074 0.000 0.818 119 A HN 0.443 nan 8.150 nan 0.000 0.443 120 L N -0.635 120.628 121.223 0.067 0.000 2.056 120 L HA -0.194 4.149 4.340 0.005 0.000 0.207 120 L C 2.655 179.569 176.870 0.072 0.000 1.078 120 L CA 1.886 56.767 54.840 0.069 0.000 0.749 120 L CB -0.365 41.746 42.059 0.086 0.000 0.901 120 L HN 0.504 nan 8.230 nan 0.000 0.433 121 K N 0.228 120.670 120.400 0.070 0.000 2.103 121 K HA -0.200 4.123 4.320 0.005 0.000 0.207 121 K C 1.655 178.289 176.600 0.056 0.000 1.048 121 K CA 1.619 57.939 56.287 0.057 0.000 0.930 121 K CB -0.003 32.520 32.500 0.038 0.000 0.716 121 K HN 0.275 nan 8.250 nan 0.000 0.444 122 N N 1.078 119.811 118.700 0.056 0.000 2.512 122 N HA -0.088 4.655 4.740 0.005 0.000 0.183 122 N C 0.391 175.929 175.510 0.047 0.000 1.073 122 N CA 0.821 53.901 53.050 0.050 0.000 0.911 122 N CB 0.265 38.783 38.487 0.052 0.000 0.964 122 N HN 0.399 nan 8.380 nan 0.000 0.447 123 Q N -0.274 119.557 119.800 0.052 0.000 2.186 123 Q HA 0.407 4.750 4.340 0.005 0.000 0.241 123 Q C -0.002 176.033 176.000 0.058 0.000 0.849 123 Q CA -0.343 55.490 55.803 0.049 0.000 1.053 123 Q CB 0.583 29.349 28.738 0.048 0.000 1.146 123 Q HN 0.210 nan 8.270 nan 0.000 0.475 124 A N 0.959 123.816 122.820 0.062 0.000 2.681 124 A HA -0.201 4.122 4.320 0.005 0.000 0.304 124 A C -0.186 177.458 177.584 0.099 0.000 1.516 124 A CA 0.672 52.753 52.037 0.074 0.000 0.837 124 A CB -1.428 17.607 19.000 0.057 0.000 0.998 124 A HN 0.387 nan 8.150 nan 0.000 0.466 125 L N -0.622 120.667 121.223 0.109 0.000 2.333 125 L HA 0.663 5.007 4.340 0.005 0.000 0.280 125 L C -0.271 176.711 176.870 0.186 0.000 1.004 125 L CA -0.852 54.069 54.840 0.136 0.000 0.820 125 L CB 1.245 43.361 42.059 0.096 0.000 1.247 125 L HN 0.423 nan 8.230 nan 0.000 0.416 126 W N 7.431 128.750 121.300 0.033 0.000 2.311 126 W HA 0.396 5.060 4.660 0.006 0.000 0.317 126 W C -0.956 175.592 176.519 0.047 0.000 1.065 126 W CA -0.680 56.684 57.345 0.033 0.000 1.364 126 W CB 0.936 30.403 29.460 0.011 0.000 1.233 126 W HN 0.662 nan 8.180 nan 0.000 0.409 127 K N 8.125 128.478 120.400 -0.078 0.000 2.764 127 K HA 0.277 4.600 4.320 0.005 0.000 0.239 127 K C -2.573 174.007 176.600 -0.034 0.000 1.048 127 K CA -1.383 54.903 56.287 -0.002 0.000 1.057 127 K CB 1.415 33.943 32.500 0.046 0.000 1.251 127 K HN 0.084 nan 8.250 nan 0.000 0.524 128 P HA 0.026 nan 4.420 nan 0.000 0.266 128 P C -0.879 176.444 177.300 0.039 0.000 1.193 128 P CA 0.087 63.181 63.100 -0.010 0.000 0.770 128 P CB 0.594 32.278 31.700 -0.026 0.000 0.836 129 L N 3.733 124.990 121.223 0.056 0.000 2.341 129 L HA 0.523 4.867 4.340 0.005 0.000 0.267 129 L C -2.017 174.785 176.870 -0.113 0.000 1.009 129 L CA -2.301 52.486 54.840 -0.089 0.000 0.819 129 L CB 1.193 43.080 42.059 -0.287 0.000 1.323 129 L HN 0.243 nan 8.230 nan 0.000 0.425 130 P HA 0.077 nan 4.420 nan 0.000 0.267 130 P C -0.988 176.153 177.300 -0.265 0.000 1.200 130 P CA -0.150 62.868 63.100 -0.137 0.000 0.772 130 P CB 0.384 32.034 31.700 -0.084 0.000 0.855 131 E N 1.308 121.388 120.200 -0.199 0.000 2.331 131 E HA 0.149 4.502 4.350 0.005 0.000 0.272 131 E C -0.492 175.987 176.600 -0.202 0.000 1.036 131 E CA -0.324 55.910 56.400 -0.277 0.000 0.864 131 E CB 0.292 29.890 29.700 -0.169 0.000 1.035 131 E HN 0.351 nan 8.360 nan 0.000 0.408 132 Y N 0.929 121.072 120.300 -0.262 0.000 2.301 132 Y HA 0.101 4.654 4.550 0.006 0.000 0.328 132 Y C 1.180 177.087 175.900 0.011 0.000 1.242 132 Y CA -0.886 57.156 58.100 -0.097 0.000 1.323 132 Y CB 0.755 39.177 38.460 -0.062 0.000 1.266 132 Y HN 0.406 nan 8.280 nan 0.000 0.527 133 T N -1.353 113.421 114.554 0.368 0.000 2.918 133 T HA 0.392 4.746 4.350 0.005 0.000 0.283 133 T C 1.049 176.056 174.700 0.511 0.000 1.001 133 T CA -0.862 61.445 62.100 0.346 0.000 1.041 133 T CB 1.246 70.251 68.868 0.229 0.000 1.028 133 T HN 0.670 nan 8.240 nan 0.000 0.511 134 R N 0.280 121.016 120.500 0.394 0.000 2.096 134 R HA -0.068 4.275 4.340 0.005 0.000 0.235 134 R C 2.090 178.567 176.300 0.296 0.000 1.127 134 R CA 1.471 57.741 56.100 0.285 0.000 0.968 134 R CB -0.220 30.087 30.300 0.010 0.000 0.861 134 R HN 0.712 nan 8.270 nan 0.000 0.440 135 E N 0.371 120.702 120.200 0.219 0.000 2.268 135 E HA -0.187 4.166 4.350 0.005 0.000 0.195 135 E C 1.256 177.956 176.600 0.167 0.000 0.995 135 E CA 1.306 57.805 56.400 0.166 0.000 0.836 135 E CB -0.002 29.769 29.700 0.119 0.000 0.763 135 E HN 0.569 nan 8.360 nan 0.000 0.491 136 E N -0.889 119.443 120.200 0.220 0.000 2.474 136 E HA 0.007 4.360 4.350 0.005 0.000 0.195 136 E C 0.013 176.723 176.600 0.184 0.000 1.039 136 E CA -0.144 56.352 56.400 0.160 0.000 0.881 136 E CB 0.059 29.848 29.700 0.150 0.000 0.970 136 E HN 0.138 nan 8.360 nan 0.000 0.486 137 F N 2.217 122.246 119.950 0.131 0.000 2.664 137 F HA 0.338 4.869 4.527 0.007 0.000 0.322 137 F C -0.337 175.501 175.800 0.063 0.000 1.324 137 F CA -0.631 57.437 58.000 0.112 0.000 1.154 137 F CB 0.729 39.917 39.000 0.314 0.000 1.236 137 F HN -0.176 nan 8.300 nan 0.000 0.532 138 S N 0.627 116.330 115.700 0.006 0.000 2.572 138 S HA 0.349 4.822 4.470 0.005 0.000 0.279 138 S C -0.126 174.400 174.600 -0.123 0.000 1.341 138 S CA -0.345 57.849 58.200 -0.010 0.000 1.043 138 S CB 1.269 64.431 63.200 -0.063 0.000 0.887 138 S HN 0.088 nan 8.310 nan 0.000 0.516 139 V N 1.988 121.876 119.914 -0.044 0.000 2.495 139 V HA 0.668 4.791 4.120 0.005 0.000 0.298 139 V C 0.583 176.667 176.094 -0.016 0.000 1.031 139 V CA -0.640 61.619 62.300 -0.068 0.000 0.871 139 V CB 1.634 33.441 31.823 -0.027 0.000 0.988 139 V HN 0.953 nan 8.190 nan 0.000 0.432 140 G N 4.867 113.626 108.800 -0.069 0.000 2.422 140 G HA2 0.733 4.696 3.960 0.005 0.000 0.317 140 G HA3 0.733 4.696 3.960 0.005 0.000 0.317 140 G C -0.751 174.335 174.900 0.310 0.000 1.210 140 G CA -0.357 44.746 45.100 0.005 0.000 0.930 140 G HN 0.564 nan 8.290 nan 0.000 0.468 144 A N 1.337 124.160 122.820 0.006 0.000 3.215 144 A HA 0.760 5.083 4.320 0.005 0.000 0.269 144 A C 1.153 178.935 177.584 0.331 0.000 1.517 144 A CA 0.502 52.671 52.037 0.219 0.000 1.221 144 A CB -0.173 18.781 19.000 -0.077 0.000 1.160 144 A HN 1.202 nan 8.150 nan 0.000 0.620 145 G N -0.764 108.163 108.800 0.211 0.000 2.940 145 G HA2 0.382 4.345 3.960 0.005 0.000 0.164 145 G HA3 0.382 4.345 3.960 0.005 0.000 0.164 145 G C 1.022 175.996 174.900 0.124 0.000 1.326 145 G CA 0.308 45.505 45.100 0.161 0.000 1.020 145 G HN 0.144 nan 8.290 nan 0.000 0.586 146 V N 0.230 120.191 119.914 0.078 0.000 2.255 146 V HA -0.138 3.985 4.120 0.005 0.000 0.247 146 V C 2.895 178.994 176.094 0.007 0.000 1.051 146 V CA 1.787 64.108 62.300 0.035 0.000 1.018 146 V CB -0.692 31.152 31.823 0.034 0.000 0.641 146 V HN 0.432 nan 8.190 nan 0.000 0.445 147 L N -0.188 121.050 121.223 0.024 0.000 2.095 147 L HA 0.060 4.404 4.340 0.005 0.000 0.204 147 L C 2.684 179.565 176.870 0.018 0.000 1.080 147 L CA 1.443 56.291 54.840 0.015 0.000 0.759 147 L CB -1.212 40.860 42.059 0.022 0.000 0.914 147 L HN 0.450 nan 8.230 nan 0.000 0.439 148 G N 0.003 108.836 108.800 0.056 0.000 2.442 148 G HA2 -0.269 3.694 3.960 0.005 0.000 0.219 148 G HA3 -0.269 3.694 3.960 0.005 0.000 0.219 148 G C 1.759 176.706 174.900 0.078 0.000 1.141 148 G CA 0.913 46.078 45.100 0.109 0.000 0.763 148 G HN 0.453 nan 8.290 nan 0.000 0.554 149 A N 0.569 123.347 122.820 -0.071 0.000 1.898 149 A HA 0.047 4.370 4.320 0.005 0.000 0.216 149 A C 2.394 179.764 177.584 -0.357 0.000 1.181 149 A CA 1.791 53.485 52.037 -0.573 0.000 0.620 149 A CB -0.249 18.318 19.000 -0.722 0.000 0.819 149 A HN 0.205 nan 8.150 nan 0.000 0.442 150 K N -0.132 120.164 120.400 -0.173 0.000 2.026 150 K HA -0.079 4.244 4.320 0.005 0.000 0.208 150 K C 2.007 178.581 176.600 -0.043 0.000 1.048 150 K CA 1.431 57.658 56.287 -0.100 0.000 0.929 150 K CB -0.921 31.551 32.500 -0.048 0.000 0.713 150 K HN 0.352 nan 8.250 nan 0.000 0.439 151 V N 1.556 121.467 119.914 -0.005 0.000 2.343 151 V HA -0.215 3.908 4.120 0.005 0.000 0.247 151 V C 2.482 178.619 176.094 0.072 0.000 1.051 151 V CA 1.856 64.184 62.300 0.047 0.000 1.036 151 V CB -0.804 31.055 31.823 0.061 0.000 0.654 151 V HN 0.279 nan 8.190 nan 0.000 0.451 152 A N 0.033 122.890 122.820 0.062 0.000 1.933 152 A HA -0.276 4.048 4.320 0.005 0.000 0.218 152 A C 2.200 179.829 177.584 0.076 0.000 1.175 152 A CA 2.116 54.226 52.037 0.121 0.000 0.628 152 A CB -0.467 18.660 19.000 0.212 0.000 0.814 152 A HN 0.616 nan 8.150 nan 0.000 0.444 153 E N 0.753 120.939 120.200 -0.024 0.000 2.017 153 E HA -0.189 4.164 4.350 0.005 0.000 0.193 153 E C 2.221 178.854 176.600 0.056 0.000 0.997 153 E CA 2.221 58.607 56.400 -0.023 0.000 0.804 153 E CB -0.307 29.341 29.700 -0.085 0.000 0.757 153 E HN 0.665 nan 8.360 nan 0.000 0.448 154 S N -0.142 115.608 115.700 0.082 0.000 2.399 154 S HA -0.141 4.332 4.470 0.005 0.000 0.231 154 S C 2.034 176.807 174.600 0.288 0.000 1.022 154 S CA 1.273 59.568 58.200 0.158 0.000 0.983 154 S CB -0.447 62.842 63.200 0.149 0.000 0.803 154 S HN 0.337 nan 8.310 nan 0.000 0.480 155 L N 1.091 122.473 121.223 0.266 0.000 2.249 155 L HA 0.039 4.382 4.340 0.005 0.000 0.207 155 L C 2.940 180.040 176.870 0.383 0.000 1.090 155 L CA 1.004 56.072 54.840 0.379 0.000 0.802 155 L CB -0.561 41.660 42.059 0.269 0.000 0.947 155 L HN 0.426 nan 8.230 nan 0.000 0.453 156 Q N 1.109 121.055 119.800 0.243 0.000 2.224 156 Q HA -0.106 4.237 4.340 0.005 0.000 0.203 156 Q C 2.008 178.074 176.000 0.111 0.000 0.970 156 Q CA 1.764 57.678 55.803 0.186 0.000 0.865 156 Q CB -0.443 28.386 28.738 0.152 0.000 0.922 156 Q HN 0.311 nan 8.270 nan 0.000 0.445 157 A N -0.188 122.683 122.820 0.084 0.000 2.070 157 A HA -0.082 4.241 4.320 0.005 0.000 0.220 157 A C 1.197 178.650 177.584 -0.219 0.000 1.159 157 A CA 0.993 52.987 52.037 -0.071 0.000 0.656 157 A CB -0.947 17.988 19.000 -0.109 0.000 0.800 157 A HN 0.645 nan 8.150 nan 0.000 0.453 158 W N -0.989 120.287 121.300 -0.040 0.000 3.256 158 W HA 0.383 5.046 4.660 0.005 0.000 0.269 158 W C 1.579 177.869 176.519 -0.382 0.000 1.310 158 W CA 0.695 57.928 57.345 -0.187 0.000 1.673 158 W CB -0.022 29.342 29.460 -0.160 0.000 1.115 158 W HN 0.524 nan 8.180 nan 0.000 0.686 159 G N -0.475 108.274 108.800 -0.086 0.000 2.148 159 G HA2 -0.328 3.635 3.960 0.005 0.000 0.254 159 G HA3 -0.328 3.635 3.960 0.005 0.000 0.254 159 G C -0.034 174.775 174.900 -0.151 0.000 0.981 159 G CA -0.537 44.488 45.100 -0.126 0.000 0.670 159 G HN 0.076 nan 8.290 nan 0.000 0.528 160 F N 1.178 121.166 119.950 0.062 0.000 2.471 160 F HA 0.458 4.989 4.527 0.006 0.000 0.353 160 F C -1.407 174.436 175.800 0.071 0.000 1.113 160 F CA -2.187 55.838 58.000 0.041 0.000 1.262 160 F CB 0.616 39.642 39.000 0.043 0.000 1.146 160 F HN -0.136 nan 8.300 nan 0.000 0.578 161 P HA 0.184 nan 4.420 nan 0.000 0.271 161 P C -0.767 176.649 177.300 0.193 0.000 1.220 161 P CA 0.162 63.374 63.100 0.186 0.000 0.768 161 P CB 0.517 32.306 31.700 0.148 0.000 0.848 162 L N 4.410 125.746 121.223 0.188 0.000 2.354 162 L HA 0.672 5.016 4.340 0.005 0.000 0.269 162 L C 0.560 177.569 176.870 0.230 0.000 1.005 162 L CA -0.868 54.094 54.840 0.204 0.000 0.819 162 L CB 2.036 44.237 42.059 0.237 0.000 1.311 162 L HN 0.381 nan 8.230 nan 0.000 0.423 163 R N 1.345 122.009 120.500 0.273 0.000 2.740 163 R HA 0.753 5.096 4.340 0.005 0.000 0.273 163 R C -1.275 175.359 176.300 0.556 0.000 0.998 163 R CA -0.754 55.601 56.100 0.426 0.000 0.900 163 R CB 1.770 32.354 30.300 0.473 0.000 1.223 163 R HN 0.754 nan 8.270 nan 0.000 0.466 164 C N -1.329 118.280 119.300 0.515 0.000 2.889 164 C HA 0.843 5.306 4.460 0.005 0.000 0.307 164 C C -1.249 173.770 174.990 0.049 0.000 1.251 164 C CA -0.864 58.327 59.018 0.287 0.000 1.593 164 C CB 1.318 29.097 27.740 0.066 0.000 2.104 164 C HN 0.976 nan 8.230 nan 0.000 0.476 165 W N 2.411 123.389 121.300 -0.536 0.000 2.781 165 W HA 0.714 5.372 4.660 -0.004 0.000 0.333 165 W C -0.147 176.144 176.519 -0.381 0.000 1.047 165 W CA 0.308 57.238 57.345 -0.692 0.000 1.236 165 W CB 2.121 30.746 29.460 -1.392 0.000 1.394 165 W HN 1.278 nan 8.180 nan 0.000 0.466 166 S N 3.633 118.819 115.700 -0.855 0.000 2.800 166 S HA 0.534 5.007 4.470 0.005 0.000 0.293 166 S C 0.119 174.265 174.600 -0.757 0.000 1.209 166 S CA -0.992 56.755 58.200 -0.755 0.000 0.884 166 S CB 2.157 65.120 63.200 -0.395 0.000 1.244 166 S HN 0.537 nan 8.310 nan 0.000 0.540 167 R N 0.418 120.646 120.500 -0.455 0.000 2.290 167 R HA 0.342 4.685 4.340 0.005 0.000 0.197 167 R C 0.169 176.354 176.300 -0.192 0.000 0.913 167 R CA 0.655 56.573 56.100 -0.303 0.000 1.040 167 R CB 0.444 30.643 30.300 -0.168 0.000 0.992 167 R HN 0.760 nan 8.270 nan 0.000 0.500 168 S N -0.186 115.402 115.700 -0.186 0.000 2.599 168 S HA 0.506 4.979 4.470 0.005 0.000 0.287 168 S C -0.707 173.788 174.600 -0.175 0.000 1.105 168 S CA -1.151 56.966 58.200 -0.138 0.000 0.899 168 S CB 2.561 65.708 63.200 -0.087 0.000 1.100 168 S HN -0.040 nan 8.310 nan 0.000 0.482 169 R N 1.296 121.706 120.500 -0.150 0.000 2.491 169 R HA 0.417 4.760 4.340 0.005 0.000 0.283 169 R C -0.682 175.486 176.300 -0.220 0.000 1.072 169 R CA 0.266 56.258 56.100 -0.179 0.000 1.048 169 R CB 0.221 30.442 30.300 -0.133 0.000 0.983 169 R HN 0.544 nan 8.270 nan 0.000 0.450 170 K N 1.881 122.072 120.400 -0.348 0.000 2.203 170 K HA 0.313 4.636 4.320 0.005 0.000 0.251 170 K C -0.824 175.516 176.600 -0.434 0.000 0.944 170 K CA -0.533 55.441 56.287 -0.523 0.000 0.829 170 K CB 2.129 33.941 32.500 -1.146 0.000 1.125 170 K HN 0.488 nan 8.250 nan 0.000 0.430 171 S N 2.917 118.448 115.700 -0.281 0.000 2.269 171 S HA 0.421 4.894 4.470 0.005 0.000 0.194 171 S C -1.389 173.317 174.600 0.177 0.000 1.547 171 S CA -0.767 57.390 58.200 -0.072 0.000 1.186 171 S CB -0.022 63.178 63.200 0.000 0.000 1.069 171 S HN 0.333 nan 8.310 nan 0.000 0.473 172 W N 2.690 124.000 121.300 0.017 0.000 2.639 172 W HA 0.482 5.145 4.660 0.004 0.000 0.347 172 W C -2.747 173.789 176.519 0.029 0.000 1.067 172 W CA -3.055 54.306 57.345 0.026 0.000 1.218 172 W CB -0.668 28.814 29.460 0.037 0.000 1.393 172 W HN 0.303 nan 8.180 nan 0.000 0.557 173 P HA 0.263 nan 4.420 nan 0.000 0.271 173 P C 0.743 178.137 177.300 0.158 0.000 1.220 173 P CA 0.858 64.050 63.100 0.153 0.000 0.768 173 P CB 0.600 32.357 31.700 0.095 0.000 0.848 174 G N 1.577 110.452 108.800 0.125 0.000 2.166 174 G HA2 -0.202 3.761 3.960 0.005 0.000 0.260 174 G HA3 -0.202 3.761 3.960 0.005 0.000 0.260 174 G C 0.020 175.016 174.900 0.160 0.000 0.986 174 G CA 0.116 45.289 45.100 0.123 0.000 0.683 174 G HN 0.506 nan 8.290 nan 0.000 0.527 175 V N 0.287 120.313 119.914 0.188 0.000 2.495 175 V HA 0.572 4.696 4.120 0.005 0.000 0.298 175 V C -0.189 175.975 176.094 0.116 0.000 1.031 175 V CA -1.323 61.102 62.300 0.208 0.000 0.871 175 V CB 1.994 34.020 31.823 0.339 0.000 0.988 175 V HN 0.209 nan 8.190 nan 0.000 0.432 176 E N 2.115 122.393 120.200 0.129 0.000 2.200 176 E HA 0.330 4.683 4.350 0.005 0.000 0.283 176 E C -0.281 176.303 176.600 -0.027 0.000 1.015 176 E CA -0.048 56.367 56.400 0.025 0.000 0.819 176 E CB 1.901 31.654 29.700 0.088 0.000 1.081 176 E HN 0.611 nan 8.360 nan 0.000 0.397 177 S N 3.735 119.306 115.700 -0.215 0.000 2.457 177 S HA 0.425 4.898 4.470 0.005 0.000 0.289 177 S C -1.083 173.322 174.600 -0.325 0.000 1.163 177 S CA -0.426 57.634 58.200 -0.232 0.000 1.078 177 S CB 0.091 63.107 63.200 -0.307 0.000 0.987 177 S HN 0.288 nan 8.310 nan 0.000 0.482 178 Y N 2.603 122.904 120.300 0.001 0.000 2.468 178 Y HA 0.664 5.216 4.550 0.004 0.000 0.342 178 Y C -0.139 175.763 175.900 0.005 0.000 1.021 178 Y CA -0.836 57.320 58.100 0.094 0.000 1.079 178 Y CB 2.010 40.635 38.460 0.275 0.000 1.226 178 Y HN 0.347 nan 8.280 nan 0.000 0.460 179 V N 2.166 122.175 119.914 0.159 0.000 2.623 179 V HA 0.780 4.903 4.120 0.005 0.000 0.304 179 V C 0.066 176.190 176.094 0.049 0.000 1.054 179 V CA -0.588 61.681 62.300 -0.053 0.000 0.882 179 V CB 1.202 32.971 31.823 -0.090 0.000 1.002 179 V HN 1.075 nan 8.190 nan 0.000 0.424 180 G N 4.479 113.224 108.800 -0.092 0.000 2.846 180 G HA2 -0.203 3.760 3.960 0.005 0.000 0.660 180 G HA3 -0.203 3.760 3.960 0.005 0.000 0.660 180 G C 0.322 175.476 174.900 0.424 0.000 1.464 180 G CA 0.245 45.389 45.100 0.073 0.000 0.891 180 G HN 0.777 nan 8.290 nan 0.000 0.552 181 R N 0.057 120.763 120.500 0.342 0.000 2.241 181 R HA -0.054 4.289 4.340 0.005 0.000 0.224 181 R C 2.364 178.764 176.300 0.167 0.000 1.101 181 R CA 1.440 57.711 56.100 0.285 0.000 0.995 181 R CB -0.070 30.343 30.300 0.188 0.000 0.870 181 R HN 0.737 nan 8.270 nan 0.000 0.463 182 E N 1.010 121.299 120.200 0.148 0.000 2.268 182 E HA -0.161 4.192 4.350 0.005 0.000 0.195 182 E C 0.629 177.305 176.600 0.126 0.000 0.995 182 E CA 0.906 57.368 56.400 0.104 0.000 0.836 182 E CB 0.307 30.052 29.700 0.077 0.000 0.763 182 E HN 0.385 nan 8.360 nan 0.000 0.491 183 E N -0.268 120.054 120.200 0.203 0.000 2.538 183 E HA 0.000 4.353 4.350 0.005 0.000 0.207 183 E C 1.313 178.042 176.600 0.216 0.000 1.002 183 E CA -0.264 56.288 56.400 0.253 0.000 0.952 183 E CB 0.498 30.404 29.700 0.343 0.000 1.031 183 E HN 0.141 nan 8.360 nan 0.000 0.476 184 L N 1.431 122.705 121.223 0.086 0.000 2.027 184 L HA -0.084 4.259 4.340 0.005 0.000 0.206 184 L C 2.342 179.097 176.870 -0.192 0.000 1.074 184 L CA 1.836 56.524 54.840 -0.253 0.000 0.745 184 L CB -0.214 41.599 42.059 -0.410 0.000 0.898 184 L HN -0.031 nan 8.230 nan 0.000 0.433 185 R N -0.697 119.735 120.500 -0.113 0.000 2.096 185 R HA -0.153 4.191 4.340 0.005 0.000 0.235 185 R C 2.137 178.362 176.300 -0.126 0.000 1.127 185 R CA 1.346 57.376 56.100 -0.117 0.000 0.968 185 R CB -0.332 29.925 30.300 -0.071 0.000 0.861 185 R HN 0.518 nan 8.270 nan 0.000 0.440 186 A N 0.355 123.135 122.820 -0.067 0.000 1.898 186 A HA -0.188 4.136 4.320 0.005 0.000 0.216 186 A C 1.942 179.311 177.584 -0.358 0.000 1.181 186 A CA 1.220 53.217 52.037 -0.067 0.000 0.620 186 A CB -0.750 18.343 19.000 0.155 0.000 0.819 186 A HN 0.531 nan 8.150 nan 0.000 0.442 187 F N 0.666 120.177 119.950 -0.731 0.000 2.102 187 F HA -0.141 4.390 4.527 0.008 0.000 0.298 187 F C 1.805 177.246 175.800 -0.599 0.000 1.105 187 F CA 1.826 59.170 58.000 -1.092 0.000 1.239 187 F CB -0.274 38.272 39.000 -0.758 0.000 0.991 187 F HN 0.133 nan 8.300 nan 0.000 0.474 188 L N 0.101 121.007 121.223 -0.528 0.000 2.156 188 L HA -0.195 4.148 4.340 0.005 0.000 0.208 188 L C 2.462 179.080 176.870 -0.420 0.000 1.095 188 L CA 1.090 55.617 54.840 -0.522 0.000 0.770 188 L CB -1.012 40.857 42.059 -0.316 0.000 0.914 188 L HN 0.301 nan 8.230 nan 0.000 0.439 189 N N 0.366 118.871 118.700 -0.326 0.000 2.049 189 N HA -0.229 4.514 4.740 0.005 0.000 0.198 189 N C 0.882 176.255 175.510 -0.228 0.000 1.030 189 N CA 1.474 54.386 53.050 -0.229 0.000 0.870 189 N CB 0.168 38.557 38.487 -0.164 0.000 1.045 189 N HN 0.344 nan 8.380 nan 0.000 0.434 190 Q N 0.271 119.920 119.800 -0.253 0.000 2.211 190 Q HA 0.196 4.540 4.340 0.005 0.000 0.301 190 Q C -0.802 175.034 176.000 -0.273 0.000 0.884 190 Q CA 0.004 55.680 55.803 -0.212 0.000 1.115 190 Q CB 0.841 29.504 28.738 -0.126 0.000 1.217 190 Q HN 0.101 nan 8.270 nan 0.000 0.451 191 T N 0.864 115.188 114.554 -0.382 0.000 2.728 191 T HA 0.211 4.565 4.350 0.005 0.000 0.296 191 T C 1.147 175.629 174.700 -0.364 0.000 0.940 191 T CA -0.189 61.655 62.100 -0.426 0.000 1.013 191 T CB 1.472 69.955 68.868 -0.640 0.000 0.912 191 T HN 0.123 nan 8.240 nan 0.000 0.484 192 R N 3.420 123.700 120.500 -0.366 0.000 2.066 192 R HA 0.131 4.474 4.340 0.005 0.000 0.224 192 R C 0.255 176.305 176.300 -0.417 0.000 1.122 192 R CA 0.881 56.712 56.100 -0.449 0.000 0.974 192 R CB 0.091 29.994 30.300 -0.663 0.000 0.871 192 R HN 0.480 nan 8.270 nan 0.000 0.435 193 V N 2.258 121.928 119.914 -0.408 0.000 2.357 193 V HA 0.334 4.457 4.120 0.005 0.000 0.284 193 V C -0.994 174.991 176.094 -0.181 0.000 1.018 193 V CA -0.985 61.146 62.300 -0.282 0.000 0.841 193 V CB 1.360 33.042 31.823 -0.235 0.000 0.991 193 V HN 0.112 nan 8.190 nan 0.000 0.437 194 L N 7.352 128.486 121.223 -0.149 0.000 2.257 194 L HA 0.602 4.945 4.340 0.005 0.000 0.290 194 L C -0.442 176.426 176.870 -0.003 0.000 1.044 194 L CA 0.342 55.128 54.840 -0.089 0.000 0.810 194 L CB 0.735 42.718 42.059 -0.127 0.000 1.193 194 L HN 0.526 nan 8.230 nan 0.000 0.425 195 I N 4.912 125.511 120.570 0.048 0.000 2.330 195 I HA 0.307 4.480 4.170 0.005 0.000 0.289 195 I C -0.330 175.815 176.117 0.045 0.000 1.001 195 I CA -0.586 60.748 61.300 0.055 0.000 1.193 195 I CB 1.364 39.407 38.000 0.072 0.000 1.345 195 I HN 0.589 nan 8.210 nan 0.000 0.461 196 N N 7.481 126.176 118.700 -0.008 0.000 2.426 196 N HA 0.409 5.152 4.740 0.005 0.000 0.257 196 N C -0.485 174.983 175.510 -0.070 0.000 1.002 196 N CA -0.117 52.903 53.050 -0.051 0.000 0.942 196 N CB 0.969 39.397 38.487 -0.099 0.000 1.112 196 N HN 0.590 nan 8.380 nan 0.000 0.499 197 L N 3.494 124.680 121.223 -0.062 0.000 3.366 197 L HA 0.323 4.666 4.340 0.005 0.000 0.304 197 L C -0.256 176.569 176.870 -0.076 0.000 1.292 197 L CA -0.213 54.597 54.840 -0.049 0.000 1.012 197 L CB 0.248 42.303 42.059 -0.007 0.000 1.414 197 L HN 0.364 nan 8.230 nan 0.000 0.603 198 L N 1.956 123.077 121.223 -0.170 0.000 2.452 198 L HA 0.309 4.652 4.340 0.005 0.000 0.267 198 L C -1.858 174.974 176.870 -0.063 0.000 1.188 198 L CA -1.463 53.246 54.840 -0.219 0.000 0.821 198 L CB 0.322 42.128 42.059 -0.422 0.000 1.102 198 L HN -0.067 nan 8.230 nan 0.000 0.470 199 P HA 0.103 nan 4.420 nan 0.000 0.284 199 P C -1.283 176.135 177.300 0.197 0.000 1.258 199 P CA -0.655 62.477 63.100 0.053 0.000 0.824 199 P CB 0.870 32.520 31.700 -0.083 0.000 1.038 200 N N 1.446 120.233 118.700 0.146 0.000 2.405 200 N HA 0.183 4.927 4.740 0.005 0.000 0.260 200 N C -0.535 175.002 175.510 0.046 0.000 1.152 200 N CA 0.183 53.242 53.050 0.016 0.000 0.948 200 N CB -0.278 38.128 38.487 -0.135 0.000 1.111 200 N HN 0.452 nan 8.380 nan 0.000 0.485 201 T N -0.682 113.917 114.554 0.075 0.000 2.887 201 T HA 0.657 5.010 4.350 0.005 0.000 0.292 201 T C 1.079 175.810 174.700 0.051 0.000 1.087 201 T CA -0.387 61.755 62.100 0.069 0.000 1.009 201 T CB 0.985 69.914 68.868 0.102 0.000 1.203 201 T HN 0.240 nan 8.240 nan 0.000 0.518 202 A N 0.134 122.980 122.820 0.042 0.000 1.972 202 A HA -0.062 4.261 4.320 0.005 0.000 0.219 202 A C 2.135 179.746 177.584 0.045 0.000 1.169 202 A CA 1.613 53.669 52.037 0.031 0.000 0.635 202 A CB -1.075 17.939 19.000 0.023 0.000 0.810 202 A HN 0.768 nan 8.150 nan 0.000 0.446 203 Q N -0.632 119.203 119.800 0.059 0.000 2.297 203 Q HA -0.048 4.296 4.340 0.005 0.000 0.204 203 Q C 2.052 178.109 176.000 0.094 0.000 0.962 203 Q CA 1.853 57.697 55.803 0.068 0.000 0.879 203 Q CB -0.400 28.376 28.738 0.063 0.000 0.947 203 Q HN 0.858 nan 8.270 nan 0.000 0.462 204 T N -4.187 110.436 114.554 0.115 0.000 3.014 204 T HA 0.211 4.564 4.350 0.005 0.000 0.250 204 T C 0.694 175.524 174.700 0.217 0.000 1.060 204 T CA -0.315 61.894 62.100 0.182 0.000 1.040 204 T CB -0.094 68.913 68.868 0.233 0.000 0.971 204 T HN -0.108 nan 8.240 nan 0.000 0.497 205 V N 2.620 122.600 119.914 0.111 0.000 2.644 205 V HA 0.374 4.498 4.120 0.005 0.000 0.305 205 V C 1.775 177.903 176.094 0.058 0.000 1.053 205 V CA 1.278 63.601 62.300 0.039 0.000 1.186 205 V CB -0.372 31.445 31.823 -0.010 0.000 0.895 205 V HN 0.915 nan 8.190 nan 0.000 0.490 206 G N 3.913 112.743 108.800 0.051 0.000 2.155 206 G HA2 -0.313 3.650 3.960 0.005 0.000 0.257 206 G HA3 -0.313 3.650 3.960 0.005 0.000 0.257 206 G C 0.754 175.677 174.900 0.038 0.000 0.983 206 G CA 0.539 45.660 45.100 0.035 0.000 0.676 206 G HN 0.786 nan 8.290 nan 0.000 0.528 207 I N 0.069 120.682 120.570 0.072 0.000 2.226 207 I HA 0.073 4.246 4.170 0.005 0.000 0.245 207 I C 1.390 177.494 176.117 -0.021 0.000 1.100 207 I CA 1.042 62.359 61.300 0.029 0.000 1.374 207 I CB 0.032 38.059 38.000 0.045 0.000 1.057 207 I HN 0.287 nan 8.210 nan 0.000 0.413 208 I N 3.230 123.793 120.570 -0.012 0.000 2.243 208 I HA 0.048 4.221 4.170 0.005 0.000 0.297 208 I C -0.400 175.692 176.117 -0.042 0.000 1.161 208 I CA -0.417 60.855 61.300 -0.045 0.000 1.298 208 I CB -0.685 37.287 38.000 -0.047 0.000 1.475 208 I HN 0.381 nan 8.210 nan 0.000 0.561 209 N N 2.541 121.211 118.700 -0.050 0.000 2.815 209 N HA 0.233 4.976 4.740 0.005 0.000 0.315 209 N C 0.897 176.373 175.510 -0.058 0.000 1.320 209 N CA -0.564 52.459 53.050 -0.044 0.000 0.846 209 N CB 0.496 38.964 38.487 -0.032 0.000 1.344 209 N HN 0.226 nan 8.380 nan 0.000 0.593 210 S N -1.156 114.514 115.700 -0.050 0.000 2.387 210 S HA -0.265 4.208 4.470 0.005 0.000 0.230 210 S C 1.395 175.957 174.600 -0.064 0.000 1.035 210 S CA 1.613 59.779 58.200 -0.056 0.000 1.014 210 S CB -0.597 62.577 63.200 -0.043 0.000 0.836 210 S HN 0.747 nan 8.310 nan 0.000 0.466 211 E N 0.874 121.038 120.200 -0.060 0.000 2.112 211 E HA -0.003 4.351 4.350 0.005 0.000 0.190 211 E C 2.110 178.658 176.600 -0.086 0.000 0.979 211 E CA 0.827 57.188 56.400 -0.066 0.000 0.814 211 E CB -0.211 29.457 29.700 -0.054 0.000 0.762 211 E HN 0.664 nan 8.360 nan 0.000 0.460 212 L N 0.561 121.727 121.223 -0.095 0.000 2.056 212 L HA -0.124 4.219 4.340 0.005 0.000 0.207 212 L C 2.127 178.915 176.870 -0.135 0.000 1.078 212 L CA 1.015 55.779 54.840 -0.126 0.000 0.749 212 L CB -0.123 41.857 42.059 -0.133 0.000 0.901 212 L HN 0.205 nan 8.230 nan 0.000 0.433 213 L N -0.097 121.053 121.223 -0.121 0.000 2.131 213 L HA -0.212 4.131 4.340 0.005 0.000 0.210 213 L C 2.070 178.859 176.870 -0.135 0.000 1.092 213 L CA 1.031 55.791 54.840 -0.134 0.000 0.759 213 L CB -0.776 41.211 42.059 -0.120 0.000 0.903 213 L HN 0.309 nan 8.230 nan 0.000 0.435 214 D N -0.195 120.136 120.400 -0.114 0.000 2.264 214 D HA -0.158 4.485 4.640 0.005 0.000 0.208 214 D C 2.141 178.371 176.300 -0.117 0.000 0.966 214 D CA 0.941 54.877 54.000 -0.106 0.000 0.864 214 D CB 0.009 40.758 40.800 -0.085 0.000 0.933 214 D HN 0.459 nan 8.370 nan 0.000 0.499 215 Q N -0.322 119.399 119.800 -0.132 0.000 2.432 215 Q HA 0.112 4.455 4.340 0.005 0.000 0.205 215 Q C 0.673 176.567 176.000 -0.178 0.000 0.945 215 Q CA 0.058 55.774 55.803 -0.144 0.000 0.924 215 Q CB 0.607 29.256 28.738 -0.149 0.000 1.016 215 Q HN 0.271 nan 8.270 nan 0.000 0.503 216 L N 2.009 123.117 121.223 -0.191 0.000 2.466 216 L HA 0.226 4.569 4.340 0.005 0.000 0.257 216 L C -1.967 174.782 176.870 -0.202 0.000 1.189 216 L CA -2.055 52.650 54.840 -0.225 0.000 0.813 216 L CB 0.031 41.947 42.059 -0.238 0.000 1.118 216 L HN -0.042 nan 8.230 nan 0.000 0.471 217 P HA 0.121 nan 4.420 nan 0.000 0.276 217 P C -1.403 175.775 177.300 -0.204 0.000 1.261 217 P CA -0.594 62.392 63.100 -0.190 0.000 0.800 217 P CB 0.535 32.119 31.700 -0.193 0.000 1.066 218 D N -0.509 119.786 120.400 -0.175 0.000 2.372 218 D HA 0.297 4.941 4.640 0.005 0.000 0.243 218 D C 1.382 177.542 176.300 -0.233 0.000 1.121 218 D CA 0.852 54.744 54.000 -0.181 0.000 0.898 218 D CB -0.110 40.610 40.800 -0.132 0.000 1.202 218 D HN 0.707 nan 8.370 nan 0.000 0.428 219 G N 0.240 108.872 108.800 -0.279 0.000 2.176 219 G HA2 -0.106 3.857 3.960 0.005 0.000 0.252 219 G HA3 -0.106 3.857 3.960 0.005 0.000 0.252 219 G C 0.474 175.004 174.900 -0.617 0.000 1.024 219 G CA 0.326 45.193 45.100 -0.387 0.000 0.755 219 G HN 0.784 nan 8.290 nan 0.000 0.507 220 A N -0.886 121.604 122.820 -0.551 0.000 2.259 220 A HA 0.854 5.178 4.320 0.005 0.000 0.278 220 A C -0.214 176.882 177.584 -0.814 0.000 1.107 220 A CA -0.185 51.507 52.037 -0.575 0.000 0.828 220 A CB 0.667 19.436 19.000 -0.386 0.000 1.111 220 A HN 0.901 nan 8.150 nan 0.000 0.498 221 Y N -1.706 118.251 120.300 -0.571 0.000 2.492 221 Y HA 0.516 5.069 4.550 0.004 0.000 0.346 221 Y C -0.379 175.211 175.900 -0.517 0.000 0.997 221 Y CA -0.885 56.768 58.100 -0.744 0.000 1.025 221 Y CB 2.309 39.904 38.460 -1.442 0.000 1.263 221 Y HN 0.333 nan 8.280 nan 0.000 0.454 222 V N 4.251 124.037 119.914 -0.212 0.000 2.378 222 V HA 0.347 4.471 4.120 0.005 0.000 0.288 222 V C -1.112 175.044 176.094 0.103 0.000 1.016 222 V CA -0.616 61.641 62.300 -0.072 0.000 0.840 222 V CB 1.595 33.364 31.823 -0.091 0.000 0.994 222 V HN 0.517 nan 8.190 nan 0.000 0.431 223 L N 5.604 126.915 121.223 0.147 0.000 2.301 223 L HA 0.594 4.937 4.340 0.005 0.000 0.278 223 L C -0.332 176.548 176.870 0.016 0.000 1.022 223 L CA -0.112 54.845 54.840 0.195 0.000 0.854 223 L CB 1.073 43.294 42.059 0.271 0.000 1.226 223 L HN 0.627 nan 8.230 nan 0.000 0.429 224 N N 4.753 123.421 118.700 -0.055 0.000 2.485 224 N HA 0.335 5.078 4.740 0.005 0.000 0.243 224 N C -0.139 175.244 175.510 -0.212 0.000 0.987 224 N CA -0.129 52.843 53.050 -0.129 0.000 0.940 224 N CB 0.721 39.114 38.487 -0.156 0.000 1.122 224 N HN 0.731 nan 8.380 nan 0.000 0.509 225 L N 1.974 123.076 121.223 -0.202 0.000 2.906 225 L HA 0.444 4.787 4.340 0.005 0.000 0.255 225 L C 1.157 177.921 176.870 -0.176 0.000 1.166 225 L CA -0.103 54.577 54.840 -0.267 0.000 0.977 225 L CB 0.197 42.078 42.059 -0.297 0.000 1.313 225 L HN 0.538 nan 8.230 nan 0.000 0.549 226 A N -0.087 122.674 122.820 -0.099 0.000 2.930 226 A HA 0.495 4.818 4.320 0.005 0.000 0.213 226 A C 0.519 178.119 177.584 0.027 0.000 2.276 226 A CA 0.146 52.191 52.037 0.013 0.000 1.182 226 A CB 0.438 19.491 19.000 0.087 0.000 1.301 226 A HN 0.073 nan 8.150 nan 0.000 0.481 227 R N -1.219 119.369 120.500 0.147 0.000 2.750 227 R HA 0.422 4.766 4.340 0.005 0.000 0.281 227 R C 1.008 177.260 176.300 -0.081 0.000 0.972 227 R CA 0.073 56.156 56.100 -0.029 0.000 0.912 227 R CB 1.205 31.403 30.300 -0.169 0.000 1.187 227 R HN 0.540 nan 8.270 nan 0.000 0.464 228 G N 0.457 109.203 108.800 -0.090 0.000 2.450 228 G HA2 -0.194 3.769 3.960 0.005 0.000 0.220 228 G HA3 -0.194 3.769 3.960 0.005 0.000 0.220 228 G C 1.102 175.958 174.900 -0.073 0.000 1.130 228 G CA 1.214 46.268 45.100 -0.078 0.000 0.760 228 G HN 0.428 nan 8.290 nan 0.000 0.557 229 V N -2.203 117.633 119.914 -0.131 0.000 3.141 229 V HA 0.005 4.128 4.120 0.005 0.000 0.265 229 V C 2.034 178.060 176.094 -0.112 0.000 1.126 229 V CA 1.777 64.000 62.300 -0.129 0.000 1.141 229 V CB -1.094 30.629 31.823 -0.167 0.000 0.743 229 V HN 0.487 nan 8.190 nan 0.000 0.492 230 H N -0.090 118.958 119.070 -0.038 0.000 2.495 230 H HA 0.262 4.819 4.556 0.002 0.000 0.287 230 H C 0.521 175.821 175.328 -0.046 0.000 1.033 230 H CA 0.781 56.807 56.048 -0.038 0.000 1.307 230 H CB 0.400 30.136 29.762 -0.043 0.000 1.401 230 H HN 0.439 nan 8.280 nan 0.000 0.555 231 V N 1.165 121.108 119.914 0.049 0.000 2.459 231 V HA 0.104 4.227 4.120 0.005 0.000 0.295 231 V C -0.190 175.899 176.094 -0.009 0.000 1.029 231 V CA -0.857 61.443 62.300 -0.000 0.000 0.874 231 V CB 1.810 33.609 31.823 -0.040 0.000 0.985 231 V HN 0.165 nan 8.190 nan 0.000 0.438 232 Q N 2.637 122.429 119.800 -0.012 0.000 2.402 232 Q HA 0.190 4.533 4.340 0.005 0.000 0.238 232 Q C 1.100 177.091 176.000 -0.014 0.000 1.126 232 Q CA 0.234 56.031 55.803 -0.011 0.000 0.904 232 Q CB 0.567 29.296 28.738 -0.014 0.000 1.357 232 Q HN 0.735 nan 8.270 nan 0.000 0.491 233 E N 2.000 122.198 120.200 -0.003 0.000 2.097 233 E HA -0.306 4.047 4.350 0.005 0.000 0.196 233 E C 1.354 177.953 176.600 -0.002 0.000 1.000 233 E CA 1.338 57.739 56.400 0.001 0.000 0.804 233 E CB -0.043 29.673 29.700 0.027 0.000 0.740 233 E HN 0.764 nan 8.360 nan 0.000 0.454 234 A N 1.693 124.515 122.820 0.003 0.000 1.933 234 A HA -0.212 4.111 4.320 0.005 0.000 0.218 234 A C 1.625 179.203 177.584 -0.010 0.000 1.175 234 A CA 1.770 53.810 52.037 0.004 0.000 0.628 234 A CB -0.304 18.701 19.000 0.008 0.000 0.814 234 A HN 0.093 nan 8.150 nan 0.000 0.444 235 D N -0.466 119.922 120.400 -0.020 0.000 2.178 235 D HA -0.092 4.552 4.640 0.005 0.000 0.202 235 D C 1.766 178.036 176.300 -0.051 0.000 0.974 235 D CA 0.862 54.841 54.000 -0.034 0.000 0.841 235 D CB -0.383 40.395 40.800 -0.037 0.000 0.953 235 D HN 0.355 nan 8.370 nan 0.000 0.478 236 L N 0.477 121.667 121.223 -0.055 0.000 1.976 236 L HA -0.124 4.219 4.340 0.005 0.000 0.209 236 L C 2.183 178.994 176.870 -0.098 0.000 1.071 236 L CA 1.417 56.207 54.840 -0.082 0.000 0.746 236 L CB -0.490 41.522 42.059 -0.078 0.000 0.890 236 L HN -0.002 nan 8.230 nan 0.000 0.432 237 L N -0.783 120.396 121.223 -0.073 0.000 2.079 237 L HA -0.239 4.105 4.340 0.005 0.000 0.210 237 L C 2.646 179.503 176.870 -0.022 0.000 1.081 237 L CA 1.229 56.034 54.840 -0.059 0.000 0.752 237 L CB -0.909 41.163 42.059 0.021 0.000 0.896 237 L HN 0.410 nan 8.230 nan 0.000 0.433 238 A N -0.069 122.739 122.820 -0.020 0.000 1.902 238 A HA -0.163 4.160 4.320 0.005 0.000 0.217 238 A C 2.534 180.097 177.584 -0.035 0.000 1.181 238 A CA 1.719 53.747 52.037 -0.015 0.000 0.623 238 A CB -0.718 18.270 19.000 -0.019 0.000 0.818 238 A HN 0.399 nan 8.150 nan 0.000 0.443 239 A N -0.427 122.354 122.820 -0.064 0.000 1.933 239 A HA -0.005 4.318 4.320 0.005 0.000 0.218 239 A C 2.157 179.680 177.584 -0.101 0.000 1.175 239 A CA 1.427 53.410 52.037 -0.090 0.000 0.628 239 A CB -0.549 18.382 19.000 -0.114 0.000 0.814 239 A HN 0.469 nan 8.150 nan 0.000 0.444 240 L N -0.601 120.554 121.223 -0.112 0.000 2.093 240 L HA -0.154 4.189 4.340 0.005 0.000 0.208 240 L C 1.780 178.654 176.870 0.007 0.000 1.085 240 L CA 1.315 56.086 54.840 -0.115 0.000 0.755 240 L CB -0.433 41.452 42.059 -0.291 0.000 0.904 240 L HN 0.321 nan 8.230 nan 0.000 0.435 241 D N -0.948 119.484 120.400 0.053 0.000 2.234 241 D HA -0.090 4.553 4.640 0.005 0.000 0.205 241 D C 2.271 178.583 176.300 0.020 0.000 0.962 241 D CA 1.412 55.461 54.000 0.081 0.000 0.855 241 D CB 0.128 40.985 40.800 0.095 0.000 0.951 241 D HN 0.309 nan 8.370 nan 0.000 0.500 242 S N -0.913 114.781 115.700 -0.011 0.000 2.562 242 S HA 0.232 4.705 4.470 0.005 0.000 0.221 242 S C 1.778 176.352 174.600 -0.043 0.000 0.975 242 S CA 0.867 59.051 58.200 -0.027 0.000 0.918 242 S CB 0.535 63.713 63.200 -0.037 0.000 0.772 242 S HN 0.287 nan 8.310 nan 0.000 0.531 243 G N 1.730 110.497 108.800 -0.055 0.000 2.258 243 G HA2 -0.364 3.600 3.960 0.005 0.000 0.233 243 G HA3 -0.364 3.600 3.960 0.005 0.000 0.233 243 G C 0.878 175.703 174.900 -0.125 0.000 1.006 243 G CA 0.570 45.623 45.100 -0.079 0.000 0.620 243 G HN 0.568 nan 8.290 nan 0.000 0.511 244 K N 0.633 120.958 120.400 -0.124 0.000 2.059 244 K HA 0.071 4.394 4.320 0.005 0.000 0.212 244 K C 1.110 177.577 176.600 -0.222 0.000 1.050 244 K CA 1.423 57.616 56.287 -0.156 0.000 0.927 244 K CB -0.325 32.094 32.500 -0.135 0.000 0.714 244 K HN 0.493 nan 8.250 nan 0.000 0.447 245 L N 0.880 121.966 121.223 -0.228 0.000 2.309 245 L HA 0.253 4.596 4.340 0.005 0.000 0.282 245 L C 0.824 177.491 176.870 -0.338 0.000 1.036 245 L CA -0.575 54.075 54.840 -0.318 0.000 0.806 245 L CB 1.612 43.510 42.059 -0.269 0.000 1.220 245 L HN 0.026 nan 8.230 nan 0.000 0.429 246 K N 1.552 121.624 120.400 -0.548 0.000 2.242 246 K HA 0.271 4.595 4.320 0.005 0.000 0.200 246 K C 0.330 176.733 176.600 -0.328 0.000 1.050 246 K CA 0.704 56.705 56.287 -0.477 0.000 0.981 246 K CB 0.514 32.566 32.500 -0.747 0.000 0.795 246 K HN 0.732 nan 8.250 nan 0.000 0.477 247 G N -1.417 107.122 108.800 -0.436 0.000 2.608 247 G HA2 0.677 4.641 3.960 0.005 0.000 0.291 247 G HA3 0.677 4.641 3.960 0.005 0.000 0.291 247 G C -1.706 173.153 174.900 -0.067 0.000 1.425 247 G CA -0.444 44.605 45.100 -0.084 0.000 0.787 247 G HN 0.300 nan 8.290 nan 0.000 0.484 251 D N 0.826 121.038 120.400 -0.313 0.000 2.441 251 D HA 0.285 4.928 4.640 0.005 0.000 0.210 251 D C -0.301 175.836 176.300 -0.271 0.000 1.102 251 D CA 0.400 54.310 54.000 -0.150 0.000 0.840 251 D CB 1.033 41.714 40.800 -0.198 0.000 0.990 251 D HN 0.305 nan 8.370 nan 0.000 0.505 252 V N -2.226 117.268 119.914 -0.700 0.000 3.049 252 V HA 0.759 4.882 4.120 0.005 0.000 0.309 252 V C -0.885 174.681 176.094 -0.879 0.000 1.148 252 V CA -1.021 60.974 62.300 -0.508 0.000 0.990 252 V CB 1.607 33.188 31.823 -0.402 0.000 1.039 252 V HN -0.086 nan 8.190 nan 0.000 0.430 253 F N -0.040 119.887 119.950 -0.038 0.000 2.685 253 F HA 0.589 5.119 4.527 0.005 0.000 0.315 253 F C 1.577 177.366 175.800 -0.018 0.000 1.126 253 F CA -0.254 57.723 58.000 -0.039 0.000 0.950 253 F CB 1.912 40.877 39.000 -0.060 0.000 1.360 253 F HN 0.661 nan 8.300 nan 0.000 0.469 254 S N -0.177 115.636 115.700 0.189 0.000 2.368 254 S HA -0.177 4.296 4.470 0.005 0.000 0.226 254 S C 0.196 174.855 174.600 0.098 0.000 1.044 254 S CA 1.196 59.455 58.200 0.099 0.000 1.062 254 S CB -0.507 62.740 63.200 0.079 0.000 0.931 254 S HN 0.641 nan 8.310 nan 0.000 0.440 255 Q N 0.705 120.576 119.800 0.118 0.000 2.337 255 Q HA 0.589 4.932 4.340 0.005 0.000 0.270 255 Q C -1.524 174.539 176.000 0.105 0.000 1.043 255 Q CA -0.306 55.551 55.803 0.091 0.000 0.794 255 Q CB 2.238 31.016 28.738 0.066 0.000 1.281 255 Q HN 0.454 nan 8.270 nan 0.000 0.446 256 E N 2.475 122.740 120.200 0.109 0.000 2.241 256 E HA 0.376 4.729 4.350 0.005 0.000 0.263 256 E C -2.337 174.315 176.600 0.087 0.000 0.882 256 E CA -1.825 54.647 56.400 0.120 0.000 0.769 256 E CB 1.413 31.235 29.700 0.205 0.000 1.185 256 E HN 0.378 nan 8.360 nan 0.000 0.415 257 P HA 0.040 nan 4.420 nan 0.000 0.268 257 P C -0.929 176.411 177.300 0.066 0.000 1.205 257 P CA -0.602 62.545 63.100 0.079 0.000 0.771 257 P CB 0.400 32.154 31.700 0.091 0.000 0.858 258 L N 5.613 126.841 121.223 0.009 0.000 2.410 258 L HA 0.278 4.621 4.340 0.005 0.000 0.273 258 L C -2.183 174.837 176.870 0.250 0.000 1.144 258 L CA -1.603 53.230 54.840 -0.012 0.000 0.863 258 L CB -0.305 41.477 42.059 -0.462 0.000 1.140 258 L HN 0.314 nan 8.230 nan 0.000 0.463 259 P HA 0.025 nan 4.420 nan 0.000 0.265 259 P C -0.167 177.334 177.300 0.335 0.000 1.193 259 P CA 0.097 63.316 63.100 0.198 0.000 0.765 259 P CB 0.407 32.184 31.700 0.127 0.000 0.823 260 Q N 1.173 121.027 119.800 0.088 0.000 2.439 260 Q HA -0.199 4.144 4.340 0.005 0.000 0.211 260 Q C 1.407 177.390 176.000 -0.029 0.000 0.978 260 Q CA 1.048 56.736 55.803 -0.191 0.000 0.897 260 Q CB -0.091 28.471 28.738 -0.294 0.000 0.956 260 Q HN 0.606 nan 8.270 nan 0.000 0.483 261 E N 0.284 120.542 120.200 0.097 0.000 2.479 261 E HA 0.021 4.375 4.350 0.005 0.000 0.193 261 E C -0.163 176.544 176.600 0.179 0.000 1.049 261 E CA -0.258 56.205 56.400 0.104 0.000 0.870 261 E CB 0.476 30.214 29.700 0.064 0.000 0.944 261 E HN -0.010 nan 8.360 nan 0.000 0.492 262 S N 1.327 117.204 115.700 0.296 0.000 2.531 262 S HA 0.097 4.571 4.470 0.005 0.000 0.279 262 S C -1.601 173.165 174.600 0.277 0.000 1.305 262 S CA -1.434 56.909 58.200 0.237 0.000 1.058 262 S CB 0.955 64.241 63.200 0.143 0.000 0.899 262 S HN 0.101 nan 8.310 nan 0.000 0.493 263 P HA -0.006 nan 4.420 nan 0.000 0.237 263 P C 1.313 178.718 177.300 0.175 0.000 1.178 263 P CA 0.502 63.706 63.100 0.173 0.000 0.766 263 P CB 0.026 31.805 31.700 0.132 0.000 0.876 264 L N -2.179 119.097 121.223 0.088 0.000 2.083 264 L HA -0.105 4.238 4.340 0.005 0.000 0.209 264 L C 2.529 179.437 176.870 0.063 0.000 1.083 264 L CA 1.637 56.496 54.840 0.030 0.000 0.752 264 L CB -1.080 40.929 42.059 -0.084 0.000 0.899 264 L HN -0.003 nan 8.230 nan 0.000 0.433 265 W N 0.373 121.722 121.300 0.081 0.000 2.325 265 W HA -0.225 4.439 4.660 0.007 0.000 0.299 265 W C 2.595 179.160 176.519 0.076 0.000 1.215 265 W CA 0.941 58.321 57.345 0.058 0.000 1.244 265 W CB -0.149 29.323 29.460 0.020 0.000 1.140 265 W HN 0.047 nan 8.180 nan 0.000 0.523 266 R N -1.665 119.029 120.500 0.324 0.000 2.308 266 R HA 0.036 4.379 4.340 0.005 0.000 0.202 266 R C 0.590 176.988 176.300 0.163 0.000 0.898 266 R CA -0.135 56.088 56.100 0.206 0.000 1.046 266 R CB -0.241 30.147 30.300 0.145 0.000 1.026 266 R HN -0.007 nan 8.270 nan 0.000 0.512 267 H N 3.634 122.774 119.070 0.117 0.000 3.026 267 H HA 0.035 4.595 4.556 0.006 0.000 0.289 267 H C -1.511 173.877 175.328 0.100 0.000 1.022 267 H CA -1.596 54.506 56.048 0.091 0.000 1.477 267 H CB 1.374 31.181 29.762 0.074 0.000 1.510 267 H HN -0.013 nan 8.280 nan 0.000 0.535 268 P HA -0.073 nan 4.420 nan 0.000 0.226 268 P C 0.485 177.939 177.300 0.258 0.000 1.153 268 P CA 0.884 64.088 63.100 0.172 0.000 0.777 268 P CB 0.279 32.028 31.700 0.081 0.000 0.794 269 R N -0.327 120.421 120.500 0.414 0.000 2.586 269 R HA 0.295 4.638 4.340 0.005 0.000 0.306 269 R C -0.396 176.042 176.300 0.230 0.000 1.079 269 R CA -0.087 56.202 56.100 0.313 0.000 1.083 269 R CB 0.556 31.025 30.300 0.282 0.000 1.306 269 R HN -0.019 nan 8.270 nan 0.000 0.567 270 V N 1.284 121.330 119.914 0.221 0.000 2.327 270 V HA 0.405 4.528 4.120 0.005 0.000 0.272 270 V C 0.249 176.442 176.094 0.164 0.000 1.019 270 V CA -0.864 61.528 62.300 0.153 0.000 0.814 270 V CB 1.055 32.930 31.823 0.087 0.000 1.040 270 V HN 0.317 nan 8.190 nan 0.000 0.440 274 P HA 0.206 nan 4.420 nan 0.000 0.230 274 P C 0.176 177.673 177.300 0.328 0.000 1.791 274 P CA 0.386 63.643 63.100 0.261 0.000 1.020 274 P CB -1.376 30.440 31.700 0.192 0.000 1.977 275 H N 2.200 121.412 119.070 0.236 0.000 2.496 275 H HA -0.174 4.384 4.556 0.003 0.000 0.323 275 H C 0.160 175.577 175.328 0.149 0.000 1.054 275 H CA -0.019 56.134 56.048 0.175 0.000 1.095 275 H CB -0.919 28.948 29.762 0.175 0.000 1.595 275 H HN 0.349 nan 8.280 nan 0.000 0.388 276 I N -1.698 119.051 120.570 0.298 0.000 3.994 276 I HA 0.450 4.623 4.170 0.005 0.000 0.323 276 I C 1.649 177.901 176.117 0.226 0.000 1.501 276 I CA 0.330 61.776 61.300 0.243 0.000 1.112 276 I CB 0.001 38.118 38.000 0.194 0.000 1.254 276 I HN 0.278 nan 8.210 nan 0.000 0.495 277 A N 1.504 124.445 122.820 0.202 0.000 1.883 277 A HA 0.533 4.856 4.320 0.005 0.000 0.217 277 A C 1.402 179.074 177.584 0.145 0.000 1.186 277 A CA 1.568 53.705 52.037 0.166 0.000 0.624 277 A CB -0.551 18.363 19.000 -0.144 0.000 0.822 277 A HN 0.756 nan 8.150 nan 0.000 0.444 278 A N -1.482 121.408 122.820 0.116 0.000 2.520 278 A HA 0.584 4.907 4.320 0.005 0.000 0.298 278 A C -0.671 176.973 177.584 0.100 0.000 1.051 278 A CA 0.093 52.189 52.037 0.098 0.000 0.690 278 A CB 1.244 20.284 19.000 0.067 0.000 1.281 278 A HN 1.486 nan 8.150 nan 0.000 0.402 279 V N -0.779 119.187 119.914 0.086 0.000 2.876 279 V HA 0.864 4.987 4.120 0.005 0.000 0.312 279 V C 0.114 176.254 176.094 0.077 0.000 1.085 279 V CA -0.317 62.034 62.300 0.086 0.000 0.945 279 V CB 1.232 33.130 31.823 0.125 0.000 1.017 279 V HN 1.168 nan 8.190 nan 0.000 0.428 280 T N 2.696 117.307 114.554 0.096 0.000 2.856 280 T HA 0.326 4.679 4.350 0.005 0.000 0.306 280 T C 0.127 174.861 174.700 0.058 0.000 1.062 280 T CA -0.338 61.821 62.100 0.098 0.000 1.083 280 T CB 0.170 69.138 68.868 0.166 0.000 0.984 280 T HN 0.776 nan 8.240 nan 0.000 0.542 281 R N 4.821 125.335 120.500 0.023 0.000 2.207 281 R HA 0.265 4.608 4.340 0.005 0.000 0.334 281 R C -1.814 174.443 176.300 -0.072 0.000 1.013 281 R CA -2.658 53.411 56.100 -0.051 0.000 0.858 281 R CB 0.692 30.966 30.300 -0.042 0.000 1.094 281 R HN 0.499 nan 8.270 nan 0.000 0.457 282 P HA -0.239 nan 4.420 nan 0.000 0.216 282 P C 0.981 178.139 177.300 -0.237 0.000 1.157 282 P CA 1.981 64.838 63.100 -0.404 0.000 0.880 282 P CB 0.307 31.480 31.700 -0.879 0.000 0.791 283 A N -0.382 122.371 122.820 -0.112 0.000 1.930 283 A HA -0.219 4.104 4.320 0.005 0.000 0.217 283 A C 2.116 179.683 177.584 -0.030 0.000 1.175 283 A CA 1.562 53.579 52.037 -0.034 0.000 0.627 283 A CB -1.025 17.971 19.000 -0.008 0.000 0.815 283 A HN 0.215 nan 8.150 nan 0.000 0.443 284 E N -0.229 119.964 120.200 -0.011 0.000 2.107 284 E HA -0.044 4.309 4.350 0.005 0.000 0.191 284 E C 2.326 178.981 176.600 0.092 0.000 0.982 284 E CA 0.768 57.188 56.400 0.033 0.000 0.809 284 E CB -0.253 29.465 29.700 0.030 0.000 0.756 284 E HN 0.610 nan 8.360 nan 0.000 0.459 285 A N 1.787 124.675 122.820 0.113 0.000 1.877 285 A HA -0.162 4.161 4.320 0.005 0.000 0.216 285 A C 2.168 179.868 177.584 0.194 0.000 1.186 285 A CA 0.982 53.162 52.037 0.239 0.000 0.620 285 A CB -0.404 18.827 19.000 0.385 0.000 0.822 285 A HN 0.097 nan 8.150 nan 0.000 0.443 286 I N 0.484 121.086 120.570 0.053 0.000 2.286 286 I HA -0.221 3.953 4.170 0.005 0.000 0.248 286 I C 2.162 178.247 176.117 -0.053 0.000 1.115 286 I CA 2.164 63.446 61.300 -0.030 0.000 1.392 286 I CB -1.463 36.447 38.000 -0.151 0.000 1.065 286 I HN 0.471 nan 8.210 nan 0.000 0.418 287 D N 0.316 120.707 120.400 -0.015 0.000 2.104 287 D HA -0.297 4.347 4.640 0.005 0.000 0.194 287 D C 2.326 178.621 176.300 -0.008 0.000 0.994 287 D CA 1.479 55.469 54.000 -0.016 0.000 0.830 287 D CB -0.238 40.571 40.800 0.016 0.000 0.959 287 D HN 0.333 nan 8.370 nan 0.000 0.452 288 Y N 0.942 121.220 120.300 -0.036 0.000 2.114 288 Y HA -0.115 4.438 4.550 0.005 0.000 0.284 288 Y C 2.072 177.906 175.900 -0.109 0.000 1.143 288 Y CA 1.661 59.744 58.100 -0.028 0.000 1.135 288 Y CB -0.564 37.920 38.460 0.039 0.000 0.980 288 Y HN 0.056 nan 8.280 nan 0.000 0.499 289 I N 0.292 120.584 120.570 -0.463 0.000 2.127 289 I HA -0.383 3.791 4.170 0.005 0.000 0.241 289 I C 2.694 178.360 176.117 -0.752 0.000 1.075 289 I CA 1.865 62.659 61.300 -0.843 0.000 1.334 289 I CB -0.872 36.783 38.000 -0.575 0.000 1.040 289 I HN 0.398 nan 8.210 nan 0.000 0.405 290 S N 1.836 117.276 115.700 -0.434 0.000 2.353 290 S HA -0.294 4.179 4.470 0.005 0.000 0.222 290 S C 2.094 176.507 174.600 -0.311 0.000 1.035 290 S CA 1.557 59.555 58.200 -0.336 0.000 1.025 290 S CB -0.815 62.260 63.200 -0.209 0.000 0.902 290 S HN 0.529 nan 8.310 nan 0.000 0.440 291 R N 1.513 121.852 120.500 -0.267 0.000 2.081 291 R HA -0.088 4.255 4.340 0.005 0.000 0.235 291 R C 2.072 178.228 176.300 -0.240 0.000 1.131 291 R CA 1.976 57.958 56.100 -0.197 0.000 0.960 291 R CB -1.507 28.724 30.300 -0.114 0.000 0.856 291 R HN 0.404 nan 8.270 nan 0.000 0.436 292 T N 1.481 115.798 114.554 -0.395 0.000 2.746 292 T HA -0.061 4.292 4.350 0.005 0.000 0.267 292 T C 1.916 176.449 174.700 -0.277 0.000 1.039 292 T CA 1.648 63.526 62.100 -0.370 0.000 1.142 292 T CB -0.165 68.332 68.868 -0.619 0.000 0.866 292 T HN 0.203 nan 8.240 nan 0.000 0.444 293 I N 1.060 121.399 120.570 -0.385 0.000 2.226 293 I HA -0.194 3.979 4.170 0.005 0.000 0.245 293 I C 2.722 178.709 176.117 -0.218 0.000 1.100 293 I CA 1.169 62.233 61.300 -0.392 0.000 1.374 293 I CB -0.626 36.988 38.000 -0.644 0.000 1.057 293 I HN 0.250 nan 8.210 nan 0.000 0.413 294 T N 0.143 114.584 114.554 -0.188 0.000 2.720 294 T HA -0.237 4.116 4.350 0.005 0.000 0.268 294 T C 1.862 176.526 174.700 -0.060 0.000 1.037 294 T CA 1.422 63.458 62.100 -0.106 0.000 1.144 294 T CB -0.227 68.583 68.868 -0.097 0.000 0.864 294 T HN 0.417 nan 8.240 nan 0.000 0.444 295 Q N 0.308 120.071 119.800 -0.062 0.000 2.079 295 Q HA 0.057 4.401 4.340 0.005 0.000 0.200 295 Q C 2.430 178.438 176.000 0.014 0.000 0.974 295 Q CA 1.022 56.813 55.803 -0.019 0.000 0.840 295 Q CB -0.365 28.364 28.738 -0.015 0.000 0.898 295 Q HN 0.447 nan 8.270 nan 0.000 0.430 296 L N 0.850 122.086 121.223 0.021 0.000 2.042 296 L HA -0.215 4.128 4.340 0.005 0.000 0.210 296 L C 2.304 179.236 176.870 0.102 0.000 1.076 296 L CA 0.972 55.866 54.840 0.091 0.000 0.749 296 L CB -0.398 41.752 42.059 0.153 0.000 0.893 296 L HN 0.248 nan 8.230 nan 0.000 0.432 297 E N 0.354 120.605 120.200 0.084 0.000 2.204 297 E HA -0.180 4.173 4.350 0.005 0.000 0.194 297 E C 1.782 178.407 176.600 0.041 0.000 0.989 297 E CA 1.005 57.453 56.400 0.080 0.000 0.824 297 E CB -0.001 29.733 29.700 0.056 0.000 0.756 297 E HN 0.503 nan 8.360 nan 0.000 0.477 298 K N -0.497 119.919 120.400 0.026 0.000 2.404 298 K HA 0.102 4.425 4.320 0.005 0.000 0.194 298 K C 0.856 177.471 176.600 0.026 0.000 1.023 298 K CA 0.455 56.752 56.287 0.016 0.000 1.094 298 K CB 0.632 33.135 32.500 0.004 0.000 0.841 298 K HN 0.154 nan 8.250 nan 0.000 0.523 299 G N 2.232 111.056 108.800 0.040 0.000 2.160 299 G HA2 -0.281 3.682 3.960 0.005 0.000 0.251 299 G HA3 -0.281 3.682 3.960 0.005 0.000 0.251 299 G C -0.364 174.561 174.900 0.043 0.000 1.008 299 G CA 0.183 45.309 45.100 0.044 0.000 0.724 299 G HN 0.388 nan 8.290 nan 0.000 0.514 300 E N 0.628 120.853 120.200 0.042 0.000 2.283 300 E HA 0.466 4.819 4.350 0.005 0.000 0.267 300 E C -2.129 174.506 176.600 0.059 0.000 1.045 300 E CA -1.910 54.515 56.400 0.041 0.000 0.884 300 E CB 1.217 30.934 29.700 0.029 0.000 1.106 300 E HN 0.199 nan 8.360 nan 0.000 0.408 301 P HA 0.056 nan 4.420 nan 0.000 0.274 301 P C -0.871 176.487 177.300 0.097 0.000 1.231 301 P CA -0.272 62.876 63.100 0.080 0.000 0.790 301 P CB 0.672 32.411 31.700 0.066 0.000 0.951 302 V N -2.167 117.833 119.914 0.142 0.000 3.181 302 V HA 0.889 5.012 4.120 0.005 0.000 0.308 302 V C -0.315 175.926 176.094 0.246 0.000 1.214 302 V CA -0.733 61.676 62.300 0.181 0.000 1.053 302 V CB 1.501 33.439 31.823 0.191 0.000 1.069 302 V HN 0.769 nan 8.190 nan 0.000 0.441 303 T N -2.438 112.296 114.554 0.300 0.000 2.927 303 T HA 0.783 5.136 4.350 0.005 0.000 0.286 303 T C 0.927 175.922 174.700 0.491 0.000 1.040 303 T CA 0.003 62.291 62.100 0.313 0.000 1.010 303 T CB 1.109 70.116 68.868 0.232 0.000 1.177 303 T HN 2.792 nan 8.240 nan 0.000 0.546 304 G N 0.020 109.028 108.800 0.347 0.000 2.141 304 G HA2 -0.235 3.728 3.960 0.005 0.000 0.242 304 G HA3 -0.235 3.728 3.960 0.005 0.000 0.242 304 G C -0.100 175.029 174.900 0.382 0.000 0.982 304 G CA 0.341 45.655 45.100 0.357 0.000 0.662 304 G HN 1.025 nan 8.290 nan 0.000 0.527 305 Q N 0.176 120.091 119.800 0.192 0.000 2.293 305 Q HA 0.532 4.876 4.340 0.005 0.000 0.251 305 Q C 0.412 176.312 176.000 -0.168 0.000 0.930 305 Q CA -0.522 55.141 55.803 -0.233 0.000 0.893 305 Q CB 1.114 29.659 28.738 -0.321 0.000 1.215 305 Q HN 0.214 nan 8.270 nan 0.000 0.425 306 V N 4.002 123.772 119.914 -0.240 0.000 2.530 306 V HA 0.026 4.150 4.120 0.005 0.000 0.282 306 V C 0.025 176.003 176.094 -0.194 0.000 1.048 306 V CA -0.321 61.886 62.300 -0.155 0.000 0.997 306 V CB 1.295 33.049 31.823 -0.115 0.000 0.987 306 V HN 0.776 nan 8.190 nan 0.000 0.477 307 D N 4.526 124.801 120.400 -0.208 0.000 2.393 307 D HA 0.164 4.807 4.640 0.005 0.000 0.232 307 D C 1.218 177.403 176.300 -0.192 0.000 1.192 307 D CA -0.210 53.662 54.000 -0.212 0.000 0.882 307 D CB 0.722 41.364 40.800 -0.263 0.000 1.038 307 D HN 0.440 nan 8.370 nan 0.000 0.499 308 R N 2.655 123.068 120.500 -0.146 0.000 2.189 308 R HA -0.049 4.294 4.340 0.005 0.000 0.223 308 R C 1.861 178.104 176.300 -0.095 0.000 1.092 308 R CA 1.021 57.055 56.100 -0.110 0.000 0.989 308 R CB 0.084 30.326 30.300 -0.098 0.000 0.876 308 R HN 0.416 nan 8.270 nan 0.000 0.457 309 A N 2.136 124.892 122.820 -0.106 0.000 1.898 309 A HA -0.183 4.140 4.320 0.005 0.000 0.216 309 A C 2.143 179.670 177.584 -0.094 0.000 1.181 309 A CA 1.359 53.343 52.037 -0.088 0.000 0.620 309 A CB -0.325 18.624 19.000 -0.086 0.000 0.819 309 A HN 0.369 nan 8.150 nan 0.000 0.442 310 R N -1.659 118.745 120.500 -0.160 0.000 2.161 310 R HA 0.264 4.607 4.340 0.005 0.000 0.213 310 R C 1.239 177.489 176.300 -0.084 0.000 1.055 310 R CA 1.130 57.125 56.100 -0.176 0.000 0.996 310 R CB -0.461 29.599 30.300 -0.400 0.000 0.901 310 R HN 0.937 nan 8.270 nan 0.000 0.456 311 G N 0.337 109.078 108.800 -0.100 0.000 2.130 311 G HA2 -0.264 3.699 3.960 0.005 0.000 0.216 311 G HA3 -0.264 3.699 3.960 0.005 0.000 0.216 311 G C -0.283 174.703 174.900 0.144 0.000 0.999 311 G CA 0.338 45.455 45.100 0.027 0.000 0.686 311 G HN 0.665 nan 8.290 nan 0.000 0.515 312 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 312 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 312 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 312 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758