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 3bgt_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQQEVRQRAF AXPLTSPAFP PGPYRFVNRE YXIITYRTDP AAIEAVLPEP DATA SEQUENCE LQXAEPVVRY EFIRXPDSTG FGDYSESGQV IPVTFRGERG SYTLAXFLDD DATA SEQUENCE QPPLAGGREL WGFPKKAGKP RLEVHQDTLV GSLDFGPVRI ATGTXGYKYE DATA SEQUENCE ALDRSALLAS LAEPNFLLKI IPHVDGSPRI CELVRYHTTD VAIKGAWSAP DATA SEQUENCE GSLELHPHAL APVAALPVLE VLSARHFVCD LTLDLGTVVF DYL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.601 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2 K CB 0.000 32.500 32.500 0.001 0.000 1.064 3 Q N 0.934 120.735 119.800 0.003 0.000 2.096 3 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 3 Q C 1.504 177.507 176.000 0.005 0.000 0.993 3 Q CA 2.256 58.061 55.803 0.004 0.000 0.862 3 Q CB 0.187 28.927 28.738 0.004 0.000 0.915 3 Q HN 0.444 nan 8.270 nan 0.000 0.416 4 Q N -0.347 119.456 119.800 0.004 0.000 2.432 4 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 4 Q C 1.398 177.401 176.000 0.005 0.000 0.945 4 Q CA 0.738 56.544 55.803 0.005 0.000 0.924 4 Q CB -0.087 28.654 28.738 0.004 0.000 1.016 4 Q HN 0.492 nan 8.270 nan 0.000 0.503 5 E N 1.605 121.808 120.200 0.004 0.000 2.051 5 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 5 E C 1.917 178.521 176.600 0.006 0.000 0.991 5 E CA 1.488 57.889 56.400 0.003 0.000 0.799 5 E CB 0.138 29.839 29.700 0.001 0.000 0.748 5 E HN 0.191 nan 8.360 nan 0.000 0.449 6 V N 2.238 122.156 119.914 0.006 0.000 2.252 6 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 6 V C 2.739 178.841 176.094 0.012 0.000 1.056 6 V CA 2.632 64.937 62.300 0.008 0.000 1.022 6 V CB -0.844 30.983 31.823 0.006 0.000 0.641 6 V HN 0.425 nan 8.190 nan 0.000 0.445 7 R N -0.003 120.504 120.500 0.012 0.000 2.236 7 R HA -0.068 4.271 4.340 -0.000 0.000 0.208 7 R C 1.863 178.174 176.300 0.019 0.000 1.036 7 R CA 1.306 57.415 56.100 0.015 0.000 1.001 7 R CB -0.236 30.072 30.300 0.013 0.000 0.896 7 R HN 0.538 nan 8.270 nan 0.000 0.464 8 Q N -0.402 119.408 119.800 0.017 0.000 2.396 8 Q HA 0.153 4.493 4.340 -0.000 0.000 0.220 8 Q C 1.865 177.877 176.000 0.021 0.000 0.900 8 Q CA 0.023 55.836 55.803 0.017 0.000 0.925 8 Q CB 0.396 29.140 28.738 0.010 0.000 1.065 8 Q HN 0.206 nan 8.270 nan 0.000 0.535 9 R N 1.051 121.563 120.500 0.020 0.000 2.112 9 R HA 0.167 4.507 4.340 -0.000 0.000 0.216 9 R C 0.217 176.546 176.300 0.048 0.000 1.080 9 R CA 0.507 56.620 56.100 0.022 0.000 0.996 9 R CB 0.003 30.309 30.300 0.011 0.000 0.902 9 R HN 0.086 nan 8.270 nan 0.000 0.449 10 A N 1.272 124.119 122.820 0.046 0.000 2.572 10 A HA -0.089 4.231 4.320 -0.000 0.000 0.256 10 A C 0.383 178.038 177.584 0.119 0.000 1.041 10 A CA 0.473 52.542 52.037 0.054 0.000 0.790 10 A CB -0.389 18.626 19.000 0.025 0.000 0.947 10 A HN 0.554 nan 8.150 nan 0.000 0.518 11 F N 2.566 122.479 119.950 -0.062 0.000 2.423 11 F HA 0.583 5.110 4.527 -0.000 0.000 0.269 11 F C 0.873 176.602 175.800 -0.118 0.000 0.880 11 F CA 0.728 58.685 58.000 -0.072 0.000 1.134 11 F CB 0.120 39.066 39.000 -0.089 0.000 1.143 11 F HN 0.733 nan 8.300 nan 0.000 0.802 15 L N 1.528 122.737 121.223 -0.024 0.000 2.064 15 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 15 L C 1.656 178.522 176.870 -0.008 0.000 1.077 15 L CA 3.062 57.893 54.840 -0.014 0.000 0.766 15 L CB -0.483 41.572 42.059 -0.007 0.000 0.890 15 L HN 0.750 nan 8.230 nan 0.000 0.435 16 T N -5.325 109.224 114.554 -0.008 0.000 3.086 16 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 16 T C 0.952 175.648 174.700 -0.007 0.000 1.074 16 T CA 0.455 62.551 62.100 -0.006 0.000 0.988 16 T CB -0.065 68.800 68.868 -0.005 0.000 0.988 16 T HN 0.273 nan 8.240 nan 0.000 0.530 17 S N 2.025 117.720 115.700 -0.009 0.000 2.680 17 S HA 0.422 4.892 4.470 -0.000 0.000 0.153 17 S C -3.052 171.541 174.600 -0.011 0.000 1.224 17 S CA -0.989 57.209 58.200 -0.005 0.000 1.197 17 S CB 0.100 63.301 63.200 0.001 0.000 1.634 17 S HN 0.104 nan 8.310 nan 0.000 0.422 18 P HA 0.135 nan 4.420 nan 0.000 0.266 18 P C 0.669 177.930 177.300 -0.066 0.000 1.193 18 P CA 0.135 63.187 63.100 -0.081 0.000 0.770 18 P CB 0.559 32.223 31.700 -0.059 0.000 0.836 19 A N 2.983 125.735 122.820 -0.113 0.000 2.119 19 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 19 A C 0.461 178.223 177.584 0.296 0.000 1.153 19 A CA 1.050 53.140 52.037 0.088 0.000 0.692 19 A CB -1.013 18.090 19.000 0.172 0.000 0.799 19 A HN 0.606 nan 8.150 nan 0.000 0.458 20 F N -3.745 116.342 119.950 0.228 0.000 2.665 20 F HA 0.705 5.232 4.527 -0.000 0.000 0.308 20 F C -3.355 172.698 175.800 0.422 0.000 1.112 20 F CA -2.925 55.284 58.000 0.347 0.000 0.972 20 F CB 1.000 40.288 39.000 0.480 0.000 1.295 20 F HN -0.228 nan 8.300 nan 0.000 0.440 21 P HA 0.504 nan 4.420 nan 0.000 0.280 21 P C -2.948 174.465 177.300 0.188 0.000 1.272 21 P CA -1.996 61.204 63.100 0.166 0.000 0.819 21 P CB 1.130 32.840 31.700 0.016 0.000 1.122 22 P HA 0.178 nan 4.420 nan 0.000 0.274 22 P C 0.659 177.622 177.300 -0.562 0.000 1.237 22 P CA 0.095 62.908 63.100 -0.478 0.000 0.793 22 P CB 0.224 31.479 31.700 -0.743 0.000 0.977 23 G N 1.689 109.888 108.800 -1.003 0.000 2.514 23 G HA2 0.281 4.241 3.960 -0.000 0.000 0.245 23 G HA3 0.281 4.241 3.960 -0.000 0.000 0.245 23 G C -1.975 172.601 174.900 -0.539 0.000 1.488 23 G CA -0.618 43.697 45.100 -1.309 0.000 1.063 23 G HN 0.383 nan 8.290 nan 0.000 0.557 24 P HA 0.098 nan 4.420 nan 0.000 0.266 24 P C -1.302 175.761 177.300 -0.394 0.000 1.186 24 P CA 0.488 63.438 63.100 -0.250 0.000 0.767 24 P CB 0.125 31.780 31.700 -0.075 0.000 0.820 25 Y N 1.533 121.906 120.300 0.122 0.000 2.595 25 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 25 Y C 1.078 177.022 175.900 0.073 0.000 0.996 25 Y CA -0.345 57.787 58.100 0.053 0.000 1.260 25 Y CB 0.618 39.259 38.460 0.303 0.000 1.108 25 Y HN 0.059 nan 8.280 nan 0.000 0.509 26 R N 3.143 123.629 120.500 -0.024 0.000 2.407 26 R HA 0.475 4.815 4.340 -0.000 0.000 0.303 26 R C -1.688 174.532 176.300 -0.132 0.000 0.981 26 R CA -0.845 55.282 56.100 0.044 0.000 0.905 26 R CB 0.856 31.165 30.300 0.014 0.000 1.099 26 R HN 0.538 nan 8.270 nan 0.000 0.459 27 F N 2.239 122.262 119.950 0.121 0.000 2.477 27 F HA 0.340 4.867 4.527 -0.000 0.000 0.335 27 F C 0.041 175.890 175.800 0.082 0.000 1.130 27 F CA -0.875 57.186 58.000 0.101 0.000 0.948 27 F CB 1.938 40.994 39.000 0.094 0.000 1.154 27 F HN 0.002 nan 8.300 nan 0.000 0.439 28 V N 3.670 123.699 119.914 0.191 0.000 2.483 28 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 28 V C 0.018 176.194 176.094 0.137 0.000 1.035 28 V CA -1.091 61.294 62.300 0.142 0.000 0.896 28 V CB 1.398 33.273 31.823 0.086 0.000 0.986 28 V HN 0.867 nan 8.190 nan 0.000 0.447 29 N N 2.546 121.324 118.700 0.130 0.000 2.735 29 N HA -0.168 4.571 4.740 -0.000 0.000 0.248 29 N C 0.313 175.879 175.510 0.094 0.000 1.083 29 N CA 0.677 53.794 53.050 0.112 0.000 0.703 29 N CB -0.575 37.966 38.487 0.090 0.000 1.005 29 N HN 0.860 nan 8.380 nan 0.000 0.550 30 R N 0.795 121.360 120.500 0.108 0.000 2.522 30 R HA 0.157 4.497 4.340 -0.000 0.000 0.284 30 R C 0.409 176.714 176.300 0.009 0.000 1.032 30 R CA 0.164 56.264 56.100 0.000 0.000 1.049 30 R CB 0.838 31.080 30.300 -0.098 0.000 0.956 30 R HN 0.354 nan 8.270 nan 0.000 0.422 31 E N 3.355 123.501 120.200 -0.090 0.000 2.145 31 E HA 0.219 4.569 4.350 -0.000 0.000 0.270 31 E C -1.214 175.285 176.600 -0.168 0.000 0.906 31 E CA -0.638 55.745 56.400 -0.029 0.000 0.761 31 E CB 0.781 30.535 29.700 0.090 0.000 1.116 31 E HN 0.488 nan 8.360 nan 0.000 0.408 35 I N 4.665 125.411 120.570 0.293 0.000 2.307 35 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 35 I C 0.654 176.934 176.117 0.273 0.000 1.021 35 I CA -0.255 61.215 61.300 0.282 0.000 1.224 35 I CB 1.230 39.428 38.000 0.330 0.000 1.376 35 I HN 0.455 nan 8.210 nan 0.000 0.470 36 T N 8.074 122.743 114.554 0.192 0.000 2.743 36 T HA 0.459 4.809 4.350 -0.000 0.000 0.293 36 T C -0.426 174.382 174.700 0.181 0.000 0.945 36 T CA -0.095 62.078 62.100 0.121 0.000 1.030 36 T CB 0.172 69.083 68.868 0.071 0.000 0.912 36 T HN 0.421 nan 8.240 nan 0.000 0.483 37 Y N 1.149 121.494 120.300 0.076 0.000 2.499 37 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 37 Y C -0.231 175.696 175.900 0.046 0.000 0.987 37 Y CA -1.801 56.333 58.100 0.055 0.000 1.044 37 Y CB 1.142 39.632 38.460 0.050 0.000 1.245 37 Y HN 0.461 nan 8.280 nan 0.000 0.461 38 R N 2.171 122.812 120.500 0.236 0.000 2.390 38 R HA 0.523 4.863 4.340 -0.000 0.000 0.291 38 R C -0.715 175.727 176.300 0.237 0.000 1.070 38 R CA 0.071 56.260 56.100 0.148 0.000 1.014 38 R CB 1.015 31.372 30.300 0.097 0.000 1.007 38 R HN 1.033 nan 8.270 nan 0.000 0.466 39 T N 0.999 115.646 114.554 0.155 0.000 2.773 39 T HA 0.117 4.467 4.350 -0.000 0.000 0.278 39 T C -1.271 173.486 174.700 0.094 0.000 1.011 39 T CA -0.706 61.500 62.100 0.177 0.000 1.014 39 T CB 1.240 70.245 68.868 0.228 0.000 1.293 39 T HN 0.657 nan 8.240 nan 0.000 0.554 40 D N 1.250 121.700 120.400 0.084 0.000 2.382 40 D HA 0.231 4.871 4.640 -0.000 0.000 0.259 40 D C -1.603 174.723 176.300 0.044 0.000 1.224 40 D CA -1.803 52.229 54.000 0.053 0.000 0.894 40 D CB 1.551 42.379 40.800 0.046 0.000 1.127 40 D HN 0.147 nan 8.370 nan 0.000 0.487 41 P HA -0.078 nan 4.420 nan 0.000 0.221 41 P C 0.731 178.044 177.300 0.021 0.000 1.145 41 P CA 1.004 64.118 63.100 0.023 0.000 0.795 41 P CB 0.239 31.948 31.700 0.016 0.000 0.775 42 A N -0.193 122.640 122.820 0.022 0.000 2.016 42 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 42 A C 2.233 179.832 177.584 0.024 0.000 1.162 42 A CA 1.390 53.438 52.037 0.019 0.000 0.662 42 A CB -1.253 17.757 19.000 0.016 0.000 0.812 42 A HN 0.189 nan 8.150 nan 0.000 0.450 43 A N -0.070 122.770 122.820 0.034 0.000 1.968 43 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 43 A C 1.908 179.520 177.584 0.046 0.000 1.169 43 A CA 1.287 53.349 52.037 0.043 0.000 0.638 43 A CB -0.347 18.687 19.000 0.057 0.000 0.812 43 A HN 0.372 nan 8.150 nan 0.000 0.446 44 I N 0.197 120.792 120.570 0.042 0.000 2.233 44 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 44 I C 2.254 178.387 176.117 0.026 0.000 1.093 44 I CA 1.367 62.691 61.300 0.040 0.000 1.380 44 I CB -1.642 36.375 38.000 0.029 0.000 1.067 44 I HN 0.439 nan 8.210 nan 0.000 0.413 45 E N 0.928 121.136 120.200 0.013 0.000 2.160 45 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 45 E C 2.259 178.860 176.600 0.002 0.000 0.991 45 E CA 1.341 57.741 56.400 -0.001 0.000 0.810 45 E CB -0.119 29.580 29.700 -0.002 0.000 0.742 45 E HN 0.478 nan 8.360 nan 0.000 0.466 46 A N 0.761 123.589 122.820 0.014 0.000 2.019 46 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 46 A C 2.304 179.900 177.584 0.021 0.000 1.164 46 A CA 1.541 53.588 52.037 0.016 0.000 0.644 46 A CB -0.251 18.763 19.000 0.022 0.000 0.805 46 A HN 0.247 nan 8.150 nan 0.000 0.449 47 V N -4.025 115.909 119.914 0.034 0.000 3.645 47 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 47 V C 0.570 176.689 176.094 0.042 0.000 1.356 47 V CA -0.373 61.961 62.300 0.057 0.000 1.051 47 V CB -0.499 31.384 31.823 0.099 0.000 0.828 47 V HN 0.196 nan 8.190 nan 0.000 0.441 48 L N 4.521 125.735 121.223 -0.015 0.000 2.315 48 L HA 0.562 4.902 4.340 -0.000 0.000 0.283 48 L C -2.216 174.559 176.870 -0.159 0.000 1.089 48 L CA -1.943 52.821 54.840 -0.127 0.000 0.833 48 L CB 0.624 42.611 42.059 -0.118 0.000 1.170 48 L HN 0.151 nan 8.230 nan 0.000 0.442 49 P HA 0.162 nan 4.420 nan 0.000 0.282 49 P C -0.769 176.443 177.300 -0.146 0.000 1.274 49 P CA -0.391 62.621 63.100 -0.145 0.000 0.770 49 P CB 0.577 32.199 31.700 -0.130 0.000 0.867 50 E N 4.831 124.977 120.200 -0.091 0.000 2.415 50 E HA 0.017 4.367 4.350 -0.000 0.000 0.262 50 E C -1.281 175.209 176.600 -0.183 0.000 1.038 50 E CA -1.277 55.046 56.400 -0.127 0.000 0.921 50 E CB 0.326 29.973 29.700 -0.089 0.000 0.950 50 E HN 0.431 nan 8.360 nan 0.000 0.438 51 P HA 0.025 nan 4.420 nan 0.000 0.249 51 P C -0.155 177.065 177.300 -0.132 0.000 1.241 51 P CA 0.095 63.022 63.100 -0.289 0.000 0.781 51 P CB 0.229 31.692 31.700 -0.395 0.000 1.088 52 L N 0.814 121.914 121.223 -0.205 0.000 2.456 52 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 52 L C 1.005 177.786 176.870 -0.150 0.000 1.189 52 L CA 0.973 55.692 54.840 -0.202 0.000 0.846 52 L CB -0.286 41.553 42.059 -0.366 0.000 1.111 52 L HN 0.048 nan 8.230 nan 0.000 0.475 56 E N 1.689 121.890 120.200 0.001 0.000 2.537 56 E HA 0.229 4.579 4.350 -0.000 0.000 0.269 56 E C -2.182 174.417 176.600 -0.001 0.000 1.038 56 E CA 0.049 56.450 56.400 0.001 0.000 0.977 56 E CB 0.014 29.714 29.700 -0.000 0.000 0.973 56 E HN 0.371 nan 8.360 nan 0.000 0.456 57 P HA 0.042 nan 4.420 nan 0.000 0.214 57 P C -0.979 176.318 177.300 -0.006 0.000 1.826 57 P CA -0.050 63.053 63.100 0.005 0.000 0.977 57 P CB -0.223 31.487 31.700 0.016 0.000 1.930 58 V N -0.865 119.026 119.914 -0.038 0.000 2.960 58 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 58 V C -0.687 175.289 176.094 -0.197 0.000 1.087 58 V CA -1.090 61.152 62.300 -0.096 0.000 0.982 58 V CB 2.526 34.315 31.823 -0.057 0.000 1.039 58 V HN -0.106 nan 8.190 nan 0.000 0.437 59 V N 3.198 122.842 119.914 -0.451 0.000 2.604 59 V HA 0.585 4.705 4.120 -0.000 0.000 0.305 59 V C -0.017 175.836 176.094 -0.401 0.000 1.043 59 V CA -0.727 61.256 62.300 -0.528 0.000 0.888 59 V CB 1.854 33.124 31.823 -0.922 0.000 0.995 59 V HN 0.957 nan 8.190 nan 0.000 0.429 60 R N 3.116 123.514 120.500 -0.169 0.000 2.230 60 R HA 0.348 4.688 4.340 -0.000 0.000 0.337 60 R C -1.205 175.083 176.300 -0.020 0.000 1.063 60 R CA -0.410 55.661 56.100 -0.049 0.000 0.935 60 R CB 0.646 30.935 30.300 -0.018 0.000 1.121 60 R HN 0.690 nan 8.270 nan 0.000 0.486 61 Y N 2.383 122.691 120.300 0.012 0.000 2.365 61 Y HA 0.115 4.665 4.550 -0.000 0.000 0.340 61 Y C -0.068 175.792 175.900 -0.066 0.000 1.016 61 Y CA -0.075 58.031 58.100 0.010 0.000 1.196 61 Y CB 0.795 39.348 38.460 0.155 0.000 1.167 61 Y HN 0.470 nan 8.280 nan 0.000 0.509 62 E N 5.443 125.291 120.200 -0.587 0.000 2.183 62 E HA 0.374 4.724 4.350 -0.000 0.000 0.271 62 E C -1.628 174.626 176.600 -0.576 0.000 0.919 62 E CA -0.725 55.481 56.400 -0.324 0.000 0.781 62 E CB 1.613 31.185 29.700 -0.215 0.000 1.140 62 E HN 0.445 nan 8.360 nan 0.000 0.402 63 F N 2.680 122.630 119.950 0.001 0.000 2.477 63 F HA 0.501 5.028 4.527 -0.000 0.000 0.335 63 F C -0.199 175.517 175.800 -0.140 0.000 1.130 63 F CA -0.679 57.306 58.000 -0.024 0.000 0.948 63 F CB 1.021 40.048 39.000 0.045 0.000 1.154 63 F HN 0.194 nan 8.300 nan 0.000 0.439 64 I N 3.568 124.078 120.570 -0.100 0.000 2.533 64 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 64 I C -0.174 175.773 176.117 -0.283 0.000 1.056 64 I CA -0.863 60.223 61.300 -0.356 0.000 1.057 64 I CB 2.054 39.657 38.000 -0.662 0.000 1.240 64 I HN 0.531 nan 8.210 nan 0.000 0.423 68 D N 0.944 121.382 120.400 0.063 0.000 2.323 68 D HA 0.444 5.084 4.640 -0.000 0.000 0.242 68 D C -1.384 174.918 176.300 0.003 0.000 1.347 68 D CA -0.037 53.992 54.000 0.047 0.000 0.988 68 D CB 1.097 41.922 40.800 0.043 0.000 1.314 68 D HN -0.074 nan 8.370 nan 0.000 0.564 69 S N 1.801 117.487 115.700 -0.025 0.000 2.756 69 S HA 0.365 4.835 4.470 -0.000 0.000 0.303 69 S C -0.076 174.400 174.600 -0.207 0.000 1.135 69 S CA -0.849 57.195 58.200 -0.260 0.000 1.066 69 S CB 1.293 64.509 63.200 0.026 0.000 1.008 69 S HN 0.484 nan 8.310 nan 0.000 0.482 70 T N 0.398 114.764 114.554 -0.314 0.000 2.908 70 T HA 0.428 4.777 4.350 -0.000 0.000 0.301 70 T C 1.530 176.044 174.700 -0.311 0.000 1.019 70 T CA 0.430 62.388 62.100 -0.237 0.000 1.152 70 T CB 0.319 69.055 68.868 -0.220 0.000 0.966 70 T HN 1.382 nan 8.240 nan 0.000 0.540 71 G N 2.314 110.996 108.800 -0.197 0.000 2.284 71 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 71 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 71 G C 0.444 175.329 174.900 -0.024 0.000 0.997 71 G CA 0.521 45.516 45.100 -0.175 0.000 0.621 71 G HN 0.664 nan 8.290 nan 0.000 0.534 72 F N 0.442 120.444 119.950 0.088 0.000 2.592 72 F HA 0.507 5.034 4.527 -0.000 0.000 0.280 72 F C 1.990 177.811 175.800 0.034 0.000 1.083 72 F CA 1.178 59.202 58.000 0.040 0.000 1.365 72 F CB -0.126 38.889 39.000 0.025 0.000 1.100 72 F HN 1.063 nan 8.300 nan 0.000 0.633 73 G N 0.082 109.044 108.800 0.270 0.000 2.408 73 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.204 73 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.204 73 G C -1.532 173.538 174.900 0.283 0.000 1.186 73 G CA -0.244 44.981 45.100 0.210 0.000 1.139 73 G HN 0.224 nan 8.290 nan 0.000 0.563 74 D N 0.409 120.967 120.400 0.263 0.000 2.492 74 D HA 0.667 5.307 4.640 -0.000 0.000 0.248 74 D C -0.320 176.166 176.300 0.310 0.000 1.101 74 D CA -0.181 53.955 54.000 0.228 0.000 0.840 74 D CB 0.921 41.793 40.800 0.120 0.000 1.209 74 D HN 1.048 nan 8.370 nan 0.000 0.524 75 Y N -0.211 120.118 120.300 0.048 0.000 2.871 75 Y HA 0.683 5.233 4.550 -0.000 0.000 0.331 75 Y C -1.550 174.352 175.900 0.005 0.000 1.378 75 Y CA -1.013 57.100 58.100 0.021 0.000 1.079 75 Y CB 0.705 39.169 38.460 0.007 0.000 1.441 75 Y HN 0.148 nan 8.280 nan 0.000 0.446 76 S N 0.094 115.829 115.700 0.059 0.000 2.599 76 S HA 0.611 5.081 4.470 -0.000 0.000 0.287 76 S C -1.671 172.951 174.600 0.037 0.000 1.105 76 S CA -0.894 57.273 58.200 -0.055 0.000 0.899 76 S CB 2.274 65.479 63.200 0.008 0.000 1.100 76 S HN 0.706 nan 8.310 nan 0.000 0.482 77 E N 0.200 120.369 120.200 -0.052 0.000 2.356 77 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 77 E C -1.558 175.020 176.600 -0.037 0.000 0.904 77 E CA -0.430 55.947 56.400 -0.038 0.000 0.757 77 E CB 1.964 31.568 29.700 -0.159 0.000 1.232 77 E HN 0.465 nan 8.360 nan 0.000 0.442 78 S N 1.394 117.090 115.700 -0.005 0.000 2.595 78 S HA 0.965 5.435 4.470 -0.000 0.000 0.281 78 S C -0.911 173.579 174.600 -0.182 0.000 1.117 78 S CA 0.190 58.309 58.200 -0.134 0.000 0.873 78 S CB 1.714 64.913 63.200 -0.002 0.000 1.108 78 S HN 0.791 nan 8.310 nan 0.000 0.477 79 G N 1.278 109.746 108.800 -0.552 0.000 2.451 79 G HA2 0.462 4.422 3.960 -0.000 0.000 0.292 79 G HA3 0.462 4.422 3.960 -0.000 0.000 0.292 79 G C -2.247 172.229 174.900 -0.707 0.000 1.427 79 G CA -0.580 44.248 45.100 -0.452 0.000 0.792 79 G HN 0.659 nan 8.290 nan 0.000 0.498 80 Q N -0.397 119.205 119.800 -0.330 0.000 2.325 80 Q HA 0.642 4.982 4.340 -0.000 0.000 0.270 80 Q C -1.027 174.888 176.000 -0.143 0.000 1.020 80 Q CA -0.619 55.071 55.803 -0.188 0.000 0.785 80 Q CB 2.506 31.259 28.738 0.026 0.000 1.259 80 Q HN 0.409 nan 8.270 nan 0.000 0.452 81 V N 4.459 124.301 119.914 -0.121 0.000 2.735 81 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 81 V C -0.589 175.478 176.094 -0.045 0.000 1.061 81 V CA -0.676 61.576 62.300 -0.081 0.000 0.913 81 V CB 2.110 33.895 31.823 -0.063 0.000 1.005 81 V HN 0.679 nan 8.190 nan 0.000 0.428 82 I N 5.670 126.249 120.570 0.015 0.000 2.498 82 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 82 I C -2.424 173.736 176.117 0.072 0.000 1.032 82 I CA -2.123 59.201 61.300 0.041 0.000 1.073 82 I CB 3.081 41.138 38.000 0.095 0.000 1.251 82 I HN 0.442 nan 8.210 nan 0.000 0.426 83 P HA 0.136 nan 4.420 nan 0.000 0.268 83 P C -0.837 176.501 177.300 0.063 0.000 1.204 83 P CA 0.075 63.203 63.100 0.047 0.000 0.768 83 P CB 1.759 33.470 31.700 0.019 0.000 0.842 84 V N 2.541 122.508 119.914 0.089 0.000 3.188 84 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 84 V C -0.281 175.862 176.094 0.083 0.000 1.232 84 V CA -0.431 61.914 62.300 0.075 0.000 1.043 84 V CB 2.781 34.665 31.823 0.101 0.000 1.068 84 V HN 0.797 nan 8.190 nan 0.000 0.439 85 T N 0.290 114.863 114.554 0.031 0.000 2.893 85 T HA 0.760 5.110 4.350 -0.000 0.000 0.291 85 T C -1.178 173.515 174.700 -0.012 0.000 1.028 85 T CA -0.462 61.659 62.100 0.035 0.000 0.995 85 T CB 1.759 70.627 68.868 -0.001 0.000 1.051 85 T HN 0.630 nan 8.240 nan 0.000 0.470 86 F N 2.942 122.750 119.950 -0.236 0.000 2.507 86 F HA 0.536 5.063 4.527 -0.000 0.000 0.328 86 F C 0.755 176.435 175.800 -0.200 0.000 1.136 86 F CA -0.984 56.793 58.000 -0.371 0.000 0.930 86 F CB 1.290 39.786 39.000 -0.840 0.000 1.166 86 F HN 0.829 nan 8.300 nan 0.000 0.436 87 R N 4.317 124.333 120.500 -0.806 0.000 3.405 87 R HA -0.229 4.111 4.340 -0.000 0.000 0.258 87 R C 1.008 177.138 176.300 -0.283 0.000 1.030 87 R CA 0.836 56.581 56.100 -0.591 0.000 0.691 87 R CB -2.167 27.673 30.300 -0.766 0.000 1.093 87 R HN 1.441 nan 8.270 nan 0.000 0.448 88 G N -0.051 108.636 108.800 -0.188 0.000 2.245 88 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.264 88 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.264 88 G C 0.011 174.890 174.900 -0.034 0.000 0.985 88 G CA 0.688 45.733 45.100 -0.092 0.000 0.625 88 G HN 0.618 nan 8.290 nan 0.000 0.536 89 E N 0.694 120.891 120.200 -0.005 0.000 2.289 89 E HA 0.439 4.789 4.350 -0.000 0.000 0.278 89 E C 0.666 177.347 176.600 0.135 0.000 1.032 89 E CA -0.866 55.581 56.400 0.079 0.000 0.854 89 E CB 0.380 30.162 29.700 0.136 0.000 1.046 89 E HN 0.380 nan 8.360 nan 0.000 0.409 90 R N 3.135 123.701 120.500 0.109 0.000 2.389 90 R HA 0.347 4.687 4.340 -0.000 0.000 0.295 90 R C -0.245 176.155 176.300 0.167 0.000 1.075 90 R CA 0.324 56.491 56.100 0.112 0.000 1.005 90 R CB 0.691 31.026 30.300 0.058 0.000 0.987 90 R HN 0.659 nan 8.270 nan 0.000 0.452 91 G N 1.088 110.020 108.800 0.220 0.000 2.846 91 G HA2 0.337 4.297 3.960 -0.000 0.000 0.299 91 G HA3 0.337 4.297 3.960 -0.000 0.000 0.299 91 G C -1.402 173.584 174.900 0.143 0.000 1.242 91 G CA -0.331 44.877 45.100 0.179 0.000 0.800 91 G HN 0.667 nan 8.290 nan 0.000 0.538 92 S N -1.704 114.051 115.700 0.093 0.000 2.638 92 S HA 0.762 5.232 4.470 -0.000 0.000 0.302 92 S C -1.656 173.089 174.600 0.241 0.000 1.096 92 S CA -0.690 57.570 58.200 0.099 0.000 0.953 92 S CB 2.220 65.406 63.200 -0.022 0.000 1.107 92 S HN 1.209 nan 8.310 nan 0.000 0.503 93 Y N 0.794 121.123 120.300 0.049 0.000 2.373 93 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 93 Y C -0.774 175.139 175.900 0.021 0.000 0.979 93 Y CA -0.574 57.558 58.100 0.053 0.000 1.080 93 Y CB 1.934 40.421 38.460 0.045 0.000 1.190 93 Y HN 0.821 nan 8.280 nan 0.000 0.446 94 T N 8.090 122.362 114.554 -0.471 0.000 2.727 94 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 94 T C 0.830 175.120 174.700 -0.683 0.000 0.942 94 T CA -0.323 61.534 62.100 -0.405 0.000 0.997 94 T CB 0.811 69.588 68.868 -0.151 0.000 0.917 94 T HN 0.718 nan 8.240 nan 0.000 0.487 95 L N 3.691 124.642 121.223 -0.452 0.000 2.168 95 L HA 0.584 4.924 4.340 -0.000 0.000 0.203 95 L C 0.775 177.523 176.870 -0.204 0.000 1.078 95 L CA 1.207 55.852 54.840 -0.324 0.000 0.780 95 L CB -0.443 41.557 42.059 -0.098 0.000 0.939 95 L HN 0.727 nan 8.230 nan 0.000 0.451 99 L N 1.742 123.028 121.223 0.105 0.000 2.376 99 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 99 L C -0.153 176.742 176.870 0.040 0.000 1.013 99 L CA -0.798 54.081 54.840 0.065 0.000 0.822 99 L CB 1.560 43.595 42.059 -0.039 0.000 1.388 99 L HN 0.558 nan 8.230 nan 0.000 0.413 100 D N -1.699 118.738 120.400 0.062 0.000 2.615 100 D HA 0.290 4.930 4.640 -0.000 0.000 0.236 100 D C -0.669 175.623 176.300 -0.014 0.000 1.233 100 D CA -0.019 53.998 54.000 0.027 0.000 0.829 100 D CB 0.221 41.056 40.800 0.057 0.000 1.024 100 D HN 0.459 nan 8.370 nan 0.000 0.490 101 D N -0.337 119.997 120.400 -0.109 0.000 2.977 101 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 101 D C 0.554 176.709 176.300 -0.242 0.000 1.267 101 D CA -0.411 53.484 54.000 -0.175 0.000 0.884 101 D CB 2.096 42.734 40.800 -0.269 0.000 1.667 101 D HN -0.189 nan 8.370 nan 0.000 0.536 102 Q N 3.596 123.308 119.800 -0.146 0.000 2.033 102 Q HA 0.181 4.521 4.340 -0.000 0.000 0.196 102 Q C -1.325 174.597 176.000 -0.129 0.000 0.970 102 Q CA 1.721 57.456 55.803 -0.113 0.000 0.828 102 Q CB -0.853 27.862 28.738 -0.038 0.000 0.895 102 Q HN 0.379 nan 8.270 nan 0.000 0.440 103 P HA -0.140 nan 4.420 nan 0.000 0.216 103 P C -1.627 175.505 177.300 -0.279 0.000 1.157 103 P CA 2.421 65.553 63.100 0.055 0.000 0.880 103 P CB -1.098 30.750 31.700 0.248 0.000 0.791 104 P HA -0.062 nan 4.420 nan 0.000 0.229 104 P C 1.718 178.530 177.300 -0.815 0.000 1.160 104 P CA 0.948 63.199 63.100 -1.414 0.000 0.777 104 P CB -0.221 30.499 31.700 -1.634 0.000 0.814 105 L N -0.281 120.630 121.223 -0.520 0.000 2.034 105 L HA -0.035 4.305 4.340 -0.000 0.000 0.203 105 L C 2.562 179.266 176.870 -0.276 0.000 1.074 105 L CA 1.598 56.233 54.840 -0.341 0.000 0.748 105 L CB -0.843 41.078 42.059 -0.230 0.000 0.905 105 L HN -0.087 nan 8.230 nan 0.000 0.439 106 A N -0.086 122.604 122.820 -0.216 0.000 1.865 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 106 A C 2.260 179.565 177.584 -0.466 0.000 1.191 106 A CA 1.876 53.815 52.037 -0.162 0.000 0.623 106 A CB -1.572 17.468 19.000 0.067 0.000 0.826 106 A HN 0.547 nan 8.150 nan 0.000 0.444 107 G N -0.746 107.528 108.800 -0.876 0.000 2.446 107 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 107 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 107 G C 1.593 176.226 174.900 -0.446 0.000 1.168 107 G CA 1.390 45.632 45.100 -1.431 0.000 0.771 107 G HN 0.784 nan 8.290 nan 0.000 0.551 108 G N 0.629 109.255 108.800 -0.290 0.000 2.491 108 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 108 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 108 G C 1.970 176.987 174.900 0.195 0.000 1.180 108 G CA 1.042 46.152 45.100 0.017 0.000 0.774 108 G HN 0.468 nan 8.290 nan 0.000 0.562 109 R N 0.242 120.731 120.500 -0.019 0.000 2.066 109 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 109 R C 2.574 178.875 176.300 0.002 0.000 1.131 109 R CA 1.546 57.647 56.100 0.002 0.000 0.955 109 R CB -0.263 30.011 30.300 -0.043 0.000 0.851 109 R HN 0.453 nan 8.270 nan 0.000 0.432 110 E N 0.061 120.222 120.200 -0.065 0.000 2.250 110 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 110 E C 1.582 178.163 176.600 -0.033 0.000 0.986 110 E CA 0.340 56.728 56.400 -0.019 0.000 0.849 110 E CB 0.191 29.930 29.700 0.066 0.000 0.797 110 E HN 0.085 nan 8.360 nan 0.000 0.482 111 L N -0.341 120.826 121.223 -0.093 0.000 2.194 111 L HA 0.073 4.413 4.340 -0.000 0.000 0.197 111 L C 1.747 178.506 176.870 -0.184 0.000 1.106 111 L CA 1.315 56.035 54.840 -0.200 0.000 0.785 111 L CB -0.429 41.373 42.059 -0.428 0.000 0.960 111 L HN 0.169 nan 8.230 nan 0.000 0.465 112 W N 0.111 121.379 121.300 -0.053 0.000 2.453 112 W HA 0.231 4.891 4.660 -0.000 0.000 0.289 112 W C 1.231 177.640 176.519 -0.182 0.000 1.215 112 W CA 1.032 58.292 57.345 -0.142 0.000 1.297 112 W CB -0.653 28.601 29.460 -0.343 0.000 1.113 112 W HN 0.484 nan 8.180 nan 0.000 0.551 113 G N 0.282 109.157 108.800 0.125 0.000 2.207 113 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 113 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 113 G C -0.413 174.446 174.900 -0.069 0.000 1.053 113 G CA -0.719 44.395 45.100 0.023 0.000 0.764 113 G HN 0.004 nan 8.290 nan 0.000 0.495 114 F N 0.745 120.674 119.950 -0.035 0.000 2.538 114 F HA 0.348 4.875 4.527 -0.000 0.000 0.371 114 F C -0.681 175.024 175.800 -0.157 0.000 1.087 114 F CA -1.305 56.608 58.000 -0.144 0.000 1.250 114 F CB 0.803 39.650 39.000 -0.254 0.000 1.110 114 F HN -0.010 nan 8.300 nan 0.000 0.570 115 P HA 0.038 nan 4.420 nan 0.000 0.228 115 P C -0.763 176.430 177.300 -0.179 0.000 1.748 115 P CA -0.079 62.963 63.100 -0.097 0.000 0.909 115 P CB -0.209 31.405 31.700 -0.144 0.000 1.882 116 K N 1.360 121.667 120.400 -0.155 0.000 2.298 116 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 116 K C 0.582 177.049 176.600 -0.221 0.000 1.032 116 K CA -0.163 55.983 56.287 -0.235 0.000 0.958 116 K CB 1.138 33.516 32.500 -0.203 0.000 0.978 116 K HN 0.157 nan 8.250 nan 0.000 0.472 117 K N 0.588 120.812 120.400 -0.294 0.000 2.349 117 K HA 0.560 4.880 4.320 -0.000 0.000 0.243 117 K C -0.946 175.687 176.600 0.055 0.000 1.058 117 K CA -1.054 55.192 56.287 -0.068 0.000 0.871 117 K CB 1.792 34.336 32.500 0.073 0.000 1.337 117 K HN 0.599 nan 8.250 nan 0.000 0.469 118 A N 0.151 123.040 122.820 0.114 0.000 2.302 118 A HA 0.781 5.101 4.320 -0.000 0.000 0.285 118 A C 0.021 177.656 177.584 0.085 0.000 1.105 118 A CA 0.343 52.396 52.037 0.026 0.000 0.816 118 A CB 0.634 19.574 19.000 -0.100 0.000 1.067 118 A HN 0.739 nan 8.150 nan 0.000 0.489 119 G N 0.343 109.168 108.800 0.041 0.000 2.428 119 G HA2 0.518 4.478 3.960 -0.000 0.000 0.304 119 G HA3 0.518 4.478 3.960 -0.000 0.000 0.304 119 G C -1.755 173.155 174.900 0.015 0.000 1.303 119 G CA -0.736 44.361 45.100 -0.005 0.000 0.825 119 G HN 0.482 nan 8.290 nan 0.000 0.484 120 K N 1.747 122.160 120.400 0.021 0.000 2.592 120 K HA 0.388 4.708 4.320 -0.000 0.000 0.212 120 K C -2.796 173.848 176.600 0.074 0.000 1.013 120 K CA -1.422 54.885 56.287 0.034 0.000 1.034 120 K CB 2.098 34.601 32.500 0.005 0.000 1.292 120 K HN 0.217 nan 8.250 nan 0.000 0.521 121 P HA 0.356 nan 4.420 nan 0.000 0.278 121 P C -0.669 176.697 177.300 0.111 0.000 1.238 121 P CA -0.528 62.666 63.100 0.158 0.000 0.794 121 P CB 1.000 32.804 31.700 0.173 0.000 0.955 122 R N 1.245 121.810 120.500 0.108 0.000 2.698 122 R HA 0.727 5.067 4.340 -0.000 0.000 0.275 122 R C -1.504 174.803 176.300 0.012 0.000 1.001 122 R CA -0.940 55.189 56.100 0.048 0.000 0.896 122 R CB 1.767 32.085 30.300 0.030 0.000 1.218 122 R HN 0.312 nan 8.270 nan 0.000 0.462 123 L N 1.478 122.699 121.223 -0.004 0.000 2.441 123 L HA 0.493 4.833 4.340 -0.000 0.000 0.270 123 L C -1.454 175.395 176.870 -0.034 0.000 0.973 123 L CA 0.081 54.897 54.840 -0.040 0.000 0.842 123 L CB 1.844 43.893 42.059 -0.016 0.000 1.239 123 L HN 0.677 nan 8.230 nan 0.000 0.406 124 E N 3.158 123.338 120.200 -0.035 0.000 2.366 124 E HA 0.512 4.862 4.350 -0.000 0.000 0.278 124 E C -1.455 175.095 176.600 -0.084 0.000 0.923 124 E CA -0.946 55.407 56.400 -0.077 0.000 0.761 124 E CB 2.632 32.261 29.700 -0.118 0.000 1.231 124 E HN 0.325 nan 8.360 nan 0.000 0.443 125 V N 2.749 122.573 119.914 -0.149 0.000 2.488 125 V HA 0.152 4.272 4.120 -0.000 0.000 0.277 125 V C -0.218 175.691 176.094 -0.308 0.000 1.046 125 V CA -0.188 62.029 62.300 -0.138 0.000 0.986 125 V CB 0.420 32.144 31.823 -0.166 0.000 0.989 125 V HN 0.620 nan 8.190 nan 0.000 0.475 126 H N 5.203 124.224 119.070 -0.081 0.000 2.697 126 H HA 0.380 4.936 4.556 -0.000 0.000 0.270 126 H C 0.283 175.563 175.328 -0.081 0.000 1.188 126 H CA -0.350 55.653 56.048 -0.075 0.000 1.322 126 H CB 1.358 31.083 29.762 -0.061 0.000 1.405 126 H HN 0.868 nan 8.280 nan 0.000 0.502 127 Q N 0.808 120.579 119.800 -0.048 0.000 1.959 127 Q HA -0.300 4.040 4.340 -0.000 0.000 0.375 127 Q C 1.113 177.054 176.000 -0.099 0.000 0.685 127 Q CA 2.222 57.983 55.803 -0.071 0.000 0.942 127 Q CB -0.911 27.813 28.738 -0.022 0.000 2.698 127 Q HN 0.774 nan 8.270 nan 0.000 0.782 128 D N -0.111 120.268 120.400 -0.035 0.000 2.349 128 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 128 D C -0.207 176.128 176.300 0.058 0.000 1.029 128 D CA 0.986 54.985 54.000 -0.002 0.000 0.879 128 D CB 0.077 40.898 40.800 0.037 0.000 0.906 128 D HN 0.266 nan 8.370 nan 0.000 0.528 129 T N 0.848 115.429 114.554 0.045 0.000 2.879 129 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 129 T C -0.712 174.032 174.700 0.073 0.000 0.993 129 T CA -0.791 61.348 62.100 0.065 0.000 0.975 129 T CB 2.059 70.947 68.868 0.034 0.000 0.981 129 T HN -0.024 nan 8.240 nan 0.000 0.439 130 L N 4.789 126.056 121.223 0.073 0.000 2.313 130 L HA 0.575 4.915 4.340 -0.000 0.000 0.282 130 L C -0.865 175.977 176.870 -0.046 0.000 1.092 130 L CA 0.019 54.864 54.840 0.007 0.000 0.831 130 L CB 0.416 42.418 42.059 -0.095 0.000 1.159 130 L HN 0.471 nan 8.230 nan 0.000 0.442 131 V N 5.129 125.019 119.914 -0.041 0.000 2.444 131 V HA 0.705 4.825 4.120 -0.000 0.000 0.294 131 V C 0.482 176.429 176.094 -0.245 0.000 1.022 131 V CA -0.428 61.802 62.300 -0.116 0.000 0.850 131 V CB 1.333 33.128 31.823 -0.047 0.000 0.992 131 V HN 0.889 nan 8.190 nan 0.000 0.426 132 G N 2.952 111.425 108.800 -0.545 0.000 2.379 132 G HA2 0.721 4.681 3.960 -0.000 0.000 0.327 132 G HA3 0.721 4.681 3.960 -0.000 0.000 0.327 132 G C -0.423 173.856 174.900 -1.035 0.000 1.145 132 G CA -0.306 44.153 45.100 -1.069 0.000 0.905 132 G HN 0.906 nan 8.290 nan 0.000 0.466 133 S N 0.264 115.671 115.700 -0.488 0.000 2.564 133 S HA 0.745 5.215 4.470 -0.000 0.000 0.274 133 S C -1.446 173.288 174.600 0.224 0.000 1.124 133 S CA -0.862 57.286 58.200 -0.087 0.000 0.869 133 S CB 2.107 65.264 63.200 -0.072 0.000 1.105 133 S HN 1.009 nan 8.310 nan 0.000 0.472 134 L N 1.593 122.976 121.223 0.267 0.000 2.439 134 L HA 0.677 5.017 4.340 -0.000 0.000 0.270 134 L C -1.861 175.055 176.870 0.076 0.000 0.972 134 L CA -0.123 54.840 54.840 0.204 0.000 0.836 134 L CB 1.723 43.924 42.059 0.237 0.000 1.255 134 L HN 0.822 nan 8.230 nan 0.000 0.404 135 D N 4.078 124.505 120.400 0.045 0.000 2.252 135 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 135 D C -1.476 174.843 176.300 0.031 0.000 1.009 135 D CA 0.112 54.127 54.000 0.026 0.000 0.870 135 D CB 2.420 43.227 40.800 0.010 0.000 1.251 135 D HN 0.393 nan 8.370 nan 0.000 0.460 136 F N 1.333 121.195 119.950 -0.147 0.000 2.500 136 F HA 0.403 4.930 4.527 -0.000 0.000 0.349 136 F C 0.964 176.707 175.800 -0.096 0.000 1.127 136 F CA 0.016 57.894 58.000 -0.203 0.000 0.998 136 F CB 0.840 39.559 39.000 -0.468 0.000 1.237 136 F HN 0.613 nan 8.300 nan 0.000 0.439 137 G N 6.774 115.451 108.800 -0.205 0.000 2.652 137 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.318 137 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.318 137 G C -1.682 173.223 174.900 0.009 0.000 1.295 137 G CA 0.185 45.244 45.100 -0.068 0.000 0.999 137 G HN 0.553 nan 8.290 nan 0.000 0.548 138 P HA 0.300 nan 4.420 nan 0.000 0.253 138 P C 0.031 177.357 177.300 0.043 0.000 1.260 138 P CA 0.376 63.496 63.100 0.032 0.000 0.800 138 P CB 0.133 31.850 31.700 0.028 0.000 1.162 139 V N 1.339 121.310 119.914 0.095 0.000 2.398 139 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 139 V C 0.600 176.720 176.094 0.043 0.000 1.026 139 V CA -0.959 61.393 62.300 0.087 0.000 0.868 139 V CB 1.562 33.516 31.823 0.220 0.000 0.982 139 V HN -0.072 nan 8.190 nan 0.000 0.443 140 R N 4.211 124.682 120.500 -0.048 0.000 2.347 140 R HA 0.339 4.679 4.340 -0.000 0.000 0.304 140 R C 0.574 176.853 176.300 -0.036 0.000 1.072 140 R CA 0.206 56.263 56.100 -0.070 0.000 0.980 140 R CB 0.245 30.448 30.300 -0.162 0.000 0.986 140 R HN 0.789 nan 8.270 nan 0.000 0.448 141 I N 0.375 120.971 120.570 0.042 0.000 4.312 141 I HA 0.526 4.696 4.170 -0.000 0.000 0.324 141 I C 0.144 176.327 176.117 0.109 0.000 1.298 141 I CA -0.282 61.068 61.300 0.084 0.000 1.231 141 I CB 0.690 38.658 38.000 -0.054 0.000 1.152 141 I HN 0.427 nan 8.210 nan 0.000 0.421 142 A N 1.040 123.928 122.820 0.114 0.000 2.427 142 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 142 A C -0.680 177.017 177.584 0.189 0.000 1.036 142 A CA -0.312 51.787 52.037 0.102 0.000 0.701 142 A CB 1.242 20.235 19.000 -0.011 0.000 1.250 142 A HN 0.154 nan 8.150 nan 0.000 0.412 143 T N 1.401 116.018 114.554 0.106 0.000 2.847 143 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 143 T C 0.101 174.782 174.700 -0.032 0.000 0.998 143 T CA -0.128 61.971 62.100 -0.002 0.000 0.967 143 T CB 1.656 70.519 68.868 -0.009 0.000 0.954 143 T HN 1.215 nan 8.240 nan 0.000 0.441 144 G N 1.599 110.284 108.800 -0.191 0.000 2.481 144 G HA2 0.776 4.736 3.960 -0.000 0.000 0.315 144 G HA3 0.776 4.736 3.960 -0.000 0.000 0.315 144 G C -0.393 174.414 174.900 -0.155 0.000 1.231 144 G CA -0.721 44.334 45.100 -0.075 0.000 0.968 144 G HN 0.845 nan 8.290 nan 0.000 0.482 148 Y N 1.588 121.977 120.300 0.148 0.000 2.434 148 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 148 Y C 0.966 176.953 175.900 0.145 0.000 0.965 148 Y CA -0.320 57.847 58.100 0.111 0.000 1.205 148 Y CB 0.534 39.021 38.460 0.046 0.000 1.121 148 Y HN 0.665 nan 8.280 nan 0.000 0.507 149 K N 4.528 124.772 120.400 -0.260 0.000 3.278 149 K HA -0.330 3.990 4.320 -0.000 0.000 0.270 149 K C 0.315 176.985 176.600 0.116 0.000 0.955 149 K CA 0.960 57.047 56.287 -0.332 0.000 0.723 149 K CB -1.486 30.331 32.500 -1.138 0.000 1.382 149 K HN 0.878 nan 8.250 nan 0.000 0.461 150 Y N 0.654 120.982 120.300 0.046 0.000 2.128 150 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 150 Y C 1.399 177.367 175.900 0.113 0.000 1.154 150 Y CA 1.221 59.370 58.100 0.081 0.000 1.149 150 Y CB 0.306 38.818 38.460 0.086 0.000 0.976 150 Y HN 0.425 nan 8.280 nan 0.000 0.505 151 E N -0.075 120.322 120.200 0.328 0.000 2.321 151 E HA 0.578 4.928 4.350 -0.000 0.000 0.278 151 E C -1.353 175.410 176.600 0.270 0.000 0.902 151 E CA -1.028 55.522 56.400 0.249 0.000 0.758 151 E CB 1.757 31.560 29.700 0.172 0.000 1.213 151 E HN 0.025 nan 8.360 nan 0.000 0.426 152 A N 2.731 125.678 122.820 0.212 0.000 2.520 152 A HA 0.293 4.613 4.320 -0.000 0.000 0.235 152 A C -0.434 177.123 177.584 -0.045 0.000 1.065 152 A CA -0.211 51.852 52.037 0.043 0.000 0.764 152 A CB 0.194 19.204 19.000 0.016 0.000 1.002 152 A HN 0.483 nan 8.150 nan 0.000 0.502 153 L N 0.981 122.099 121.223 -0.176 0.000 2.352 153 L HA 0.386 4.726 4.340 -0.000 0.000 0.269 153 L C 0.095 176.873 176.870 -0.153 0.000 1.034 153 L CA -0.326 54.432 54.840 -0.137 0.000 0.806 153 L CB 1.548 43.507 42.059 -0.166 0.000 1.244 153 L HN 0.748 nan 8.230 nan 0.000 0.447 154 D N 1.320 121.650 120.400 -0.116 0.000 2.342 154 D HA 0.091 4.731 4.640 -0.000 0.000 0.260 154 D C 1.034 177.244 176.300 -0.150 0.000 1.278 154 D CA 0.309 54.242 54.000 -0.111 0.000 0.910 154 D CB 0.663 41.416 40.800 -0.079 0.000 1.079 154 D HN 0.376 nan 8.370 nan 0.000 0.496 155 R N 1.459 121.862 120.500 -0.162 0.000 2.073 155 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 155 R C 2.218 178.420 176.300 -0.162 0.000 1.120 155 R CA 1.014 56.998 56.100 -0.192 0.000 0.967 155 R CB 0.100 30.291 30.300 -0.182 0.000 0.862 155 R HN 0.326 nan 8.270 nan 0.000 0.436 156 S N 0.703 116.332 115.700 -0.119 0.000 2.370 156 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 156 S C 2.075 176.613 174.600 -0.103 0.000 1.033 156 S CA 1.309 59.451 58.200 -0.097 0.000 1.011 156 S CB -0.323 62.834 63.200 -0.071 0.000 0.852 156 S HN 0.489 nan 8.310 nan 0.000 0.457 157 A N 1.767 124.524 122.820 -0.105 0.000 1.883 157 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 157 A C 2.147 179.644 177.584 -0.145 0.000 1.186 157 A CA 1.641 53.614 52.037 -0.106 0.000 0.624 157 A CB -0.883 18.062 19.000 -0.090 0.000 0.822 157 A HN 0.413 nan 8.150 nan 0.000 0.444 158 L N -0.029 121.073 121.223 -0.201 0.000 1.971 158 L HA -0.188 4.151 4.340 -0.000 0.000 0.215 158 L C 2.262 178.966 176.870 -0.278 0.000 1.072 158 L CA 2.151 56.810 54.840 -0.301 0.000 0.758 158 L CB -0.772 41.024 42.059 -0.439 0.000 0.889 158 L HN 0.402 nan 8.230 nan 0.000 0.433 159 L N -0.458 120.627 121.223 -0.230 0.000 2.211 159 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 159 L C 2.574 179.372 176.870 -0.120 0.000 1.092 159 L CA 1.215 55.958 54.840 -0.162 0.000 0.767 159 L CB -0.895 41.093 42.059 -0.118 0.000 0.894 159 L HN 0.539 nan 8.230 nan 0.000 0.437 160 A N -0.657 122.093 122.820 -0.116 0.000 1.854 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.214 160 A C 2.515 180.049 177.584 -0.084 0.000 1.192 160 A CA 1.712 53.699 52.037 -0.083 0.000 0.611 160 A CB -0.830 18.126 19.000 -0.074 0.000 0.832 160 A HN 0.435 nan 8.150 nan 0.000 0.442 161 S N -0.016 115.617 115.700 -0.113 0.000 2.392 161 S HA -0.161 4.309 4.470 -0.000 0.000 0.232 161 S C 1.711 176.247 174.600 -0.107 0.000 1.041 161 S CA 1.770 59.904 58.200 -0.111 0.000 1.026 161 S CB -0.587 62.525 63.200 -0.147 0.000 0.845 161 S HN 0.449 nan 8.310 nan 0.000 0.465 162 L N 0.449 121.597 121.223 -0.125 0.000 2.599 162 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 162 L C 2.638 179.490 176.870 -0.030 0.000 1.141 162 L CA 0.562 55.346 54.840 -0.094 0.000 0.877 162 L CB -0.423 41.565 42.059 -0.118 0.000 1.009 162 L HN 0.475 nan 8.230 nan 0.000 0.447 163 A N -0.717 122.090 122.820 -0.021 0.000 2.095 163 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 163 A C 0.947 178.583 177.584 0.087 0.000 1.162 163 A CA -0.101 51.953 52.037 0.029 0.000 0.753 163 A CB -0.024 18.971 19.000 -0.009 0.000 0.840 163 A HN 0.306 nan 8.150 nan 0.000 0.468 164 E N 1.572 121.779 120.200 0.011 0.000 2.467 164 E HA 0.087 4.437 4.350 -0.000 0.000 0.264 164 E C -2.286 174.232 176.600 -0.136 0.000 1.020 164 E CA -1.364 55.026 56.400 -0.017 0.000 0.945 164 E CB 0.092 29.760 29.700 -0.053 0.000 0.942 164 E HN 0.312 nan 8.360 nan 0.000 0.449 165 P HA -0.002 nan 4.420 nan 0.000 0.271 165 P C -0.864 175.879 177.300 -0.929 0.000 1.216 165 P CA 0.067 62.679 63.100 -0.815 0.000 0.776 165 P CB 0.589 31.835 31.700 -0.756 0.000 0.881 166 N N 2.401 120.398 118.700 -1.172 0.000 2.408 166 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 166 N C -0.682 174.253 175.510 -0.959 0.000 1.002 166 N CA -0.197 52.248 53.050 -1.008 0.000 0.907 166 N CB 0.759 38.414 38.487 -1.387 0.000 1.161 166 N HN 0.270 nan 8.380 nan 0.000 0.488 167 F N 1.483 121.333 119.950 -0.167 0.000 2.450 167 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 167 F C 0.351 176.192 175.800 0.068 0.000 1.093 167 F CA -0.696 57.276 58.000 -0.047 0.000 1.003 167 F CB 1.289 40.267 39.000 -0.037 0.000 1.151 167 F HN 0.067 nan 8.300 nan 0.000 0.474 168 L N 3.665 125.035 121.223 0.244 0.000 2.401 168 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 168 L C -1.263 175.732 176.870 0.208 0.000 0.991 168 L CA -1.146 53.774 54.840 0.134 0.000 0.818 168 L CB 2.264 44.275 42.059 -0.081 0.000 1.321 168 L HN 0.399 nan 8.230 nan 0.000 0.413 169 L N 3.420 124.790 121.223 0.245 0.000 2.270 169 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 169 L C -0.026 176.894 176.870 0.084 0.000 1.059 169 L CA 0.004 54.952 54.840 0.181 0.000 0.839 169 L CB 0.542 42.718 42.059 0.195 0.000 1.221 169 L HN 0.478 nan 8.230 nan 0.000 0.431 170 K N 6.066 126.513 120.400 0.078 0.000 2.297 170 K HA 0.479 4.799 4.320 -0.000 0.000 0.286 170 K C -1.175 175.446 176.600 0.035 0.000 1.053 170 K CA -0.258 56.057 56.287 0.046 0.000 0.940 170 K CB 0.450 32.980 32.500 0.049 0.000 1.019 170 K HN 0.722 nan 8.250 nan 0.000 0.475 171 I N 6.383 126.962 120.570 0.016 0.000 2.468 171 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 171 I C -0.749 175.375 176.117 0.012 0.000 1.039 171 I CA -0.895 60.408 61.300 0.005 0.000 1.074 171 I CB 1.562 39.553 38.000 -0.015 0.000 1.228 171 I HN 0.450 nan 8.210 nan 0.000 0.436 172 I N 7.799 128.381 120.570 0.021 0.000 2.465 172 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 172 I C -2.345 173.795 176.117 0.040 0.000 1.014 172 I CA -2.373 58.944 61.300 0.028 0.000 1.093 172 I CB 2.125 40.144 38.000 0.031 0.000 1.267 172 I HN 0.221 nan 8.210 nan 0.000 0.431 173 P HA 0.146 nan 4.420 nan 0.000 0.275 173 P C -0.505 176.857 177.300 0.103 0.000 1.228 173 P CA -0.039 63.098 63.100 0.061 0.000 0.786 173 P CB 0.886 32.608 31.700 0.037 0.000 0.927 174 H N 1.506 120.579 119.070 0.005 0.000 2.597 174 H HA 0.067 4.623 4.556 -0.000 0.000 0.370 174 H C 1.404 176.735 175.328 0.005 0.000 1.281 174 H CA -0.138 55.913 56.048 0.005 0.000 1.422 174 H CB 0.661 30.427 29.762 0.005 0.000 1.524 174 H HN 0.154 nan 8.280 nan 0.000 0.607 175 V N 0.106 119.710 119.914 -0.516 0.000 2.546 175 V HA -0.217 3.903 4.120 -0.000 0.000 0.254 175 V C 1.234 177.201 176.094 -0.212 0.000 1.076 175 V CA 2.118 64.217 62.300 -0.334 0.000 1.087 175 V CB -0.663 30.944 31.823 -0.360 0.000 0.674 175 V HN 0.861 nan 8.190 nan 0.000 0.470 176 D N -0.015 120.265 120.400 -0.200 0.000 2.339 176 D HA 0.281 4.920 4.640 -0.000 0.000 0.217 176 D C 1.669 177.972 176.300 0.006 0.000 1.050 176 D CA 0.716 54.687 54.000 -0.049 0.000 0.856 176 D CB 0.240 41.051 40.800 0.018 0.000 0.922 176 D HN 0.863 nan 8.370 nan 0.000 0.518 177 G N 0.230 109.040 108.800 0.017 0.000 2.217 177 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.246 177 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.246 177 G C 0.415 175.343 174.900 0.048 0.000 0.990 177 G CA 0.348 45.465 45.100 0.029 0.000 0.627 177 G HN 0.849 nan 8.290 nan 0.000 0.522 178 S N 1.407 117.153 115.700 0.076 0.000 2.601 178 S HA 0.681 5.151 4.470 -0.000 0.000 0.271 178 S C -2.078 172.568 174.600 0.076 0.000 1.305 178 S CA -0.911 57.329 58.200 0.067 0.000 1.022 178 S CB 2.077 65.318 63.200 0.068 0.000 0.940 178 S HN 0.299 nan 8.310 nan 0.000 0.525 179 P HA 0.242 nan 4.420 nan 0.000 0.271 179 P C -0.074 177.244 177.300 0.030 0.000 1.226 179 P CA -0.233 62.888 63.100 0.035 0.000 0.765 179 P CB 0.967 32.673 31.700 0.010 0.000 0.835 180 R N 3.921 124.447 120.500 0.043 0.000 2.128 180 R HA 0.261 4.601 4.340 -0.000 0.000 0.211 180 R C 0.488 176.792 176.300 0.006 0.000 1.067 180 R CA 1.039 57.145 56.100 0.009 0.000 1.010 180 R CB -0.087 30.253 30.300 0.067 0.000 0.922 180 R HN 0.441 nan 8.270 nan 0.000 0.457 181 I N -0.335 120.250 120.570 0.025 0.000 2.498 181 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 181 I C -1.216 174.923 176.117 0.037 0.000 1.032 181 I CA -0.978 60.340 61.300 0.030 0.000 1.073 181 I CB 2.308 40.326 38.000 0.030 0.000 1.251 181 I HN 0.033 nan 8.210 nan 0.000 0.426 182 C N 6.772 126.110 119.300 0.064 0.000 3.027 182 C HA 0.468 4.928 4.460 -0.000 0.000 0.350 182 C C -1.037 174.097 174.990 0.240 0.000 1.042 182 C CA -0.088 58.976 59.018 0.077 0.000 1.350 182 C CB -0.281 27.466 27.740 0.011 0.000 1.809 182 C HN 0.942 nan 8.230 nan 0.000 0.513 183 E N 4.861 125.210 120.200 0.247 0.000 2.392 183 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 183 E C -1.572 175.204 176.600 0.293 0.000 0.964 183 E CA -0.954 55.636 56.400 0.316 0.000 0.777 183 E CB 1.335 31.128 29.700 0.154 0.000 1.249 183 E HN 0.530 nan 8.360 nan 0.000 0.449 184 L N 1.606 123.001 121.223 0.285 0.000 2.305 184 L HA 0.443 4.783 4.340 -0.000 0.000 0.281 184 L C -0.493 176.445 176.870 0.112 0.000 1.085 184 L CA -0.954 53.968 54.840 0.137 0.000 0.813 184 L CB 1.199 43.194 42.059 -0.106 0.000 1.157 184 L HN 0.351 nan 8.230 nan 0.000 0.436 185 V N 3.965 123.967 119.914 0.147 0.000 2.555 185 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 185 V C -0.088 176.125 176.094 0.197 0.000 1.038 185 V CA -0.717 61.678 62.300 0.157 0.000 0.887 185 V CB 2.031 33.931 31.823 0.129 0.000 0.991 185 V HN 0.709 nan 8.190 nan 0.000 0.434 186 R N 3.835 124.432 120.500 0.163 0.000 2.445 186 R HA 0.628 4.968 4.340 -0.000 0.000 0.308 186 R C -1.693 174.610 176.300 0.005 0.000 0.961 186 R CA -0.452 55.625 56.100 -0.038 0.000 0.862 186 R CB 1.580 31.917 30.300 0.062 0.000 1.144 186 R HN 0.823 nan 8.270 nan 0.000 0.447 187 Y N 0.969 121.117 120.300 -0.254 0.000 2.553 187 Y HA 0.522 5.072 4.550 -0.000 0.000 0.347 187 Y C -1.410 174.311 175.900 -0.298 0.000 1.019 187 Y CA -1.092 56.958 58.100 -0.084 0.000 1.032 187 Y CB 1.549 40.082 38.460 0.122 0.000 1.284 187 Y HN 0.465 nan 8.280 nan 0.000 0.466 188 H N 1.114 120.280 119.070 0.160 0.000 2.621 188 H HA 0.420 4.976 4.556 -0.000 0.000 0.360 188 H C -0.788 174.686 175.328 0.243 0.000 1.163 188 H CA -0.565 55.512 56.048 0.049 0.000 1.194 188 H CB 2.414 32.199 29.762 0.039 0.000 1.649 188 H HN 0.848 nan 8.280 nan 0.000 0.532 189 T N 0.064 114.781 114.554 0.271 0.000 2.744 189 T HA 0.420 4.769 4.350 -0.000 0.000 0.291 189 T C 0.584 175.404 174.700 0.201 0.000 0.957 189 T CA -0.832 61.419 62.100 0.252 0.000 1.002 189 T CB 0.852 69.827 68.868 0.178 0.000 0.919 189 T HN 0.671 nan 8.240 nan 0.000 0.468 190 T N -0.877 113.797 114.554 0.200 0.000 2.858 190 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 190 T C -0.169 174.607 174.700 0.127 0.000 1.052 190 T CA -0.672 61.511 62.100 0.139 0.000 1.009 190 T CB 0.904 69.849 68.868 0.128 0.000 1.241 190 T HN 0.648 nan 8.240 nan 0.000 0.542 191 D N -0.297 120.157 120.400 0.090 0.000 2.704 191 D HA -0.128 4.512 4.640 -0.000 0.000 0.232 191 D C -0.501 175.849 176.300 0.084 0.000 1.183 191 D CA 0.360 54.407 54.000 0.078 0.000 0.647 191 D CB -1.185 39.666 40.800 0.085 0.000 1.013 191 D HN 0.569 nan 8.370 nan 0.000 0.415 192 V N 0.652 120.607 119.914 0.069 0.000 2.530 192 V HA 0.597 4.717 4.120 -0.000 0.000 0.282 192 V C 0.945 177.067 176.094 0.047 0.000 1.048 192 V CA 0.142 62.482 62.300 0.067 0.000 0.997 192 V CB 1.391 33.239 31.823 0.042 0.000 0.987 192 V HN 0.463 nan 8.190 nan 0.000 0.477 193 A N 6.699 129.556 122.820 0.062 0.000 2.291 193 A HA 0.716 5.036 4.320 -0.000 0.000 0.311 193 A C -0.577 177.035 177.584 0.047 0.000 1.224 193 A CA -0.587 51.476 52.037 0.043 0.000 0.821 193 A CB 0.452 19.482 19.000 0.050 0.000 1.172 193 A HN 0.608 nan 8.150 nan 0.000 0.494 194 I N 2.984 123.557 120.570 0.005 0.000 2.396 194 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 194 I C 0.955 177.063 176.117 -0.015 0.000 1.056 194 I CA 0.284 61.577 61.300 -0.012 0.000 1.365 194 I CB 0.793 38.730 38.000 -0.105 0.000 1.407 194 I HN 0.798 nan 8.210 nan 0.000 0.509 195 K N 4.006 124.419 120.400 0.021 0.000 2.262 195 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 195 K C 0.886 177.475 176.600 -0.019 0.000 1.049 195 K CA 0.287 56.593 56.287 0.032 0.000 0.979 195 K CB 0.550 33.104 32.500 0.091 0.000 0.773 195 K HN 0.836 nan 8.250 nan 0.000 0.474 196 G N -0.101 108.603 108.800 -0.159 0.000 2.547 196 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 196 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 196 G C -1.999 172.251 174.900 -1.084 0.000 1.471 196 G CA -0.398 44.334 45.100 -0.614 0.000 0.798 196 G HN 0.092 nan 8.290 nan 0.000 0.504 197 A N 0.126 121.882 122.820 -1.774 0.000 2.512 197 A HA 0.783 5.103 4.320 -0.000 0.000 0.294 197 A C -1.570 175.320 177.584 -1.157 0.000 1.054 197 A CA -0.614 50.772 52.037 -1.085 0.000 0.756 197 A CB 0.980 19.660 19.000 -0.533 0.000 1.293 197 A HN 0.878 nan 8.150 nan 0.000 0.395 198 W N 0.519 121.823 121.300 0.007 0.000 3.029 198 W HA 0.735 5.394 4.660 -0.000 0.000 0.339 198 W C 0.140 176.701 176.519 0.071 0.000 1.198 198 W CA -0.524 56.831 57.345 0.016 0.000 1.148 198 W CB 2.218 31.659 29.460 -0.033 0.000 1.451 198 W HN 0.902 nan 8.180 nan 0.000 0.564 199 S N 0.660 116.543 115.700 0.305 0.000 2.600 199 S HA 0.939 5.409 4.470 -0.000 0.000 0.300 199 S C -0.926 173.783 174.600 0.180 0.000 1.087 199 S CA -0.080 58.241 58.200 0.202 0.000 0.965 199 S CB 1.858 65.140 63.200 0.136 0.000 1.089 199 S HN 0.985 nan 8.310 nan 0.000 0.496 200 A N 2.432 125.288 122.820 0.060 0.000 2.569 200 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 200 A C -3.256 174.226 177.584 -0.171 0.000 1.032 200 A CA -1.077 50.856 52.037 -0.172 0.000 0.669 200 A CB -0.108 18.722 19.000 -0.284 0.000 1.290 200 A HN 0.634 nan 8.150 nan 0.000 0.422 201 P HA 0.431 nan 4.420 nan 0.000 0.267 201 P C 0.309 177.555 177.300 -0.089 0.000 1.201 201 P CA 0.630 63.647 63.100 -0.138 0.000 0.775 201 P CB 0.708 32.319 31.700 -0.149 0.000 0.854 202 G N -0.432 108.353 108.800 -0.025 0.000 2.672 202 G HA2 0.633 4.593 3.960 -0.000 0.000 0.292 202 G HA3 0.633 4.593 3.960 -0.000 0.000 0.292 202 G C -1.407 173.500 174.900 0.012 0.000 1.375 202 G CA -0.520 44.585 45.100 0.009 0.000 0.890 202 G HN 0.626 nan 8.290 nan 0.000 0.476 203 S N -1.029 114.681 115.700 0.016 0.000 2.579 203 S HA 0.818 5.288 4.470 -0.000 0.000 0.272 203 S C -1.772 172.832 174.600 0.006 0.000 1.141 203 S CA -0.779 57.419 58.200 -0.003 0.000 0.843 203 S CB 2.164 65.350 63.200 -0.023 0.000 1.122 203 S HN 1.458 nan 8.310 nan 0.000 0.468 204 L N 1.019 122.219 121.223 -0.039 0.000 2.543 204 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 204 L C -1.198 175.576 176.870 -0.160 0.000 0.945 204 L CA -0.084 54.712 54.840 -0.073 0.000 0.869 204 L CB 1.944 43.955 42.059 -0.080 0.000 1.294 204 L HN 1.046 nan 8.230 nan 0.000 0.405 205 E N 4.497 124.603 120.200 -0.158 0.000 2.234 205 E HA 0.700 5.050 4.350 -0.000 0.000 0.266 205 E C -1.756 174.664 176.600 -0.299 0.000 0.877 205 E CA -0.608 55.652 56.400 -0.234 0.000 0.758 205 E CB 1.476 31.075 29.700 -0.169 0.000 1.170 205 E HN 0.680 nan 8.360 nan 0.000 0.415 206 L N 3.649 124.618 121.223 -0.423 0.000 2.333 206 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 206 L C -0.293 176.255 176.870 -0.537 0.000 1.010 206 L CA -1.030 53.591 54.840 -0.365 0.000 0.818 206 L CB 1.770 43.656 42.059 -0.288 0.000 1.306 206 L HN 0.527 nan 8.230 nan 0.000 0.430 207 H N 0.903 119.927 119.070 -0.076 0.000 2.690 207 H HA 0.373 4.929 4.556 -0.000 0.000 0.368 207 H C -2.430 172.882 175.328 -0.028 0.000 1.150 207 H CA -1.684 54.336 56.048 -0.046 0.000 1.174 207 H CB 2.343 32.087 29.762 -0.030 0.000 1.684 207 H HN 0.337 nan 8.280 nan 0.000 0.538 208 P HA 0.033 nan 4.420 nan 0.000 0.269 208 P C -0.317 177.027 177.300 0.074 0.000 1.209 208 P CA 0.506 63.632 63.100 0.045 0.000 0.776 208 P CB 1.371 33.078 31.700 0.013 0.000 0.876 209 H N 0.647 119.681 119.070 -0.060 0.000 3.086 209 H HA 0.329 4.885 4.556 -0.000 0.000 0.353 209 H C 0.334 175.596 175.328 -0.111 0.000 1.134 209 H CA -0.254 55.733 56.048 -0.102 0.000 1.248 209 H CB 2.296 31.938 29.762 -0.200 0.000 1.878 209 H HN 0.383 nan 8.280 nan 0.000 0.527 210 A N 3.619 126.341 122.820 -0.164 0.000 2.019 210 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 210 A C 1.285 178.918 177.584 0.081 0.000 1.164 210 A CA 1.378 53.395 52.037 -0.034 0.000 0.644 210 A CB 0.022 18.971 19.000 -0.086 0.000 0.805 210 A HN 0.368 nan 8.150 nan 0.000 0.449 211 L N -2.411 118.965 121.223 0.255 0.000 2.766 211 L HA 0.444 4.784 4.340 -0.000 0.000 0.242 211 L C 0.873 177.562 176.870 -0.302 0.000 1.136 211 L CA 0.847 55.702 54.840 0.025 0.000 0.933 211 L CB 0.563 42.695 42.059 0.123 0.000 1.241 211 L HN 0.287 nan 8.230 nan 0.000 0.522 212 A N 0.386 122.996 122.820 -0.350 0.000 3.266 212 A HA 0.581 4.901 4.320 -0.000 0.000 0.310 212 A C -2.276 175.259 177.584 -0.082 0.000 1.066 212 A CA -0.564 51.260 52.037 -0.356 0.000 0.839 212 A CB 0.064 18.411 19.000 -1.088 0.000 1.192 212 A HN -0.041 nan 8.150 nan 0.000 0.496 213 P HA 0.074 nan 4.420 nan 0.000 0.237 213 P C 1.243 178.594 177.300 0.086 0.000 1.723 213 P CA 0.229 63.361 63.100 0.054 0.000 0.882 213 P CB -0.343 31.389 31.700 0.053 0.000 1.810 214 V N -1.931 118.044 119.914 0.101 0.000 2.490 214 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 214 V C 2.273 178.432 176.094 0.109 0.000 1.061 214 V CA 1.815 64.212 62.300 0.161 0.000 1.064 214 V CB -1.900 30.055 31.823 0.220 0.000 0.670 214 V HN 0.191 nan 8.190 nan 0.000 0.461 215 A N 0.406 123.250 122.820 0.040 0.000 2.168 215 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 215 A C 2.371 179.969 177.584 0.023 0.000 1.152 215 A CA 1.371 53.406 52.037 -0.003 0.000 0.716 215 A CB -0.749 18.231 19.000 -0.034 0.000 0.794 215 A HN 0.932 nan 8.150 nan 0.000 0.465 216 A N -0.836 122.014 122.820 0.051 0.000 2.076 216 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 216 A C 0.682 178.314 177.584 0.080 0.000 1.160 216 A CA 0.809 52.880 52.037 0.056 0.000 0.653 216 A CB -0.289 18.747 19.000 0.060 0.000 0.801 216 A HN 0.356 nan 8.150 nan 0.000 0.455 217 L N 1.715 123.013 121.223 0.124 0.000 2.321 217 L HA 0.321 4.661 4.340 -0.000 0.000 0.272 217 L C -2.351 174.652 176.870 0.222 0.000 1.050 217 L CA -2.226 52.724 54.840 0.184 0.000 0.893 217 L CB 1.030 43.221 42.059 0.219 0.000 1.272 217 L HN 0.064 nan 8.230 nan 0.000 0.435 218 P HA 0.066 nan 4.420 nan 0.000 0.275 218 P C -0.276 177.007 177.300 -0.029 0.000 1.227 218 P CA -0.226 62.878 63.100 0.008 0.000 0.781 218 P CB 1.281 32.981 31.700 0.000 0.000 0.906 219 V N 5.387 125.115 119.914 -0.309 0.000 2.364 219 V HA 0.007 4.127 4.120 -0.000 0.000 0.252 219 V C 1.860 177.863 176.094 -0.151 0.000 1.075 219 V CA 0.353 62.370 62.300 -0.473 0.000 1.033 219 V CB -0.499 30.934 31.823 -0.651 0.000 1.116 219 V HN 0.507 nan 8.190 nan 0.000 0.488 220 L N 2.648 123.870 121.223 -0.003 0.000 2.145 220 L HA 0.286 4.626 4.340 -0.000 0.000 0.201 220 L C 1.071 177.950 176.870 0.015 0.000 1.075 220 L CA 0.960 55.808 54.840 0.013 0.000 0.773 220 L CB 0.227 42.317 42.059 0.051 0.000 0.936 220 L HN 0.665 nan 8.230 nan 0.000 0.451 221 E N -0.196 120.037 120.200 0.055 0.000 2.304 221 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 221 E C -1.511 175.146 176.600 0.096 0.000 0.898 221 E CA -0.453 55.977 56.400 0.051 0.000 0.764 221 E CB 2.665 32.395 29.700 0.049 0.000 1.216 221 E HN -0.241 nan 8.360 nan 0.000 0.419 222 V N 5.913 125.870 119.914 0.070 0.000 2.583 222 V HA 0.134 4.254 4.120 -0.000 0.000 0.287 222 V C 0.995 177.146 176.094 0.095 0.000 1.051 222 V CA 0.182 62.547 62.300 0.109 0.000 1.010 222 V CB 1.181 33.045 31.823 0.069 0.000 0.988 222 V HN 0.761 nan 8.190 nan 0.000 0.478 223 L N 3.360 124.650 121.223 0.111 0.000 2.445 223 L HA 0.293 4.633 4.340 -0.000 0.000 0.207 223 L C 0.783 177.695 176.870 0.071 0.000 1.053 223 L CA 0.488 55.375 54.840 0.079 0.000 0.841 223 L CB 0.522 42.625 42.059 0.073 0.000 1.074 223 L HN 0.794 nan 8.230 nan 0.000 0.479 224 S N -0.840 114.911 115.700 0.086 0.000 2.588 224 S HA 0.820 5.290 4.470 -0.000 0.000 0.269 224 S C -1.148 173.514 174.600 0.104 0.000 1.157 224 S CA -0.394 57.855 58.200 0.081 0.000 0.824 224 S CB 2.428 65.669 63.200 0.069 0.000 1.126 224 S HN 0.074 nan 8.310 nan 0.000 0.464 225 A N 1.487 124.368 122.820 0.102 0.000 2.398 225 A HA 0.904 5.224 4.320 -0.000 0.000 0.301 225 A C -0.884 176.795 177.584 0.157 0.000 1.041 225 A CA -0.899 51.217 52.037 0.132 0.000 0.711 225 A CB 1.278 20.340 19.000 0.105 0.000 1.240 225 A HN 0.700 nan 8.150 nan 0.000 0.420 226 R N 1.311 121.939 120.500 0.213 0.000 2.750 226 R HA 0.527 4.867 4.340 -0.000 0.000 0.281 226 R C -1.208 175.334 176.300 0.404 0.000 0.972 226 R CA -0.533 55.735 56.100 0.281 0.000 0.912 226 R CB 1.666 32.122 30.300 0.260 0.000 1.187 226 R HN 0.967 nan 8.270 nan 0.000 0.464 227 H N 2.653 121.931 119.070 0.346 0.000 2.689 227 H HA 0.526 5.082 4.556 -0.000 0.000 0.346 227 H C -1.371 174.267 175.328 0.517 0.000 1.037 227 H CA -0.748 55.516 56.048 0.360 0.000 1.234 227 H CB 1.119 31.065 29.762 0.306 0.000 1.572 227 H HN 0.500 nan 8.280 nan 0.000 0.524 228 F N 2.589 122.732 119.950 0.323 0.000 2.645 228 F HA 0.632 5.159 4.527 -0.000 0.000 0.310 228 F C -2.250 173.670 175.800 0.201 0.000 1.102 228 F CA -0.986 57.052 58.000 0.064 0.000 0.952 228 F CB 0.878 39.809 39.000 -0.115 0.000 1.326 228 F HN 0.138 nan 8.300 nan 0.000 0.456 229 V N 1.872 121.936 119.914 0.251 0.000 2.540 229 V HA 0.741 4.861 4.120 -0.000 0.000 0.302 229 V C -0.302 175.930 176.094 0.231 0.000 1.035 229 V CA -0.598 61.833 62.300 0.218 0.000 0.873 229 V CB 1.311 33.264 31.823 0.217 0.000 0.992 229 V HN 1.331 nan 8.190 nan 0.000 0.428 230 C N 1.301 120.741 119.300 0.234 0.000 3.318 230 C HA 0.798 5.258 4.460 -0.000 0.000 0.322 230 C C -1.438 173.666 174.990 0.190 0.000 1.398 230 C CA -0.805 58.340 59.018 0.212 0.000 1.339 230 C CB 1.929 29.829 27.740 0.267 0.000 1.668 230 C HN 0.715 nan 8.230 nan 0.000 0.462 231 D N 1.742 122.239 120.400 0.163 0.000 2.198 231 D HA 0.823 5.463 4.640 -0.000 0.000 0.247 231 D C -0.308 176.104 176.300 0.186 0.000 1.010 231 D CA -0.068 54.037 54.000 0.175 0.000 0.880 231 D CB 1.824 42.705 40.800 0.135 0.000 1.209 231 D HN 1.021 nan 8.370 nan 0.000 0.451 232 L N -2.046 119.318 121.223 0.236 0.000 2.710 232 L HA 0.588 4.928 4.340 -0.000 0.000 0.260 232 L C -1.585 175.472 176.870 0.313 0.000 0.993 232 L CA -0.653 54.325 54.840 0.230 0.000 0.877 232 L CB 2.027 44.204 42.059 0.197 0.000 1.461 232 L HN 0.193 nan 8.230 nan 0.000 0.413 233 T N 3.116 117.836 114.554 0.278 0.000 2.779 233 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 233 T C -0.133 174.788 174.700 0.368 0.000 0.987 233 T CA -0.341 61.959 62.100 0.334 0.000 0.966 233 T CB 1.533 70.548 68.868 0.244 0.000 0.933 233 T HN 0.524 nan 8.240 nan 0.000 0.442 234 L N 4.256 125.767 121.223 0.480 0.000 2.312 234 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 234 L C -0.378 176.849 176.870 0.594 0.000 1.091 234 L CA -0.503 54.606 54.840 0.448 0.000 0.846 234 L CB 0.202 42.494 42.059 0.389 0.000 1.219 234 L HN 0.602 nan 8.230 nan 0.000 0.439 235 D N 4.367 125.087 120.400 0.533 0.000 2.344 235 D HA 0.261 4.901 4.640 -0.000 0.000 0.244 235 D C 0.250 176.947 176.300 0.662 0.000 1.134 235 D CA -0.200 54.107 54.000 0.512 0.000 0.930 235 D CB 1.309 42.337 40.800 0.380 0.000 1.175 235 D HN 0.374 nan 8.370 nan 0.000 0.437 236 L N 0.810 122.308 121.223 0.459 0.000 2.485 236 L HA 0.235 4.575 4.340 -0.000 0.000 0.275 236 L C 1.458 178.500 176.870 0.288 0.000 1.207 236 L CA -0.118 54.876 54.840 0.257 0.000 0.855 236 L CB 0.118 42.234 42.059 0.095 0.000 1.114 236 L HN 0.297 nan 8.230 nan 0.000 0.485 237 G N 0.993 109.915 108.800 0.203 0.000 2.562 237 G HA2 0.515 4.475 3.960 -0.000 0.000 0.275 237 G HA3 0.515 4.475 3.960 -0.000 0.000 0.275 237 G C -0.272 174.723 174.900 0.158 0.000 1.196 237 G CA -0.257 45.006 45.100 0.272 0.000 0.908 237 G HN 0.648 nan 8.290 nan 0.000 0.524 238 T N -2.670 111.983 114.554 0.165 0.000 2.908 238 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 238 T C -0.373 174.403 174.700 0.126 0.000 1.034 238 T CA -0.755 61.424 62.100 0.132 0.000 1.010 238 T CB 1.748 70.702 68.868 0.144 0.000 1.068 238 T HN 0.377 nan 8.240 nan 0.000 0.481 239 V N 3.250 123.225 119.914 0.101 0.000 2.455 239 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 239 V C 1.499 177.662 176.094 0.116 0.000 1.045 239 V CA -0.122 62.235 62.300 0.096 0.000 0.976 239 V CB 0.671 32.531 31.823 0.062 0.000 0.993 239 V HN 0.933 nan 8.190 nan 0.000 0.475 240 V N 1.853 121.845 119.914 0.131 0.000 3.661 240 V HA 0.492 4.612 4.120 -0.000 0.000 0.271 240 V C 0.056 176.293 176.094 0.239 0.000 1.315 240 V CA 0.281 62.693 62.300 0.188 0.000 1.072 240 V CB -0.100 31.871 31.823 0.247 0.000 0.830 240 V HN 0.575 nan 8.190 nan 0.000 0.443 241 F N 1.026 120.942 119.950 -0.056 0.000 2.670 241 F HA 0.585 5.112 4.527 -0.000 0.000 0.332 241 F C -1.667 174.066 175.800 -0.112 0.000 1.179 241 F CA -0.792 57.144 58.000 -0.106 0.000 1.076 241 F CB 1.590 40.444 39.000 -0.242 0.000 1.322 241 F HN -0.021 nan 8.300 nan 0.000 0.515 242 D N 4.958 125.049 120.400 -0.516 0.000 2.427 242 D HA 0.181 4.821 4.640 -0.000 0.000 0.226 242 D C 0.444 176.497 176.300 -0.411 0.000 1.076 242 D CA -0.055 53.781 54.000 -0.273 0.000 0.849 242 D CB 0.717 41.407 40.800 -0.183 0.000 1.052 242 D HN 0.579 nan 8.370 nan 0.000 0.515 243 Y N 2.180 122.429 120.300 -0.085 0.000 2.403 243 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 243 Y C 1.184 177.063 175.900 -0.034 0.000 1.143 243 Y CA 0.646 58.767 58.100 0.035 0.000 1.257 243 Y CB 0.157 38.708 38.460 0.152 0.000 0.984 243 Y HN 0.265 nan 8.280 nan 0.000 0.550 244 L N 0.000 121.276 121.223 0.088 0.000 2.949 244 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 244 L CA 0.000 54.858 54.840 0.030 0.000 0.813 244 L CB 0.000 42.075 42.059 0.026 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502