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 3a4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MILVTGSSGQ IGTELVPYLA EKYGKKNVIA SDIVQRDTGG IKFITLDVSN DATA SEQUENCE RDEIDRAVEK YSIDAIFHLA GILSAKGEKD PALAYKVNMN GTYNILEAAK DATA SEQUENCE QHRVEKVVIP STIGVFGPET PKNKVPSITI TRPRTMYGVT KIAAELLGQY DATA SEQUENCE YYEKFGLDVR SLRYPGIISY KAEPTAGTTD YAVEIFYYAV KREKYKCYLA DATA SEQUENCE PNRALPMMYM PDALKALVDL YEADRDKLVL RNGYNVTAYT FTPSELYSKI DATA SEQUENCE KERIPEFEIE YKEDFRDKIA ATWPESLDSS EASNEWGFSI EYDLDRTIDD DATA SEQUENCE MIDHISEK 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.330 55.300 0.051 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 I N 4.773 125.383 120.570 0.067 0.000 2.354 2 I HA 0.544 4.717 4.170 0.004 0.000 0.292 2 I C -0.920 175.234 176.117 0.062 0.000 0.989 2 I CA -1.079 60.277 61.300 0.094 0.000 1.188 2 I CB 1.559 39.645 38.000 0.143 0.000 1.342 2 I HN 0.661 nan 8.210 nan 0.000 0.457 3 L N 8.292 129.553 121.223 0.063 0.000 2.307 3 L HA 0.613 4.955 4.340 0.004 0.000 0.284 3 L C -0.802 176.112 176.870 0.075 0.000 1.023 3 L CA -0.332 54.520 54.840 0.019 0.000 0.810 3 L CB 1.705 43.758 42.059 -0.012 0.000 1.231 3 L HN 0.311 nan 8.230 nan 0.000 0.423 4 V N 3.648 123.584 119.914 0.035 0.000 2.409 4 V HA 0.538 4.660 4.120 0.004 0.000 0.291 4 V C 0.156 176.272 176.094 0.037 0.000 1.020 4 V CA -0.360 61.982 62.300 0.070 0.000 0.848 4 V CB 1.706 33.542 31.823 0.022 0.000 0.990 4 V HN 0.916 nan 8.190 nan 0.000 0.430 5 T N 0.643 115.246 114.554 0.081 0.000 2.928 5 T HA 0.600 4.952 4.350 0.004 0.000 0.284 5 T C 0.951 175.683 174.700 0.052 0.000 1.008 5 T CA 0.198 62.341 62.100 0.072 0.000 1.057 5 T CB 1.506 70.478 68.868 0.174 0.000 1.018 5 T HN 1.883 nan 8.240 nan 0.000 0.493 6 G N 1.471 110.298 108.800 0.046 0.000 2.323 6 G HA2 -0.305 3.657 3.960 0.004 0.000 0.292 6 G HA3 -0.305 3.657 3.960 0.004 0.000 0.292 6 G C 0.840 175.765 174.900 0.043 0.000 1.040 6 G CA 0.643 45.767 45.100 0.040 0.000 0.942 6 G HN 1.619 nan 8.290 nan 0.000 0.506 7 S N -1.470 114.274 115.700 0.073 0.000 2.474 7 S HA 0.065 4.537 4.470 0.004 0.000 0.235 7 S C 2.069 176.704 174.600 0.058 0.000 0.997 7 S CA 1.478 59.719 58.200 0.068 0.000 0.949 7 S CB 0.080 63.345 63.200 0.108 0.000 0.766 7 S HN 0.569 nan 8.310 nan 0.000 0.517 8 S N 1.243 116.989 115.700 0.077 0.000 2.593 8 S HA 0.341 4.813 4.470 0.004 0.000 0.217 8 S C 1.258 175.854 174.600 -0.006 0.000 0.966 8 S CA 0.094 58.308 58.200 0.024 0.000 0.914 8 S CB -0.191 63.026 63.200 0.027 0.000 0.776 8 S HN 0.760 nan 8.310 nan 0.000 0.523 9 G N 0.833 109.630 108.800 -0.004 0.000 2.570 9 G HA2 0.123 4.085 3.960 0.004 0.000 0.276 9 G HA3 0.123 4.085 3.960 0.004 0.000 0.276 9 G C 0.540 175.412 174.900 -0.048 0.000 1.346 9 G CA -0.366 44.722 45.100 -0.020 0.000 1.034 9 G HN 0.277 nan 8.290 nan 0.000 0.512 10 Q N -1.285 118.482 119.800 -0.054 0.000 2.061 10 Q HA -0.137 4.205 4.340 0.004 0.000 0.204 10 Q C 2.439 178.362 176.000 -0.128 0.000 0.984 10 Q CA 1.513 57.265 55.803 -0.085 0.000 0.846 10 Q CB -0.168 28.525 28.738 -0.074 0.000 0.902 10 Q HN 0.636 nan 8.270 nan 0.000 0.421 11 I N -0.342 120.155 120.570 -0.121 0.000 2.277 11 I HA -0.103 4.069 4.170 0.004 0.000 0.243 11 I C 2.393 178.430 176.117 -0.133 0.000 1.094 11 I CA 0.843 62.052 61.300 -0.152 0.000 1.393 11 I CB -0.635 37.292 38.000 -0.122 0.000 1.078 11 I HN 0.327 nan 8.210 nan 0.000 0.417 12 G N 1.155 109.904 108.800 -0.085 0.000 2.440 12 G HA2 -0.312 3.651 3.960 0.004 0.000 0.218 12 G HA3 -0.312 3.651 3.960 0.004 0.000 0.218 12 G C 1.749 176.600 174.900 -0.080 0.000 1.154 12 G CA 1.666 46.725 45.100 -0.068 0.000 0.767 12 G HN 0.463 nan 8.290 nan 0.000 0.552 13 T N -0.999 113.502 114.554 -0.088 0.000 2.778 13 T HA -0.097 4.255 4.350 0.004 0.000 0.269 13 T C 1.949 176.575 174.700 -0.123 0.000 1.050 13 T CA 1.859 63.900 62.100 -0.097 0.000 1.137 13 T CB -0.189 68.614 68.868 -0.108 0.000 0.860 13 T HN 0.510 nan 8.240 nan 0.000 0.468 14 E N 0.019 120.123 120.200 -0.160 0.000 2.290 14 E HA 0.237 4.590 4.350 0.004 0.000 0.197 14 E C 1.982 178.497 176.600 -0.141 0.000 0.948 14 E CA 0.052 56.346 56.400 -0.178 0.000 0.895 14 E CB -0.086 29.452 29.700 -0.269 0.000 0.865 14 E HN 0.275 nan 8.360 nan 0.000 0.486 15 L N 1.300 122.422 121.223 -0.168 0.000 2.083 15 L HA -0.147 4.195 4.340 0.004 0.000 0.209 15 L C 2.125 178.924 176.870 -0.120 0.000 1.083 15 L CA 1.318 56.051 54.840 -0.177 0.000 0.752 15 L CB -0.283 41.633 42.059 -0.237 0.000 0.899 15 L HN -0.076 nan 8.230 nan 0.000 0.433 16 V N 1.335 121.187 119.914 -0.104 0.000 2.233 16 V HA -0.192 3.930 4.120 0.004 0.000 0.247 16 V C -0.206 175.852 176.094 -0.060 0.000 1.050 16 V CA 2.440 64.693 62.300 -0.079 0.000 1.010 16 V CB -2.002 29.795 31.823 -0.044 0.000 0.637 16 V HN 0.429 nan 8.190 nan 0.000 0.444 17 P HA -0.201 nan 4.420 nan 0.000 0.220 17 P C 1.499 178.767 177.300 -0.055 0.000 1.148 17 P CA 1.561 64.632 63.100 -0.048 0.000 0.803 17 P CB -0.110 31.564 31.700 -0.044 0.000 0.782 18 Y N 0.684 120.883 120.300 -0.168 0.000 2.200 18 Y HA -0.150 4.403 4.550 0.004 0.000 0.290 18 Y C 2.216 177.970 175.900 -0.243 0.000 1.137 18 Y CA 1.252 59.236 58.100 -0.192 0.000 1.163 18 Y CB -0.800 37.537 38.460 -0.204 0.000 0.988 18 Y HN -0.244 nan 8.280 nan 0.000 0.518 19 L N -0.153 120.995 121.223 -0.125 0.000 2.072 19 L HA -0.079 4.263 4.340 0.004 0.000 0.205 19 L C 2.642 179.400 176.870 -0.188 0.000 1.079 19 L CA 1.868 56.586 54.840 -0.204 0.000 0.752 19 L CB -1.645 40.331 42.059 -0.139 0.000 0.906 19 L HN 0.294 nan 8.230 nan 0.000 0.436 20 A N -0.927 121.822 122.820 -0.118 0.000 1.972 20 A HA -0.240 4.082 4.320 0.004 0.000 0.219 20 A C 2.326 179.835 177.584 -0.124 0.000 1.169 20 A CA 1.666 53.657 52.037 -0.077 0.000 0.635 20 A CB -0.529 18.439 19.000 -0.053 0.000 0.810 20 A HN 0.528 nan 8.150 nan 0.000 0.446 21 E N -0.242 119.838 120.200 -0.199 0.000 2.072 21 E HA -0.220 4.132 4.350 0.004 0.000 0.191 21 E C 2.019 178.450 176.600 -0.282 0.000 0.985 21 E CA 1.500 57.765 56.400 -0.225 0.000 0.801 21 E CB -0.128 29.405 29.700 -0.278 0.000 0.750 21 E HN 0.619 nan 8.360 nan 0.000 0.452 22 K N -1.059 119.065 120.400 -0.461 0.000 2.211 22 K HA -0.026 4.296 4.320 0.004 0.000 0.201 22 K C 0.979 177.331 176.600 -0.414 0.000 1.052 22 K CA 0.655 56.599 56.287 -0.572 0.000 0.973 22 K CB 0.232 32.146 32.500 -0.976 0.000 0.766 22 K HN 0.244 nan 8.250 nan 0.000 0.466 23 Y N -0.488 119.787 120.300 -0.043 0.000 2.500 23 Y HA 0.280 4.832 4.550 0.003 0.000 0.246 23 Y C 0.330 176.228 175.900 -0.003 0.000 1.146 23 Y CA -0.398 57.703 58.100 0.001 0.000 1.230 23 Y CB 1.802 40.284 38.460 0.036 0.000 1.214 23 Y HN 0.116 nan 8.280 nan 0.000 0.526 24 G N 1.220 110.068 108.800 0.079 0.000 2.911 24 G HA2 -0.187 3.775 3.960 0.004 0.000 0.686 24 G HA3 -0.187 3.775 3.960 0.004 0.000 0.686 24 G C -0.032 174.891 174.900 0.038 0.000 1.136 24 G CA -0.699 44.431 45.100 0.050 0.000 0.764 24 G HN 0.218 nan 8.290 nan 0.000 0.626 25 K N 0.337 120.745 120.400 0.013 0.000 2.097 25 K HA -0.100 4.222 4.320 0.004 0.000 0.206 25 K C 2.263 178.874 176.600 0.018 0.000 1.049 25 K CA 1.623 57.915 56.287 0.008 0.000 0.933 25 K CB -0.030 32.470 32.500 -0.000 0.000 0.717 25 K HN 0.272 nan 8.250 nan 0.000 0.442 26 K N 0.967 121.383 120.400 0.026 0.000 2.525 26 K HA 0.025 4.347 4.320 0.004 0.000 0.192 26 K C 0.602 177.225 176.600 0.038 0.000 1.029 26 K CA 0.580 56.885 56.287 0.030 0.000 1.029 26 K CB 0.158 32.677 32.500 0.032 0.000 0.814 26 K HN 0.102 nan 8.250 nan 0.000 0.503 27 N N -0.309 118.420 118.700 0.048 0.000 2.203 27 N HA 0.067 4.809 4.740 0.004 0.000 0.207 27 N C -1.012 174.532 175.510 0.056 0.000 1.130 27 N CA 0.064 53.150 53.050 0.059 0.000 0.861 27 N CB 1.187 39.725 38.487 0.085 0.000 1.005 27 N HN -0.153 nan 8.380 nan 0.000 0.507 28 V N 1.984 121.917 119.914 0.031 0.000 2.604 28 V HA 0.476 4.598 4.120 0.004 0.000 0.305 28 V C -0.522 175.551 176.094 -0.035 0.000 1.043 28 V CA -0.712 61.594 62.300 0.010 0.000 0.888 28 V CB 2.747 34.573 31.823 0.005 0.000 0.995 28 V HN -0.065 nan 8.190 nan 0.000 0.429 29 I N 3.481 124.011 120.570 -0.067 0.000 2.447 29 I HA 0.660 4.832 4.170 0.004 0.000 0.287 29 I C 0.341 176.381 176.117 -0.128 0.000 1.023 29 I CA -0.514 60.694 61.300 -0.153 0.000 1.083 29 I CB 1.607 39.435 38.000 -0.287 0.000 1.245 29 I HN 0.724 nan 8.210 nan 0.000 0.434 30 A N 5.264 128.023 122.820 -0.103 0.000 2.304 30 A HA 0.853 5.175 4.320 0.004 0.000 0.301 30 A C 0.055 177.466 177.584 -0.288 0.000 1.132 30 A CA -0.259 51.753 52.037 -0.042 0.000 0.819 30 A CB 0.834 19.943 19.000 0.181 0.000 1.094 30 A HN 0.842 nan 8.150 nan 0.000 0.492 31 S N 0.844 116.394 115.700 -0.251 0.000 2.537 31 S HA 0.783 5.255 4.470 0.004 0.000 0.270 31 S C -1.398 173.120 174.600 -0.137 0.000 1.142 31 S CA -0.597 57.316 58.200 -0.478 0.000 0.870 31 S CB 2.183 65.191 63.200 -0.320 0.000 1.112 31 S HN 0.933 nan 8.310 nan 0.000 0.466 32 D N -0.078 120.261 120.400 -0.101 0.000 2.804 32 D HA 0.214 4.856 4.640 0.004 0.000 0.309 32 D C 0.057 176.440 176.300 0.138 0.000 1.311 32 D CA -0.288 53.783 54.000 0.118 0.000 0.765 32 D CB 1.081 42.046 40.800 0.274 0.000 1.293 32 D HN 0.755 nan 8.370 nan 0.000 0.434 33 I N -1.119 119.527 120.570 0.128 0.000 3.883 33 I HA 0.328 4.500 4.170 0.004 0.000 0.326 33 I C -0.156 176.041 176.117 0.132 0.000 1.283 33 I CA 0.007 61.373 61.300 0.110 0.000 1.161 33 I CB 0.513 38.556 38.000 0.073 0.000 1.012 33 I HN -0.051 nan 8.210 nan 0.000 0.421 34 V N 2.047 122.057 119.914 0.159 0.000 2.525 34 V HA 0.290 4.412 4.120 0.004 0.000 0.299 34 V C -0.431 175.708 176.094 0.076 0.000 1.034 34 V CA -0.457 61.901 62.300 0.098 0.000 0.863 34 V CB 1.750 33.602 31.823 0.048 0.000 0.999 34 V HN 0.334 nan 8.190 nan 0.000 0.423 35 Q N 4.877 124.638 119.800 -0.065 0.000 2.259 35 Q HA 0.651 4.993 4.340 0.004 0.000 0.249 35 Q C -0.508 175.257 176.000 -0.393 0.000 0.914 35 Q CA -0.393 55.100 55.803 -0.516 0.000 0.904 35 Q CB 1.349 29.681 28.738 -0.677 0.000 1.213 35 Q HN 0.704 nan 8.270 nan 0.000 0.428 36 R N 1.361 121.566 120.500 -0.491 0.000 2.869 36 R HA 0.237 4.579 4.340 0.004 0.000 0.263 36 R C -1.273 174.853 176.300 -0.290 0.000 1.066 36 R CA -0.893 55.041 56.100 -0.276 0.000 0.960 36 R CB 1.171 31.372 30.300 -0.165 0.000 1.221 36 R HN 0.776 nan 8.270 nan 0.000 0.474 37 D N 0.541 120.837 120.400 -0.173 0.000 2.417 37 D HA 0.005 4.647 4.640 0.004 0.000 0.250 37 D C -0.354 175.881 176.300 -0.109 0.000 1.166 37 D CA 0.729 54.650 54.000 -0.133 0.000 0.881 37 D CB 1.084 41.833 40.800 -0.086 0.000 1.164 37 D HN 0.422 nan 8.370 nan 0.000 0.467 38 T N 2.114 116.615 114.554 -0.088 0.000 3.132 38 T HA 0.290 4.643 4.350 0.004 0.000 0.274 38 T C 1.071 175.754 174.700 -0.029 0.000 1.011 38 T CA 0.110 62.185 62.100 -0.042 0.000 0.899 38 T CB 0.351 69.224 68.868 0.009 0.000 1.089 38 T HN 0.675 nan 8.240 nan 0.000 0.543 39 G N 1.445 110.224 108.800 -0.036 0.000 2.366 39 G HA2 -0.016 3.946 3.960 0.004 0.000 0.299 39 G HA3 -0.016 3.946 3.960 0.004 0.000 0.299 39 G C 1.151 176.041 174.900 -0.017 0.000 1.020 39 G CA 0.488 45.572 45.100 -0.027 0.000 1.026 39 G HN 1.144 nan 8.290 nan 0.000 0.512 40 G N -1.452 107.342 108.800 -0.010 0.000 2.399 40 G HA2 -0.178 3.784 3.960 0.004 0.000 0.216 40 G HA3 -0.178 3.784 3.960 0.004 0.000 0.216 40 G C 0.531 175.437 174.900 0.009 0.000 1.096 40 G CA 0.203 45.303 45.100 -0.001 0.000 0.650 40 G HN 1.333 nan 8.290 nan 0.000 0.512 41 I N 2.261 122.836 120.570 0.007 0.000 2.880 41 I HA 0.310 4.482 4.170 0.004 0.000 0.296 41 I C 0.974 177.112 176.117 0.034 0.000 1.220 41 I CA 0.031 61.339 61.300 0.013 0.000 1.435 41 I CB 0.641 38.645 38.000 0.007 0.000 1.339 41 I HN 0.337 nan 8.210 nan 0.000 0.583 42 K N 5.732 126.140 120.400 0.014 0.000 2.489 42 K HA 0.162 4.484 4.320 0.004 0.000 0.278 42 K C -1.050 175.571 176.600 0.035 0.000 1.000 42 K CA 0.510 56.801 56.287 0.007 0.000 1.012 42 K CB 0.127 32.588 32.500 -0.064 0.000 0.903 42 K HN 0.404 nan 8.250 nan 0.000 0.485 43 F N 6.023 125.919 119.950 -0.089 0.000 2.556 43 F HA 0.540 5.069 4.527 0.003 0.000 0.314 43 F C -0.969 174.781 175.800 -0.083 0.000 1.106 43 F CA -1.039 56.910 58.000 -0.085 0.000 0.911 43 F CB 1.058 40.027 39.000 -0.052 0.000 1.190 43 F HN 0.487 nan 8.300 nan 0.000 0.448 44 I N 1.784 121.759 120.570 -0.991 0.000 2.686 44 I HA 0.532 4.704 4.170 0.004 0.000 0.295 44 I C -0.989 174.638 176.117 -0.817 0.000 1.114 44 I CA -0.750 60.174 61.300 -0.626 0.000 1.038 44 I CB 2.158 39.931 38.000 -0.378 0.000 1.238 44 I HN 0.421 nan 8.210 nan 0.000 0.420 45 T N 6.205 120.564 114.554 -0.326 0.000 2.814 45 T HA 0.535 4.888 4.350 0.004 0.000 0.297 45 T C -0.545 174.079 174.700 -0.125 0.000 0.956 45 T CA 0.037 62.046 62.100 -0.152 0.000 1.123 45 T CB 0.719 69.608 68.868 0.035 0.000 0.902 45 T HN 0.474 nan 8.240 nan 0.000 0.528 46 L N 4.004 125.166 121.223 -0.102 0.000 2.596 46 L HA 0.393 4.735 4.340 0.004 0.000 0.265 46 L C -1.312 175.552 176.870 -0.010 0.000 0.962 46 L CA -0.624 54.181 54.840 -0.058 0.000 0.891 46 L CB 1.841 43.847 42.059 -0.089 0.000 1.248 46 L HN 0.453 nan 8.230 nan 0.000 0.410 47 D N 3.530 123.936 120.400 0.010 0.000 2.339 47 D HA 0.143 4.785 4.640 0.004 0.000 0.241 47 D C 1.361 177.680 176.300 0.031 0.000 1.183 47 D CA 0.045 54.062 54.000 0.030 0.000 0.859 47 D CB 1.633 42.453 40.800 0.033 0.000 1.067 47 D HN 0.496 nan 8.370 nan 0.000 0.484 48 V N 2.326 122.268 119.914 0.048 0.000 2.720 48 V HA -0.176 3.947 4.120 0.004 0.000 0.256 48 V C 1.834 177.953 176.094 0.043 0.000 1.082 48 V CA 1.803 64.133 62.300 0.051 0.000 1.101 48 V CB -1.068 30.828 31.823 0.122 0.000 0.693 48 V HN 0.534 nan 8.190 nan 0.000 0.479 49 S N -0.012 115.718 115.700 0.051 0.000 2.607 49 S HA 0.009 4.481 4.470 0.004 0.000 0.224 49 S C 1.015 175.642 174.600 0.046 0.000 0.969 49 S CA 0.521 58.752 58.200 0.051 0.000 0.927 49 S CB -0.784 62.450 63.200 0.056 0.000 0.772 49 S HN 0.711 nan 8.310 nan 0.000 0.533 50 N N 1.422 120.143 118.700 0.036 0.000 2.707 50 N HA 0.243 4.985 4.740 0.004 0.000 0.235 50 N C 0.806 176.330 175.510 0.024 0.000 1.028 50 N CA -0.317 52.752 53.050 0.032 0.000 0.906 50 N CB 1.221 39.725 38.487 0.028 0.000 1.131 50 N HN 0.178 nan 8.380 nan 0.000 0.509 51 R N 2.692 123.210 120.500 0.029 0.000 2.119 51 R HA -0.168 4.174 4.340 0.004 0.000 0.246 51 R C 1.322 177.634 176.300 0.020 0.000 1.146 51 R CA 1.843 57.955 56.100 0.020 0.000 0.962 51 R CB -0.482 29.839 30.300 0.035 0.000 0.863 51 R HN 0.583 nan 8.270 nan 0.000 0.442 52 D N -0.046 120.368 120.400 0.024 0.000 2.178 52 D HA -0.169 4.473 4.640 0.004 0.000 0.201 52 D C 1.219 177.529 176.300 0.016 0.000 0.980 52 D CA 1.269 55.283 54.000 0.024 0.000 0.842 52 D CB 0.064 40.877 40.800 0.022 0.000 0.948 52 D HN 0.526 nan 8.370 nan 0.000 0.472 53 E N 0.074 120.281 120.200 0.012 0.000 2.072 53 E HA -0.118 4.234 4.350 0.004 0.000 0.191 53 E C 2.496 179.094 176.600 -0.004 0.000 0.985 53 E CA 0.522 56.925 56.400 0.005 0.000 0.801 53 E CB 0.054 29.758 29.700 0.006 0.000 0.750 53 E HN 0.419 nan 8.360 nan 0.000 0.452 54 I N 1.868 122.433 120.570 -0.008 0.000 2.226 54 I HA -0.271 3.901 4.170 0.004 0.000 0.245 54 I C 1.931 178.026 176.117 -0.037 0.000 1.100 54 I CA 1.037 62.322 61.300 -0.025 0.000 1.374 54 I CB -0.365 37.613 38.000 -0.036 0.000 1.057 54 I HN 0.025 nan 8.210 nan 0.000 0.413 55 D N 0.993 121.394 120.400 0.002 0.000 2.104 55 D HA -0.159 4.483 4.640 0.004 0.000 0.194 55 D C 2.336 178.583 176.300 -0.088 0.000 0.994 55 D CA 1.275 55.292 54.000 0.028 0.000 0.830 55 D CB -0.278 40.612 40.800 0.150 0.000 0.959 55 D HN 0.382 nan 8.370 nan 0.000 0.452 56 R N 0.873 121.349 120.500 -0.040 0.000 2.081 56 R HA -0.027 4.315 4.340 0.004 0.000 0.235 56 R C 2.384 178.641 176.300 -0.072 0.000 1.131 56 R CA 1.183 57.250 56.100 -0.055 0.000 0.960 56 R CB -0.323 29.962 30.300 -0.025 0.000 0.856 56 R HN 0.096 nan 8.270 nan 0.000 0.436 57 A N 1.005 123.815 122.820 -0.017 0.000 1.858 57 A HA -0.110 4.212 4.320 0.004 0.000 0.216 57 A C 2.425 180.048 177.584 0.065 0.000 1.190 57 A CA 1.446 53.542 52.037 0.099 0.000 0.617 57 A CB -0.643 18.403 19.000 0.077 0.000 0.827 57 A HN 0.106 nan 8.150 nan 0.000 0.443 58 V N 0.467 120.326 119.914 -0.092 0.000 2.392 58 V HA -0.271 3.851 4.120 0.004 0.000 0.249 58 V C 2.595 178.546 176.094 -0.237 0.000 1.059 58 V CA 2.336 64.531 62.300 -0.175 0.000 1.051 58 V CB -0.722 30.903 31.823 -0.329 0.000 0.658 58 V HN 0.765 nan 8.190 nan 0.000 0.455 59 E N 0.711 120.713 120.200 -0.329 0.000 2.028 59 E HA -0.275 4.077 4.350 0.004 0.000 0.191 59 E C 2.351 178.842 176.600 -0.182 0.000 0.988 59 E CA 1.642 57.893 56.400 -0.247 0.000 0.799 59 E CB -0.120 29.465 29.700 -0.191 0.000 0.755 59 E HN 0.575 nan 8.360 nan 0.000 0.447 60 K N -0.646 119.612 120.400 -0.237 0.000 2.097 60 K HA -0.163 4.159 4.320 0.004 0.000 0.206 60 K C 1.138 177.411 176.600 -0.545 0.000 1.049 60 K CA 1.446 57.480 56.287 -0.422 0.000 0.933 60 K CB -0.082 32.056 32.500 -0.603 0.000 0.717 60 K HN 0.186 nan 8.250 nan 0.000 0.442 61 Y N 0.358 120.617 120.300 -0.069 0.000 2.555 61 Y HA 0.257 4.809 4.550 0.003 0.000 0.259 61 Y C 0.143 176.015 175.900 -0.047 0.000 1.179 61 Y CA -0.297 57.772 58.100 -0.052 0.000 1.230 61 Y CB 0.559 38.988 38.460 -0.052 0.000 1.146 61 Y HN -0.107 nan 8.280 nan 0.000 0.526 62 S N 1.214 116.925 115.700 0.019 0.000 3.550 62 S HA -0.160 4.312 4.470 0.004 0.000 0.372 62 S C 0.090 174.708 174.600 0.030 0.000 0.966 62 S CA -0.003 58.202 58.200 0.008 0.000 1.229 62 S CB -1.575 61.632 63.200 0.010 0.000 0.917 62 S HN 0.242 nan 8.310 nan 0.000 0.496 63 I N 2.106 122.690 120.570 0.024 0.000 2.598 63 I HA 0.046 4.218 4.170 0.004 0.000 0.284 63 I C 1.384 177.510 176.117 0.014 0.000 1.140 63 I CA 0.350 61.664 61.300 0.023 0.000 1.420 63 I CB 0.390 38.393 38.000 0.005 0.000 1.387 63 I HN 0.302 nan 8.210 nan 0.000 0.553 64 D N 4.536 124.952 120.400 0.026 0.000 2.423 64 D HA 0.249 4.891 4.640 0.004 0.000 0.212 64 D C 0.540 176.858 176.300 0.030 0.000 1.060 64 D CA 0.481 54.496 54.000 0.024 0.000 0.872 64 D CB 1.128 41.943 40.800 0.024 0.000 1.012 64 D HN 0.597 nan 8.370 nan 0.000 0.503 65 A N 0.540 123.388 122.820 0.046 0.000 2.539 65 A HA 0.714 5.036 4.320 0.004 0.000 0.296 65 A C -1.315 176.274 177.584 0.010 0.000 1.073 65 A CA -0.545 51.521 52.037 0.048 0.000 0.700 65 A CB 1.673 20.777 19.000 0.174 0.000 1.296 65 A HN 0.013 nan 8.150 nan 0.000 0.405 66 I N 0.758 121.284 120.570 -0.072 0.000 2.533 66 I HA 0.377 4.549 4.170 0.004 0.000 0.290 66 I C -1.575 174.447 176.117 -0.159 0.000 1.056 66 I CA -0.188 61.083 61.300 -0.049 0.000 1.057 66 I CB 2.071 40.044 38.000 -0.046 0.000 1.240 66 I HN 0.577 nan 8.210 nan 0.000 0.423 67 F N 4.295 124.229 119.950 -0.027 0.000 2.308 67 F HA 0.246 4.774 4.527 0.003 0.000 0.370 67 F C 0.413 176.238 175.800 0.042 0.000 1.100 67 F CA -0.565 57.420 58.000 -0.025 0.000 1.108 67 F CB 0.409 39.363 39.000 -0.077 0.000 1.293 67 F HN 0.430 nan 8.300 nan 0.000 0.478 68 H N 4.477 123.572 119.070 0.042 0.000 3.008 68 H HA 0.306 4.864 4.556 0.003 0.000 0.268 68 H C 0.096 175.453 175.328 0.049 0.000 1.323 68 H CA -0.286 55.775 56.048 0.022 0.000 1.401 68 H CB 0.448 30.192 29.762 -0.030 0.000 1.556 68 H HN 0.516 nan 8.280 nan 0.000 0.502 69 L N 3.449 124.614 121.223 -0.096 0.000 2.513 69 L HA 0.363 4.705 4.340 0.004 0.000 0.222 69 L C 1.327 178.081 176.870 -0.193 0.000 1.096 69 L CA 0.624 55.394 54.840 -0.117 0.000 0.857 69 L CB -0.754 41.301 42.059 -0.006 0.000 1.026 69 L HN 0.647 nan 8.230 nan 0.000 0.469 70 A N -0.075 122.611 122.820 -0.223 0.000 2.546 70 A HA 0.491 4.813 4.320 0.004 0.000 0.243 70 A C 0.791 178.289 177.584 -0.143 0.000 1.063 70 A CA 1.004 52.973 52.037 -0.113 0.000 0.757 70 A CB -0.543 18.474 19.000 0.028 0.000 0.991 70 A HN 0.406 nan 8.150 nan 0.000 0.503 71 G N 0.517 109.302 108.800 -0.025 0.000 2.320 71 G HA2 0.440 4.402 3.960 0.004 0.000 0.297 71 G HA3 0.440 4.402 3.960 0.004 0.000 0.297 71 G C -1.380 173.557 174.900 0.062 0.000 1.344 71 G CA -0.838 44.279 45.100 0.027 0.000 0.851 71 G HN 0.626 nan 8.290 nan 0.000 0.567 72 I N 1.425 122.058 120.570 0.106 0.000 2.404 72 I HA 0.457 4.629 4.170 0.004 0.000 0.293 72 I C 0.695 176.857 176.117 0.074 0.000 0.992 72 I CA -0.653 60.697 61.300 0.084 0.000 1.149 72 I CB 1.170 39.229 38.000 0.098 0.000 1.315 72 I HN 0.381 nan 8.210 nan 0.000 0.446 73 L N 3.732 124.889 121.223 -0.110 0.000 2.543 73 L HA 0.256 4.598 4.340 0.004 0.000 0.231 73 L C 1.890 178.333 176.870 -0.711 0.000 1.194 73 L CA -0.109 54.400 54.840 -0.552 0.000 0.823 73 L CB 0.568 42.433 42.059 -0.323 0.000 1.374 73 L HN 0.772 nan 8.230 nan 0.000 0.507 74 S N 0.256 115.334 115.700 -1.036 0.000 2.353 74 S HA -0.225 4.247 4.470 0.004 0.000 0.222 74 S C 1.855 176.470 174.600 0.025 0.000 1.035 74 S CA 1.184 59.203 58.200 -0.300 0.000 1.025 74 S CB -0.589 62.693 63.200 0.137 0.000 0.902 74 S HN 0.703 nan 8.310 nan 0.000 0.440 75 A N 2.311 125.153 122.820 0.036 0.000 1.858 75 A HA -0.057 4.265 4.320 0.004 0.000 0.216 75 A C 2.281 180.006 177.584 0.235 0.000 1.190 75 A CA 1.844 53.997 52.037 0.195 0.000 0.617 75 A CB -0.844 18.199 19.000 0.072 0.000 0.827 75 A HN 0.633 nan 8.150 nan 0.000 0.443 76 K N -0.578 119.881 120.400 0.098 0.000 2.209 76 K HA -0.083 4.240 4.320 0.004 0.000 0.204 76 K C 1.894 178.533 176.600 0.065 0.000 1.048 76 K CA 1.188 57.516 56.287 0.068 0.000 0.940 76 K CB -0.456 32.065 32.500 0.034 0.000 0.729 76 K HN 0.408 nan 8.250 nan 0.000 0.451 77 G N 0.748 109.596 108.800 0.080 0.000 2.422 77 G HA2 -0.198 3.765 3.960 0.004 0.000 0.218 77 G HA3 -0.198 3.765 3.960 0.004 0.000 0.218 77 G C 1.211 176.176 174.900 0.107 0.000 1.140 77 G CA 0.400 45.571 45.100 0.118 0.000 0.775 77 G HN 0.267 nan 8.290 nan 0.000 0.545 78 E N 0.582 120.850 120.200 0.113 0.000 2.285 78 E HA 0.023 4.375 4.350 0.004 0.000 0.194 78 E C 2.375 178.933 176.600 -0.070 0.000 0.997 78 E CA 0.480 56.914 56.400 0.057 0.000 0.845 78 E CB -0.017 29.763 29.700 0.133 0.000 0.782 78 E HN 0.446 nan 8.360 nan 0.000 0.491 79 K N 0.164 120.514 120.400 -0.084 0.000 2.186 79 K HA -0.037 4.285 4.320 0.004 0.000 0.202 79 K C 0.415 176.979 176.600 -0.060 0.000 1.052 79 K CA 0.686 56.890 56.287 -0.138 0.000 0.965 79 K CB 0.389 32.817 32.500 -0.120 0.000 0.746 79 K HN -0.113 nan 8.250 nan 0.000 0.457 80 D N -0.182 120.213 120.400 -0.008 0.000 2.621 80 D HA 0.105 4.747 4.640 0.004 0.000 0.274 80 D C -2.101 174.229 176.300 0.050 0.000 1.215 80 D CA -1.881 52.127 54.000 0.015 0.000 0.810 80 D CB 1.132 41.945 40.800 0.021 0.000 1.248 80 D HN -0.146 nan 8.370 nan 0.000 0.517 81 P HA -0.136 nan 4.420 nan 0.000 0.218 81 P C 1.247 178.614 177.300 0.111 0.000 1.148 81 P CA 0.753 63.906 63.100 0.088 0.000 0.822 81 P CB 0.407 32.147 31.700 0.065 0.000 0.784 82 A N -0.123 122.742 122.820 0.075 0.000 1.933 82 A HA -0.149 4.173 4.320 0.004 0.000 0.218 82 A C 2.227 179.889 177.584 0.130 0.000 1.175 82 A CA 1.399 53.488 52.037 0.087 0.000 0.628 82 A CB -1.547 17.478 19.000 0.041 0.000 0.814 82 A HN 0.184 nan 8.150 nan 0.000 0.444 83 L N -0.371 120.913 121.223 0.101 0.000 2.056 83 L HA 0.034 4.376 4.340 0.004 0.000 0.207 83 L C 2.651 179.593 176.870 0.120 0.000 1.078 83 L CA 2.008 56.907 54.840 0.098 0.000 0.749 83 L CB -0.777 41.324 42.059 0.070 0.000 0.901 83 L HN 0.324 nan 8.230 nan 0.000 0.433 84 A N -1.294 121.607 122.820 0.136 0.000 1.902 84 A HA -0.301 4.021 4.320 0.004 0.000 0.217 84 A C 2.314 179.994 177.584 0.159 0.000 1.181 84 A CA 1.957 54.087 52.037 0.155 0.000 0.623 84 A CB -1.209 17.901 19.000 0.183 0.000 0.818 84 A HN 0.625 nan 8.150 nan 0.000 0.443 85 Y N 0.460 120.803 120.300 0.072 0.000 2.163 85 Y HA -0.187 4.366 4.550 0.005 0.000 0.288 85 Y C 2.421 178.355 175.900 0.057 0.000 1.136 85 Y CA 2.349 60.484 58.100 0.058 0.000 1.147 85 Y CB -0.213 38.272 38.460 0.042 0.000 0.987 85 Y HN 0.317 nan 8.280 nan 0.000 0.509 86 K N -0.455 120.074 120.400 0.215 0.000 1.991 86 K HA -0.178 4.144 4.320 0.004 0.000 0.212 86 K C 1.838 178.464 176.600 0.044 0.000 1.049 86 K CA 2.268 58.634 56.287 0.131 0.000 0.932 86 K CB -0.482 32.101 32.500 0.137 0.000 0.717 86 K HN 0.271 nan 8.250 nan 0.000 0.441 87 V N 1.670 121.620 119.914 0.060 0.000 2.488 87 V HA -0.160 3.962 4.120 0.004 0.000 0.246 87 V C 1.842 177.967 176.094 0.052 0.000 1.046 87 V CA 1.649 63.985 62.300 0.060 0.000 1.053 87 V CB -0.582 31.284 31.823 0.071 0.000 0.679 87 V HN 0.371 nan 8.190 nan 0.000 0.458 88 N N -0.307 118.411 118.700 0.029 0.000 2.148 88 N HA -0.062 4.680 4.740 0.004 0.000 0.186 88 N C 1.640 177.117 175.510 -0.055 0.000 1.031 88 N CA 1.405 54.466 53.050 0.018 0.000 0.848 88 N CB -0.399 38.109 38.487 0.034 0.000 1.005 88 N HN 0.320 nan 8.380 nan 0.000 0.427 89 M N 1.197 120.663 119.600 -0.222 0.000 2.073 89 M HA 0.058 4.540 4.480 0.004 0.000 0.259 89 M C 1.304 177.485 176.300 -0.198 0.000 1.079 89 M CA 1.467 56.560 55.300 -0.345 0.000 1.131 89 M CB -0.526 31.512 32.600 -0.936 0.000 1.316 89 M HN 0.010 nan 8.290 nan 0.000 0.415 90 N N 0.114 118.686 118.700 -0.214 0.000 2.166 90 N HA -0.065 4.678 4.740 0.004 0.000 0.186 90 N C 1.713 177.254 175.510 0.052 0.000 1.019 90 N CA 1.541 54.573 53.050 -0.029 0.000 0.856 90 N CB -0.851 37.638 38.487 0.004 0.000 0.993 90 N HN 0.588 nan 8.380 nan 0.000 0.426 91 G N 0.249 109.068 108.800 0.032 0.000 2.418 91 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 91 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 91 G C 1.595 176.500 174.900 0.007 0.000 1.158 91 G CA 1.281 46.414 45.100 0.055 0.000 0.771 91 G HN 0.262 nan 8.290 nan 0.000 0.545 92 T N -0.277 114.308 114.554 0.051 0.000 2.821 92 T HA -0.117 4.235 4.350 0.004 0.000 0.267 92 T C 1.951 176.573 174.700 -0.129 0.000 1.046 92 T CA 1.154 63.229 62.100 -0.042 0.000 1.139 92 T CB -0.278 68.639 68.868 0.082 0.000 0.871 92 T HN 0.350 nan 8.240 nan 0.000 0.454 93 Y N 2.392 122.612 120.300 -0.133 0.000 2.181 93 Y HA -0.133 4.420 4.550 0.005 0.000 0.288 93 Y C 2.040 177.861 175.900 -0.132 0.000 1.146 93 Y CA 1.244 59.269 58.100 -0.125 0.000 1.164 93 Y CB -0.668 37.758 38.460 -0.055 0.000 0.982 93 Y HN 0.270 nan 8.280 nan 0.000 0.515 94 N N -0.246 118.396 118.700 -0.097 0.000 2.120 94 N HA -0.211 4.531 4.740 0.004 0.000 0.188 94 N C 1.677 177.041 175.510 -0.242 0.000 1.024 94 N CA 1.288 54.253 53.050 -0.143 0.000 0.852 94 N CB -0.104 38.367 38.487 -0.027 0.000 1.003 94 N HN 0.248 nan 8.380 nan 0.000 0.424 95 I N 1.445 121.840 120.570 -0.292 0.000 2.226 95 I HA -0.211 3.961 4.170 0.004 0.000 0.245 95 I C 2.144 178.050 176.117 -0.351 0.000 1.100 95 I CA 1.222 62.317 61.300 -0.342 0.000 1.374 95 I CB -0.970 36.676 38.000 -0.590 0.000 1.057 95 I HN 0.226 nan 8.210 nan 0.000 0.413 96 L N -0.110 120.830 121.223 -0.471 0.000 2.056 96 L HA -0.180 4.162 4.340 0.004 0.000 0.207 96 L C 2.617 179.174 176.870 -0.522 0.000 1.078 96 L CA 1.181 55.646 54.840 -0.625 0.000 0.749 96 L CB -0.585 40.840 42.059 -1.057 0.000 0.901 96 L HN 0.203 nan 8.230 nan 0.000 0.433 97 E N 0.331 120.220 120.200 -0.519 0.000 2.051 97 E HA -0.193 4.159 4.350 0.004 0.000 0.192 97 E C 2.274 178.767 176.600 -0.179 0.000 0.991 97 E CA 1.441 57.662 56.400 -0.298 0.000 0.799 97 E CB -0.131 29.323 29.700 -0.411 0.000 0.748 97 E HN 0.439 nan 8.360 nan 0.000 0.449 98 A N 1.266 123.995 122.820 -0.152 0.000 1.902 98 A HA -0.088 4.234 4.320 0.004 0.000 0.217 98 A C 2.395 180.004 177.584 0.042 0.000 1.181 98 A CA 2.039 54.069 52.037 -0.010 0.000 0.623 98 A CB -0.520 18.482 19.000 0.003 0.000 0.818 98 A HN 0.269 nan 8.150 nan 0.000 0.443 99 A N -0.370 122.417 122.820 -0.055 0.000 1.898 99 A HA -0.143 4.179 4.320 0.004 0.000 0.216 99 A C 2.177 179.749 177.584 -0.019 0.000 1.181 99 A CA 1.859 53.878 52.037 -0.030 0.000 0.620 99 A CB -0.402 18.547 19.000 -0.084 0.000 0.819 99 A HN 0.440 nan 8.150 nan 0.000 0.442 100 K N -0.586 119.785 120.400 -0.048 0.000 2.057 100 K HA -0.166 4.156 4.320 0.004 0.000 0.206 100 K C 2.126 178.626 176.600 -0.166 0.000 1.050 100 K CA 1.442 57.680 56.287 -0.080 0.000 0.935 100 K CB -0.217 32.222 32.500 -0.102 0.000 0.715 100 K HN 0.499 nan 8.250 nan 0.000 0.439 101 Q N 0.167 119.846 119.800 -0.200 0.000 1.967 101 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 101 Q C 1.407 177.226 176.000 -0.302 0.000 0.985 101 Q CA 1.324 56.948 55.803 -0.299 0.000 0.839 101 Q CB -0.680 27.813 28.738 -0.409 0.000 0.906 101 Q HN 0.493 nan 8.270 nan 0.000 0.423 102 H N 0.559 119.585 119.070 -0.073 0.000 2.174 102 H HA 0.164 4.722 4.556 0.003 0.000 0.336 102 H C 0.474 175.774 175.328 -0.045 0.000 1.810 102 H CA 0.150 56.166 56.048 -0.053 0.000 1.416 102 H CB 0.323 30.058 29.762 -0.046 0.000 1.688 102 H HN 0.032 nan 8.280 nan 0.000 0.576 103 R N 0.525 121.100 120.500 0.125 0.000 4.141 103 R HA 0.237 4.579 4.340 0.004 0.000 0.281 103 R C -0.658 175.665 176.300 0.038 0.000 1.608 103 R CA -0.212 55.919 56.100 0.052 0.000 1.426 103 R CB -0.025 30.297 30.300 0.037 0.000 1.432 103 R HN 0.094 nan 8.270 nan 0.000 0.708 104 V N 2.227 122.164 119.914 0.039 0.000 2.432 104 V HA 0.024 4.146 4.120 0.004 0.000 0.271 104 V C 1.282 177.383 176.094 0.011 0.000 1.046 104 V CA -0.160 62.151 62.300 0.018 0.000 0.945 104 V CB 1.166 32.993 31.823 0.007 0.000 0.992 104 V HN 0.588 nan 8.190 nan 0.000 0.471 105 E N 3.548 123.750 120.200 0.004 0.000 2.472 105 E HA 0.217 4.569 4.350 0.004 0.000 0.196 105 E C 0.058 176.646 176.600 -0.019 0.000 1.033 105 E CA -0.015 56.383 56.400 -0.004 0.000 0.886 105 E CB 0.598 30.289 29.700 -0.015 0.000 0.944 105 E HN 0.607 nan 8.360 nan 0.000 0.492 106 K N 0.684 121.071 120.400 -0.021 0.000 2.557 106 K HA 0.423 4.745 4.320 0.004 0.000 0.257 106 K C -1.867 174.692 176.600 -0.068 0.000 0.933 106 K CA -0.593 55.667 56.287 -0.044 0.000 0.820 106 K CB 3.051 35.523 32.500 -0.046 0.000 1.330 106 K HN -0.130 nan 8.250 nan 0.000 0.432 107 V N 2.738 122.589 119.914 -0.105 0.000 2.623 107 V HA 0.396 4.518 4.120 0.004 0.000 0.304 107 V C -0.883 175.097 176.094 -0.189 0.000 1.054 107 V CA -0.889 61.322 62.300 -0.148 0.000 0.882 107 V CB 2.026 33.782 31.823 -0.111 0.000 1.002 107 V HN 0.473 nan 8.190 nan 0.000 0.424 108 V N 6.327 126.062 119.914 -0.298 0.000 2.448 108 V HA 0.565 4.687 4.120 0.004 0.000 0.295 108 V C -0.321 175.700 176.094 -0.121 0.000 1.025 108 V CA -0.402 61.732 62.300 -0.278 0.000 0.859 108 V CB 1.810 33.314 31.823 -0.533 0.000 0.988 108 V HN 0.690 nan 8.190 nan 0.000 0.431 109 I N 7.148 127.673 120.570 -0.076 0.000 2.406 109 I HA 0.411 4.583 4.170 0.004 0.000 0.290 109 I C -2.391 173.684 176.117 -0.070 0.000 0.999 109 I CA -2.034 59.253 61.300 -0.022 0.000 1.124 109 I CB 2.918 40.921 38.000 0.005 0.000 1.289 109 I HN 0.421 nan 8.210 nan 0.000 0.441 110 P HA 0.140 nan 4.420 nan 0.000 0.280 110 P C -0.273 176.984 177.300 -0.072 0.000 1.386 110 P CA 0.012 63.060 63.100 -0.087 0.000 0.899 110 P CB 1.383 33.155 31.700 0.121 0.000 1.098 111 S N 2.865 118.477 115.700 -0.146 0.000 2.546 111 S HA 0.537 5.009 4.470 0.004 0.000 0.265 111 S C 0.159 174.683 174.600 -0.126 0.000 1.190 111 S CA 0.136 58.244 58.200 -0.153 0.000 1.014 111 S CB 0.394 63.482 63.200 -0.187 0.000 1.087 111 S HN 0.582 nan 8.310 nan 0.000 0.525 112 T N -1.051 113.374 114.554 -0.215 0.000 2.802 112 T HA 0.354 4.706 4.350 0.004 0.000 0.311 112 T C 0.848 175.309 174.700 -0.398 0.000 1.405 112 T CA -0.210 61.772 62.100 -0.198 0.000 1.016 112 T CB 0.468 69.276 68.868 -0.100 0.000 1.352 112 T HN 0.582 nan 8.240 nan 0.000 0.498 113 I N 0.354 120.689 120.570 -0.392 0.000 3.083 113 I HA 0.269 4.441 4.170 0.004 0.000 0.273 113 I C 1.978 177.565 176.117 -0.883 0.000 1.297 113 I CA 1.071 62.084 61.300 -0.478 0.000 1.452 113 I CB -0.651 37.183 38.000 -0.277 0.000 1.078 113 I HN 0.638 nan 8.210 nan 0.000 0.484 114 G N 1.969 110.286 108.800 -0.806 0.000 2.559 114 G HA2 -0.117 3.845 3.960 0.004 0.000 0.216 114 G HA3 -0.117 3.845 3.960 0.004 0.000 0.216 114 G C 1.573 176.301 174.900 -0.286 0.000 1.126 114 G CA 0.934 45.733 45.100 -0.502 0.000 0.778 114 G HN 0.509 nan 8.290 nan 0.000 0.543 115 V N -2.952 116.640 119.914 -0.536 0.000 3.380 115 V HA 0.341 4.463 4.120 0.004 0.000 0.268 115 V C 0.778 176.677 176.094 -0.326 0.000 1.168 115 V CA -0.286 61.745 62.300 -0.448 0.000 1.156 115 V CB -1.016 30.468 31.823 -0.565 0.000 0.785 115 V HN 0.004 nan 8.190 nan 0.000 0.487 116 F N 1.287 121.222 119.950 -0.025 0.000 2.380 116 F HA 0.849 5.377 4.527 0.001 0.000 0.321 116 F C 0.982 176.907 175.800 0.208 0.000 1.103 116 F CA -0.396 57.644 58.000 0.066 0.000 1.067 116 F CB 0.853 39.879 39.000 0.044 0.000 1.265 116 F HN 0.169 nan 8.300 nan 0.000 0.517 117 G N 0.025 109.062 108.800 0.395 0.000 2.949 117 G HA2 0.485 4.447 3.960 0.004 0.000 0.285 117 G HA3 0.485 4.447 3.960 0.004 0.000 0.285 117 G C -2.561 172.471 174.900 0.219 0.000 1.395 117 G CA -1.377 43.898 45.100 0.291 0.000 0.901 117 G HN 0.285 nan 8.290 nan 0.000 0.519 118 P HA -0.060 nan 4.420 nan 0.000 0.217 118 P C 1.172 178.520 177.300 0.080 0.000 1.148 118 P CA 1.244 64.404 63.100 0.100 0.000 0.828 118 P CB 0.301 32.044 31.700 0.072 0.000 0.783 119 E N -1.678 118.571 120.200 0.082 0.000 2.347 119 E HA -0.022 4.330 4.350 0.004 0.000 0.196 119 E C 0.349 176.978 176.600 0.050 0.000 1.008 119 E CA 0.600 57.036 56.400 0.060 0.000 0.852 119 E CB -0.888 28.848 29.700 0.060 0.000 0.783 119 E HN 0.194 nan 8.360 nan 0.000 0.505 120 T N 3.290 117.883 114.554 0.066 0.000 2.834 120 T HA 0.130 4.482 4.350 0.004 0.000 0.298 120 T C -2.344 172.331 174.700 -0.041 0.000 0.966 120 T CA -1.254 60.850 62.100 0.006 0.000 1.141 120 T CB 0.666 69.533 68.868 -0.002 0.000 0.905 120 T HN -0.103 nan 8.240 nan 0.000 0.535 121 P HA 0.042 nan 4.420 nan 0.000 0.264 121 P C 0.764 178.016 177.300 -0.079 0.000 1.179 121 P CA -0.198 62.866 63.100 -0.060 0.000 0.763 121 P CB 0.557 32.218 31.700 -0.065 0.000 0.806 122 K N 1.094 121.473 120.400 -0.036 0.000 2.305 122 K HA 0.098 4.420 4.320 0.004 0.000 0.199 122 K C 0.241 176.826 176.600 -0.025 0.000 1.047 122 K CA 1.080 57.355 56.287 -0.020 0.000 0.976 122 K CB -0.126 32.380 32.500 0.010 0.000 0.765 122 K HN 0.504 nan 8.250 nan 0.000 0.474 123 N N 1.077 119.761 118.700 -0.028 0.000 2.284 123 N HA 0.131 4.873 4.740 0.004 0.000 0.300 123 N C -0.619 174.874 175.510 -0.028 0.000 1.047 123 N CA -0.404 52.636 53.050 -0.016 0.000 0.821 123 N CB 1.789 40.277 38.487 0.001 0.000 1.337 123 N HN -0.147 nan 8.380 nan 0.000 0.482 124 K N -0.409 119.981 120.400 -0.017 0.000 3.156 124 K HA -0.148 4.174 4.320 0.004 0.000 0.266 124 K C -0.494 176.081 176.600 -0.042 0.000 0.966 124 K CA 0.195 56.474 56.287 -0.015 0.000 0.719 124 K CB -1.460 31.040 32.500 0.000 0.000 1.333 124 K HN 0.335 nan 8.250 nan 0.000 0.468 125 V N 1.572 121.431 119.914 -0.091 0.000 2.529 125 V HA 0.067 4.189 4.120 0.004 0.000 0.292 125 V C -0.858 175.180 176.094 -0.094 0.000 1.028 125 V CA -0.847 61.364 62.300 -0.149 0.000 1.074 125 V CB 0.112 31.725 31.823 -0.350 0.000 0.958 125 V HN 0.221 nan 8.190 nan 0.000 0.481 126 P HA 0.249 nan 4.420 nan 0.000 0.278 126 P C 0.605 177.917 177.300 0.019 0.000 1.266 126 P CA -0.435 62.660 63.100 -0.008 0.000 0.807 126 P CB 1.174 32.873 31.700 -0.002 0.000 1.094 127 S N -0.147 115.581 115.700 0.047 0.000 2.368 127 S HA -0.019 4.453 4.470 0.004 0.000 0.225 127 S C 1.221 175.863 174.600 0.071 0.000 1.030 127 S CA 0.878 59.123 58.200 0.075 0.000 0.999 127 S CB -0.375 62.836 63.200 0.018 0.000 0.844 127 S HN 0.407 nan 8.310 nan 0.000 0.459 128 I N 2.613 123.203 120.570 0.033 0.000 2.308 128 I HA 0.353 4.525 4.170 0.004 0.000 0.293 128 I C 0.504 176.646 176.117 0.042 0.000 1.078 128 I CA 0.547 61.865 61.300 0.031 0.000 1.292 128 I CB -0.215 37.791 38.000 0.011 0.000 1.423 128 I HN 0.113 nan 8.210 nan 0.000 0.493 129 T N 6.338 120.936 114.554 0.073 0.000 2.637 129 T HA 0.549 4.901 4.350 0.004 0.000 0.303 129 T C -0.489 174.266 174.700 0.093 0.000 1.288 129 T CA -0.553 61.584 62.100 0.061 0.000 1.040 129 T CB 0.906 69.786 68.868 0.021 0.000 1.644 129 T HN 0.225 nan 8.240 nan 0.000 0.480 130 I N 2.826 123.447 120.570 0.084 0.000 2.471 130 I HA 0.293 4.465 4.170 0.004 0.000 0.286 130 I C 0.418 176.645 176.117 0.184 0.000 1.079 130 I CA 0.018 61.379 61.300 0.101 0.000 1.398 130 I CB 1.190 39.235 38.000 0.075 0.000 1.403 130 I HN 0.698 nan 8.210 nan 0.000 0.530 131 T N 3.523 118.166 114.554 0.149 0.000 3.141 131 T HA 0.356 4.708 4.350 0.004 0.000 0.377 131 T C -0.179 174.580 174.700 0.097 0.000 1.258 131 T CA -0.870 61.321 62.100 0.152 0.000 1.263 131 T CB 0.327 69.237 68.868 0.070 0.000 1.066 131 T HN 0.645 nan 8.240 nan 0.000 0.546 132 R N 3.384 123.958 120.500 0.123 0.000 2.724 132 R HA 0.318 4.661 4.340 0.004 0.000 0.284 132 R C -2.594 173.780 176.300 0.122 0.000 1.481 132 R CA -2.018 54.141 56.100 0.098 0.000 1.652 132 R CB 0.849 31.201 30.300 0.088 0.000 1.175 132 R HN 0.434 nan 8.270 nan 0.000 0.613 133 P HA -0.008 nan 4.420 nan 0.000 0.267 133 P C -0.373 177.015 177.300 0.148 0.000 1.200 133 P CA -0.030 63.162 63.100 0.154 0.000 0.772 133 P CB 0.912 32.670 31.700 0.097 0.000 0.855 134 R N 0.318 120.928 120.500 0.182 0.000 2.472 134 R HA 0.172 4.514 4.340 0.004 0.000 0.279 134 R C 0.657 177.047 176.300 0.149 0.000 0.953 134 R CA 0.252 56.435 56.100 0.139 0.000 1.088 134 R CB -0.277 30.091 30.300 0.113 0.000 1.197 134 R HN 0.595 nan 8.270 nan 0.000 0.536 135 T N -2.968 111.707 114.554 0.203 0.000 2.912 135 T HA 0.278 4.630 4.350 0.004 0.000 0.288 135 T C 1.099 175.926 174.700 0.212 0.000 1.030 135 T CA -0.749 61.485 62.100 0.224 0.000 1.020 135 T CB 1.947 71.014 68.868 0.331 0.000 1.056 135 T HN -0.157 nan 8.240 nan 0.000 0.480 136 M N 1.700 121.421 119.600 0.202 0.000 2.108 136 M HA -0.040 4.442 4.480 0.004 0.000 0.261 136 M C 1.801 178.235 176.300 0.224 0.000 1.066 136 M CA 1.720 57.136 55.300 0.194 0.000 1.107 136 M CB -1.292 31.419 32.600 0.185 0.000 1.356 136 M HN 0.841 nan 8.290 nan 0.000 0.406 137 Y N 0.263 120.641 120.300 0.131 0.000 2.081 137 Y HA -0.117 4.434 4.550 0.001 0.000 0.280 137 Y C 2.093 178.049 175.900 0.093 0.000 1.163 137 Y CA 2.254 60.423 58.100 0.115 0.000 1.135 137 Y CB -1.140 37.410 38.460 0.149 0.000 0.970 137 Y HN 0.281 nan 8.280 nan 0.000 0.498 138 G N -0.404 108.441 108.800 0.075 0.000 2.440 138 G HA2 -0.235 3.727 3.960 0.004 0.000 0.218 138 G HA3 -0.235 3.727 3.960 0.004 0.000 0.218 138 G C 1.718 176.568 174.900 -0.083 0.000 1.154 138 G CA 1.461 46.514 45.100 -0.077 0.000 0.767 138 G HN 0.403 nan 8.290 nan 0.000 0.552 139 V N 1.745 121.669 119.914 0.016 0.000 2.295 139 V HA -0.212 3.910 4.120 0.004 0.000 0.246 139 V C 3.373 179.456 176.094 -0.018 0.000 1.049 139 V CA 2.527 64.841 62.300 0.023 0.000 1.024 139 V CB -1.101 30.773 31.823 0.085 0.000 0.648 139 V HN 0.670 nan 8.190 nan 0.000 0.447 140 T N -2.246 112.292 114.554 -0.027 0.000 2.833 140 T HA -0.192 4.160 4.350 0.004 0.000 0.269 140 T C 1.877 176.499 174.700 -0.129 0.000 1.054 140 T CA 1.053 63.111 62.100 -0.071 0.000 1.135 140 T CB -0.227 68.607 68.868 -0.057 0.000 0.869 140 T HN 0.276 nan 8.240 nan 0.000 0.466 141 K N 0.549 120.812 120.400 -0.228 0.000 2.116 141 K HA 0.207 4.529 4.320 0.004 0.000 0.203 141 K C 2.177 178.658 176.600 -0.198 0.000 1.052 141 K CA 0.571 56.694 56.287 -0.273 0.000 0.952 141 K CB -0.582 31.618 32.500 -0.500 0.000 0.729 141 K HN 0.387 nan 8.250 nan 0.000 0.446 142 I N 1.372 121.839 120.570 -0.172 0.000 2.439 142 I HA -0.126 4.046 4.170 0.004 0.000 0.251 142 I C 1.916 177.988 176.117 -0.074 0.000 1.139 142 I CA 0.877 62.099 61.300 -0.130 0.000 1.438 142 I CB -0.313 37.624 38.000 -0.105 0.000 1.085 142 I HN 0.056 nan 8.210 nan 0.000 0.427 143 A N 0.434 123.219 122.820 -0.058 0.000 1.930 143 A HA -0.054 4.268 4.320 0.004 0.000 0.217 143 A C 2.503 180.079 177.584 -0.013 0.000 1.175 143 A CA 1.624 53.646 52.037 -0.024 0.000 0.627 143 A CB -1.194 17.793 19.000 -0.022 0.000 0.815 143 A HN 0.494 nan 8.150 nan 0.000 0.443 144 A N -0.096 122.701 122.820 -0.039 0.000 1.902 144 A HA -0.185 4.137 4.320 0.004 0.000 0.217 144 A C 1.925 179.498 177.584 -0.017 0.000 1.181 144 A CA 1.663 53.686 52.037 -0.024 0.000 0.623 144 A CB -0.548 18.429 19.000 -0.040 0.000 0.818 144 A HN 0.629 nan 8.150 nan 0.000 0.443 145 E N -0.259 119.914 120.200 -0.046 0.000 2.077 145 E HA -0.151 4.202 4.350 0.004 0.000 0.193 145 E C 1.965 178.569 176.600 0.007 0.000 0.989 145 E CA 1.193 57.568 56.400 -0.042 0.000 0.800 145 E CB -0.276 29.375 29.700 -0.083 0.000 0.746 145 E HN 0.638 nan 8.360 nan 0.000 0.452 146 L N 0.273 121.508 121.223 0.020 0.000 2.072 146 L HA -0.167 4.175 4.340 0.004 0.000 0.205 146 L C 2.336 179.295 176.870 0.148 0.000 1.079 146 L CA 0.327 55.205 54.840 0.063 0.000 0.752 146 L CB -0.238 41.841 42.059 0.033 0.000 0.906 146 L HN 0.169 nan 8.230 nan 0.000 0.436 147 L N 0.188 121.502 121.223 0.152 0.000 2.093 147 L HA -0.069 4.273 4.340 0.004 0.000 0.208 147 L C 2.543 179.613 176.870 0.333 0.000 1.085 147 L CA 1.920 56.931 54.840 0.285 0.000 0.755 147 L CB -1.660 40.519 42.059 0.200 0.000 0.904 147 L HN 0.182 nan 8.230 nan 0.000 0.435 148 G N -1.530 107.363 108.800 0.155 0.000 2.453 148 G HA2 -0.362 3.600 3.960 0.004 0.000 0.215 148 G HA3 -0.362 3.600 3.960 0.004 0.000 0.215 148 G C 1.520 176.543 174.900 0.205 0.000 1.201 148 G CA 0.850 46.024 45.100 0.124 0.000 0.784 148 G HN 0.371 nan 8.290 nan 0.000 0.545 149 Q N -0.572 119.330 119.800 0.170 0.000 2.135 149 Q HA -0.154 4.188 4.340 0.004 0.000 0.204 149 Q C 2.125 178.272 176.000 0.245 0.000 0.981 149 Q CA 1.551 57.466 55.803 0.187 0.000 0.856 149 Q CB -0.609 28.201 28.738 0.120 0.000 0.902 149 Q HN 0.595 nan 8.270 nan 0.000 0.425 150 Y N -0.645 119.746 120.300 0.151 0.000 2.114 150 Y HA -0.263 4.290 4.550 0.005 0.000 0.284 150 Y C 1.603 177.545 175.900 0.069 0.000 1.143 150 Y CA 1.865 60.018 58.100 0.088 0.000 1.135 150 Y CB -0.653 37.870 38.460 0.104 0.000 0.980 150 Y HN 0.181 nan 8.280 nan 0.000 0.499 151 Y N -1.104 119.198 120.300 0.003 0.000 2.256 151 Y HA -0.293 4.259 4.550 0.003 0.000 0.288 151 Y C 2.425 178.306 175.900 -0.033 0.000 1.155 151 Y CA 1.933 60.042 58.100 0.015 0.000 1.203 151 Y CB -1.125 37.446 38.460 0.186 0.000 0.980 151 Y HN 0.399 nan 8.280 nan 0.000 0.530 152 Y N 0.874 121.202 120.300 0.046 0.000 2.153 152 Y HA -0.154 4.398 4.550 0.003 0.000 0.289 152 Y C 2.030 177.866 175.900 -0.106 0.000 1.127 152 Y CA 1.823 59.918 58.100 -0.009 0.000 1.131 152 Y CB -0.458 38.005 38.460 0.005 0.000 0.995 152 Y HN 0.136 nan 8.280 nan 0.000 0.505 153 E N -0.243 119.728 120.200 -0.381 0.000 2.204 153 E HA -0.175 4.177 4.350 0.004 0.000 0.194 153 E C 1.865 178.137 176.600 -0.547 0.000 0.989 153 E CA 1.181 57.292 56.400 -0.481 0.000 0.824 153 E CB -0.007 29.576 29.700 -0.195 0.000 0.756 153 E HN 0.249 nan 8.360 nan 0.000 0.477 154 K N 0.242 120.191 120.400 -0.752 0.000 2.078 154 K HA -0.002 4.320 4.320 0.004 0.000 0.203 154 K C 1.149 177.212 176.600 -0.895 0.000 1.043 154 K CA 1.018 56.688 56.287 -1.029 0.000 0.960 154 K CB 0.064 31.439 32.500 -1.876 0.000 0.761 154 K HN -0.021 nan 8.250 nan 0.000 0.448 155 F N -0.733 118.980 119.950 -0.395 0.000 2.704 155 F HA 0.368 4.896 4.527 0.003 0.000 0.304 155 F C 1.254 176.941 175.800 -0.188 0.000 1.094 155 F CA 0.117 57.963 58.000 -0.257 0.000 1.275 155 F CB 0.769 39.635 39.000 -0.225 0.000 1.073 155 F HN 0.277 nan 8.300 nan 0.000 0.586 156 G N 1.095 109.827 108.800 -0.114 0.000 2.159 156 G HA2 -0.290 3.672 3.960 0.004 0.000 0.256 156 G HA3 -0.290 3.672 3.960 0.004 0.000 0.256 156 G C 0.239 175.190 174.900 0.086 0.000 0.977 156 G CA -0.169 44.860 45.100 -0.118 0.000 0.652 156 G HN 0.301 nan 8.290 nan 0.000 0.531 157 L N 1.485 122.808 121.223 0.165 0.000 2.477 157 L HA 0.184 4.526 4.340 0.004 0.000 0.272 157 L C 0.211 177.229 176.870 0.247 0.000 1.157 157 L CA -0.113 54.841 54.840 0.191 0.000 0.889 157 L CB 0.531 42.736 42.059 0.242 0.000 1.158 157 L HN 0.143 nan 8.230 nan 0.000 0.473 158 D N 4.878 125.373 120.400 0.159 0.000 2.489 158 D HA 0.086 4.728 4.640 0.004 0.000 0.237 158 D C -0.589 175.712 176.300 0.001 0.000 1.212 158 D CA -0.033 54.022 54.000 0.092 0.000 1.058 158 D CB 0.220 41.027 40.800 0.012 0.000 1.098 158 D HN 0.086 nan 8.370 nan 0.000 0.509 159 V N 4.784 124.708 119.914 0.017 0.000 2.427 159 V HA 0.485 4.607 4.120 0.004 0.000 0.286 159 V C 0.534 176.572 176.094 -0.093 0.000 1.034 159 V CA -0.650 61.631 62.300 -0.032 0.000 0.893 159 V CB 1.598 33.435 31.823 0.023 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.452 160 R N 2.903 123.336 120.500 -0.112 0.000 2.795 160 R HA 0.853 5.196 4.340 0.004 0.000 0.275 160 R C -0.882 175.356 176.300 -0.103 0.000 0.981 160 R CA -0.618 55.414 56.100 -0.114 0.000 0.917 160 R CB 2.390 32.592 30.300 -0.162 0.000 1.202 160 R HN 0.835 nan 8.270 nan 0.000 0.469 161 S N 1.624 117.290 115.700 -0.057 0.000 2.570 161 S HA 0.684 5.157 4.470 0.004 0.000 0.270 161 S C -0.923 173.673 174.600 -0.007 0.000 1.149 161 S CA -1.066 57.087 58.200 -0.078 0.000 0.837 161 S CB 1.487 64.637 63.200 -0.083 0.000 1.124 161 S HN 0.649 nan 8.310 nan 0.000 0.465 162 L N -0.884 120.268 121.223 -0.117 0.000 2.359 162 L HA 0.782 5.124 4.340 0.004 0.000 0.256 162 L C -1.126 175.621 176.870 -0.206 0.000 1.026 162 L CA -1.294 53.499 54.840 -0.078 0.000 0.828 162 L CB 2.017 43.978 42.059 -0.163 0.000 1.406 162 L HN 0.739 nan 8.230 nan 0.000 0.413 163 R N 1.635 122.052 120.500 -0.139 0.000 2.233 163 R HA 0.442 4.784 4.340 0.004 0.000 0.334 163 R C -1.463 174.795 176.300 -0.069 0.000 1.037 163 R CA -0.554 55.463 56.100 -0.139 0.000 0.920 163 R CB 0.692 30.922 30.300 -0.117 0.000 1.137 163 R HN 0.442 nan 8.270 nan 0.000 0.492 164 Y N 4.236 124.501 120.300 -0.059 0.000 2.346 164 Y HA 0.140 4.692 4.550 0.003 0.000 0.330 164 Y C -1.485 174.383 175.900 -0.052 0.000 1.178 164 Y CA -1.834 56.240 58.100 -0.042 0.000 1.331 164 Y CB 0.293 38.737 38.460 -0.026 0.000 1.253 164 Y HN 0.455 nan 8.280 nan 0.000 0.529 165 P HA 0.224 nan 4.420 nan 0.000 0.341 165 P C -0.250 177.085 177.300 0.059 0.000 1.297 165 P CA -0.513 62.626 63.100 0.066 0.000 0.761 165 P CB 0.760 32.496 31.700 0.059 0.000 1.574 166 G N 0.080 108.920 108.800 0.068 0.000 2.398 166 G HA2 0.381 4.343 3.960 0.004 0.000 0.246 166 G HA3 0.381 4.343 3.960 0.004 0.000 0.246 166 G C -0.139 174.792 174.900 0.052 0.000 1.289 166 G CA -0.209 44.943 45.100 0.087 0.000 0.869 166 G HN 0.250 nan 8.290 nan 0.000 0.543 167 I N 2.822 123.398 120.570 0.011 0.000 2.354 167 I HA 0.327 4.499 4.170 0.004 0.000 0.292 167 I C 0.307 176.451 176.117 0.046 0.000 0.989 167 I CA -0.836 60.444 61.300 -0.035 0.000 1.188 167 I CB 1.354 39.230 38.000 -0.207 0.000 1.342 167 I HN 0.285 nan 8.210 nan 0.000 0.457 168 I N 5.855 126.511 120.570 0.144 0.000 2.385 168 I HA 0.443 4.615 4.170 0.004 0.000 0.294 168 I C 0.373 176.613 176.117 0.204 0.000 0.988 168 I CA -0.031 61.404 61.300 0.226 0.000 1.265 168 I CB 1.615 39.823 38.000 0.346 0.000 1.388 168 I HN 0.734 nan 8.210 nan 0.000 0.480 169 S N 4.040 119.823 115.700 0.138 0.000 2.588 169 S HA 0.412 4.884 4.470 0.004 0.000 0.269 169 S C -0.413 174.231 174.600 0.072 0.000 1.157 169 S CA -0.713 57.483 58.200 -0.007 0.000 0.824 169 S CB 1.267 64.340 63.200 -0.212 0.000 1.126 169 S HN 0.691 nan 8.310 nan 0.000 0.464 170 Y N -0.522 119.753 120.300 -0.041 0.000 2.467 170 Y HA 0.547 5.099 4.550 0.004 0.000 0.259 170 Y C 1.690 177.565 175.900 -0.041 0.000 1.084 170 Y CA -0.311 57.775 58.100 -0.024 0.000 1.275 170 Y CB -0.343 38.074 38.460 -0.072 0.000 1.208 170 Y HN 0.415 nan 8.280 nan 0.000 0.511 171 K N 2.144 122.184 120.400 -0.599 0.000 1.991 171 K HA 0.015 4.337 4.320 0.004 0.000 0.212 171 K C 0.914 177.436 176.600 -0.131 0.000 1.049 171 K CA 1.254 57.320 56.287 -0.370 0.000 0.932 171 K CB -0.718 31.495 32.500 -0.479 0.000 0.717 171 K HN 0.391 nan 8.250 nan 0.000 0.441 172 A N 2.124 124.871 122.820 -0.123 0.000 2.304 172 A HA 0.221 4.543 4.320 0.004 0.000 0.301 172 A C -0.076 177.524 177.584 0.028 0.000 1.132 172 A CA -0.512 51.498 52.037 -0.046 0.000 0.819 172 A CB 0.589 19.547 19.000 -0.070 0.000 1.094 172 A HN 0.125 nan 8.150 nan 0.000 0.492 173 E N 2.223 122.452 120.200 0.047 0.000 2.383 173 E HA 0.220 4.572 4.350 0.004 0.000 0.264 173 E C -2.033 174.570 176.600 0.005 0.000 1.050 173 E CA -1.194 55.242 56.400 0.059 0.000 0.896 173 E CB 0.275 29.999 29.700 0.040 0.000 0.982 173 E HN 0.517 nan 8.360 nan 0.000 0.424 174 P HA 0.009 nan 4.420 nan 0.000 0.272 174 P C -0.048 177.251 177.300 -0.001 0.000 1.230 174 P CA 0.003 63.095 63.100 -0.012 0.000 0.788 174 P CB 0.452 32.133 31.700 -0.032 0.000 0.949 175 T N -3.200 111.369 114.554 0.025 0.000 3.415 175 T HA 0.507 4.859 4.350 0.004 0.000 0.282 175 T C 0.699 175.420 174.700 0.034 0.000 1.007 175 T CA 0.055 62.169 62.100 0.023 0.000 0.958 175 T CB -0.701 68.176 68.868 0.015 0.000 1.171 175 T HN 0.594 nan 8.240 nan 0.000 0.500 176 A N -0.103 122.749 122.820 0.054 0.000 2.826 176 A HA 0.012 4.334 4.320 0.004 0.000 0.274 176 A C 1.092 178.683 177.584 0.013 0.000 1.443 176 A CA 0.691 52.744 52.037 0.026 0.000 0.833 176 A CB -2.166 16.823 19.000 -0.019 0.000 1.023 176 A HN 1.422 nan 8.150 nan 0.000 0.600 177 G N -1.999 106.850 108.800 0.083 0.000 2.634 177 G HA2 0.412 4.374 3.960 0.004 0.000 0.255 177 G HA3 0.412 4.374 3.960 0.004 0.000 0.255 177 G C 0.990 175.992 174.900 0.170 0.000 1.205 177 G CA 0.566 45.717 45.100 0.085 0.000 0.884 177 G HN 0.718 nan 8.290 nan 0.000 0.549 178 T N 0.003 114.649 114.554 0.153 0.000 2.737 178 T HA -0.188 4.165 4.350 0.004 0.000 0.269 178 T C 2.503 177.445 174.700 0.405 0.000 1.040 178 T CA 2.175 64.409 62.100 0.223 0.000 1.142 178 T CB -0.306 68.664 68.868 0.170 0.000 0.861 178 T HN 0.750 nan 8.240 nan 0.000 0.456 179 T N -1.021 113.751 114.554 0.364 0.000 3.069 179 T HA 0.125 4.477 4.350 0.004 0.000 0.252 179 T C 1.013 175.862 174.700 0.249 0.000 1.053 179 T CA -0.089 62.227 62.100 0.360 0.000 0.964 179 T CB 0.025 69.062 68.868 0.282 0.000 1.005 179 T HN 0.049 nan 8.240 nan 0.000 0.532 180 D N 1.568 122.143 120.400 0.290 0.000 2.378 180 D HA -0.029 4.613 4.640 0.004 0.000 0.222 180 D C 1.457 177.890 176.300 0.222 0.000 0.980 180 D CA 0.564 54.699 54.000 0.225 0.000 0.907 180 D CB -0.320 40.614 40.800 0.224 0.000 0.899 180 D HN 0.779 nan 8.370 nan 0.000 0.527 181 Y N 0.143 120.558 120.300 0.191 0.000 2.274 181 Y HA -0.018 4.535 4.550 0.004 0.000 0.290 181 Y C 2.060 178.000 175.900 0.065 0.000 1.145 181 Y CA 1.061 59.182 58.100 0.035 0.000 1.203 181 Y CB -0.573 37.696 38.460 -0.318 0.000 0.984 181 Y HN -0.080 nan 8.280 nan 0.000 0.533 182 A N 0.289 122.565 122.820 -0.908 0.000 2.172 182 A HA 0.033 4.356 4.320 0.004 0.000 0.216 182 A C 1.989 179.593 177.584 0.033 0.000 1.154 182 A CA 1.599 53.279 52.037 -0.595 0.000 0.701 182 A CB -0.831 17.986 19.000 -0.305 0.000 0.789 182 A HN 0.421 nan 8.150 nan 0.000 0.465 183 V N -1.109 118.860 119.914 0.091 0.000 2.806 183 V HA -0.071 4.051 4.120 0.004 0.000 0.239 183 V C 2.116 178.389 176.094 0.298 0.000 1.113 183 V CA 1.122 63.598 62.300 0.292 0.000 1.137 183 V CB -0.539 31.404 31.823 0.201 0.000 0.865 183 V HN 0.544 nan 8.190 nan 0.000 0.482 184 E N 0.449 120.710 120.200 0.102 0.000 2.085 184 E HA -0.266 4.087 4.350 0.004 0.000 0.194 184 E C 2.165 178.729 176.600 -0.061 0.000 0.994 184 E CA 1.822 58.256 56.400 0.056 0.000 0.801 184 E CB -0.225 29.572 29.700 0.163 0.000 0.743 184 E HN 0.549 nan 8.360 nan 0.000 0.453 185 I N 0.471 120.732 120.570 -0.515 0.000 2.300 185 I HA -0.317 3.855 4.170 0.004 0.000 0.252 185 I C 1.723 177.634 176.117 -0.343 0.000 1.119 185 I CA 1.274 62.136 61.300 -0.730 0.000 1.384 185 I CB 0.004 37.670 38.000 -0.557 0.000 1.062 185 I HN 0.015 nan 8.210 nan 0.000 0.426 186 F N -0.350 119.566 119.950 -0.056 0.000 2.206 186 F HA -0.185 4.344 4.527 0.003 0.000 0.298 186 F C 2.088 177.875 175.800 -0.021 0.000 1.090 186 F CA 1.292 59.248 58.000 -0.074 0.000 1.323 186 F CB -0.862 38.126 39.000 -0.021 0.000 1.028 186 F HN 0.051 nan 8.300 nan 0.000 0.492 187 Y N -1.400 118.974 120.300 0.122 0.000 2.145 187 Y HA -0.265 4.288 4.550 0.004 0.000 0.286 187 Y C 2.319 178.192 175.900 -0.045 0.000 1.145 187 Y CA 1.352 59.477 58.100 0.042 0.000 1.148 187 Y CB -1.271 37.219 38.460 0.050 0.000 0.981 187 Y HN 0.029 nan 8.280 nan 0.000 0.507 188 Y N -1.142 119.232 120.300 0.123 0.000 2.200 188 Y HA -0.140 4.413 4.550 0.004 0.000 0.290 188 Y C 2.510 178.371 175.900 -0.065 0.000 1.137 188 Y CA 0.885 59.059 58.100 0.124 0.000 1.163 188 Y CB -0.963 37.684 38.460 0.312 0.000 0.988 188 Y HN 0.069 nan 8.280 nan 0.000 0.518 189 A N -0.266 122.336 122.820 -0.364 0.000 1.858 189 A HA -0.164 4.158 4.320 0.004 0.000 0.216 189 A C 2.328 179.716 177.584 -0.326 0.000 1.190 189 A CA 2.062 53.558 52.037 -0.901 0.000 0.617 189 A CB -1.256 16.962 19.000 -1.303 0.000 0.827 189 A HN 0.230 nan 8.150 nan 0.000 0.443 190 V N 0.238 120.034 119.914 -0.196 0.000 2.688 190 V HA -0.168 3.954 4.120 0.004 0.000 0.256 190 V C 1.754 177.802 176.094 -0.077 0.000 1.084 190 V CA 1.940 64.168 62.300 -0.119 0.000 1.103 190 V CB -0.579 31.175 31.823 -0.114 0.000 0.688 190 V HN 0.408 nan 8.190 nan 0.000 0.480 191 K N -0.441 119.927 120.400 -0.054 0.000 2.358 191 K HA 0.218 4.541 4.320 0.004 0.000 0.197 191 K C 0.719 177.341 176.600 0.036 0.000 1.025 191 K CA -0.303 55.973 56.287 -0.018 0.000 1.104 191 K CB 0.173 32.652 32.500 -0.036 0.000 0.855 191 K HN 0.215 nan 8.250 nan 0.000 0.531 192 R N 1.109 121.643 120.500 0.057 0.000 3.641 192 R HA -0.170 4.173 4.340 0.004 0.000 0.286 192 R C -0.805 175.627 176.300 0.219 0.000 1.153 192 R CA 0.646 56.830 56.100 0.140 0.000 0.775 192 R CB -2.470 27.884 30.300 0.090 0.000 1.215 192 R HN 0.398 nan 8.270 nan 0.000 0.474 193 E N 0.351 120.721 120.200 0.283 0.000 2.204 193 E HA 0.230 4.582 4.350 0.004 0.000 0.276 193 E C -0.163 176.735 176.600 0.498 0.000 0.974 193 E CA -1.043 55.558 56.400 0.335 0.000 0.815 193 E CB 1.304 31.182 29.700 0.298 0.000 1.119 193 E HN 0.045 nan 8.360 nan 0.000 0.393 194 K N 2.759 123.348 120.400 0.316 0.000 2.416 194 K HA -0.008 4.314 4.320 0.004 0.000 0.283 194 K C -1.140 175.572 176.600 0.186 0.000 1.037 194 K CA -0.070 56.315 56.287 0.163 0.000 0.995 194 K CB 0.313 32.828 32.500 0.025 0.000 0.938 194 K HN 0.412 nan 8.250 nan 0.000 0.475 195 Y N 3.811 124.044 120.300 -0.112 0.000 2.308 195 Y HA 0.194 4.746 4.550 0.004 0.000 0.329 195 Y C -0.514 175.130 175.900 -0.427 0.000 1.111 195 Y CA -0.667 57.218 58.100 -0.358 0.000 1.179 195 Y CB 1.032 39.397 38.460 -0.158 0.000 1.201 195 Y HN 0.492 nan 8.280 nan 0.000 0.483 196 K N 7.049 126.772 120.400 -1.129 0.000 2.299 196 K HA 0.364 4.686 4.320 0.004 0.000 0.268 196 K C -1.261 174.600 176.600 -1.231 0.000 1.075 196 K CA -0.467 55.286 56.287 -0.890 0.000 0.936 196 K CB 0.002 32.215 32.500 -0.478 0.000 1.228 196 K HN 0.792 nan 8.250 nan 0.000 0.454 197 C N 5.626 124.284 119.300 -1.070 0.000 2.435 197 C HA 0.278 4.740 4.460 0.004 0.000 0.375 197 C C 1.125 175.899 174.990 -0.361 0.000 1.281 197 C CA -0.644 57.924 59.018 -0.749 0.000 1.963 197 C CB -0.707 26.734 27.740 -0.499 0.000 2.490 197 C HN 0.958 nan 8.230 nan 0.000 0.557 198 Y N 3.896 124.075 120.300 -0.202 0.000 2.466 198 Y HA 0.510 5.062 4.550 0.003 0.000 0.272 198 Y C 0.185 175.999 175.900 -0.144 0.000 1.169 198 Y CA -0.550 57.460 58.100 -0.151 0.000 1.285 198 Y CB -0.603 37.776 38.460 -0.134 0.000 1.078 198 Y HN 0.380 nan 8.280 nan 0.000 0.523 199 L N 1.284 122.349 121.223 -0.263 0.000 2.334 199 L HA 0.764 5.107 4.340 0.004 0.000 0.272 199 L C 0.394 177.173 176.870 -0.153 0.000 1.020 199 L CA -1.520 53.182 54.840 -0.229 0.000 0.812 199 L CB 1.502 43.303 42.059 -0.430 0.000 1.264 199 L HN 0.181 nan 8.230 nan 0.000 0.439 200 A N 3.359 126.091 122.820 -0.146 0.000 2.520 200 A HA 0.211 4.533 4.320 0.004 0.000 0.235 200 A C -1.377 176.019 177.584 -0.314 0.000 1.065 200 A CA -0.819 51.100 52.037 -0.195 0.000 0.764 200 A CB -0.294 18.611 19.000 -0.159 0.000 1.002 200 A HN 0.662 nan 8.150 nan 0.000 0.502 201 P HA -0.165 nan 4.420 nan 0.000 0.217 201 P C 0.399 177.529 177.300 -0.283 0.000 1.148 201 P CA 1.623 64.255 63.100 -0.781 0.000 0.828 201 P CB -0.090 30.914 31.700 -1.159 0.000 0.783 202 N N -0.841 117.735 118.700 -0.207 0.000 2.321 202 N HA 0.099 4.841 4.740 0.004 0.000 0.242 202 N C 0.239 175.723 175.510 -0.044 0.000 1.141 202 N CA -0.475 52.523 53.050 -0.086 0.000 0.864 202 N CB -0.042 38.399 38.487 -0.077 0.000 1.100 202 N HN -0.112 nan 8.380 nan 0.000 0.510 203 R N 2.180 122.646 120.500 -0.057 0.000 2.429 203 R HA 0.273 4.615 4.340 0.004 0.000 0.302 203 R C -0.561 175.765 176.300 0.044 0.000 1.268 203 R CA -0.247 55.839 56.100 -0.024 0.000 1.090 203 R CB -0.479 29.780 30.300 -0.068 0.000 1.102 203 R HN 0.090 nan 8.270 nan 0.000 0.522 204 A N 5.024 127.881 122.820 0.061 0.000 2.401 204 A HA 0.530 4.852 4.320 0.004 0.000 0.259 204 A C -0.705 176.934 177.584 0.092 0.000 1.103 204 A CA -0.226 51.863 52.037 0.088 0.000 0.789 204 A CB 0.276 19.325 19.000 0.081 0.000 1.035 204 A HN 0.707 nan 8.150 nan 0.000 0.491 205 L N 3.369 124.627 121.223 0.059 0.000 2.465 205 L HA 0.500 4.843 4.340 0.004 0.000 0.257 205 L C -2.504 174.349 176.870 -0.029 0.000 0.988 205 L CA -2.075 52.812 54.840 0.079 0.000 0.827 205 L CB 3.186 45.344 42.059 0.165 0.000 1.397 205 L HN 0.500 nan 8.230 nan 0.000 0.410 206 P HA 0.352 nan 4.420 nan 0.000 0.278 206 P C -1.349 175.933 177.300 -0.031 0.000 1.238 206 P CA -0.304 62.800 63.100 0.006 0.000 0.794 206 P CB 1.581 33.310 31.700 0.049 0.000 0.955 207 M N 2.104 121.679 119.600 -0.043 0.000 2.755 207 M HA 0.580 5.062 4.480 0.004 0.000 0.273 207 M C -0.164 176.051 176.300 -0.142 0.000 1.278 207 M CA -0.699 54.603 55.300 0.003 0.000 0.819 207 M CB 2.449 35.090 32.600 0.069 0.000 1.694 207 M HN 0.499 nan 8.290 nan 0.000 0.460 208 M N -0.045 119.538 119.600 -0.028 0.000 2.605 208 M HA 0.498 4.980 4.480 0.004 0.000 0.281 208 M C -2.218 174.175 176.300 0.154 0.000 1.166 208 M CA -0.918 54.302 55.300 -0.134 0.000 0.875 208 M CB 2.369 34.931 32.600 -0.064 0.000 1.732 208 M HN 0.511 nan 8.290 nan 0.000 0.504 209 Y N 2.180 122.497 120.300 0.029 0.000 2.304 209 Y HA 0.368 4.920 4.550 0.003 0.000 0.327 209 Y C 1.178 176.986 175.900 -0.153 0.000 1.209 209 Y CA -0.477 57.618 58.100 -0.009 0.000 1.299 209 Y CB 1.623 40.083 38.460 -0.001 0.000 1.249 209 Y HN 0.981 nan 8.280 nan 0.000 0.519 210 M N 7.033 126.377 119.600 -0.426 0.000 2.108 210 M HA -0.145 4.337 4.480 0.004 0.000 0.257 210 M C -1.169 174.808 176.300 -0.538 0.000 1.071 210 M CA 2.119 57.111 55.300 -0.513 0.000 1.093 210 M CB -1.352 30.897 32.600 -0.585 0.000 1.345 210 M HN 0.562 nan 8.290 nan 0.000 0.403 211 P HA -0.167 nan 4.420 nan 0.000 0.216 211 P C 0.621 177.753 177.300 -0.280 0.000 1.150 211 P CA 1.647 64.428 63.100 -0.530 0.000 0.837 211 P CB -0.338 30.901 31.700 -0.769 0.000 0.786 212 D N -0.281 120.006 120.400 -0.188 0.000 2.194 212 D HA 0.001 4.643 4.640 0.004 0.000 0.204 212 D C 2.128 178.484 176.300 0.094 0.000 0.964 212 D CA 1.055 55.075 54.000 0.033 0.000 0.846 212 D CB -0.414 40.459 40.800 0.122 0.000 0.962 212 D HN 0.106 nan 8.370 nan 0.000 0.490 213 A N 0.856 123.666 122.820 -0.016 0.000 1.898 213 A HA -0.095 4.228 4.320 0.004 0.000 0.216 213 A C 2.349 179.962 177.584 0.049 0.000 1.181 213 A CA 0.803 52.868 52.037 0.046 0.000 0.620 213 A CB -0.653 18.151 19.000 -0.327 0.000 0.819 213 A HN 0.169 nan 8.150 nan 0.000 0.442 214 L N -0.683 120.410 121.223 -0.217 0.000 2.056 214 L HA -0.156 4.186 4.340 0.004 0.000 0.207 214 L C 2.620 179.286 176.870 -0.341 0.000 1.078 214 L CA 1.811 56.386 54.840 -0.442 0.000 0.749 214 L CB -0.435 41.064 42.059 -0.933 0.000 0.901 214 L HN 0.461 nan 8.230 nan 0.000 0.433 215 K N 0.643 120.942 120.400 -0.169 0.000 2.057 215 K HA -0.202 4.120 4.320 0.004 0.000 0.207 215 K C 2.148 178.894 176.600 0.243 0.000 1.049 215 K CA 1.433 57.781 56.287 0.103 0.000 0.931 215 K CB -0.093 32.502 32.500 0.159 0.000 0.714 215 K HN 0.252 nan 8.250 nan 0.000 0.440 216 A N 1.291 124.307 122.820 0.327 0.000 1.877 216 A HA -0.161 4.161 4.320 0.004 0.000 0.216 216 A C 2.065 179.769 177.584 0.200 0.000 1.186 216 A CA 1.342 53.694 52.037 0.524 0.000 0.620 216 A CB -0.659 18.718 19.000 0.628 0.000 0.822 216 A HN 0.371 nan 8.150 nan 0.000 0.443 217 L N -0.177 121.128 121.223 0.138 0.000 2.046 217 L HA -0.122 4.220 4.340 0.004 0.000 0.208 217 L C 2.405 179.372 176.870 0.161 0.000 1.077 217 L CA 1.800 56.685 54.840 0.074 0.000 0.747 217 L CB -0.308 41.847 42.059 0.159 0.000 0.896 217 L HN 0.190 nan 8.230 nan 0.000 0.432 218 V N -0.962 119.080 119.914 0.212 0.000 2.591 218 V HA -0.180 3.943 4.120 0.004 0.000 0.249 218 V C 2.076 178.363 176.094 0.321 0.000 1.053 218 V CA 1.413 63.928 62.300 0.358 0.000 1.068 218 V CB -0.669 31.390 31.823 0.394 0.000 0.689 218 V HN 0.376 nan 8.190 nan 0.000 0.462 219 D N 0.185 120.732 120.400 0.244 0.000 2.144 219 D HA -0.131 4.512 4.640 0.004 0.000 0.199 219 D C 1.928 178.249 176.300 0.034 0.000 0.984 219 D CA 1.014 55.174 54.000 0.267 0.000 0.834 219 D CB -0.177 40.925 40.800 0.503 0.000 0.955 219 D HN 0.352 nan 8.370 nan 0.000 0.465 220 L N -0.170 120.777 121.223 -0.460 0.000 2.093 220 L HA -0.147 4.195 4.340 0.004 0.000 0.208 220 L C 2.151 178.792 176.870 -0.383 0.000 1.085 220 L CA 1.458 55.687 54.840 -1.020 0.000 0.755 220 L CB -0.795 40.414 42.059 -1.417 0.000 0.904 220 L HN 0.034 nan 8.230 nan 0.000 0.435 221 Y N 0.727 120.892 120.300 -0.224 0.000 2.224 221 Y HA -0.183 4.369 4.550 0.003 0.000 0.289 221 Y C 2.178 178.051 175.900 -0.045 0.000 1.146 221 Y CA 2.079 60.118 58.100 -0.101 0.000 1.182 221 Y CB -0.124 38.425 38.460 0.148 0.000 0.983 221 Y HN 0.411 nan 8.280 nan 0.000 0.524 222 E N 0.565 120.757 120.200 -0.013 0.000 2.481 222 E HA 0.163 4.515 4.350 0.004 0.000 0.195 222 E C 0.764 177.322 176.600 -0.070 0.000 1.047 222 E CA 0.195 56.554 56.400 -0.070 0.000 0.867 222 E CB -0.032 29.748 29.700 0.133 0.000 0.858 222 E HN 0.405 nan 8.360 nan 0.000 0.513 223 A N 2.000 124.780 122.820 -0.067 0.000 2.483 223 A HA -0.019 4.304 4.320 0.004 0.000 0.238 223 A C -0.019 177.529 177.584 -0.060 0.000 1.070 223 A CA -0.098 51.928 52.037 -0.018 0.000 0.770 223 A CB 0.279 19.276 19.000 -0.004 0.000 1.008 223 A HN -0.002 nan 8.150 nan 0.000 0.497 224 D N 1.774 122.165 120.400 -0.016 0.000 2.339 224 D HA 0.089 4.732 4.640 0.004 0.000 0.256 224 D C 1.497 177.782 176.300 -0.025 0.000 1.214 224 D CA -0.005 53.979 54.000 -0.026 0.000 0.877 224 D CB 0.787 41.587 40.800 -0.000 0.000 1.111 224 D HN 0.664 nan 8.370 nan 0.000 0.478 225 R N 2.025 122.495 120.500 -0.050 0.000 2.332 225 R HA -0.223 4.119 4.340 0.004 0.000 0.239 225 R C 0.609 176.904 176.300 -0.009 0.000 1.160 225 R CA 1.580 57.649 56.100 -0.052 0.000 1.020 225 R CB -0.361 29.912 30.300 -0.046 0.000 0.859 225 R HN 0.345 nan 8.270 nan 0.000 0.478 226 D N 0.210 120.618 120.400 0.014 0.000 2.249 226 D HA -0.071 4.572 4.640 0.004 0.000 0.205 226 D C 1.449 177.774 176.300 0.043 0.000 0.962 226 D CA 0.321 54.342 54.000 0.035 0.000 0.860 226 D CB 0.086 40.905 40.800 0.031 0.000 0.955 226 D HN 0.003 nan 8.370 nan 0.000 0.505 227 K N 0.029 120.455 120.400 0.045 0.000 2.296 227 K HA 0.152 4.474 4.320 0.004 0.000 0.200 227 K C 0.476 177.136 176.600 0.101 0.000 1.048 227 K CA 0.103 56.431 56.287 0.068 0.000 0.966 227 K CB 0.067 32.612 32.500 0.075 0.000 0.754 227 K HN 0.332 nan 8.250 nan 0.000 0.466 228 L N 1.140 122.419 121.223 0.092 0.000 2.319 228 L HA 0.082 4.424 4.340 0.004 0.000 0.280 228 L C 1.435 178.365 176.870 0.100 0.000 1.099 228 L CA -0.227 54.702 54.840 0.148 0.000 0.828 228 L CB 1.347 43.462 42.059 0.093 0.000 1.150 228 L HN -0.212 nan 8.230 nan 0.000 0.442 229 V N 4.848 124.846 119.914 0.140 0.000 2.854 229 V HA -0.014 4.108 4.120 0.004 0.000 0.236 229 V C 1.576 177.682 176.094 0.019 0.000 1.157 229 V CA 0.619 62.963 62.300 0.073 0.000 1.187 229 V CB 0.602 32.469 31.823 0.074 0.000 0.949 229 V HN 0.781 nan 8.190 nan 0.000 0.488 230 L N 0.452 121.670 121.223 -0.009 0.000 2.017 230 L HA -0.131 4.211 4.340 0.004 0.000 0.208 230 L C 2.386 179.084 176.870 -0.288 0.000 1.073 230 L CA 2.594 57.299 54.840 -0.226 0.000 0.745 230 L CB -0.304 41.442 42.059 -0.522 0.000 0.894 230 L HN 0.656 nan 8.230 nan 0.000 0.432 231 R N -1.049 119.327 120.500 -0.206 0.000 2.299 231 R HA -0.248 4.094 4.340 0.004 0.000 0.153 231 R C -0.114 176.119 176.300 -0.112 0.000 0.885 231 R CA 1.880 57.948 56.100 -0.054 0.000 1.883 231 R CB -1.048 29.139 30.300 -0.188 0.000 0.864 231 R HN 0.450 nan 8.270 nan 0.000 0.666 232 N N -0.415 118.130 118.700 -0.259 0.000 2.258 232 N HA 0.409 5.151 4.740 0.004 0.000 0.299 232 N C -0.079 175.278 175.510 -0.256 0.000 1.047 232 N CA 0.539 53.482 53.050 -0.180 0.000 0.814 232 N CB 1.936 40.367 38.487 -0.093 0.000 1.413 232 N HN 0.564 nan 8.380 nan 0.000 0.478 233 G N 1.199 109.893 108.800 -0.177 0.000 2.134 233 G HA2 -0.252 3.710 3.960 0.004 0.000 0.209 233 G HA3 -0.252 3.710 3.960 0.004 0.000 0.209 233 G C -0.680 174.154 174.900 -0.109 0.000 0.993 233 G CA -0.387 44.622 45.100 -0.152 0.000 0.669 233 G HN 0.536 nan 8.290 nan 0.000 0.519 234 Y N 1.485 121.787 120.300 0.003 0.000 2.713 234 Y HA 0.240 4.792 4.550 0.004 0.000 0.341 234 Y C 1.088 176.979 175.900 -0.016 0.000 1.167 234 Y CA -0.352 57.776 58.100 0.048 0.000 1.503 234 Y CB 0.198 38.782 38.460 0.206 0.000 1.199 234 Y HN 0.148 nan 8.280 nan 0.000 0.525 235 N N 2.654 121.436 118.700 0.138 0.000 2.492 235 N HA 0.309 5.051 4.740 0.004 0.000 0.262 235 N C -0.871 174.606 175.510 -0.055 0.000 1.202 235 N CA -0.117 52.980 53.050 0.078 0.000 0.926 235 N CB 0.948 39.497 38.487 0.103 0.000 1.078 235 N HN 0.399 nan 8.380 nan 0.000 0.454 236 V N -1.090 118.759 119.914 -0.109 0.000 2.808 236 V HA 0.885 5.007 4.120 0.004 0.000 0.308 236 V C -0.142 175.924 176.094 -0.047 0.000 1.099 236 V CA -0.595 61.507 62.300 -0.331 0.000 0.920 236 V CB 1.691 33.208 31.823 -0.509 0.000 1.014 236 V HN 0.626 nan 8.190 nan 0.000 0.425 237 T N 2.271 116.881 114.554 0.094 0.000 2.749 237 T HA 0.789 5.141 4.350 0.004 0.000 0.310 237 T C 0.306 175.101 174.700 0.159 0.000 1.496 237 T CA 0.576 62.747 62.100 0.117 0.000 1.006 237 T CB 1.859 70.769 68.868 0.070 0.000 1.457 237 T HN 1.629 nan 8.240 nan 0.000 0.497 238 A N 0.890 123.645 122.820 -0.108 0.000 2.009 238 A HA 0.695 5.017 4.320 0.004 0.000 0.197 238 A C -0.644 176.821 177.584 -0.197 0.000 1.471 238 A CA 0.493 52.377 52.037 -0.255 0.000 0.973 238 A CB 0.273 18.903 19.000 -0.616 0.000 1.020 238 A HN 1.097 nan 8.150 nan 0.000 0.476 239 Y N -3.701 116.697 120.300 0.163 0.000 2.741 239 Y HA 0.675 5.227 4.550 0.003 0.000 0.339 239 Y C -0.828 175.125 175.900 0.088 0.000 1.226 239 Y CA -1.505 56.686 58.100 0.152 0.000 1.072 239 Y CB 0.141 38.733 38.460 0.219 0.000 1.331 239 Y HN -0.187 nan 8.280 nan 0.000 0.453 240 T N 3.018 117.775 114.554 0.338 0.000 2.848 240 T HA 0.765 5.117 4.350 0.004 0.000 0.285 240 T C -1.486 173.347 174.700 0.223 0.000 0.995 240 T CA -0.526 61.665 62.100 0.151 0.000 0.970 240 T CB 0.845 69.782 68.868 0.115 0.000 0.976 240 T HN 0.707 nan 8.240 nan 0.000 0.441 241 F N -0.518 119.560 119.950 0.213 0.000 2.711 241 F HA 0.822 5.352 4.527 0.004 0.000 0.313 241 F C -0.249 175.662 175.800 0.185 0.000 1.141 241 F CA -1.318 56.780 58.000 0.163 0.000 0.941 241 F CB 0.624 39.697 39.000 0.122 0.000 1.349 241 F HN 0.523 nan 8.300 nan 0.000 0.464 242 T N -2.324 112.547 114.554 0.528 0.000 2.952 242 T HA 0.560 4.912 4.350 0.004 0.000 0.286 242 T C -2.529 172.456 174.700 0.475 0.000 1.024 242 T CA -2.242 60.081 62.100 0.373 0.000 1.029 242 T CB 2.072 71.045 68.868 0.175 0.000 1.094 242 T HN 0.383 nan 8.240 nan 0.000 0.515 243 P HA -0.130 nan 4.420 nan 0.000 0.215 243 P C 1.953 179.457 177.300 0.341 0.000 1.153 243 P CA 1.554 64.852 63.100 0.329 0.000 0.853 243 P CB -0.100 31.590 31.700 -0.015 0.000 0.788 244 S N -0.743 115.107 115.700 0.250 0.000 2.399 244 S HA -0.172 4.300 4.470 0.004 0.000 0.231 244 S C 1.883 176.630 174.600 0.244 0.000 1.022 244 S CA 1.135 59.499 58.200 0.274 0.000 0.983 244 S CB -1.096 62.170 63.200 0.109 0.000 0.803 244 S HN 0.204 nan 8.310 nan 0.000 0.480 245 E N 0.670 120.981 120.200 0.184 0.000 2.046 245 E HA -0.009 4.343 4.350 0.004 0.000 0.190 245 E C 2.021 178.626 176.600 0.008 0.000 0.982 245 E CA 1.032 57.497 56.400 0.110 0.000 0.800 245 E CB -0.258 29.532 29.700 0.150 0.000 0.756 245 E HN 0.414 nan 8.360 nan 0.000 0.449 246 L N 0.493 121.692 121.223 -0.040 0.000 2.056 246 L HA -0.183 4.159 4.340 0.004 0.000 0.207 246 L C 2.225 179.055 176.870 -0.066 0.000 1.078 246 L CA 1.666 56.352 54.840 -0.256 0.000 0.749 246 L CB -0.706 41.103 42.059 -0.416 0.000 0.901 246 L HN 0.164 nan 8.230 nan 0.000 0.433 247 Y N -0.072 120.230 120.300 0.004 0.000 2.128 247 Y HA -0.262 4.291 4.550 0.004 0.000 0.284 247 Y C 2.567 178.497 175.900 0.050 0.000 1.154 247 Y CA 1.967 60.107 58.100 0.067 0.000 1.149 247 Y CB -0.785 37.702 38.460 0.045 0.000 0.976 247 Y HN 0.249 nan 8.280 nan 0.000 0.505 248 S N 0.424 116.022 115.700 -0.170 0.000 2.359 248 S HA -0.216 4.256 4.470 0.004 0.000 0.224 248 S C 1.904 176.376 174.600 -0.213 0.000 1.035 248 S CA 1.785 59.831 58.200 -0.258 0.000 1.018 248 S CB -0.304 62.861 63.200 -0.057 0.000 0.876 248 S HN 0.470 nan 8.310 nan 0.000 0.448 249 K N 0.624 120.933 120.400 -0.151 0.000 2.097 249 K HA 0.056 4.378 4.320 0.004 0.000 0.205 249 K C 1.984 178.502 176.600 -0.136 0.000 1.050 249 K CA 1.045 57.251 56.287 -0.135 0.000 0.938 249 K CB -0.277 32.135 32.500 -0.146 0.000 0.718 249 K HN 0.337 nan 8.250 nan 0.000 0.442 250 I N 1.132 121.610 120.570 -0.154 0.000 2.315 250 I HA -0.263 3.909 4.170 0.004 0.000 0.248 250 I C 2.441 178.494 176.117 -0.106 0.000 1.117 250 I CA 1.103 62.322 61.300 -0.134 0.000 1.404 250 I CB -0.141 37.747 38.000 -0.186 0.000 1.071 250 I HN 0.135 nan 8.210 nan 0.000 0.419 251 K N 1.267 121.572 120.400 -0.159 0.000 2.283 251 K HA -0.177 4.145 4.320 0.004 0.000 0.202 251 K C 1.735 178.272 176.600 -0.105 0.000 1.048 251 K CA 1.180 57.377 56.287 -0.150 0.000 0.948 251 K CB 0.080 32.344 32.500 -0.393 0.000 0.742 251 K HN 0.365 nan 8.250 nan 0.000 0.458 252 E N -0.353 119.782 120.200 -0.108 0.000 2.268 252 E HA -0.159 4.194 4.350 0.004 0.000 0.195 252 E C 1.856 178.422 176.600 -0.058 0.000 0.995 252 E CA 0.826 57.181 56.400 -0.075 0.000 0.836 252 E CB 0.167 29.824 29.700 -0.072 0.000 0.763 252 E HN 0.213 nan 8.360 nan 0.000 0.491 253 R N -0.210 120.254 120.500 -0.060 0.000 2.195 253 R HA 0.246 4.588 4.340 0.004 0.000 0.197 253 R C 0.522 176.795 176.300 -0.045 0.000 0.990 253 R CA 0.388 56.457 56.100 -0.052 0.000 1.048 253 R CB 0.798 31.065 30.300 -0.054 0.000 0.997 253 R HN -0.010 nan 8.270 nan 0.000 0.502 254 I N 2.406 122.951 120.570 -0.042 0.000 2.698 254 I HA 0.201 4.373 4.170 0.004 0.000 0.276 254 I C -1.854 174.282 176.117 0.033 0.000 1.166 254 I CA -1.756 59.533 61.300 -0.019 0.000 1.101 254 I CB 2.136 40.099 38.000 -0.063 0.000 1.305 254 I HN -0.089 nan 8.210 nan 0.000 0.526 255 P HA -0.160 nan 4.420 nan 0.000 0.221 255 P C 0.739 178.082 177.300 0.072 0.000 1.145 255 P CA 1.392 64.508 63.100 0.027 0.000 0.795 255 P CB 0.395 32.100 31.700 0.009 0.000 0.775 256 E N -1.495 118.764 120.200 0.099 0.000 2.502 256 E HA 0.047 4.399 4.350 0.004 0.000 0.194 256 E C 0.471 177.206 176.600 0.224 0.000 1.062 256 E CA -0.250 56.225 56.400 0.125 0.000 0.867 256 E CB -0.681 29.078 29.700 0.098 0.000 0.888 256 E HN 0.178 nan 8.360 nan 0.000 0.510 257 F N 2.367 122.354 119.950 0.062 0.000 2.572 257 F HA 0.078 4.607 4.527 0.003 0.000 0.370 257 F C 0.508 176.466 175.800 0.264 0.000 1.103 257 F CA -0.327 57.753 58.000 0.134 0.000 1.286 257 F CB 0.382 39.437 39.000 0.091 0.000 1.105 257 F HN -0.167 nan 8.300 nan 0.000 0.583 258 E N 6.163 126.290 120.200 -0.122 0.000 2.299 258 E HA 0.542 4.894 4.350 0.004 0.000 0.265 258 E C -1.091 175.093 176.600 -0.693 0.000 0.911 258 E CA -0.827 55.415 56.400 -0.262 0.000 0.789 258 E CB 3.000 32.646 29.700 -0.089 0.000 1.246 258 E HN 0.709 nan 8.360 nan 0.000 0.427 259 I N 0.685 120.789 120.570 -0.777 0.000 2.827 259 I HA 0.242 4.415 4.170 0.004 0.000 0.298 259 I C -1.491 174.168 176.117 -0.763 0.000 1.235 259 I CA -0.475 60.286 61.300 -0.899 0.000 1.021 259 I CB 2.038 39.221 38.000 -1.361 0.000 1.259 259 I HN 0.579 nan 8.210 nan 0.000 0.427 260 E N 4.828 124.568 120.200 -0.766 0.000 2.393 260 E HA 0.456 4.808 4.350 0.004 0.000 0.273 260 E C -2.105 174.021 176.600 -0.790 0.000 0.918 260 E CA -0.765 55.279 56.400 -0.592 0.000 0.773 260 E CB 2.084 31.590 29.700 -0.324 0.000 1.275 260 E HN 0.448 nan 8.360 nan 0.000 0.451 261 Y N 0.715 120.876 120.300 -0.232 0.000 2.328 261 Y HA 0.393 4.945 4.550 0.003 0.000 0.336 261 Y C -0.214 175.589 175.900 -0.163 0.000 0.960 261 Y CA -0.946 57.024 58.100 -0.216 0.000 1.134 261 Y CB 1.907 40.252 38.460 -0.192 0.000 1.166 261 Y HN 0.266 nan 8.280 nan 0.000 0.464 262 K N 3.813 124.182 120.400 -0.051 0.000 2.753 262 K HA 0.236 4.559 4.320 0.004 0.000 0.185 262 K C -0.967 175.632 176.600 -0.002 0.000 1.071 262 K CA -0.500 55.766 56.287 -0.035 0.000 0.999 262 K CB 1.135 33.593 32.500 -0.070 0.000 1.244 262 K HN 0.748 nan 8.250 nan 0.000 0.594 263 E N 1.931 122.138 120.200 0.010 0.000 2.413 263 E HA -0.016 4.336 4.350 0.004 0.000 0.263 263 E C 0.121 176.733 176.600 0.019 0.000 1.015 263 E CA 0.520 56.928 56.400 0.012 0.000 0.916 263 E CB 0.531 30.222 29.700 -0.014 0.000 0.947 263 E HN 0.456 nan 8.360 nan 0.000 0.440 264 D N 0.939 121.349 120.400 0.018 0.000 2.846 264 D HA 0.107 4.749 4.640 0.004 0.000 0.273 264 D C 0.614 176.920 176.300 0.009 0.000 1.145 264 D CA -0.787 53.237 54.000 0.039 0.000 1.091 264 D CB -0.512 40.330 40.800 0.071 0.000 1.364 264 D HN 0.383 nan 8.370 nan 0.000 0.613 265 F N -0.185 119.745 119.950 -0.035 0.000 2.236 265 F HA 0.019 4.547 4.527 0.001 0.000 0.302 265 F C 1.923 177.694 175.800 -0.050 0.000 1.073 265 F CA 0.814 58.789 58.000 -0.043 0.000 1.336 265 F CB -0.359 38.614 39.000 -0.045 0.000 1.040 265 F HN 0.015 nan 8.300 nan 0.000 0.507 266 R N 0.353 120.274 120.500 -0.965 0.000 2.148 266 R HA -0.139 4.203 4.340 0.004 0.000 0.227 266 R C 1.701 177.828 176.300 -0.287 0.000 1.103 266 R CA 1.461 57.144 56.100 -0.695 0.000 0.983 266 R CB -0.615 29.299 30.300 -0.644 0.000 0.874 266 R HN 0.395 nan 8.270 nan 0.000 0.451 267 D N 0.680 120.973 120.400 -0.178 0.000 2.183 267 D HA -0.099 4.543 4.640 0.004 0.000 0.203 267 D C 1.388 177.599 176.300 -0.148 0.000 0.969 267 D CA 1.134 55.058 54.000 -0.128 0.000 0.842 267 D CB 0.265 41.016 40.800 -0.081 0.000 0.957 267 D HN 0.044 nan 8.370 nan 0.000 0.484 268 K N -0.235 120.093 120.400 -0.121 0.000 2.148 268 K HA -0.028 4.295 4.320 0.004 0.000 0.204 268 K C 2.142 178.636 176.600 -0.175 0.000 1.050 268 K CA 0.654 56.883 56.287 -0.097 0.000 0.942 268 K CB 0.096 32.583 32.500 -0.022 0.000 0.724 268 K HN 0.281 nan 8.250 nan 0.000 0.446 269 I N 1.011 121.430 120.570 -0.251 0.000 2.163 269 I HA -0.258 3.914 4.170 0.004 0.000 0.240 269 I C 2.522 178.129 176.117 -0.849 0.000 1.081 269 I CA 1.106 62.141 61.300 -0.441 0.000 1.353 269 I CB -0.419 37.329 38.000 -0.420 0.000 1.054 269 I HN 0.118 nan 8.210 nan 0.000 0.407 270 A N 0.810 123.204 122.820 -0.709 0.000 1.940 270 A HA -0.192 4.130 4.320 0.004 0.000 0.219 270 A C 2.483 179.874 177.584 -0.323 0.000 1.176 270 A CA 1.850 53.522 52.037 -0.610 0.000 0.631 270 A CB -0.821 18.044 19.000 -0.225 0.000 0.814 270 A HN 0.462 nan 8.150 nan 0.000 0.446 271 A N -0.354 122.328 122.820 -0.230 0.000 2.070 271 A HA -0.062 4.260 4.320 0.004 0.000 0.220 271 A C 2.233 179.779 177.584 -0.063 0.000 1.159 271 A CA 2.177 54.152 52.037 -0.104 0.000 0.656 271 A CB -1.127 17.824 19.000 -0.082 0.000 0.800 271 A HN 0.827 nan 8.150 nan 0.000 0.453 272 T N -4.841 109.628 114.554 -0.143 0.000 3.100 272 T HA 0.085 4.437 4.350 0.004 0.000 0.253 272 T C 0.255 175.103 174.700 0.246 0.000 1.118 272 T CA -0.311 61.795 62.100 0.009 0.000 1.058 272 T CB -0.248 68.621 68.868 0.001 0.000 0.953 272 T HN 0.370 nan 8.240 nan 0.000 0.515 273 W N 2.602 123.970 121.300 0.113 0.000 2.497 273 W HA 0.541 5.204 4.660 0.005 0.000 0.359 273 W C -2.445 174.125 176.519 0.084 0.000 1.131 273 W CA -3.293 54.140 57.345 0.148 0.000 1.280 273 W CB 0.026 29.593 29.460 0.177 0.000 1.319 273 W HN -0.080 nan 8.180 nan 0.000 0.626 274 P HA 0.113 nan 4.420 nan 0.000 0.274 274 P C 0.082 177.454 177.300 0.119 0.000 1.246 274 P CA 0.222 63.373 63.100 0.086 0.000 0.795 274 P CB 1.546 33.170 31.700 -0.127 0.000 1.006 275 E N -0.059 120.181 120.200 0.068 0.000 2.122 275 E HA 0.009 4.361 4.350 0.004 0.000 0.190 275 E C 0.527 177.162 176.600 0.059 0.000 0.977 275 E CA 0.801 57.245 56.400 0.073 0.000 0.820 275 E CB 0.124 29.858 29.700 0.058 0.000 0.770 275 E HN 0.565 nan 8.360 nan 0.000 0.462 276 S N -0.142 115.578 115.700 0.033 0.000 2.564 276 S HA 0.603 5.075 4.470 0.004 0.000 0.274 276 S C -0.799 173.801 174.600 0.001 0.000 1.124 276 S CA -1.045 57.175 58.200 0.033 0.000 0.869 276 S CB 1.555 64.783 63.200 0.046 0.000 1.105 276 S HN 0.035 nan 8.310 nan 0.000 0.472 277 L N 1.439 122.673 121.223 0.019 0.000 2.333 277 L HA 0.609 4.951 4.340 0.004 0.000 0.269 277 L C -0.774 176.111 176.870 0.026 0.000 1.010 277 L CA -0.886 53.957 54.840 0.005 0.000 0.818 277 L CB 1.657 43.738 42.059 0.037 0.000 1.306 277 L HN 0.738 nan 8.230 nan 0.000 0.430 278 D N 0.825 121.234 120.400 0.015 0.000 2.329 278 D HA 0.152 4.794 4.640 0.004 0.000 0.232 278 D C 0.156 176.483 176.300 0.045 0.000 1.088 278 D CA -0.205 53.813 54.000 0.031 0.000 0.835 278 D CB 1.645 42.454 40.800 0.015 0.000 1.078 278 D HN 0.552 nan 8.370 nan 0.000 0.495 279 S N 1.705 117.447 115.700 0.069 0.000 2.561 279 S HA 0.102 4.574 4.470 0.004 0.000 0.245 279 S C 1.355 175.996 174.600 0.068 0.000 1.001 279 S CA -0.531 57.710 58.200 0.068 0.000 1.002 279 S CB 0.360 63.636 63.200 0.128 0.000 0.805 279 S HN 0.247 nan 8.310 nan 0.000 0.458 280 S N 2.716 118.445 115.700 0.048 0.000 2.359 280 S HA -0.156 4.317 4.470 0.004 0.000 0.224 280 S C 1.753 176.358 174.600 0.009 0.000 1.035 280 S CA 1.715 59.931 58.200 0.027 0.000 1.018 280 S CB -0.300 62.916 63.200 0.025 0.000 0.876 280 S HN 0.749 nan 8.310 nan 0.000 0.448 281 E N 1.310 121.537 120.200 0.045 0.000 2.085 281 E HA -0.151 4.202 4.350 0.004 0.000 0.194 281 E C 2.329 178.949 176.600 0.032 0.000 0.994 281 E CA 1.142 57.601 56.400 0.100 0.000 0.801 281 E CB -0.290 29.515 29.700 0.175 0.000 0.743 281 E HN 0.527 nan 8.360 nan 0.000 0.453 282 A N 0.733 123.490 122.820 -0.106 0.000 1.902 282 A HA -0.171 4.151 4.320 0.004 0.000 0.217 282 A C 2.313 179.301 177.584 -0.994 0.000 1.181 282 A CA 1.663 53.225 52.037 -0.792 0.000 0.623 282 A CB -0.358 18.172 19.000 -0.783 0.000 0.818 282 A HN 0.130 nan 8.150 nan 0.000 0.443 283 S N 0.512 115.985 115.700 -0.379 0.000 2.387 283 S HA -0.100 4.372 4.470 0.004 0.000 0.226 283 S C 1.769 176.246 174.600 -0.205 0.000 1.026 283 S CA 1.095 59.142 58.200 -0.256 0.000 0.972 283 S CB -0.342 62.801 63.200 -0.095 0.000 0.814 283 S HN 0.667 nan 8.310 nan 0.000 0.477 284 N N 1.271 119.887 118.700 -0.141 0.000 2.300 284 N HA -0.005 4.737 4.740 0.004 0.000 0.179 284 N C 1.528 177.012 175.510 -0.044 0.000 1.016 284 N CA 0.820 53.832 53.050 -0.063 0.000 0.876 284 N CB -0.104 38.375 38.487 -0.013 0.000 0.979 284 N HN 0.550 nan 8.380 nan 0.000 0.432 285 E N -0.407 119.748 120.200 -0.075 0.000 2.102 285 E HA 0.014 4.366 4.350 0.004 0.000 0.190 285 E C 0.854 177.515 176.600 0.102 0.000 0.971 285 E CA 0.528 56.958 56.400 0.049 0.000 0.821 285 E CB 0.094 29.926 29.700 0.220 0.000 0.777 285 E HN 0.528 nan 8.360 nan 0.000 0.460 286 W N -0.637 120.618 121.300 -0.075 0.000 2.407 286 W HA 0.504 5.165 4.660 0.003 0.000 0.370 286 W C 0.282 176.801 176.519 0.000 0.000 0.928 286 W CA -0.217 57.091 57.345 -0.062 0.000 2.005 286 W CB -0.402 28.976 29.460 -0.137 0.000 1.171 286 W HN 0.140 nan 8.180 nan 0.000 0.572 287 G N 2.645 111.381 108.800 -0.106 0.000 2.295 287 G HA2 -0.358 3.604 3.960 0.004 0.000 0.287 287 G HA3 -0.358 3.604 3.960 0.004 0.000 0.287 287 G C -0.366 174.463 174.900 -0.118 0.000 1.055 287 G CA 0.043 45.094 45.100 -0.082 0.000 0.922 287 G HN 0.386 nan 8.290 nan 0.000 0.503 288 F N 2.172 121.763 119.950 -0.599 0.000 2.578 288 F HA 0.510 5.040 4.527 0.004 0.000 0.376 288 F C 0.662 176.334 175.800 -0.213 0.000 1.085 288 F CA -0.206 57.471 58.000 -0.538 0.000 1.260 288 F CB 0.851 39.261 39.000 -0.984 0.000 1.095 288 F HN 0.741 nan 8.300 nan 0.000 0.573 289 S N 6.679 121.845 115.700 -0.890 0.000 2.550 289 S HA 0.728 5.200 4.470 0.004 0.000 0.270 289 S C -1.468 172.748 174.600 -0.640 0.000 1.145 289 S CA -1.123 56.644 58.200 -0.722 0.000 0.852 289 S CB 1.655 64.686 63.200 -0.281 0.000 1.119 289 S HN 0.520 nan 8.310 nan 0.000 0.465 290 I N 1.586 121.909 120.570 -0.413 0.000 2.441 290 I HA 0.457 4.629 4.170 0.004 0.000 0.295 290 I C 0.711 176.826 176.117 -0.002 0.000 0.994 290 I CA -0.423 60.785 61.300 -0.154 0.000 1.144 290 I CB 1.484 39.429 38.000 -0.092 0.000 1.314 290 I HN 0.979 nan 8.210 nan 0.000 0.445 291 E N 3.724 124.010 120.200 0.144 0.000 2.514 291 E HA 0.092 4.444 4.350 0.004 0.000 0.215 291 E C -0.912 175.747 176.600 0.099 0.000 0.946 291 E CA 0.319 56.794 56.400 0.124 0.000 1.038 291 E CB 0.713 30.509 29.700 0.160 0.000 1.069 291 E HN 0.422 nan 8.360 nan 0.000 0.503 292 Y N 2.355 122.741 120.300 0.143 0.000 2.464 292 Y HA 0.153 4.706 4.550 0.004 0.000 0.326 292 Y C 0.012 176.079 175.900 0.278 0.000 0.969 292 Y CA -1.903 56.324 58.100 0.212 0.000 1.270 292 Y CB 0.405 39.068 38.460 0.339 0.000 1.103 292 Y HN 0.002 nan 8.280 nan 0.000 0.491 293 D N 0.510 121.092 120.400 0.302 0.000 2.380 293 D HA -0.010 4.632 4.640 0.004 0.000 0.254 293 D C 1.265 177.728 176.300 0.272 0.000 1.288 293 D CA -0.471 53.734 54.000 0.342 0.000 1.008 293 D CB 0.657 41.560 40.800 0.172 0.000 1.099 293 D HN 0.326 nan 8.370 nan 0.000 0.537 294 L N -0.154 121.058 121.223 -0.018 0.000 2.046 294 L HA -0.125 4.217 4.340 0.004 0.000 0.208 294 L C 1.412 178.165 176.870 -0.194 0.000 1.077 294 L CA 1.950 56.536 54.840 -0.423 0.000 0.747 294 L CB -0.966 40.787 42.059 -0.510 0.000 0.896 294 L HN 0.340 nan 8.230 nan 0.000 0.432 295 D N -0.546 119.796 120.400 -0.096 0.000 2.104 295 D HA -0.169 4.473 4.640 0.004 0.000 0.194 295 D C 2.322 178.586 176.300 -0.059 0.000 0.994 295 D CA 1.271 55.227 54.000 -0.074 0.000 0.830 295 D CB -0.098 40.674 40.800 -0.047 0.000 0.959 295 D HN 0.348 nan 8.370 nan 0.000 0.452 296 R N -0.047 120.442 120.500 -0.019 0.000 2.120 296 R HA -0.054 4.288 4.340 0.004 0.000 0.234 296 R C 2.231 178.530 176.300 -0.003 0.000 1.123 296 R CA 1.232 57.335 56.100 0.004 0.000 0.975 296 R CB -0.493 29.813 30.300 0.010 0.000 0.866 296 R HN 0.155 nan 8.270 nan 0.000 0.446 297 T N 1.433 115.942 114.554 -0.075 0.000 2.777 297 T HA -0.033 4.319 4.350 0.004 0.000 0.266 297 T C 1.944 176.382 174.700 -0.438 0.000 1.040 297 T CA 0.975 62.799 62.100 -0.461 0.000 1.141 297 T CB -0.070 68.574 68.868 -0.373 0.000 0.868 297 T HN 0.131 nan 8.240 nan 0.000 0.444 298 I N 1.317 121.762 120.570 -0.209 0.000 2.142 298 I HA -0.175 3.997 4.170 0.004 0.000 0.240 298 I C 2.352 178.408 176.117 -0.102 0.000 1.078 298 I CA 1.263 62.523 61.300 -0.066 0.000 1.343 298 I CB -0.353 37.647 38.000 -0.001 0.000 1.046 298 I HN 0.166 nan 8.210 nan 0.000 0.405 299 D N 0.511 120.853 120.400 -0.097 0.000 2.144 299 D HA -0.227 4.415 4.640 0.004 0.000 0.199 299 D C 1.788 178.010 176.300 -0.130 0.000 0.984 299 D CA 1.322 55.266 54.000 -0.093 0.000 0.834 299 D CB -0.394 40.363 40.800 -0.072 0.000 0.955 299 D HN 0.414 nan 8.370 nan 0.000 0.465 300 D N -0.176 120.153 120.400 -0.117 0.000 2.144 300 D HA -0.109 4.533 4.640 0.004 0.000 0.200 300 D C 2.034 178.257 176.300 -0.128 0.000 0.978 300 D CA 0.562 54.529 54.000 -0.054 0.000 0.833 300 D CB 0.242 41.160 40.800 0.196 0.000 0.961 300 D HN 0.018 nan 8.370 nan 0.000 0.470 301 M N 0.602 120.019 119.600 -0.305 0.000 2.099 301 M HA -0.100 4.382 4.480 0.004 0.000 0.262 301 M C 2.506 178.578 176.300 -0.379 0.000 1.067 301 M CA 0.767 55.780 55.300 -0.479 0.000 1.124 301 M CB -0.890 30.923 32.600 -1.311 0.000 1.353 301 M HN 0.104 nan 8.290 nan 0.000 0.410 302 I N 0.011 120.421 120.570 -0.268 0.000 2.208 302 I HA -0.335 3.837 4.170 0.004 0.000 0.245 302 I C 2.266 178.275 176.117 -0.180 0.000 1.097 302 I CA 1.329 62.557 61.300 -0.119 0.000 1.363 302 I CB -0.581 37.389 38.000 -0.050 0.000 1.051 302 I HN 0.282 nan 8.210 nan 0.000 0.413 303 D N 0.324 120.579 120.400 -0.242 0.000 2.092 303 D HA -0.215 4.428 4.640 0.004 0.000 0.193 303 D C 2.194 178.266 176.300 -0.382 0.000 0.994 303 D CA 1.588 55.397 54.000 -0.319 0.000 0.828 303 D CB -0.157 40.392 40.800 -0.417 0.000 0.963 303 D HN 0.357 nan 8.370 nan 0.000 0.450 304 H N -0.198 118.661 119.070 -0.352 0.000 2.357 304 H HA -0.052 4.506 4.556 0.004 0.000 0.301 304 H C 2.217 177.371 175.328 -0.289 0.000 1.082 304 H CA 0.644 56.431 56.048 -0.435 0.000 1.342 304 H CB 0.014 29.175 29.762 -1.002 0.000 1.389 304 H HN 0.215 nan 8.280 nan 0.000 0.511 305 I N 0.665 121.135 120.570 -0.167 0.000 2.394 305 I HA -0.174 3.998 4.170 0.004 0.000 0.251 305 I C 2.357 178.348 176.117 -0.210 0.000 1.136 305 I CA 0.748 61.904 61.300 -0.240 0.000 1.425 305 I CB -0.994 36.827 38.000 -0.298 0.000 1.079 305 I HN 0.063 nan 8.210 nan 0.000 0.425 306 S N 0.332 115.931 115.700 -0.168 0.000 2.368 306 S HA -0.235 4.237 4.470 0.004 0.000 0.225 306 S C 1.947 176.478 174.600 -0.114 0.000 1.030 306 S CA 1.446 59.565 58.200 -0.135 0.000 0.999 306 S CB -0.243 62.882 63.200 -0.126 0.000 0.844 306 S HN 0.514 nan 8.310 nan 0.000 0.459 307 E N 0.457 120.589 120.200 -0.113 0.000 2.204 307 E HA -0.114 4.238 4.350 0.004 0.000 0.194 307 E C -0.378 176.188 176.600 -0.057 0.000 0.989 307 E CA 0.777 57.130 56.400 -0.077 0.000 0.824 307 E CB 0.142 29.799 29.700 -0.070 0.000 0.756 307 E HN 0.024 nan 8.360 nan 0.000 0.477 308 K N 0.000 120.355 120.400 -0.075 0.000 2.780 308 K HA 0.000 4.322 4.320 0.004 0.000 0.191 308 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 308 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543