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 2eb6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFDKHTHTLI AQRLDQAEKQ REQIRAISLD YPEITIEDAY AVQREWVRLK DATA SEQUENCE IAEGRTLKGH KIGLTSKAMQ ASSQISEPDY GALLDDMFFH DGSDIPTDRF DATA SEQUENCE IVPRIEVELA FVLAKPLRGP NCTLFDVYNA TDYVIPALEL IDARCHNIDP DATA SEQUENCE ETQRPRKVFD TISDNAANAG VILGGRPIKP DELDLRWISA LMYRNGVIEE DATA SEQUENCE TGVAAGVLNH PANGVAWLAN KLAPYDVQLE AGQIILGGSF TRPVPARKGD DATA SEQUENCE TFHVDYGNMG SISCRFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.239 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 F N 1.492 121.446 119.950 0.007 0.000 2.406 2 F HA 0.402 4.929 4.527 0.000 0.000 0.327 2 F C 0.779 176.449 175.800 -0.216 0.000 1.153 2 F CA -0.266 57.642 58.000 -0.154 0.000 1.218 2 F CB 0.218 39.010 39.000 -0.347 0.000 1.215 2 F HN 0.617 nan 8.300 nan 0.000 0.570 3 D N 0.524 120.942 120.400 0.031 0.000 2.357 3 D HA 0.075 4.715 4.640 0.000 0.000 0.242 3 D C 1.232 177.434 176.300 -0.163 0.000 1.153 3 D CA -0.229 53.782 54.000 0.020 0.000 0.918 3 D CB 0.866 41.756 40.800 0.149 0.000 1.181 3 D HN 0.546 nan 8.370 nan 0.000 0.435 4 K N 0.838 121.253 120.400 0.025 0.000 2.113 4 K HA -0.284 4.036 4.320 0.000 0.000 0.208 4 K C 1.962 178.577 176.600 0.025 0.000 1.047 4 K CA 1.604 57.953 56.287 0.104 0.000 0.928 4 K CB -0.255 32.344 32.500 0.166 0.000 0.716 4 K HN 0.656 nan 8.250 nan 0.000 0.446 5 H N -0.669 118.370 119.070 -0.052 0.000 2.457 5 H HA -0.036 4.520 4.556 0.000 0.000 0.294 5 H C 1.331 176.608 175.328 -0.085 0.000 1.064 5 H CA 1.651 57.674 56.048 -0.043 0.000 1.330 5 H CB -0.475 29.268 29.762 -0.032 0.000 1.395 5 H HN 0.111 nan 8.280 nan 0.000 0.541 6 T N 0.877 114.937 114.554 -0.823 0.000 2.777 6 T HA -0.094 4.256 4.350 0.000 0.000 0.266 6 T C 1.653 176.118 174.700 -0.391 0.000 1.040 6 T CA 1.555 63.227 62.100 -0.713 0.000 1.141 6 T CB -0.471 67.944 68.868 -0.756 0.000 0.868 6 T HN 0.681 nan 8.240 nan 0.000 0.444 7 H N 0.746 119.725 119.070 -0.153 0.000 2.352 7 H HA -0.066 4.490 4.556 0.000 0.000 0.299 7 H C 2.586 177.862 175.328 -0.086 0.000 1.097 7 H CA 1.440 57.435 56.048 -0.089 0.000 1.311 7 H CB -0.280 29.479 29.762 -0.006 0.000 1.377 7 H HN 0.236 nan 8.280 nan 0.000 0.504 8 T N 1.248 115.832 114.554 0.050 0.000 2.746 8 T HA -0.144 4.206 4.350 0.000 0.000 0.267 8 T C 2.018 176.705 174.700 -0.022 0.000 1.039 8 T CA 1.108 63.229 62.100 0.034 0.000 1.142 8 T CB -0.310 68.591 68.868 0.056 0.000 0.866 8 T HN 0.108 nan 8.240 nan 0.000 0.444 9 L N 1.135 122.315 121.223 -0.072 0.000 2.046 9 L HA 0.038 4.379 4.340 0.000 0.000 0.208 9 L C 2.122 178.936 176.870 -0.095 0.000 1.077 9 L CA 1.517 56.311 54.840 -0.076 0.000 0.747 9 L CB -0.654 41.349 42.059 -0.093 0.000 0.896 9 L HN 0.274 nan 8.230 nan 0.000 0.432 10 I N -0.457 120.028 120.570 -0.141 0.000 2.226 10 I HA -0.281 3.889 4.170 0.000 0.000 0.245 10 I C 2.609 178.609 176.117 -0.196 0.000 1.100 10 I CA 1.128 62.328 61.300 -0.167 0.000 1.374 10 I CB -0.758 37.088 38.000 -0.256 0.000 1.057 10 I HN 0.354 nan 8.210 nan 0.000 0.413 11 A N 0.379 123.104 122.820 -0.157 0.000 1.908 11 A HA -0.276 4.044 4.320 0.000 0.000 0.218 11 A C 2.273 179.662 177.584 -0.325 0.000 1.181 11 A CA 1.720 53.623 52.037 -0.224 0.000 0.627 11 A CB -0.679 18.325 19.000 0.007 0.000 0.818 11 A HN 0.482 nan 8.150 nan 0.000 0.445 12 Q N -0.868 118.841 119.800 -0.153 0.000 2.124 12 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 12 Q C 2.343 178.247 176.000 -0.159 0.000 0.977 12 Q CA 1.472 57.209 55.803 -0.109 0.000 0.850 12 Q CB -0.151 28.562 28.738 -0.041 0.000 0.901 12 Q HN 0.630 nan 8.270 nan 0.000 0.429 13 R N 0.128 120.521 120.500 -0.178 0.000 2.090 13 R HA -0.052 4.288 4.340 0.000 0.000 0.228 13 R C 2.280 178.425 176.300 -0.259 0.000 1.110 13 R CA 0.838 56.842 56.100 -0.161 0.000 0.973 13 R CB -0.218 30.020 30.300 -0.103 0.000 0.869 13 R HN 0.226 nan 8.270 nan 0.000 0.440 14 L N 0.464 121.408 121.223 -0.464 0.000 2.046 14 L HA -0.210 4.130 4.340 0.000 0.000 0.208 14 L C 2.083 178.513 176.870 -0.734 0.000 1.077 14 L CA 1.480 55.869 54.840 -0.752 0.000 0.747 14 L CB -0.422 40.855 42.059 -1.305 0.000 0.896 14 L HN 0.168 nan 8.230 nan 0.000 0.432 15 D N -0.963 119.035 120.400 -0.671 0.000 2.117 15 D HA -0.218 4.422 4.640 0.000 0.000 0.197 15 D C 2.294 178.610 176.300 0.027 0.000 0.987 15 D CA 1.061 55.028 54.000 -0.054 0.000 0.829 15 D CB 0.168 41.045 40.800 0.128 0.000 0.961 15 D HN 0.128 nan 8.370 nan 0.000 0.460 16 Q N -0.170 119.599 119.800 -0.052 0.000 2.119 16 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 16 Q C 2.206 178.195 176.000 -0.018 0.000 0.972 16 Q CA 1.237 57.029 55.803 -0.018 0.000 0.847 16 Q CB -0.526 28.195 28.738 -0.029 0.000 0.903 16 Q HN 0.396 nan 8.270 nan 0.000 0.433 17 A N 1.029 123.813 122.820 -0.060 0.000 1.908 17 A HA -0.247 4.073 4.320 0.000 0.000 0.218 17 A C 2.037 179.627 177.584 0.009 0.000 1.181 17 A CA 1.844 53.854 52.037 -0.045 0.000 0.627 17 A CB -0.573 18.371 19.000 -0.094 0.000 0.818 17 A HN 0.482 nan 8.150 nan 0.000 0.445 18 E N -0.199 120.040 120.200 0.064 0.000 2.051 18 E HA -0.211 4.139 4.350 0.000 0.000 0.192 18 E C 1.991 178.647 176.600 0.092 0.000 0.991 18 E CA 1.455 57.945 56.400 0.150 0.000 0.799 18 E CB -0.108 29.802 29.700 0.351 0.000 0.748 18 E HN 0.620 nan 8.360 nan 0.000 0.449 19 K N -0.294 120.156 120.400 0.083 0.000 2.097 19 K HA -0.104 4.216 4.320 0.000 0.000 0.205 19 K C 2.164 178.778 176.600 0.023 0.000 1.050 19 K CA 1.094 57.411 56.287 0.049 0.000 0.938 19 K CB 0.106 32.638 32.500 0.053 0.000 0.718 19 K HN 0.120 nan 8.250 nan 0.000 0.442 20 Q N 0.277 120.089 119.800 0.020 0.000 2.424 20 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 20 Q C -0.183 175.823 176.000 0.009 0.000 0.933 20 Q CA 0.300 56.110 55.803 0.011 0.000 0.929 20 Q CB 0.489 29.232 28.738 0.008 0.000 1.037 20 Q HN 0.110 nan 8.270 nan 0.000 0.511 21 R N 1.195 121.703 120.500 0.013 0.000 3.422 21 R HA -0.134 4.206 4.340 0.000 0.000 0.267 21 R C -0.843 175.460 176.300 0.005 0.000 1.074 21 R CA 0.579 56.688 56.100 0.015 0.000 0.718 21 R CB -1.888 28.419 30.300 0.012 0.000 1.157 21 R HN 0.142 nan 8.270 nan 0.000 0.440 22 E N 0.671 120.867 120.200 -0.007 0.000 2.265 22 E HA 0.157 4.507 4.350 0.000 0.000 0.262 22 E C -0.348 176.216 176.600 -0.059 0.000 0.889 22 E CA -0.707 55.682 56.400 -0.018 0.000 0.789 22 E CB 1.487 31.191 29.700 0.007 0.000 1.221 22 E HN 0.227 nan 8.360 nan 0.000 0.414 23 Q N 1.899 121.602 119.800 -0.161 0.000 2.392 23 Q HA 0.299 4.639 4.340 0.000 0.000 0.262 23 Q C 0.666 176.584 176.000 -0.138 0.000 1.003 23 Q CA 0.114 55.742 55.803 -0.291 0.000 0.888 23 Q CB 0.935 29.221 28.738 -0.753 0.000 1.260 23 Q HN 0.534 nan 8.270 nan 0.000 0.435 24 I N -2.168 118.362 120.570 -0.066 0.000 2.924 24 I HA 0.521 4.691 4.170 0.000 0.000 0.316 24 I C 0.024 176.225 176.117 0.139 0.000 1.014 24 I CA -1.270 60.059 61.300 0.048 0.000 1.106 24 I CB 1.239 39.237 38.000 -0.003 0.000 1.311 24 I HN 0.466 nan 8.210 nan 0.000 0.502 25 R N 2.428 123.010 120.500 0.137 0.000 2.623 25 R HA 0.355 4.695 4.340 0.000 0.000 0.271 25 R C -0.000 176.357 176.300 0.096 0.000 1.043 25 R CA 0.105 56.279 56.100 0.122 0.000 1.083 25 R CB 0.620 30.956 30.300 0.059 0.000 0.974 25 R HN 0.903 nan 8.270 nan 0.000 0.436 26 A N 5.105 127.984 122.820 0.098 0.000 2.580 26 A HA -0.052 4.268 4.320 0.000 0.000 0.244 26 A C 1.401 179.053 177.584 0.112 0.000 1.045 26 A CA 0.177 52.267 52.037 0.089 0.000 0.761 26 A CB -0.261 18.788 19.000 0.081 0.000 0.962 26 A HN 0.934 nan 8.150 nan 0.000 0.512 27 I N 2.721 123.366 120.570 0.124 0.000 2.208 27 I HA -0.315 3.855 4.170 0.000 0.000 0.245 27 I C 2.620 178.898 176.117 0.269 0.000 1.097 27 I CA 2.106 63.525 61.300 0.199 0.000 1.363 27 I CB -0.226 37.843 38.000 0.116 0.000 1.051 27 I HN 0.850 nan 8.210 nan 0.000 0.413 28 S N 0.557 116.388 115.700 0.218 0.000 2.474 28 S HA -0.022 4.448 4.470 0.000 0.000 0.235 28 S C 1.826 176.539 174.600 0.188 0.000 0.997 28 S CA 0.655 59.005 58.200 0.250 0.000 0.949 28 S CB -0.509 62.853 63.200 0.270 0.000 0.766 28 S HN 0.432 nan 8.310 nan 0.000 0.517 29 L N 0.759 122.062 121.223 0.134 0.000 2.202 29 L HA 0.097 4.437 4.340 0.000 0.000 0.205 29 L C 2.116 179.007 176.870 0.036 0.000 1.083 29 L CA 0.948 55.835 54.840 0.077 0.000 0.790 29 L CB -0.424 41.666 42.059 0.051 0.000 0.942 29 L HN 0.185 nan 8.230 nan 0.000 0.452 30 D N -0.640 119.778 120.400 0.030 0.000 2.224 30 D HA -0.090 4.550 4.640 0.000 0.000 0.205 30 D C -0.059 176.024 176.300 -0.361 0.000 0.965 30 D CA 1.236 55.144 54.000 -0.154 0.000 0.852 30 D CB 0.200 40.909 40.800 -0.151 0.000 0.947 30 D HN 0.233 nan 8.370 nan 0.000 0.494 31 Y N -0.273 120.059 120.300 0.053 0.000 2.748 31 Y HA 0.236 4.786 4.550 0.000 0.000 0.359 31 Y C -1.665 174.329 175.900 0.157 0.000 1.030 31 Y CA -1.728 56.436 58.100 0.106 0.000 1.169 31 Y CB 1.689 40.241 38.460 0.153 0.000 1.127 31 Y HN -0.090 nan 8.280 nan 0.000 0.644 32 P HA -0.131 nan 4.420 nan 0.000 0.225 32 P C 0.574 177.977 177.300 0.171 0.000 1.148 32 P CA 1.344 64.543 63.100 0.165 0.000 0.779 32 P CB 0.627 32.386 31.700 0.098 0.000 0.780 33 E N -0.501 119.826 120.200 0.212 0.000 2.463 33 E HA 0.138 4.488 4.350 0.000 0.000 0.193 33 E C 0.923 177.517 176.600 -0.011 0.000 1.041 33 E CA -0.746 55.732 56.400 0.130 0.000 0.879 33 E CB -0.224 29.572 29.700 0.161 0.000 0.997 33 E HN 0.368 nan 8.360 nan 0.000 0.478 34 I N 2.545 123.145 120.570 0.049 0.000 2.775 34 I HA -0.089 4.081 4.170 0.000 0.000 0.290 34 I C 0.639 176.410 176.117 -0.578 0.000 1.203 34 I CA 0.500 61.649 61.300 -0.252 0.000 1.433 34 I CB 0.601 38.592 38.000 -0.015 0.000 1.354 34 I HN -0.014 nan 8.210 nan 0.000 0.579 35 T N 3.900 118.051 114.554 -0.673 0.000 2.937 35 T HA 0.290 4.640 4.350 0.000 0.000 0.283 35 T C 1.022 175.254 174.700 -0.780 0.000 1.012 35 T CA -0.648 61.038 62.100 -0.690 0.000 0.997 35 T CB 1.475 70.127 68.868 -0.361 0.000 1.136 35 T HN 0.652 nan 8.240 nan 0.000 0.551 36 I N 0.468 120.742 120.570 -0.492 0.000 2.286 36 I HA -0.110 4.060 4.170 0.000 0.000 0.248 36 I C 2.208 178.337 176.117 0.020 0.000 1.115 36 I CA 1.631 62.878 61.300 -0.089 0.000 1.392 36 I CB -0.142 38.022 38.000 0.273 0.000 1.065 36 I HN 0.769 nan 8.210 nan 0.000 0.418 37 E N 0.870 121.066 120.200 -0.007 0.000 2.077 37 E HA -0.230 4.120 4.350 0.000 0.000 0.193 37 E C 1.856 178.416 176.600 -0.067 0.000 0.989 37 E CA 1.557 57.983 56.400 0.043 0.000 0.800 37 E CB -0.278 29.432 29.700 0.017 0.000 0.746 37 E HN 0.527 nan 8.360 nan 0.000 0.452 38 D N 0.138 120.425 120.400 -0.188 0.000 2.117 38 D HA -0.146 4.495 4.640 0.000 0.000 0.197 38 D C 1.896 178.052 176.300 -0.240 0.000 0.987 38 D CA 1.434 55.302 54.000 -0.221 0.000 0.829 38 D CB -0.222 40.414 40.800 -0.275 0.000 0.961 38 D HN 0.206 nan 8.370 nan 0.000 0.460 39 A N 0.451 123.135 122.820 -0.227 0.000 1.883 39 A HA -0.218 4.102 4.320 0.000 0.000 0.217 39 A C 2.054 179.475 177.584 -0.272 0.000 1.186 39 A CA 1.233 53.136 52.037 -0.223 0.000 0.624 39 A CB -1.103 17.772 19.000 -0.207 0.000 0.822 39 A HN 0.224 nan 8.150 nan 0.000 0.444 40 Y N -0.158 120.058 120.300 -0.140 0.000 2.293 40 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 40 Y C 2.841 178.610 175.900 -0.219 0.000 1.137 40 Y CA 0.653 58.647 58.100 -0.176 0.000 1.202 40 Y CB -0.482 37.889 38.460 -0.149 0.000 0.990 40 Y HN 0.339 nan 8.280 nan 0.000 0.537 41 A N -0.626 122.087 122.820 -0.179 0.000 1.930 41 A HA -0.115 4.205 4.320 0.000 0.000 0.217 41 A C 2.390 179.803 177.584 -0.285 0.000 1.175 41 A CA 1.711 53.526 52.037 -0.370 0.000 0.627 41 A CB -1.105 17.358 19.000 -0.894 0.000 0.815 41 A HN 0.225 nan 8.150 nan 0.000 0.443 42 V N 0.121 119.892 119.914 -0.237 0.000 2.295 42 V HA -0.339 3.781 4.120 0.000 0.000 0.246 42 V C 2.738 178.857 176.094 0.041 0.000 1.049 42 V CA 2.363 64.632 62.300 -0.053 0.000 1.024 42 V CB -0.864 30.928 31.823 -0.052 0.000 0.648 42 V HN 0.786 nan 8.190 nan 0.000 0.447 43 Q N -0.035 119.780 119.800 0.025 0.000 2.077 43 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 43 Q C 2.500 178.567 176.000 0.113 0.000 0.989 43 Q CA 2.002 57.871 55.803 0.111 0.000 0.853 43 Q CB -0.114 28.648 28.738 0.039 0.000 0.907 43 Q HN 0.548 nan 8.270 nan 0.000 0.418 44 R N -0.141 120.384 120.500 0.042 0.000 2.091 44 R HA -0.129 4.211 4.340 0.000 0.000 0.238 44 R C 2.253 178.589 176.300 0.061 0.000 1.136 44 R CA 1.325 57.438 56.100 0.022 0.000 0.959 44 R CB -0.109 30.155 30.300 -0.059 0.000 0.856 44 R HN 0.330 nan 8.270 nan 0.000 0.437 45 E N -0.296 119.954 120.200 0.083 0.000 2.072 45 E HA -0.203 4.147 4.350 0.000 0.000 0.191 45 E C 1.602 178.323 176.600 0.201 0.000 0.985 45 E CA 0.790 57.262 56.400 0.121 0.000 0.801 45 E CB -0.193 29.578 29.700 0.118 0.000 0.750 45 E HN 0.382 nan 8.360 nan 0.000 0.452 46 W N 1.546 122.845 121.300 -0.001 0.000 2.379 46 W HA -0.141 4.519 4.660 0.000 0.000 0.307 46 W C 2.079 178.603 176.519 0.007 0.000 1.200 46 W CA 0.883 58.230 57.345 0.003 0.000 1.297 46 W CB -0.686 28.772 29.460 -0.003 0.000 1.140 46 W HN -0.192 nan 8.180 nan 0.000 0.507 47 V N 1.327 121.263 119.914 0.036 0.000 2.332 47 V HA -0.313 3.807 4.120 0.000 0.000 0.248 47 V C 2.637 178.710 176.094 -0.035 0.000 1.055 47 V CA 2.383 64.621 62.300 -0.103 0.000 1.038 47 V CB -1.017 30.769 31.823 -0.061 0.000 0.651 47 V HN 0.172 nan 8.190 nan 0.000 0.450 48 R N -0.443 120.076 120.500 0.031 0.000 2.083 48 R HA -0.189 4.151 4.340 0.000 0.000 0.237 48 R C 2.231 178.559 176.300 0.046 0.000 1.137 48 R CA 1.713 57.835 56.100 0.037 0.000 0.951 48 R CB -0.277 30.055 30.300 0.054 0.000 0.851 48 R HN 0.345 nan 8.270 nan 0.000 0.434 49 L N 1.309 122.586 121.223 0.091 0.000 2.017 49 L HA -0.152 4.188 4.340 0.000 0.000 0.208 49 L C 2.233 179.144 176.870 0.069 0.000 1.073 49 L CA 1.846 56.751 54.840 0.110 0.000 0.745 49 L CB -0.569 41.613 42.059 0.205 0.000 0.894 49 L HN 0.132 nan 8.230 nan 0.000 0.432 50 K N -0.707 119.704 120.400 0.018 0.000 2.148 50 K HA -0.062 4.258 4.320 0.000 0.000 0.204 50 K C 2.123 178.698 176.600 -0.043 0.000 1.050 50 K CA 1.046 57.305 56.287 -0.047 0.000 0.942 50 K CB -0.157 32.218 32.500 -0.208 0.000 0.724 50 K HN 0.259 nan 8.250 nan 0.000 0.446 51 I N 0.901 121.448 120.570 -0.040 0.000 2.353 51 I HA -0.218 3.952 4.170 0.000 0.000 0.248 51 I C 2.393 178.504 176.117 -0.010 0.000 1.119 51 I CA 0.777 62.059 61.300 -0.030 0.000 1.417 51 I CB -0.271 37.713 38.000 -0.028 0.000 1.078 51 I HN 0.113 nan 8.210 nan 0.000 0.421 52 A N 0.164 122.987 122.820 0.006 0.000 2.019 52 A HA -0.204 4.116 4.320 0.000 0.000 0.219 52 A C 2.111 179.702 177.584 0.013 0.000 1.164 52 A CA 1.459 53.505 52.037 0.014 0.000 0.644 52 A CB -0.500 18.516 19.000 0.027 0.000 0.805 52 A HN 0.443 nan 8.150 nan 0.000 0.449 53 E N -1.882 118.326 120.200 0.013 0.000 2.482 53 E HA 0.178 4.528 4.350 0.000 0.000 0.196 53 E C 1.143 177.743 176.600 0.000 0.000 1.047 53 E CA 0.386 56.793 56.400 0.012 0.000 0.869 53 E CB -0.027 29.685 29.700 0.021 0.000 0.836 53 E HN 0.743 nan 8.360 nan 0.000 0.520 54 G N 1.326 110.121 108.800 -0.008 0.000 2.227 54 G HA2 -0.180 3.780 3.960 0.000 0.000 0.168 54 G HA3 -0.180 3.780 3.960 0.000 0.000 0.168 54 G C 0.166 175.051 174.900 -0.025 0.000 1.006 54 G CA -0.568 44.523 45.100 -0.014 0.000 0.684 54 G HN 0.048 nan 8.290 nan 0.000 0.489 55 R N 0.356 120.837 120.500 -0.033 0.000 2.577 55 R HA 0.637 4.977 4.340 0.000 0.000 0.269 55 R C -0.388 175.885 176.300 -0.046 0.000 1.084 55 R CA 0.315 56.388 56.100 -0.045 0.000 1.163 55 R CB 0.707 30.971 30.300 -0.061 0.000 1.100 55 R HN 0.124 nan 8.270 nan 0.000 0.547 56 T N 1.691 116.214 114.554 -0.052 0.000 2.861 56 T HA 0.226 4.576 4.350 0.000 0.000 0.287 56 T C -0.906 173.759 174.700 -0.060 0.000 1.003 56 T CA -0.752 61.316 62.100 -0.053 0.000 0.977 56 T CB 1.463 70.296 68.868 -0.058 0.000 0.996 56 T HN 0.234 nan 8.240 nan 0.000 0.448 57 L N 3.631 124.816 121.223 -0.062 0.000 2.462 57 L HA 0.317 4.657 4.340 0.000 0.000 0.272 57 L C 0.847 177.669 176.870 -0.079 0.000 1.166 57 L CA 0.649 55.440 54.840 -0.081 0.000 0.880 57 L CB 0.216 42.225 42.059 -0.083 0.000 1.142 57 L HN 0.454 nan 8.230 nan 0.000 0.473 58 K N 3.698 124.057 120.400 -0.068 0.000 2.402 58 K HA 0.512 4.832 4.320 0.000 0.000 0.203 58 K C 0.401 176.985 176.600 -0.027 0.000 1.077 58 K CA 0.526 56.762 56.287 -0.085 0.000 1.051 58 K CB 1.017 33.399 32.500 -0.196 0.000 0.907 58 K HN 0.860 nan 8.250 nan 0.000 0.554 59 G N -0.096 108.670 108.800 -0.056 0.000 2.368 59 G HA2 0.191 4.151 3.960 0.000 0.000 0.269 59 G HA3 0.191 4.151 3.960 0.000 0.000 0.269 59 G C -1.790 172.955 174.900 -0.259 0.000 1.291 59 G CA -0.852 44.236 45.100 -0.020 0.000 0.903 59 G HN 0.184 nan 8.290 nan 0.000 0.483 60 H N -0.704 118.442 119.070 0.128 0.000 3.008 60 H HA 0.690 5.246 4.556 -0.000 0.000 0.354 60 H C -0.460 174.957 175.328 0.149 0.000 1.252 60 H CA -0.670 55.458 56.048 0.133 0.000 1.117 60 H CB 2.159 31.989 29.762 0.113 0.000 1.857 60 H HN 0.738 nan 8.280 nan 0.000 0.547 61 K N 0.412 120.996 120.400 0.307 0.000 2.395 61 K HA 0.707 5.027 4.320 0.000 0.000 0.247 61 K C -1.592 175.189 176.600 0.301 0.000 0.973 61 K CA -0.665 55.768 56.287 0.243 0.000 0.828 61 K CB 1.508 34.097 32.500 0.148 0.000 1.272 61 K HN 0.373 nan 8.250 nan 0.000 0.439 62 I N 1.079 121.799 120.570 0.251 0.000 2.433 62 I HA 0.660 4.830 4.170 0.000 0.000 0.292 62 I C 0.269 176.474 176.117 0.146 0.000 1.001 62 I CA -0.081 61.374 61.300 0.258 0.000 1.119 62 I CB 2.143 40.274 38.000 0.218 0.000 1.289 62 I HN 0.898 nan 8.210 nan 0.000 0.438 63 G N 4.304 113.178 108.800 0.123 0.000 3.140 63 G HA2 0.653 4.613 3.960 0.000 0.000 0.271 63 G HA3 0.653 4.613 3.960 0.000 0.000 0.271 63 G C -0.166 174.735 174.900 0.002 0.000 1.370 63 G CA -1.024 44.109 45.100 0.055 0.000 1.014 63 G HN 0.618 nan 8.290 nan 0.000 0.541 64 L N -0.388 120.828 121.223 -0.011 0.000 3.678 64 L HA -0.268 4.072 4.340 0.000 0.000 0.425 64 L C 2.167 178.993 176.870 -0.072 0.000 1.240 64 L CA 0.579 55.398 54.840 -0.036 0.000 0.876 64 L CB -2.037 40.006 42.059 -0.027 0.000 1.766 64 L HN 0.819 nan 8.230 nan 0.000 0.917 65 T N -6.142 108.374 114.554 -0.064 0.000 2.985 65 T HA 0.009 4.359 4.350 0.000 0.000 0.266 65 T C 0.982 175.641 174.700 -0.068 0.000 1.076 65 T CA 0.791 62.839 62.100 -0.086 0.000 1.135 65 T CB 0.063 68.901 68.868 -0.050 0.000 0.890 65 T HN 0.334 nan 8.240 nan 0.000 0.480 66 S N 1.926 117.600 115.700 -0.045 0.000 2.510 66 S HA 0.269 4.739 4.470 0.000 0.000 0.279 66 S C 1.012 175.585 174.600 -0.045 0.000 1.284 66 S CA -0.628 57.550 58.200 -0.038 0.000 1.059 66 S CB 1.222 64.406 63.200 -0.026 0.000 0.901 66 S HN 0.204 nan 8.310 nan 0.000 0.491 67 K N 3.149 123.523 120.400 -0.043 0.000 2.152 67 K HA -0.096 4.224 4.320 0.000 0.000 0.206 67 K C 2.094 178.675 176.600 -0.033 0.000 1.048 67 K CA 1.451 57.714 56.287 -0.040 0.000 0.933 67 K CB -0.609 31.870 32.500 -0.034 0.000 0.721 67 K HN 0.683 nan 8.250 nan 0.000 0.447 68 A N 1.116 123.919 122.820 -0.029 0.000 1.883 68 A HA -0.221 4.099 4.320 0.000 0.000 0.217 68 A C 2.129 179.696 177.584 -0.029 0.000 1.186 68 A CA 2.234 54.256 52.037 -0.026 0.000 0.624 68 A CB -0.628 18.359 19.000 -0.022 0.000 0.822 68 A HN 0.478 nan 8.150 nan 0.000 0.444 69 M N -1.704 117.876 119.600 -0.032 0.000 2.319 69 M HA -0.094 4.386 4.480 0.000 0.000 0.265 69 M C 1.939 178.214 176.300 -0.041 0.000 1.068 69 M CA 1.808 57.087 55.300 -0.036 0.000 1.118 69 M CB -0.646 31.933 32.600 -0.035 0.000 1.395 69 M HN 0.373 nan 8.290 nan 0.000 0.435 70 Q N 1.321 121.095 119.800 -0.042 0.000 2.084 70 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 70 Q C 2.515 178.493 176.000 -0.036 0.000 0.978 70 Q CA 1.735 57.512 55.803 -0.042 0.000 0.844 70 Q CB -0.307 28.403 28.738 -0.047 0.000 0.898 70 Q HN 0.748 nan 8.270 nan 0.000 0.426 71 A N 1.241 124.042 122.820 -0.032 0.000 1.902 71 A HA -0.192 4.128 4.320 0.000 0.000 0.217 71 A C 2.228 179.794 177.584 -0.031 0.000 1.181 71 A CA 1.886 53.907 52.037 -0.026 0.000 0.623 71 A CB -0.579 18.408 19.000 -0.022 0.000 0.818 71 A HN 0.457 nan 8.150 nan 0.000 0.443 72 S N -0.134 115.544 115.700 -0.036 0.000 2.522 72 S HA 0.077 4.547 4.470 0.000 0.000 0.227 72 S C 1.064 175.629 174.600 -0.058 0.000 0.986 72 S CA 0.540 58.715 58.200 -0.040 0.000 0.929 72 S CB -0.702 62.476 63.200 -0.036 0.000 0.769 72 S HN 0.834 nan 8.310 nan 0.000 0.529 73 S N 0.262 115.921 115.700 -0.069 0.000 2.730 73 S HA 0.450 4.920 4.470 0.000 0.000 0.284 73 S C 0.675 175.203 174.600 -0.121 0.000 1.153 73 S CA -0.585 57.550 58.200 -0.108 0.000 0.995 73 S CB 1.280 64.417 63.200 -0.106 0.000 1.058 73 S HN 0.143 nan 8.310 nan 0.000 0.552 74 Q N 0.154 119.827 119.800 -0.211 0.000 2.369 74 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 74 Q C 0.583 176.536 176.000 -0.079 0.000 0.963 74 Q CA 0.956 56.639 55.803 -0.199 0.000 0.894 74 Q CB -0.599 27.863 28.738 -0.459 0.000 0.965 74 Q HN 0.784 nan 8.270 nan 0.000 0.475 75 I N -3.489 117.047 120.570 -0.056 0.000 3.076 75 I HA 0.508 4.678 4.170 0.000 0.000 0.313 75 I C 0.118 176.252 176.117 0.027 0.000 1.053 75 I CA -0.531 60.790 61.300 0.035 0.000 1.048 75 I CB 2.034 40.094 38.000 0.101 0.000 1.264 75 I HN -0.088 nan 8.210 nan 0.000 0.498 76 S N -0.474 115.260 115.700 0.056 0.000 2.941 76 S HA 0.394 4.864 4.470 0.000 0.000 0.251 76 S C -0.309 174.310 174.600 0.032 0.000 1.029 76 S CA -0.498 57.722 58.200 0.034 0.000 1.062 76 S CB -0.724 62.499 63.200 0.038 0.000 0.977 76 S HN 0.877 nan 8.310 nan 0.000 0.552 77 E N -0.412 119.811 120.200 0.039 0.000 2.454 77 E HA 0.645 4.995 4.350 0.000 0.000 0.279 77 E C -3.416 173.115 176.600 -0.115 0.000 1.029 77 E CA -2.424 53.959 56.400 -0.029 0.000 0.831 77 E CB 0.175 29.972 29.700 0.162 0.000 1.405 77 E HN 0.012 nan 8.360 nan 0.000 0.463 78 P HA 0.126 nan 4.420 nan 0.000 0.282 78 P C -1.003 176.286 177.300 -0.019 0.000 1.286 78 P CA -0.007 62.845 63.100 -0.412 0.000 0.777 78 P CB 0.295 31.476 31.700 -0.866 0.000 1.184 79 D N -1.611 118.877 120.400 0.146 0.000 2.525 79 D HA 0.450 5.090 4.640 0.000 0.000 0.249 79 D C -1.095 175.568 176.300 0.605 0.000 1.072 79 D CA -0.663 53.608 54.000 0.451 0.000 1.067 79 D CB 0.656 41.586 40.800 0.218 0.000 1.282 79 D HN 0.499 nan 8.370 nan 0.000 0.587 80 Y N -3.370 117.260 120.300 0.550 0.000 2.625 80 Y HA 0.781 5.331 4.550 0.000 0.000 0.338 80 Y C -0.556 175.562 175.900 0.362 0.000 1.123 80 Y CA -1.204 57.148 58.100 0.420 0.000 1.046 80 Y CB 1.612 40.297 38.460 0.375 0.000 1.299 80 Y HN 0.692 nan 8.280 nan 0.000 0.464 81 G N -0.025 109.049 108.800 0.456 0.000 2.684 81 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 81 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 81 G C -1.963 173.132 174.900 0.324 0.000 1.425 81 G CA -0.730 44.551 45.100 0.302 0.000 0.822 81 G HN 1.090 nan 8.290 nan 0.000 0.482 82 A N 0.030 122.943 122.820 0.154 0.000 2.290 82 A HA 0.750 5.070 4.320 0.000 0.000 0.310 82 A C -0.230 177.302 177.584 -0.087 0.000 1.202 82 A CA -0.469 51.550 52.037 -0.030 0.000 0.837 82 A CB 0.520 19.481 19.000 -0.066 0.000 1.139 82 A HN 0.615 nan 8.150 nan 0.000 0.509 83 L N 3.336 124.490 121.223 -0.115 0.000 2.275 83 L HA 0.433 4.773 4.340 0.000 0.000 0.288 83 L C -0.472 176.412 176.870 0.022 0.000 1.046 83 L CA -0.158 54.665 54.840 -0.027 0.000 0.805 83 L CB 0.849 42.951 42.059 0.071 0.000 1.193 83 L HN 0.585 nan 8.230 nan 0.000 0.426 84 L N 1.998 123.235 121.223 0.022 0.000 2.334 84 L HA 0.318 4.659 4.340 0.000 0.000 0.270 84 L C 1.032 177.985 176.870 0.138 0.000 1.018 84 L CA -0.836 54.016 54.840 0.020 0.000 0.811 84 L CB 1.555 43.570 42.059 -0.073 0.000 1.271 84 L HN 0.626 nan 8.230 nan 0.000 0.443 85 D N 0.402 120.833 120.400 0.052 0.000 2.149 85 D HA -0.265 4.375 4.640 0.000 0.000 0.198 85 D C 1.059 177.390 176.300 0.051 0.000 0.990 85 D CA 1.600 55.618 54.000 0.031 0.000 0.839 85 D CB -0.374 40.377 40.800 -0.081 0.000 0.948 85 D HN 0.719 nan 8.370 nan 0.000 0.460 86 D N -0.030 120.357 120.400 -0.021 0.000 2.378 86 D HA -0.120 4.520 4.640 0.000 0.000 0.227 86 D C 1.757 177.951 176.300 -0.176 0.000 1.012 86 D CA 0.183 54.123 54.000 -0.101 0.000 0.905 86 D CB -0.524 40.228 40.800 -0.080 0.000 0.895 86 D HN 0.321 nan 8.370 nan 0.000 0.532 87 M N -0.836 118.704 119.600 -0.100 0.000 2.541 87 M HA 0.146 4.626 4.480 0.000 0.000 0.252 87 M C -0.116 175.936 176.300 -0.414 0.000 1.125 87 M CA 0.204 55.390 55.300 -0.191 0.000 1.091 87 M CB 0.133 32.609 32.600 -0.206 0.000 1.420 87 M HN -0.167 nan 8.290 nan 0.000 0.486 88 F N 0.106 119.808 119.950 -0.413 0.000 2.411 88 F HA 0.364 4.892 4.527 0.000 0.000 0.350 88 F C -0.297 175.145 175.800 -0.598 0.000 1.114 88 F CA -0.493 57.292 58.000 -0.359 0.000 1.135 88 F CB 0.511 39.353 39.000 -0.264 0.000 1.120 88 F HN -0.184 nan 8.300 nan 0.000 0.495 89 F N 1.737 121.685 119.950 -0.003 0.000 2.546 89 F HA 0.370 4.897 4.527 0.000 0.000 0.320 89 F C 0.358 176.118 175.800 -0.066 0.000 1.076 89 F CA -1.059 56.919 58.000 -0.037 0.000 0.928 89 F CB 1.018 39.994 39.000 -0.041 0.000 1.189 89 F HN 0.338 nan 8.300 nan 0.000 0.465 90 H N 0.907 120.095 119.070 0.196 0.000 2.732 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.351 90 H C -0.465 174.912 175.328 0.081 0.000 1.090 90 H CA -0.102 56.010 56.048 0.106 0.000 1.431 90 H CB 0.927 30.729 29.762 0.067 0.000 1.447 90 H HN 0.549 nan 8.280 nan 0.000 0.582 91 D N 1.079 121.582 120.400 0.171 0.000 2.586 91 D HA -0.023 4.617 4.640 0.000 0.000 0.234 91 D C 1.258 177.611 176.300 0.089 0.000 1.132 91 D CA 1.627 55.684 54.000 0.095 0.000 0.860 91 D CB 0.079 40.917 40.800 0.063 0.000 1.159 91 D HN 0.855 nan 8.370 nan 0.000 0.490 92 G N 2.508 111.344 108.800 0.060 0.000 2.176 92 G HA2 -0.258 3.703 3.960 0.000 0.000 0.253 92 G HA3 -0.258 3.703 3.960 0.000 0.000 0.253 92 G C 0.537 175.463 174.900 0.042 0.000 0.979 92 G CA 0.349 45.479 45.100 0.050 0.000 0.641 92 G HN 0.662 nan 8.290 nan 0.000 0.530 93 S N 0.825 116.558 115.700 0.055 0.000 2.585 93 S HA 0.422 4.892 4.470 0.000 0.000 0.273 93 S C 0.037 174.612 174.600 -0.042 0.000 1.339 93 S CA -0.281 57.949 58.200 0.049 0.000 1.028 93 S CB 0.826 64.108 63.200 0.137 0.000 0.906 93 S HN 0.312 nan 8.310 nan 0.000 0.528 94 D N 2.025 122.405 120.400 -0.033 0.000 2.317 94 D HA 0.268 4.908 4.640 0.000 0.000 0.252 94 D C -0.281 175.914 176.300 -0.174 0.000 1.174 94 D CA -0.104 53.842 54.000 -0.090 0.000 0.866 94 D CB 0.394 41.179 40.800 -0.025 0.000 1.127 94 D HN 0.161 nan 8.370 nan 0.000 0.467 95 I N 4.654 124.981 120.570 -0.404 0.000 2.336 95 I HA 0.214 4.384 4.170 0.000 0.000 0.292 95 I C -2.193 173.777 176.117 -0.246 0.000 0.991 95 I CA -2.957 57.986 61.300 -0.595 0.000 1.227 95 I CB 1.074 38.310 38.000 -1.274 0.000 1.366 95 I HN 0.009 nan 8.210 nan 0.000 0.466 96 P HA 0.148 nan 4.420 nan 0.000 0.274 96 P C 0.651 178.055 177.300 0.174 0.000 1.291 96 P CA -0.074 63.057 63.100 0.052 0.000 0.815 96 P CB 0.392 32.112 31.700 0.034 0.000 0.897 97 T N 1.128 115.838 114.554 0.259 0.000 2.759 97 T HA -0.144 4.206 4.350 0.000 0.000 0.269 97 T C 1.067 175.906 174.700 0.233 0.000 1.042 97 T CA 1.480 63.805 62.100 0.376 0.000 1.140 97 T CB -0.515 68.528 68.868 0.292 0.000 0.864 97 T HN 0.353 nan 8.240 nan 0.000 0.455 98 D N 0.660 121.123 120.400 0.104 0.000 2.309 98 D HA -0.045 4.595 4.640 0.000 0.000 0.212 98 D C 2.062 178.330 176.300 -0.053 0.000 0.968 98 D CA 0.579 54.600 54.000 0.034 0.000 0.882 98 D CB -0.243 40.569 40.800 0.020 0.000 0.918 98 D HN 0.331 nan 8.370 nan 0.000 0.503 99 R N -0.873 119.508 120.500 -0.199 0.000 2.236 99 R HA 0.010 4.350 4.340 0.000 0.000 0.208 99 R C -0.062 175.873 176.300 -0.608 0.000 1.036 99 R CA 0.360 56.171 56.100 -0.481 0.000 1.001 99 R CB 0.185 30.032 30.300 -0.755 0.000 0.896 99 R HN -0.004 nan 8.270 nan 0.000 0.464 100 F N -1.558 118.437 119.950 0.075 0.000 2.613 100 F HA 0.363 4.890 4.527 -0.000 0.000 0.342 100 F C 1.063 176.886 175.800 0.037 0.000 1.066 100 F CA -1.039 56.998 58.000 0.062 0.000 1.002 100 F CB 1.025 40.067 39.000 0.069 0.000 1.319 100 F HN -0.318 nan 8.300 nan 0.000 0.495 101 I N -0.061 120.650 120.570 0.234 0.000 3.341 101 I HA 0.070 4.240 4.170 0.000 0.000 0.243 101 I C 0.168 176.330 176.117 0.075 0.000 1.094 101 I CA 0.290 61.655 61.300 0.108 0.000 1.507 101 I CB 0.279 38.315 38.000 0.060 0.000 1.441 101 I HN 0.318 nan 8.210 nan 0.000 0.465 102 V N -0.459 119.488 119.914 0.055 0.000 2.468 102 V HA 0.439 4.559 4.120 0.000 0.000 0.256 102 V C -2.762 173.312 176.094 -0.033 0.000 0.998 102 V CA -1.676 60.628 62.300 0.006 0.000 1.114 102 V CB -0.376 31.444 31.823 -0.005 0.000 1.378 102 V HN 0.025 nan 8.190 nan 0.000 0.573 103 P HA 0.439 nan 4.420 nan 0.000 0.271 103 P C -0.527 176.633 177.300 -0.232 0.000 1.216 103 P CA 0.167 63.153 63.100 -0.190 0.000 0.776 103 P CB 1.137 32.665 31.700 -0.287 0.000 0.881 104 R N 1.975 122.335 120.500 -0.234 0.000 2.725 104 R HA 0.604 4.944 4.340 0.000 0.000 0.277 104 R C -0.457 175.682 176.300 -0.268 0.000 0.987 104 R CA -1.076 54.892 56.100 -0.220 0.000 0.901 104 R CB 1.948 32.167 30.300 -0.134 0.000 1.207 104 R HN 0.408 nan 8.270 nan 0.000 0.463 105 I N 2.214 122.597 120.570 -0.311 0.000 2.359 105 I HA 0.297 4.467 4.170 0.000 0.000 0.294 105 I C 0.140 176.123 176.117 -0.222 0.000 0.987 105 I CA -0.208 60.876 61.300 -0.360 0.000 1.225 105 I CB 1.646 39.214 38.000 -0.722 0.000 1.366 105 I HN 0.574 nan 8.210 nan 0.000 0.466 106 E N 4.354 124.437 120.200 -0.196 0.000 2.263 106 E HA 0.569 4.919 4.350 0.000 0.000 0.264 106 E C -1.253 175.229 176.600 -0.197 0.000 0.923 106 E CA -0.848 55.449 56.400 -0.173 0.000 0.802 106 E CB 3.077 32.695 29.700 -0.138 0.000 1.228 106 E HN 0.219 nan 8.360 nan 0.000 0.417 107 V N 2.591 122.326 119.914 -0.297 0.000 2.357 107 V HA 0.312 4.432 4.120 0.000 0.000 0.284 107 V C -0.229 175.523 176.094 -0.570 0.000 1.018 107 V CA -0.331 61.715 62.300 -0.422 0.000 0.841 107 V CB 1.091 32.514 31.823 -0.667 0.000 0.991 107 V HN 0.627 nan 8.190 nan 0.000 0.437 108 E N 4.416 124.511 120.200 -0.176 0.000 2.450 108 E HA 0.673 5.023 4.350 0.000 0.000 0.272 108 E C -1.498 175.263 176.600 0.268 0.000 0.967 108 E CA -1.049 55.371 56.400 0.033 0.000 0.818 108 E CB 2.871 32.601 29.700 0.050 0.000 1.401 108 E HN 0.346 nan 8.360 nan 0.000 0.450 109 L N 0.796 122.183 121.223 0.273 0.000 2.346 109 L HA 0.715 5.055 4.340 0.000 0.000 0.274 109 L C -0.600 176.246 176.870 -0.040 0.000 1.007 109 L CA -0.845 54.034 54.840 0.066 0.000 0.818 109 L CB 1.809 43.873 42.059 0.008 0.000 1.284 109 L HN 0.590 nan 8.230 nan 0.000 0.424 110 A N 2.392 125.099 122.820 -0.187 0.000 2.340 110 A HA 0.828 5.148 4.320 0.000 0.000 0.331 110 A C -1.288 176.088 177.584 -0.347 0.000 1.140 110 A CA -0.337 51.644 52.037 -0.094 0.000 0.801 110 A CB 0.742 19.748 19.000 0.009 0.000 1.234 110 A HN 0.501 nan 8.150 nan 0.000 0.469 111 F N 1.584 121.572 119.950 0.063 0.000 2.427 111 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 111 F C 0.000 175.831 175.800 0.052 0.000 1.125 111 F CA -0.622 57.402 58.000 0.040 0.000 0.989 111 F CB 2.114 41.127 39.000 0.021 0.000 1.165 111 F HN 0.234 nan 8.300 nan 0.000 0.442 112 V N 5.468 125.481 119.914 0.165 0.000 2.364 112 V HA 0.269 4.389 4.120 0.000 0.000 0.272 112 V C 0.165 176.331 176.094 0.121 0.000 1.036 112 V CA -0.674 61.705 62.300 0.132 0.000 0.880 112 V CB 1.017 32.914 31.823 0.124 0.000 0.991 112 V HN 0.550 nan 8.190 nan 0.000 0.460 113 L N 4.165 125.448 121.223 0.099 0.000 2.331 113 L HA 0.421 4.761 4.340 0.000 0.000 0.278 113 L C 1.355 178.254 176.870 0.048 0.000 1.106 113 L CA -0.120 54.761 54.840 0.069 0.000 0.824 113 L CB 1.186 43.281 42.059 0.060 0.000 1.142 113 L HN 0.740 nan 8.230 nan 0.000 0.443 114 A N 3.817 126.654 122.820 0.030 0.000 2.030 114 A HA 0.134 4.454 4.320 0.000 0.000 0.215 114 A C 0.754 178.347 177.584 0.015 0.000 1.164 114 A CA 0.701 52.750 52.037 0.019 0.000 0.697 114 A CB 0.212 19.212 19.000 -0.000 0.000 0.827 114 A HN 0.711 nan 8.150 nan 0.000 0.457 115 K N 0.045 120.454 120.400 0.014 0.000 2.435 115 K HA 0.455 4.775 4.320 0.000 0.000 0.251 115 K C -3.075 173.531 176.600 0.009 0.000 0.954 115 K CA -2.362 53.931 56.287 0.010 0.000 0.820 115 K CB 2.048 34.553 32.500 0.008 0.000 1.292 115 K HN -0.035 nan 8.250 nan 0.000 0.436 116 P HA 0.164 nan 4.420 nan 0.000 0.272 116 P C -0.921 176.373 177.300 -0.010 0.000 1.230 116 P CA -0.216 62.883 63.100 -0.001 0.000 0.788 116 P CB 0.681 32.378 31.700 -0.003 0.000 0.949 117 L N 2.116 123.325 121.223 -0.022 0.000 2.349 117 L HA 0.550 4.890 4.340 0.000 0.000 0.278 117 L C 0.590 177.424 176.870 -0.059 0.000 0.996 117 L CA -0.495 54.322 54.840 -0.039 0.000 0.825 117 L CB 1.981 44.010 42.059 -0.050 0.000 1.243 117 L HN 0.351 nan 8.230 nan 0.000 0.412 118 R N 1.433 121.899 120.500 -0.057 0.000 2.621 118 R HA 0.678 5.018 4.340 0.000 0.000 0.292 118 R C -0.082 176.170 176.300 -0.079 0.000 0.969 118 R CA -0.493 55.565 56.100 -0.070 0.000 0.887 118 R CB 2.056 32.325 30.300 -0.052 0.000 1.180 118 R HN 0.718 nan 8.270 nan 0.000 0.450 119 G N 2.934 111.671 108.800 -0.106 0.000 2.588 119 G HA2 0.375 4.335 3.960 0.000 0.000 0.281 119 G HA3 0.375 4.335 3.960 0.000 0.000 0.281 119 G C -2.201 172.646 174.900 -0.089 0.000 1.236 119 G CA -0.916 44.118 45.100 -0.109 0.000 0.969 119 G HN 0.488 nan 8.290 nan 0.000 0.504 120 P HA 0.179 nan 4.420 nan 0.000 0.289 120 P C -0.422 176.840 177.300 -0.063 0.000 1.299 120 P CA -0.446 62.600 63.100 -0.089 0.000 0.766 120 P CB 0.618 32.269 31.700 -0.081 0.000 1.226 121 N N -4.416 114.252 118.700 -0.054 0.000 2.782 121 N HA -0.145 4.595 4.740 0.000 0.000 0.251 121 N C 0.031 175.528 175.510 -0.021 0.000 1.101 121 N CA 0.409 53.442 53.050 -0.028 0.000 0.764 121 N CB -2.511 35.965 38.487 -0.018 0.000 1.122 121 N HN 0.481 nan 8.380 nan 0.000 0.561 122 C N 1.885 121.159 119.300 -0.043 0.000 2.653 122 C HA 0.475 4.935 4.460 0.000 0.000 0.421 122 C C 1.436 176.407 174.990 -0.033 0.000 1.334 122 C CA 0.703 59.697 59.018 -0.040 0.000 1.885 122 C CB -0.365 27.333 27.740 -0.071 0.000 2.645 122 C HN 0.533 nan 8.230 nan 0.000 0.601 123 T N 3.570 118.110 114.554 -0.023 0.000 2.926 123 T HA 0.371 4.721 4.350 0.000 0.000 0.289 123 T C 0.715 175.297 174.700 -0.196 0.000 1.054 123 T CA -0.784 61.275 62.100 -0.067 0.000 1.015 123 T CB 1.071 69.992 68.868 0.089 0.000 1.167 123 T HN 0.601 nan 8.240 nan 0.000 0.526 124 L N 0.275 121.226 121.223 -0.453 0.000 2.081 124 L HA 0.030 4.370 4.340 0.000 0.000 0.212 124 L C 1.903 178.501 176.870 -0.453 0.000 1.080 124 L CA 1.952 56.452 54.840 -0.567 0.000 0.754 124 L CB -1.265 40.260 42.059 -0.891 0.000 0.893 124 L HN 0.766 nan 8.230 nan 0.000 0.433 125 F N -0.458 119.467 119.950 -0.042 0.000 2.186 125 F HA -0.134 4.393 4.527 0.000 0.000 0.299 125 F C 2.365 178.185 175.800 0.033 0.000 1.090 125 F CA 1.090 59.071 58.000 -0.031 0.000 1.307 125 F CB -1.165 37.796 39.000 -0.065 0.000 1.019 125 F HN 0.127 nan 8.300 nan 0.000 0.489 126 D N 0.514 120.994 120.400 0.133 0.000 2.117 126 D HA -0.128 4.512 4.640 0.000 0.000 0.197 126 D C 2.562 178.892 176.300 0.049 0.000 0.987 126 D CA 1.284 55.330 54.000 0.076 0.000 0.829 126 D CB -0.514 40.306 40.800 0.033 0.000 0.961 126 D HN 0.141 nan 8.370 nan 0.000 0.460 127 V N 0.655 120.575 119.914 0.010 0.000 2.295 127 V HA -0.273 3.847 4.120 0.000 0.000 0.246 127 V C 2.178 178.290 176.094 0.030 0.000 1.049 127 V CA 1.409 63.690 62.300 -0.032 0.000 1.024 127 V CB -0.725 31.010 31.823 -0.146 0.000 0.648 127 V HN 0.131 nan 8.190 nan 0.000 0.447 128 Y N 1.188 121.464 120.300 -0.040 0.000 2.165 128 Y HA -0.197 4.352 4.550 -0.000 0.000 0.286 128 Y C 2.592 178.512 175.900 0.033 0.000 1.155 128 Y CA 1.830 59.945 58.100 0.025 0.000 1.164 128 Y CB -0.509 37.979 38.460 0.046 0.000 0.978 128 Y HN 0.319 nan 8.280 nan 0.000 0.513 129 N N -0.572 118.236 118.700 0.181 0.000 2.244 129 N HA -0.111 4.629 4.740 0.000 0.000 0.183 129 N C 1.769 177.309 175.510 0.050 0.000 1.016 129 N CA 1.300 54.411 53.050 0.102 0.000 0.866 129 N CB -0.431 38.109 38.487 0.089 0.000 0.980 129 N HN 0.364 nan 8.380 nan 0.000 0.430 130 A N -0.252 122.591 122.820 0.038 0.000 2.147 130 A HA 0.119 4.439 4.320 0.000 0.000 0.211 130 A C 0.806 178.397 177.584 0.012 0.000 1.160 130 A CA 0.223 52.270 52.037 0.018 0.000 0.781 130 A CB -0.115 18.892 19.000 0.012 0.000 0.842 130 A HN 0.089 nan 8.150 nan 0.000 0.475 131 T N 0.880 115.438 114.554 0.007 0.000 2.761 131 T HA 0.175 4.525 4.350 0.000 0.000 0.296 131 T C 0.575 175.241 174.700 -0.056 0.000 0.934 131 T CA -0.000 62.110 62.100 0.017 0.000 1.091 131 T CB 1.262 70.165 68.868 0.057 0.000 0.896 131 T HN 0.282 nan 8.240 nan 0.000 0.515 132 D N 1.938 122.303 120.400 -0.059 0.000 2.110 132 D HA 0.019 4.659 4.640 0.000 0.000 0.202 132 D C -0.390 175.594 176.300 -0.527 0.000 0.975 132 D CA 1.296 55.170 54.000 -0.210 0.000 0.839 132 D CB 0.290 41.080 40.800 -0.018 0.000 0.996 132 D HN 0.568 nan 8.370 nan 0.000 0.464 133 Y N -1.239 119.058 120.300 -0.004 0.000 2.534 133 Y HA 0.430 4.981 4.550 0.000 0.000 0.345 133 Y C -0.544 175.302 175.900 -0.090 0.000 1.031 133 Y CA -1.098 56.978 58.100 -0.040 0.000 1.022 133 Y CB 2.123 40.558 38.460 -0.042 0.000 1.292 133 Y HN -0.405 nan 8.280 nan 0.000 0.459 134 V N 4.659 124.576 119.914 0.006 0.000 2.472 134 V HA 0.548 4.668 4.120 0.000 0.000 0.290 134 V C -0.541 175.468 176.094 -0.142 0.000 1.037 134 V CA -0.727 61.436 62.300 -0.229 0.000 0.908 134 V CB 1.705 33.333 31.823 -0.325 0.000 0.985 134 V HN 0.666 nan 8.190 nan 0.000 0.454 135 I N 5.653 126.097 120.570 -0.211 0.000 2.722 135 I HA 0.538 4.709 4.170 0.000 0.000 0.295 135 I C -2.667 173.307 176.117 -0.239 0.000 1.161 135 I CA -2.341 58.852 61.300 -0.178 0.000 1.032 135 I CB 3.313 41.242 38.000 -0.120 0.000 1.244 135 I HN 0.463 nan 8.210 nan 0.000 0.421 136 P HA 0.226 nan 4.420 nan 0.000 0.267 136 P C -1.543 175.590 177.300 -0.279 0.000 1.200 136 P CA -0.061 62.701 63.100 -0.563 0.000 0.772 136 P CB 0.599 31.556 31.700 -1.238 0.000 0.855 137 A N 2.987 125.733 122.820 -0.123 0.000 2.488 137 A HA 0.576 4.896 4.320 0.000 0.000 0.295 137 A C -1.196 176.404 177.584 0.027 0.000 1.045 137 A CA -0.625 51.395 52.037 -0.028 0.000 0.703 137 A CB 0.830 19.826 19.000 -0.008 0.000 1.271 137 A HN 0.387 nan 8.150 nan 0.000 0.400 138 L N 1.433 122.656 121.223 -0.000 0.000 2.334 138 L HA 0.556 4.896 4.340 0.000 0.000 0.277 138 L C 0.468 177.286 176.870 -0.086 0.000 1.075 138 L CA -0.412 54.403 54.840 -0.042 0.000 0.804 138 L CB 1.522 43.544 42.059 -0.062 0.000 1.174 138 L HN 0.846 nan 8.230 nan 0.000 0.438 139 E N 2.149 122.282 120.200 -0.110 0.000 2.179 139 E HA 0.387 4.737 4.350 0.000 0.000 0.275 139 E C -1.534 174.968 176.600 -0.164 0.000 0.945 139 E CA -0.951 55.373 56.400 -0.127 0.000 0.792 139 E CB 2.114 31.757 29.700 -0.095 0.000 1.125 139 E HN 0.298 nan 8.360 nan 0.000 0.397 140 L N 6.733 127.848 121.223 -0.180 0.000 2.265 140 L HA 0.429 4.769 4.340 0.000 0.000 0.289 140 L C -0.641 176.104 176.870 -0.209 0.000 1.033 140 L CA -0.333 54.363 54.840 -0.241 0.000 0.814 140 L CB 0.771 42.636 42.059 -0.323 0.000 1.203 140 L HN 0.470 nan 8.230 nan 0.000 0.423 141 I N 0.857 121.318 120.570 -0.181 0.000 2.822 141 I HA 0.789 4.959 4.170 0.000 0.000 0.312 141 I C -0.812 175.244 176.117 -0.101 0.000 1.011 141 I CA -0.562 60.671 61.300 -0.111 0.000 1.105 141 I CB 2.006 39.961 38.000 -0.075 0.000 1.291 141 I HN 0.461 nan 8.210 nan 0.000 0.474 142 D N 1.737 122.122 120.400 -0.024 0.000 2.643 142 D HA 0.763 5.403 4.640 0.000 0.000 0.283 142 D C -1.847 174.481 176.300 0.046 0.000 1.242 142 D CA -0.397 53.616 54.000 0.022 0.000 0.863 142 D CB 2.534 43.399 40.800 0.107 0.000 1.382 142 D HN 0.957 nan 8.370 nan 0.000 0.444 143 A N 1.087 123.936 122.820 0.048 0.000 2.375 143 A HA 0.593 4.913 4.320 0.000 0.000 0.295 143 A C -0.135 177.460 177.584 0.018 0.000 1.066 143 A CA -0.446 51.609 52.037 0.031 0.000 0.722 143 A CB 1.445 20.446 19.000 0.002 0.000 1.206 143 A HN 0.371 nan 8.150 nan 0.000 0.435 144 R N 0.299 120.814 120.500 0.025 0.000 2.300 144 R HA 0.213 4.553 4.340 0.000 0.000 0.199 144 R C -0.254 175.997 176.300 -0.083 0.000 0.920 144 R CA 0.562 56.649 56.100 -0.022 0.000 1.046 144 R CB -0.089 30.202 30.300 -0.015 0.000 0.984 144 R HN 0.679 nan 8.270 nan 0.000 0.493 145 C N 0.102 119.365 119.300 -0.061 0.000 2.376 145 C HA 0.397 4.857 4.460 0.000 0.000 0.335 145 C C 0.198 175.151 174.990 -0.062 0.000 1.229 145 C CA -1.185 57.803 59.018 -0.049 0.000 1.867 145 C CB 0.685 28.429 27.740 0.006 0.000 2.319 145 C HN 0.475 nan 8.230 nan 0.000 0.515 146 H N 1.479 120.554 119.070 0.009 0.000 2.852 146 H HA 0.114 4.670 4.556 0.000 0.000 0.362 146 H C 0.389 175.722 175.328 0.007 0.000 1.122 146 H CA 0.995 57.048 56.048 0.008 0.000 1.419 146 H CB 0.404 30.169 29.762 0.005 0.000 1.401 146 H HN 0.563 nan 8.280 nan 0.000 0.609 147 N N 2.866 121.656 118.700 0.150 0.000 2.706 147 N HA 0.121 4.861 4.740 0.000 0.000 0.240 147 N C -1.280 174.269 175.510 0.065 0.000 1.039 147 N CA -0.492 52.605 53.050 0.079 0.000 0.888 147 N CB 0.078 38.591 38.487 0.044 0.000 1.128 147 N HN 0.339 nan 8.380 nan 0.000 0.512 148 I N 1.649 122.248 120.570 0.049 0.000 2.588 148 I HA 0.109 4.279 4.170 0.000 0.000 0.283 148 I C 0.705 176.829 176.117 0.011 0.000 1.119 148 I CA 0.149 61.459 61.300 0.018 0.000 1.419 148 I CB 0.268 38.269 38.000 0.001 0.000 1.394 148 I HN 0.627 nan 8.210 nan 0.000 0.562 149 D N 6.738 127.140 120.400 0.004 0.000 2.803 149 D HA -0.136 4.504 4.640 0.000 0.000 0.233 149 D C -1.476 174.825 176.300 0.002 0.000 1.182 149 D CA 0.141 54.142 54.000 0.001 0.000 0.726 149 D CB -0.086 40.713 40.800 -0.002 0.000 0.987 149 D HN 0.415 nan 8.370 nan 0.000 0.412 150 P HA -0.136 nan 4.420 nan 0.000 0.222 150 P C 1.166 178.464 177.300 -0.004 0.000 1.147 150 P CA 0.860 63.961 63.100 0.002 0.000 0.790 150 P CB 0.265 31.968 31.700 0.005 0.000 0.780 151 E N -0.531 119.667 120.200 -0.004 0.000 2.358 151 E HA -0.006 4.344 4.350 0.000 0.000 0.195 151 E C 0.146 176.741 176.600 -0.007 0.000 1.010 151 E CA 0.563 56.959 56.400 -0.006 0.000 0.856 151 E CB -0.133 29.564 29.700 -0.006 0.000 0.795 151 E HN 0.233 nan 8.360 nan 0.000 0.504 152 T N 1.760 116.310 114.554 -0.006 0.000 2.749 152 T HA 0.063 4.413 4.350 0.000 0.000 0.295 152 T C -0.103 174.591 174.700 -0.010 0.000 0.936 152 T CA -0.208 61.888 62.100 -0.007 0.000 1.060 152 T CB 1.274 70.139 68.868 -0.005 0.000 0.904 152 T HN 0.066 nan 8.240 nan 0.000 0.500 153 Q N 3.106 122.898 119.800 -0.013 0.000 2.300 153 Q HA 0.133 4.473 4.340 0.000 0.000 0.280 153 Q C -0.090 175.898 176.000 -0.020 0.000 1.033 153 Q CA 0.202 55.994 55.803 -0.019 0.000 0.903 153 Q CB 0.452 29.177 28.738 -0.020 0.000 1.195 153 Q HN 0.493 nan 8.270 nan 0.000 0.386 154 R N 5.352 125.835 120.500 -0.028 0.000 2.576 154 R HA 0.247 4.587 4.340 0.000 0.000 0.283 154 R C -2.215 174.048 176.300 -0.062 0.000 1.493 154 R CA -1.712 54.370 56.100 -0.031 0.000 1.170 154 R CB 0.905 31.195 30.300 -0.017 0.000 1.189 154 R HN 0.530 nan 8.270 nan 0.000 0.542 155 P HA -0.170 nan 4.420 nan 0.000 0.216 155 P C 0.424 177.579 177.300 -0.242 0.000 1.150 155 P CA 1.223 64.245 63.100 -0.130 0.000 0.843 155 P CB 0.205 31.843 31.700 -0.103 0.000 0.787 156 R N -0.345 120.025 120.500 -0.216 0.000 2.316 156 R HA -0.045 4.296 4.340 0.000 0.000 0.202 156 R C 2.143 178.292 176.300 -0.250 0.000 1.029 156 R CA 0.491 56.387 56.100 -0.340 0.000 1.018 156 R CB -0.411 29.874 30.300 -0.026 0.000 0.888 156 R HN 0.263 nan 8.270 nan 0.000 0.471 157 K N 1.218 121.528 120.400 -0.151 0.000 2.211 157 K HA -0.144 4.177 4.320 0.000 0.000 0.204 157 K C 1.863 178.395 176.600 -0.114 0.000 1.047 157 K CA 1.077 57.315 56.287 -0.083 0.000 0.935 157 K CB -0.083 32.383 32.500 -0.056 0.000 0.728 157 K HN 0.082 nan 8.250 nan 0.000 0.452 158 V N 0.952 120.727 119.914 -0.232 0.000 2.469 158 V HA -0.226 3.894 4.120 0.000 0.000 0.251 158 V C 1.666 177.692 176.094 -0.113 0.000 1.064 158 V CA 1.656 63.833 62.300 -0.205 0.000 1.066 158 V CB -0.530 31.138 31.823 -0.257 0.000 0.667 158 V HN 0.289 nan 8.190 nan 0.000 0.461 159 F N 0.758 120.683 119.950 -0.042 0.000 2.186 159 F HA -0.056 4.471 4.527 -0.000 0.000 0.299 159 F C 2.274 178.033 175.800 -0.069 0.000 1.090 159 F CA 1.258 59.218 58.000 -0.067 0.000 1.307 159 F CB -1.159 37.826 39.000 -0.026 0.000 1.019 159 F HN 0.294 nan 8.300 nan 0.000 0.489 160 D N -0.373 120.106 120.400 0.131 0.000 2.097 160 D HA -0.132 4.508 4.640 0.000 0.000 0.195 160 D C 2.269 178.585 176.300 0.026 0.000 0.989 160 D CA 1.964 56.004 54.000 0.067 0.000 0.827 160 D CB -0.989 39.843 40.800 0.053 0.000 0.966 160 D HN 0.179 nan 8.370 nan 0.000 0.456 161 T N 1.398 115.956 114.554 0.006 0.000 2.684 161 T HA -0.100 4.250 4.350 0.000 0.000 0.267 161 T C 2.268 176.952 174.700 -0.027 0.000 1.036 161 T CA 0.704 62.802 62.100 -0.004 0.000 1.148 161 T CB -0.280 68.577 68.868 -0.018 0.000 0.863 161 T HN 0.141 nan 8.240 nan 0.000 0.436 162 I N 0.996 121.512 120.570 -0.090 0.000 2.179 162 I HA -0.169 4.001 4.170 0.000 0.000 0.242 162 I C 2.721 178.720 176.117 -0.197 0.000 1.088 162 I CA 0.957 62.105 61.300 -0.254 0.000 1.357 162 I CB -0.363 37.327 38.000 -0.517 0.000 1.051 162 I HN 0.177 nan 8.210 nan 0.000 0.409 163 S N -0.059 115.575 115.700 -0.110 0.000 2.370 163 S HA -0.236 4.234 4.470 0.000 0.000 0.226 163 S C 1.332 175.974 174.600 0.070 0.000 1.033 163 S CA 1.402 59.574 58.200 -0.047 0.000 1.011 163 S CB -0.376 62.801 63.200 -0.039 0.000 0.852 163 S HN 0.409 nan 8.310 nan 0.000 0.457 164 D N 1.712 122.165 120.400 0.087 0.000 2.841 164 D HA 0.044 4.684 4.640 0.000 0.000 0.244 164 D C 0.220 176.731 176.300 0.351 0.000 1.228 164 D CA -0.104 54.033 54.000 0.227 0.000 0.872 164 D CB -1.373 39.497 40.800 0.117 0.000 1.082 164 D HN 0.122 nan 8.370 nan 0.000 0.457 165 N N 1.159 120.042 118.700 0.305 0.000 2.707 165 N HA -0.331 4.409 4.740 0.000 0.000 0.253 165 N C 0.197 175.755 175.510 0.080 0.000 0.998 165 N CA 1.007 54.141 53.050 0.139 0.000 0.751 165 N CB -1.397 37.082 38.487 -0.013 0.000 0.920 165 N HN 0.374 nan 8.380 nan 0.000 0.539 166 A N -1.058 121.792 122.820 0.050 0.000 2.799 166 A HA 0.115 4.435 4.320 0.000 0.000 0.287 166 A C 1.584 179.197 177.584 0.048 0.000 1.484 166 A CA 1.883 53.944 52.037 0.040 0.000 0.813 166 A CB -2.170 16.873 19.000 0.072 0.000 1.009 166 A HN 2.323 nan 8.150 nan 0.000 0.545 167 A N -2.755 120.104 122.820 0.065 0.000 2.899 167 A HA -0.225 4.095 4.320 0.000 0.000 0.257 167 A C 0.276 177.885 177.584 0.042 0.000 1.335 167 A CA 1.245 53.316 52.037 0.057 0.000 0.924 167 A CB -2.479 16.535 19.000 0.023 0.000 1.105 167 A HN 1.752 nan 8.150 nan 0.000 0.765 168 N N -0.678 118.043 118.700 0.036 0.000 2.441 168 N HA 0.555 5.295 4.740 0.000 0.000 0.251 168 N C 0.971 176.492 175.510 0.020 0.000 1.242 168 N CA 0.917 53.965 53.050 -0.003 0.000 0.898 168 N CB 1.125 39.590 38.487 -0.036 0.000 1.100 168 N HN 1.076 nan 8.380 nan 0.000 0.443 169 A N -0.027 122.798 122.820 0.009 0.000 1.519 169 A HA 0.478 4.798 4.320 0.000 0.000 0.210 169 A C 0.474 178.144 177.584 0.142 0.000 1.889 169 A CA 0.619 52.731 52.037 0.124 0.000 1.478 169 A CB -0.135 18.928 19.000 0.106 0.000 1.432 169 A HN 0.683 nan 8.150 nan 0.000 0.340 170 G N -0.930 107.861 108.800 -0.015 0.000 2.690 170 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 170 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 170 G C -1.788 173.025 174.900 -0.145 0.000 1.403 170 G CA -0.212 44.911 45.100 0.040 0.000 0.864 170 G HN 0.794 nan 8.290 nan 0.000 0.480 171 V N 0.380 120.162 119.914 -0.220 0.000 2.808 171 V HA 0.552 4.672 4.120 0.000 0.000 0.308 171 V C -1.069 174.953 176.094 -0.120 0.000 1.099 171 V CA -0.583 61.519 62.300 -0.330 0.000 0.920 171 V CB 1.804 33.116 31.823 -0.852 0.000 1.014 171 V HN 0.661 nan 8.190 nan 0.000 0.425 172 I N 5.110 125.651 120.570 -0.048 0.000 2.439 172 I HA 0.469 4.639 4.170 0.000 0.000 0.283 172 I C -0.317 175.811 176.117 0.019 0.000 1.023 172 I CA -0.034 61.282 61.300 0.026 0.000 1.100 172 I CB 1.500 39.508 38.000 0.012 0.000 1.238 172 I HN 0.346 nan 8.210 nan 0.000 0.445 173 L N 5.452 126.706 121.223 0.053 0.000 2.379 173 L HA 0.965 5.305 4.340 0.000 0.000 0.269 173 L C 0.726 177.591 176.870 -0.007 0.000 1.084 173 L CA -0.340 54.512 54.840 0.021 0.000 0.802 173 L CB 1.360 43.450 42.059 0.052 0.000 1.175 173 L HN 0.811 nan 8.230 nan 0.000 0.448 174 G N -0.230 108.533 108.800 -0.061 0.000 2.349 174 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 174 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 174 G C -0.552 174.273 174.900 -0.125 0.000 1.380 174 G CA 0.163 45.224 45.100 -0.065 0.000 0.811 174 G HN 1.020 nan 8.290 nan 0.000 0.519 175 G N -0.554 108.189 108.800 -0.095 0.000 2.542 175 G HA2 0.091 4.051 3.960 0.000 0.000 0.235 175 G HA3 0.091 4.051 3.960 0.000 0.000 0.235 175 G C 0.165 175.009 174.900 -0.094 0.000 1.286 175 G CA 0.472 45.509 45.100 -0.105 0.000 0.904 175 G HN 1.201 nan 8.290 nan 0.000 0.577 176 R N 1.787 122.231 120.500 -0.094 0.000 2.207 176 R HA 0.524 4.864 4.340 0.000 0.000 0.334 176 R C -2.224 174.031 176.300 -0.074 0.000 1.013 176 R CA -1.576 54.485 56.100 -0.065 0.000 0.858 176 R CB 1.314 31.599 30.300 -0.026 0.000 1.094 176 R HN 0.440 nan 8.270 nan 0.000 0.457 177 P HA 0.169 nan 4.420 nan 0.000 0.281 177 P C -0.685 176.665 177.300 0.084 0.000 1.252 177 P CA -0.171 62.891 63.100 -0.064 0.000 0.778 177 P CB 0.877 32.404 31.700 -0.289 0.000 0.895 178 I N -0.590 120.088 120.570 0.181 0.000 2.785 178 I HA 0.581 4.751 4.170 0.000 0.000 0.302 178 I C -0.337 175.881 176.117 0.169 0.000 1.069 178 I CA -1.580 59.832 61.300 0.187 0.000 1.045 178 I CB 2.127 40.172 38.000 0.076 0.000 1.236 178 I HN -0.102 nan 8.210 nan 0.000 0.429 179 K N 3.946 124.380 120.400 0.055 0.000 2.295 179 K HA 0.253 4.573 4.320 0.000 0.000 0.270 179 K C -1.758 174.823 176.600 -0.032 0.000 1.011 179 K CA -2.020 54.209 56.287 -0.097 0.000 0.953 179 K CB 0.668 33.117 32.500 -0.086 0.000 0.956 179 K HN 0.447 nan 8.250 nan 0.000 0.477 180 P HA -0.140 nan 4.420 nan 0.000 0.221 180 P C 0.032 177.395 177.300 0.104 0.000 1.145 180 P CA 1.236 64.278 63.100 -0.097 0.000 0.795 180 P CB 0.352 31.826 31.700 -0.376 0.000 0.775 181 D N -0.406 120.089 120.400 0.157 0.000 2.340 181 D HA -0.064 4.576 4.640 0.000 0.000 0.220 181 D C 1.835 178.222 176.300 0.146 0.000 1.039 181 D CA 0.387 54.519 54.000 0.219 0.000 0.866 181 D CB -0.025 40.884 40.800 0.180 0.000 0.913 181 D HN 0.213 nan 8.370 nan 0.000 0.523 182 E N 0.587 120.850 120.200 0.106 0.000 2.077 182 E HA -0.127 4.223 4.350 0.000 0.000 0.193 182 E C 0.372 177.027 176.600 0.092 0.000 0.989 182 E CA 1.012 57.463 56.400 0.085 0.000 0.800 182 E CB 0.133 29.876 29.700 0.071 0.000 0.746 182 E HN 0.292 nan 8.360 nan 0.000 0.452 183 L N -3.170 118.119 121.223 0.110 0.000 2.630 183 L HA 0.501 4.841 4.340 0.000 0.000 0.258 183 L C -0.995 175.964 176.870 0.148 0.000 1.072 183 L CA -1.279 53.629 54.840 0.113 0.000 0.885 183 L CB 0.663 42.778 42.059 0.092 0.000 1.502 183 L HN -0.347 nan 8.230 nan 0.000 0.406 184 D N 0.574 121.066 120.400 0.153 0.000 2.342 184 D HA 0.256 4.896 4.640 0.000 0.000 0.260 184 D C 0.958 177.337 176.300 0.132 0.000 1.278 184 D CA 0.228 54.337 54.000 0.181 0.000 0.910 184 D CB 0.725 41.658 40.800 0.222 0.000 1.079 184 D HN 0.671 nan 8.370 nan 0.000 0.496 185 L N 3.635 124.912 121.223 0.091 0.000 2.191 185 L HA -0.128 4.212 4.340 0.000 0.000 0.212 185 L C 2.370 179.129 176.870 -0.185 0.000 1.103 185 L CA 0.719 55.543 54.840 -0.027 0.000 0.769 185 L CB -0.243 41.820 42.059 0.006 0.000 0.908 185 L HN 0.357 nan 8.230 nan 0.000 0.438 186 R N -0.777 119.568 120.500 -0.259 0.000 2.152 186 R HA -0.170 4.170 4.340 0.000 0.000 0.232 186 R C 1.443 177.445 176.300 -0.498 0.000 1.117 186 R CA 1.566 57.412 56.100 -0.424 0.000 0.981 186 R CB -0.204 29.860 30.300 -0.393 0.000 0.870 186 R HN 0.409 nan 8.270 nan 0.000 0.451 187 W N 0.479 121.703 121.300 -0.126 0.000 3.239 187 W HA 0.305 4.965 4.660 -0.000 0.000 0.348 187 W C -0.093 176.365 176.519 -0.102 0.000 1.183 187 W CA -0.761 56.523 57.345 -0.102 0.000 1.819 187 W CB 0.342 29.772 29.460 -0.050 0.000 1.091 187 W HN -0.131 nan 8.180 nan 0.000 0.629 188 I N 1.687 122.267 120.570 0.017 0.000 2.683 188 I HA -0.070 4.100 4.170 0.000 0.000 0.286 188 I C 0.672 176.734 176.117 -0.092 0.000 1.175 188 I CA 1.087 62.394 61.300 0.013 0.000 1.429 188 I CB 0.354 38.364 38.000 0.015 0.000 1.371 188 I HN -0.226 nan 8.210 nan 0.000 0.569 189 S N 4.247 119.983 115.700 0.059 0.000 2.599 189 S HA 0.894 5.364 4.470 0.000 0.000 0.287 189 S C -0.722 173.956 174.600 0.130 0.000 1.105 189 S CA -0.725 57.515 58.200 0.067 0.000 0.899 189 S CB 2.204 65.468 63.200 0.108 0.000 1.100 189 S HN 0.763 nan 8.310 nan 0.000 0.482 190 A N 1.492 124.388 122.820 0.127 0.000 2.572 190 A HA 0.818 5.138 4.320 0.000 0.000 0.295 190 A C -1.850 175.706 177.584 -0.046 0.000 1.072 190 A CA -0.715 51.282 52.037 -0.067 0.000 0.691 190 A CB 0.966 19.683 19.000 -0.471 0.000 1.291 190 A HN 0.696 nan 8.150 nan 0.000 0.404 191 L N 2.089 123.284 121.223 -0.046 0.000 2.325 191 L HA 0.551 4.891 4.340 0.000 0.000 0.281 191 L C -0.110 176.718 176.870 -0.070 0.000 1.004 191 L CA -0.197 54.594 54.840 -0.082 0.000 0.823 191 L CB 1.733 43.766 42.059 -0.044 0.000 1.236 191 L HN 0.811 nan 8.230 nan 0.000 0.415 192 M N 4.088 123.610 119.600 -0.130 0.000 2.063 192 M HA 0.388 4.868 4.480 0.000 0.000 0.348 192 M C -1.555 174.711 176.300 -0.057 0.000 1.180 192 M CA -0.353 54.942 55.300 -0.009 0.000 1.059 192 M CB 0.545 33.147 32.600 0.003 0.000 1.544 192 M HN 0.421 nan 8.290 nan 0.000 0.447 193 Y N 3.868 124.224 120.300 0.093 0.000 2.323 193 Y HA 0.465 5.015 4.550 -0.000 0.000 0.331 193 Y C 0.103 175.980 175.900 -0.038 0.000 1.092 193 Y CA -0.440 57.684 58.100 0.040 0.000 1.150 193 Y CB 1.036 39.536 38.460 0.066 0.000 1.200 193 Y HN 0.571 nan 8.280 nan 0.000 0.472 194 R N 3.035 123.505 120.500 -0.050 0.000 2.439 194 R HA 0.281 4.621 4.340 0.000 0.000 0.310 194 R C -0.619 175.553 176.300 -0.213 0.000 0.955 194 R CA -0.473 55.388 56.100 -0.398 0.000 0.853 194 R CB 0.460 30.401 30.300 -0.598 0.000 1.171 194 R HN 0.890 nan 8.270 nan 0.000 0.449 195 N N 2.895 121.475 118.700 -0.200 0.000 2.721 195 N HA -0.210 4.530 4.740 0.000 0.000 0.249 195 N C 0.502 175.992 175.510 -0.033 0.000 1.072 195 N CA 1.660 54.651 53.050 -0.099 0.000 0.710 195 N CB -1.108 37.314 38.487 -0.109 0.000 0.993 195 N HN 1.092 nan 8.380 nan 0.000 0.547 196 G N -2.678 106.132 108.800 0.017 0.000 2.176 196 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 196 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 196 G C 0.023 175.031 174.900 0.179 0.000 0.979 196 G CA 0.763 45.896 45.100 0.054 0.000 0.641 196 G HN 1.359 nan 8.290 nan 0.000 0.530 197 V N -1.667 118.341 119.914 0.155 0.000 2.735 197 V HA 0.806 4.926 4.120 0.000 0.000 0.310 197 V C 0.623 176.702 176.094 -0.025 0.000 1.061 197 V CA -1.808 60.550 62.300 0.096 0.000 0.913 197 V CB 1.932 33.762 31.823 0.011 0.000 1.005 197 V HN 0.316 nan 8.190 nan 0.000 0.428 198 I N 3.645 124.093 120.570 -0.203 0.000 2.517 198 I HA 0.208 4.378 4.170 0.000 0.000 0.285 198 I C 1.178 177.183 176.117 -0.186 0.000 1.106 198 I CA 0.232 61.299 61.300 -0.389 0.000 1.402 198 I CB 0.788 38.518 38.000 -0.450 0.000 1.399 198 I HN 0.793 nan 8.210 nan 0.000 0.535 199 E N 4.596 124.707 120.200 -0.149 0.000 2.290 199 E HA 0.152 4.502 4.350 0.000 0.000 0.197 199 E C 0.038 176.594 176.600 -0.074 0.000 0.948 199 E CA 0.597 56.947 56.400 -0.084 0.000 0.895 199 E CB 0.724 30.396 29.700 -0.047 0.000 0.865 199 E HN 0.564 nan 8.360 nan 0.000 0.486 200 E N 0.434 120.579 120.200 -0.090 0.000 2.390 200 E HA 0.331 4.681 4.350 0.000 0.000 0.277 200 E C -0.455 176.088 176.600 -0.094 0.000 0.939 200 E CA -0.365 55.989 56.400 -0.076 0.000 0.769 200 E CB 2.190 31.853 29.700 -0.062 0.000 1.251 200 E HN 0.052 nan 8.360 nan 0.000 0.450 201 T N -1.980 112.539 114.554 -0.059 0.000 2.901 201 T HA 0.913 5.263 4.350 0.000 0.000 0.293 201 T C 0.063 174.780 174.700 0.029 0.000 1.084 201 T CA -0.613 61.468 62.100 -0.033 0.000 1.008 201 T CB 2.320 71.172 68.868 -0.027 0.000 1.170 201 T HN 0.574 nan 8.240 nan 0.000 0.509 202 G N -0.234 108.633 108.800 0.110 0.000 2.576 202 G HA2 0.575 4.535 3.960 0.000 0.000 0.290 202 G HA3 0.575 4.535 3.960 0.000 0.000 0.290 202 G C -1.963 173.081 174.900 0.239 0.000 1.442 202 G CA -0.631 44.602 45.100 0.222 0.000 0.792 202 G HN 0.990 nan 8.290 nan 0.000 0.491 203 V N 0.403 120.337 119.914 0.034 0.000 2.735 203 V HA 0.610 4.730 4.120 0.000 0.000 0.310 203 V C 1.265 176.924 176.094 -0.724 0.000 1.061 203 V CA 0.115 62.219 62.300 -0.327 0.000 0.913 203 V CB 1.447 33.121 31.823 -0.248 0.000 1.005 203 V HN 1.418 nan 8.190 nan 0.000 0.428 204 A N 3.052 125.196 122.820 -1.128 0.000 2.019 204 A HA -0.043 4.277 4.320 0.000 0.000 0.219 204 A C 2.180 179.465 177.584 -0.497 0.000 1.164 204 A CA 1.973 53.354 52.037 -1.093 0.000 0.644 204 A CB -0.438 18.091 19.000 -0.784 0.000 0.805 204 A HN 1.317 nan 8.150 nan 0.000 0.449 205 A N -0.406 122.113 122.820 -0.501 0.000 2.076 205 A HA 0.106 4.426 4.320 0.000 0.000 0.220 205 A C 2.235 179.681 177.584 -0.231 0.000 1.160 205 A CA 1.618 53.424 52.037 -0.384 0.000 0.653 205 A CB -1.201 17.479 19.000 -0.533 0.000 0.801 205 A HN 0.782 nan 8.150 nan 0.000 0.455 206 G N -0.831 107.853 108.800 -0.193 0.000 2.535 206 G HA2 0.108 4.068 3.960 0.000 0.000 0.218 206 G HA3 0.108 4.068 3.960 0.000 0.000 0.218 206 G C 0.501 175.393 174.900 -0.014 0.000 1.122 206 G CA 0.853 45.910 45.100 -0.071 0.000 0.769 206 G HN 0.325 nan 8.290 nan 0.000 0.549 207 V N 1.937 121.850 119.914 -0.002 0.000 2.299 207 V HA 0.275 4.395 4.120 0.000 0.000 0.255 207 V C 0.822 176.915 176.094 -0.002 0.000 1.100 207 V CA -0.351 61.971 62.300 0.037 0.000 0.938 207 V CB 0.122 32.020 31.823 0.125 0.000 1.139 207 V HN 0.424 nan 8.190 nan 0.000 0.490 208 L N 3.857 125.062 121.223 -0.030 0.000 4.001 208 L HA -0.363 3.978 4.340 0.000 0.000 0.413 208 L C 1.111 177.967 176.870 -0.023 0.000 1.185 208 L CA 0.829 55.642 54.840 -0.045 0.000 0.963 208 L CB -2.281 39.741 42.059 -0.062 0.000 1.976 208 L HN 0.905 nan 8.230 nan 0.000 0.939 209 N N -2.885 115.793 118.700 -0.038 0.000 2.951 209 N HA -0.238 4.502 4.740 0.000 0.000 0.218 209 N C 0.273 175.785 175.510 0.003 0.000 0.858 209 N CA 1.609 54.635 53.050 -0.040 0.000 1.050 209 N CB -0.530 37.946 38.487 -0.019 0.000 1.012 209 N HN 0.678 nan 8.380 nan 0.000 0.611 210 H N -1.362 117.669 119.070 -0.065 0.000 3.128 210 H HA 0.148 4.704 4.556 0.000 0.000 0.336 210 H C -2.544 172.789 175.328 0.008 0.000 1.026 210 H CA -1.353 54.676 56.048 -0.031 0.000 1.376 210 H CB 1.661 31.414 29.762 -0.015 0.000 1.882 210 H HN -0.214 nan 8.280 nan 0.000 0.479 211 P HA -0.024 nan 4.420 nan 0.000 0.231 211 P C 0.788 178.289 177.300 0.336 0.000 1.158 211 P CA 0.947 64.175 63.100 0.213 0.000 0.763 211 P CB 0.180 31.988 31.700 0.181 0.000 0.805 212 A N -0.669 122.385 122.820 0.390 0.000 2.195 212 A HA 0.023 4.343 4.320 0.000 0.000 0.210 212 A C 2.044 179.518 177.584 -0.184 0.000 1.165 212 A CA 0.234 52.151 52.037 -0.200 0.000 0.806 212 A CB -0.849 18.050 19.000 -0.169 0.000 0.847 212 A HN 0.032 nan 8.150 nan 0.000 0.482 213 N N 1.054 119.740 118.700 -0.023 0.000 2.149 213 N HA -0.134 4.607 4.740 0.000 0.000 0.188 213 N C 1.792 177.287 175.510 -0.025 0.000 1.019 213 N CA 1.566 54.578 53.050 -0.064 0.000 0.857 213 N CB -0.522 37.947 38.487 -0.030 0.000 0.997 213 N HN 0.471 nan 8.380 nan 0.000 0.426 214 G N 0.152 108.948 108.800 -0.008 0.000 2.471 214 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 214 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 214 G C 1.666 176.656 174.900 0.151 0.000 1.125 214 G CA 0.575 45.723 45.100 0.080 0.000 0.775 214 G HN 0.194 nan 8.290 nan 0.000 0.548 215 V N 1.381 121.277 119.914 -0.031 0.000 2.358 215 V HA -0.107 4.013 4.120 0.000 0.000 0.246 215 V C 3.267 179.326 176.094 -0.058 0.000 1.047 215 V CA 1.937 64.188 62.300 -0.082 0.000 1.035 215 V CB -0.831 30.827 31.823 -0.275 0.000 0.658 215 V HN 0.443 nan 8.190 nan 0.000 0.452 216 A N -0.667 122.117 122.820 -0.061 0.000 1.873 216 A HA -0.271 4.049 4.320 0.000 0.000 0.215 216 A C 1.973 179.555 177.584 -0.004 0.000 1.186 216 A CA 1.841 53.845 52.037 -0.055 0.000 0.616 216 A CB -0.977 17.976 19.000 -0.078 0.000 0.823 216 A HN 0.736 nan 8.150 nan 0.000 0.442 217 W N 0.542 121.771 121.300 -0.119 0.000 2.338 217 W HA -0.213 4.447 4.660 0.000 0.000 0.304 217 W C 1.685 178.125 176.519 -0.132 0.000 1.212 217 W CA 1.990 59.277 57.345 -0.096 0.000 1.264 217 W CB -0.328 29.098 29.460 -0.057 0.000 1.142 217 W HN 0.301 nan 8.180 nan 0.000 0.512 218 L N 1.821 123.001 121.223 -0.072 0.000 2.017 218 L HA -0.037 4.303 4.340 0.000 0.000 0.208 218 L C 2.515 179.070 176.870 -0.525 0.000 1.073 218 L CA 2.909 57.481 54.840 -0.446 0.000 0.745 218 L CB -1.567 40.386 42.059 -0.175 0.000 0.894 218 L HN 0.084 nan 8.230 nan 0.000 0.432 219 A N -0.213 122.415 122.820 -0.320 0.000 1.917 219 A HA -0.255 4.065 4.320 0.000 0.000 0.219 219 A C 2.072 179.476 177.584 -0.299 0.000 1.182 219 A CA 2.060 53.932 52.037 -0.276 0.000 0.633 219 A CB -0.875 18.022 19.000 -0.172 0.000 0.819 219 A HN 0.653 nan 8.150 nan 0.000 0.448 220 N N -0.078 118.433 118.700 -0.315 0.000 2.244 220 N HA -0.097 4.643 4.740 0.000 0.000 0.183 220 N C 1.484 176.752 175.510 -0.404 0.000 1.016 220 N CA 1.121 53.987 53.050 -0.307 0.000 0.866 220 N CB -0.243 38.096 38.487 -0.247 0.000 0.980 220 N HN 0.362 nan 8.380 nan 0.000 0.430 221 K N 0.986 121.013 120.400 -0.620 0.000 2.148 221 K HA 0.045 4.365 4.320 0.000 0.000 0.204 221 K C 2.005 178.362 176.600 -0.405 0.000 1.050 221 K CA 0.471 56.382 56.287 -0.626 0.000 0.942 221 K CB -0.308 31.593 32.500 -0.998 0.000 0.724 221 K HN 0.276 nan 8.250 nan 0.000 0.446 222 L N 0.183 121.162 121.223 -0.408 0.000 2.341 222 L HA 0.036 4.376 4.340 0.000 0.000 0.214 222 L C 2.393 179.201 176.870 -0.102 0.000 1.115 222 L CA 0.376 55.104 54.840 -0.188 0.000 0.820 222 L CB -0.461 41.411 42.059 -0.312 0.000 0.944 222 L HN 0.017 nan 8.230 nan 0.000 0.452 223 A N 1.305 124.011 122.820 -0.191 0.000 1.892 223 A HA -0.147 4.173 4.320 0.000 0.000 0.218 223 A C -0.046 177.432 177.584 -0.177 0.000 1.188 223 A CA 1.701 53.643 52.037 -0.158 0.000 0.631 223 A CB -1.787 17.117 19.000 -0.161 0.000 0.822 223 A HN 0.270 nan 8.150 nan 0.000 0.447 224 P HA -0.135 nan 4.420 nan 0.000 0.221 224 P C 0.263 177.337 177.300 -0.376 0.000 1.145 224 P CA 0.974 63.844 63.100 -0.383 0.000 0.795 224 P CB -0.173 31.181 31.700 -0.577 0.000 0.775 225 Y N -1.487 118.765 120.300 -0.080 0.000 2.461 225 Y HA 0.138 4.688 4.550 -0.000 0.000 0.277 225 Y C 0.707 176.581 175.900 -0.043 0.000 1.182 225 Y CA -0.385 57.684 58.100 -0.051 0.000 1.276 225 Y CB -0.958 37.474 38.460 -0.047 0.000 1.087 225 Y HN -0.050 nan 8.280 nan 0.000 0.519 226 D N 0.024 120.447 120.400 0.038 0.000 2.772 226 D HA -0.166 4.474 4.640 0.000 0.000 0.233 226 D C -1.145 175.172 176.300 0.029 0.000 1.143 226 D CA 0.388 54.398 54.000 0.017 0.000 0.700 226 D CB -1.086 39.727 40.800 0.020 0.000 1.076 226 D HN 0.054 nan 8.370 nan 0.000 0.430 227 V N 0.938 120.869 119.914 0.028 0.000 2.680 227 V HA 0.620 4.740 4.120 0.000 0.000 0.309 227 V C 0.481 176.550 176.094 -0.041 0.000 1.052 227 V CA -0.524 61.783 62.300 0.011 0.000 0.908 227 V CB 1.903 33.744 31.823 0.030 0.000 1.001 227 V HN 0.330 nan 8.190 nan 0.000 0.431 228 Q N 3.629 123.406 119.800 -0.038 0.000 2.458 228 Q HA 0.742 5.082 4.340 0.000 0.000 0.282 228 Q C -1.462 174.508 176.000 -0.049 0.000 1.106 228 Q CA -1.038 54.728 55.803 -0.062 0.000 0.814 228 Q CB 2.358 31.071 28.738 -0.041 0.000 1.425 228 Q HN 0.577 nan 8.270 nan 0.000 0.437 229 L N 2.266 123.449 121.223 -0.067 0.000 2.361 229 L HA 0.253 4.593 4.340 0.000 0.000 0.278 229 L C 0.149 177.028 176.870 0.016 0.000 1.113 229 L CA -0.389 54.442 54.840 -0.016 0.000 0.849 229 L CB 0.348 42.383 42.059 -0.039 0.000 1.155 229 L HN 0.559 nan 8.230 nan 0.000 0.452 230 E N 2.381 122.609 120.200 0.046 0.000 2.319 230 E HA 0.377 4.728 4.350 0.000 0.000 0.268 230 E C -0.059 176.558 176.600 0.029 0.000 1.050 230 E CA -0.590 55.829 56.400 0.030 0.000 0.878 230 E CB 1.592 31.310 29.700 0.030 0.000 1.066 230 E HN 0.620 nan 8.360 nan 0.000 0.406 231 A N 0.825 123.656 122.820 0.018 0.000 2.565 231 A HA 0.340 4.660 4.320 0.000 0.000 0.237 231 A C 1.293 178.886 177.584 0.016 0.000 1.053 231 A CA 1.026 53.074 52.037 0.018 0.000 0.755 231 A CB -0.496 18.511 19.000 0.012 0.000 0.980 231 A HN 0.823 nan 8.150 nan 0.000 0.506 232 G N 0.990 109.802 108.800 0.021 0.000 2.217 232 G HA2 -0.233 3.728 3.960 0.000 0.000 0.246 232 G HA3 -0.233 3.728 3.960 0.000 0.000 0.246 232 G C 0.328 175.231 174.900 0.004 0.000 0.990 232 G CA 0.525 45.630 45.100 0.008 0.000 0.627 232 G HN 0.964 nan 8.290 nan 0.000 0.522 233 Q N -0.160 119.658 119.800 0.029 0.000 2.394 233 Q HA 0.565 4.905 4.340 0.000 0.000 0.248 233 Q C 0.188 176.235 176.000 0.079 0.000 0.992 233 Q CA 0.149 55.980 55.803 0.048 0.000 0.888 233 Q CB 0.997 29.790 28.738 0.092 0.000 1.257 233 Q HN 0.496 nan 8.270 nan 0.000 0.462 234 I N 2.960 123.589 120.570 0.097 0.000 2.339 234 I HA 0.258 4.428 4.170 0.000 0.000 0.290 234 I C -0.630 175.613 176.117 0.211 0.000 0.994 234 I CA -0.575 60.816 61.300 0.153 0.000 1.191 234 I CB 1.086 39.186 38.000 0.167 0.000 1.343 234 I HN 0.339 nan 8.210 nan 0.000 0.458 235 I N 7.329 128.044 120.570 0.243 0.000 2.355 235 I HA 0.294 4.464 4.170 0.000 0.000 0.288 235 I C -0.312 175.992 176.117 0.312 0.000 0.999 235 I CA -0.761 60.701 61.300 0.270 0.000 1.163 235 I CB 1.206 39.347 38.000 0.235 0.000 1.316 235 I HN 0.332 nan 8.210 nan 0.000 0.454 236 L N 5.272 126.643 121.223 0.247 0.000 2.313 236 L HA 0.376 4.716 4.340 0.000 0.000 0.282 236 L C 1.515 178.536 176.870 0.252 0.000 1.092 236 L CA 0.473 55.445 54.840 0.221 0.000 0.831 236 L CB 1.271 43.407 42.059 0.128 0.000 1.159 236 L HN 0.774 nan 8.230 nan 0.000 0.442 237 G N 1.794 110.786 108.800 0.320 0.000 2.623 237 G HA2 0.437 4.397 3.960 0.000 0.000 0.214 237 G HA3 0.437 4.397 3.960 0.000 0.000 0.214 237 G C 0.586 175.606 174.900 0.201 0.000 1.138 237 G CA 0.639 45.922 45.100 0.305 0.000 0.794 237 G HN 1.006 nan 8.290 nan 0.000 0.535 238 G N -1.478 107.426 108.800 0.174 0.000 2.362 238 G HA2 0.302 4.262 3.960 0.000 0.000 0.656 238 G HA3 0.302 4.262 3.960 0.000 0.000 0.656 238 G C -0.770 174.198 174.900 0.114 0.000 1.376 238 G CA -0.018 45.151 45.100 0.115 0.000 0.971 238 G HN 0.672 nan 8.290 nan 0.000 0.636 239 S N -0.832 114.894 115.700 0.044 0.000 2.508 239 S HA 0.678 5.149 4.470 0.000 0.000 0.284 239 S C 0.931 175.550 174.600 0.033 0.000 1.192 239 S CA -0.071 58.101 58.200 -0.046 0.000 1.070 239 S CB 0.252 63.395 63.200 -0.096 0.000 1.004 239 S HN 1.365 nan 8.310 nan 0.000 0.493 240 F N 2.037 121.977 119.950 -0.017 0.000 2.641 240 F HA 0.375 4.902 4.527 0.000 0.000 0.302 240 F C 0.736 176.506 175.800 -0.050 0.000 1.098 240 F CA -0.658 57.319 58.000 -0.039 0.000 1.318 240 F CB -0.612 38.360 39.000 -0.047 0.000 1.035 240 F HN 0.441 nan 8.300 nan 0.000 0.551 241 T N -1.917 112.551 114.554 -0.142 0.000 2.916 241 T HA 0.519 4.870 4.350 0.000 0.000 0.292 241 T C -0.318 174.332 174.700 -0.083 0.000 1.055 241 T CA -1.055 60.983 62.100 -0.104 0.000 1.009 241 T CB 1.980 70.749 68.868 -0.165 0.000 1.118 241 T HN 0.193 nan 8.240 nan 0.000 0.497 242 R N 1.602 122.068 120.500 -0.056 0.000 2.679 242 R HA 0.321 4.661 4.340 0.000 0.000 0.268 242 R C -2.368 173.894 176.300 -0.063 0.000 1.044 242 R CA -1.159 54.911 56.100 -0.051 0.000 1.105 242 R CB -0.101 30.177 30.300 -0.037 0.000 0.989 242 R HN 0.471 nan 8.270 nan 0.000 0.447 243 P HA 0.045 nan 4.420 nan 0.000 0.271 243 P C -0.959 176.309 177.300 -0.052 0.000 1.218 243 P CA -0.135 62.920 63.100 -0.076 0.000 0.780 243 P CB 0.742 32.395 31.700 -0.078 0.000 0.901 244 V N 5.245 125.133 119.914 -0.043 0.000 2.487 244 V HA 0.323 4.443 4.120 0.000 0.000 0.298 244 V C -2.227 173.876 176.094 0.015 0.000 1.028 244 V CA -2.228 60.085 62.300 0.022 0.000 0.860 244 V CB 1.709 33.608 31.823 0.126 0.000 0.991 244 V HN 0.488 nan 8.190 nan 0.000 0.427 245 P HA 0.148 nan 4.420 nan 0.000 0.264 245 P C -0.708 176.588 177.300 -0.006 0.000 1.183 245 P CA 0.310 63.384 63.100 -0.043 0.000 0.763 245 P CB 0.515 32.193 31.700 -0.038 0.000 0.807 246 A N 4.146 126.847 122.820 -0.199 0.000 2.288 246 A HA 0.675 4.995 4.320 0.000 0.000 0.320 246 A C -0.121 177.234 177.584 -0.381 0.000 1.217 246 A CA -0.440 51.348 52.037 -0.416 0.000 0.840 246 A CB 0.537 18.747 19.000 -1.317 0.000 1.179 246 A HN 0.419 nan 8.150 nan 0.000 0.504 247 R N 1.031 121.394 120.500 -0.228 0.000 2.803 247 R HA 0.456 4.796 4.340 0.000 0.000 0.276 247 R C -0.325 175.972 176.300 -0.005 0.000 0.978 247 R CA -0.849 55.193 56.100 -0.097 0.000 0.939 247 R CB 1.331 31.601 30.300 -0.050 0.000 1.179 247 R HN 0.756 nan 8.270 nan 0.000 0.472 248 K N 0.730 121.165 120.400 0.059 0.000 2.491 248 K HA 0.121 4.441 4.320 0.000 0.000 0.279 248 K C 0.502 177.159 176.600 0.095 0.000 1.026 248 K CA 1.602 57.962 56.287 0.121 0.000 1.070 248 K CB 0.018 32.575 32.500 0.095 0.000 0.887 248 K HN 0.761 nan 8.250 nan 0.000 0.481 249 G N 3.208 112.086 108.800 0.130 0.000 2.232 249 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 249 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 249 G C -0.405 174.546 174.900 0.086 0.000 0.996 249 G CA 0.009 45.161 45.100 0.088 0.000 0.626 249 G HN 0.699 nan 8.290 nan 0.000 0.509 250 D N 2.048 122.516 120.400 0.112 0.000 2.424 250 D HA 0.487 5.127 4.640 0.000 0.000 0.244 250 D C 0.898 177.294 176.300 0.159 0.000 1.134 250 D CA 1.290 55.319 54.000 0.048 0.000 0.881 250 D CB 1.193 41.987 40.800 -0.010 0.000 1.191 250 D HN 0.493 nan 8.370 nan 0.000 0.445 251 T N -0.541 114.017 114.554 0.008 0.000 2.797 251 T HA 0.636 4.986 4.350 0.000 0.000 0.279 251 T C -0.326 174.360 174.700 -0.023 0.000 0.991 251 T CA -0.827 61.331 62.100 0.096 0.000 0.979 251 T CB 0.489 69.392 68.868 0.059 0.000 0.943 251 T HN 0.083 nan 8.240 nan 0.000 0.444 252 F N 1.329 121.379 119.950 0.166 0.000 2.480 252 F HA 0.552 5.079 4.527 0.000 0.000 0.329 252 F C 0.392 176.303 175.800 0.185 0.000 1.091 252 F CA -0.785 57.316 58.000 0.167 0.000 0.972 252 F CB 1.916 41.009 39.000 0.154 0.000 1.150 252 F HN 0.795 nan 8.300 nan 0.000 0.467 253 H N 1.694 120.932 119.070 0.279 0.000 2.924 253 H HA 0.658 5.214 4.556 0.000 0.000 0.333 253 H C -1.820 173.684 175.328 0.293 0.000 0.979 253 H CA -0.578 55.593 56.048 0.205 0.000 1.326 253 H CB 1.377 31.166 29.762 0.045 0.000 1.600 253 H HN 0.377 nan 8.280 nan 0.000 0.520 254 V N 4.937 124.896 119.914 0.075 0.000 2.378 254 V HA 0.176 4.296 4.120 0.000 0.000 0.288 254 V C -0.368 175.820 176.094 0.157 0.000 1.016 254 V CA -0.772 61.623 62.300 0.158 0.000 0.840 254 V CB 1.351 33.236 31.823 0.103 0.000 0.994 254 V HN 0.789 nan 8.190 nan 0.000 0.431 255 D N 3.414 123.963 120.400 0.248 0.000 2.373 255 D HA 0.272 4.912 4.640 0.000 0.000 0.227 255 D C -0.176 176.245 176.300 0.202 0.000 1.091 255 D CA -0.249 53.924 54.000 0.289 0.000 0.840 255 D CB 0.908 41.945 40.800 0.394 0.000 1.060 255 D HN 0.548 nan 8.370 nan 0.000 0.502 256 Y N 2.875 123.253 120.300 0.130 0.000 2.583 256 Y HA 0.272 4.822 4.550 0.000 0.000 0.294 256 Y C 1.915 177.885 175.900 0.116 0.000 1.170 256 Y CA -0.025 58.157 58.100 0.136 0.000 1.265 256 Y CB 0.432 38.963 38.460 0.119 0.000 1.119 256 Y HN 0.687 nan 8.280 nan 0.000 0.522 257 G N 2.178 111.120 108.800 0.236 0.000 2.596 257 G HA2 -0.514 3.446 3.960 0.000 0.000 0.304 257 G HA3 -0.514 3.446 3.960 0.000 0.000 0.304 257 G C 1.009 175.997 174.900 0.146 0.000 1.189 257 G CA 0.765 45.966 45.100 0.169 0.000 0.986 257 G HN 0.564 nan 8.290 nan 0.000 0.548 258 N N 0.642 119.414 118.700 0.120 0.000 2.571 258 N HA 0.101 4.841 4.740 0.000 0.000 0.189 258 N C 1.627 177.188 175.510 0.086 0.000 1.154 258 N CA 1.636 54.741 53.050 0.091 0.000 0.907 258 N CB -0.033 38.498 38.487 0.073 0.000 0.977 258 N HN 0.439 nan 8.380 nan 0.000 0.449 259 M N -0.241 119.428 119.600 0.116 0.000 2.431 259 M HA 0.300 4.780 4.480 0.000 0.000 0.237 259 M C 0.809 177.128 176.300 0.031 0.000 1.130 259 M CA 0.250 55.592 55.300 0.069 0.000 1.002 259 M CB -0.715 31.935 32.600 0.083 0.000 1.524 259 M HN 0.346 nan 8.290 nan 0.000 0.482 260 G N 1.059 109.911 108.800 0.087 0.000 2.660 260 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 260 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 260 G C -0.450 174.524 174.900 0.123 0.000 1.345 260 G CA -0.230 44.910 45.100 0.066 0.000 0.877 260 G HN 0.630 nan 8.290 nan 0.000 0.549 261 S N -1.395 114.342 115.700 0.062 0.000 2.627 261 S HA 0.848 5.318 4.470 0.000 0.000 0.283 261 S C -0.685 173.888 174.600 -0.046 0.000 1.127 261 S CA -0.552 57.673 58.200 0.043 0.000 0.863 261 S CB 2.292 65.453 63.200 -0.064 0.000 1.121 261 S HN 1.281 nan 8.310 nan 0.000 0.479 262 I N 1.364 121.897 120.570 -0.062 0.000 2.582 262 I HA 0.558 4.728 4.170 0.000 0.000 0.292 262 I C -0.539 175.515 176.117 -0.104 0.000 1.066 262 I CA -0.506 60.764 61.300 -0.050 0.000 1.053 262 I CB 2.428 40.447 38.000 0.031 0.000 1.241 262 I HN 0.648 nan 8.210 nan 0.000 0.421 263 S N 3.696 119.369 115.700 -0.045 0.000 2.599 263 S HA 0.833 5.303 4.470 0.000 0.000 0.294 263 S C -0.826 173.811 174.600 0.063 0.000 1.094 263 S CA -0.658 57.562 58.200 0.033 0.000 0.931 263 S CB 2.272 65.518 63.200 0.077 0.000 1.093 263 S HN 0.868 nan 8.310 nan 0.000 0.488 264 C N 0.756 120.123 119.300 0.112 0.000 3.306 264 C HA 0.870 5.330 4.460 0.000 0.000 0.335 264 C C -1.240 173.808 174.990 0.096 0.000 1.382 264 C CA -1.027 58.009 59.018 0.031 0.000 1.254 264 C CB 1.218 28.891 27.740 -0.111 0.000 1.555 264 C HN 1.046 nan 8.230 nan 0.000 0.463 265 R N 0.414 120.897 120.500 -0.029 0.000 2.621 265 R HA 0.702 5.042 4.340 0.000 0.000 0.284 265 R C -1.970 174.272 176.300 -0.096 0.000 0.998 265 R CA -0.509 55.627 56.100 0.060 0.000 0.895 265 R CB 1.289 31.624 30.300 0.059 0.000 1.195 265 R HN 0.738 nan 8.270 nan 0.000 0.450 266 F N 4.467 124.466 119.950 0.081 0.000 2.411 266 F HA 0.327 4.854 4.527 0.000 0.000 0.350 266 F C 0.601 176.429 175.800 0.047 0.000 1.114 266 F CA -0.243 57.790 58.000 0.055 0.000 1.135 266 F CB 1.647 40.699 39.000 0.087 0.000 1.120 266 F HN 0.253 nan 8.300 nan 0.000 0.495 267 V N 0.000 119.998 119.914 0.140 0.000 2.409 267 V HA 0.000 4.120 4.120 0.000 0.000 0.244 267 V CA 0.000 62.357 62.300 0.096 0.000 1.235 267 V CB 0.000 31.849 31.823 0.043 0.000 1.184 267 V HN 0.000 nan 8.190 nan 0.000 0.556