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 2xbn_1_A DATA FIRST_RESID 22 DATA SEQUENCE RDLLSKFDGL IAERQKLLDS GVTDPFAIVM EQVKSPTEAV IRGKDTILLG DATA SEQUENCE TYNYMGMTFD PDVIAAGKEA LEKFGSGTNG SRMLNGTFHD HMEVEQALRD DATA SEQUENCE FYGTTGAIVF STGYMANLGI ISTLAGKGEY VILDADSHAS IYDGCQQGNA DATA SEQUENCE EIVRFRHNSV EDLDKRLGRL PKEPAKLVVL EGVYSMLGDI APLKEMVAVA DATA SEQUENCE KKHGAMVLVD EAHSMGFFGP NGRGVYEAQG LEGQIDFVVG TFSKSVGTVG DATA SEQUENCE GFVVSNHPKF EAVRLACRPY IFTASLPPSV VATATTSIRK LMTAHEKRER DATA SEQUENCE LWSNARALHG GLKAMGFRLG TETCDSAIVA VMLEDQEQAA MMWQALLDGG DATA SEQUENCE LYVNMARPPA TPAGTFLLRC SICAEHTPAQ IQTVLGMFQA AGRAVGVI 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.288 176.300 -0.019 0.000 0.893 22 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 22 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 23 D N 0.259 120.645 120.400 -0.023 0.000 2.867 23 D HA 0.234 4.880 4.640 0.010 0.000 0.308 23 D C 0.672 176.948 176.300 -0.041 0.000 1.202 23 D CA -0.839 53.148 54.000 -0.021 0.000 1.035 23 D CB 0.237 41.036 40.800 -0.002 0.000 1.427 23 D HN 0.385 nan 8.370 nan 0.000 0.570 24 L N -0.913 120.293 121.223 -0.028 0.000 2.265 24 L HA -0.028 4.318 4.340 0.010 0.000 0.215 24 L C 1.571 178.384 176.870 -0.094 0.000 1.117 24 L CA 0.809 55.619 54.840 -0.050 0.000 0.782 24 L CB -0.418 41.640 42.059 -0.002 0.000 0.914 24 L HN 0.257 nan 8.230 nan 0.000 0.441 25 L N -1.889 119.327 121.223 -0.013 0.000 2.585 25 L HA 0.073 4.420 4.340 0.010 0.000 0.226 25 L C 2.324 179.166 176.870 -0.046 0.000 1.113 25 L CA 0.474 55.358 54.840 0.074 0.000 0.876 25 L CB -0.082 42.130 42.059 0.256 0.000 1.072 25 L HN -0.012 nan 8.230 nan 0.000 0.468 26 S N 0.636 116.280 115.700 -0.094 0.000 2.400 26 S HA -0.221 4.256 4.470 0.010 0.000 0.232 26 S C 1.882 176.386 174.600 -0.160 0.000 1.025 26 S CA 1.453 59.603 58.200 -0.084 0.000 0.993 26 S CB -0.252 62.908 63.200 -0.068 0.000 0.808 26 S HN 0.593 nan 8.310 nan 0.000 0.478 27 K N 0.510 120.701 120.400 -0.347 0.000 2.442 27 K HA -0.045 4.281 4.320 0.010 0.000 0.198 27 K C 0.622 176.975 176.600 -0.411 0.000 1.044 27 K CA 1.161 57.193 56.287 -0.425 0.000 0.948 27 K CB -0.418 31.742 32.500 -0.568 0.000 0.762 27 K HN 0.321 nan 8.250 nan 0.000 0.472 28 F N 1.668 121.615 119.950 -0.005 0.000 2.727 28 F HA 0.166 4.698 4.527 0.009 0.000 0.302 28 F C 1.084 176.885 175.800 0.002 0.000 1.097 28 F CA -0.525 57.474 58.000 -0.002 0.000 1.330 28 F CB -0.001 38.998 39.000 -0.002 0.000 1.084 28 F HN -0.054 nan 8.300 nan 0.000 0.578 29 D N 0.643 121.107 120.400 0.107 0.000 2.133 29 D HA -0.164 4.482 4.640 0.010 0.000 0.195 29 D C 2.534 178.873 176.300 0.065 0.000 0.997 29 D CA 1.610 55.654 54.000 0.073 0.000 0.840 29 D CB -0.663 40.154 40.800 0.029 0.000 0.947 29 D HN 0.345 nan 8.370 nan 0.000 0.452 30 G N 0.651 109.484 108.800 0.055 0.000 2.421 30 G HA2 -0.201 3.766 3.960 0.010 0.000 0.216 30 G HA3 -0.201 3.766 3.960 0.010 0.000 0.216 30 G C 1.794 176.732 174.900 0.065 0.000 1.171 30 G CA 0.370 45.498 45.100 0.048 0.000 0.775 30 G HN 0.266 nan 8.290 nan 0.000 0.543 31 L N 0.039 121.320 121.223 0.097 0.000 2.083 31 L HA 0.005 4.351 4.340 0.010 0.000 0.209 31 L C 2.844 179.763 176.870 0.082 0.000 1.083 31 L CA 0.544 55.444 54.840 0.099 0.000 0.752 31 L CB -0.341 41.796 42.059 0.130 0.000 0.899 31 L HN 0.196 nan 8.230 nan 0.000 0.433 32 I N -0.052 120.570 120.570 0.086 0.000 2.179 32 I HA -0.297 3.880 4.170 0.010 0.000 0.242 32 I C 2.805 178.949 176.117 0.045 0.000 1.088 32 I CA 1.265 62.603 61.300 0.063 0.000 1.357 32 I CB -0.434 37.607 38.000 0.069 0.000 1.051 32 I HN 0.202 nan 8.210 nan 0.000 0.409 33 A N 0.303 123.149 122.820 0.043 0.000 1.902 33 A HA -0.228 4.098 4.320 0.010 0.000 0.217 33 A C 2.202 179.800 177.584 0.023 0.000 1.181 33 A CA 1.722 53.776 52.037 0.028 0.000 0.623 33 A CB -0.576 18.440 19.000 0.026 0.000 0.818 33 A HN 0.443 nan 8.150 nan 0.000 0.443 34 E N -0.864 119.354 120.200 0.030 0.000 2.077 34 E HA -0.198 4.159 4.350 0.010 0.000 0.193 34 E C 2.297 178.903 176.600 0.010 0.000 0.989 34 E CA 1.150 57.565 56.400 0.024 0.000 0.800 34 E CB -0.164 29.559 29.700 0.038 0.000 0.746 34 E HN 0.625 nan 8.360 nan 0.000 0.452 35 R N 0.924 121.436 120.500 0.020 0.000 2.073 35 R HA -0.228 4.118 4.340 0.010 0.000 0.234 35 R C 2.365 178.657 176.300 -0.015 0.000 1.134 35 R CA 1.738 57.837 56.100 -0.002 0.000 0.952 35 R CB -0.054 30.263 30.300 0.029 0.000 0.850 35 R HN 0.007 nan 8.270 nan 0.000 0.433 36 Q N 1.078 120.878 119.800 0.001 0.000 2.170 36 Q HA -0.164 4.182 4.340 0.010 0.000 0.203 36 Q C 1.809 177.805 176.000 -0.008 0.000 0.976 36 Q CA 1.900 57.703 55.803 -0.001 0.000 0.858 36 Q CB -0.090 28.652 28.738 0.007 0.000 0.907 36 Q HN 0.309 nan 8.270 nan 0.000 0.433 37 K N -0.653 119.742 120.400 -0.008 0.000 2.057 37 K HA -0.157 4.169 4.320 0.010 0.000 0.207 37 K C 1.924 178.509 176.600 -0.024 0.000 1.049 37 K CA 1.258 57.538 56.287 -0.012 0.000 0.931 37 K CB -0.276 32.220 32.500 -0.007 0.000 0.714 37 K HN 0.305 nan 8.250 nan 0.000 0.440 38 L N 1.573 122.772 121.223 -0.040 0.000 2.017 38 L HA -0.150 4.196 4.340 0.010 0.000 0.208 38 L C 1.907 178.747 176.870 -0.050 0.000 1.073 38 L CA 1.617 56.419 54.840 -0.064 0.000 0.745 38 L CB -0.394 41.594 42.059 -0.119 0.000 0.894 38 L HN 0.216 nan 8.230 nan 0.000 0.432 39 L N -0.682 120.517 121.223 -0.040 0.000 2.201 39 L HA -0.173 4.173 4.340 0.010 0.000 0.212 39 L C 2.005 178.870 176.870 -0.009 0.000 1.105 39 L CA 0.894 55.721 54.840 -0.021 0.000 0.775 39 L CB -0.837 41.214 42.059 -0.014 0.000 0.913 39 L HN 0.274 nan 8.230 nan 0.000 0.440 40 D N -0.302 120.092 120.400 -0.011 0.000 2.263 40 D HA -0.148 4.498 4.640 0.010 0.000 0.208 40 D C 2.332 178.628 176.300 -0.007 0.000 0.971 40 D CA 1.471 55.467 54.000 -0.007 0.000 0.867 40 D CB 0.002 40.797 40.800 -0.007 0.000 0.929 40 D HN 0.342 nan 8.370 nan 0.000 0.492 41 S N -1.030 114.664 115.700 -0.010 0.000 2.515 41 S HA 0.106 4.582 4.470 0.010 0.000 0.231 41 S C 1.806 176.407 174.600 0.002 0.000 0.987 41 S CA 0.987 59.183 58.200 -0.007 0.000 0.936 41 S CB 0.133 63.325 63.200 -0.013 0.000 0.766 41 S HN 0.315 nan 8.310 nan 0.000 0.528 42 G N -0.013 108.791 108.800 0.006 0.000 2.176 42 G HA2 -0.223 3.743 3.960 0.010 0.000 0.232 42 G HA3 -0.223 3.743 3.960 0.010 0.000 0.232 42 G C 0.108 175.026 174.900 0.030 0.000 0.986 42 G CA -0.004 45.104 45.100 0.014 0.000 0.643 42 G HN 0.907 nan 8.290 nan 0.000 0.522 43 V N 1.815 121.755 119.914 0.045 0.000 2.775 43 V HA 0.563 4.689 4.120 0.010 0.000 0.299 43 V C 1.215 177.380 176.094 0.119 0.000 1.062 43 V CA 0.755 63.116 62.300 0.102 0.000 1.063 43 V CB 1.006 32.901 31.823 0.120 0.000 0.994 43 V HN 0.436 nan 8.190 nan 0.000 0.483 44 T N 4.777 119.449 114.554 0.196 0.000 2.934 44 T HA -0.017 4.339 4.350 0.010 0.000 0.306 44 T C -0.025 174.818 174.700 0.239 0.000 1.042 44 T CA 0.100 62.328 62.100 0.214 0.000 1.145 44 T CB 0.026 69.030 68.868 0.226 0.000 0.982 44 T HN 0.841 nan 8.240 nan 0.000 0.544 45 D N 4.120 124.593 120.400 0.121 0.000 2.389 45 D HA 0.045 4.691 4.640 0.010 0.000 0.263 45 D C -1.002 175.321 176.300 0.039 0.000 1.255 45 D CA -2.059 51.950 54.000 0.015 0.000 0.914 45 D CB 1.066 41.880 40.800 0.024 0.000 1.116 45 D HN 0.195 nan 8.370 nan 0.000 0.502 46 P HA -0.074 nan 4.420 nan 0.000 0.226 46 P C 0.820 178.175 177.300 0.092 0.000 1.153 46 P CA 0.469 63.394 63.100 -0.291 0.000 0.777 46 P CB 0.069 31.198 31.700 -0.951 0.000 0.794 47 F N -0.097 119.838 119.950 -0.024 0.000 2.732 47 F HA 0.389 4.923 4.527 0.011 0.000 0.303 47 F C 1.741 177.555 175.800 0.024 0.000 1.110 47 F CA -0.771 57.227 58.000 -0.004 0.000 1.355 47 F CB -0.795 38.187 39.000 -0.030 0.000 1.081 47 F HN -0.045 nan 8.300 nan 0.000 0.565 48 A N -0.360 122.586 122.820 0.210 0.000 2.605 48 A HA 0.330 4.656 4.320 0.010 0.000 0.292 48 A C 0.429 178.088 177.584 0.125 0.000 1.055 48 A CA -0.171 51.948 52.037 0.138 0.000 0.969 48 A CB -0.174 18.888 19.000 0.103 0.000 1.236 48 A HN -0.037 nan 8.150 nan 0.000 0.534 49 I N 1.501 122.171 120.570 0.166 0.000 2.618 49 I HA 0.087 4.264 4.170 0.010 0.000 0.284 49 I C -0.226 175.920 176.117 0.048 0.000 1.146 49 I CA 0.620 62.002 61.300 0.136 0.000 1.425 49 I CB 1.004 39.126 38.000 0.203 0.000 1.383 49 I HN -0.021 nan 8.210 nan 0.000 0.562 50 V N 7.417 127.343 119.914 0.020 0.000 2.448 50 V HA 0.311 4.437 4.120 0.010 0.000 0.295 50 V C 0.315 176.388 176.094 -0.035 0.000 1.025 50 V CA -0.841 61.455 62.300 -0.007 0.000 0.859 50 V CB 1.830 33.657 31.823 0.005 0.000 0.988 50 V HN 0.514 nan 8.190 nan 0.000 0.431 51 M N 3.794 123.362 119.600 -0.053 0.000 2.383 51 M HA 0.296 4.782 4.480 0.010 0.000 0.337 51 M C 1.099 177.385 176.300 -0.025 0.000 1.422 51 M CA 0.014 55.279 55.300 -0.057 0.000 1.333 51 M CB 0.239 32.798 32.600 -0.069 0.000 1.488 51 M HN 0.606 nan 8.290 nan 0.000 0.454 52 E N 1.903 122.091 120.200 -0.019 0.000 2.107 52 E HA -0.030 4.326 4.350 0.010 0.000 0.191 52 E C 0.014 176.614 176.600 0.000 0.000 0.982 52 E CA 1.071 57.467 56.400 -0.007 0.000 0.809 52 E CB 0.451 30.147 29.700 -0.007 0.000 0.756 52 E HN 0.667 nan 8.360 nan 0.000 0.459 53 Q N -0.666 119.133 119.800 -0.001 0.000 2.389 53 Q HA 0.503 4.850 4.340 0.010 0.000 0.277 53 Q C -1.320 174.689 176.000 0.014 0.000 1.082 53 Q CA -0.573 55.237 55.803 0.012 0.000 0.810 53 Q CB 3.275 32.016 28.738 0.004 0.000 1.374 53 Q HN -0.195 nan 8.270 nan 0.000 0.422 54 V N 2.516 122.461 119.914 0.052 0.000 2.380 54 V HA 0.202 4.328 4.120 0.010 0.000 0.286 54 V C 0.254 176.366 176.094 0.030 0.000 1.015 54 V CA -0.518 61.822 62.300 0.066 0.000 0.834 54 V CB 1.284 33.205 31.823 0.163 0.000 1.009 54 V HN 0.738 nan 8.190 nan 0.000 0.428 55 K N 2.253 122.586 120.400 -0.111 0.000 2.186 55 K HA 0.142 4.468 4.320 0.010 0.000 0.202 55 K C 0.779 177.027 176.600 -0.588 0.000 1.052 55 K CA 1.071 57.225 56.287 -0.221 0.000 0.965 55 K CB 0.342 32.752 32.500 -0.150 0.000 0.746 55 K HN 0.782 nan 8.250 nan 0.000 0.457 56 S N -1.685 113.610 115.700 -0.675 0.000 2.655 56 S HA 0.216 4.692 4.470 0.010 0.000 0.266 56 S C -2.739 171.586 174.600 -0.458 0.000 1.149 56 S CA -1.133 56.499 58.200 -0.947 0.000 0.818 56 S CB 1.387 64.295 63.200 -0.486 0.000 1.130 56 S HN -0.299 nan 8.310 nan 0.000 0.476 57 P HA 0.014 nan 4.420 nan 0.000 0.221 57 P C 1.139 178.367 177.300 -0.120 0.000 1.145 57 P CA 1.925 65.005 63.100 -0.034 0.000 0.795 57 P CB -0.183 31.507 31.700 -0.016 0.000 0.775 58 T N -5.627 108.823 114.554 -0.175 0.000 3.040 58 T HA 0.252 4.608 4.350 0.010 0.000 0.266 58 T C 0.214 174.888 174.700 -0.044 0.000 1.005 58 T CA -0.256 61.753 62.100 -0.152 0.000 0.906 58 T CB -0.070 68.659 68.868 -0.230 0.000 1.082 58 T HN 0.019 nan 8.240 nan 0.000 0.531 59 E N 0.509 120.662 120.200 -0.079 0.000 2.275 59 E HA 0.730 5.086 4.350 0.010 0.000 0.270 59 E C -1.107 175.456 176.600 -0.062 0.000 0.882 59 E CA -0.951 55.415 56.400 -0.057 0.000 0.758 59 E CB 2.309 31.962 29.700 -0.079 0.000 1.195 59 E HN 0.385 nan 8.360 nan 0.000 0.419 60 A N 1.848 124.645 122.820 -0.038 0.000 2.532 60 A HA 0.765 5.091 4.320 0.010 0.000 0.290 60 A C -1.246 176.318 177.584 -0.032 0.000 1.143 60 A CA -0.676 51.339 52.037 -0.037 0.000 0.728 60 A CB 1.551 20.521 19.000 -0.049 0.000 1.317 60 A HN 0.319 nan 8.150 nan 0.000 0.414 61 V N 1.280 121.176 119.914 -0.030 0.000 2.357 61 V HA 0.488 4.614 4.120 0.010 0.000 0.284 61 V C -0.682 175.394 176.094 -0.030 0.000 1.018 61 V CA -0.002 62.283 62.300 -0.026 0.000 0.841 61 V CB 0.744 32.556 31.823 -0.019 0.000 0.991 61 V HN 0.603 nan 8.190 nan 0.000 0.437 62 I N 4.931 125.483 120.570 -0.031 0.000 2.466 62 I HA 0.519 4.695 4.170 0.010 0.000 0.289 62 I C 0.445 176.548 176.117 -0.023 0.000 1.026 62 I CA -0.912 60.370 61.300 -0.030 0.000 1.078 62 I CB 1.857 39.835 38.000 -0.036 0.000 1.249 62 I HN 0.590 nan 8.210 nan 0.000 0.429 63 R N 3.840 124.332 120.500 -0.014 0.000 3.516 63 R HA -0.211 4.135 4.340 0.010 0.000 0.271 63 R C 0.971 177.261 176.300 -0.016 0.000 1.098 63 R CA 0.662 56.755 56.100 -0.012 0.000 0.732 63 R CB -1.875 28.415 30.300 -0.016 0.000 1.152 63 R HN 1.206 nan 8.270 nan 0.000 0.455 64 G N -0.659 108.132 108.800 -0.015 0.000 2.168 64 G HA2 -0.387 3.580 3.960 0.010 0.000 0.263 64 G HA3 -0.387 3.580 3.960 0.010 0.000 0.263 64 G C -0.041 174.848 174.900 -0.019 0.000 0.977 64 G CA 0.919 46.010 45.100 -0.015 0.000 0.659 64 G HN 0.399 nan 8.290 nan 0.000 0.533 65 K N 0.838 121.224 120.400 -0.024 0.000 2.292 65 K HA 0.431 4.757 4.320 0.010 0.000 0.257 65 K C -0.968 175.616 176.600 -0.027 0.000 0.940 65 K CA -1.073 55.198 56.287 -0.027 0.000 0.811 65 K CB 1.407 33.886 32.500 -0.036 0.000 1.120 65 K HN 0.022 nan 8.250 nan 0.000 0.428 66 D N 2.243 122.628 120.400 -0.024 0.000 2.450 66 D HA 0.054 4.700 4.640 0.010 0.000 0.247 66 D C -0.470 175.818 176.300 -0.022 0.000 1.162 66 D CA 0.741 54.728 54.000 -0.023 0.000 0.879 66 D CB 0.824 41.611 40.800 -0.021 0.000 1.163 66 D HN 0.331 nan 8.370 nan 0.000 0.472 67 T N 2.438 116.982 114.554 -0.016 0.000 2.921 67 T HA 0.400 4.756 4.350 0.010 0.000 0.297 67 T C 0.490 175.202 174.700 0.019 0.000 1.013 67 T CA -0.627 61.471 62.100 -0.003 0.000 0.990 67 T CB 1.082 69.949 68.868 -0.000 0.000 1.023 67 T HN 0.145 nan 8.240 nan 0.000 0.447 68 I N 3.141 123.733 120.570 0.037 0.000 2.496 68 I HA 0.212 4.388 4.170 0.010 0.000 0.285 68 I C -0.020 176.175 176.117 0.130 0.000 1.080 68 I CA -0.450 60.898 61.300 0.080 0.000 1.404 68 I CB 0.565 38.616 38.000 0.084 0.000 1.403 68 I HN 0.360 nan 8.210 nan 0.000 0.539 69 L N 7.489 128.805 121.223 0.155 0.000 2.281 69 L HA 0.310 4.656 4.340 0.010 0.000 0.285 69 L C 0.394 177.444 176.870 0.299 0.000 1.074 69 L CA 0.048 55.009 54.840 0.202 0.000 0.817 69 L CB 0.954 43.073 42.059 0.100 0.000 1.168 69 L HN 0.628 nan 8.230 nan 0.000 0.434 70 L N 3.301 124.693 121.223 0.283 0.000 3.431 70 L HA 0.382 4.728 4.340 0.010 0.000 0.316 70 L C 0.505 177.483 176.870 0.180 0.000 1.305 70 L CA 0.111 55.084 54.840 0.222 0.000 0.995 70 L CB 0.626 42.761 42.059 0.125 0.000 1.411 70 L HN 0.760 nan 8.230 nan 0.000 0.610 71 G N 0.002 108.948 108.800 0.243 0.000 4.867 71 G HA2 0.240 4.206 3.960 0.010 0.000 0.258 71 G HA3 0.240 4.206 3.960 0.010 0.000 0.258 71 G C -0.018 174.924 174.900 0.071 0.000 0.999 71 G CA 0.444 45.654 45.100 0.184 0.000 0.797 71 G HN 0.258 nan 8.290 nan 0.000 0.505 72 T N -3.056 111.475 114.554 -0.039 0.000 2.930 72 T HA 0.523 4.879 4.350 0.010 0.000 0.290 72 T C -0.141 174.377 174.700 -0.304 0.000 1.052 72 T CA -0.753 61.238 62.100 -0.182 0.000 1.017 72 T CB 1.858 70.689 68.868 -0.063 0.000 1.137 72 T HN -0.008 nan 8.240 nan 0.000 0.511 73 Y N 0.859 121.057 120.300 -0.169 0.000 2.645 73 Y HA 0.392 4.948 4.550 0.010 0.000 0.307 73 Y C 1.293 176.887 175.900 -0.510 0.000 1.151 73 Y CA -1.249 56.548 58.100 -0.505 0.000 1.291 73 Y CB -0.630 37.664 38.460 -0.276 0.000 1.135 73 Y HN 0.592 nan 8.280 nan 0.000 0.523 74 N N 0.126 118.728 118.700 -0.164 0.000 3.259 74 N HA -0.040 4.706 4.740 0.010 0.000 0.308 74 N C 0.674 176.179 175.510 -0.008 0.000 1.334 74 N CA 0.141 53.164 53.050 -0.046 0.000 1.202 74 N CB -0.480 38.001 38.487 -0.009 0.000 1.485 74 N HN 0.207 nan 8.380 nan 0.000 0.549 75 Y N 0.001 120.358 120.300 0.096 0.000 2.207 75 Y HA -0.110 4.446 4.550 0.010 0.000 0.287 75 Y C 1.783 177.607 175.900 -0.126 0.000 1.156 75 Y CA 1.132 59.199 58.100 -0.055 0.000 1.182 75 Y CB 0.067 38.476 38.460 -0.085 0.000 0.979 75 Y HN 0.351 nan 8.280 nan 0.000 0.521 76 M N -1.073 118.609 119.600 0.137 0.000 2.404 76 M HA 0.325 4.811 4.480 0.010 0.000 0.271 76 M C 1.296 177.628 176.300 0.054 0.000 1.128 76 M CA 0.592 55.939 55.300 0.078 0.000 0.982 76 M CB -0.528 32.156 32.600 0.139 0.000 1.445 76 M HN 0.369 nan 8.290 nan 0.000 0.495 77 G N 1.510 110.335 108.800 0.042 0.000 2.283 77 G HA2 -0.266 3.700 3.960 0.010 0.000 0.280 77 G HA3 -0.266 3.700 3.960 0.010 0.000 0.280 77 G C 0.765 175.706 174.900 0.069 0.000 1.029 77 G CA 0.317 45.440 45.100 0.038 0.000 0.840 77 G HN 0.349 nan 8.290 nan 0.000 0.505 78 M N 0.529 120.168 119.600 0.065 0.000 2.492 78 M HA -0.005 4.481 4.480 0.010 0.000 0.262 78 M C 2.680 178.998 176.300 0.030 0.000 1.090 78 M CA 1.876 57.205 55.300 0.048 0.000 1.110 78 M CB -1.458 31.163 32.600 0.036 0.000 1.407 78 M HN 0.580 nan 8.290 nan 0.000 0.470 79 T N -2.414 112.163 114.554 0.039 0.000 2.962 79 T HA -0.091 4.265 4.350 0.010 0.000 0.270 79 T C 1.211 175.780 174.700 -0.217 0.000 1.088 79 T CA 0.931 62.990 62.100 -0.068 0.000 1.127 79 T CB -0.484 68.352 68.868 -0.054 0.000 0.883 79 T HN 0.282 nan 8.240 nan 0.000 0.493 80 F N 1.337 121.278 119.950 -0.015 0.000 2.668 80 F HA 0.363 4.897 4.527 0.011 0.000 0.301 80 F C 0.819 176.613 175.800 -0.010 0.000 1.106 80 F CA -1.308 56.684 58.000 -0.013 0.000 1.289 80 F CB 0.343 39.332 39.000 -0.018 0.000 1.006 80 F HN 0.155 nan 8.300 nan 0.000 0.535 81 D N 3.104 123.561 120.400 0.096 0.000 2.458 81 D HA -0.007 4.639 4.640 0.010 0.000 0.243 81 D C -1.573 174.751 176.300 0.041 0.000 1.146 81 D CA -1.197 52.840 54.000 0.062 0.000 0.877 81 D CB 1.705 42.525 40.800 0.034 0.000 1.176 81 D HN 0.042 nan 8.370 nan 0.000 0.461 82 P HA -0.101 nan 4.420 nan 0.000 0.219 82 P C 0.674 177.984 177.300 0.018 0.000 1.150 82 P CA 0.772 63.893 63.100 0.035 0.000 0.814 82 P CB 0.462 32.184 31.700 0.037 0.000 0.787 83 D N -0.226 120.183 120.400 0.014 0.000 2.149 83 D HA -0.073 4.573 4.640 0.010 0.000 0.201 83 D C 2.127 178.423 176.300 -0.006 0.000 0.972 83 D CA 0.897 54.901 54.000 0.007 0.000 0.835 83 D CB -0.406 40.398 40.800 0.007 0.000 0.966 83 D HN 0.013 nan 8.370 nan 0.000 0.476 84 V N 1.902 121.807 119.914 -0.014 0.000 2.295 84 V HA -0.210 3.916 4.120 0.010 0.000 0.246 84 V C 2.518 178.587 176.094 -0.042 0.000 1.049 84 V CA 0.994 63.273 62.300 -0.036 0.000 1.024 84 V CB -0.224 31.572 31.823 -0.045 0.000 0.648 84 V HN 0.151 nan 8.190 nan 0.000 0.447 85 I N 0.696 121.242 120.570 -0.040 0.000 2.179 85 I HA -0.207 3.969 4.170 0.010 0.000 0.242 85 I C 2.717 178.821 176.117 -0.021 0.000 1.088 85 I CA 1.964 63.235 61.300 -0.047 0.000 1.357 85 I CB -1.699 36.274 38.000 -0.045 0.000 1.051 85 I HN 0.306 nan 8.210 nan 0.000 0.409 86 A N 0.854 123.670 122.820 -0.006 0.000 1.908 86 A HA -0.141 4.186 4.320 0.010 0.000 0.218 86 A C 2.567 180.157 177.584 0.010 0.000 1.181 86 A CA 2.057 54.098 52.037 0.006 0.000 0.627 86 A CB -0.789 18.218 19.000 0.012 0.000 0.818 86 A HN 0.420 nan 8.150 nan 0.000 0.445 87 A N -0.540 122.281 122.820 0.003 0.000 1.933 87 A HA 0.125 4.451 4.320 0.010 0.000 0.218 87 A C 2.393 179.983 177.584 0.011 0.000 1.175 87 A CA 1.922 53.964 52.037 0.009 0.000 0.628 87 A CB -1.318 17.677 19.000 -0.009 0.000 0.814 87 A HN 0.714 nan 8.150 nan 0.000 0.444 88 G N -0.329 108.466 108.800 -0.009 0.000 2.402 88 G HA2 -0.205 3.761 3.960 0.010 0.000 0.216 88 G HA3 -0.205 3.761 3.960 0.010 0.000 0.216 88 G C 1.682 176.591 174.900 0.014 0.000 1.162 88 G CA 1.035 46.130 45.100 -0.009 0.000 0.777 88 G HN 0.568 nan 8.290 nan 0.000 0.539 89 K N 0.189 120.596 120.400 0.011 0.000 2.057 89 K HA -0.062 4.264 4.320 0.010 0.000 0.207 89 K C 2.352 178.976 176.600 0.041 0.000 1.049 89 K CA 1.199 57.499 56.287 0.021 0.000 0.931 89 K CB -0.159 32.349 32.500 0.013 0.000 0.714 89 K HN 0.446 nan 8.250 nan 0.000 0.440 90 E N 0.891 121.119 120.200 0.047 0.000 2.077 90 E HA -0.203 4.153 4.350 0.010 0.000 0.193 90 E C 1.928 178.598 176.600 0.118 0.000 0.989 90 E CA 1.086 57.526 56.400 0.066 0.000 0.800 90 E CB -0.022 29.717 29.700 0.065 0.000 0.746 90 E HN 0.309 nan 8.360 nan 0.000 0.452 91 A N 1.009 123.912 122.820 0.138 0.000 1.898 91 A HA -0.119 4.207 4.320 0.010 0.000 0.216 91 A C 2.205 179.925 177.584 0.226 0.000 1.181 91 A CA 0.956 53.131 52.037 0.231 0.000 0.620 91 A CB -0.608 18.473 19.000 0.134 0.000 0.819 91 A HN 0.308 nan 8.150 nan 0.000 0.442 92 L N -0.799 120.502 121.223 0.130 0.000 2.042 92 L HA -0.225 4.121 4.340 0.010 0.000 0.210 92 L C 2.692 179.621 176.870 0.099 0.000 1.076 92 L CA 1.881 56.786 54.840 0.110 0.000 0.749 92 L CB -0.374 41.723 42.059 0.063 0.000 0.893 92 L HN 0.512 nan 8.230 nan 0.000 0.432 93 E N 0.522 120.765 120.200 0.073 0.000 2.072 93 E HA -0.212 4.144 4.350 0.010 0.000 0.191 93 E C 2.058 178.662 176.600 0.006 0.000 0.985 93 E CA 1.609 58.030 56.400 0.035 0.000 0.801 93 E CB 0.087 29.800 29.700 0.021 0.000 0.750 93 E HN 0.281 nan 8.360 nan 0.000 0.452 94 K N -1.615 118.794 120.400 0.016 0.000 2.211 94 K HA 0.072 4.398 4.320 0.010 0.000 0.201 94 K C 1.000 177.393 176.600 -0.344 0.000 1.052 94 K CA 0.774 56.959 56.287 -0.169 0.000 0.973 94 K CB 0.168 32.562 32.500 -0.178 0.000 0.766 94 K HN 0.136 nan 8.250 nan 0.000 0.466 95 F N -0.146 119.852 119.950 0.079 0.000 2.746 95 F HA 0.268 4.801 4.527 0.010 0.000 0.320 95 F C 0.898 176.814 175.800 0.193 0.000 1.097 95 F CA 0.073 58.161 58.000 0.147 0.000 1.195 95 F CB 1.307 40.476 39.000 0.282 0.000 1.056 95 F HN 0.077 nan 8.300 nan 0.000 0.562 96 G N 0.842 109.796 108.800 0.256 0.000 2.725 96 G HA2 -0.251 3.715 3.960 0.010 0.000 0.220 96 G HA3 -0.251 3.715 3.960 0.010 0.000 0.220 96 G C 0.770 175.777 174.900 0.180 0.000 1.357 96 G CA -0.098 45.116 45.100 0.190 0.000 0.866 96 G HN 0.415 nan 8.290 nan 0.000 0.548 97 S N -0.805 114.970 115.700 0.124 0.000 2.528 97 S HA 0.528 5.005 4.470 0.010 0.000 0.219 97 S C 1.226 175.866 174.600 0.066 0.000 0.985 97 S CA 1.306 59.556 58.200 0.082 0.000 0.914 97 S CB 0.373 63.607 63.200 0.056 0.000 0.776 97 S HN 2.445 nan 8.310 nan 0.000 0.526 98 G N 0.033 108.882 108.800 0.082 0.000 2.559 98 G HA2 0.428 4.395 3.960 0.010 0.000 0.291 98 G HA3 0.428 4.395 3.960 0.010 0.000 0.291 98 G C 0.090 174.987 174.900 -0.005 0.000 1.424 98 G CA 0.044 45.155 45.100 0.019 0.000 0.786 98 G HN 0.231 nan 8.290 nan 0.000 0.485 99 T N -2.692 111.774 114.554 -0.148 0.000 2.990 99 T HA 0.123 4.480 4.350 0.010 0.000 0.249 99 T C 0.939 175.619 174.700 -0.034 0.000 1.039 99 T CA 1.036 62.976 62.100 -0.267 0.000 1.036 99 T CB -0.235 68.259 68.868 -0.624 0.000 0.994 99 T HN 0.979 nan 8.240 nan 0.000 0.489 100 N N 1.183 119.866 118.700 -0.029 0.000 2.721 100 N HA -0.050 4.696 4.740 0.010 0.000 0.249 100 N C 0.121 175.623 175.510 -0.013 0.000 1.072 100 N CA 0.749 53.799 53.050 0.001 0.000 0.710 100 N CB -1.458 37.054 38.487 0.042 0.000 0.993 100 N HN 0.968 nan 8.380 nan 0.000 0.547 101 G N -1.986 106.776 108.800 -0.063 0.000 2.489 101 G HA2 0.496 4.463 3.960 0.010 0.000 0.291 101 G HA3 0.496 4.463 3.960 0.010 0.000 0.291 101 G C -1.060 173.752 174.900 -0.146 0.000 1.487 101 G CA -0.219 44.836 45.100 -0.076 0.000 0.795 101 G HN 0.227 nan 8.290 nan 0.000 0.513 102 S N -0.641 114.967 115.700 -0.154 0.000 2.579 102 S HA 0.224 4.700 4.470 0.010 0.000 0.275 102 S C 1.739 176.168 174.600 -0.285 0.000 1.345 102 S CA -0.331 57.724 58.200 -0.240 0.000 1.031 102 S CB 0.700 63.757 63.200 -0.240 0.000 0.892 102 S HN 0.525 nan 8.310 nan 0.000 0.529 103 R N 2.247 122.497 120.500 -0.417 0.000 2.159 103 R HA -0.030 4.316 4.340 0.010 0.000 0.237 103 R C 1.521 177.684 176.300 -0.230 0.000 1.131 103 R CA 1.167 57.036 56.100 -0.385 0.000 0.982 103 R CB -0.486 29.458 30.300 -0.593 0.000 0.868 103 R HN 0.656 nan 8.270 nan 0.000 0.453 104 M N -0.319 119.140 119.600 -0.235 0.000 2.618 104 M HA 0.116 4.602 4.480 0.010 0.000 0.240 104 M C 1.375 177.615 176.300 -0.101 0.000 1.123 104 M CA 0.587 55.809 55.300 -0.130 0.000 1.060 104 M CB -0.173 32.335 32.600 -0.153 0.000 1.535 104 M HN 0.049 nan 8.290 nan 0.000 0.507 105 L N -0.234 120.926 121.223 -0.106 0.000 2.960 105 L HA 0.194 4.540 4.340 0.010 0.000 0.214 105 L C 1.449 178.298 176.870 -0.035 0.000 1.481 105 L CA -0.129 54.674 54.840 -0.062 0.000 2.561 105 L CB -0.242 41.781 42.059 -0.060 0.000 2.413 105 L HN 0.141 nan 8.230 nan 0.000 0.875 106 N N 0.175 118.863 118.700 -0.019 0.000 2.270 106 N HA 0.014 4.760 4.740 0.010 0.000 0.198 106 N C 0.929 176.492 175.510 0.090 0.000 1.117 106 N CA 0.710 53.787 53.050 0.045 0.000 0.845 106 N CB 0.632 39.154 38.487 0.059 0.000 0.980 106 N HN 0.475 nan 8.380 nan 0.000 0.486 107 G N -0.130 108.636 108.800 -0.055 0.000 3.189 107 G HA2 0.050 4.017 3.960 0.010 0.000 0.225 107 G HA3 0.050 4.017 3.960 0.010 0.000 0.225 107 G C -0.176 174.461 174.900 -0.439 0.000 1.159 107 G CA -0.052 44.911 45.100 -0.228 0.000 0.763 107 G HN 0.185 nan 8.290 nan 0.000 0.549 108 T N 2.174 116.632 114.554 -0.161 0.000 2.781 108 T HA 0.527 4.884 4.350 0.010 0.000 0.305 108 T C -0.909 173.940 174.700 0.249 0.000 1.001 108 T CA -0.387 61.608 62.100 -0.174 0.000 0.950 108 T CB 0.740 69.572 68.868 -0.059 0.000 0.955 108 T HN -0.022 nan 8.240 nan 0.000 0.471 109 F N 1.042 121.002 119.950 0.017 0.000 2.461 109 F HA 0.373 4.906 4.527 0.009 0.000 0.332 109 F C 1.871 177.731 175.800 0.100 0.000 1.073 109 F CA -2.005 56.065 58.000 0.117 0.000 1.017 109 F CB 0.413 39.442 39.000 0.049 0.000 1.301 109 F HN 0.624 nan 8.300 nan 0.000 0.492 110 H N 0.561 119.690 119.070 0.099 0.000 2.297 110 H HA -0.212 4.350 4.556 0.010 0.000 0.289 110 H C 1.369 176.669 175.328 -0.047 0.000 1.105 110 H CA 2.746 58.799 56.048 0.009 0.000 1.219 110 H CB 0.036 29.798 29.762 0.001 0.000 1.351 110 H HN 0.506 nan 8.280 nan 0.000 0.481 111 D N -1.175 119.091 120.400 -0.223 0.000 2.269 111 D HA -0.083 4.563 4.640 0.010 0.000 0.208 111 D C 1.773 177.889 176.300 -0.307 0.000 0.963 111 D CA 1.000 54.809 54.000 -0.319 0.000 0.864 111 D CB -0.168 40.438 40.800 -0.323 0.000 0.936 111 D HN 0.655 nan 8.370 nan 0.000 0.505 112 H N -0.052 118.951 119.070 -0.112 0.000 2.395 112 H HA 0.033 4.596 4.556 0.012 0.000 0.299 112 H C 2.120 177.422 175.328 -0.044 0.000 1.070 112 H CA 0.800 56.816 56.048 -0.055 0.000 1.356 112 H CB 0.027 29.764 29.762 -0.042 0.000 1.401 112 H HN 0.018 nan 8.280 nan 0.000 0.524 113 M N 0.452 120.080 119.600 0.047 0.000 2.175 113 M HA -0.114 4.372 4.480 0.010 0.000 0.264 113 M C 1.843 178.103 176.300 -0.067 0.000 1.063 113 M CA 1.279 56.577 55.300 -0.003 0.000 1.119 113 M CB -0.558 32.033 32.600 -0.015 0.000 1.377 113 M HN 0.391 nan 8.290 nan 0.000 0.415 114 E N -0.240 119.853 120.200 -0.177 0.000 2.077 114 E HA -0.153 4.203 4.350 0.010 0.000 0.193 114 E C 2.178 178.721 176.600 -0.094 0.000 0.989 114 E CA 1.198 57.496 56.400 -0.170 0.000 0.800 114 E CB -0.229 29.315 29.700 -0.259 0.000 0.746 114 E HN 0.279 nan 8.360 nan 0.000 0.452 115 V N 1.406 121.267 119.914 -0.088 0.000 2.427 115 V HA -0.224 3.903 4.120 0.010 0.000 0.248 115 V C 1.836 177.945 176.094 0.026 0.000 1.051 115 V CA 1.787 64.053 62.300 -0.056 0.000 1.048 115 V CB -0.150 31.643 31.823 -0.050 0.000 0.666 115 V HN 0.214 nan 8.190 nan 0.000 0.456 116 E N -0.744 119.492 120.200 0.061 0.000 2.106 116 E HA -0.276 4.080 4.350 0.010 0.000 0.192 116 E C 2.188 178.827 176.600 0.064 0.000 0.984 116 E CA 1.346 57.798 56.400 0.088 0.000 0.806 116 E CB -0.083 29.678 29.700 0.102 0.000 0.750 116 E HN 0.531 nan 8.360 nan 0.000 0.458 117 Q N 0.722 120.543 119.800 0.035 0.000 2.119 117 Q HA -0.080 4.266 4.340 0.010 0.000 0.201 117 Q C 1.901 177.923 176.000 0.037 0.000 0.972 117 Q CA 1.587 57.411 55.803 0.035 0.000 0.847 117 Q CB -0.280 28.468 28.738 0.015 0.000 0.903 117 Q HN 0.249 nan 8.270 nan 0.000 0.433 118 A N 0.073 122.899 122.820 0.011 0.000 1.908 118 A HA -0.167 4.159 4.320 0.010 0.000 0.218 118 A C 2.080 179.696 177.584 0.053 0.000 1.181 118 A CA 1.501 53.545 52.037 0.012 0.000 0.627 118 A CB -0.777 18.195 19.000 -0.046 0.000 0.818 118 A HN 0.451 nan 8.150 nan 0.000 0.445 119 L N -1.232 120.013 121.223 0.036 0.000 2.056 119 L HA -0.170 4.176 4.340 0.010 0.000 0.207 119 L C 2.870 179.874 176.870 0.223 0.000 1.078 119 L CA 1.311 56.199 54.840 0.081 0.000 0.749 119 L CB -0.447 41.586 42.059 -0.044 0.000 0.901 119 L HN 0.353 nan 8.230 nan 0.000 0.433 120 R N -0.010 120.582 120.500 0.154 0.000 2.083 120 R HA -0.181 4.165 4.340 0.010 0.000 0.237 120 R C 1.874 178.261 176.300 0.146 0.000 1.137 120 R CA 1.740 57.932 56.100 0.153 0.000 0.951 120 R CB -0.451 29.913 30.300 0.107 0.000 0.851 120 R HN 0.370 nan 8.270 nan 0.000 0.434 121 D N -0.052 120.415 120.400 0.113 0.000 2.144 121 D HA -0.144 4.502 4.640 0.010 0.000 0.200 121 D C 1.545 177.882 176.300 0.062 0.000 0.978 121 D CA 0.887 54.931 54.000 0.074 0.000 0.833 121 D CB -0.266 40.565 40.800 0.051 0.000 0.961 121 D HN 0.097 nan 8.370 nan 0.000 0.470 122 F N -0.062 119.852 119.950 -0.059 0.000 2.102 122 F HA -0.221 4.312 4.527 0.010 0.000 0.298 122 F C 1.643 177.288 175.800 -0.259 0.000 1.105 122 F CA 1.367 59.249 58.000 -0.197 0.000 1.239 122 F CB -0.053 38.761 39.000 -0.311 0.000 0.991 122 F HN -0.059 nan 8.300 nan 0.000 0.474 123 Y N -0.008 120.443 120.300 0.252 0.000 2.462 123 Y HA 0.294 4.850 4.550 0.011 0.000 0.261 123 Y C 1.648 177.610 175.900 0.103 0.000 1.146 123 Y CA 0.271 58.497 58.100 0.210 0.000 1.283 123 Y CB -0.075 38.542 38.460 0.260 0.000 1.090 123 Y HN 0.121 nan 8.280 nan 0.000 0.526 124 G N 1.763 110.661 108.800 0.164 0.000 2.295 124 G HA2 -0.270 3.696 3.960 0.010 0.000 0.287 124 G HA3 -0.270 3.696 3.960 0.010 0.000 0.287 124 G C 0.088 175.052 174.900 0.107 0.000 1.055 124 G CA 0.547 45.707 45.100 0.101 0.000 0.922 124 G HN 0.427 nan 8.290 nan 0.000 0.503 125 T N -3.782 110.848 114.554 0.127 0.000 2.912 125 T HA 0.699 5.055 4.350 0.010 0.000 0.288 125 T C 1.435 176.178 174.700 0.072 0.000 1.030 125 T CA 0.521 62.667 62.100 0.078 0.000 1.020 125 T CB 1.806 70.708 68.868 0.057 0.000 1.056 125 T HN 0.801 nan 8.240 nan 0.000 0.480 126 T N -1.298 113.288 114.554 0.052 0.000 3.043 126 T HA 0.289 4.645 4.350 0.010 0.000 0.263 126 T C 1.049 175.817 174.700 0.113 0.000 1.094 126 T CA 0.279 62.422 62.100 0.071 0.000 1.127 126 T CB -0.381 68.523 68.868 0.060 0.000 0.905 126 T HN 1.004 nan 8.240 nan 0.000 0.490 127 G N 0.156 109.031 108.800 0.125 0.000 2.416 127 G HA2 0.679 4.645 3.960 0.010 0.000 0.329 127 G HA3 0.679 4.645 3.960 0.010 0.000 0.329 127 G C -1.191 173.873 174.900 0.274 0.000 1.173 127 G CA -0.658 44.609 45.100 0.278 0.000 0.929 127 G HN 0.658 nan 8.290 nan 0.000 0.475 128 A N 1.953 125.001 122.820 0.379 0.000 2.480 128 A HA 0.664 4.990 4.320 0.010 0.000 0.289 128 A C -1.047 176.710 177.584 0.288 0.000 1.044 128 A CA -0.449 51.793 52.037 0.341 0.000 0.761 128 A CB 0.843 19.961 19.000 0.196 0.000 1.289 128 A HN 0.662 nan 8.150 nan 0.000 0.401 129 I N 2.846 123.609 120.570 0.320 0.000 2.418 129 I HA 0.401 4.577 4.170 0.010 0.000 0.287 129 I C -0.526 175.695 176.117 0.173 0.000 1.008 129 I CA -0.989 60.342 61.300 0.052 0.000 1.104 129 I CB 1.985 39.820 38.000 -0.275 0.000 1.264 129 I HN 0.348 nan 8.210 nan 0.000 0.438 130 V N 6.773 126.767 119.914 0.133 0.000 2.481 130 V HA 0.429 4.555 4.120 0.010 0.000 0.286 130 V C -0.260 175.881 176.094 0.077 0.000 1.042 130 V CA -0.220 62.195 62.300 0.191 0.000 0.928 130 V CB 1.417 33.373 31.823 0.222 0.000 0.986 130 V HN 0.397 nan 8.190 nan 0.000 0.462 131 F N 1.321 121.308 119.950 0.062 0.000 2.575 131 F HA 0.351 4.883 4.527 0.009 0.000 0.330 131 F C 1.538 177.324 175.800 -0.024 0.000 1.056 131 F CA -0.440 57.592 58.000 0.054 0.000 0.964 131 F CB 1.975 40.990 39.000 0.024 0.000 1.258 131 F HN 0.392 nan 8.300 nan 0.000 0.484 132 S N -0.746 115.066 115.700 0.187 0.000 2.481 132 S HA -0.006 4.471 4.470 0.010 0.000 0.231 132 S C 0.380 175.031 174.600 0.084 0.000 0.996 132 S CA 1.058 59.317 58.200 0.098 0.000 0.942 132 S CB -0.347 62.888 63.200 0.059 0.000 0.768 132 S HN 0.759 nan 8.310 nan 0.000 0.520 133 T N -3.454 111.159 114.554 0.097 0.000 2.868 133 T HA 0.599 4.955 4.350 0.010 0.000 0.306 133 T C 1.094 175.787 174.700 -0.012 0.000 1.224 133 T CA -0.253 61.877 62.100 0.050 0.000 1.012 133 T CB 1.331 70.250 68.868 0.085 0.000 1.221 133 T HN -0.062 nan 8.240 nan 0.000 0.499 134 G N -0.193 108.568 108.800 -0.065 0.000 2.440 134 G HA2 -0.189 3.778 3.960 0.010 0.000 0.218 134 G HA3 -0.189 3.778 3.960 0.010 0.000 0.218 134 G C 1.072 175.893 174.900 -0.130 0.000 1.154 134 G CA 1.074 46.075 45.100 -0.164 0.000 0.767 134 G HN 0.836 nan 8.290 nan 0.000 0.552 135 Y N 0.947 121.179 120.300 -0.113 0.000 2.114 135 Y HA -0.197 4.358 4.550 0.009 0.000 0.282 135 Y C 2.879 178.706 175.900 -0.121 0.000 1.165 135 Y CA 2.261 60.320 58.100 -0.068 0.000 1.148 135 Y CB -0.124 38.331 38.460 -0.007 0.000 0.972 135 Y HN 0.182 nan 8.280 nan 0.000 0.504 136 M N -0.492 119.154 119.600 0.077 0.000 2.229 136 M HA -0.153 4.333 4.480 0.010 0.000 0.264 136 M C 2.447 178.483 176.300 -0.440 0.000 1.063 136 M CA 1.341 56.625 55.300 -0.027 0.000 1.114 136 M CB -0.358 32.340 32.600 0.162 0.000 1.387 136 M HN 0.450 nan 8.290 nan 0.000 0.420 137 A N 0.811 123.213 122.820 -0.697 0.000 1.877 137 A HA -0.179 4.147 4.320 0.010 0.000 0.216 137 A C 1.948 179.027 177.584 -0.841 0.000 1.186 137 A CA 1.872 53.081 52.037 -1.380 0.000 0.620 137 A CB -0.745 17.741 19.000 -0.856 0.000 0.822 137 A HN 0.438 nan 8.150 nan 0.000 0.443 138 N N -0.348 118.029 118.700 -0.539 0.000 2.106 138 N HA -0.120 4.626 4.740 0.010 0.000 0.188 138 N C 1.686 176.966 175.510 -0.383 0.000 1.029 138 N CA 1.476 54.280 53.050 -0.410 0.000 0.848 138 N CB -0.559 37.731 38.487 -0.328 0.000 1.007 138 N HN 0.410 nan 8.380 nan 0.000 0.423 139 L N 0.832 121.797 121.223 -0.430 0.000 2.012 139 L HA -0.081 4.265 4.340 0.010 0.000 0.210 139 L C 2.060 178.803 176.870 -0.211 0.000 1.073 139 L CA 2.078 56.724 54.840 -0.324 0.000 0.748 139 L CB -0.989 40.890 42.059 -0.300 0.000 0.891 139 L HN 0.169 nan 8.230 nan 0.000 0.431 140 G N -0.912 107.749 108.800 -0.231 0.000 2.394 140 G HA2 -0.246 3.720 3.960 0.010 0.000 0.214 140 G HA3 -0.246 3.720 3.960 0.010 0.000 0.214 140 G C 1.553 176.378 174.900 -0.125 0.000 1.176 140 G CA 0.804 45.846 45.100 -0.096 0.000 0.786 140 G HN 0.383 nan 8.290 nan 0.000 0.533 141 I N 0.890 121.308 120.570 -0.254 0.000 2.315 141 I HA -0.003 4.173 4.170 0.010 0.000 0.248 141 I C 2.552 178.541 176.117 -0.212 0.000 1.117 141 I CA 0.749 61.923 61.300 -0.211 0.000 1.404 141 I CB -0.101 37.748 38.000 -0.253 0.000 1.071 141 I HN 0.177 nan 8.210 nan 0.000 0.419 142 I N -0.191 120.255 120.570 -0.207 0.000 2.202 142 I HA -0.253 3.924 4.170 0.010 0.000 0.242 142 I C 2.459 178.498 176.117 -0.130 0.000 1.091 142 I CA 1.521 62.719 61.300 -0.170 0.000 1.368 142 I CB -0.485 37.416 38.000 -0.164 0.000 1.058 142 I HN 0.305 nan 8.210 nan 0.000 0.410 143 S N -0.876 114.757 115.700 -0.112 0.000 2.481 143 S HA -0.065 4.411 4.470 0.010 0.000 0.231 143 S C 1.747 176.309 174.600 -0.064 0.000 0.996 143 S CA 1.216 59.370 58.200 -0.076 0.000 0.942 143 S CB -0.459 62.707 63.200 -0.057 0.000 0.768 143 S HN 0.351 nan 8.310 nan 0.000 0.520 144 T N 2.131 116.640 114.554 -0.075 0.000 3.010 144 T HA 0.337 4.693 4.350 0.010 0.000 0.252 144 T C 1.642 176.286 174.700 -0.093 0.000 1.047 144 T CA 0.395 62.456 62.100 -0.066 0.000 1.140 144 T CB -0.253 68.584 68.868 -0.051 0.000 0.885 144 T HN 0.239 nan 8.240 nan 0.000 0.464 145 L N 0.739 121.881 121.223 -0.136 0.000 2.109 145 L HA 0.188 4.534 4.340 0.010 0.000 0.207 145 L C 1.262 178.076 176.870 -0.094 0.000 1.086 145 L CA 0.379 55.127 54.840 -0.153 0.000 0.760 145 L CB -0.274 41.625 42.059 -0.267 0.000 0.910 145 L HN 0.154 nan 8.230 nan 0.000 0.437 146 A N -0.160 122.609 122.820 -0.084 0.000 2.258 146 A HA 0.607 4.933 4.320 0.010 0.000 0.316 146 A C 0.153 177.698 177.584 -0.065 0.000 1.279 146 A CA -0.151 51.851 52.037 -0.060 0.000 0.876 146 A CB 0.628 19.596 19.000 -0.052 0.000 1.170 146 A HN 0.205 nan 8.150 nan 0.000 0.520 147 G N 1.020 109.785 108.800 -0.059 0.000 2.671 147 G HA2 0.460 4.427 3.960 0.010 0.000 0.275 147 G HA3 0.460 4.427 3.960 0.010 0.000 0.275 147 G C -0.336 174.515 174.900 -0.082 0.000 1.368 147 G CA -0.849 44.214 45.100 -0.060 0.000 1.044 147 G HN 0.622 nan 8.290 nan 0.000 0.543 148 K N 0.046 120.403 120.400 -0.072 0.000 2.511 148 K HA 0.206 4.532 4.320 0.010 0.000 0.280 148 K C 1.211 177.750 176.600 -0.102 0.000 1.008 148 K CA 1.340 57.577 56.287 -0.085 0.000 1.050 148 K CB 0.616 33.082 32.500 -0.057 0.000 0.889 148 K HN 1.185 nan 8.250 nan 0.000 0.484 149 G N 2.702 111.407 108.800 -0.157 0.000 2.179 149 G HA2 -0.277 3.689 3.960 0.010 0.000 0.260 149 G HA3 -0.277 3.689 3.960 0.010 0.000 0.260 149 G C 0.101 174.852 174.900 -0.248 0.000 0.977 149 G CA 0.415 45.411 45.100 -0.173 0.000 0.641 149 G HN 0.626 nan 8.290 nan 0.000 0.533 150 E N -1.332 118.706 120.200 -0.270 0.000 2.285 150 E HA 0.724 5.080 4.350 0.010 0.000 0.254 150 E C -0.979 175.356 176.600 -0.441 0.000 1.011 150 E CA -0.951 55.327 56.400 -0.205 0.000 0.873 150 E CB 1.057 30.727 29.700 -0.050 0.000 1.229 150 E HN 0.249 nan 8.360 nan 0.000 0.422 151 Y N -0.491 119.806 120.300 -0.004 0.000 2.425 151 Y HA 0.386 4.943 4.550 0.012 0.000 0.344 151 Y C -0.691 175.204 175.900 -0.009 0.000 0.969 151 Y CA -0.955 57.141 58.100 -0.006 0.000 1.052 151 Y CB 1.812 40.270 38.460 -0.003 0.000 1.215 151 Y HN 0.126 nan 8.280 nan 0.000 0.451 152 V N 5.236 125.218 119.914 0.113 0.000 2.384 152 V HA 0.448 4.574 4.120 0.010 0.000 0.287 152 V C -0.612 175.529 176.094 0.079 0.000 1.020 152 V CA -0.682 61.654 62.300 0.059 0.000 0.850 152 V CB 1.185 33.000 31.823 -0.013 0.000 0.987 152 V HN 0.505 nan 8.190 nan 0.000 0.436 153 I N 6.832 127.455 120.570 0.088 0.000 2.389 153 I HA 0.652 4.828 4.170 0.010 0.000 0.288 153 I C -0.327 175.890 176.117 0.166 0.000 0.999 153 I CA -0.139 61.241 61.300 0.134 0.000 1.129 153 I CB 1.535 39.607 38.000 0.121 0.000 1.288 153 I HN 0.603 nan 8.210 nan 0.000 0.444 154 L N 2.217 123.512 121.223 0.120 0.000 2.415 154 L HA 0.707 5.054 4.340 0.010 0.000 0.256 154 L C -0.864 175.698 176.870 -0.513 0.000 1.010 154 L CA -0.909 53.893 54.840 -0.063 0.000 0.826 154 L CB 2.066 43.981 42.059 -0.240 0.000 1.405 154 L HN 0.392 nan 8.230 nan 0.000 0.410 155 D N 1.184 121.144 120.400 -0.733 0.000 2.443 155 D HA 0.143 4.789 4.640 0.010 0.000 0.239 155 D C 1.123 177.135 176.300 -0.481 0.000 1.136 155 D CA 0.815 54.177 54.000 -1.063 0.000 0.879 155 D CB 2.195 42.730 40.800 -0.441 0.000 1.195 155 D HN 0.815 nan 8.370 nan 0.000 0.443 156 A N 4.041 126.643 122.820 -0.363 0.000 1.986 156 A HA -0.204 4.122 4.320 0.010 0.000 0.220 156 A C 1.173 178.796 177.584 0.065 0.000 1.171 156 A CA 1.438 53.439 52.037 -0.060 0.000 0.640 156 A CB 0.016 18.988 19.000 -0.047 0.000 0.811 156 A HN 0.596 nan 8.150 nan 0.000 0.451 157 D N -0.106 120.279 120.400 -0.025 0.000 2.525 157 D HA 0.225 4.871 4.640 0.010 0.000 0.229 157 D C -0.102 176.229 176.300 0.052 0.000 1.202 157 D CA -0.021 53.952 54.000 -0.045 0.000 0.828 157 D CB 0.167 40.761 40.800 -0.343 0.000 1.008 157 D HN 0.192 nan 8.370 nan 0.000 0.493 158 S N 0.325 116.082 115.700 0.095 0.000 2.566 158 S HA -0.070 4.406 4.470 0.010 0.000 0.280 158 S C 0.500 175.210 174.600 0.184 0.000 1.343 158 S CA -0.217 58.024 58.200 0.068 0.000 1.036 158 S CB 0.731 63.824 63.200 -0.180 0.000 0.866 158 S HN 0.386 nan 8.310 nan 0.000 0.526 159 H N 1.143 120.259 119.070 0.077 0.000 3.016 159 H HA -0.001 4.561 4.556 0.010 0.000 0.345 159 H C 1.433 176.835 175.328 0.124 0.000 1.066 159 H CA 0.439 56.541 56.048 0.089 0.000 1.390 159 H CB 0.449 30.240 29.762 0.050 0.000 1.344 159 H HN 0.743 nan 8.280 nan 0.000 0.605 160 A N 3.592 126.107 122.820 -0.508 0.000 1.948 160 A HA -0.262 4.064 4.320 0.010 0.000 0.220 160 A C 2.548 180.091 177.584 -0.069 0.000 1.177 160 A CA 2.272 54.175 52.037 -0.224 0.000 0.636 160 A CB -0.923 17.910 19.000 -0.277 0.000 0.815 160 A HN 0.833 nan 8.150 nan 0.000 0.449 161 S N -0.225 115.456 115.700 -0.031 0.000 2.402 161 S HA -0.090 4.386 4.470 0.010 0.000 0.229 161 S C 1.824 176.317 174.600 -0.180 0.000 1.021 161 S CA 1.350 59.451 58.200 -0.164 0.000 0.974 161 S CB -0.690 62.445 63.200 -0.108 0.000 0.800 161 S HN 0.508 nan 8.310 nan 0.000 0.484 162 I N -0.085 120.457 120.570 -0.047 0.000 2.233 162 I HA -0.103 4.073 4.170 0.010 0.000 0.243 162 I C 2.396 178.431 176.117 -0.136 0.000 1.093 162 I CA 1.404 62.631 61.300 -0.121 0.000 1.380 162 I CB -0.473 37.456 38.000 -0.119 0.000 1.067 162 I HN 0.208 nan 8.210 nan 0.000 0.413 163 Y N 1.258 121.505 120.300 -0.088 0.000 2.207 163 Y HA -0.311 4.245 4.550 0.010 0.000 0.287 163 Y C 2.317 178.165 175.900 -0.085 0.000 1.156 163 Y CA 1.506 59.558 58.100 -0.080 0.000 1.182 163 Y CB -0.246 38.168 38.460 -0.076 0.000 0.979 163 Y HN 0.221 nan 8.280 nan 0.000 0.521 164 D N -1.061 119.366 120.400 0.046 0.000 2.144 164 D HA -0.112 4.534 4.640 0.010 0.000 0.200 164 D C 2.346 178.603 176.300 -0.072 0.000 0.978 164 D CA 1.264 55.258 54.000 -0.010 0.000 0.833 164 D CB -0.796 39.992 40.800 -0.020 0.000 0.961 164 D HN 0.403 nan 8.370 nan 0.000 0.470 165 G N 0.240 108.954 108.800 -0.144 0.000 2.440 165 G HA2 -0.286 3.680 3.960 0.010 0.000 0.218 165 G HA3 -0.286 3.680 3.960 0.010 0.000 0.218 165 G C 1.885 176.731 174.900 -0.090 0.000 1.154 165 G CA 1.019 46.034 45.100 -0.142 0.000 0.767 165 G HN 0.322 nan 8.290 nan 0.000 0.552 166 C N -0.136 119.120 119.300 -0.073 0.000 2.429 166 C HA -0.044 4.422 4.460 0.010 0.000 0.277 166 C C 2.799 177.780 174.990 -0.016 0.000 1.262 166 C CA 1.210 60.200 59.018 -0.047 0.000 1.733 166 C CB -0.696 27.018 27.740 -0.042 0.000 2.010 166 C HN 0.582 nan 8.230 nan 0.000 0.483 167 Q N 1.029 120.834 119.800 0.009 0.000 2.124 167 Q HA -0.209 4.138 4.340 0.010 0.000 0.202 167 Q C 2.054 178.052 176.000 -0.005 0.000 0.977 167 Q CA 1.928 57.738 55.803 0.012 0.000 0.850 167 Q CB -0.492 28.262 28.738 0.027 0.000 0.901 167 Q HN 0.668 nan 8.270 nan 0.000 0.429 168 Q N -0.448 119.343 119.800 -0.015 0.000 2.230 168 Q HA 0.109 4.455 4.340 0.010 0.000 0.202 168 Q C 0.528 176.514 176.000 -0.023 0.000 0.963 168 Q CA 1.183 56.977 55.803 -0.015 0.000 0.866 168 Q CB -0.502 28.224 28.738 -0.020 0.000 0.931 168 Q HN 0.400 nan 8.270 nan 0.000 0.452 169 G N -0.711 108.068 108.800 -0.034 0.000 2.543 169 G HA2 0.231 4.197 3.960 0.010 0.000 0.290 169 G HA3 0.231 4.197 3.960 0.010 0.000 0.290 169 G C -0.310 174.566 174.900 -0.040 0.000 1.310 169 G CA -0.480 44.596 45.100 -0.040 0.000 1.025 169 G HN 0.401 nan 8.290 nan 0.000 0.502 170 N N -0.576 118.095 118.700 -0.048 0.000 2.235 170 N HA 0.405 5.151 4.740 0.010 0.000 0.231 170 N C 0.497 175.960 175.510 -0.079 0.000 1.177 170 N CA -0.250 52.768 53.050 -0.054 0.000 0.874 170 N CB 1.228 39.687 38.487 -0.047 0.000 1.097 170 N HN 0.593 nan 8.380 nan 0.000 0.518 171 A N 0.535 123.302 122.820 -0.089 0.000 2.272 171 A HA 0.303 4.629 4.320 0.010 0.000 0.275 171 A C 0.241 177.739 177.584 -0.143 0.000 1.096 171 A CA -0.304 51.652 52.037 -0.135 0.000 0.822 171 A CB 0.477 19.408 19.000 -0.115 0.000 1.088 171 A HN 0.065 nan 8.150 nan 0.000 0.495 172 E N 0.648 120.700 120.200 -0.247 0.000 2.289 172 E HA 0.289 4.645 4.350 0.010 0.000 0.278 172 E C -0.624 175.962 176.600 -0.023 0.000 1.032 172 E CA -0.142 56.155 56.400 -0.173 0.000 0.854 172 E CB 0.840 30.320 29.700 -0.368 0.000 1.046 172 E HN 0.338 nan 8.360 nan 0.000 0.409 173 I N 2.844 123.431 120.570 0.028 0.000 2.354 173 I HA 0.204 4.380 4.170 0.010 0.000 0.292 173 I C -0.002 176.169 176.117 0.090 0.000 0.989 173 I CA -0.950 60.380 61.300 0.050 0.000 1.188 173 I CB 1.253 39.273 38.000 0.033 0.000 1.342 173 I HN 0.091 nan 8.210 nan 0.000 0.457 174 V N 7.247 127.221 119.914 0.100 0.000 2.340 174 V HA 0.400 4.526 4.120 0.010 0.000 0.277 174 V C 0.369 176.525 176.094 0.103 0.000 1.017 174 V CA -0.848 61.519 62.300 0.112 0.000 0.820 174 V CB 0.933 32.831 31.823 0.125 0.000 1.028 174 V HN 0.630 nan 8.190 nan 0.000 0.436 175 R N 3.963 124.510 120.500 0.078 0.000 2.441 175 R HA 0.622 4.968 4.340 0.010 0.000 0.284 175 R C -0.562 175.802 176.300 0.107 0.000 1.070 175 R CA -0.184 55.936 56.100 0.033 0.000 1.047 175 R CB 1.026 31.354 30.300 0.046 0.000 1.016 175 R HN 0.686 nan 8.270 nan 0.000 0.477 176 F N -1.082 118.880 119.950 0.020 0.000 2.561 176 F HA 0.510 5.043 4.527 0.010 0.000 0.321 176 F C 0.077 175.895 175.800 0.031 0.000 1.065 176 F CA -1.760 56.249 58.000 0.015 0.000 0.934 176 F CB 0.907 39.905 39.000 -0.003 0.000 1.215 176 F HN 0.293 nan 8.300 nan 0.000 0.471 177 R N 1.781 122.412 120.500 0.218 0.000 2.585 177 R HA -0.017 4.329 4.340 0.010 0.000 0.275 177 R C -0.327 176.037 176.300 0.107 0.000 1.018 177 R CA -0.126 56.046 56.100 0.120 0.000 1.072 177 R CB -0.050 30.322 30.300 0.120 0.000 0.953 177 R HN 0.938 nan 8.270 nan 0.000 0.419 178 H N 4.181 123.207 119.070 -0.073 0.000 3.125 178 H HA -0.121 4.441 4.556 0.010 0.000 0.310 178 H C 0.327 175.635 175.328 -0.033 0.000 0.980 178 H CA 1.759 57.723 56.048 -0.142 0.000 1.422 178 H CB 0.277 29.925 29.762 -0.190 0.000 1.432 178 H HN 0.834 nan 8.280 nan 0.000 0.577 179 N N 1.976 120.303 118.700 -0.622 0.000 2.741 179 N HA -0.246 4.500 4.740 0.010 0.000 0.250 179 N C -1.187 174.318 175.510 -0.009 0.000 1.115 179 N CA 1.153 53.992 53.050 -0.352 0.000 0.724 179 N CB -1.178 36.938 38.487 -0.618 0.000 1.090 179 N HN 0.473 nan 8.380 nan 0.000 0.558 180 S N -0.594 115.193 115.700 0.145 0.000 2.532 180 S HA 0.457 4.933 4.470 0.010 0.000 0.318 180 S C 1.385 176.011 174.600 0.043 0.000 1.083 180 S CA -0.397 57.868 58.200 0.109 0.000 1.131 180 S CB 0.713 63.991 63.200 0.131 0.000 0.973 180 S HN 0.149 nan 8.310 nan 0.000 0.468 181 V N 4.866 124.777 119.914 -0.004 0.000 2.332 181 V HA -0.162 3.964 4.120 0.010 0.000 0.248 181 V C 2.481 178.522 176.094 -0.088 0.000 1.055 181 V CA 2.360 64.617 62.300 -0.072 0.000 1.038 181 V CB -0.724 31.079 31.823 -0.032 0.000 0.651 181 V HN 0.900 nan 8.190 nan 0.000 0.450 182 E N 0.118 120.297 120.200 -0.036 0.000 2.051 182 E HA -0.296 4.060 4.350 0.010 0.000 0.192 182 E C 1.943 178.519 176.600 -0.039 0.000 0.991 182 E CA 1.737 58.121 56.400 -0.027 0.000 0.799 182 E CB -0.161 29.538 29.700 -0.002 0.000 0.748 182 E HN 0.641 nan 8.360 nan 0.000 0.449 183 D N -0.508 119.882 120.400 -0.018 0.000 2.149 183 D HA -0.138 4.508 4.640 0.010 0.000 0.201 183 D C 1.919 178.163 176.300 -0.093 0.000 0.972 183 D CA 0.509 54.514 54.000 0.008 0.000 0.835 183 D CB -0.065 40.806 40.800 0.117 0.000 0.966 183 D HN 0.192 nan 8.370 nan 0.000 0.476 184 L N 0.657 121.679 121.223 -0.334 0.000 2.012 184 L HA -0.159 4.187 4.340 0.010 0.000 0.210 184 L C 1.757 178.430 176.870 -0.329 0.000 1.073 184 L CA 1.995 56.445 54.840 -0.650 0.000 0.748 184 L CB -0.918 40.517 42.059 -1.041 0.000 0.891 184 L HN -0.016 nan 8.230 nan 0.000 0.431 185 D N -0.731 119.550 120.400 -0.198 0.000 2.097 185 D HA -0.188 4.458 4.640 0.010 0.000 0.195 185 D C 2.033 178.268 176.300 -0.110 0.000 0.989 185 D CA 1.155 55.110 54.000 -0.074 0.000 0.827 185 D CB 0.087 40.892 40.800 0.009 0.000 0.966 185 D HN 0.211 nan 8.370 nan 0.000 0.456 186 K N 0.381 120.731 120.400 -0.083 0.000 2.057 186 K HA -0.039 4.288 4.320 0.010 0.000 0.206 186 K C 2.252 178.787 176.600 -0.108 0.000 1.050 186 K CA 0.623 56.870 56.287 -0.066 0.000 0.935 186 K CB -0.210 32.273 32.500 -0.030 0.000 0.715 186 K HN 0.183 nan 8.250 nan 0.000 0.439 187 R N 0.810 121.243 120.500 -0.112 0.000 2.066 187 R HA 0.016 4.362 4.340 0.010 0.000 0.232 187 R C 2.552 178.734 176.300 -0.198 0.000 1.131 187 R CA 0.748 56.787 56.100 -0.101 0.000 0.955 187 R CB -0.832 29.456 30.300 -0.020 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N -0.127 120.908 121.223 -0.314 0.000 2.042 188 L HA -0.134 4.212 4.340 0.010 0.000 0.210 188 L C 2.440 178.957 176.870 -0.589 0.000 1.076 188 L CA 1.619 56.166 54.840 -0.489 0.000 0.749 188 L CB -0.812 40.826 42.059 -0.702 0.000 0.893 188 L HN 0.336 nan 8.230 nan 0.000 0.432 189 G N -0.857 107.583 108.800 -0.600 0.000 2.471 189 G HA2 -0.202 3.764 3.960 0.010 0.000 0.219 189 G HA3 -0.202 3.764 3.960 0.010 0.000 0.219 189 G C 1.675 176.495 174.900 -0.133 0.000 1.125 189 G CA 0.163 45.097 45.100 -0.277 0.000 0.775 189 G HN 0.309 nan 8.290 nan 0.000 0.548 190 R N -0.693 119.716 120.500 -0.152 0.000 2.299 190 R HA 0.255 4.601 4.340 0.010 0.000 0.197 190 R C 0.431 176.649 176.300 -0.137 0.000 0.971 190 R CA -0.265 55.772 56.100 -0.105 0.000 1.030 190 R CB -0.048 30.206 30.300 -0.077 0.000 0.932 190 R HN 0.287 nan 8.270 nan 0.000 0.477 191 L N 2.054 123.141 121.223 -0.227 0.000 2.436 191 L HA 0.251 4.598 4.340 0.010 0.000 0.265 191 L C -1.995 174.742 176.870 -0.221 0.000 1.168 191 L CA -2.244 52.391 54.840 -0.341 0.000 0.815 191 L CB 0.101 41.787 42.059 -0.622 0.000 1.109 191 L HN -0.202 nan 8.230 nan 0.000 0.462 192 P HA 0.047 nan 4.420 nan 0.000 0.267 192 P C -0.175 177.094 177.300 -0.052 0.000 1.200 192 P CA -0.303 62.763 63.100 -0.057 0.000 0.772 192 P CB 0.512 32.228 31.700 0.026 0.000 0.855 193 K N 2.099 122.492 120.400 -0.012 0.000 2.103 193 K HA -0.134 4.192 4.320 0.010 0.000 0.204 193 K C 1.752 178.367 176.600 0.025 0.000 1.052 193 K CA 1.428 57.718 56.287 0.005 0.000 0.945 193 K CB -0.271 32.238 32.500 0.015 0.000 0.722 193 K HN 0.567 nan 8.250 nan 0.000 0.443 194 E N 0.824 121.046 120.200 0.038 0.000 2.046 194 E HA -0.040 4.317 4.350 0.010 0.000 0.190 194 E C -1.458 175.185 176.600 0.071 0.000 0.982 194 E CA 0.129 56.558 56.400 0.049 0.000 0.800 194 E CB -0.572 29.155 29.700 0.045 0.000 0.756 194 E HN 0.148 nan 8.360 nan 0.000 0.449 195 P HA 0.057 nan 4.420 nan 0.000 0.269 195 P C -1.207 176.180 177.300 0.145 0.000 1.209 195 P CA 0.106 63.293 63.100 0.145 0.000 0.776 195 P CB 1.189 33.049 31.700 0.266 0.000 0.876 196 A N 3.321 126.212 122.820 0.118 0.000 2.425 196 A HA 0.329 4.655 4.320 0.010 0.000 0.242 196 A C 0.057 177.729 177.584 0.147 0.000 1.077 196 A CA 0.232 52.334 52.037 0.109 0.000 0.781 196 A CB -0.023 19.026 19.000 0.082 0.000 1.020 196 A HN 0.525 nan 8.150 nan 0.000 0.494 197 K N 0.338 120.813 120.400 0.126 0.000 2.464 197 K HA 0.549 4.875 4.320 0.010 0.000 0.253 197 K C -1.822 174.843 176.600 0.107 0.000 0.933 197 K CA -0.665 55.703 56.287 0.136 0.000 0.801 197 K CB 2.242 34.801 32.500 0.098 0.000 1.271 197 K HN 0.429 nan 8.250 nan 0.000 0.430 198 L N 2.914 124.196 121.223 0.098 0.000 2.316 198 L HA 0.356 4.702 4.340 0.010 0.000 0.280 198 L C -1.299 175.616 176.870 0.074 0.000 1.006 198 L CA -0.647 54.245 54.840 0.085 0.000 0.836 198 L CB 1.715 43.800 42.059 0.043 0.000 1.221 198 L HN 0.390 nan 8.230 nan 0.000 0.418 199 V N 6.139 126.098 119.914 0.075 0.000 2.406 199 V HA 0.379 4.506 4.120 0.010 0.000 0.272 199 V C -0.128 176.011 176.094 0.074 0.000 1.043 199 V CA -0.499 61.847 62.300 0.076 0.000 0.915 199 V CB 1.467 33.322 31.823 0.053 0.000 0.988 199 V HN 0.492 nan 8.190 nan 0.000 0.466 200 V N 7.467 127.425 119.914 0.074 0.000 2.370 200 V HA 0.536 4.663 4.120 0.010 0.000 0.283 200 V C -0.106 176.033 176.094 0.074 0.000 1.023 200 V CA -0.366 61.956 62.300 0.036 0.000 0.857 200 V CB 1.366 33.172 31.823 -0.029 0.000 0.985 200 V HN 0.633 nan 8.190 nan 0.000 0.443 201 L N 3.960 125.220 121.223 0.061 0.000 2.333 201 L HA 0.688 5.034 4.340 0.010 0.000 0.263 201 L C -0.332 176.563 176.870 0.042 0.000 1.014 201 L CA -0.745 54.151 54.840 0.093 0.000 0.820 201 L CB 2.656 44.772 42.059 0.095 0.000 1.352 201 L HN 0.527 nan 8.230 nan 0.000 0.421 202 E N -0.177 120.061 120.200 0.063 0.000 2.195 202 E HA 0.303 4.659 4.350 0.010 0.000 0.271 202 E C 0.363 176.904 176.600 -0.098 0.000 0.923 202 E CA -0.349 56.056 56.400 0.008 0.000 0.790 202 E CB 2.246 31.999 29.700 0.088 0.000 1.155 202 E HN 0.788 nan 8.360 nan 0.000 0.402 203 G N 1.884 110.606 108.800 -0.131 0.000 2.404 203 G HA2 -0.100 3.866 3.960 0.010 0.000 0.215 203 G HA3 -0.100 3.866 3.960 0.010 0.000 0.215 203 G C 0.448 175.137 174.900 -0.350 0.000 1.174 203 G CA 0.395 45.358 45.100 -0.228 0.000 0.780 203 G HN 0.319 nan 8.290 nan 0.000 0.537 204 V N 0.833 120.583 119.914 -0.274 0.000 2.435 204 V HA 0.365 4.491 4.120 0.010 0.000 0.290 204 V C -1.076 174.953 176.094 -0.108 0.000 1.030 204 V CA -1.233 60.931 62.300 -0.226 0.000 0.881 204 V CB 1.308 33.054 31.823 -0.128 0.000 0.983 204 V HN 0.233 nan 8.190 nan 0.000 0.445 205 Y N 3.241 123.567 120.300 0.044 0.000 2.486 205 Y HA 0.150 4.706 4.550 0.010 0.000 0.348 205 Y C 1.805 177.708 175.900 0.005 0.000 1.000 205 Y CA -0.369 57.773 58.100 0.070 0.000 1.253 205 Y CB 0.798 39.350 38.460 0.153 0.000 1.140 205 Y HN 0.802 nan 8.280 nan 0.000 0.526 206 S N 2.173 117.935 115.700 0.103 0.000 2.402 206 S HA -0.240 4.236 4.470 0.010 0.000 0.229 206 S C 1.948 176.571 174.600 0.039 0.000 1.021 206 S CA 1.071 59.216 58.200 -0.092 0.000 0.974 206 S CB -0.277 62.854 63.200 -0.114 0.000 0.800 206 S HN 0.837 nan 8.310 nan 0.000 0.484 207 M N 0.879 120.531 119.600 0.086 0.000 2.059 207 M HA 0.058 4.544 4.480 0.010 0.000 0.259 207 M C 1.666 178.018 176.300 0.086 0.000 1.072 207 M CA 1.743 57.086 55.300 0.072 0.000 1.117 207 M CB -0.144 32.465 32.600 0.016 0.000 1.320 207 M HN 0.346 nan 8.290 nan 0.000 0.408 208 L N -1.413 119.874 121.223 0.108 0.000 2.590 208 L HA 0.293 4.639 4.340 0.010 0.000 0.227 208 L C 1.218 178.182 176.870 0.157 0.000 1.099 208 L CA 0.394 55.309 54.840 0.125 0.000 0.872 208 L CB 0.152 42.287 42.059 0.128 0.000 1.088 208 L HN 0.675 nan 8.230 nan 0.000 0.479 209 G N 1.357 110.253 108.800 0.161 0.000 2.147 209 G HA2 -0.243 3.723 3.960 0.010 0.000 0.244 209 G HA3 -0.243 3.723 3.960 0.010 0.000 0.244 209 G C -0.076 174.939 174.900 0.191 0.000 1.005 209 G CA 0.398 45.596 45.100 0.162 0.000 0.713 209 G HN 0.493 nan 8.290 nan 0.000 0.515 210 D N -0.234 120.301 120.400 0.225 0.000 2.423 210 D HA 0.581 5.227 4.640 0.010 0.000 0.255 210 D C 0.517 176.877 176.300 0.101 0.000 1.174 210 D CA -0.774 53.359 54.000 0.222 0.000 1.008 210 D CB 1.040 42.013 40.800 0.288 0.000 1.101 210 D HN 0.055 nan 8.370 nan 0.000 0.516 211 I N 0.016 120.601 120.570 0.025 0.000 2.441 211 I HA 0.390 4.566 4.170 0.010 0.000 0.295 211 I C 0.475 176.413 176.117 -0.299 0.000 0.994 211 I CA -1.111 60.093 61.300 -0.160 0.000 1.144 211 I CB 0.942 38.934 38.000 -0.012 0.000 1.314 211 I HN 0.568 nan 8.210 nan 0.000 0.445 212 A N 8.279 130.760 122.820 -0.566 0.000 2.407 212 A HA 0.494 4.820 4.320 0.010 0.000 0.248 212 A C -2.067 175.453 177.584 -0.107 0.000 1.082 212 A CA -0.978 50.817 52.037 -0.403 0.000 0.785 212 A CB -0.336 18.420 19.000 -0.407 0.000 1.020 212 A HN 0.538 nan 8.150 nan 0.000 0.489 213 P HA 0.156 nan 4.420 nan 0.000 0.225 213 P C 0.648 177.954 177.300 0.010 0.000 1.813 213 P CA -0.040 63.069 63.100 0.014 0.000 1.013 213 P CB 0.043 31.766 31.700 0.037 0.000 1.961 214 L N 0.685 121.905 121.223 -0.004 0.000 2.046 214 L HA -0.193 4.153 4.340 0.010 0.000 0.208 214 L C 2.659 179.538 176.870 0.015 0.000 1.077 214 L CA 1.650 56.495 54.840 0.010 0.000 0.747 214 L CB -0.689 41.381 42.059 0.018 0.000 0.896 214 L HN 0.209 nan 8.230 nan 0.000 0.432 215 K N 0.537 120.945 120.400 0.013 0.000 2.044 215 K HA -0.255 4.071 4.320 0.010 0.000 0.210 215 K C 1.936 178.537 176.600 0.001 0.000 1.049 215 K CA 2.031 58.324 56.287 0.011 0.000 0.927 215 K CB 0.091 32.595 32.500 0.007 0.000 0.713 215 K HN 0.202 nan 8.250 nan 0.000 0.443 216 E N 0.157 120.356 120.200 -0.001 0.000 2.072 216 E HA -0.086 4.270 4.350 0.010 0.000 0.190 216 E C 1.989 178.578 176.600 -0.020 0.000 0.982 216 E CA 1.399 57.794 56.400 -0.009 0.000 0.803 216 E CB -0.030 29.666 29.700 -0.006 0.000 0.755 216 E HN 0.329 nan 8.360 nan 0.000 0.453 217 M N -0.169 119.420 119.600 -0.018 0.000 2.175 217 M HA -0.117 4.370 4.480 0.010 0.000 0.264 217 M C 2.042 178.324 176.300 -0.031 0.000 1.063 217 M CA 0.890 56.165 55.300 -0.042 0.000 1.119 217 M CB -0.028 32.558 32.600 -0.024 0.000 1.377 217 M HN 0.013 nan 8.290 nan 0.000 0.415 218 V N 0.377 120.284 119.914 -0.012 0.000 2.358 218 V HA -0.223 3.903 4.120 0.010 0.000 0.246 218 V C 2.642 178.727 176.094 -0.014 0.000 1.047 218 V CA 1.904 64.198 62.300 -0.009 0.000 1.035 218 V CB -1.171 30.651 31.823 -0.001 0.000 0.658 218 V HN 0.501 nan 8.190 nan 0.000 0.452 219 A N -0.147 122.663 122.820 -0.017 0.000 1.908 219 A HA -0.187 4.139 4.320 0.010 0.000 0.218 219 A C 2.411 179.977 177.584 -0.031 0.000 1.181 219 A CA 2.237 54.259 52.037 -0.025 0.000 0.627 219 A CB -0.726 18.259 19.000 -0.025 0.000 0.818 219 A HN 0.336 nan 8.150 nan 0.000 0.445 220 V N -0.258 119.643 119.914 -0.022 0.000 2.295 220 V HA -0.245 3.881 4.120 0.010 0.000 0.246 220 V C 3.072 179.205 176.094 0.065 0.000 1.049 220 V CA 1.937 64.242 62.300 0.007 0.000 1.024 220 V CB -1.227 30.593 31.823 -0.004 0.000 0.648 220 V HN 0.637 nan 8.190 nan 0.000 0.447 221 A N -0.307 122.529 122.820 0.026 0.000 1.908 221 A HA -0.272 4.054 4.320 0.010 0.000 0.218 221 A C 2.293 179.900 177.584 0.038 0.000 1.181 221 A CA 2.158 54.219 52.037 0.039 0.000 0.627 221 A CB -0.452 18.553 19.000 0.009 0.000 0.818 221 A HN 0.552 nan 8.150 nan 0.000 0.445 222 K N -0.578 119.822 120.400 -0.000 0.000 2.097 222 K HA -0.115 4.212 4.320 0.010 0.000 0.205 222 K C 2.168 178.741 176.600 -0.046 0.000 1.050 222 K CA 1.348 57.624 56.287 -0.018 0.000 0.938 222 K CB -0.135 32.348 32.500 -0.028 0.000 0.718 222 K HN 0.511 nan 8.250 nan 0.000 0.442 223 K N 0.595 120.938 120.400 -0.094 0.000 2.113 223 K HA -0.181 4.145 4.320 0.010 0.000 0.208 223 K C 1.339 177.773 176.600 -0.276 0.000 1.047 223 K CA 1.380 57.540 56.287 -0.212 0.000 0.928 223 K CB 0.040 32.348 32.500 -0.320 0.000 0.716 223 K HN 0.294 nan 8.250 nan 0.000 0.446 224 H N -1.374 117.671 119.070 -0.042 0.000 2.526 224 H HA 0.129 4.691 4.556 0.010 0.000 0.274 224 H C 0.905 176.214 175.328 -0.032 0.000 0.999 224 H CA 0.747 56.769 56.048 -0.044 0.000 1.157 224 H CB 0.855 30.581 29.762 -0.060 0.000 1.407 224 H HN 0.545 nan 8.280 nan 0.000 0.568 225 G N 1.067 109.898 108.800 0.051 0.000 2.153 225 G HA2 -0.270 3.696 3.960 0.010 0.000 0.252 225 G HA3 -0.270 3.696 3.960 0.010 0.000 0.252 225 G C 0.488 175.417 174.900 0.049 0.000 0.994 225 G CA 0.318 45.440 45.100 0.037 0.000 0.698 225 G HN 0.673 nan 8.290 nan 0.000 0.521 226 A N -0.100 122.754 122.820 0.058 0.000 2.340 226 A HA 0.811 5.137 4.320 0.010 0.000 0.268 226 A C 0.779 178.393 177.584 0.051 0.000 1.100 226 A CA -0.098 51.974 52.037 0.058 0.000 0.803 226 A CB 0.412 19.443 19.000 0.052 0.000 1.043 226 A HN 0.536 nan 8.150 nan 0.000 0.488 227 M N 1.152 120.798 119.600 0.077 0.000 2.247 227 M HA 0.385 4.871 4.480 0.010 0.000 0.326 227 M C -0.748 175.604 176.300 0.087 0.000 1.134 227 M CA -0.190 55.159 55.300 0.081 0.000 1.136 227 M CB 1.066 33.778 32.600 0.186 0.000 1.454 227 M HN 0.331 nan 8.290 nan 0.000 0.467 228 V N 3.112 123.053 119.914 0.045 0.000 2.540 228 V HA 0.501 4.627 4.120 0.010 0.000 0.302 228 V C -0.793 175.356 176.094 0.093 0.000 1.035 228 V CA -0.763 61.564 62.300 0.045 0.000 0.873 228 V CB 2.000 33.813 31.823 -0.017 0.000 0.992 228 V HN 0.717 nan 8.190 nan 0.000 0.428 229 L N 5.799 127.092 121.223 0.117 0.000 2.313 229 L HA 0.788 5.134 4.340 0.010 0.000 0.283 229 L C -1.096 175.770 176.870 -0.006 0.000 1.013 229 L CA -0.349 54.552 54.840 0.101 0.000 0.816 229 L CB 1.661 43.769 42.059 0.083 0.000 1.236 229 L HN 0.479 nan 8.230 nan 0.000 0.419 230 V N 3.776 123.649 119.914 -0.069 0.000 2.448 230 V HA 0.315 4.441 4.120 0.010 0.000 0.295 230 V C -0.547 175.485 176.094 -0.102 0.000 1.025 230 V CA -0.692 61.559 62.300 -0.081 0.000 0.859 230 V CB 1.665 33.426 31.823 -0.103 0.000 0.988 230 V HN 0.671 nan 8.190 nan 0.000 0.431 231 D N 3.947 124.294 120.400 -0.089 0.000 2.339 231 D HA 0.183 4.829 4.640 0.010 0.000 0.241 231 D C 0.161 176.406 176.300 -0.092 0.000 1.183 231 D CA -0.135 53.790 54.000 -0.124 0.000 0.859 231 D CB 1.241 41.968 40.800 -0.122 0.000 1.067 231 D HN 0.539 nan 8.370 nan 0.000 0.484 232 E N 2.873 123.024 120.200 -0.081 0.000 2.651 232 E HA 0.171 4.527 4.350 0.010 0.000 0.213 232 E C 0.962 177.538 176.600 -0.040 0.000 1.028 232 E CA -0.268 56.121 56.400 -0.018 0.000 1.183 232 E CB 0.946 30.736 29.700 0.149 0.000 1.188 232 E HN 0.550 nan 8.360 nan 0.000 0.444 233 A N 0.390 123.126 122.820 -0.140 0.000 1.933 233 A HA -0.173 4.153 4.320 0.010 0.000 0.218 233 A C 1.525 178.993 177.584 -0.194 0.000 1.175 233 A CA 1.139 53.046 52.037 -0.218 0.000 0.628 233 A CB -0.325 18.434 19.000 -0.401 0.000 0.814 233 A HN 0.282 nan 8.150 nan 0.000 0.444 234 H N -0.697 118.346 119.070 -0.044 0.000 2.519 234 H HA 0.198 4.761 4.556 0.010 0.000 0.289 234 H C 1.150 176.351 175.328 -0.212 0.000 1.040 234 H CA 0.883 56.938 56.048 0.012 0.000 1.165 234 H CB 0.289 30.043 29.762 -0.013 0.000 1.462 234 H HN 0.664 nan 8.280 nan 0.000 0.555 235 S N -1.264 114.281 115.700 -0.259 0.000 2.728 235 S HA 0.100 4.576 4.470 0.010 0.000 0.257 235 S C 0.660 174.926 174.600 -0.557 0.000 1.060 235 S CA -0.483 57.339 58.200 -0.630 0.000 1.126 235 S CB 0.385 63.211 63.200 -0.624 0.000 1.099 235 S HN 0.115 nan 8.310 nan 0.000 0.617 236 M N 2.717 122.237 119.600 -0.133 0.000 2.303 236 M HA 0.400 4.886 4.480 0.010 0.000 0.350 236 M C 1.237 177.689 176.300 0.254 0.000 1.518 236 M CA 1.891 57.274 55.300 0.138 0.000 1.070 236 M CB -0.103 32.623 32.600 0.211 0.000 1.910 236 M HN 0.696 nan 8.290 nan 0.000 0.458 237 G N 4.452 113.472 108.800 0.367 0.000 2.195 237 G HA2 -0.324 3.643 3.960 0.010 0.000 0.246 237 G HA3 -0.324 3.643 3.960 0.010 0.000 0.246 237 G C 0.019 175.185 174.900 0.443 0.000 0.984 237 G CA 0.509 45.871 45.100 0.437 0.000 0.633 237 G HN 0.981 nan 8.290 nan 0.000 0.525 238 F N -2.061 118.050 119.950 0.268 0.000 2.960 238 F HA 0.720 5.253 4.527 0.010 0.000 0.345 238 F C -0.055 175.937 175.800 0.320 0.000 1.147 238 F CA -1.543 56.616 58.000 0.264 0.000 1.099 238 F CB 0.180 39.230 39.000 0.082 0.000 1.219 238 F HN -0.009 nan 8.300 nan 0.000 0.525 239 F N 1.797 121.762 119.950 0.025 0.000 2.520 239 F HA 0.726 5.259 4.527 0.011 0.000 0.322 239 F C 0.737 176.512 175.800 -0.041 0.000 1.103 239 F CA -0.622 57.396 58.000 0.030 0.000 0.926 239 F CB 1.743 40.701 39.000 -0.070 0.000 1.154 239 F HN 0.353 nan 8.300 nan 0.000 0.453 240 G N 3.744 112.606 108.800 0.103 0.000 2.712 240 G HA2 -0.148 3.818 3.960 0.010 0.000 0.686 240 G HA3 -0.148 3.818 3.960 0.010 0.000 0.686 240 G C -2.546 172.338 174.900 -0.027 0.000 1.321 240 G CA -1.202 43.889 45.100 -0.016 0.000 0.813 240 G HN 0.462 nan 8.290 nan 0.000 0.599 241 P HA -0.068 nan 4.420 nan 0.000 0.216 241 P C 1.350 178.625 177.300 -0.041 0.000 1.150 241 P CA 1.502 64.579 63.100 -0.037 0.000 0.843 241 P CB 0.082 31.751 31.700 -0.051 0.000 0.787 242 N N -1.968 116.663 118.700 -0.114 0.000 2.230 242 N HA 0.095 4.842 4.740 0.010 0.000 0.202 242 N C 1.020 176.340 175.510 -0.317 0.000 1.119 242 N CA 0.857 53.773 53.050 -0.224 0.000 0.851 242 N CB 0.262 38.574 38.487 -0.292 0.000 0.990 242 N HN 0.092 nan 8.380 nan 0.000 0.497 243 G N 1.752 110.481 108.800 -0.119 0.000 2.160 243 G HA2 -0.342 3.624 3.960 0.010 0.000 0.251 243 G HA3 -0.342 3.624 3.960 0.010 0.000 0.251 243 G C 1.045 175.996 174.900 0.085 0.000 1.008 243 G CA 0.234 45.347 45.100 0.021 0.000 0.724 243 G HN 0.370 nan 8.290 nan 0.000 0.514 244 R N -0.105 120.371 120.500 -0.040 0.000 2.193 244 R HA 0.412 4.758 4.340 0.010 0.000 0.213 244 R C 1.579 178.045 176.300 0.277 0.000 1.055 244 R CA 1.097 57.282 56.100 0.141 0.000 0.995 244 R CB 0.125 30.458 30.300 0.055 0.000 0.893 244 R HN 1.318 nan 8.270 nan 0.000 0.459 245 G N -1.535 107.287 108.800 0.036 0.000 2.369 245 G HA2 -0.127 3.839 3.960 0.010 0.000 0.295 245 G HA3 -0.127 3.839 3.960 0.010 0.000 0.295 245 G C 0.274 175.104 174.900 -0.117 0.000 1.298 245 G CA -0.566 44.541 45.100 0.011 0.000 0.940 245 G HN -0.176 nan 8.290 nan 0.000 0.536 246 V N 0.417 120.189 119.914 -0.235 0.000 2.332 246 V HA -0.199 3.927 4.120 0.010 0.000 0.248 246 V C 2.512 178.570 176.094 -0.061 0.000 1.055 246 V CA 3.085 65.256 62.300 -0.216 0.000 1.038 246 V CB -1.423 30.196 31.823 -0.340 0.000 0.651 246 V HN 0.846 nan 8.190 nan 0.000 0.450 247 Y N 0.867 121.140 120.300 -0.044 0.000 2.207 247 Y HA -0.205 4.352 4.550 0.011 0.000 0.287 247 Y C 2.417 178.327 175.900 0.017 0.000 1.156 247 Y CA 1.934 60.028 58.100 -0.012 0.000 1.182 247 Y CB -0.675 37.782 38.460 -0.005 0.000 0.979 247 Y HN 0.308 nan 8.280 nan 0.000 0.521 248 E N 1.003 120.664 120.200 -0.899 0.000 2.072 248 E HA -0.153 4.203 4.350 0.010 0.000 0.191 248 E C 2.418 178.886 176.600 -0.219 0.000 0.985 248 E CA 0.958 56.999 56.400 -0.599 0.000 0.801 248 E CB -0.276 29.049 29.700 -0.624 0.000 0.750 248 E HN 0.594 nan 8.360 nan 0.000 0.452 249 A N 0.878 123.620 122.820 -0.129 0.000 1.978 249 A HA -0.202 4.125 4.320 0.010 0.000 0.220 249 A C 1.867 179.439 177.584 -0.021 0.000 1.170 249 A CA 1.369 53.393 52.037 -0.022 0.000 0.636 249 A CB -0.338 18.729 19.000 0.111 0.000 0.810 249 A HN 0.315 nan 8.150 nan 0.000 0.448 250 Q N -1.577 118.212 119.800 -0.019 0.000 2.280 250 Q HA 0.301 4.647 4.340 0.010 0.000 0.202 250 Q C 0.829 176.829 176.000 -0.000 0.000 0.903 250 Q CA 0.262 56.064 55.803 -0.001 0.000 0.948 250 Q CB 0.192 28.938 28.738 0.013 0.000 1.058 250 Q HN 0.867 nan 8.270 nan 0.000 0.493 251 G N 0.990 109.781 108.800 -0.015 0.000 2.137 251 G HA2 -0.254 3.712 3.960 0.010 0.000 0.237 251 G HA3 -0.254 3.712 3.960 0.010 0.000 0.237 251 G C 0.396 175.311 174.900 0.025 0.000 1.002 251 G CA -0.063 45.034 45.100 -0.006 0.000 0.702 251 G HN 0.392 nan 8.290 nan 0.000 0.515 252 L N -0.069 121.195 121.223 0.067 0.000 2.653 252 L HA 0.322 4.668 4.340 0.010 0.000 0.231 252 L C 1.187 178.176 176.870 0.199 0.000 1.153 252 L CA -0.393 54.525 54.840 0.130 0.000 0.933 252 L CB 0.277 42.441 42.059 0.175 0.000 1.175 252 L HN 0.230 nan 8.230 nan 0.000 0.473 253 E N 1.326 121.621 120.200 0.158 0.000 2.652 253 E HA 0.117 4.473 4.350 0.010 0.000 0.255 253 E C 1.281 177.942 176.600 0.102 0.000 0.952 253 E CA 1.140 57.643 56.400 0.173 0.000 0.947 253 E CB 0.275 30.020 29.700 0.075 0.000 0.912 253 E HN 0.357 nan 8.360 nan 0.000 0.489 254 G N 3.945 112.799 108.800 0.091 0.000 2.179 254 G HA2 -0.338 3.628 3.960 0.010 0.000 0.260 254 G HA3 -0.338 3.628 3.960 0.010 0.000 0.260 254 G C 0.755 175.646 174.900 -0.016 0.000 0.977 254 G CA 0.570 45.681 45.100 0.019 0.000 0.641 254 G HN 0.565 nan 8.290 nan 0.000 0.533 255 Q N -0.730 119.067 119.800 -0.006 0.000 2.246 255 Q HA 0.325 4.671 4.340 0.010 0.000 0.222 255 Q C 0.431 176.378 176.000 -0.088 0.000 0.851 255 Q CA -0.024 55.758 55.803 -0.036 0.000 0.945 255 Q CB 0.919 29.654 28.738 -0.004 0.000 1.122 255 Q HN 0.495 nan 8.270 nan 0.000 0.508 256 I N 1.842 122.328 120.570 -0.141 0.000 2.312 256 I HA 0.061 4.237 4.170 0.010 0.000 0.290 256 I C 0.780 176.701 176.117 -0.327 0.000 1.008 256 I CA -0.067 61.086 61.300 -0.245 0.000 1.226 256 I CB 1.084 38.828 38.000 -0.427 0.000 1.371 256 I HN 0.040 nan 8.210 nan 0.000 0.468 257 D N 5.606 125.768 120.400 -0.396 0.000 2.117 257 D HA -0.083 4.563 4.640 0.010 0.000 0.198 257 D C -0.151 175.504 176.300 -1.075 0.000 0.982 257 D CA 1.906 55.448 54.000 -0.763 0.000 0.828 257 D CB 0.222 40.468 40.800 -0.924 0.000 0.967 257 D HN 0.320 nan 8.370 nan 0.000 0.464 258 F N -0.258 119.571 119.950 -0.203 0.000 2.569 258 F HA 0.381 4.915 4.527 0.011 0.000 0.312 258 F C -0.329 175.305 175.800 -0.276 0.000 1.109 258 F CA -1.088 56.761 58.000 -0.252 0.000 0.919 258 F CB 2.011 40.912 39.000 -0.165 0.000 1.211 258 F HN -0.431 nan 8.300 nan 0.000 0.446 259 V N 3.533 123.359 119.914 -0.147 0.000 2.448 259 V HA 0.572 4.698 4.120 0.010 0.000 0.295 259 V C -0.777 175.205 176.094 -0.185 0.000 1.025 259 V CA -0.871 61.294 62.300 -0.225 0.000 0.859 259 V CB 1.977 33.582 31.823 -0.363 0.000 0.988 259 V HN 0.658 nan 8.190 nan 0.000 0.431 260 V N 4.819 124.597 119.914 -0.228 0.000 2.630 260 V HA 1.029 5.156 4.120 0.010 0.000 0.305 260 V C 0.374 176.124 176.094 -0.573 0.000 1.046 260 V CA 0.651 62.727 62.300 -0.373 0.000 0.934 260 V CB 1.540 33.177 31.823 -0.310 0.000 1.003 260 V HN 1.042 nan 8.190 nan 0.000 0.451 261 G N 2.983 111.098 108.800 -1.141 0.000 2.749 261 G HA2 0.623 4.589 3.960 0.010 0.000 0.300 261 G HA3 0.623 4.589 3.960 0.010 0.000 0.300 261 G C -0.994 173.265 174.900 -1.069 0.000 1.352 261 G CA 0.118 44.535 45.100 -1.138 0.000 0.789 261 G HN 0.927 nan 8.290 nan 0.000 0.509 262 T N -1.260 113.013 114.554 -0.467 0.000 2.896 262 T HA 0.542 4.898 4.350 0.010 0.000 0.297 262 T C -0.512 174.375 174.700 0.311 0.000 1.108 262 T CA -0.491 61.520 62.100 -0.148 0.000 1.004 262 T CB 1.166 69.957 68.868 -0.129 0.000 1.159 262 T HN 0.210 nan 8.240 nan 0.000 0.499 263 F N 1.725 121.771 119.950 0.160 0.000 2.765 263 F HA 0.214 4.747 4.527 0.011 0.000 0.302 263 F C 2.517 178.364 175.800 0.079 0.000 1.111 263 F CA 0.114 58.198 58.000 0.140 0.000 1.359 263 F CB -0.470 38.601 39.000 0.118 0.000 1.097 263 F HN 0.641 nan 8.300 nan 0.000 0.577 264 S N -1.640 114.193 115.700 0.223 0.000 2.548 264 S HA 0.098 4.574 4.470 0.010 0.000 0.215 264 S C 1.283 175.958 174.600 0.126 0.000 0.976 264 S CA -0.032 58.256 58.200 0.146 0.000 0.908 264 S CB 0.223 63.486 63.200 0.105 0.000 0.781 264 S HN 0.239 nan 8.310 nan 0.000 0.519 265 K N 1.218 121.698 120.400 0.132 0.000 3.946 265 K HA 0.361 4.687 4.320 0.010 0.000 0.173 265 K C 2.007 178.721 176.600 0.191 0.000 1.146 265 K CA 0.420 56.790 56.287 0.137 0.000 1.694 265 K CB -0.586 31.980 32.500 0.109 0.000 2.333 265 K HN 0.120 nan 8.250 nan 0.000 0.498 266 S N 1.389 117.283 115.700 0.323 0.000 2.387 266 S HA -0.134 4.342 4.470 0.010 0.000 0.230 266 S C 2.118 176.821 174.600 0.172 0.000 1.035 266 S CA 1.352 59.741 58.200 0.315 0.000 1.014 266 S CB -0.309 63.135 63.200 0.406 0.000 0.836 266 S HN 0.147 nan 8.310 nan 0.000 0.466 267 V N 0.466 120.464 119.914 0.140 0.000 2.427 267 V HA 0.041 4.167 4.120 0.010 0.000 0.248 267 V C 1.883 177.991 176.094 0.023 0.000 1.051 267 V CA 1.294 63.620 62.300 0.045 0.000 1.048 267 V CB -1.396 30.439 31.823 0.021 0.000 0.666 267 V HN 0.678 nan 8.190 nan 0.000 0.456 268 G N -0.548 108.291 108.800 0.066 0.000 2.142 268 G HA2 -0.238 3.728 3.960 0.010 0.000 0.225 268 G HA3 -0.238 3.728 3.960 0.010 0.000 0.225 268 G C 0.281 175.192 174.900 0.017 0.000 1.015 268 G CA 0.726 45.847 45.100 0.036 0.000 0.716 268 G HN 0.642 nan 8.290 nan 0.000 0.508 269 T N -2.340 112.249 114.554 0.058 0.000 2.352 269 T HA 0.748 5.104 4.350 0.010 0.000 0.186 269 T C -0.432 174.343 174.700 0.126 0.000 0.706 269 T CA 0.782 62.919 62.100 0.062 0.000 1.355 269 T CB 1.434 70.315 68.868 0.022 0.000 2.156 269 T HN 1.244 nan 8.240 nan 0.000 0.441 270 V N -0.188 119.837 119.914 0.184 0.000 3.049 270 V HA 0.811 4.937 4.120 0.010 0.000 0.309 270 V C -0.469 175.787 176.094 0.271 0.000 1.148 270 V CA 0.812 63.220 62.300 0.181 0.000 0.990 270 V CB 1.278 33.162 31.823 0.102 0.000 1.039 270 V HN 1.541 nan 8.190 nan 0.000 0.430 271 G N 2.764 111.639 108.800 0.124 0.000 2.339 271 G HA2 0.524 4.490 3.960 0.010 0.000 0.381 271 G HA3 0.524 4.490 3.960 0.010 0.000 0.381 271 G C -0.519 174.185 174.900 -0.326 0.000 1.400 271 G CA 0.000 45.050 45.100 -0.084 0.000 1.002 271 G HN 1.595 nan 8.290 nan 0.000 0.633 272 G N -1.302 107.284 108.800 -0.357 0.000 2.658 272 G HA2 1.167 5.133 3.960 0.010 0.000 0.292 272 G HA3 1.167 5.133 3.960 0.010 0.000 0.292 272 G C -0.915 173.891 174.900 -0.157 0.000 1.320 272 G CA -0.063 44.847 45.100 -0.317 0.000 0.933 272 G HN 1.984 nan 8.290 nan 0.000 0.476 273 F N -1.918 117.945 119.950 -0.146 0.000 2.693 273 F HA 0.768 5.301 4.527 0.009 0.000 0.309 273 F C -1.477 174.361 175.800 0.064 0.000 1.129 273 F CA -1.465 56.565 58.000 0.051 0.000 0.948 273 F CB 1.493 40.499 39.000 0.011 0.000 1.315 273 F HN 0.474 nan 8.300 nan 0.000 0.447 274 V N 2.418 122.606 119.914 0.456 0.000 2.709 274 V HA 0.774 4.900 4.120 0.010 0.000 0.308 274 V C -0.613 175.731 176.094 0.417 0.000 1.062 274 V CA -0.627 61.880 62.300 0.344 0.000 0.901 274 V CB 1.643 33.690 31.823 0.374 0.000 1.003 274 V HN 1.047 nan 8.190 nan 0.000 0.425 275 V N 1.158 121.138 119.914 0.111 0.000 2.864 275 V HA 1.033 5.159 4.120 0.010 0.000 0.314 275 V C -0.347 175.486 176.094 -0.435 0.000 1.073 275 V CA -0.469 61.765 62.300 -0.111 0.000 0.956 275 V CB 1.911 33.679 31.823 -0.092 0.000 1.023 275 V HN 0.982 nan 8.190 nan 0.000 0.435 276 S N 1.130 116.480 115.700 -0.583 0.000 2.565 276 S HA 0.452 4.928 4.470 0.010 0.000 0.274 276 S C -0.445 173.968 174.600 -0.311 0.000 1.144 276 S CA -0.596 57.246 58.200 -0.598 0.000 0.849 276 S CB 1.911 64.479 63.200 -1.052 0.000 1.103 276 S HN 0.859 nan 8.310 nan 0.000 0.455 277 N N 1.496 120.076 118.700 -0.202 0.000 2.280 277 N HA 0.055 4.801 4.740 0.010 0.000 0.192 277 N C -0.157 175.331 175.510 -0.037 0.000 1.109 277 N CA -0.030 52.969 53.050 -0.085 0.000 0.855 277 N CB -0.091 38.350 38.487 -0.077 0.000 0.974 277 N HN 0.653 nan 8.380 nan 0.000 0.482 278 H N 3.073 122.076 119.070 -0.113 0.000 2.964 278 H HA 0.042 4.605 4.556 0.011 0.000 0.328 278 H C -1.325 174.056 175.328 0.089 0.000 1.030 278 H CA -0.716 55.326 56.048 -0.010 0.000 1.445 278 H CB 1.465 31.255 29.762 0.046 0.000 1.449 278 H HN 0.023 nan 8.280 nan 0.000 0.581 279 P HA -0.078 nan 4.420 nan 0.000 0.222 279 P C 0.387 177.827 177.300 0.233 0.000 1.147 279 P CA 1.276 64.422 63.100 0.078 0.000 0.790 279 P CB 0.338 32.012 31.700 -0.042 0.000 0.780 280 K N -1.939 118.751 120.400 0.483 0.000 2.387 280 K HA 0.097 4.423 4.320 0.010 0.000 0.198 280 K C 1.476 178.229 176.600 0.255 0.000 1.022 280 K CA -0.292 56.184 56.287 0.314 0.000 1.128 280 K CB -0.338 32.333 32.500 0.284 0.000 0.853 280 K HN -0.035 nan 8.250 nan 0.000 0.523 281 F N 3.031 123.095 119.950 0.190 0.000 2.120 281 F HA -0.205 4.330 4.527 0.014 0.000 0.300 281 F C 1.776 177.590 175.800 0.024 0.000 1.095 281 F CA 1.698 59.763 58.000 0.109 0.000 1.249 281 F CB 0.160 39.261 39.000 0.169 0.000 0.995 281 F HN 0.025 nan 8.300 nan 0.000 0.480 282 E N 0.188 120.348 120.200 -0.067 0.000 2.409 282 E HA -0.121 4.235 4.350 0.010 0.000 0.198 282 E C 2.260 178.708 176.600 -0.253 0.000 1.024 282 E CA 0.740 56.998 56.400 -0.237 0.000 0.861 282 E CB -0.423 29.246 29.700 -0.053 0.000 0.788 282 E HN 0.514 nan 8.360 nan 0.000 0.521 283 A N 1.093 123.817 122.820 -0.160 0.000 2.070 283 A HA -0.096 4.230 4.320 0.010 0.000 0.220 283 A C 2.466 179.926 177.584 -0.206 0.000 1.159 283 A CA 0.637 52.591 52.037 -0.138 0.000 0.656 283 A CB -0.449 18.516 19.000 -0.060 0.000 0.800 283 A HN 0.106 nan 8.150 nan 0.000 0.453 284 V N 0.280 120.002 119.914 -0.320 0.000 2.453 284 V HA -0.333 3.793 4.120 0.010 0.000 0.252 284 V C 2.560 178.430 176.094 -0.373 0.000 1.068 284 V CA 2.296 64.388 62.300 -0.347 0.000 1.070 284 V CB -0.853 30.673 31.823 -0.496 0.000 0.664 284 V HN 0.589 nan 8.190 nan 0.000 0.461 285 R N -0.346 119.858 120.500 -0.493 0.000 2.127 285 R HA -0.130 4.216 4.340 0.010 0.000 0.238 285 R C 2.134 178.316 176.300 -0.195 0.000 1.134 285 R CA 1.321 57.097 56.100 -0.541 0.000 0.975 285 R CB -0.396 29.612 30.300 -0.487 0.000 0.865 285 R HN 0.450 nan 8.270 nan 0.000 0.447 286 L N -0.654 120.477 121.223 -0.152 0.000 2.395 286 L HA 0.005 4.351 4.340 0.010 0.000 0.218 286 L C 2.086 178.923 176.870 -0.056 0.000 1.130 286 L CA 0.737 55.528 54.840 -0.082 0.000 0.826 286 L CB -0.060 41.959 42.059 -0.068 0.000 0.941 286 L HN 0.197 nan 8.230 nan 0.000 0.451 287 A N -2.071 120.712 122.820 -0.063 0.000 2.287 287 A HA 0.064 4.391 4.320 0.010 0.000 0.214 287 A C 0.785 178.379 177.584 0.016 0.000 1.228 287 A CA -0.211 51.813 52.037 -0.021 0.000 0.939 287 A CB -0.067 18.911 19.000 -0.036 0.000 0.992 287 A HN 0.342 nan 8.150 nan 0.000 0.502 288 C N 1.773 121.077 119.300 0.007 0.000 2.322 288 C HA 0.442 4.908 4.460 0.010 0.000 0.343 288 C C 1.812 176.902 174.990 0.166 0.000 1.190 288 C CA -0.478 58.588 59.018 0.080 0.000 1.704 288 C CB -1.265 26.521 27.740 0.075 0.000 2.293 288 C HN 0.656 nan 8.230 nan 0.000 0.523 289 R N 3.816 124.438 120.500 0.204 0.000 2.081 289 R HA -0.070 4.276 4.340 0.010 0.000 0.235 289 R C -0.846 175.653 176.300 0.331 0.000 1.131 289 R CA 1.734 58.039 56.100 0.342 0.000 0.960 289 R CB -0.867 29.616 30.300 0.306 0.000 0.856 289 R HN 0.596 nan 8.270 nan 0.000 0.436 290 P HA -0.119 nan 4.420 nan 0.000 0.233 290 P C 0.393 177.881 177.300 0.313 0.000 1.167 290 P CA 0.875 64.146 63.100 0.285 0.000 0.770 290 P CB 0.020 31.879 31.700 0.264 0.000 0.837 291 Y N -0.020 120.350 120.300 0.118 0.000 2.269 291 Y HA 0.001 4.555 4.550 0.007 0.000 0.294 291 Y C 1.957 177.747 175.900 -0.184 0.000 1.120 291 Y CA 1.265 59.261 58.100 -0.173 0.000 1.159 291 Y CB -0.543 37.669 38.460 -0.413 0.000 1.024 291 Y HN -0.216 nan 8.280 nan 0.000 0.532 292 I N -1.134 119.344 120.570 -0.153 0.000 2.233 292 I HA -0.215 3.962 4.170 0.010 0.000 0.243 292 I C 0.516 176.325 176.117 -0.512 0.000 1.093 292 I CA 1.033 62.058 61.300 -0.459 0.000 1.380 292 I CB -0.195 37.385 38.000 -0.701 0.000 1.067 292 I HN 0.020 nan 8.210 nan 0.000 0.413 293 F N 0.546 120.465 119.950 -0.051 0.000 2.986 293 F HA 0.312 4.837 4.527 -0.003 0.000 0.297 293 F C 0.450 176.225 175.800 -0.042 0.000 1.210 293 F CA 0.020 57.996 58.000 -0.039 0.000 1.346 293 F CB 0.194 39.189 39.000 -0.009 0.000 1.007 293 F HN -0.187 nan 8.300 nan 0.000 0.512 294 T N -0.176 114.388 114.554 0.016 0.000 2.889 294 T HA 0.723 5.080 4.350 0.010 0.000 0.315 294 T C -0.825 173.821 174.700 -0.089 0.000 1.291 294 T CA -0.651 61.446 62.100 -0.006 0.000 1.028 294 T CB 1.124 70.003 68.868 0.019 0.000 1.235 294 T HN 0.144 nan 8.240 nan 0.000 0.491 295 A N 2.559 125.339 122.820 -0.068 0.000 2.445 295 A HA 0.583 4.909 4.320 0.010 0.000 0.242 295 A C 0.926 178.430 177.584 -0.132 0.000 1.075 295 A CA 0.164 52.139 52.037 -0.103 0.000 0.777 295 A CB -0.226 18.734 19.000 -0.067 0.000 1.013 295 A HN 1.287 nan 8.150 nan 0.000 0.493 296 S N 2.127 117.708 115.700 -0.197 0.000 2.596 296 S HA 0.441 4.917 4.470 0.010 0.000 0.260 296 S C 0.182 174.751 174.600 -0.051 0.000 1.336 296 S CA -0.546 57.545 58.200 -0.181 0.000 0.993 296 S CB 0.033 63.002 63.200 -0.386 0.000 0.923 296 S HN 0.552 nan 8.310 nan 0.000 0.567 297 L N 1.544 122.816 121.223 0.082 0.000 2.452 297 L HA 0.337 4.683 4.340 0.010 0.000 0.267 297 L C -2.102 174.804 176.870 0.060 0.000 1.188 297 L CA -2.054 52.834 54.840 0.081 0.000 0.821 297 L CB -0.048 42.074 42.059 0.104 0.000 1.102 297 L HN 0.487 nan 8.230 nan 0.000 0.470 298 P HA 0.035 nan 4.420 nan 0.000 0.267 298 P C -2.068 175.177 177.300 -0.093 0.000 1.200 298 P CA -0.948 62.127 63.100 -0.041 0.000 0.772 298 P CB 0.124 31.818 31.700 -0.011 0.000 0.855 299 P HA -0.266 nan 4.420 nan 0.000 0.216 299 P C 1.567 178.814 177.300 -0.088 0.000 1.154 299 P CA 2.114 65.147 63.100 -0.112 0.000 0.865 299 P CB -0.365 31.401 31.700 0.110 0.000 0.789 300 S N -1.526 114.163 115.700 -0.018 0.000 2.399 300 S HA -0.114 4.362 4.470 0.010 0.000 0.231 300 S C 1.985 176.553 174.600 -0.054 0.000 1.022 300 S CA 1.398 59.588 58.200 -0.017 0.000 0.983 300 S CB -1.645 61.558 63.200 0.006 0.000 0.803 300 S HN -0.035 nan 8.310 nan 0.000 0.480 301 V N 2.512 122.393 119.914 -0.056 0.000 2.307 301 V HA -0.125 4.001 4.120 0.010 0.000 0.245 301 V C 2.833 178.872 176.094 -0.091 0.000 1.045 301 V CA 1.637 63.911 62.300 -0.043 0.000 1.024 301 V CB -0.783 31.047 31.823 0.011 0.000 0.651 301 V HN 0.652 nan 8.190 nan 0.000 0.449 302 V N -1.090 118.731 119.914 -0.156 0.000 2.667 302 V HA -0.023 4.103 4.120 0.010 0.000 0.252 302 V C 2.420 178.379 176.094 -0.226 0.000 1.065 302 V CA 1.586 63.754 62.300 -0.221 0.000 1.083 302 V CB -1.252 30.333 31.823 -0.396 0.000 0.692 302 V HN 0.369 nan 8.190 nan 0.000 0.468 303 A N 2.171 124.883 122.820 -0.179 0.000 1.873 303 A HA -0.139 4.187 4.320 0.010 0.000 0.215 303 A C 2.545 180.058 177.584 -0.118 0.000 1.186 303 A CA 2.663 54.627 52.037 -0.122 0.000 0.616 303 A CB -1.327 17.640 19.000 -0.056 0.000 0.823 303 A HN 0.733 nan 8.150 nan 0.000 0.442 304 T N -1.680 112.805 114.554 -0.115 0.000 2.746 304 T HA -0.017 4.340 4.350 0.010 0.000 0.267 304 T C 1.959 176.551 174.700 -0.180 0.000 1.039 304 T CA 1.821 63.851 62.100 -0.117 0.000 1.142 304 T CB -0.687 68.122 68.868 -0.097 0.000 0.866 304 T HN 0.572 nan 8.240 nan 0.000 0.444 305 A N 1.711 124.365 122.820 -0.278 0.000 1.877 305 A HA -0.045 4.281 4.320 0.010 0.000 0.216 305 A C 2.666 180.007 177.584 -0.405 0.000 1.186 305 A CA 2.203 53.943 52.037 -0.495 0.000 0.620 305 A CB -1.576 16.825 19.000 -0.999 0.000 0.822 305 A HN 0.550 nan 8.150 nan 0.000 0.443 306 T N -0.109 114.268 114.554 -0.296 0.000 2.652 306 T HA -0.150 4.206 4.350 0.010 0.000 0.267 306 T C 2.028 176.647 174.700 -0.136 0.000 1.039 306 T CA 2.111 64.093 62.100 -0.198 0.000 1.153 306 T CB -0.629 68.152 68.868 -0.144 0.000 0.863 306 T HN 0.565 nan 8.240 nan 0.000 0.428 307 T N 1.284 115.771 114.554 -0.112 0.000 2.746 307 T HA -0.099 4.257 4.350 0.010 0.000 0.267 307 T C 2.334 176.995 174.700 -0.066 0.000 1.039 307 T CA 1.450 63.511 62.100 -0.067 0.000 1.142 307 T CB -0.465 68.374 68.868 -0.050 0.000 0.866 307 T HN 0.357 nan 8.240 nan 0.000 0.444 308 S N 0.625 116.266 115.700 -0.098 0.000 2.356 308 S HA -0.054 4.422 4.470 0.010 0.000 0.223 308 S C 2.066 176.622 174.600 -0.073 0.000 1.032 308 S CA 0.960 59.113 58.200 -0.079 0.000 1.005 308 S CB -0.522 62.617 63.200 -0.101 0.000 0.867 308 S HN 0.442 nan 8.310 nan 0.000 0.449 309 I N 1.177 121.660 120.570 -0.144 0.000 2.163 309 I HA -0.227 3.949 4.170 0.010 0.000 0.243 309 I C 2.847 178.985 176.117 0.034 0.000 1.085 309 I CA 1.466 62.677 61.300 -0.149 0.000 1.347 309 I CB -0.326 37.522 38.000 -0.253 0.000 1.044 309 I HN 0.267 nan 8.210 nan 0.000 0.408 310 R N 0.630 121.136 120.500 0.010 0.000 2.092 310 R HA -0.137 4.209 4.340 0.010 0.000 0.231 310 R C 2.293 178.620 176.300 0.045 0.000 1.119 310 R CA 1.158 57.285 56.100 0.044 0.000 0.970 310 R CB -0.227 30.079 30.300 0.010 0.000 0.864 310 R HN 0.376 nan 8.270 nan 0.000 0.440 311 K N 0.655 121.070 120.400 0.025 0.000 2.097 311 K HA -0.074 4.252 4.320 0.010 0.000 0.205 311 K C 2.074 178.696 176.600 0.037 0.000 1.050 311 K CA 0.941 57.240 56.287 0.020 0.000 0.938 311 K CB -0.103 32.405 32.500 0.013 0.000 0.718 311 K HN 0.158 nan 8.250 nan 0.000 0.442 312 L N 0.704 121.982 121.223 0.092 0.000 2.191 312 L HA -0.154 4.192 4.340 0.010 0.000 0.212 312 L C 2.355 179.323 176.870 0.164 0.000 1.103 312 L CA 0.906 55.848 54.840 0.169 0.000 0.769 312 L CB -0.339 41.869 42.059 0.248 0.000 0.908 312 L HN 0.261 nan 8.230 nan 0.000 0.438 313 M N -0.831 118.840 119.600 0.118 0.000 2.267 313 M HA -0.136 4.350 4.480 0.010 0.000 0.263 313 M C 1.394 177.583 176.300 -0.184 0.000 1.063 313 M CA 1.979 57.216 55.300 -0.105 0.000 1.090 313 M CB -0.405 32.139 32.600 -0.095 0.000 1.392 313 M HN 0.385 nan 8.290 nan 0.000 0.422 314 T N -3.729 110.712 114.554 -0.188 0.000 3.393 314 T HA 0.515 4.871 4.350 0.010 0.000 0.298 314 T C 0.315 174.753 174.700 -0.436 0.000 1.004 314 T CA -0.328 61.553 62.100 -0.366 0.000 0.956 314 T CB 0.171 68.972 68.868 -0.111 0.000 1.182 314 T HN 0.180 nan 8.240 nan 0.000 0.497 315 A N 1.369 124.006 122.820 -0.305 0.000 3.118 315 A HA 0.320 4.646 4.320 0.010 0.000 0.256 315 A C 1.336 178.860 177.584 -0.100 0.000 1.667 315 A CA -0.476 51.486 52.037 -0.125 0.000 1.338 315 A CB -0.756 18.237 19.000 -0.010 0.000 1.127 315 A HN 0.612 nan 8.150 nan 0.000 0.634 316 H N 0.121 119.226 119.070 0.059 0.000 2.389 316 H HA -0.132 4.430 4.556 0.010 0.000 0.299 316 H C 1.887 177.252 175.328 0.062 0.000 1.081 316 H CA 1.769 57.852 56.048 0.060 0.000 1.345 316 H CB 0.036 29.820 29.762 0.037 0.000 1.393 316 H HN 0.861 nan 8.280 nan 0.000 0.520 317 E N 1.608 121.903 120.200 0.159 0.000 2.058 317 E HA -0.174 4.182 4.350 0.010 0.000 0.194 317 E C 1.914 178.568 176.600 0.089 0.000 0.997 317 E CA 1.096 57.560 56.400 0.107 0.000 0.801 317 E CB 0.158 29.904 29.700 0.078 0.000 0.746 317 E HN 0.345 nan 8.360 nan 0.000 0.450 318 K N 0.210 120.653 120.400 0.073 0.000 2.026 318 K HA -0.185 4.141 4.320 0.010 0.000 0.208 318 K C 2.440 179.077 176.600 0.061 0.000 1.048 318 K CA 1.489 57.808 56.287 0.054 0.000 0.929 318 K CB -0.206 32.322 32.500 0.045 0.000 0.713 318 K HN 0.042 nan 8.250 nan 0.000 0.439 319 R N 1.144 121.710 120.500 0.111 0.000 2.083 319 R HA -0.162 4.184 4.340 0.010 0.000 0.237 319 R C 1.888 178.323 176.300 0.225 0.000 1.137 319 R CA 1.541 57.747 56.100 0.177 0.000 0.951 319 R CB 0.055 30.509 30.300 0.256 0.000 0.851 319 R HN 0.116 nan 8.270 nan 0.000 0.434 320 E N 0.392 120.707 120.200 0.191 0.000 2.077 320 E HA -0.184 4.172 4.350 0.010 0.000 0.193 320 E C 2.101 178.786 176.600 0.142 0.000 0.989 320 E CA 1.071 57.577 56.400 0.176 0.000 0.800 320 E CB -0.188 29.584 29.700 0.121 0.000 0.746 320 E HN 0.381 nan 8.360 nan 0.000 0.452 321 R N 0.241 120.796 120.500 0.092 0.000 2.092 321 R HA -0.105 4.241 4.340 0.010 0.000 0.231 321 R C 2.453 178.774 176.300 0.035 0.000 1.119 321 R CA 0.673 56.811 56.100 0.064 0.000 0.970 321 R CB -0.402 29.927 30.300 0.048 0.000 0.864 321 R HN 0.090 nan 8.270 nan 0.000 0.440 322 L N -0.072 121.133 121.223 -0.030 0.000 1.989 322 L HA -0.167 4.179 4.340 0.010 0.000 0.211 322 L C 1.673 178.426 176.870 -0.195 0.000 1.071 322 L CA 1.839 56.566 54.840 -0.188 0.000 0.749 322 L CB -0.634 41.166 42.059 -0.432 0.000 0.890 322 L HN 0.180 nan 8.230 nan 0.000 0.431 323 W N -0.884 120.380 121.300 -0.060 0.000 2.388 323 W HA -0.134 4.532 4.660 0.010 0.000 0.294 323 W C 3.084 179.588 176.519 -0.026 0.000 1.212 323 W CA 1.388 58.701 57.345 -0.053 0.000 1.271 323 W CB -0.615 28.809 29.460 -0.059 0.000 1.126 323 W HN 0.242 nan 8.180 nan 0.000 0.535 324 S N 0.614 116.437 115.700 0.205 0.000 2.359 324 S HA -0.232 4.245 4.470 0.010 0.000 0.224 324 S C 1.777 176.432 174.600 0.091 0.000 1.035 324 S CA 1.961 60.237 58.200 0.126 0.000 1.018 324 S CB -0.519 62.736 63.200 0.092 0.000 0.876 324 S HN 0.208 nan 8.310 nan 0.000 0.448 325 N N 1.809 120.548 118.700 0.065 0.000 2.120 325 N HA -0.005 4.741 4.740 0.010 0.000 0.188 325 N C 1.934 177.463 175.510 0.031 0.000 1.024 325 N CA 1.437 54.511 53.050 0.040 0.000 0.852 325 N CB -1.013 37.500 38.487 0.045 0.000 1.003 325 N HN 0.525 nan 8.380 nan 0.000 0.424 326 A N 1.573 124.408 122.820 0.025 0.000 1.877 326 A HA -0.113 4.213 4.320 0.010 0.000 0.216 326 A C 2.255 179.908 177.584 0.115 0.000 1.186 326 A CA 1.242 53.303 52.037 0.040 0.000 0.620 326 A CB -0.446 18.530 19.000 -0.040 0.000 0.822 326 A HN 0.238 nan 8.150 nan 0.000 0.443 327 R N -0.584 120.001 120.500 0.141 0.000 2.081 327 R HA -0.086 4.260 4.340 0.010 0.000 0.235 327 R C 2.468 178.835 176.300 0.111 0.000 1.131 327 R CA 1.205 57.383 56.100 0.129 0.000 0.960 327 R CB -0.463 29.906 30.300 0.115 0.000 0.856 327 R HN 0.523 nan 8.270 nan 0.000 0.436 328 A N 1.125 123.994 122.820 0.081 0.000 1.898 328 A HA -0.144 4.182 4.320 0.010 0.000 0.216 328 A C 2.076 179.685 177.584 0.041 0.000 1.181 328 A CA 0.999 53.070 52.037 0.057 0.000 0.620 328 A CB -0.395 18.629 19.000 0.040 0.000 0.819 328 A HN 0.223 nan 8.150 nan 0.000 0.442 329 L N -1.028 120.211 121.223 0.026 0.000 2.027 329 L HA -0.138 4.208 4.340 0.010 0.000 0.206 329 L C 2.434 179.293 176.870 -0.018 0.000 1.074 329 L CA 2.500 57.322 54.840 -0.031 0.000 0.745 329 L CB -0.755 41.264 42.059 -0.067 0.000 0.898 329 L HN 0.612 nan 8.230 nan 0.000 0.433 330 H N -0.512 118.538 119.070 -0.033 0.000 2.290 330 H HA -0.128 4.434 4.556 0.010 0.000 0.298 330 H C 1.913 177.243 175.328 0.004 0.000 1.087 330 H CA 1.902 57.943 56.048 -0.011 0.000 1.291 330 H CB -0.322 29.463 29.762 0.038 0.000 1.369 330 H HN 0.469 nan 8.280 nan 0.000 0.492 331 G N -0.550 108.381 108.800 0.218 0.000 2.418 331 G HA2 -0.226 3.740 3.960 0.010 0.000 0.217 331 G HA3 -0.226 3.740 3.960 0.010 0.000 0.217 331 G C 1.973 176.913 174.900 0.066 0.000 1.158 331 G CA 0.786 45.978 45.100 0.152 0.000 0.771 331 G HN 0.552 nan 8.290 nan 0.000 0.545 332 G N 0.778 109.601 108.800 0.038 0.000 2.404 332 G HA2 -0.108 3.858 3.960 0.010 0.000 0.215 332 G HA3 -0.108 3.858 3.960 0.010 0.000 0.215 332 G C 1.802 176.716 174.900 0.023 0.000 1.174 332 G CA 0.646 45.761 45.100 0.025 0.000 0.780 332 G HN 0.409 nan 8.290 nan 0.000 0.537 333 L N 0.033 121.231 121.223 -0.042 0.000 2.056 333 L HA -0.010 4.336 4.340 0.010 0.000 0.207 333 L C 2.815 179.748 176.870 0.103 0.000 1.078 333 L CA 1.370 56.208 54.840 -0.004 0.000 0.749 333 L CB -0.315 41.563 42.059 -0.301 0.000 0.901 333 L HN 0.217 nan 8.230 nan 0.000 0.433 334 K N 0.468 120.857 120.400 -0.017 0.000 2.057 334 K HA -0.180 4.147 4.320 0.010 0.000 0.207 334 K C 2.142 178.762 176.600 0.034 0.000 1.049 334 K CA 1.319 57.607 56.287 0.001 0.000 0.931 334 K CB -0.071 32.412 32.500 -0.028 0.000 0.714 334 K HN 0.257 nan 8.250 nan 0.000 0.440 335 A N 0.980 123.822 122.820 0.038 0.000 1.972 335 A HA -0.159 4.167 4.320 0.010 0.000 0.219 335 A C 2.013 179.606 177.584 0.015 0.000 1.169 335 A CA 1.611 53.666 52.037 0.031 0.000 0.635 335 A CB -0.434 18.588 19.000 0.036 0.000 0.810 335 A HN 0.363 nan 8.150 nan 0.000 0.446 336 M N -1.712 117.904 119.600 0.028 0.000 2.476 336 M HA 0.101 4.587 4.480 0.010 0.000 0.262 336 M C 1.402 177.613 176.300 -0.148 0.000 1.079 336 M CA 1.056 56.340 55.300 -0.027 0.000 1.104 336 M CB 0.125 32.750 32.600 0.043 0.000 1.409 336 M HN 0.660 nan 8.290 nan 0.000 0.467 337 G N -0.168 108.568 108.800 -0.108 0.000 2.148 337 G HA2 -0.203 3.763 3.960 0.010 0.000 0.203 337 G HA3 -0.203 3.763 3.960 0.010 0.000 0.203 337 G C -0.149 174.644 174.900 -0.178 0.000 0.993 337 G CA -0.784 44.233 45.100 -0.139 0.000 0.661 337 G HN 0.284 nan 8.290 nan 0.000 0.518 338 F N 1.202 121.146 119.950 -0.010 0.000 2.471 338 F HA 0.458 4.991 4.527 0.010 0.000 0.353 338 F C 1.304 177.091 175.800 -0.022 0.000 1.113 338 F CA -0.253 57.741 58.000 -0.009 0.000 1.262 338 F CB 0.682 39.659 39.000 -0.038 0.000 1.146 338 F HN 0.090 nan 8.300 nan 0.000 0.578 339 R N 4.668 125.290 120.500 0.204 0.000 2.248 339 R HA 0.419 4.765 4.340 0.010 0.000 0.328 339 R C -1.138 175.221 176.300 0.099 0.000 1.067 339 R CA -0.282 55.890 56.100 0.119 0.000 0.924 339 R CB 0.144 30.508 30.300 0.107 0.000 1.013 339 R HN 0.700 nan 8.270 nan 0.000 0.454 340 L N 2.881 124.131 121.223 0.045 0.000 2.352 340 L HA 0.381 4.727 4.340 0.010 0.000 0.269 340 L C 1.674 178.580 176.870 0.060 0.000 1.034 340 L CA -0.646 54.196 54.840 0.003 0.000 0.806 340 L CB 1.617 43.591 42.059 -0.141 0.000 1.244 340 L HN 0.861 nan 8.230 nan 0.000 0.447 341 G N -0.026 108.820 108.800 0.078 0.000 2.509 341 G HA2 -0.061 3.905 3.960 0.010 0.000 0.218 341 G HA3 -0.061 3.905 3.960 0.010 0.000 0.218 341 G C 0.493 175.484 174.900 0.151 0.000 1.124 341 G CA 0.770 45.936 45.100 0.110 0.000 0.776 341 G HN 0.630 nan 8.290 nan 0.000 0.547 342 T N -3.301 111.375 114.554 0.203 0.000 2.912 342 T HA 0.517 4.873 4.350 0.010 0.000 0.299 342 T C 0.319 175.203 174.700 0.307 0.000 1.052 342 T CA -0.736 61.516 62.100 0.253 0.000 0.996 342 T CB 2.583 71.623 68.868 0.288 0.000 1.070 342 T HN -0.135 nan 8.240 nan 0.000 0.465 343 E N 1.546 121.874 120.200 0.213 0.000 2.152 343 E HA 0.039 4.395 4.350 0.010 0.000 0.192 343 E C 1.197 177.932 176.600 0.226 0.000 0.983 343 E CA 1.242 57.762 56.400 0.199 0.000 0.818 343 E CB 0.026 29.800 29.700 0.123 0.000 0.758 343 E HN 0.913 nan 8.360 nan 0.000 0.467 344 T N -2.585 112.029 114.554 0.100 0.000 2.924 344 T HA 0.290 4.646 4.350 0.010 0.000 0.291 344 T C -0.003 174.466 174.700 -0.384 0.000 1.045 344 T CA -0.937 61.107 62.100 -0.094 0.000 1.015 344 T CB 1.915 70.764 68.868 -0.033 0.000 1.103 344 T HN 0.039 nan 8.240 nan 0.000 0.496 345 C N 2.724 121.685 119.300 -0.564 0.000 2.459 345 C HA 0.344 4.810 4.460 0.010 0.000 0.358 345 C C 0.486 175.490 174.990 0.023 0.000 1.162 345 C CA -0.263 58.483 59.018 -0.452 0.000 1.559 345 C CB -2.243 25.342 27.740 -0.258 0.000 2.132 345 C HN 0.833 nan 8.230 nan 0.000 0.536 346 D N 2.245 122.726 120.400 0.135 0.000 2.398 346 D HA 0.140 4.786 4.640 0.010 0.000 0.210 346 D C 0.839 177.480 176.300 0.568 0.000 1.094 346 D CA 0.671 54.844 54.000 0.287 0.000 0.839 346 D CB 0.557 41.479 40.800 0.204 0.000 0.963 346 D HN 0.724 nan 8.370 nan 0.000 0.506 347 S N -1.210 114.783 115.700 0.488 0.000 2.724 347 S HA 0.607 5.083 4.470 0.010 0.000 0.278 347 S C -0.025 174.610 174.600 0.059 0.000 1.190 347 S CA -0.334 58.128 58.200 0.437 0.000 0.860 347 S CB 1.283 64.716 63.200 0.388 0.000 1.206 347 S HN -0.133 nan 8.310 nan 0.000 0.507 348 A N -0.074 122.726 122.820 -0.034 0.000 2.337 348 A HA 0.545 4.871 4.320 0.010 0.000 0.227 348 A C 0.243 177.937 177.584 0.182 0.000 1.259 348 A CA -0.170 51.799 52.037 -0.113 0.000 0.870 348 A CB -0.828 17.932 19.000 -0.400 0.000 0.927 348 A HN 0.630 nan 8.150 nan 0.000 0.497 349 I N 0.722 121.423 120.570 0.217 0.000 2.354 349 I HA 0.309 4.485 4.170 0.010 0.000 0.292 349 I C -0.962 175.268 176.117 0.188 0.000 0.989 349 I CA -0.637 60.805 61.300 0.238 0.000 1.188 349 I CB 2.095 40.231 38.000 0.228 0.000 1.342 349 I HN -0.147 nan 8.210 nan 0.000 0.457 350 V N 6.118 126.120 119.914 0.147 0.000 2.350 350 V HA 0.576 4.702 4.120 0.010 0.000 0.285 350 V C 0.213 176.336 176.094 0.048 0.000 1.014 350 V CA -0.588 61.775 62.300 0.105 0.000 0.831 350 V CB 1.409 33.251 31.823 0.031 0.000 1.000 350 V HN 0.803 nan 8.190 nan 0.000 0.433 351 A N 5.178 128.033 122.820 0.059 0.000 2.260 351 A HA 0.768 5.094 4.320 0.010 0.000 0.314 351 A C -0.454 177.134 177.584 0.007 0.000 1.257 351 A CA -0.447 51.619 52.037 0.047 0.000 0.871 351 A CB 1.023 20.070 19.000 0.078 0.000 1.166 351 A HN 0.635 nan 8.150 nan 0.000 0.522 352 V N 4.584 124.495 119.914 -0.006 0.000 2.383 352 V HA 0.281 4.407 4.120 0.010 0.000 0.275 352 V C 0.202 176.345 176.094 0.080 0.000 1.036 352 V CA 0.064 62.361 62.300 -0.006 0.000 0.889 352 V CB 1.018 32.781 31.823 -0.100 0.000 0.985 352 V HN 0.926 nan 8.190 nan 0.000 0.459 353 M N 6.506 126.173 119.600 0.112 0.000 2.157 353 M HA 0.539 5.025 4.480 0.010 0.000 0.354 353 M C -0.791 175.616 176.300 0.179 0.000 1.170 353 M CA -0.090 55.291 55.300 0.134 0.000 1.060 353 M CB 1.176 33.842 32.600 0.110 0.000 1.615 353 M HN 0.422 nan 8.290 nan 0.000 0.460 354 L N 1.758 123.107 121.223 0.210 0.000 2.313 354 L HA 0.404 4.750 4.340 0.010 0.000 0.268 354 L C 1.095 178.102 176.870 0.228 0.000 1.010 354 L CA -0.613 54.349 54.840 0.203 0.000 0.814 354 L CB 1.578 43.743 42.059 0.178 0.000 1.304 354 L HN 0.709 nan 8.230 nan 0.000 0.441 355 E N 0.073 120.345 120.200 0.119 0.000 2.158 355 E HA -0.075 4.281 4.350 0.010 0.000 0.191 355 E C -0.802 175.770 176.600 -0.048 0.000 0.982 355 E CA 0.829 57.282 56.400 0.089 0.000 0.823 355 E CB 0.311 30.031 29.700 0.034 0.000 0.766 355 E HN 0.712 nan 8.360 nan 0.000 0.468 356 D N -2.441 117.742 120.400 -0.362 0.000 2.643 356 D HA -0.013 4.633 4.640 0.010 0.000 0.283 356 D C 0.240 175.882 176.300 -1.096 0.000 1.242 356 D CA -0.687 52.698 54.000 -1.026 0.000 0.863 356 D CB 0.481 40.986 40.800 -0.492 0.000 1.382 356 D HN -0.259 nan 8.370 nan 0.000 0.444 357 Q N -0.497 118.590 119.800 -1.189 0.000 2.124 357 Q HA -0.212 4.134 4.340 0.010 0.000 0.202 357 Q C 1.516 177.379 176.000 -0.228 0.000 0.977 357 Q CA 1.659 57.168 55.803 -0.490 0.000 0.850 357 Q CB 0.111 28.717 28.738 -0.220 0.000 0.901 357 Q HN 0.661 nan 8.270 nan 0.000 0.429 358 E N 0.066 120.136 120.200 -0.217 0.000 2.051 358 E HA -0.270 4.086 4.350 0.010 0.000 0.192 358 E C 2.002 178.558 176.600 -0.074 0.000 0.991 358 E CA 1.206 57.539 56.400 -0.113 0.000 0.799 358 E CB -0.013 29.627 29.700 -0.099 0.000 0.748 358 E HN 0.384 nan 8.360 nan 0.000 0.449 359 Q N -0.188 119.556 119.800 -0.094 0.000 2.084 359 Q HA -0.186 4.160 4.340 0.010 0.000 0.202 359 Q C 2.030 178.042 176.000 0.020 0.000 0.978 359 Q CA 1.454 57.241 55.803 -0.027 0.000 0.844 359 Q CB -0.141 28.582 28.738 -0.024 0.000 0.898 359 Q HN 0.347 nan 8.270 nan 0.000 0.426 360 A N 0.656 123.480 122.820 0.008 0.000 1.858 360 A HA -0.138 4.188 4.320 0.010 0.000 0.216 360 A C 2.266 179.901 177.584 0.086 0.000 1.190 360 A CA 1.733 53.812 52.037 0.069 0.000 0.617 360 A CB -1.049 18.004 19.000 0.090 0.000 0.827 360 A HN 0.534 nan 8.150 nan 0.000 0.443 361 A N -0.655 122.190 122.820 0.042 0.000 1.902 361 A HA -0.130 4.196 4.320 0.010 0.000 0.217 361 A C 2.286 179.960 177.584 0.149 0.000 1.181 361 A CA 1.874 53.964 52.037 0.087 0.000 0.623 361 A CB -0.565 18.442 19.000 0.012 0.000 0.818 361 A HN 0.536 nan 8.150 nan 0.000 0.443 362 M N -1.455 118.190 119.600 0.075 0.000 2.117 362 M HA -0.161 4.325 4.480 0.010 0.000 0.262 362 M C 2.369 178.700 176.300 0.052 0.000 1.065 362 M CA 1.374 56.706 55.300 0.054 0.000 1.114 362 M CB -0.372 32.242 32.600 0.024 0.000 1.361 362 M HN 0.331 nan 8.290 nan 0.000 0.408 363 M N -1.136 118.505 119.600 0.069 0.000 2.086 363 M HA -0.223 4.263 4.480 0.010 0.000 0.261 363 M C 2.061 178.368 176.300 0.012 0.000 1.067 363 M CA 1.806 57.130 55.300 0.040 0.000 1.116 363 M CB -1.197 31.452 32.600 0.082 0.000 1.348 363 M HN 0.510 nan 8.290 nan 0.000 0.407 364 W N 1.318 122.557 121.300 -0.102 0.000 2.358 364 W HA -0.276 4.390 4.660 0.010 0.000 0.303 364 W C 2.508 178.956 176.519 -0.119 0.000 1.208 364 W CA 2.170 59.436 57.345 -0.131 0.000 1.274 364 W CB -0.456 28.941 29.460 -0.106 0.000 1.138 364 W HN 0.292 nan 8.180 nan 0.000 0.515 365 Q N 0.629 120.416 119.800 -0.021 0.000 2.079 365 Q HA -0.091 4.255 4.340 0.010 0.000 0.200 365 Q C 2.280 178.133 176.000 -0.244 0.000 0.974 365 Q CA 2.600 58.277 55.803 -0.211 0.000 0.840 365 Q CB -0.893 27.850 28.738 0.008 0.000 0.898 365 Q HN 0.258 nan 8.270 nan 0.000 0.430 366 A N 0.140 122.867 122.820 -0.156 0.000 1.902 366 A HA -0.148 4.178 4.320 0.010 0.000 0.217 366 A C 2.103 179.556 177.584 -0.219 0.000 1.181 366 A CA 1.472 53.419 52.037 -0.150 0.000 0.623 366 A CB -0.812 18.130 19.000 -0.097 0.000 0.818 366 A HN 0.451 nan 8.150 nan 0.000 0.443 367 L N -1.292 119.751 121.223 -0.301 0.000 2.017 367 L HA -0.177 4.169 4.340 0.010 0.000 0.208 367 L C 2.575 179.237 176.870 -0.347 0.000 1.073 367 L CA 1.226 55.847 54.840 -0.365 0.000 0.745 367 L CB -0.561 41.203 42.059 -0.491 0.000 0.894 367 L HN 0.439 nan 8.230 nan 0.000 0.432 368 L N 0.027 120.965 121.223 -0.476 0.000 2.017 368 L HA -0.243 4.103 4.340 0.010 0.000 0.208 368 L C 2.065 178.774 176.870 -0.269 0.000 1.073 368 L CA 1.926 56.501 54.840 -0.442 0.000 0.745 368 L CB -0.657 40.959 42.059 -0.738 0.000 0.894 368 L HN 0.209 nan 8.230 nan 0.000 0.432 369 D N -0.581 119.674 120.400 -0.243 0.000 2.218 369 D HA -0.104 4.542 4.640 0.010 0.000 0.204 369 D C 1.973 178.201 176.300 -0.121 0.000 0.976 369 D CA 1.331 55.238 54.000 -0.154 0.000 0.853 369 D CB -0.334 40.389 40.800 -0.127 0.000 0.939 369 D HN 0.524 nan 8.370 nan 0.000 0.481 370 G N -0.900 107.819 108.800 -0.135 0.000 2.920 370 G HA2 0.278 4.244 3.960 0.010 0.000 0.208 370 G HA3 0.278 4.244 3.960 0.010 0.000 0.208 370 G C 1.046 175.892 174.900 -0.091 0.000 1.159 370 G CA 0.401 45.438 45.100 -0.104 0.000 0.784 370 G HN 0.440 nan 8.290 nan 0.000 0.535 371 G N -1.200 107.539 108.800 -0.102 0.000 2.145 371 G HA2 -0.028 3.938 3.960 0.010 0.000 0.176 371 G HA3 -0.028 3.938 3.960 0.010 0.000 0.176 371 G C -0.415 174.450 174.900 -0.058 0.000 1.013 371 G CA 0.040 45.099 45.100 -0.069 0.000 0.689 371 G HN 0.871 nan 8.290 nan 0.000 0.506 372 L N 0.285 121.450 121.223 -0.098 0.000 2.438 372 L HA 0.797 5.144 4.340 0.010 0.000 0.270 372 L C -0.912 175.906 176.870 -0.087 0.000 0.972 372 L CA -1.845 52.951 54.840 -0.073 0.000 0.831 372 L CB 1.554 43.537 42.059 -0.125 0.000 1.273 372 L HN 0.266 nan 8.230 nan 0.000 0.405 373 Y N 5.901 126.149 120.300 -0.088 0.000 2.335 373 Y HA 0.672 5.228 4.550 0.010 0.000 0.339 373 Y C -0.577 175.344 175.900 0.035 0.000 0.987 373 Y CA -0.385 57.681 58.100 -0.056 0.000 1.140 373 Y CB 1.209 39.667 38.460 -0.003 0.000 1.173 373 Y HN 0.536 nan 8.280 nan 0.000 0.486 374 V N 2.924 122.494 119.914 -0.574 0.000 3.126 374 V HA 0.615 4.742 4.120 0.010 0.000 0.314 374 V C -0.959 174.866 176.094 -0.449 0.000 1.138 374 V CA -1.276 60.824 62.300 -0.334 0.000 1.034 374 V CB 2.085 33.895 31.823 -0.022 0.000 1.075 374 V HN 0.768 nan 8.190 nan 0.000 0.442 375 N N 2.362 120.962 118.700 -0.166 0.000 2.472 375 N HA 0.450 5.196 4.740 0.010 0.000 0.277 375 N C -0.638 174.849 175.510 -0.038 0.000 1.081 375 N CA -0.181 52.825 53.050 -0.073 0.000 0.973 375 N CB 1.589 40.088 38.487 0.020 0.000 1.105 375 N HN 0.956 nan 8.380 nan 0.000 0.470 376 M N 1.781 121.274 119.600 -0.179 0.000 2.318 376 M HA 0.541 5.027 4.480 0.010 0.000 0.347 376 M C -0.978 175.276 176.300 -0.077 0.000 1.175 376 M CA -0.536 54.646 55.300 -0.196 0.000 1.075 376 M CB 1.040 33.314 32.600 -0.543 0.000 1.614 376 M HN 0.546 nan 8.290 nan 0.000 0.456 377 A N 5.327 128.141 122.820 -0.010 0.000 2.353 377 A HA 0.779 5.106 4.320 0.010 0.000 0.299 377 A C -1.065 176.540 177.584 0.034 0.000 1.089 377 A CA -0.762 51.292 52.037 0.029 0.000 0.736 377 A CB 1.035 20.059 19.000 0.040 0.000 1.195 377 A HN 0.986 nan 8.150 nan 0.000 0.447 378 R N 1.850 122.377 120.500 0.046 0.000 2.912 378 R HA 0.629 4.975 4.340 0.010 0.000 0.262 378 R C -2.964 173.351 176.300 0.026 0.000 1.057 378 R CA -2.098 54.047 56.100 0.075 0.000 0.981 378 R CB 1.625 31.989 30.300 0.108 0.000 1.201 378 R HN 0.377 nan 8.270 nan 0.000 0.484 379 P HA 0.044 nan 4.420 nan 0.000 0.268 379 P C -1.927 175.395 177.300 0.037 0.000 1.205 379 P CA -0.759 62.331 63.100 -0.017 0.000 0.771 379 P CB 0.367 32.052 31.700 -0.025 0.000 0.858 380 P HA 0.127 nan 4.420 nan 0.000 0.262 380 P C 0.788 178.069 177.300 -0.032 0.000 1.304 380 P CA 0.206 63.295 63.100 -0.018 0.000 0.859 380 P CB -0.006 31.685 31.700 -0.016 0.000 1.310 381 A N 0.712 123.528 122.820 -0.006 0.000 1.933 381 A HA -0.031 4.295 4.320 0.010 0.000 0.218 381 A C 1.409 178.969 177.584 -0.040 0.000 1.175 381 A CA 1.762 53.791 52.037 -0.014 0.000 0.628 381 A CB -1.315 17.702 19.000 0.028 0.000 0.814 381 A HN 0.415 nan 8.150 nan 0.000 0.444 382 T N -3.290 111.227 114.554 -0.062 0.000 2.948 382 T HA 0.596 4.952 4.350 0.010 0.000 0.285 382 T C -3.019 171.596 174.700 -0.143 0.000 1.019 382 T CA -2.380 59.655 62.100 -0.108 0.000 1.013 382 T CB 1.642 70.425 68.868 -0.142 0.000 1.117 382 T HN 0.051 nan 8.240 nan 0.000 0.533 383 P HA 0.312 nan 4.420 nan 0.000 0.272 383 P C -0.231 176.943 177.300 -0.209 0.000 1.223 383 P CA -0.384 62.620 63.100 -0.159 0.000 0.784 383 P CB 0.014 31.625 31.700 -0.148 0.000 0.923 384 A N 1.672 124.400 122.820 -0.154 0.000 2.567 384 A HA 0.359 4.685 4.320 0.010 0.000 0.240 384 A C 1.536 178.998 177.584 -0.204 0.000 1.053 384 A CA 0.929 52.877 52.037 -0.148 0.000 0.755 384 A CB -1.580 17.384 19.000 -0.059 0.000 0.978 384 A HN 0.923 nan 8.150 nan 0.000 0.507 385 G N 1.896 110.509 108.800 -0.311 0.000 2.176 385 G HA2 -0.190 3.776 3.960 0.010 0.000 0.253 385 G HA3 -0.190 3.776 3.960 0.010 0.000 0.253 385 G C 0.365 174.910 174.900 -0.591 0.000 0.979 385 G CA 0.542 45.495 45.100 -0.245 0.000 0.641 385 G HN 1.296 nan 8.290 nan 0.000 0.530 386 T N 1.075 115.099 114.554 -0.884 0.000 2.758 386 T HA 0.644 5.000 4.350 0.010 0.000 0.285 386 T C -0.913 173.221 174.700 -0.943 0.000 0.981 386 T CA -0.083 61.634 62.100 -0.638 0.000 0.965 386 T CB 0.750 69.432 68.868 -0.310 0.000 0.927 386 T HN 0.283 nan 8.240 nan 0.000 0.448 387 F N 3.553 123.514 119.950 0.017 0.000 2.579 387 F HA 0.573 5.106 4.527 0.010 0.000 0.325 387 F C -0.363 175.453 175.800 0.028 0.000 1.162 387 F CA -1.052 56.957 58.000 0.015 0.000 0.946 387 F CB 1.040 40.050 39.000 0.015 0.000 1.211 387 F HN 0.202 nan 8.300 nan 0.000 0.447 388 L N 4.015 125.325 121.223 0.144 0.000 2.370 388 L HA 0.658 5.004 4.340 0.010 0.000 0.266 388 L C -0.924 176.002 176.870 0.093 0.000 1.002 388 L CA -1.022 53.880 54.840 0.103 0.000 0.818 388 L CB 2.667 44.764 42.059 0.062 0.000 1.325 388 L HN 0.483 nan 8.230 nan 0.000 0.418 389 L N 2.615 123.898 121.223 0.100 0.000 2.305 389 L HA 0.546 4.892 4.340 0.010 0.000 0.284 389 L C -0.351 176.573 176.870 0.090 0.000 1.013 389 L CA -0.518 54.385 54.840 0.106 0.000 0.819 389 L CB 1.434 43.586 42.059 0.156 0.000 1.227 389 L HN 0.522 nan 8.230 nan 0.000 0.417 390 R N 2.371 122.921 120.500 0.083 0.000 2.265 390 R HA 0.487 4.833 4.340 0.010 0.000 0.328 390 R C -1.131 175.223 176.300 0.090 0.000 0.969 390 R CA -0.525 55.629 56.100 0.090 0.000 0.832 390 R CB 1.419 31.784 30.300 0.109 0.000 1.139 390 R HN 0.581 nan 8.270 nan 0.000 0.457 391 C N 2.094 121.447 119.300 0.089 0.000 2.341 391 C HA 0.545 5.011 4.460 0.010 0.000 0.338 391 C C 0.278 175.344 174.990 0.126 0.000 1.257 391 C CA -0.735 58.337 59.018 0.089 0.000 1.883 391 C CB 0.957 28.716 27.740 0.031 0.000 2.334 391 C HN 0.836 nan 8.230 nan 0.000 0.524 392 S N 2.383 118.169 115.700 0.144 0.000 2.561 392 S HA 0.750 5.226 4.470 0.010 0.000 0.303 392 S C -0.876 173.854 174.600 0.215 0.000 1.110 392 S CA -0.560 57.774 58.200 0.223 0.000 1.034 392 S CB 0.668 64.004 63.200 0.226 0.000 1.010 392 S HN 0.477 nan 8.310 nan 0.000 0.482 393 I N 1.803 122.507 120.570 0.222 0.000 2.612 393 I HA 0.451 4.627 4.170 0.010 0.000 0.295 393 I C 0.283 176.545 176.117 0.242 0.000 1.011 393 I CA -0.300 61.124 61.300 0.207 0.000 1.326 393 I CB 1.059 39.095 38.000 0.060 0.000 1.427 393 I HN 0.860 nan 8.210 nan 0.000 0.537 394 C N 3.822 123.317 119.300 0.326 0.000 2.507 394 C HA 0.719 5.185 4.460 0.010 0.000 0.319 394 C C 1.581 176.584 174.990 0.021 0.000 1.208 394 C CA -0.351 58.697 59.018 0.051 0.000 1.619 394 C CB 0.800 28.379 27.740 -0.269 0.000 2.230 394 C HN 0.967 nan 8.230 nan 0.000 0.492 395 A N 2.548 125.344 122.820 -0.040 0.000 2.024 395 A HA -0.087 4.240 4.320 0.010 0.000 0.220 395 A C 1.707 179.283 177.584 -0.013 0.000 1.164 395 A CA 1.716 53.734 52.037 -0.031 0.000 0.643 395 A CB -0.224 18.759 19.000 -0.029 0.000 0.806 395 A HN 0.911 nan 8.150 nan 0.000 0.451 396 E N -0.288 119.877 120.200 -0.058 0.000 2.474 396 E HA 0.062 4.418 4.350 0.010 0.000 0.195 396 E C -0.490 176.059 176.600 -0.085 0.000 1.039 396 E CA -0.123 56.237 56.400 -0.066 0.000 0.881 396 E CB -0.310 29.343 29.700 -0.078 0.000 0.970 396 E HN 0.790 nan 8.360 nan 0.000 0.486 397 H N 1.097 120.167 119.070 -0.000 0.000 2.928 397 H HA 0.029 4.591 4.556 0.010 0.000 0.338 397 H C 0.841 176.172 175.328 0.005 0.000 1.047 397 H CA 0.596 56.645 56.048 0.003 0.000 1.435 397 H CB 0.615 30.382 29.762 0.009 0.000 1.428 397 H HN -0.054 nan 8.280 nan 0.000 0.590 398 T N 0.948 115.587 114.554 0.142 0.000 2.899 398 T HA 0.119 4.475 4.350 0.010 0.000 0.284 398 T C -1.718 173.027 174.700 0.075 0.000 1.004 398 T CA -2.061 60.089 62.100 0.082 0.000 1.043 398 T CB 1.429 70.329 68.868 0.053 0.000 1.013 398 T HN 0.312 nan 8.240 nan 0.000 0.518 399 P HA -0.094 nan 4.420 nan 0.000 0.216 399 P C 1.674 178.995 177.300 0.035 0.000 1.150 399 P CA 1.594 64.719 63.100 0.042 0.000 0.843 399 P CB -0.297 31.424 31.700 0.036 0.000 0.787 400 A N -0.380 122.461 122.820 0.035 0.000 1.883 400 A HA -0.285 4.041 4.320 0.010 0.000 0.217 400 A C 2.279 179.883 177.584 0.033 0.000 1.186 400 A CA 1.763 53.819 52.037 0.031 0.000 0.624 400 A CB -1.392 17.625 19.000 0.027 0.000 0.822 400 A HN 0.195 nan 8.150 nan 0.000 0.444 401 Q N -0.750 119.078 119.800 0.047 0.000 2.096 401 Q HA -0.145 4.201 4.340 0.010 0.000 0.204 401 Q C 2.039 178.046 176.000 0.012 0.000 0.982 401 Q CA 1.380 57.214 55.803 0.052 0.000 0.850 401 Q CB -0.278 28.532 28.738 0.121 0.000 0.901 401 Q HN 0.621 nan 8.270 nan 0.000 0.422 402 I N 0.803 121.370 120.570 -0.005 0.000 2.226 402 I HA -0.248 3.928 4.170 0.010 0.000 0.245 402 I C 2.242 178.359 176.117 -0.001 0.000 1.100 402 I CA 1.356 62.633 61.300 -0.038 0.000 1.374 402 I CB -1.100 36.880 38.000 -0.032 0.000 1.057 402 I HN 0.293 nan 8.210 nan 0.000 0.413 403 Q N 0.266 120.076 119.800 0.017 0.000 2.119 403 Q HA -0.123 4.223 4.340 0.010 0.000 0.201 403 Q C 2.273 178.294 176.000 0.036 0.000 0.972 403 Q CA 1.660 57.480 55.803 0.028 0.000 0.847 403 Q CB -0.827 27.927 28.738 0.027 0.000 0.903 403 Q HN 0.467 nan 8.270 nan 0.000 0.433 404 T N 1.005 115.577 114.554 0.031 0.000 2.684 404 T HA -0.106 4.250 4.350 0.010 0.000 0.267 404 T C 2.080 176.809 174.700 0.048 0.000 1.036 404 T CA 1.403 63.523 62.100 0.033 0.000 1.148 404 T CB -0.299 68.584 68.868 0.026 0.000 0.863 404 T HN 0.040 nan 8.240 nan 0.000 0.436 405 V N 1.473 121.418 119.914 0.052 0.000 2.287 405 V HA -0.154 3.972 4.120 0.010 0.000 0.248 405 V C 2.496 178.710 176.094 0.200 0.000 1.053 405 V CA 1.550 63.914 62.300 0.106 0.000 1.027 405 V CB -0.682 31.182 31.823 0.069 0.000 0.646 405 V HN 0.438 nan 8.190 nan 0.000 0.447 406 L N 0.190 121.488 121.223 0.125 0.000 2.046 406 L HA -0.111 4.235 4.340 0.010 0.000 0.208 406 L C 2.654 179.626 176.870 0.169 0.000 1.077 406 L CA 1.789 56.712 54.840 0.137 0.000 0.747 406 L CB -1.161 40.938 42.059 0.067 0.000 0.896 406 L HN 0.476 nan 8.230 nan 0.000 0.432 407 G N -0.388 108.478 108.800 0.111 0.000 2.440 407 G HA2 -0.276 3.690 3.960 0.010 0.000 0.218 407 G HA3 -0.276 3.690 3.960 0.010 0.000 0.218 407 G C 1.623 176.579 174.900 0.093 0.000 1.154 407 G CA 0.767 45.921 45.100 0.090 0.000 0.767 407 G HN 0.223 nan 8.290 nan 0.000 0.552 408 M N -0.718 118.930 119.600 0.081 0.000 2.175 408 M HA 0.122 4.608 4.480 0.010 0.000 0.264 408 M C 2.276 178.578 176.300 0.004 0.000 1.063 408 M CA 0.984 56.291 55.300 0.011 0.000 1.119 408 M CB -0.261 32.309 32.600 -0.049 0.000 1.377 408 M HN 0.212 nan 8.290 nan 0.000 0.415 409 F N 0.509 120.475 119.950 0.026 0.000 2.186 409 F HA -0.240 4.293 4.527 0.010 0.000 0.299 409 F C 2.751 178.691 175.800 0.233 0.000 1.090 409 F CA 1.693 59.738 58.000 0.075 0.000 1.307 409 F CB -0.356 38.634 39.000 -0.016 0.000 1.019 409 F HN 0.156 nan 8.300 nan 0.000 0.489 410 Q N 0.726 120.735 119.800 0.348 0.000 2.050 410 Q HA -0.165 4.182 4.340 0.010 0.000 0.202 410 Q C 2.150 178.234 176.000 0.140 0.000 0.980 410 Q CA 2.128 58.067 55.803 0.228 0.000 0.840 410 Q CB -0.556 28.268 28.738 0.144 0.000 0.898 410 Q HN 0.311 nan 8.270 nan 0.000 0.424 411 A N 0.249 123.126 122.820 0.095 0.000 1.898 411 A HA 0.023 4.349 4.320 0.010 0.000 0.216 411 A C 2.294 179.900 177.584 0.035 0.000 1.181 411 A CA 1.837 53.900 52.037 0.044 0.000 0.620 411 A CB -1.185 17.825 19.000 0.017 0.000 0.819 411 A HN 0.546 nan 8.150 nan 0.000 0.442 412 A N -0.477 122.360 122.820 0.028 0.000 1.873 412 A HA 0.178 4.504 4.320 0.010 0.000 0.215 412 A C 2.431 180.065 177.584 0.083 0.000 1.186 412 A CA 1.798 53.837 52.037 0.005 0.000 0.616 412 A CB -1.432 17.509 19.000 -0.100 0.000 0.823 412 A HN 0.739 nan 8.150 nan 0.000 0.442 413 G N -0.543 108.382 108.800 0.210 0.000 2.442 413 G HA2 -0.249 3.717 3.960 0.010 0.000 0.219 413 G HA3 -0.249 3.717 3.960 0.010 0.000 0.219 413 G C 1.793 176.733 174.900 0.065 0.000 1.141 413 G CA 1.064 46.306 45.100 0.236 0.000 0.763 413 G HN 0.563 nan 8.290 nan 0.000 0.554 414 R N 0.302 120.829 120.500 0.043 0.000 2.062 414 R HA 0.143 4.489 4.340 0.010 0.000 0.229 414 R C 3.079 179.384 176.300 0.009 0.000 1.128 414 R CA 1.090 57.195 56.100 0.008 0.000 0.960 414 R CB -0.382 29.923 30.300 0.008 0.000 0.855 414 R HN 0.319 nan 8.270 nan 0.000 0.432 415 A N 0.475 123.303 122.820 0.014 0.000 1.940 415 A HA -0.118 4.209 4.320 0.010 0.000 0.219 415 A C 2.210 179.798 177.584 0.007 0.000 1.176 415 A CA 1.484 53.524 52.037 0.005 0.000 0.631 415 A CB -0.340 18.659 19.000 -0.002 0.000 0.814 415 A HN 0.145 nan 8.150 nan 0.000 0.446 416 V N -1.444 118.481 119.914 0.019 0.000 2.788 416 V HA 0.264 4.390 4.120 0.010 0.000 0.251 416 V C 1.812 177.916 176.094 0.017 0.000 1.068 416 V CA 1.126 63.439 62.300 0.021 0.000 1.090 416 V CB -0.708 31.139 31.823 0.041 0.000 0.710 416 V HN 1.174 nan 8.190 nan 0.000 0.467 417 G N -0.158 108.650 108.800 0.014 0.000 2.130 417 G HA2 -0.225 3.741 3.960 0.010 0.000 0.216 417 G HA3 -0.225 3.741 3.960 0.010 0.000 0.216 417 G C 0.549 175.447 174.900 -0.004 0.000 0.999 417 G CA 0.310 45.409 45.100 -0.001 0.000 0.686 417 G HN 0.272 nan 8.290 nan 0.000 0.515 418 V N 0.375 120.296 119.914 0.011 0.000 2.488 418 V HA 0.210 4.337 4.120 0.010 0.000 0.246 418 V C 1.742 177.773 176.094 -0.104 0.000 1.046 418 V CA 2.100 64.407 62.300 0.011 0.000 1.053 418 V CB -0.455 31.454 31.823 0.143 0.000 0.679 418 V HN 0.796 nan 8.190 nan 0.000 0.458 419 I N 0.000 120.464 120.570 -0.177 0.000 2.984 419 I HA 0.000 4.176 4.170 0.010 0.000 0.288 419 I CA 0.000 61.144 61.300 -0.260 0.000 1.566 419 I CB 0.000 37.688 38.000 -0.520 0.000 1.214 419 I HN 0.000 nan 8.210 nan 0.000 0.494