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 1fpi_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.532 175.510 0.036 0.000 1.280 9 N CA 0.000 53.068 53.050 0.030 0.000 0.885 9 N CB 0.000 38.505 38.487 0.029 0.000 1.341 10 I N 3.134 123.732 120.570 0.046 0.000 2.692 10 I HA 0.595 4.765 4.170 -0.000 0.000 0.293 10 I C -1.398 174.767 176.117 0.081 0.000 1.200 10 I CA -0.815 60.520 61.300 0.057 0.000 1.036 10 I CB 1.857 39.886 38.000 0.049 0.000 1.258 10 I HN 0.259 nan 8.210 nan 0.000 0.421 11 V N 5.553 125.531 119.914 0.107 0.000 2.370 11 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 11 V C 0.417 176.629 176.094 0.197 0.000 1.029 11 V CA -0.380 62.016 62.300 0.160 0.000 0.870 11 V CB 1.344 33.289 31.823 0.203 0.000 0.984 11 V HN 0.832 nan 8.190 nan 0.000 0.451 12 T N 1.920 116.583 114.554 0.181 0.000 2.927 12 T HA 0.477 4.826 4.350 -0.000 0.000 0.281 12 T C 0.856 175.644 174.700 0.147 0.000 0.998 12 T CA -0.585 61.614 62.100 0.164 0.000 1.019 12 T CB 1.659 70.588 68.868 0.101 0.000 1.061 12 T HN 0.313 nan 8.240 nan 0.000 0.518 13 L N 1.388 122.611 121.223 0.000 0.000 2.083 13 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 13 L C 2.589 179.411 176.870 -0.080 0.000 1.083 13 L CA 2.067 56.712 54.840 -0.326 0.000 0.752 13 L CB -1.326 40.401 42.059 -0.553 0.000 0.899 13 L HN 0.961 nan 8.230 nan 0.000 0.433 14 T N -0.496 114.053 114.554 -0.009 0.000 2.746 14 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 14 T C 1.980 176.703 174.700 0.039 0.000 1.039 14 T CA 1.672 63.777 62.100 0.008 0.000 1.142 14 T CB -0.271 68.606 68.868 0.015 0.000 0.866 14 T HN 0.371 nan 8.240 nan 0.000 0.444 15 R N -0.087 120.459 120.500 0.076 0.000 2.062 15 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 15 R C 2.272 178.638 176.300 0.110 0.000 1.136 15 R CA 1.315 57.466 56.100 0.084 0.000 0.948 15 R CB -0.566 29.795 30.300 0.103 0.000 0.845 15 R HN 0.387 nan 8.270 nan 0.000 0.430 16 F N 1.228 121.195 119.950 0.028 0.000 2.065 16 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 16 F C 2.038 177.845 175.800 0.012 0.000 1.112 16 F CA 2.016 60.050 58.000 0.057 0.000 1.212 16 F CB -0.520 38.567 39.000 0.146 0.000 0.975 16 F HN -0.157 nan 8.300 nan 0.000 0.476 17 V N 0.362 120.351 119.914 0.126 0.000 2.287 17 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 17 V C 2.355 178.395 176.094 -0.091 0.000 1.053 17 V CA 2.254 64.549 62.300 -0.008 0.000 1.027 17 V CB -0.752 31.073 31.823 0.003 0.000 0.646 17 V HN 0.500 nan 8.190 nan 0.000 0.447 18 M N 0.215 119.783 119.600 -0.054 0.000 2.080 18 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 18 M C 2.017 178.270 176.300 -0.079 0.000 1.068 18 M CA 1.876 57.144 55.300 -0.053 0.000 1.109 18 M CB -0.630 31.955 32.600 -0.025 0.000 1.342 18 M HN 0.371 nan 8.290 nan 0.000 0.405 19 E N -0.950 119.187 120.200 -0.104 0.000 2.110 19 E HA -0.209 4.140 4.350 -0.000 0.000 0.193 19 E C 2.079 178.579 176.600 -0.167 0.000 0.988 19 E CA 1.011 57.340 56.400 -0.118 0.000 0.804 19 E CB -0.086 29.549 29.700 -0.108 0.000 0.745 19 E HN 0.532 nan 8.360 nan 0.000 0.458 20 Q N -0.536 119.101 119.800 -0.272 0.000 2.172 20 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 20 Q C 2.239 178.156 176.000 -0.138 0.000 0.964 20 Q CA 1.295 56.937 55.803 -0.269 0.000 0.855 20 Q CB -0.270 28.209 28.738 -0.431 0.000 0.918 20 Q HN 0.358 nan 8.270 nan 0.000 0.444 21 G N 0.277 109.012 108.800 -0.109 0.000 2.403 21 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 21 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 21 G C 1.656 176.531 174.900 -0.042 0.000 1.154 21 G CA 0.289 45.354 45.100 -0.058 0.000 0.784 21 G HN 0.235 nan 8.290 nan 0.000 0.538 22 R N 0.325 120.794 120.500 -0.052 0.000 2.066 22 R HA 0.075 4.414 4.340 -0.000 0.000 0.232 22 R C 2.606 178.886 176.300 -0.033 0.000 1.131 22 R CA 1.297 57.375 56.100 -0.037 0.000 0.955 22 R CB -0.139 30.139 30.300 -0.037 0.000 0.851 22 R HN 0.244 nan 8.270 nan 0.000 0.432 23 K N -0.283 120.089 120.400 -0.047 0.000 2.147 23 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 23 K C 1.685 178.271 176.600 -0.023 0.000 1.049 23 K CA 1.360 57.625 56.287 -0.037 0.000 0.936 23 K CB 0.004 32.474 32.500 -0.051 0.000 0.722 23 K HN 0.143 nan 8.250 nan 0.000 0.446 24 A N 1.095 123.900 122.820 -0.024 0.000 2.251 24 A HA 0.014 4.334 4.320 -0.000 0.000 0.209 24 A C -0.027 177.559 177.584 0.003 0.000 1.187 24 A CA -0.111 51.923 52.037 -0.006 0.000 0.823 24 A CB -0.326 18.673 19.000 -0.002 0.000 0.846 24 A HN 0.299 nan 8.150 nan 0.000 0.486 25 R N -0.964 119.535 120.500 -0.002 0.000 3.322 25 R HA -0.181 4.159 4.340 -0.000 0.000 0.253 25 R C 0.644 176.951 176.300 0.011 0.000 0.987 25 R CA 0.307 56.409 56.100 0.003 0.000 0.666 25 R CB -2.456 27.847 30.300 0.004 0.000 1.072 25 R HN 0.590 nan 8.270 nan 0.000 0.447 26 G N -0.024 108.784 108.800 0.014 0.000 2.572 26 G HA2 0.232 4.192 3.960 -0.000 0.000 0.261 26 G HA3 0.232 4.192 3.960 -0.000 0.000 0.261 26 G C 1.236 176.152 174.900 0.026 0.000 1.197 26 G CA 0.045 45.163 45.100 0.030 0.000 0.870 26 G HN 0.281 nan 8.290 nan 0.000 0.548 27 T N -2.964 111.612 114.554 0.038 0.000 3.035 27 T HA 0.264 4.614 4.350 -0.000 0.000 0.268 27 T C 1.779 176.495 174.700 0.027 0.000 1.109 27 T CA 1.161 63.278 62.100 0.029 0.000 1.119 27 T CB -0.008 68.879 68.868 0.032 0.000 0.900 27 T HN 2.108 nan 8.240 nan 0.000 0.503 28 G N 0.887 109.708 108.800 0.035 0.000 2.163 28 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 28 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 28 G C 0.482 175.407 174.900 0.041 0.000 0.991 28 G CA 0.492 45.606 45.100 0.023 0.000 0.653 28 G HN 0.581 nan 8.290 nan 0.000 0.518 29 E N -0.510 119.740 120.200 0.083 0.000 2.072 29 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 29 E C 2.374 179.051 176.600 0.128 0.000 0.982 29 E CA 1.089 57.567 56.400 0.131 0.000 0.803 29 E CB -0.126 29.689 29.700 0.192 0.000 0.755 29 E HN 0.580 nan 8.360 nan 0.000 0.453 30 M N -0.059 119.603 119.600 0.104 0.000 2.349 30 M HA -0.081 4.399 4.480 -0.000 0.000 0.266 30 M C 1.671 177.905 176.300 -0.110 0.000 1.076 30 M CA 1.109 56.341 55.300 -0.113 0.000 1.126 30 M CB 0.193 32.675 32.600 -0.195 0.000 1.392 30 M HN 0.085 nan 8.290 nan 0.000 0.440 31 T N 0.021 114.547 114.554 -0.046 0.000 2.857 31 T HA -0.162 4.187 4.350 -0.000 0.000 0.266 31 T C 1.559 176.228 174.700 -0.051 0.000 1.048 31 T CA 1.251 63.321 62.100 -0.052 0.000 1.139 31 T CB -0.106 68.743 68.868 -0.033 0.000 0.874 31 T HN 0.363 nan 8.240 nan 0.000 0.455 32 Q N 0.620 120.405 119.800 -0.024 0.000 2.124 32 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 32 Q C 2.060 178.038 176.000 -0.037 0.000 0.977 32 Q CA 1.054 56.850 55.803 -0.012 0.000 0.850 32 Q CB -0.592 28.162 28.738 0.027 0.000 0.901 32 Q HN 0.402 nan 8.270 nan 0.000 0.429 33 L N -0.499 120.687 121.223 -0.061 0.000 2.005 33 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 33 L C 1.882 178.649 176.870 -0.171 0.000 1.072 33 L CA 1.698 56.471 54.840 -0.113 0.000 0.744 33 L CB -0.568 41.390 42.059 -0.168 0.000 0.895 33 L HN 0.328 nan 8.230 nan 0.000 0.433 34 L N -0.632 120.486 121.223 -0.176 0.000 2.191 34 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 34 L C 2.098 178.860 176.870 -0.181 0.000 1.103 34 L CA 1.503 56.224 54.840 -0.198 0.000 0.769 34 L CB -0.657 41.313 42.059 -0.149 0.000 0.908 34 L HN 0.449 nan 8.230 nan 0.000 0.438 35 N N -1.052 117.574 118.700 -0.124 0.000 2.300 35 N HA -0.104 4.636 4.740 -0.000 0.000 0.179 35 N C 1.889 177.342 175.510 -0.094 0.000 1.016 35 N CA 0.845 53.838 53.050 -0.094 0.000 0.876 35 N CB 0.162 38.614 38.487 -0.057 0.000 0.979 35 N HN 0.144 nan 8.380 nan 0.000 0.432 36 S N 0.790 116.426 115.700 -0.106 0.000 2.406 36 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 36 S C 1.877 176.383 174.600 -0.156 0.000 1.020 36 S CA 0.528 58.665 58.200 -0.104 0.000 0.965 36 S CB -0.041 63.104 63.200 -0.091 0.000 0.798 36 S HN 0.248 nan 8.310 nan 0.000 0.488 37 L N 0.662 121.745 121.223 -0.233 0.000 2.056 37 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 37 L C 2.752 179.472 176.870 -0.250 0.000 1.078 37 L CA 1.012 55.651 54.840 -0.335 0.000 0.749 37 L CB -0.456 41.270 42.059 -0.555 0.000 0.901 37 L HN 0.489 nan 8.230 nan 0.000 0.433 38 C N -0.469 118.708 119.300 -0.204 0.000 2.413 38 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 38 C C 2.865 177.888 174.990 0.054 0.000 1.248 38 C CA 1.832 60.792 59.018 -0.097 0.000 1.742 38 C CB -0.717 26.977 27.740 -0.076 0.000 2.017 38 C HN 0.523 nan 8.230 nan 0.000 0.481 39 T N 0.668 115.217 114.554 -0.008 0.000 2.777 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 39 T C 2.161 176.857 174.700 -0.006 0.000 1.040 39 T CA 1.648 63.751 62.100 0.004 0.000 1.141 39 T CB -0.520 68.334 68.868 -0.022 0.000 0.868 39 T HN 0.722 nan 8.240 nan 0.000 0.444 40 A N 0.908 123.697 122.820 -0.050 0.000 1.902 40 A HA -0.056 4.263 4.320 -0.000 0.000 0.217 40 A C 2.551 180.132 177.584 -0.005 0.000 1.181 40 A CA 1.335 53.336 52.037 -0.061 0.000 0.623 40 A CB -1.023 17.896 19.000 -0.134 0.000 0.818 40 A HN 0.351 nan 8.150 nan 0.000 0.443 41 V N 0.106 120.044 119.914 0.039 0.000 2.407 41 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 41 V C 2.444 178.657 176.094 0.199 0.000 1.055 41 V CA 2.308 64.713 62.300 0.175 0.000 1.049 41 V CB -0.595 31.356 31.823 0.213 0.000 0.662 41 V HN 0.542 nan 8.190 nan 0.000 0.455 42 K N -0.003 120.498 120.400 0.168 0.000 2.097 42 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 42 K C 2.274 178.866 176.600 -0.014 0.000 1.050 42 K CA 1.331 57.657 56.287 0.064 0.000 0.938 42 K CB -0.317 32.193 32.500 0.016 0.000 0.718 42 K HN 0.481 nan 8.250 nan 0.000 0.442 43 A N 1.426 124.237 122.820 -0.015 0.000 1.898 43 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 43 A C 2.071 179.609 177.584 -0.077 0.000 1.181 43 A CA 1.130 53.141 52.037 -0.043 0.000 0.620 43 A CB -0.464 18.515 19.000 -0.036 0.000 0.819 43 A HN 0.147 nan 8.150 nan 0.000 0.442 44 I N -1.003 119.515 120.570 -0.087 0.000 2.252 44 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 44 I C 2.790 178.683 176.117 -0.374 0.000 1.102 44 I CA 1.342 62.539 61.300 -0.172 0.000 1.385 44 I CB -0.346 37.590 38.000 -0.107 0.000 1.064 44 I HN 0.372 nan 8.210 nan 0.000 0.414 45 S N 0.306 115.760 115.700 -0.411 0.000 2.359 45 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 45 S C 2.103 176.551 174.600 -0.253 0.000 1.035 45 S CA 2.395 60.315 58.200 -0.467 0.000 1.018 45 S CB -0.320 62.799 63.200 -0.135 0.000 0.876 45 S HN 0.421 nan 8.310 nan 0.000 0.448 46 T N 1.722 116.183 114.554 -0.155 0.000 2.746 46 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 46 T C 1.985 176.629 174.700 -0.094 0.000 1.039 46 T CA 1.337 63.376 62.100 -0.101 0.000 1.142 46 T CB -0.576 68.249 68.868 -0.072 0.000 0.866 46 T HN 0.518 nan 8.240 nan 0.000 0.444 47 A N 0.635 123.389 122.820 -0.109 0.000 1.930 47 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 47 A C 2.527 180.061 177.584 -0.084 0.000 1.175 47 A CA 1.031 53.020 52.037 -0.080 0.000 0.627 47 A CB -0.769 18.187 19.000 -0.074 0.000 0.815 47 A HN 0.367 nan 8.150 nan 0.000 0.443 48 V N 0.640 120.465 119.914 -0.147 0.000 2.427 48 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 48 V C 2.207 178.260 176.094 -0.068 0.000 1.051 48 V CA 1.679 63.904 62.300 -0.125 0.000 1.048 48 V CB -0.719 30.958 31.823 -0.243 0.000 0.666 48 V HN 0.505 nan 8.190 nan 0.000 0.456 49 R N 0.320 120.777 120.500 -0.073 0.000 2.328 49 R HA 0.045 4.385 4.340 -0.000 0.000 0.200 49 R C 0.389 176.674 176.300 -0.025 0.000 0.983 49 R CA -0.015 56.062 56.100 -0.038 0.000 1.062 49 R CB -0.187 30.090 30.300 -0.038 0.000 0.956 49 R HN 0.379 nan 8.270 nan 0.000 0.479 50 K N -0.946 119.441 120.400 -0.021 0.000 3.230 50 K HA -0.150 4.170 4.320 -0.000 0.000 0.285 50 K C -0.193 176.409 176.600 0.004 0.000 1.196 50 K CA 0.974 57.260 56.287 -0.002 0.000 0.838 50 K CB -2.402 30.099 32.500 0.002 0.000 1.262 50 K HN 0.408 nan 8.250 nan 0.000 0.492 51 A N 0.318 123.135 122.820 -0.005 0.000 2.492 51 A HA 0.474 4.794 4.320 -0.000 0.000 0.254 51 A C 1.523 179.124 177.584 0.030 0.000 1.091 51 A CA 1.124 53.164 52.037 0.005 0.000 0.768 51 A CB 0.084 19.079 19.000 -0.008 0.000 1.028 51 A HN 1.202 nan 8.150 nan 0.000 0.498 52 G N 1.801 110.635 108.800 0.057 0.000 2.132 52 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 52 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 52 G C 0.692 175.675 174.900 0.138 0.000 0.989 52 G CA 0.484 45.655 45.100 0.118 0.000 0.676 52 G HN 1.294 nan 8.290 nan 0.000 0.522 53 I N 1.001 121.632 120.570 0.101 0.000 2.493 53 I HA 0.239 4.409 4.170 -0.000 0.000 0.254 53 I C 2.710 178.953 176.117 0.210 0.000 1.160 53 I CA 2.284 63.674 61.300 0.149 0.000 1.445 53 I CB -0.345 37.708 38.000 0.088 0.000 1.086 53 I HN 0.496 nan 8.210 nan 0.000 0.433 54 A N -0.415 122.465 122.820 0.101 0.000 1.908 54 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 54 A C 2.168 179.796 177.584 0.075 0.000 1.181 54 A CA 2.220 54.288 52.037 0.052 0.000 0.627 54 A CB -1.277 17.685 19.000 -0.063 0.000 0.818 54 A HN 0.622 nan 8.150 nan 0.000 0.445 55 H N -1.153 117.968 119.070 0.085 0.000 2.421 55 H HA 0.000 4.556 4.556 -0.000 0.000 0.298 55 H C 1.900 177.261 175.328 0.055 0.000 1.087 55 H CA 1.469 57.551 56.048 0.057 0.000 1.330 55 H CB -0.080 29.701 29.762 0.031 0.000 1.388 55 H HN 0.424 nan 8.280 nan 0.000 0.526 56 L N -0.264 121.079 121.223 0.200 0.000 2.201 56 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 56 L C 0.588 177.402 176.870 -0.095 0.000 1.105 56 L CA 1.023 55.896 54.840 0.055 0.000 0.775 56 L CB 0.066 42.168 42.059 0.072 0.000 0.913 56 L HN 0.324 nan 8.230 nan 0.000 0.440 57 Y N -0.127 120.184 120.300 0.018 0.000 2.645 57 Y HA 0.330 4.880 4.550 -0.000 0.000 0.307 57 Y C 1.397 177.292 175.900 -0.007 0.000 1.151 57 Y CA 0.015 58.116 58.100 0.001 0.000 1.291 57 Y CB -0.024 38.432 38.460 -0.007 0.000 1.135 57 Y HN 0.184 nan 8.280 nan 0.000 0.523 58 G N 0.969 109.808 108.800 0.066 0.000 2.295 58 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.287 58 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.287 58 G C 1.115 176.025 174.900 0.016 0.000 1.055 58 G CA 0.663 45.787 45.100 0.039 0.000 0.922 58 G HN 0.630 nan 8.290 nan 0.000 0.503 59 I N -0.993 119.558 120.570 -0.032 0.000 2.394 59 I HA 0.173 4.343 4.170 -0.000 0.000 0.251 59 I C 2.272 178.335 176.117 -0.090 0.000 1.136 59 I CA 2.077 63.316 61.300 -0.102 0.000 1.425 59 I CB 0.066 37.925 38.000 -0.234 0.000 1.079 59 I HN 0.440 nan 8.210 nan 0.000 0.425 60 A N -0.114 122.676 122.820 -0.050 0.000 2.469 60 A HA 0.595 4.915 4.320 -0.000 0.000 0.245 60 A C 0.706 178.325 177.584 0.060 0.000 1.221 60 A CA 0.376 52.433 52.037 0.032 0.000 0.946 60 A CB 0.092 19.174 19.000 0.136 0.000 1.049 60 A HN 0.550 nan 8.150 nan 0.000 0.529 73 L N 3.396 124.630 121.223 0.018 0.000 2.079 73 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 73 L C 1.337 178.223 176.870 0.026 0.000 1.081 73 L CA 3.053 57.904 54.840 0.018 0.000 0.752 73 L CB -0.618 41.453 42.059 0.020 0.000 0.896 73 L HN 0.380 nan 8.230 nan 0.000 0.433 74 D N -2.184 118.237 120.400 0.034 0.000 2.178 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 74 D C 1.962 178.287 176.300 0.041 0.000 0.974 74 D CA 1.126 55.153 54.000 0.045 0.000 0.841 74 D CB -0.524 40.301 40.800 0.041 0.000 0.953 74 D HN 0.214 nan 8.370 nan 0.000 0.478 75 V N 0.517 120.448 119.914 0.028 0.000 2.358 75 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 75 V C 2.309 178.417 176.094 0.024 0.000 1.047 75 V CA 1.186 63.500 62.300 0.023 0.000 1.035 75 V CB -0.531 31.300 31.823 0.014 0.000 0.658 75 V HN 0.207 nan 8.190 nan 0.000 0.452 76 L N 0.261 121.495 121.223 0.017 0.000 2.046 76 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 76 L C 2.466 179.344 176.870 0.014 0.000 1.077 76 L CA 2.198 57.044 54.840 0.009 0.000 0.747 76 L CB -0.802 41.257 42.059 -0.001 0.000 0.896 76 L HN 0.266 nan 8.230 nan 0.000 0.432 77 S N -0.117 115.599 115.700 0.027 0.000 2.382 77 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 77 S C 1.809 176.451 174.600 0.069 0.000 1.027 77 S CA 1.417 59.643 58.200 0.044 0.000 0.991 77 S CB -0.609 62.635 63.200 0.074 0.000 0.823 77 S HN 0.617 nan 8.310 nan 0.000 0.469 78 N N 1.627 120.381 118.700 0.090 0.000 2.084 78 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 78 N C 1.201 176.771 175.510 0.100 0.000 1.030 78 N CA 1.546 54.681 53.050 0.141 0.000 0.849 78 N CB -0.317 38.231 38.487 0.101 0.000 1.012 78 N HN 0.189 nan 8.380 nan 0.000 0.423 79 D N 0.118 120.549 120.400 0.051 0.000 2.117 79 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 79 D C 2.059 178.360 176.300 0.001 0.000 0.987 79 D CA 0.617 54.633 54.000 0.025 0.000 0.829 79 D CB -0.278 40.529 40.800 0.012 0.000 0.961 79 D HN 0.319 nan 8.370 nan 0.000 0.460 80 L N 0.416 121.634 121.223 -0.009 0.000 1.994 80 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 80 L C 2.627 179.452 176.870 -0.076 0.000 1.071 80 L CA 0.829 55.647 54.840 -0.036 0.000 0.745 80 L CB -0.447 41.592 42.059 -0.034 0.000 0.892 80 L HN -0.056 nan 8.230 nan 0.000 0.431 81 V N 0.103 119.951 119.914 -0.109 0.000 2.295 81 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 81 V C 2.316 178.264 176.094 -0.244 0.000 1.049 81 V CA 1.937 64.074 62.300 -0.271 0.000 1.024 81 V CB -0.405 31.108 31.823 -0.517 0.000 0.648 81 V HN 0.322 nan 8.190 nan 0.000 0.447 82 I N 0.247 120.767 120.570 -0.083 0.000 2.163 82 I HA -0.265 3.904 4.170 -0.000 0.000 0.243 82 I C 2.458 178.554 176.117 -0.035 0.000 1.085 82 I CA 1.759 63.066 61.300 0.011 0.000 1.347 82 I CB -0.504 37.558 38.000 0.104 0.000 1.044 82 I HN 0.421 nan 8.210 nan 0.000 0.408 83 N N 0.316 118.991 118.700 -0.041 0.000 2.171 83 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 83 N C 1.926 177.397 175.510 -0.065 0.000 1.021 83 N CA 1.155 54.176 53.050 -0.048 0.000 0.854 83 N CB 0.099 38.565 38.487 -0.034 0.000 0.994 83 N HN 0.151 nan 8.380 nan 0.000 0.426 84 V N 2.148 122.015 119.914 -0.078 0.000 2.515 84 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 84 V C 2.408 178.445 176.094 -0.095 0.000 1.058 84 V CA 1.068 63.320 62.300 -0.081 0.000 1.064 84 V CB -0.386 31.380 31.823 -0.095 0.000 0.675 84 V HN 0.251 nan 8.190 nan 0.000 0.461 85 L N -0.590 120.557 121.223 -0.127 0.000 2.044 85 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 85 L C 2.615 179.432 176.870 -0.090 0.000 1.075 85 L CA 1.610 56.377 54.840 -0.122 0.000 0.747 85 L CB -0.587 41.379 42.059 -0.154 0.000 0.903 85 L HN 0.255 nan 8.230 nan 0.000 0.435 86 K N -0.235 120.106 120.400 -0.099 0.000 2.103 86 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 86 K C 1.970 178.417 176.600 -0.256 0.000 1.048 86 K CA 1.412 57.608 56.287 -0.151 0.000 0.930 86 K CB -0.116 32.302 32.500 -0.136 0.000 0.716 86 K HN 0.124 nan 8.250 nan 0.000 0.444 87 S N 0.679 116.284 115.700 -0.159 0.000 2.603 87 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 87 S C 1.678 176.346 174.600 0.113 0.000 0.972 87 S CA 0.881 59.028 58.200 -0.088 0.000 0.935 87 S CB -0.052 63.153 63.200 0.007 0.000 0.769 87 S HN 0.385 nan 8.310 nan 0.000 0.536 88 S N 0.495 116.227 115.700 0.054 0.000 2.501 88 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 88 S C 0.683 175.476 174.600 0.322 0.000 0.997 88 S CA -0.146 58.147 58.200 0.154 0.000 0.919 88 S CB -0.713 62.511 63.200 0.039 0.000 0.778 88 S HN 0.357 nan 8.310 nan 0.000 0.523 89 F N 0.195 120.150 119.950 0.008 0.000 3.084 89 F HA -0.256 4.271 4.527 -0.000 0.000 0.286 89 F C 1.191 177.013 175.800 0.038 0.000 0.855 89 F CA 0.401 58.412 58.000 0.019 0.000 1.091 89 F CB -1.711 37.296 39.000 0.012 0.000 1.177 89 F HN 0.443 nan 8.300 nan 0.000 0.542 90 A N -1.174 121.748 122.820 0.169 0.000 2.508 90 A HA 0.485 4.805 4.320 -0.000 0.000 0.250 90 A C 0.903 178.607 177.584 0.200 0.000 1.208 90 A CA 0.714 52.866 52.037 0.192 0.000 0.960 90 A CB 0.226 19.340 19.000 0.189 0.000 1.099 90 A HN 0.395 nan 8.150 nan 0.000 0.542 91 T N -3.808 110.814 114.554 0.113 0.000 2.908 91 T HA 0.452 4.802 4.350 -0.000 0.000 0.290 91 T C 0.606 175.341 174.700 0.058 0.000 1.034 91 T CA -0.030 62.135 62.100 0.108 0.000 1.010 91 T CB 1.404 70.326 68.868 0.091 0.000 1.068 91 T HN 0.679 nan 8.240 nan 0.000 0.481 92 C N 0.563 119.901 119.300 0.064 0.000 3.294 92 C HA 0.684 5.144 4.460 -0.000 0.000 0.441 92 C C -0.018 174.996 174.990 0.039 0.000 1.364 92 C CA -0.376 58.663 59.018 0.035 0.000 2.059 92 C CB -0.669 27.084 27.740 0.021 0.000 2.925 92 C HN 0.673 nan 8.230 nan 0.000 0.633 93 V N 1.939 121.892 119.914 0.065 0.000 2.733 93 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 93 V C -1.071 175.087 176.094 0.107 0.000 1.084 93 V CA -0.203 62.136 62.300 0.066 0.000 0.905 93 V CB 1.940 33.793 31.823 0.051 0.000 1.010 93 V HN 0.383 nan 8.190 nan 0.000 0.424 94 L N 4.640 125.925 121.223 0.103 0.000 2.385 94 L HA 0.741 5.081 4.340 -0.000 0.000 0.273 94 L C -0.912 175.994 176.870 0.059 0.000 0.990 94 L CA -0.852 54.084 54.840 0.161 0.000 0.821 94 L CB 2.241 44.440 42.059 0.233 0.000 1.279 94 L HN 0.349 nan 8.230 nan 0.000 0.412 95 V N 1.810 121.723 119.914 -0.002 0.000 2.378 95 V HA 0.520 4.640 4.120 -0.000 0.000 0.288 95 V C -0.092 175.685 176.094 -0.529 0.000 1.016 95 V CA -0.272 61.942 62.300 -0.142 0.000 0.840 95 V CB 1.892 33.709 31.823 -0.011 0.000 0.994 95 V HN 0.805 nan 8.190 nan 0.000 0.431 96 T N 2.848 117.048 114.554 -0.591 0.000 2.885 96 T HA 0.281 4.631 4.350 -0.000 0.000 0.285 96 T C 0.976 175.293 174.700 -0.638 0.000 1.019 96 T CA -0.438 61.106 62.100 -0.926 0.000 1.010 96 T CB 2.421 70.852 68.868 -0.729 0.000 1.022 96 T HN 0.816 nan 8.240 nan 0.000 0.466 97 E N 0.906 120.583 120.200 -0.873 0.000 2.150 97 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 97 E C 1.239 177.680 176.600 -0.266 0.000 0.985 97 E CA 1.010 57.069 56.400 -0.568 0.000 0.814 97 E CB 0.210 29.669 29.700 -0.401 0.000 0.752 97 E HN 0.475 nan 8.360 nan 0.000 0.466 98 E N 0.942 121.009 120.200 -0.221 0.000 2.347 98 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 98 E C -0.238 176.302 176.600 -0.099 0.000 1.008 98 E CA 0.544 56.871 56.400 -0.123 0.000 0.852 98 E CB 0.043 29.702 29.700 -0.069 0.000 0.783 98 E HN 0.317 nan 8.360 nan 0.000 0.505 99 D N 0.924 121.266 120.400 -0.097 0.000 2.256 99 D HA 0.057 4.697 4.640 -0.000 0.000 0.240 99 D C 0.968 177.313 176.300 0.076 0.000 1.062 99 D CA -0.220 53.766 54.000 -0.023 0.000 0.832 99 D CB 2.225 43.011 40.800 -0.024 0.000 1.135 99 D HN -0.100 nan 8.370 nan 0.000 0.484 100 K N 2.557 122.987 120.400 0.051 0.000 2.020 100 K HA -0.183 4.137 4.320 -0.000 0.000 0.212 100 K C 0.097 176.830 176.600 0.221 0.000 1.050 100 K CA 1.241 57.594 56.287 0.109 0.000 0.929 100 K CB 0.201 32.727 32.500 0.044 0.000 0.714 100 K HN 0.316 nan 8.250 nan 0.000 0.443 101 N N -0.873 117.892 118.700 0.110 0.000 2.459 101 N HA 0.349 5.089 4.740 -0.000 0.000 0.288 101 N C -1.380 174.148 175.510 0.030 0.000 1.186 101 N CA -0.485 52.602 53.050 0.062 0.000 0.917 101 N CB 1.725 40.232 38.487 0.033 0.000 1.219 101 N HN 0.265 nan 8.380 nan 0.000 0.525 102 A N 0.625 123.442 122.820 -0.004 0.000 2.407 102 A HA 0.385 4.705 4.320 -0.000 0.000 0.248 102 A C -0.412 177.174 177.584 0.004 0.000 1.082 102 A CA -0.164 51.865 52.037 -0.013 0.000 0.785 102 A CB -0.270 18.718 19.000 -0.021 0.000 1.020 102 A HN 0.567 nan 8.150 nan 0.000 0.489 103 I N 3.124 123.702 120.570 0.013 0.000 2.301 103 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 103 I C -0.227 175.904 176.117 0.025 0.000 1.046 103 I CA 0.101 61.415 61.300 0.023 0.000 1.282 103 I CB 0.684 38.709 38.000 0.043 0.000 1.409 103 I HN 0.319 nan 8.210 nan 0.000 0.484 104 I N 7.461 128.039 120.570 0.013 0.000 2.325 104 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 104 I C 0.362 176.480 176.117 0.002 0.000 1.019 104 I CA -0.529 60.776 61.300 0.009 0.000 1.302 104 I CB 0.900 38.902 38.000 0.004 0.000 1.401 104 I HN 0.115 nan 8.210 nan 0.000 0.485 105 V N 6.664 126.577 119.914 -0.001 0.000 2.740 105 V HA -0.034 4.086 4.120 -0.000 0.000 0.303 105 V C 0.701 176.777 176.094 -0.031 0.000 1.054 105 V CA -0.487 61.799 62.300 -0.023 0.000 1.106 105 V CB 0.252 32.056 31.823 -0.031 0.000 0.957 105 V HN 0.673 nan 8.190 nan 0.000 0.486 106 E N 7.387 127.558 120.200 -0.049 0.000 2.452 106 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 106 E C -1.396 175.184 176.600 -0.033 0.000 0.987 106 E CA -0.831 55.545 56.400 -0.041 0.000 0.926 106 E CB 0.164 29.831 29.700 -0.055 0.000 0.934 106 E HN 0.458 nan 8.360 nan 0.000 0.452 107 P HA -0.204 nan 4.420 nan 0.000 0.222 107 P C 0.149 177.465 177.300 0.026 0.000 1.142 107 P CA 1.222 64.326 63.100 0.007 0.000 0.788 107 P CB 0.406 32.112 31.700 0.011 0.000 0.767 108 E N 0.830 121.043 120.200 0.023 0.000 2.072 108 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 108 E C 1.468 178.143 176.600 0.125 0.000 0.982 108 E CA 1.233 57.680 56.400 0.078 0.000 0.803 108 E CB -0.491 29.252 29.700 0.072 0.000 0.755 108 E HN 0.396 nan 8.360 nan 0.000 0.453 109 K N 0.411 120.754 120.400 -0.096 0.000 2.437 109 K HA 0.195 4.515 4.320 -0.000 0.000 0.205 109 K C 0.138 176.662 176.600 -0.127 0.000 1.026 109 K CA -0.288 55.760 56.287 -0.398 0.000 1.153 109 K CB 0.554 32.523 32.500 -0.885 0.000 0.863 109 K HN -0.104 nan 8.250 nan 0.000 0.502 110 R N 1.349 121.848 120.500 -0.002 0.000 2.401 110 R HA 0.105 4.445 4.340 -0.000 0.000 0.299 110 R C 0.120 176.457 176.300 0.062 0.000 1.064 110 R CA 0.049 56.161 56.100 0.019 0.000 1.000 110 R CB 0.471 30.781 30.300 0.016 0.000 0.973 110 R HN 0.269 nan 8.270 nan 0.000 0.438 111 G N 1.912 110.747 108.800 0.058 0.000 2.971 111 G HA2 0.164 4.124 3.960 -0.000 0.000 0.235 111 G HA3 0.164 4.124 3.960 -0.000 0.000 0.235 111 G C -0.342 174.564 174.900 0.010 0.000 1.351 111 G CA -0.524 44.619 45.100 0.072 0.000 1.039 111 G HN 0.670 nan 8.290 nan 0.000 0.563 112 K N -1.438 118.922 120.400 -0.068 0.000 2.358 112 K HA 0.295 4.614 4.320 -0.000 0.000 0.200 112 K C -0.855 175.562 176.600 -0.306 0.000 1.030 112 K CA -0.220 55.936 56.287 -0.217 0.000 1.097 112 K CB 0.182 32.478 32.500 -0.340 0.000 0.862 112 K HN 0.321 nan 8.250 nan 0.000 0.534 113 Y N 0.819 121.148 120.300 0.049 0.000 2.387 113 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 113 Y C -0.116 175.833 175.900 0.082 0.000 1.133 113 Y CA -1.168 56.971 58.100 0.065 0.000 1.152 113 Y CB 1.872 40.362 38.460 0.050 0.000 1.215 113 Y HN -0.295 nan 8.280 nan 0.000 0.466 114 V N 3.885 123.988 119.914 0.314 0.000 2.384 114 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 114 V C -0.722 175.552 176.094 0.300 0.000 1.020 114 V CA -0.863 61.595 62.300 0.263 0.000 0.850 114 V CB 1.249 33.220 31.823 0.247 0.000 0.987 114 V HN 0.505 nan 8.190 nan 0.000 0.436 115 V N 3.955 124.023 119.914 0.257 0.000 2.409 115 V HA 0.403 4.522 4.120 -0.000 0.000 0.291 115 V C -0.123 176.190 176.094 0.365 0.000 1.020 115 V CA -0.453 62.011 62.300 0.273 0.000 0.848 115 V CB 1.581 33.526 31.823 0.204 0.000 0.990 115 V HN 0.958 nan 8.190 nan 0.000 0.430 116 C N 6.425 125.937 119.300 0.353 0.000 2.329 116 C HA 0.913 5.373 4.460 -0.000 0.000 0.329 116 C C -0.200 175.039 174.990 0.415 0.000 1.275 116 C CA -0.771 58.439 59.018 0.320 0.000 1.726 116 C CB -0.284 27.667 27.740 0.353 0.000 2.291 116 C HN 0.874 nan 8.230 nan 0.000 0.514 117 F N 0.203 120.236 119.950 0.137 0.000 2.713 117 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 117 F C -1.284 174.491 175.800 -0.041 0.000 1.141 117 F CA -1.035 57.040 58.000 0.124 0.000 0.939 117 F CB 1.157 40.230 39.000 0.121 0.000 1.325 117 F HN 0.321 nan 8.300 nan 0.000 0.453 118 D N 2.921 123.480 120.400 0.265 0.000 2.440 118 D HA 0.380 5.019 4.640 -0.000 0.000 0.252 118 D C -1.861 174.609 176.300 0.283 0.000 1.180 118 D CA -2.561 51.508 54.000 0.115 0.000 0.894 118 D CB 2.080 42.990 40.800 0.183 0.000 1.111 118 D HN 0.282 nan 8.370 nan 0.000 0.544 119 P HA -0.118 nan 4.420 nan 0.000 0.215 119 P C 0.303 177.741 177.300 0.229 0.000 1.157 119 P CA 0.553 63.840 63.100 0.311 0.000 0.874 119 P CB 0.842 32.710 31.700 0.280 0.000 0.790 120 L N -0.136 121.191 121.223 0.174 0.000 2.529 120 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 120 L C -1.164 175.777 176.870 0.119 0.000 0.997 120 L CA -0.843 54.099 54.840 0.169 0.000 0.885 120 L CB 1.144 43.290 42.059 0.145 0.000 1.185 120 L HN -0.284 nan 8.230 nan 0.000 0.442 121 D N 3.114 123.577 120.400 0.105 0.000 2.302 121 D HA 0.571 5.211 4.640 -0.000 0.000 0.248 121 D C 1.030 177.361 176.300 0.052 0.000 1.094 121 D CA 1.167 55.208 54.000 0.068 0.000 0.897 121 D CB 1.151 41.977 40.800 0.043 0.000 1.200 121 D HN 0.852 nan 8.370 nan 0.000 0.429 122 G N 2.163 110.991 108.800 0.046 0.000 2.165 122 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.226 122 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.226 122 G C 1.104 176.036 174.900 0.053 0.000 1.035 122 G CA 0.378 45.502 45.100 0.041 0.000 0.744 122 G HN 0.445 nan 8.290 nan 0.000 0.501 123 S N 0.285 116.020 115.700 0.058 0.000 2.419 123 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 123 S C 2.611 177.241 174.600 0.051 0.000 1.019 123 S CA 2.006 60.240 58.200 0.056 0.000 0.982 123 S CB -0.225 63.005 63.200 0.050 0.000 0.789 123 S HN 1.415 nan 8.310 nan 0.000 0.490 124 S N 2.627 118.359 115.700 0.053 0.000 2.402 124 S HA -0.011 4.458 4.470 -0.000 0.000 0.229 124 S C 1.430 176.060 174.600 0.049 0.000 1.021 124 S CA 0.671 58.903 58.200 0.053 0.000 0.974 124 S CB -0.392 62.846 63.200 0.064 0.000 0.800 124 S HN 0.487 nan 8.310 nan 0.000 0.484 125 N N 1.629 120.358 118.700 0.048 0.000 2.494 125 N HA 0.194 4.934 4.740 -0.000 0.000 0.182 125 N C 1.540 177.074 175.510 0.041 0.000 1.076 125 N CA 0.566 53.641 53.050 0.041 0.000 0.908 125 N CB -0.336 38.170 38.487 0.033 0.000 0.967 125 N HN 0.465 nan 8.380 nan 0.000 0.449 126 I N 1.675 122.273 120.570 0.046 0.000 2.087 126 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 126 I C 1.473 177.614 176.117 0.039 0.000 1.054 126 I CA 1.529 62.856 61.300 0.045 0.000 1.311 126 I CB -0.343 37.684 38.000 0.046 0.000 1.024 126 I HN -0.026 nan 8.210 nan 0.000 0.402 127 D N 0.363 120.786 120.400 0.038 0.000 2.221 127 D HA -0.156 4.483 4.640 -0.000 0.000 0.204 127 D C 1.865 178.184 176.300 0.031 0.000 0.982 127 D CA 1.145 55.166 54.000 0.035 0.000 0.857 127 D CB -0.341 40.480 40.800 0.035 0.000 0.934 127 D HN 0.426 nan 8.370 nan 0.000 0.475 128 C N -0.156 119.162 119.300 0.031 0.000 2.697 128 C HA 0.289 4.749 4.460 -0.000 0.000 0.267 128 C C 1.267 176.271 174.990 0.023 0.000 1.278 128 C CA -0.452 58.582 59.018 0.026 0.000 1.708 128 C CB -1.234 26.522 27.740 0.027 0.000 1.860 128 C HN 0.406 nan 8.230 nan 0.000 0.589 129 L N -0.754 120.485 121.223 0.027 0.000 4.232 129 L HA -0.174 4.166 4.340 -0.000 0.000 0.415 129 L C 0.206 177.093 176.870 0.028 0.000 1.168 129 L CA -0.145 54.710 54.840 0.026 0.000 0.966 129 L CB -2.196 39.875 42.059 0.019 0.000 2.052 129 L HN 0.246 nan 8.230 nan 0.000 0.887 130 V N 0.008 119.938 119.914 0.028 0.000 2.775 130 V HA 0.153 4.273 4.120 -0.000 0.000 0.299 130 V C 1.330 177.442 176.094 0.030 0.000 1.062 130 V CA 0.070 62.383 62.300 0.022 0.000 1.063 130 V CB 1.684 33.515 31.823 0.013 0.000 0.994 130 V HN 0.326 nan 8.190 nan 0.000 0.483 131 S N 4.785 120.498 115.700 0.023 0.000 2.563 131 S HA 0.236 4.706 4.470 -0.000 0.000 0.294 131 S C -0.055 174.561 174.600 0.028 0.000 1.279 131 S CA 0.100 58.319 58.200 0.032 0.000 1.069 131 S CB -0.338 62.867 63.200 0.007 0.000 0.828 131 S HN 0.580 nan 8.310 nan 0.000 0.497 132 I N -0.752 119.862 120.570 0.073 0.000 3.322 132 I HA 1.056 5.226 4.170 -0.000 0.000 0.313 132 I C 0.257 176.384 176.117 0.016 0.000 1.129 132 I CA -1.259 60.085 61.300 0.073 0.000 0.963 132 I CB 2.056 40.143 38.000 0.145 0.000 1.273 132 I HN 0.656 nan 8.210 nan 0.000 0.473 133 G N 0.191 108.982 108.800 -0.016 0.000 2.548 133 G HA2 0.583 4.542 3.960 -0.000 0.000 0.301 133 G HA3 0.583 4.542 3.960 -0.000 0.000 0.301 133 G C -1.724 173.156 174.900 -0.034 0.000 1.349 133 G CA -0.507 44.451 45.100 -0.235 0.000 0.792 133 G HN 0.658 nan 8.290 nan 0.000 0.481 134 T N 0.622 115.140 114.554 -0.060 0.000 2.829 134 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 134 T C -0.341 174.472 174.700 0.189 0.000 0.999 134 T CA -0.135 62.055 62.100 0.150 0.000 0.983 134 T CB 1.165 70.177 68.868 0.239 0.000 0.968 134 T HN 0.434 nan 8.240 nan 0.000 0.446 135 I N 4.109 124.819 120.570 0.233 0.000 2.465 135 I HA 0.645 4.815 4.170 -0.000 0.000 0.291 135 I C -0.917 175.389 176.117 0.314 0.000 1.014 135 I CA -1.137 60.271 61.300 0.179 0.000 1.093 135 I CB 1.429 39.502 38.000 0.121 0.000 1.267 135 I HN 0.634 nan 8.210 nan 0.000 0.431 136 F N 2.869 122.900 119.950 0.135 0.000 2.599 136 F HA 0.967 5.494 4.527 -0.000 0.000 0.311 136 F C -0.328 175.488 175.800 0.027 0.000 1.076 136 F CA -0.975 57.097 58.000 0.121 0.000 0.937 136 F CB 1.809 40.839 39.000 0.050 0.000 1.282 136 F HN 0.425 nan 8.300 nan 0.000 0.460 137 G N 2.381 111.303 108.800 0.203 0.000 2.719 137 G HA2 0.661 4.621 3.960 -0.000 0.000 0.298 137 G HA3 0.661 4.621 3.960 -0.000 0.000 0.298 137 G C -1.901 172.943 174.900 -0.094 0.000 1.433 137 G CA -0.903 44.151 45.100 -0.075 0.000 1.034 137 G HN 0.794 nan 8.290 nan 0.000 0.517 138 I N 1.680 122.115 120.570 -0.225 0.000 2.362 138 I HA 0.393 4.562 4.170 -0.000 0.000 0.289 138 I C -0.954 175.031 176.117 -0.219 0.000 0.994 138 I CA -0.797 60.416 61.300 -0.144 0.000 1.158 138 I CB 1.555 39.490 38.000 -0.109 0.000 1.315 138 I HN 0.360 nan 8.210 nan 0.000 0.451 139 Y N 4.292 124.674 120.300 0.137 0.000 2.487 139 Y HA 0.552 5.102 4.550 -0.000 0.000 0.337 139 Y C 0.201 176.254 175.900 0.256 0.000 1.076 139 Y CA -0.866 57.322 58.100 0.146 0.000 1.115 139 Y CB 1.508 40.024 38.460 0.094 0.000 1.235 139 Y HN 0.437 nan 8.280 nan 0.000 0.468 140 R N 2.600 123.319 120.500 0.365 0.000 2.229 140 R HA 0.242 4.582 4.340 -0.000 0.000 0.328 140 R C -0.400 175.937 176.300 0.061 0.000 1.009 140 R CA -0.796 55.390 56.100 0.144 0.000 0.864 140 R CB 0.608 30.964 30.300 0.094 0.000 1.085 140 R HN 0.692 nan 8.270 nan 0.000 0.453 141 K N 4.575 124.962 120.400 -0.021 0.000 2.466 141 K HA -0.080 4.240 4.320 -0.000 0.000 0.278 141 K C -0.838 175.745 176.600 -0.028 0.000 1.048 141 K CA 0.408 56.684 56.287 -0.018 0.000 1.088 141 K CB 0.203 32.681 32.500 -0.037 0.000 0.884 141 K HN 0.763 nan 8.250 nan 0.000 0.478 142 N N 3.062 121.751 118.700 -0.019 0.000 2.511 142 N HA 0.212 4.952 4.740 -0.000 0.000 0.249 142 N C -1.463 174.033 175.510 -0.023 0.000 0.971 142 N CA -0.612 52.428 53.050 -0.018 0.000 0.938 142 N CB 1.290 39.773 38.487 -0.006 0.000 1.131 142 N HN 0.685 nan 8.380 nan 0.000 0.505 143 S N 0.955 116.642 115.700 -0.022 0.000 2.568 143 S HA 0.066 4.536 4.470 -0.000 0.000 0.277 143 S C -0.845 173.743 174.600 -0.020 0.000 1.000 143 S CA -0.787 57.401 58.200 -0.020 0.000 1.064 143 S CB 0.018 63.205 63.200 -0.022 0.000 1.319 143 S HN 0.636 nan 8.310 nan 0.000 0.458 144 T N -0.966 113.578 114.554 -0.017 0.000 3.866 144 T HA 0.645 4.994 4.350 -0.000 0.000 0.241 144 T C -1.252 173.440 174.700 -0.013 0.000 1.017 144 T CA 0.080 62.171 62.100 -0.015 0.000 1.300 144 T CB -0.593 68.268 68.868 -0.013 0.000 0.968 144 T HN 1.040 nan 8.240 nan 0.000 0.595 145 D N -1.499 118.893 120.400 -0.013 0.000 2.626 145 D HA 0.284 4.924 4.640 -0.000 0.000 0.278 145 D C -0.658 175.636 176.300 -0.010 0.000 1.211 145 D CA -0.810 53.183 54.000 -0.011 0.000 0.903 145 D CB 0.550 41.344 40.800 -0.011 0.000 1.408 145 D HN -0.130 nan 8.370 nan 0.000 0.454 146 E N 1.409 121.604 120.200 -0.008 0.000 2.820 146 E HA 0.057 4.406 4.350 -0.000 0.000 0.251 146 E C -1.780 174.816 176.600 -0.008 0.000 0.944 146 E CA -0.456 55.940 56.400 -0.006 0.000 0.955 146 E CB -0.027 29.670 29.700 -0.005 0.000 0.904 146 E HN 0.277 nan 8.360 nan 0.000 0.513 147 P HA -0.040 nan 4.420 nan 0.000 0.266 147 P C -0.555 176.742 177.300 -0.006 0.000 1.195 147 P CA 0.148 63.245 63.100 -0.006 0.000 0.768 147 P CB 0.775 32.475 31.700 0.000 0.000 0.838 148 S N 0.184 115.878 115.700 -0.009 0.000 2.672 148 S HA 0.224 4.694 4.470 -0.000 0.000 0.271 148 S C 0.899 175.488 174.600 -0.018 0.000 1.171 148 S CA -0.839 57.354 58.200 -0.012 0.000 0.817 148 S CB 1.078 64.269 63.200 -0.014 0.000 1.150 148 S HN 0.388 nan 8.310 nan 0.000 0.478 149 E N 0.690 120.877 120.200 -0.022 0.000 2.171 149 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 149 E C 1.592 178.164 176.600 -0.048 0.000 0.997 149 E CA 1.266 57.646 56.400 -0.034 0.000 0.810 149 E CB -0.243 29.434 29.700 -0.040 0.000 0.738 149 E HN 0.616 nan 8.360 nan 0.000 0.467 150 K N 0.905 121.279 120.400 -0.044 0.000 2.218 150 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 150 K C 1.356 177.914 176.600 -0.071 0.000 1.046 150 K CA 1.412 57.667 56.287 -0.053 0.000 0.933 150 K CB 0.118 32.594 32.500 -0.040 0.000 0.728 150 K HN 0.082 nan 8.250 nan 0.000 0.454 151 D N -0.328 120.035 120.400 -0.061 0.000 2.269 151 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 151 D C 1.518 177.742 176.300 -0.128 0.000 0.963 151 D CA 0.920 54.876 54.000 -0.073 0.000 0.864 151 D CB 0.240 41.020 40.800 -0.034 0.000 0.936 151 D HN 0.342 nan 8.370 nan 0.000 0.505 152 A N 0.685 123.437 122.820 -0.113 0.000 2.021 152 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 152 A C 1.661 179.082 177.584 -0.271 0.000 1.163 152 A CA 0.063 52.010 52.037 -0.150 0.000 0.676 152 A CB -0.357 18.621 19.000 -0.036 0.000 0.818 152 A HN 0.152 nan 8.150 nan 0.000 0.453 153 L N 1.384 122.491 121.223 -0.193 0.000 2.697 153 L HA 0.059 4.398 4.340 -0.000 0.000 0.239 153 L C -0.172 176.572 176.870 -0.211 0.000 1.430 153 L CA 0.029 54.766 54.840 -0.171 0.000 1.193 153 L CB -0.871 41.125 42.059 -0.106 0.000 1.516 153 L HN 0.460 nan 8.230 nan 0.000 0.439 154 Q N 1.686 121.264 119.800 -0.369 0.000 2.306 154 Q HA 0.444 4.784 4.340 -0.000 0.000 0.265 154 Q C -2.264 173.638 176.000 -0.162 0.000 1.022 154 Q CA -2.145 53.468 55.803 -0.317 0.000 0.853 154 Q CB 2.077 30.508 28.738 -0.511 0.000 1.327 154 Q HN 0.070 nan 8.270 nan 0.000 0.449 155 P HA -0.073 nan 4.420 nan 0.000 0.269 155 P C 0.420 177.828 177.300 0.180 0.000 1.209 155 P CA 0.257 63.392 63.100 0.058 0.000 0.776 155 P CB 0.740 32.468 31.700 0.046 0.000 0.876 156 G N 2.861 111.779 108.800 0.195 0.000 2.499 156 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 156 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 156 G C 1.625 176.676 174.900 0.250 0.000 1.109 156 G CA 0.420 45.668 45.100 0.246 0.000 0.749 156 G HN 0.415 nan 8.290 nan 0.000 0.568 157 R N 0.700 121.319 120.500 0.197 0.000 2.193 157 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 157 R C 1.470 177.898 176.300 0.212 0.000 1.110 157 R CA 0.880 57.090 56.100 0.183 0.000 0.988 157 R CB -0.286 30.082 30.300 0.114 0.000 0.871 157 R HN 0.253 nan 8.270 nan 0.000 0.458 158 N N -0.209 118.639 118.700 0.246 0.000 2.383 158 N HA 0.039 4.779 4.740 -0.000 0.000 0.192 158 N C -0.433 175.249 175.510 0.287 0.000 1.141 158 N CA 0.121 53.328 53.050 0.262 0.000 0.851 158 N CB 0.093 38.725 38.487 0.240 0.000 0.976 158 N HN 0.192 nan 8.380 nan 0.000 0.465 159 L N 0.604 121.919 121.223 0.152 0.000 2.499 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.273 159 L C 1.482 178.263 176.870 -0.148 0.000 1.195 159 L CA -0.258 54.447 54.840 -0.225 0.000 0.882 159 L CB 0.903 42.603 42.059 -0.600 0.000 1.133 159 L HN -0.077 nan 8.230 nan 0.000 0.483 160 V N 2.972 122.793 119.914 -0.154 0.000 2.446 160 V HA 0.124 4.244 4.120 -0.000 0.000 0.244 160 V C 0.761 176.776 176.094 -0.131 0.000 1.039 160 V CA 1.386 63.665 62.300 -0.035 0.000 1.045 160 V CB -0.031 31.827 31.823 0.059 0.000 0.681 160 V HN 0.874 nan 8.190 nan 0.000 0.459 161 A N -1.237 121.416 122.820 -0.278 0.000 2.594 161 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 161 A C -1.005 176.360 177.584 -0.365 0.000 1.071 161 A CA 0.112 51.996 52.037 -0.256 0.000 0.685 161 A CB 1.718 20.676 19.000 -0.070 0.000 1.285 161 A HN 0.809 nan 8.150 nan 0.000 0.405 162 A N -0.344 122.274 122.820 -0.337 0.000 2.612 162 A HA 1.025 5.345 4.320 -0.000 0.000 0.293 162 A C -0.113 177.211 177.584 -0.434 0.000 1.075 162 A CA 0.130 51.930 52.037 -0.394 0.000 0.680 162 A CB 1.127 19.846 19.000 -0.468 0.000 1.279 162 A HN 2.759 nan 8.150 nan 0.000 0.411 163 G N -1.036 107.238 108.800 -0.877 0.000 2.325 163 G HA2 0.695 4.655 3.960 -0.000 0.000 0.295 163 G HA3 0.695 4.655 3.960 -0.000 0.000 0.295 163 G C -1.475 172.884 174.900 -0.902 0.000 1.274 163 G CA 0.420 45.034 45.100 -0.810 0.000 0.857 163 G HN 2.287 nan 8.290 nan 0.000 0.499 164 Y N -2.593 117.398 120.300 -0.515 0.000 2.656 164 Y HA 0.855 5.405 4.550 -0.000 0.000 0.334 164 Y C -0.454 175.386 175.900 -0.100 0.000 1.179 164 Y CA -1.334 56.610 58.100 -0.260 0.000 1.050 164 Y CB 1.243 39.578 38.460 -0.209 0.000 1.308 164 Y HN 1.478 nan 8.280 nan 0.000 0.456 165 A N 2.216 125.092 122.820 0.094 0.000 2.330 165 A HA 0.707 5.027 4.320 -0.000 0.000 0.313 165 A C -2.096 175.287 177.584 -0.333 0.000 1.124 165 A CA -0.664 51.313 52.037 -0.100 0.000 0.774 165 A CB 1.262 20.230 19.000 -0.054 0.000 1.198 165 A HN 0.915 nan 8.150 nan 0.000 0.465 166 L N 3.027 124.088 121.223 -0.271 0.000 2.298 166 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 166 L C -1.641 175.072 176.870 -0.263 0.000 1.013 166 L CA -0.340 54.314 54.840 -0.310 0.000 0.824 166 L CB 0.621 42.569 42.059 -0.186 0.000 1.221 166 L HN 0.561 nan 8.230 nan 0.000 0.418 167 Y N 5.421 125.745 120.300 0.041 0.000 2.802 167 Y HA 0.656 5.206 4.550 -0.000 0.000 0.330 167 Y C 0.880 176.790 175.900 0.016 0.000 1.193 167 Y CA -0.444 57.677 58.100 0.034 0.000 1.427 167 Y CB 0.346 38.829 38.460 0.039 0.000 1.357 167 Y HN 0.703 nan 8.280 nan 0.000 0.501 168 G N 0.439 109.304 108.800 0.109 0.000 3.310 168 G HA2 0.154 4.114 3.960 -0.000 0.000 0.176 168 G HA3 0.154 4.114 3.960 -0.000 0.000 0.176 168 G C 1.017 175.952 174.900 0.060 0.000 1.307 168 G CA -0.012 45.126 45.100 0.063 0.000 0.935 168 G HN 0.375 nan 8.290 nan 0.000 0.628 169 S N -0.491 115.233 115.700 0.040 0.000 2.419 169 S HA 0.371 4.841 4.470 -0.000 0.000 0.233 169 S C 0.917 175.539 174.600 0.037 0.000 1.016 169 S CA 1.190 59.410 58.200 0.032 0.000 0.974 169 S CB -0.272 62.942 63.200 0.024 0.000 0.786 169 S HN 1.434 nan 8.310 nan 0.000 0.492 170 A N 0.057 122.905 122.820 0.048 0.000 2.594 170 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 170 A C -0.616 177.017 177.584 0.082 0.000 1.105 170 A CA -0.739 51.329 52.037 0.053 0.000 0.694 170 A CB 1.059 20.084 19.000 0.042 0.000 1.291 170 A HN 0.116 nan 8.150 nan 0.000 0.410 171 T N 1.792 116.411 114.554 0.108 0.000 2.767 171 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 171 T C -0.295 174.520 174.700 0.193 0.000 0.963 171 T CA 0.111 62.324 62.100 0.188 0.000 1.019 171 T CB 0.448 69.478 68.868 0.269 0.000 0.923 171 T HN 0.633 nan 8.240 nan 0.000 0.468 172 M N 4.217 123.902 119.600 0.141 0.000 2.446 172 M HA 0.653 5.133 4.480 -0.000 0.000 0.294 172 M C -2.089 174.228 176.300 0.028 0.000 1.158 172 M CA -1.050 54.321 55.300 0.119 0.000 0.899 172 M CB 1.957 34.542 32.600 -0.024 0.000 1.687 172 M HN 0.526 nan 8.290 nan 0.000 0.455 173 L N 5.033 126.260 121.223 0.006 0.000 2.313 173 L HA 0.683 5.023 4.340 -0.000 0.000 0.283 173 L C -1.578 175.184 176.870 -0.180 0.000 1.013 173 L CA -0.521 54.208 54.840 -0.186 0.000 0.816 173 L CB 1.833 43.591 42.059 -0.502 0.000 1.236 173 L HN 0.560 nan 8.230 nan 0.000 0.419 174 V N 6.066 125.722 119.914 -0.430 0.000 2.370 174 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 174 V C -0.455 175.447 176.094 -0.319 0.000 1.023 174 V CA -0.528 61.498 62.300 -0.455 0.000 0.857 174 V CB 1.503 32.799 31.823 -0.878 0.000 0.985 174 V HN 0.553 nan 8.190 nan 0.000 0.443 175 L N 5.154 126.326 121.223 -0.086 0.000 2.341 175 L HA 0.921 5.261 4.340 -0.000 0.000 0.278 175 L C 0.023 176.918 176.870 0.041 0.000 1.005 175 L CA -0.231 54.618 54.840 0.015 0.000 0.818 175 L CB 1.557 43.707 42.059 0.151 0.000 1.259 175 L HN 0.715 nan 8.230 nan 0.000 0.418 176 A N 6.545 129.404 122.820 0.066 0.000 2.330 176 A HA 0.891 5.211 4.320 -0.000 0.000 0.313 176 A C -0.794 176.960 177.584 0.283 0.000 1.124 176 A CA -0.560 51.581 52.037 0.173 0.000 0.774 176 A CB 0.956 20.096 19.000 0.233 0.000 1.198 176 A HN 0.764 nan 8.150 nan 0.000 0.465 177 M N 1.739 121.507 119.600 0.280 0.000 2.704 177 M HA 0.302 4.782 4.480 -0.000 0.000 0.284 177 M C 1.108 177.554 176.300 0.243 0.000 1.275 177 M CA -0.736 54.730 55.300 0.276 0.000 0.811 177 M CB 1.744 34.457 32.600 0.187 0.000 1.741 177 M HN 0.431 nan 8.290 nan 0.000 0.458 178 V N 2.162 122.204 119.914 0.213 0.000 2.439 178 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 178 V C 1.984 178.121 176.094 0.072 0.000 1.074 178 V CA 2.849 65.225 62.300 0.127 0.000 1.076 178 V CB -0.724 31.166 31.823 0.112 0.000 0.664 178 V HN 0.967 nan 8.190 nan 0.000 0.461 179 N N -0.118 118.634 118.700 0.088 0.000 2.270 179 N HA 0.189 4.929 4.740 -0.000 0.000 0.181 179 N C 0.846 176.396 175.510 0.067 0.000 1.016 179 N CA 1.326 54.419 53.050 0.071 0.000 0.870 179 N CB 0.327 38.863 38.487 0.082 0.000 0.979 179 N HN 0.674 nan 8.380 nan 0.000 0.431 180 G N -0.588 108.261 108.800 0.080 0.000 2.345 180 G HA2 0.247 4.207 3.960 -0.000 0.000 0.285 180 G HA3 0.247 4.207 3.960 -0.000 0.000 0.285 180 G C -2.135 172.802 174.900 0.063 0.000 1.297 180 G CA -0.422 44.709 45.100 0.051 0.000 0.875 180 G HN 0.042 nan 8.290 nan 0.000 0.506 181 V N 0.880 120.806 119.914 0.020 0.000 2.459 181 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 181 V C -0.362 175.690 176.094 -0.069 0.000 1.029 181 V CA -0.778 61.519 62.300 -0.005 0.000 0.874 181 V CB 1.524 33.336 31.823 -0.018 0.000 0.985 181 V HN 0.678 nan 8.190 nan 0.000 0.438 182 N N 2.276 120.894 118.700 -0.136 0.000 2.249 182 N HA 0.602 5.342 4.740 -0.000 0.000 0.296 182 N C -1.241 173.966 175.510 -0.505 0.000 1.051 182 N CA -0.440 52.391 53.050 -0.366 0.000 0.815 182 N CB 1.818 39.974 38.487 -0.551 0.000 1.487 182 N HN 0.622 nan 8.380 nan 0.000 0.475 183 C N 1.905 120.867 119.300 -0.564 0.000 2.319 183 C HA 0.547 5.007 4.460 -0.000 0.000 0.335 183 C C -0.762 173.853 174.990 -0.626 0.000 1.274 183 C CA -0.784 57.975 59.018 -0.431 0.000 1.806 183 C CB -1.250 26.382 27.740 -0.180 0.000 2.329 183 C HN 0.592 nan 8.230 nan 0.000 0.524 184 F N 2.877 122.758 119.950 -0.116 0.000 2.449 184 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 184 F C 0.213 176.107 175.800 0.157 0.000 1.127 184 F CA -0.710 57.282 58.000 -0.014 0.000 0.975 184 F CB 1.228 40.180 39.000 -0.080 0.000 1.146 184 F HN 0.420 nan 8.300 nan 0.000 0.444 185 M N 4.482 124.260 119.600 0.297 0.000 2.188 185 M HA 0.444 4.924 4.480 -0.000 0.000 0.357 185 M C -1.210 175.212 176.300 0.204 0.000 1.204 185 M CA -0.802 54.634 55.300 0.227 0.000 1.095 185 M CB 0.934 33.596 32.600 0.104 0.000 1.604 185 M HN 0.525 nan 8.290 nan 0.000 0.464 186 L N 5.470 126.738 121.223 0.074 0.000 2.315 186 L HA 0.340 4.680 4.340 -0.000 0.000 0.283 186 L C -0.758 176.008 176.870 -0.174 0.000 1.089 186 L CA 0.330 54.985 54.840 -0.308 0.000 0.833 186 L CB 0.273 42.030 42.059 -0.503 0.000 1.170 186 L HN 0.651 nan 8.230 nan 0.000 0.442 187 D N 7.691 127.987 120.400 -0.173 0.000 2.393 187 D HA 0.209 4.849 4.640 -0.000 0.000 0.232 187 D C -1.747 174.474 176.300 -0.133 0.000 1.192 187 D CA -1.975 51.965 54.000 -0.101 0.000 0.882 187 D CB 1.470 42.232 40.800 -0.063 0.000 1.038 187 D HN 0.445 nan 8.370 nan 0.000 0.499 188 P HA -0.116 nan 4.420 nan 0.000 0.225 188 P C 1.044 178.297 177.300 -0.078 0.000 1.148 188 P CA 0.513 63.551 63.100 -0.104 0.000 0.779 188 P CB 0.333 31.990 31.700 -0.073 0.000 0.780 189 A N 1.010 123.793 122.820 -0.061 0.000 1.930 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 189 A C 2.109 179.665 177.584 -0.047 0.000 1.175 189 A CA 1.654 53.664 52.037 -0.045 0.000 0.627 189 A CB -1.199 17.781 19.000 -0.033 0.000 0.815 189 A HN 0.398 nan 8.150 nan 0.000 0.443 190 I N -5.154 115.383 120.570 -0.057 0.000 4.154 190 I HA 0.492 4.661 4.170 -0.000 0.000 0.334 190 I C 0.987 177.062 176.117 -0.070 0.000 1.371 190 I CA 0.271 61.540 61.300 -0.051 0.000 1.110 190 I CB -0.103 37.876 38.000 -0.036 0.000 1.085 190 I HN 0.291 nan 8.210 nan 0.000 0.398 191 G N 2.244 110.980 108.800 -0.106 0.000 2.371 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.299 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.299 191 G C -0.369 174.436 174.900 -0.158 0.000 1.014 191 G CA 0.755 45.767 45.100 -0.148 0.000 1.097 191 G HN 0.675 nan 8.290 nan 0.000 0.512 192 E N -1.105 118.981 120.200 -0.191 0.000 2.292 192 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 192 E C -0.588 175.911 176.600 -0.168 0.000 0.881 192 E CA -0.927 55.402 56.400 -0.119 0.000 0.754 192 E CB 0.816 30.497 29.700 -0.032 0.000 1.201 192 E HN 0.091 nan 8.360 nan 0.000 0.425 193 F N 4.003 123.953 119.950 -0.001 0.000 2.424 193 F HA 0.336 4.863 4.527 -0.000 0.000 0.356 193 F C 0.047 175.914 175.800 0.112 0.000 1.110 193 F CA -0.526 57.497 58.000 0.038 0.000 1.161 193 F CB 0.576 39.554 39.000 -0.037 0.000 1.115 193 F HN 0.280 nan 8.300 nan 0.000 0.507 194 I N 5.125 125.880 120.570 0.307 0.000 2.359 194 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 194 I C -0.222 176.057 176.117 0.270 0.000 0.987 194 I CA -1.079 60.366 61.300 0.243 0.000 1.225 194 I CB 1.224 39.295 38.000 0.117 0.000 1.366 194 I HN 0.331 nan 8.210 nan 0.000 0.466 195 L N 8.500 129.861 121.223 0.230 0.000 2.485 195 L HA 0.091 4.431 4.340 -0.000 0.000 0.279 195 L C 0.890 177.685 176.870 -0.125 0.000 1.124 195 L CA 0.512 55.273 54.840 -0.131 0.000 0.888 195 L CB 0.444 42.434 42.059 -0.115 0.000 1.217 195 L HN 0.534 nan 8.230 nan 0.000 0.464 196 V N 0.134 119.945 119.914 -0.171 0.000 3.621 196 V HA 0.446 4.566 4.120 -0.000 0.000 0.263 196 V C 0.165 176.188 176.094 -0.118 0.000 1.272 196 V CA 0.234 62.478 62.300 -0.093 0.000 1.080 196 V CB 0.214 32.014 31.823 -0.039 0.000 0.816 196 V HN 0.732 nan 8.190 nan 0.000 0.451 197 D N 1.103 121.381 120.400 -0.204 0.000 2.764 197 D HA 0.393 5.033 4.640 -0.000 0.000 0.227 197 D C -0.574 175.584 176.300 -0.237 0.000 1.347 197 D CA -0.337 53.563 54.000 -0.168 0.000 0.953 197 D CB 1.945 42.674 40.800 -0.119 0.000 1.476 197 D HN 0.610 nan 8.370 nan 0.000 0.585 198 R N 2.147 122.547 120.500 -0.166 0.000 2.664 198 R HA 0.650 4.990 4.340 -0.000 0.000 0.286 198 R C -0.242 176.010 176.300 -0.079 0.000 0.967 198 R CA -0.733 55.277 56.100 -0.149 0.000 0.933 198 R CB 0.626 30.871 30.300 -0.092 0.000 1.146 198 R HN 0.253 nan 8.270 nan 0.000 0.468 199 N N 0.045 118.711 118.700 -0.057 0.000 2.696 199 N HA -0.162 4.578 4.740 -0.000 0.000 0.256 199 N C -0.977 174.511 175.510 -0.036 0.000 1.031 199 N CA 0.657 53.692 53.050 -0.025 0.000 0.730 199 N CB -0.529 37.958 38.487 -0.001 0.000 0.894 199 N HN 0.422 nan 8.380 nan 0.000 0.544 200 V N 0.712 120.595 119.914 -0.052 0.000 2.529 200 V HA 0.075 4.195 4.120 -0.000 0.000 0.292 200 V C 0.664 176.738 176.094 -0.033 0.000 1.028 200 V CA 0.401 62.672 62.300 -0.047 0.000 1.074 200 V CB 1.042 32.831 31.823 -0.056 0.000 0.958 200 V HN 0.126 nan 8.190 nan 0.000 0.481 201 K N 4.961 125.343 120.400 -0.031 0.000 2.345 201 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 201 K C -0.385 176.198 176.600 -0.028 0.000 0.934 201 K CA -0.718 55.553 56.287 -0.027 0.000 0.801 201 K CB 2.839 35.325 32.500 -0.024 0.000 1.137 201 K HN 0.605 nan 8.250 nan 0.000 0.424 202 I N 1.631 122.186 120.570 -0.024 0.000 2.823 202 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 202 I C 0.448 176.547 176.117 -0.030 0.000 1.091 202 I CA -0.236 61.049 61.300 -0.025 0.000 1.365 202 I CB 0.662 38.655 38.000 -0.011 0.000 1.427 202 I HN 0.306 nan 8.210 nan 0.000 0.583 203 K N 5.016 125.390 120.400 -0.043 0.000 2.414 203 K HA 0.015 4.335 4.320 -0.000 0.000 0.272 203 K C 0.718 177.301 176.600 -0.028 0.000 0.993 203 K CA -0.046 56.208 56.287 -0.054 0.000 0.964 203 K CB 0.792 33.233 32.500 -0.098 0.000 0.925 203 K HN 0.564 nan 8.250 nan 0.000 0.487 204 K N 1.481 121.867 120.400 -0.023 0.000 2.025 204 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 204 K C 0.628 177.236 176.600 0.014 0.000 1.049 204 K CA 1.369 57.654 56.287 -0.003 0.000 0.933 204 K CB 0.150 32.648 32.500 -0.003 0.000 0.714 204 K HN 0.332 nan 8.250 nan 0.000 0.438 205 K N 0.215 120.616 120.400 0.003 0.000 2.541 205 K HA 0.240 4.560 4.320 -0.000 0.000 0.250 205 K C -0.676 175.903 176.600 -0.036 0.000 0.950 205 K CA -0.499 55.805 56.287 0.030 0.000 0.805 205 K CB 1.863 34.396 32.500 0.054 0.000 1.166 205 K HN 0.127 nan 8.250 nan 0.000 0.430 206 G N 0.366 109.144 108.800 -0.036 0.000 2.531 206 G HA2 0.265 4.225 3.960 -0.000 0.000 0.281 206 G HA3 0.265 4.225 3.960 -0.000 0.000 0.281 206 G C -0.021 174.649 174.900 -0.384 0.000 1.382 206 G CA -0.508 44.489 45.100 -0.172 0.000 1.045 206 G HN 0.585 nan 8.290 nan 0.000 0.533 207 S N -1.393 114.008 115.700 -0.498 0.000 3.021 207 S HA 0.475 4.945 4.470 -0.000 0.000 0.252 207 S C -0.105 174.150 174.600 -0.575 0.000 0.996 207 S CA -0.363 57.314 58.200 -0.873 0.000 1.084 207 S CB -0.271 62.665 63.200 -0.440 0.000 1.021 207 S HN 0.373 nan 8.310 nan 0.000 0.566 208 I N 2.331 122.762 120.570 -0.233 0.000 2.619 208 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 208 I C -1.339 174.995 176.117 0.362 0.000 1.100 208 I CA -1.244 60.125 61.300 0.114 0.000 1.043 208 I CB 2.269 40.350 38.000 0.135 0.000 1.239 208 I HN 0.393 nan 8.210 nan 0.000 0.420 209 Y N 3.316 123.792 120.300 0.293 0.000 2.429 209 Y HA 0.782 5.332 4.550 -0.000 0.000 0.342 209 Y C -0.502 175.542 175.900 0.241 0.000 1.004 209 Y CA -1.252 57.026 58.100 0.298 0.000 1.075 209 Y CB 1.740 40.365 38.460 0.275 0.000 1.214 209 Y HN 0.407 nan 8.280 nan 0.000 0.455 210 S N 5.486 121.361 115.700 0.292 0.000 2.605 210 S HA 0.795 5.265 4.470 -0.000 0.000 0.308 210 S C -1.332 173.405 174.600 0.228 0.000 1.113 210 S CA -0.564 57.811 58.200 0.291 0.000 1.049 210 S CB 0.257 63.762 63.200 0.508 0.000 1.001 210 S HN 0.868 nan 8.310 nan 0.000 0.480 211 I N 3.848 124.461 120.570 0.072 0.000 2.800 211 I HA 0.333 4.503 4.170 -0.000 0.000 0.294 211 I C -1.571 174.098 176.117 -0.746 0.000 1.538 211 I CA -0.615 60.507 61.300 -0.297 0.000 1.010 211 I CB 1.721 39.644 38.000 -0.128 0.000 1.381 211 I HN 0.601 nan 8.210 nan 0.000 0.462 212 N N 5.356 123.457 118.700 -0.997 0.000 2.508 212 N HA 0.127 4.867 4.740 -0.000 0.000 0.253 212 N C 0.431 175.836 175.510 -0.175 0.000 1.145 212 N CA 0.288 52.871 53.050 -0.778 0.000 0.973 212 N CB 0.388 38.556 38.487 -0.531 0.000 1.305 212 N HN 0.580 nan 8.380 nan 0.000 0.506 213 E N 1.280 121.418 120.200 -0.103 0.000 2.515 213 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 213 E C 1.278 177.778 176.600 -0.167 0.000 1.071 213 E CA 0.279 56.703 56.400 0.040 0.000 0.880 213 E CB 0.129 29.881 29.700 0.085 0.000 0.828 213 E HN 0.665 nan 8.360 nan 0.000 0.540 214 G N -0.004 108.614 108.800 -0.303 0.000 2.708 214 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.210 214 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.210 214 G C 0.618 175.225 174.900 -0.489 0.000 1.141 214 G CA 0.256 45.120 45.100 -0.392 0.000 0.788 214 G HN 0.242 nan 8.290 nan 0.000 0.531 215 Y N -0.162 119.911 120.300 -0.378 0.000 2.584 215 Y HA 0.493 5.043 4.550 -0.000 0.000 0.254 215 Y C 2.315 177.493 175.900 -1.204 0.000 1.177 215 Y CA -0.879 56.879 58.100 -0.570 0.000 1.216 215 Y CB -0.042 38.197 38.460 -0.368 0.000 1.172 215 Y HN 0.172 nan 8.280 nan 0.000 0.529 216 A N 0.872 123.104 122.820 -0.980 0.000 1.915 216 A HA -0.364 3.956 4.320 -0.000 0.000 0.220 216 A C 2.295 179.567 177.584 -0.521 0.000 1.198 216 A CA 2.398 53.913 52.037 -0.871 0.000 0.647 216 A CB -0.525 18.292 19.000 -0.306 0.000 0.825 216 A HN 0.446 nan 8.150 nan 0.000 0.456 217 K N -0.476 119.733 120.400 -0.318 0.000 2.211 217 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 217 K C 1.306 177.826 176.600 -0.133 0.000 1.047 217 K CA 1.635 57.824 56.287 -0.164 0.000 0.935 217 K CB -0.032 32.404 32.500 -0.108 0.000 0.728 217 K HN 0.665 nan 8.250 nan 0.000 0.452 218 E N -0.337 119.745 120.200 -0.197 0.000 2.476 218 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 218 E C -0.157 176.480 176.600 0.062 0.000 1.021 218 E CA -0.106 56.250 56.400 -0.073 0.000 0.907 218 E CB 0.182 29.848 29.700 -0.056 0.000 0.974 218 E HN 0.071 nan 8.360 nan 0.000 0.489 219 F N 3.616 123.555 119.950 -0.019 0.000 2.506 219 F HA 0.052 4.579 4.527 -0.000 0.000 0.351 219 F C 1.120 176.883 175.800 -0.061 0.000 1.136 219 F CA -1.528 56.445 58.000 -0.045 0.000 1.298 219 F CB 0.008 38.980 39.000 -0.046 0.000 1.145 219 F HN -0.068 nan 8.300 nan 0.000 0.593 220 D N 2.976 123.443 120.400 0.112 0.000 2.358 220 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 220 D C -1.906 174.333 176.300 -0.102 0.000 1.163 220 D CA -1.491 52.502 54.000 -0.013 0.000 0.945 220 D CB 0.164 40.932 40.800 -0.053 0.000 1.152 220 D HN 0.204 nan 8.370 nan 0.000 0.451 221 P HA -0.266 nan 4.420 nan 0.000 0.217 221 P C 1.104 178.081 177.300 -0.538 0.000 1.148 221 P CA 1.769 64.728 63.100 -0.233 0.000 0.828 221 P CB -0.048 31.596 31.700 -0.094 0.000 0.783 222 A N 0.453 122.798 122.820 -0.792 0.000 1.858 222 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 222 A C 2.338 179.598 177.584 -0.540 0.000 1.190 222 A CA 1.483 52.967 52.037 -0.922 0.000 0.617 222 A CB -1.345 16.829 19.000 -1.376 0.000 0.827 222 A HN 0.026 nan 8.150 nan 0.000 0.443 223 I N 0.352 120.646 120.570 -0.459 0.000 2.226 223 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 223 I C 2.534 178.563 176.117 -0.146 0.000 1.100 223 I CA 2.092 63.221 61.300 -0.286 0.000 1.374 223 I CB -1.948 35.821 38.000 -0.385 0.000 1.057 223 I HN 0.272 nan 8.210 nan 0.000 0.413 224 T N 0.193 114.696 114.554 -0.084 0.000 2.720 224 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 224 T C 1.840 176.524 174.700 -0.027 0.000 1.037 224 T CA 1.749 63.863 62.100 0.023 0.000 1.144 224 T CB -0.211 68.675 68.868 0.030 0.000 0.864 224 T HN 0.416 nan 8.240 nan 0.000 0.444 225 E N -0.352 119.798 120.200 -0.084 0.000 2.072 225 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 225 E C 2.008 178.585 176.600 -0.039 0.000 0.985 225 E CA 0.736 57.104 56.400 -0.054 0.000 0.801 225 E CB -0.229 29.438 29.700 -0.054 0.000 0.750 225 E HN 0.583 nan 8.360 nan 0.000 0.452 226 Y N 1.286 121.478 120.300 -0.180 0.000 2.097 226 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 226 Y C 1.948 177.701 175.900 -0.244 0.000 1.152 226 Y CA 2.058 60.042 58.100 -0.194 0.000 1.136 226 Y CB -0.338 38.007 38.460 -0.192 0.000 0.975 226 Y HN 0.055 nan 8.280 nan 0.000 0.498 227 I N -0.012 120.430 120.570 -0.213 0.000 2.151 227 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 227 I C 2.487 178.419 176.117 -0.308 0.000 1.080 227 I CA 1.917 62.996 61.300 -0.368 0.000 1.339 227 I CB -0.540 37.392 38.000 -0.113 0.000 1.039 227 I HN 0.273 nan 8.210 nan 0.000 0.409 228 Q N 1.259 120.981 119.800 -0.129 0.000 2.135 228 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 228 Q C 2.184 178.160 176.000 -0.041 0.000 0.981 228 Q CA 1.721 57.517 55.803 -0.012 0.000 0.856 228 Q CB -0.128 28.604 28.738 -0.009 0.000 0.902 228 Q HN 0.359 nan 8.270 nan 0.000 0.425 229 R N -0.591 119.798 120.500 -0.185 0.000 2.148 229 R HA -0.067 4.273 4.340 -0.000 0.000 0.227 229 R C 2.062 178.152 176.300 -0.350 0.000 1.103 229 R CA 1.275 57.242 56.100 -0.222 0.000 0.983 229 R CB -0.032 30.113 30.300 -0.258 0.000 0.874 229 R HN 0.051 nan 8.270 nan 0.000 0.451 230 K N 0.838 120.903 120.400 -0.558 0.000 2.103 230 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 230 K C 1.761 178.155 176.600 -0.343 0.000 1.052 230 K CA 1.292 57.187 56.287 -0.654 0.000 0.945 230 K CB 0.212 32.094 32.500 -1.030 0.000 0.722 230 K HN 0.040 nan 8.250 nan 0.000 0.443 231 K N -1.043 119.191 120.400 -0.277 0.000 2.137 231 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 231 K C -0.209 176.075 176.600 -0.526 0.000 1.052 231 K CA 0.662 56.751 56.287 -0.329 0.000 0.961 231 K CB 0.258 32.585 32.500 -0.288 0.000 0.741 231 K HN -0.020 nan 8.250 nan 0.000 0.452 232 F N 1.598 121.488 119.950 -0.099 0.000 2.453 232 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 232 F C -2.534 173.213 175.800 -0.089 0.000 1.129 232 F CA -2.792 55.166 58.000 -0.071 0.000 1.200 232 F CB 1.034 40.000 39.000 -0.057 0.000 1.431 232 F HN -0.293 nan 8.300 nan 0.000 0.503 233 P HA 0.015 nan 4.420 nan 0.000 0.261 233 P C -1.668 175.643 177.300 0.019 0.000 1.203 233 P CA -0.917 62.174 63.100 -0.015 0.000 0.767 233 P CB 0.467 32.154 31.700 -0.021 0.000 0.785 234 P HA -0.185 nan 4.420 nan 0.000 0.220 234 P C 0.525 177.830 177.300 0.008 0.000 1.148 234 P CA 1.494 64.599 63.100 0.007 0.000 0.803 234 P CB 0.089 31.785 31.700 -0.007 0.000 0.782 235 D N -1.722 118.680 120.400 0.004 0.000 2.340 235 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 235 D C 0.180 176.488 176.300 0.013 0.000 1.081 235 D CA -0.485 53.520 54.000 0.008 0.000 0.842 235 D CB -1.188 39.616 40.800 0.006 0.000 0.934 235 D HN -0.021 nan 8.370 nan 0.000 0.511 236 N N 0.638 119.348 118.700 0.017 0.000 2.740 236 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 236 N C -0.436 175.086 175.510 0.020 0.000 1.062 236 N CA 1.029 54.092 53.050 0.022 0.000 0.704 236 N CB -1.373 37.127 38.487 0.023 0.000 0.968 236 N HN 0.556 nan 8.380 nan 0.000 0.547 237 S N -1.111 114.600 115.700 0.020 0.000 2.713 237 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 237 S C 0.578 175.198 174.600 0.033 0.000 1.168 237 S CA -0.388 57.830 58.200 0.029 0.000 0.994 237 S CB 1.905 65.129 63.200 0.039 0.000 1.054 237 S HN 0.429 nan 8.310 nan 0.000 0.555 238 A N 1.481 124.330 122.820 0.048 0.000 2.440 238 A HA 0.574 4.894 4.320 -0.000 0.000 0.251 238 A C -2.284 175.356 177.584 0.093 0.000 1.089 238 A CA -1.166 50.901 52.037 0.051 0.000 0.779 238 A CB -1.115 17.913 19.000 0.047 0.000 1.022 238 A HN 0.665 nan 8.150 nan 0.000 0.492 239 P HA 0.222 nan 4.420 nan 0.000 0.273 239 P C -0.816 176.643 177.300 0.266 0.000 1.250 239 P CA -0.022 63.129 63.100 0.085 0.000 0.793 239 P CB 0.217 31.902 31.700 -0.026 0.000 1.011 240 Y N -0.269 120.049 120.300 0.030 0.000 2.299 240 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 240 Y C 1.402 177.421 175.900 0.198 0.000 1.164 240 Y CA -0.662 57.521 58.100 0.139 0.000 1.234 240 Y CB 0.116 38.711 38.460 0.224 0.000 1.219 240 Y HN 0.344 nan 8.280 nan 0.000 0.497 241 G N 0.936 109.863 108.800 0.212 0.000 2.476 241 G HA2 0.518 4.478 3.960 -0.000 0.000 0.269 241 G HA3 0.518 4.478 3.960 -0.000 0.000 0.269 241 G C -0.920 173.974 174.900 -0.011 0.000 1.195 241 G CA -0.357 44.801 45.100 0.097 0.000 0.843 241 G HN 0.796 nan 8.290 nan 0.000 0.545 242 A N 1.935 124.666 122.820 -0.148 0.000 2.324 242 A HA 0.910 5.229 4.320 -0.000 0.000 0.330 242 A C 0.005 177.485 177.584 -0.174 0.000 1.165 242 A CA -0.727 51.067 52.037 -0.405 0.000 0.813 242 A CB 1.147 19.883 19.000 -0.441 0.000 1.197 242 A HN 0.557 nan 8.150 nan 0.000 0.484 243 R N 0.631 121.051 120.500 -0.133 0.000 2.522 243 R HA 0.294 4.634 4.340 -0.000 0.000 0.273 243 R C -2.413 173.972 176.300 0.142 0.000 1.133 243 R CA -0.376 55.727 56.100 0.005 0.000 0.969 243 R CB 1.377 31.682 30.300 0.008 0.000 1.235 243 R HN 0.793 nan 8.270 nan 0.000 0.433 244 Y N 2.659 122.964 120.300 0.009 0.000 2.379 244 Y HA 0.159 4.709 4.550 -0.000 0.000 0.342 244 Y C 0.579 176.523 175.900 0.073 0.000 1.126 244 Y CA -0.409 57.736 58.100 0.075 0.000 1.310 244 Y CB 0.837 39.338 38.460 0.068 0.000 1.115 244 Y HN 0.345 nan 8.280 nan 0.000 0.505 245 V N 3.089 122.898 119.914 -0.176 0.000 2.343 245 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 245 V C 1.814 177.787 176.094 -0.201 0.000 1.051 245 V CA 2.572 64.785 62.300 -0.144 0.000 1.036 245 V CB -0.838 30.915 31.823 -0.116 0.000 0.654 245 V HN 1.165 nan 8.190 nan 0.000 0.451 246 G N -1.088 107.453 108.800 -0.432 0.000 2.211 246 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 246 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 246 G C 0.272 175.094 174.900 -0.130 0.000 0.997 246 G CA 0.115 45.053 45.100 -0.270 0.000 0.652 246 G HN 0.495 nan 8.290 nan 0.000 0.500 247 S N 0.537 116.144 115.700 -0.155 0.000 2.596 247 S HA 0.541 5.011 4.470 -0.000 0.000 0.318 247 S C 1.077 175.573 174.600 -0.173 0.000 1.097 247 S CA 0.151 58.289 58.200 -0.103 0.000 1.080 247 S CB 1.447 64.600 63.200 -0.077 0.000 0.991 247 S HN 0.419 nan 8.310 nan 0.000 0.471 248 M N 3.983 123.491 119.600 -0.154 0.000 2.089 248 M HA -0.152 4.327 4.480 -0.000 0.000 0.257 248 M C 1.355 177.401 176.300 -0.423 0.000 1.071 248 M CA 2.232 57.349 55.300 -0.304 0.000 1.096 248 M CB -0.327 32.167 32.600 -0.176 0.000 1.330 248 M HN 0.566 nan 8.290 nan 0.000 0.403 249 V N 0.790 120.504 119.914 -0.334 0.000 2.392 249 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 249 V C 2.672 178.551 176.094 -0.360 0.000 1.059 249 V CA 1.997 64.029 62.300 -0.447 0.000 1.051 249 V CB -1.653 29.967 31.823 -0.339 0.000 0.658 249 V HN 0.688 nan 8.190 nan 0.000 0.455 250 A N -0.284 122.398 122.820 -0.230 0.000 1.872 250 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 250 A C 2.069 179.570 177.584 -0.139 0.000 1.187 250 A CA 1.734 53.693 52.037 -0.129 0.000 0.614 250 A CB -0.563 18.378 19.000 -0.097 0.000 0.826 250 A HN 0.525 nan 8.150 nan 0.000 0.442 251 D N -0.055 120.202 120.400 -0.239 0.000 2.084 251 D HA -0.115 4.524 4.640 -0.000 0.000 0.194 251 D C 2.135 178.264 176.300 -0.285 0.000 0.990 251 D CA 1.687 55.546 54.000 -0.236 0.000 0.826 251 D CB -0.438 40.184 40.800 -0.297 0.000 0.971 251 D HN 0.203 nan 8.370 nan 0.000 0.453 252 V N 0.793 120.408 119.914 -0.497 0.000 2.407 252 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 252 V C 2.349 178.333 176.094 -0.183 0.000 1.055 252 V CA 1.730 63.795 62.300 -0.391 0.000 1.049 252 V CB -0.652 30.877 31.823 -0.490 0.000 0.662 252 V HN 0.233 nan 8.190 nan 0.000 0.455 253 H N 0.511 119.423 119.070 -0.263 0.000 2.387 253 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 253 H C 2.437 177.765 175.328 -0.000 0.000 1.090 253 H CA 1.990 58.002 56.048 -0.059 0.000 1.332 253 H CB -0.104 29.657 29.762 -0.002 0.000 1.386 253 H HN 0.208 nan 8.280 nan 0.000 0.516 254 R N -0.289 120.169 120.500 -0.070 0.000 2.092 254 R HA -0.100 4.239 4.340 -0.000 0.000 0.231 254 R C 1.588 177.875 176.300 -0.023 0.000 1.119 254 R CA 1.744 57.805 56.100 -0.065 0.000 0.970 254 R CB -0.233 30.060 30.300 -0.011 0.000 0.864 254 R HN 0.409 nan 8.270 nan 0.000 0.440 255 T N 2.066 116.614 114.554 -0.011 0.000 2.708 255 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 255 T C 1.772 176.473 174.700 0.001 0.000 1.037 255 T CA 1.258 63.381 62.100 0.038 0.000 1.146 255 T CB -0.321 68.583 68.868 0.060 0.000 0.865 255 T HN 0.189 nan 8.240 nan 0.000 0.435 256 L N 1.353 122.550 121.223 -0.043 0.000 2.042 256 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 256 L C 2.310 179.131 176.870 -0.081 0.000 1.076 256 L CA 1.615 56.428 54.840 -0.046 0.000 0.749 256 L CB -0.538 41.511 42.059 -0.017 0.000 0.893 256 L HN 0.102 nan 8.230 nan 0.000 0.432 257 V N -1.891 117.932 119.914 -0.152 0.000 2.446 257 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 257 V C 1.955 178.065 176.094 0.027 0.000 1.039 257 V CA 1.478 63.712 62.300 -0.110 0.000 1.045 257 V CB -0.650 31.041 31.823 -0.221 0.000 0.681 257 V HN 0.517 nan 8.190 nan 0.000 0.459 258 Y N 0.887 121.127 120.300 -0.099 0.000 2.458 258 Y HA 0.510 5.060 4.550 -0.000 0.000 0.254 258 Y C 1.172 177.042 175.900 -0.050 0.000 1.120 258 Y CA 0.196 58.256 58.100 -0.065 0.000 1.282 258 Y CB 0.377 38.802 38.460 -0.058 0.000 1.109 258 Y HN 0.318 nan 8.280 nan 0.000 0.526 259 G N 0.076 108.863 108.800 -0.022 0.000 2.733 259 G HA2 0.357 4.317 3.960 -0.000 0.000 0.686 259 G HA3 0.357 4.317 3.960 -0.000 0.000 0.686 259 G C 0.035 174.937 174.900 0.003 0.000 1.373 259 G CA -0.378 44.688 45.100 -0.056 0.000 0.838 259 G HN 1.239 nan 8.290 nan 0.000 0.588 260 G N -0.646 108.183 108.800 0.049 0.000 2.260 260 G HA2 0.511 4.471 3.960 -0.000 0.000 0.250 260 G HA3 0.511 4.471 3.960 -0.000 0.000 0.250 260 G C -0.952 174.072 174.900 0.207 0.000 1.340 260 G CA 0.046 45.226 45.100 0.132 0.000 1.056 260 G HN 2.196 nan 8.290 nan 0.000 0.471 261 I N -0.196 120.548 120.570 0.289 0.000 2.607 261 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 261 I C -1.543 174.780 176.117 0.343 0.000 1.129 261 I CA -1.112 60.363 61.300 0.291 0.000 1.042 261 I CB 1.627 39.808 38.000 0.300 0.000 1.242 261 I HN 0.707 nan 8.210 nan 0.000 0.421 262 F N 8.611 128.650 119.950 0.149 0.000 2.450 262 F HA 0.774 5.301 4.527 -0.000 0.000 0.332 262 F C -1.205 174.681 175.800 0.143 0.000 1.093 262 F CA -0.540 57.558 58.000 0.163 0.000 1.003 262 F CB 1.538 40.614 39.000 0.127 0.000 1.151 262 F HN 0.305 nan 8.300 nan 0.000 0.474 263 M N 6.453 125.645 119.600 -0.681 0.000 2.378 263 M HA 0.290 4.770 4.480 -0.000 0.000 0.289 263 M C -1.992 173.940 176.300 -0.614 0.000 1.136 263 M CA -0.659 54.336 55.300 -0.508 0.000 0.917 263 M CB 2.600 35.040 32.600 -0.266 0.000 1.669 263 M HN 0.639 nan 8.290 nan 0.000 0.461 264 Y N 3.751 123.806 120.300 -0.408 0.000 2.516 264 Y HA 0.392 4.942 4.550 -0.000 0.000 0.329 264 Y C -2.706 173.122 175.900 -0.121 0.000 1.095 264 Y CA -1.760 56.216 58.100 -0.207 0.000 1.213 264 Y CB 0.957 39.370 38.460 -0.079 0.000 1.109 264 Y HN 0.318 nan 8.280 nan 0.000 0.630 265 P HA 0.380 nan 4.420 nan 0.000 0.276 265 P C -0.267 177.054 177.300 0.034 0.000 1.261 265 P CA -0.254 62.828 63.100 -0.031 0.000 0.800 265 P CB 1.419 33.045 31.700 -0.124 0.000 1.066 266 A N 1.705 124.554 122.820 0.048 0.000 2.386 266 A HA 0.441 4.761 4.320 -0.000 0.000 0.246 266 A C 0.534 178.140 177.584 0.036 0.000 1.089 266 A CA 0.461 52.529 52.037 0.051 0.000 0.790 266 A CB -0.831 18.194 19.000 0.042 0.000 1.042 266 A HN 0.904 nan 8.150 nan 0.000 0.497 267 N N -1.421 117.284 118.700 0.008 0.000 3.453 267 N HA 0.113 4.853 4.740 -0.000 0.000 0.350 267 N C 0.106 175.593 175.510 -0.037 0.000 1.449 267 N CA -0.452 52.592 53.050 -0.010 0.000 0.863 267 N CB 0.266 38.729 38.487 -0.040 0.000 2.022 267 N HN 0.269 nan 8.380 nan 0.000 0.473 268 K N -0.630 119.738 120.400 -0.053 0.000 2.211 268 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 268 K C 0.090 176.666 176.600 -0.039 0.000 1.047 268 K CA 0.804 57.072 56.287 -0.031 0.000 0.935 268 K CB -0.159 32.334 32.500 -0.012 0.000 0.728 268 K HN 0.290 nan 8.250 nan 0.000 0.452 269 K N 2.324 122.661 120.400 -0.105 0.000 2.243 269 K HA -0.006 4.314 4.320 -0.000 0.000 0.232 269 K C -0.916 175.677 176.600 -0.012 0.000 1.237 269 K CA 0.299 56.543 56.287 -0.070 0.000 1.161 269 K CB -0.796 31.593 32.500 -0.186 0.000 1.505 269 K HN 0.140 nan 8.250 nan 0.000 0.271 270 S N 2.719 118.420 115.700 0.002 0.000 3.098 270 S HA -0.080 4.390 4.470 -0.000 0.000 0.854 270 S C -2.216 172.393 174.600 0.015 0.000 1.004 270 S CA -0.436 57.771 58.200 0.012 0.000 1.292 270 S CB 0.099 63.309 63.200 0.017 0.000 0.932 270 S HN 0.475 nan 8.310 nan 0.000 0.283 271 P HA 0.058 nan 4.420 nan 0.000 0.234 271 P C 0.479 177.791 177.300 0.020 0.000 1.167 271 P CA 0.785 63.895 63.100 0.017 0.000 0.763 271 P CB 0.086 31.795 31.700 0.015 0.000 0.835 272 K N -1.074 119.336 120.400 0.018 0.000 2.399 272 K HA 0.418 4.738 4.320 -0.000 0.000 0.204 272 K C 0.926 177.538 176.600 0.020 0.000 1.023 272 K CA 0.167 56.462 56.287 0.013 0.000 1.127 272 K CB 0.056 32.559 32.500 0.005 0.000 0.856 272 K HN 0.045 nan 8.250 nan 0.000 0.514 273 G N 1.157 109.984 108.800 0.044 0.000 2.760 273 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 273 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 273 G C 0.140 175.055 174.900 0.025 0.000 1.359 273 G CA 0.043 45.195 45.100 0.087 0.000 0.861 273 G HN 0.187 nan 8.290 nan 0.000 0.541 274 K N -1.033 119.317 120.400 -0.083 0.000 2.306 274 K HA 0.301 4.621 4.320 -0.000 0.000 0.200 274 K C 1.309 177.781 176.600 -0.214 0.000 1.083 274 K CA -0.123 56.045 56.287 -0.198 0.000 0.959 274 K CB -0.067 32.194 32.500 -0.398 0.000 0.994 274 K HN 0.497 nan 8.250 nan 0.000 0.492 275 L N 3.394 124.446 121.223 -0.284 0.000 2.485 275 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 275 L C 0.245 177.044 176.870 -0.119 0.000 1.207 275 L CA -0.337 54.403 54.840 -0.167 0.000 0.855 275 L CB 0.223 42.213 42.059 -0.115 0.000 1.114 275 L HN 0.088 nan 8.230 nan 0.000 0.485 276 R N 1.169 121.581 120.500 -0.146 0.000 2.539 276 R HA 0.119 4.459 4.340 -0.000 0.000 0.275 276 R C 0.667 176.801 176.300 -0.277 0.000 1.077 276 R CA -0.411 55.527 56.100 -0.269 0.000 1.097 276 R CB 0.541 30.496 30.300 -0.575 0.000 1.018 276 R HN 0.468 nan 8.270 nan 0.000 0.483 277 L N 2.636 123.710 121.223 -0.248 0.000 2.007 277 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 277 L C 1.529 178.303 176.870 -0.159 0.000 1.073 277 L CA 1.654 56.401 54.840 -0.154 0.000 0.744 277 L CB -0.532 41.471 42.059 -0.093 0.000 0.898 277 L HN 0.680 nan 8.230 nan 0.000 0.435 278 L N -0.950 120.142 121.223 -0.218 0.000 1.989 278 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 278 L C 2.093 178.962 176.870 -0.001 0.000 1.071 278 L CA 1.843 56.645 54.840 -0.063 0.000 0.749 278 L CB -0.850 41.221 42.059 0.021 0.000 0.890 278 L HN 0.507 nan 8.230 nan 0.000 0.431 279 Y N -2.508 117.830 120.300 0.062 0.000 2.524 279 Y HA 0.361 4.911 4.550 -0.000 0.000 0.266 279 Y C 1.348 177.274 175.900 0.043 0.000 1.180 279 Y CA -0.493 57.643 58.100 0.060 0.000 1.244 279 Y CB -0.319 38.169 38.460 0.047 0.000 1.125 279 Y HN 0.136 nan 8.280 nan 0.000 0.524 280 E N -0.838 119.354 120.200 -0.012 0.000 3.701 280 E HA 0.060 4.410 4.350 -0.000 0.000 0.206 280 E C 1.418 178.011 176.600 -0.012 0.000 1.229 280 E CA 0.599 57.005 56.400 0.010 0.000 1.573 280 E CB -0.365 29.331 29.700 -0.007 0.000 1.449 280 E HN 0.296 nan 8.360 nan 0.000 0.618 281 C N 1.688 120.969 119.300 -0.032 0.000 2.436 281 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 281 C C 2.445 177.450 174.990 0.024 0.000 1.241 281 C CA 1.307 60.328 59.018 0.004 0.000 1.721 281 C CB -1.261 26.474 27.740 -0.009 0.000 2.043 281 C HN 0.454 nan 8.230 nan 0.000 0.472 282 N N 0.954 119.666 118.700 0.020 0.000 2.043 282 N HA -0.120 4.620 4.740 -0.000 0.000 0.193 282 N C -1.010 174.534 175.510 0.057 0.000 1.037 282 N CA 1.544 54.627 53.050 0.055 0.000 0.851 282 N CB -0.892 37.639 38.487 0.073 0.000 1.027 282 N HN 0.409 nan 8.380 nan 0.000 0.422 283 P HA -0.146 nan 4.420 nan 0.000 0.216 283 P C 1.105 178.433 177.300 0.047 0.000 1.153 283 P CA 1.271 64.356 63.100 -0.025 0.000 0.858 283 P CB 0.105 31.768 31.700 -0.062 0.000 0.789 284 M N -1.570 118.053 119.600 0.039 0.000 2.254 284 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 284 M C 2.052 178.396 176.300 0.074 0.000 1.066 284 M CA 1.388 56.714 55.300 0.044 0.000 1.123 284 M CB -1.777 30.808 32.600 -0.025 0.000 1.388 284 M HN -0.108 nan 8.290 nan 0.000 0.425 285 A N -0.861 122.008 122.820 0.083 0.000 1.897 285 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 285 A C 2.141 179.780 177.584 0.092 0.000 1.181 285 A CA 1.053 53.137 52.037 0.078 0.000 0.620 285 A CB -1.014 18.030 19.000 0.072 0.000 0.821 285 A HN 0.455 nan 8.150 nan 0.000 0.443 286 Y N 0.607 120.907 120.300 0.000 0.000 2.145 286 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 286 Y C 2.384 178.283 175.900 -0.002 0.000 1.145 286 Y CA 2.053 60.150 58.100 -0.005 0.000 1.148 286 Y CB -0.245 38.199 38.460 -0.026 0.000 0.981 286 Y HN 0.075 nan 8.280 nan 0.000 0.507 287 V N 0.006 120.046 119.914 0.210 0.000 2.343 287 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 287 V C 2.432 178.552 176.094 0.044 0.000 1.051 287 V CA 1.959 64.339 62.300 0.132 0.000 1.036 287 V CB -0.635 31.290 31.823 0.169 0.000 0.654 287 V HN 0.434 nan 8.190 nan 0.000 0.451 288 M N -0.415 119.211 119.600 0.044 0.000 2.065 288 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 288 M C 2.252 178.538 176.300 -0.023 0.000 1.069 288 M CA 1.789 57.101 55.300 0.019 0.000 1.110 288 M CB -1.173 31.446 32.600 0.032 0.000 1.328 288 M HN 0.448 nan 8.290 nan 0.000 0.405 289 E N -0.407 119.758 120.200 -0.059 0.000 2.110 289 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 289 E C 1.958 178.482 176.600 -0.126 0.000 0.988 289 E CA 0.788 57.132 56.400 -0.094 0.000 0.804 289 E CB -0.078 29.548 29.700 -0.123 0.000 0.745 289 E HN 0.319 nan 8.360 nan 0.000 0.458 290 K N 0.343 120.633 120.400 -0.183 0.000 2.211 290 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 290 K C 1.762 178.316 176.600 -0.076 0.000 1.050 290 K CA 0.822 57.012 56.287 -0.162 0.000 0.945 290 K CB -0.079 32.305 32.500 -0.194 0.000 0.732 290 K HN 0.070 nan 8.250 nan 0.000 0.451 291 A N -0.149 122.640 122.820 -0.052 0.000 2.218 291 A HA 0.259 4.579 4.320 -0.000 0.000 0.209 291 A C 1.232 178.799 177.584 -0.028 0.000 1.168 291 A CA 1.007 53.026 52.037 -0.030 0.000 0.804 291 A CB -0.016 18.977 19.000 -0.012 0.000 0.834 291 A HN 0.332 nan 8.150 nan 0.000 0.482 292 G N -2.253 106.527 108.800 -0.035 0.000 2.131 292 G HA2 0.107 4.067 3.960 -0.000 0.000 0.201 292 G HA3 0.107 4.067 3.960 -0.000 0.000 0.201 292 G C 0.522 175.412 174.900 -0.017 0.000 1.000 292 G CA 0.173 45.257 45.100 -0.027 0.000 0.680 292 G HN 1.322 nan 8.290 nan 0.000 0.514 293 G N -1.161 107.630 108.800 -0.015 0.000 3.016 293 G HA2 0.851 4.811 3.960 -0.000 0.000 0.270 293 G HA3 0.851 4.811 3.960 -0.000 0.000 0.270 293 G C -0.399 174.499 174.900 -0.004 0.000 1.352 293 G CA -1.095 44.005 45.100 -0.001 0.000 1.060 293 G HN 0.669 nan 8.290 nan 0.000 0.538 294 L N -0.648 120.580 121.223 0.007 0.000 2.323 294 L HA 0.785 5.125 4.340 -0.000 0.000 0.265 294 L C -0.194 176.683 176.870 0.011 0.000 1.012 294 L CA -1.141 53.699 54.840 0.000 0.000 0.820 294 L CB 2.452 44.507 42.059 -0.007 0.000 1.334 294 L HN 0.645 nan 8.230 nan 0.000 0.427 295 A N 0.829 123.651 122.820 0.004 0.000 2.446 295 A HA 0.673 4.993 4.320 -0.000 0.000 0.282 295 A C -0.699 176.879 177.584 -0.011 0.000 1.102 295 A CA -0.367 51.678 52.037 0.014 0.000 0.737 295 A CB 1.690 20.709 19.000 0.031 0.000 1.212 295 A HN 0.601 nan 8.150 nan 0.000 0.434 296 T N -0.055 114.478 114.554 -0.035 0.000 2.901 296 T HA 0.601 4.951 4.350 -0.000 0.000 0.293 296 T C 1.066 175.705 174.700 -0.101 0.000 1.084 296 T CA 0.492 62.547 62.100 -0.076 0.000 1.008 296 T CB 1.568 70.367 68.868 -0.114 0.000 1.170 296 T HN 1.147 nan 8.240 nan 0.000 0.509 297 T N -0.916 113.559 114.554 -0.131 0.000 3.086 297 T HA 0.448 4.798 4.350 -0.000 0.000 0.250 297 T C 1.555 176.081 174.700 -0.291 0.000 1.074 297 T CA 0.977 62.991 62.100 -0.145 0.000 0.988 297 T CB -0.054 68.755 68.868 -0.098 0.000 0.988 297 T HN 1.505 nan 8.240 nan 0.000 0.530 298 G N 1.633 110.190 108.800 -0.405 0.000 2.313 298 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.215 298 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.215 298 G C 0.929 175.485 174.900 -0.573 0.000 1.023 298 G CA 0.304 44.901 45.100 -0.840 0.000 0.626 298 G HN 0.540 nan 8.290 nan 0.000 0.503 299 K N 0.593 120.802 120.400 -0.319 0.000 2.240 299 K HA 0.303 4.623 4.320 -0.000 0.000 0.202 299 K C 1.029 177.563 176.600 -0.110 0.000 1.053 299 K CA 1.032 57.219 56.287 -0.167 0.000 0.973 299 K CB 0.228 32.665 32.500 -0.104 0.000 0.924 299 K HN 0.647 nan 8.250 nan 0.000 0.477 300 E N 0.325 120.464 120.200 -0.101 0.000 2.410 300 E HA 0.555 4.904 4.350 -0.000 0.000 0.269 300 E C -1.387 175.177 176.600 -0.060 0.000 0.937 300 E CA -1.161 55.201 56.400 -0.065 0.000 0.793 300 E CB 1.637 31.311 29.700 -0.043 0.000 1.314 300 E HN -0.017 nan 8.360 nan 0.000 0.447 301 A N 1.461 124.259 122.820 -0.037 0.000 2.409 301 A HA 0.286 4.606 4.320 -0.000 0.000 0.267 301 A C 1.173 178.750 177.584 -0.012 0.000 1.127 301 A CA -0.490 51.532 52.037 -0.025 0.000 0.795 301 A CB 0.442 19.434 19.000 -0.014 0.000 1.061 301 A HN 0.491 nan 8.150 nan 0.000 0.502 302 V N 3.649 123.558 119.914 -0.008 0.000 2.278 302 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 302 V C 2.302 178.412 176.094 0.027 0.000 1.062 302 V CA 2.399 64.702 62.300 0.006 0.000 1.038 302 V CB -0.965 30.868 31.823 0.016 0.000 0.646 302 V HN 0.852 nan 8.190 nan 0.000 0.447 303 L N -0.094 121.154 121.223 0.042 0.000 2.549 303 L HA -0.120 4.220 4.340 -0.000 0.000 0.230 303 L C 1.657 178.564 176.870 0.062 0.000 1.162 303 L CA 0.936 55.819 54.840 0.072 0.000 0.834 303 L CB -0.517 41.594 42.059 0.088 0.000 0.947 303 L HN 0.402 nan 8.230 nan 0.000 0.452 304 D N -0.255 120.166 120.400 0.035 0.000 2.379 304 D HA 0.197 4.837 4.640 -0.000 0.000 0.208 304 D C 0.871 177.181 176.300 0.017 0.000 1.065 304 D CA 0.135 54.152 54.000 0.027 0.000 0.848 304 D CB 0.573 41.382 40.800 0.015 0.000 0.949 304 D HN 0.235 nan 8.370 nan 0.000 0.509 305 I N 1.698 122.277 120.570 0.014 0.000 2.598 305 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 305 I C 0.314 176.433 176.117 0.003 0.000 1.140 305 I CA -0.057 61.245 61.300 0.003 0.000 1.420 305 I CB 1.034 39.032 38.000 -0.003 0.000 1.387 305 I HN -0.353 nan 8.210 nan 0.000 0.553 306 V N 8.983 128.893 119.914 -0.006 0.000 2.368 306 V HA 0.180 4.300 4.120 -0.000 0.000 0.266 306 V C -1.885 174.195 176.094 -0.023 0.000 1.045 306 V CA -1.500 60.791 62.300 -0.015 0.000 0.899 306 V CB 0.463 32.277 31.823 -0.016 0.000 1.006 306 V HN 0.617 nan 8.190 nan 0.000 0.470 307 P HA 0.155 nan 4.420 nan 0.000 0.267 307 P C 0.648 177.924 177.300 -0.041 0.000 1.200 307 P CA 0.265 63.341 63.100 -0.040 0.000 0.772 307 P CB 0.687 32.354 31.700 -0.055 0.000 0.855 308 T N -0.709 113.824 114.554 -0.035 0.000 2.955 308 T HA 0.121 4.471 4.350 -0.000 0.000 0.251 308 T C -0.083 174.599 174.700 -0.031 0.000 1.002 308 T CA 0.490 62.572 62.100 -0.029 0.000 0.970 308 T CB 0.037 68.894 68.868 -0.018 0.000 1.091 308 T HN 0.490 nan 8.240 nan 0.000 0.495 309 D N -0.301 120.077 120.400 -0.036 0.000 2.661 309 D HA 0.344 4.984 4.640 -0.000 0.000 0.228 309 D C 1.003 177.258 176.300 -0.076 0.000 1.183 309 D CA -0.645 53.331 54.000 -0.040 0.000 0.844 309 D CB 1.375 42.172 40.800 -0.006 0.000 1.555 309 D HN 0.090 nan 8.370 nan 0.000 0.453 310 I N -0.413 120.072 120.570 -0.141 0.000 2.676 310 I HA 0.045 4.215 4.170 -0.000 0.000 0.259 310 I C 0.433 176.392 176.117 -0.263 0.000 1.194 310 I CA 0.768 61.930 61.300 -0.229 0.000 1.473 310 I CB -0.076 37.725 38.000 -0.332 0.000 1.096 310 I HN 0.283 nan 8.210 nan 0.000 0.443 311 H N 2.021 121.119 119.070 0.047 0.000 2.472 311 H HA 0.315 4.871 4.556 -0.000 0.000 0.287 311 H C -0.042 175.271 175.328 -0.025 0.000 1.112 311 H CA -0.329 55.748 56.048 0.047 0.000 1.021 311 H CB -0.104 29.712 29.762 0.091 0.000 1.635 311 H HN 0.522 nan 8.280 nan 0.000 0.559 312 Q N 1.764 121.570 119.800 0.011 0.000 2.313 312 Q HA 0.135 4.475 4.340 -0.000 0.000 0.266 312 Q C -0.224 175.747 176.000 -0.049 0.000 0.989 312 Q CA -0.244 55.550 55.803 -0.014 0.000 0.890 312 Q CB 0.845 29.564 28.738 -0.033 0.000 1.200 312 Q HN 0.342 nan 8.270 nan 0.000 0.396 313 R N 1.671 122.154 120.500 -0.030 0.000 2.549 313 R HA 0.779 5.119 4.340 -0.000 0.000 0.267 313 R C -1.036 175.241 176.300 -0.038 0.000 1.045 313 R CA -0.311 55.762 56.100 -0.045 0.000 1.115 313 R CB 1.467 31.750 30.300 -0.028 0.000 1.121 313 R HN 0.700 nan 8.270 nan 0.000 0.543 314 A N 1.777 124.574 122.820 -0.038 0.000 2.555 314 A HA 0.466 4.786 4.320 -0.000 0.000 0.297 314 A C -2.775 174.807 177.584 -0.003 0.000 1.060 314 A CA -1.495 50.529 52.037 -0.022 0.000 0.710 314 A CB 1.649 20.632 19.000 -0.028 0.000 1.282 314 A HN 0.378 nan 8.150 nan 0.000 0.399 315 P HA 0.595 nan 4.420 nan 0.000 0.272 315 P C -0.664 176.647 177.300 0.018 0.000 1.223 315 P CA -0.084 63.035 63.100 0.033 0.000 0.784 315 P CB 0.762 32.467 31.700 0.008 0.000 0.923 316 I N 1.691 122.287 120.570 0.043 0.000 2.722 316 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 316 I C -1.704 174.425 176.117 0.021 0.000 1.267 316 I CA -0.813 60.512 61.300 0.042 0.000 1.036 316 I CB 1.438 39.500 38.000 0.103 0.000 1.281 316 I HN 0.101 nan 8.210 nan 0.000 0.423 317 I N 8.026 128.594 120.570 -0.003 0.000 2.478 317 I HA 0.511 4.681 4.170 -0.000 0.000 0.287 317 I C -1.162 174.980 176.117 0.041 0.000 1.042 317 I CA -0.297 60.991 61.300 -0.020 0.000 1.067 317 I CB 1.794 39.734 38.000 -0.101 0.000 1.233 317 I HN 0.374 nan 8.210 nan 0.000 0.431 318 L N 4.085 125.381 121.223 0.121 0.000 2.409 318 L HA 1.173 5.513 4.340 -0.000 0.000 0.255 318 L C 0.014 176.970 176.870 0.143 0.000 1.027 318 L CA -0.428 54.488 54.840 0.127 0.000 0.834 318 L CB 1.509 43.662 42.059 0.156 0.000 1.426 318 L HN 0.797 nan 8.230 nan 0.000 0.411 319 G N -0.703 108.157 108.800 0.100 0.000 2.260 319 G HA2 0.156 4.116 3.960 -0.000 0.000 0.250 319 G HA3 0.156 4.116 3.960 -0.000 0.000 0.250 319 G C -1.101 173.839 174.900 0.067 0.000 1.340 319 G CA -0.414 44.745 45.100 0.099 0.000 1.056 319 G HN 0.842 nan 8.290 nan 0.000 0.471 320 S N 3.263 119.006 115.700 0.073 0.000 2.546 320 S HA 0.307 4.777 4.470 -0.000 0.000 0.290 320 S C -0.550 174.081 174.600 0.052 0.000 1.290 320 S CA 0.152 58.383 58.200 0.053 0.000 1.069 320 S CB 1.527 64.761 63.200 0.058 0.000 0.846 320 S HN 0.559 nan 8.310 nan 0.000 0.495 321 P HA -0.207 nan 4.420 nan 0.000 0.213 321 P C 0.972 178.294 177.300 0.037 0.000 1.170 321 P CA 1.418 64.533 63.100 0.025 0.000 0.902 321 P CB 0.143 31.851 31.700 0.013 0.000 0.789 322 E N -0.587 119.641 120.200 0.048 0.000 2.209 322 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 322 E C 1.750 178.407 176.600 0.096 0.000 0.993 322 E CA 0.951 57.389 56.400 0.063 0.000 0.819 322 E CB -0.324 29.414 29.700 0.064 0.000 0.745 322 E HN 0.351 nan 8.360 nan 0.000 0.477 323 D N -0.062 120.413 120.400 0.125 0.000 2.162 323 D HA -0.068 4.571 4.640 -0.000 0.000 0.205 323 D C 2.061 178.411 176.300 0.082 0.000 0.964 323 D CA 0.647 54.761 54.000 0.191 0.000 0.847 323 D CB 0.137 41.103 40.800 0.276 0.000 0.988 323 D HN 0.032 nan 8.370 nan 0.000 0.480 324 V N 1.672 121.606 119.914 0.034 0.000 2.548 324 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 324 V C 2.704 178.770 176.094 -0.047 0.000 1.055 324 V CA 2.043 64.320 62.300 -0.039 0.000 1.065 324 V CB -0.851 30.963 31.823 -0.016 0.000 0.681 324 V HN 0.328 nan 8.190 nan 0.000 0.462 325 T N -1.597 112.955 114.554 -0.005 0.000 2.857 325 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 325 T C 1.742 176.450 174.700 0.013 0.000 1.048 325 T CA 1.493 63.594 62.100 0.002 0.000 1.139 325 T CB -0.283 68.595 68.868 0.016 0.000 0.874 325 T HN 0.575 nan 8.240 nan 0.000 0.455 326 E N 0.595 120.817 120.200 0.036 0.000 2.085 326 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 326 E C 2.094 178.721 176.600 0.044 0.000 0.994 326 E CA 1.134 57.579 56.400 0.075 0.000 0.801 326 E CB -0.224 29.575 29.700 0.165 0.000 0.743 326 E HN 0.438 nan 8.360 nan 0.000 0.453 327 L N 0.748 121.906 121.223 -0.108 0.000 2.056 327 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 327 L C 2.094 178.987 176.870 0.038 0.000 1.078 327 L CA 1.389 56.100 54.840 -0.214 0.000 0.749 327 L CB -0.379 41.330 42.059 -0.583 0.000 0.901 327 L HN 0.222 nan 8.230 nan 0.000 0.433 328 L N -0.529 120.706 121.223 0.020 0.000 2.127 328 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 328 L C 2.508 179.441 176.870 0.105 0.000 1.089 328 L CA 1.509 56.384 54.840 0.058 0.000 0.757 328 L CB -0.496 41.556 42.059 -0.013 0.000 0.899 328 L HN 0.406 nan 8.230 nan 0.000 0.434 329 E N 0.145 120.389 120.200 0.074 0.000 2.047 329 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 329 E C 2.275 178.935 176.600 0.099 0.000 0.987 329 E CA 1.103 57.548 56.400 0.074 0.000 0.799 329 E CB -0.081 29.652 29.700 0.055 0.000 0.752 329 E HN 0.475 nan 8.360 nan 0.000 0.449 330 I N 0.354 120.979 120.570 0.092 0.000 2.335 330 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 330 I C 2.055 178.219 176.117 0.079 0.000 1.129 330 I CA 1.106 62.459 61.300 0.089 0.000 1.402 330 I CB -0.227 37.781 38.000 0.013 0.000 1.069 330 I HN 0.122 nan 8.210 nan 0.000 0.424 331 Y N 1.214 121.519 120.300 0.008 0.000 2.200 331 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 331 Y C 2.741 178.674 175.900 0.055 0.000 1.137 331 Y CA 1.591 59.688 58.100 -0.006 0.000 1.163 331 Y CB -0.247 38.182 38.460 -0.051 0.000 0.988 331 Y HN 0.189 nan 8.280 nan 0.000 0.518 332 Q N -0.119 119.802 119.800 0.200 0.000 2.079 332 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 332 Q C 2.275 178.335 176.000 0.100 0.000 0.974 332 Q CA 1.495 57.374 55.803 0.126 0.000 0.840 332 Q CB -0.194 28.594 28.738 0.082 0.000 0.898 332 Q HN 0.396 nan 8.270 nan 0.000 0.430 333 K N 0.664 121.129 120.400 0.108 0.000 2.074 333 K HA -0.209 4.110 4.320 -0.000 0.000 0.209 333 K C 0.757 177.324 176.600 -0.056 0.000 1.048 333 K CA 1.609 57.911 56.287 0.024 0.000 0.926 333 K CB -0.072 32.441 32.500 0.023 0.000 0.713 333 K HN 0.303 nan 8.250 nan 0.000 0.444 334 H N -0.256 118.798 119.070 -0.027 0.000 2.592 334 H HA 0.310 4.866 4.556 -0.000 0.000 0.291 334 H C 0.060 175.385 175.328 -0.005 0.000 1.052 334 H CA 0.191 56.218 56.048 -0.034 0.000 1.175 334 H CB 0.333 30.046 29.762 -0.082 0.000 1.378 334 H HN 0.301 nan 8.280 nan 0.000 0.576 335 A N 0.000 122.877 122.820 0.095 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.082 52.037 0.075 0.000 0.836 335 A CB 0.000 19.049 19.000 0.082 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486