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 3ice_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLTELKNTPV SELITLGENX GXXXXXXXRK QDIIFAILKQ HAKSGEDIFG DATA SEQUENCE DGVLEILQDG FGFLRSADSS YLAGPDDIYV SPSQIRRFNL RTGDTISGKI DATA SEQUENCE RPPKEGERYF ALLKVNEVNF DKPENARNKI LFENLTPLHA NSRLRXERGN DATA SEQUENCE GSTEDLTARV LDLASPIGRG QRGLIVAPPK AGKTXLLQNI AQSIAYNHPD DATA SEQUENCE CVLXVLLIDE RPEEVTEXQR LVKGEVVAST FDEPASRHVQ VAEXVIEKAK DATA SEQUENCE RLVEHKKDVI ILLDSITRLA RAYNTVVPAS GKVLTGGVDA NALHRPKRFF DATA SEQUENCE GAARNVEEGG SLTIIATALI DTGSKXDEVI YEEFKGTGNX ELHLSRKIAE DATA SEQUENCE KRVFPAIDYN RSGTRKEELL TTQEELQKXW ILRKIIHPXG EIDAXEFLIN DATA SEQUENCE KLAXTKTNDD FFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.486 175.510 -0.041 0.000 1.280 2 N CA 0.000 53.066 53.050 0.026 0.000 0.885 2 N CB 0.000 38.507 38.487 0.033 0.000 1.341 3 L N 2.035 123.209 121.223 -0.082 0.000 1.990 3 L HA -0.193 4.147 4.340 0.000 0.000 0.213 3 L C 1.805 178.593 176.870 -0.136 0.000 1.072 3 L CA 2.335 57.075 54.840 -0.168 0.000 0.755 3 L CB -0.271 41.606 42.059 -0.304 0.000 0.889 3 L HN 0.735 nan 8.230 nan 0.000 0.432 4 T N -0.773 113.723 114.554 -0.097 0.000 2.652 4 T HA -0.232 4.118 4.350 0.000 0.000 0.267 4 T C 1.603 176.266 174.700 -0.061 0.000 1.039 4 T CA 1.807 63.862 62.100 -0.076 0.000 1.153 4 T CB -0.379 68.464 68.868 -0.042 0.000 0.863 4 T HN 0.482 nan 8.240 nan 0.000 0.428 5 E N 0.692 120.867 120.200 -0.042 0.000 2.077 5 E HA -0.095 4.256 4.350 0.000 0.000 0.193 5 E C 2.204 178.782 176.600 -0.037 0.000 0.989 5 E CA 0.803 57.184 56.400 -0.031 0.000 0.800 5 E CB -0.316 29.375 29.700 -0.016 0.000 0.746 5 E HN 0.213 nan 8.360 nan 0.000 0.452 6 L N 1.653 122.847 121.223 -0.049 0.000 2.141 6 L HA -0.160 4.180 4.340 0.000 0.000 0.209 6 L C 2.356 179.185 176.870 -0.068 0.000 1.094 6 L CA 1.707 56.516 54.840 -0.051 0.000 0.763 6 L CB -0.310 41.711 42.059 -0.063 0.000 0.908 6 L HN -0.043 nan 8.230 nan 0.000 0.437 7 K N -0.881 119.464 120.400 -0.092 0.000 2.026 7 K HA -0.181 4.139 4.320 0.000 0.000 0.208 7 K C 1.895 178.455 176.600 -0.068 0.000 1.048 7 K CA 1.722 57.950 56.287 -0.098 0.000 0.929 7 K CB -0.163 32.266 32.500 -0.119 0.000 0.713 7 K HN 0.270 nan 8.250 nan 0.000 0.439 8 N N 0.830 119.496 118.700 -0.057 0.000 2.142 8 N HA -0.093 4.647 4.740 0.000 0.000 0.186 8 N C 0.188 175.678 175.510 -0.034 0.000 1.023 8 N CA 1.437 54.460 53.050 -0.044 0.000 0.852 8 N CB -0.927 37.537 38.487 -0.038 0.000 0.998 8 N HN 0.528 nan 8.380 nan 0.000 0.424 9 T N 0.940 115.477 114.554 -0.030 0.000 2.939 9 T HA 0.082 4.432 4.350 0.000 0.000 0.319 9 T C -2.531 172.157 174.700 -0.020 0.000 1.082 9 T CA -1.171 60.916 62.100 -0.020 0.000 1.133 9 T CB 0.590 69.450 68.868 -0.014 0.000 1.019 9 T HN 0.064 nan 8.240 nan 0.000 0.548 10 P HA 0.129 nan 4.420 nan 0.000 0.276 10 P C 1.499 178.794 177.300 -0.009 0.000 1.230 10 P CA -0.581 62.511 63.100 -0.013 0.000 0.776 10 P CB 1.157 32.851 31.700 -0.009 0.000 0.888 11 V N 2.177 122.085 119.914 -0.009 0.000 2.370 11 V HA -0.297 3.823 4.120 0.000 0.000 0.252 11 V C 1.847 177.941 176.094 0.000 0.000 1.068 11 V CA 2.706 65.004 62.300 -0.005 0.000 1.061 11 V CB -1.720 30.101 31.823 -0.003 0.000 0.656 11 V HN 0.505 nan 8.190 nan 0.000 0.455 12 S N -0.027 115.673 115.700 -0.000 0.000 2.370 12 S HA -0.265 4.206 4.470 0.000 0.000 0.226 12 S C 1.941 176.543 174.600 0.004 0.000 1.033 12 S CA 1.972 60.173 58.200 0.002 0.000 1.011 12 S CB -0.497 62.703 63.200 0.001 0.000 0.852 12 S HN 0.876 nan 8.310 nan 0.000 0.457 13 E N 0.560 120.762 120.200 0.003 0.000 2.204 13 E HA -0.061 4.289 4.350 0.000 0.000 0.194 13 E C 1.776 178.381 176.600 0.010 0.000 0.989 13 E CA 0.499 56.902 56.400 0.005 0.000 0.824 13 E CB 0.006 29.707 29.700 0.002 0.000 0.756 13 E HN 0.274 nan 8.360 nan 0.000 0.477 14 L N 0.453 121.681 121.223 0.009 0.000 2.056 14 L HA -0.149 4.191 4.340 0.000 0.000 0.207 14 L C 2.252 179.134 176.870 0.021 0.000 1.078 14 L CA 1.015 55.864 54.840 0.014 0.000 0.749 14 L CB -0.733 41.331 42.059 0.008 0.000 0.901 14 L HN 0.281 nan 8.230 nan 0.000 0.433 15 I N -0.120 120.460 120.570 0.017 0.000 2.252 15 I HA -0.210 3.961 4.170 0.000 0.000 0.245 15 I C 2.600 178.728 176.117 0.019 0.000 1.102 15 I CA 1.329 62.640 61.300 0.019 0.000 1.385 15 I CB -1.066 36.943 38.000 0.015 0.000 1.064 15 I HN 0.161 nan 8.210 nan 0.000 0.414 16 T N 1.111 115.674 114.554 0.016 0.000 2.684 16 T HA -0.222 4.128 4.350 0.000 0.000 0.267 16 T C 2.076 176.787 174.700 0.019 0.000 1.036 16 T CA 1.713 63.822 62.100 0.015 0.000 1.148 16 T CB -0.586 68.289 68.868 0.012 0.000 0.863 16 T HN 0.353 nan 8.240 nan 0.000 0.436 17 L N 0.629 121.866 121.223 0.024 0.000 1.997 17 L HA -0.159 4.181 4.340 0.000 0.000 0.216 17 L C 2.571 179.464 176.870 0.038 0.000 1.074 17 L CA 2.168 57.028 54.840 0.033 0.000 0.763 17 L CB -0.863 41.221 42.059 0.042 0.000 0.890 17 L HN 0.368 nan 8.230 nan 0.000 0.434 18 G N -1.277 107.546 108.800 0.040 0.000 2.408 18 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 18 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 18 G C 1.339 176.258 174.900 0.032 0.000 1.150 18 G CA 0.586 45.712 45.100 0.044 0.000 0.776 18 G HN 0.455 nan 8.290 nan 0.000 0.542 19 E N 1.353 121.568 120.200 0.025 0.000 2.097 19 E HA -0.118 4.233 4.350 0.000 0.000 0.196 19 E C 1.018 177.628 176.600 0.016 0.000 1.000 19 E CA 0.618 57.029 56.400 0.019 0.000 0.804 19 E CB -0.399 29.310 29.700 0.015 0.000 0.740 19 E HN 0.618 nan 8.360 nan 0.000 0.454 31 K N 1.927 122.339 120.400 0.020 0.000 2.074 31 K HA -0.318 4.002 4.320 0.000 0.000 0.209 31 K C 1.159 177.747 176.600 -0.019 0.000 1.048 31 K CA 2.178 58.465 56.287 -0.000 0.000 0.926 31 K CB -0.055 32.434 32.500 -0.018 0.000 0.713 31 K HN 0.642 nan 8.250 nan 0.000 0.444 32 Q N 1.432 121.219 119.800 -0.021 0.000 2.045 32 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 32 Q C 1.528 177.555 176.000 0.045 0.000 0.991 32 Q CA 1.846 57.597 55.803 -0.087 0.000 0.851 32 Q CB -0.515 28.248 28.738 0.042 0.000 0.911 32 Q HN 0.308 nan 8.270 nan 0.000 0.418 33 D N 1.299 121.819 120.400 0.201 0.000 2.103 33 D HA -0.139 4.501 4.640 0.000 0.000 0.190 33 D C 2.075 178.489 176.300 0.190 0.000 0.997 33 D CA 1.268 55.430 54.000 0.270 0.000 0.833 33 D CB -0.397 40.499 40.800 0.161 0.000 0.961 33 D HN 0.257 nan 8.370 nan 0.000 0.447 34 I N 0.852 121.482 120.570 0.101 0.000 2.074 34 I HA -0.331 3.839 4.170 0.000 0.000 0.238 34 I C 2.484 178.644 176.117 0.072 0.000 1.037 34 I CA 1.073 62.417 61.300 0.075 0.000 1.301 34 I CB -0.398 37.627 38.000 0.042 0.000 1.016 34 I HN 0.010 nan 8.210 nan 0.000 0.400 35 I N 0.172 120.745 120.570 0.004 0.000 2.053 35 I HA -0.388 3.782 4.170 0.000 0.000 0.236 35 I C 2.496 178.627 176.117 0.023 0.000 1.038 35 I CA 2.023 63.288 61.300 -0.057 0.000 1.304 35 I CB -0.672 37.202 38.000 -0.210 0.000 1.023 35 I HN 0.077 nan 8.210 nan 0.000 0.395 36 F N 0.720 120.738 119.950 0.112 0.000 2.063 36 F HA -0.398 4.129 4.527 0.000 0.000 0.298 36 F C 2.681 178.536 175.800 0.092 0.000 1.105 36 F CA 1.560 59.647 58.000 0.146 0.000 1.215 36 F CB -0.665 38.404 39.000 0.116 0.000 0.972 36 F HN 0.126 nan 8.300 nan 0.000 0.483 37 A N 0.432 123.419 122.820 0.279 0.000 1.883 37 A HA -0.197 4.123 4.320 0.000 0.000 0.217 37 A C 2.093 179.776 177.584 0.165 0.000 1.186 37 A CA 2.005 54.146 52.037 0.173 0.000 0.624 37 A CB -1.157 17.919 19.000 0.128 0.000 0.822 37 A HN 0.421 nan 8.150 nan 0.000 0.444 38 I N -0.750 119.916 120.570 0.160 0.000 2.076 38 I HA -0.306 3.865 4.170 0.000 0.000 0.237 38 I C 2.346 178.604 176.117 0.236 0.000 1.059 38 I CA 1.529 62.949 61.300 0.199 0.000 1.317 38 I CB -0.638 37.455 38.000 0.155 0.000 1.037 38 I HN 0.238 nan 8.210 nan 0.000 0.398 39 L N 0.667 121.925 121.223 0.058 0.000 2.089 39 L HA -0.289 4.051 4.340 0.000 0.000 0.213 39 L C 2.510 179.468 176.870 0.146 0.000 1.079 39 L CA 1.905 56.723 54.840 -0.038 0.000 0.758 39 L CB -0.752 41.417 42.059 0.182 0.000 0.891 39 L HN 0.207 nan 8.230 nan 0.000 0.433 40 K N -0.746 119.755 120.400 0.168 0.000 2.097 40 K HA -0.242 4.078 4.320 0.000 0.000 0.205 40 K C 2.247 178.934 176.600 0.145 0.000 1.050 40 K CA 1.212 57.570 56.287 0.117 0.000 0.938 40 K CB -0.006 32.537 32.500 0.071 0.000 0.718 40 K HN 0.182 nan 8.250 nan 0.000 0.442 41 Q N 0.206 120.122 119.800 0.193 0.000 2.112 41 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 41 Q C 1.659 177.763 176.000 0.174 0.000 0.987 41 Q CA 1.951 57.853 55.803 0.164 0.000 0.858 41 Q CB -0.104 28.732 28.738 0.164 0.000 0.905 41 Q HN 0.555 nan 8.270 nan 0.000 0.420 42 H N -1.233 117.881 119.070 0.073 0.000 2.422 42 H HA -0.103 4.453 4.556 0.001 0.000 0.298 42 H C 1.801 177.170 175.328 0.069 0.000 1.098 42 H CA 0.753 56.847 56.048 0.078 0.000 1.315 42 H CB 0.049 29.873 29.762 0.104 0.000 1.382 42 H HN 0.457 nan 8.280 nan 0.000 0.523 43 A N 1.733 124.669 122.820 0.195 0.000 1.933 43 A HA -0.172 4.148 4.320 0.000 0.000 0.218 43 A C 2.268 179.897 177.584 0.074 0.000 1.175 43 A CA 1.322 53.426 52.037 0.111 0.000 0.628 43 A CB -0.245 18.797 19.000 0.070 0.000 0.814 43 A HN 0.338 nan 8.150 nan 0.000 0.444 44 K N 0.534 120.974 120.400 0.067 0.000 2.032 44 K HA -0.159 4.162 4.320 0.000 0.000 0.209 44 K C 2.339 178.959 176.600 0.034 0.000 1.048 44 K CA 1.814 58.125 56.287 0.040 0.000 0.927 44 K CB -0.340 32.180 32.500 0.034 0.000 0.712 44 K HN 0.648 nan 8.250 nan 0.000 0.441 45 S N -0.402 115.319 115.700 0.034 0.000 2.447 45 S HA -0.035 4.435 4.470 0.000 0.000 0.233 45 S C 1.670 176.293 174.600 0.037 0.000 1.006 45 S CA 0.973 59.187 58.200 0.023 0.000 0.957 45 S CB -0.240 62.962 63.200 0.003 0.000 0.773 45 S HN 0.535 nan 8.310 nan 0.000 0.507 46 G N 1.338 110.171 108.800 0.055 0.000 2.175 46 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 46 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 46 G C -0.117 174.831 174.900 0.080 0.000 0.982 46 G CA 0.168 45.303 45.100 0.059 0.000 0.641 46 G HN 1.015 nan 8.290 nan 0.000 0.527 47 E N 1.240 121.496 120.200 0.095 0.000 2.437 47 E HA 0.385 4.735 4.350 0.000 0.000 0.263 47 E C -0.451 176.254 176.600 0.175 0.000 1.030 47 E CA -0.059 56.417 56.400 0.126 0.000 0.934 47 E CB 0.616 30.390 29.700 0.123 0.000 0.943 47 E HN 0.200 nan 8.360 nan 0.000 0.444 48 D N 1.875 122.406 120.400 0.218 0.000 2.414 48 D HA 0.180 4.820 4.640 0.000 0.000 0.242 48 D C -0.326 176.190 176.300 0.360 0.000 1.129 48 D CA 0.144 54.312 54.000 0.281 0.000 0.885 48 D CB 0.716 41.814 40.800 0.497 0.000 1.198 48 D HN 0.435 nan 8.370 nan 0.000 0.437 49 I N 1.816 122.512 120.570 0.210 0.000 2.509 49 I HA 0.427 4.597 4.170 0.000 0.000 0.293 49 I C -1.263 174.911 176.117 0.095 0.000 1.020 49 I CA -0.725 60.721 61.300 0.244 0.000 1.088 49 I CB 0.970 39.077 38.000 0.178 0.000 1.267 49 I HN 0.154 nan 8.210 nan 0.000 0.430 50 F N 4.229 124.216 119.950 0.061 0.000 2.576 50 F HA 0.767 5.295 4.527 0.000 0.000 0.313 50 F C 0.435 176.232 175.800 -0.004 0.000 1.078 50 F CA -0.503 57.523 58.000 0.042 0.000 0.921 50 F CB 2.300 41.321 39.000 0.035 0.000 1.232 50 F HN 0.422 nan 8.300 nan 0.000 0.459 51 G N 0.716 109.595 108.800 0.132 0.000 2.733 51 G HA2 0.687 4.647 3.960 0.000 0.000 0.288 51 G HA3 0.687 4.647 3.960 0.000 0.000 0.288 51 G C -2.358 172.584 174.900 0.070 0.000 1.373 51 G CA -0.749 44.371 45.100 0.034 0.000 0.895 51 G HN 0.569 nan 8.290 nan 0.000 0.479 52 D N -1.803 118.619 120.400 0.035 0.000 2.717 52 D HA 0.710 5.350 4.640 0.000 0.000 0.223 52 D C -0.020 176.305 176.300 0.042 0.000 1.240 52 D CA -0.182 53.849 54.000 0.051 0.000 0.801 52 D CB 1.407 42.250 40.800 0.073 0.000 1.556 52 D HN 1.135 nan 8.370 nan 0.000 0.462 53 G N -1.010 107.820 108.800 0.050 0.000 2.430 53 G HA2 0.516 4.476 3.960 0.000 0.000 0.300 53 G HA3 0.516 4.476 3.960 0.000 0.000 0.300 53 G C -1.874 173.067 174.900 0.069 0.000 1.330 53 G CA -0.802 44.348 45.100 0.084 0.000 0.813 53 G HN 0.581 nan 8.290 nan 0.000 0.487 54 V N 0.965 120.946 119.914 0.112 0.000 2.384 54 V HA 0.482 4.602 4.120 0.000 0.000 0.287 54 V C 0.301 176.390 176.094 -0.008 0.000 1.020 54 V CA -0.723 61.577 62.300 -0.000 0.000 0.850 54 V CB 1.190 32.938 31.823 -0.125 0.000 0.987 54 V HN 0.812 nan 8.190 nan 0.000 0.436 55 L N 4.253 125.448 121.223 -0.046 0.000 2.514 55 L HA 0.219 4.560 4.340 0.000 0.000 0.280 55 L C 0.352 177.198 176.870 -0.039 0.000 1.223 55 L CA 0.921 55.738 54.840 -0.038 0.000 0.864 55 L CB 0.228 42.250 42.059 -0.061 0.000 1.118 55 L HN 0.896 nan 8.230 nan 0.000 0.494 56 E N 5.598 125.790 120.200 -0.014 0.000 2.731 56 E HA 0.271 4.622 4.350 0.000 0.000 0.248 56 E C -0.862 175.707 176.600 -0.051 0.000 1.084 56 E CA -0.494 55.894 56.400 -0.020 0.000 0.776 56 E CB 0.443 30.157 29.700 0.023 0.000 1.404 56 E HN 0.683 nan 8.360 nan 0.000 0.395 57 I N 4.923 125.441 120.570 -0.086 0.000 2.668 57 I HA -0.033 4.137 4.170 0.000 0.000 0.285 57 I C 0.626 176.649 176.117 -0.157 0.000 1.168 57 I CA 0.388 61.609 61.300 -0.131 0.000 1.424 57 I CB 0.259 38.195 38.000 -0.107 0.000 1.377 57 I HN 0.480 nan 8.210 nan 0.000 0.560 58 L N 5.311 126.368 121.223 -0.277 0.000 2.657 58 L HA 0.170 4.511 4.340 0.000 0.000 0.240 58 L C 1.550 178.264 176.870 -0.261 0.000 1.151 58 L CA -0.263 54.396 54.840 -0.302 0.000 0.831 58 L CB 0.282 42.024 42.059 -0.528 0.000 1.539 58 L HN 0.589 nan 8.230 nan 0.000 0.511 59 Q N -0.319 119.352 119.800 -0.214 0.000 2.119 59 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 59 Q C 0.704 176.636 176.000 -0.115 0.000 0.972 59 Q CA 1.429 57.159 55.803 -0.122 0.000 0.847 59 Q CB 0.245 28.944 28.738 -0.066 0.000 0.903 59 Q HN 0.546 nan 8.270 nan 0.000 0.433 60 D N -1.661 118.631 120.400 -0.180 0.000 2.349 60 D HA 0.074 4.715 4.640 0.000 0.000 0.224 60 D C 0.877 177.184 176.300 0.012 0.000 1.029 60 D CA 0.945 54.933 54.000 -0.020 0.000 0.879 60 D CB 0.759 41.683 40.800 0.206 0.000 0.906 60 D HN 0.516 nan 8.370 nan 0.000 0.528 61 G N 0.728 109.453 108.800 -0.126 0.000 2.232 61 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 61 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 61 G C 0.285 175.160 174.900 -0.042 0.000 0.996 61 G CA 0.094 45.165 45.100 -0.049 0.000 0.626 61 G HN 0.369 nan 8.290 nan 0.000 0.509 62 F N 0.695 120.595 119.950 -0.084 0.000 2.440 62 F HA 0.896 5.424 4.527 0.001 0.000 0.328 62 F C 0.557 176.199 175.800 -0.264 0.000 1.070 62 F CA -0.909 56.961 58.000 -0.217 0.000 1.011 62 F CB 1.476 40.351 39.000 -0.208 0.000 1.226 62 F HN 0.408 nan 8.300 nan 0.000 0.491 63 G N 0.555 109.181 108.800 -0.291 0.000 2.798 63 G HA2 0.688 4.649 3.960 0.000 0.000 0.286 63 G HA3 0.688 4.649 3.960 0.000 0.000 0.286 63 G C -2.268 172.370 174.900 -0.436 0.000 1.389 63 G CA -0.931 43.998 45.100 -0.286 0.000 0.894 63 G HN 0.583 nan 8.290 nan 0.000 0.488 64 F N -1.300 118.617 119.950 -0.056 0.000 2.631 64 F HA 0.600 5.127 4.527 0.000 0.000 0.328 64 F C 0.068 175.846 175.800 -0.037 0.000 1.067 64 F CA -0.798 57.178 58.000 -0.040 0.000 0.969 64 F CB 2.219 41.183 39.000 -0.061 0.000 1.332 64 F HN 0.065 nan 8.300 nan 0.000 0.490 65 L N 3.741 125.093 121.223 0.215 0.000 2.272 65 L HA 0.435 4.776 4.340 0.000 0.000 0.284 65 L C -0.223 176.722 176.870 0.125 0.000 1.045 65 L CA -0.786 54.129 54.840 0.125 0.000 0.842 65 L CB 0.377 42.487 42.059 0.085 0.000 1.224 65 L HN 0.435 nan 8.230 nan 0.000 0.430 66 R N 1.404 121.992 120.500 0.146 0.000 2.637 66 R HA 0.381 4.722 4.340 0.000 0.000 0.269 66 R C 0.071 176.454 176.300 0.139 0.000 1.089 66 R CA -0.324 55.860 56.100 0.140 0.000 1.177 66 R CB 1.404 31.831 30.300 0.213 0.000 1.091 66 R HN 0.460 nan 8.270 nan 0.000 0.540 67 S N -0.727 114.951 115.700 -0.036 0.000 2.621 67 S HA 0.487 4.957 4.470 0.000 0.000 0.302 67 S C 0.860 175.097 174.600 -0.604 0.000 1.093 67 S CA -0.083 58.007 58.200 -0.184 0.000 1.017 67 S CB 1.659 64.775 63.200 -0.140 0.000 1.077 67 S HN 0.574 nan 8.310 nan 0.000 0.517 68 A N 2.185 124.595 122.820 -0.683 0.000 1.968 68 A HA -0.009 4.311 4.320 0.000 0.000 0.217 68 A C 1.660 178.961 177.584 -0.473 0.000 1.169 68 A CA 1.653 53.136 52.037 -0.924 0.000 0.638 68 A CB -0.790 17.954 19.000 -0.426 0.000 0.812 68 A HN 0.945 nan 8.150 nan 0.000 0.446 69 D N -0.151 120.076 120.400 -0.288 0.000 2.178 69 D HA -0.071 4.569 4.640 0.000 0.000 0.201 69 D C 1.339 177.541 176.300 -0.163 0.000 0.980 69 D CA 1.547 55.440 54.000 -0.178 0.000 0.842 69 D CB -0.721 40.002 40.800 -0.127 0.000 0.948 69 D HN 0.245 nan 8.370 nan 0.000 0.472 70 S N -0.771 114.815 115.700 -0.190 0.000 2.660 70 S HA 0.158 4.628 4.470 0.000 0.000 0.227 70 S C 0.239 174.761 174.600 -0.130 0.000 0.948 70 S CA 0.165 58.286 58.200 -0.131 0.000 0.948 70 S CB -0.219 62.921 63.200 -0.100 0.000 0.779 70 S HN 0.254 nan 8.310 nan 0.000 0.487 71 S N 0.453 116.033 115.700 -0.201 0.000 3.476 71 S HA -0.248 4.223 4.470 0.000 0.000 0.309 71 S C 0.003 174.613 174.600 0.017 0.000 1.222 71 S CA 0.870 59.005 58.200 -0.109 0.000 0.922 71 S CB -1.907 61.292 63.200 -0.000 0.000 1.023 71 S HN 0.684 nan 8.310 nan 0.000 0.591 72 Y N -3.202 117.091 120.300 -0.012 0.000 4.490 72 Y HA -0.270 4.280 4.550 0.000 0.000 0.233 72 Y C 0.695 176.583 175.900 -0.020 0.000 1.101 72 Y CA 0.724 58.816 58.100 -0.014 0.000 2.010 72 Y CB -2.260 36.196 38.460 -0.006 0.000 1.622 72 Y HN 0.526 nan 8.280 nan 0.000 0.675 73 L N -0.177 121.078 121.223 0.052 0.000 2.490 73 L HA 0.623 4.964 4.340 0.000 0.000 0.245 73 L C 1.251 178.109 176.870 -0.019 0.000 1.185 73 L CA -0.555 54.296 54.840 0.018 0.000 0.813 73 L CB 0.289 42.345 42.059 -0.005 0.000 1.233 73 L HN 0.245 nan 8.230 nan 0.000 0.489 74 A N 0.186 122.980 122.820 -0.043 0.000 2.546 74 A HA 0.444 4.764 4.320 0.000 0.000 0.243 74 A C 0.310 177.841 177.584 -0.089 0.000 1.063 74 A CA 0.468 52.445 52.037 -0.099 0.000 0.757 74 A CB -0.466 18.477 19.000 -0.095 0.000 0.991 74 A HN 0.782 nan 8.150 nan 0.000 0.503 75 G N 1.731 110.455 108.800 -0.127 0.000 2.498 75 G HA2 0.592 4.552 3.960 0.000 0.000 0.312 75 G HA3 0.592 4.552 3.960 0.000 0.000 0.312 75 G C -2.309 172.581 174.900 -0.016 0.000 1.230 75 G CA -1.338 43.725 45.100 -0.062 0.000 0.968 75 G HN 0.360 nan 8.290 nan 0.000 0.481 76 P HA 0.115 nan 4.420 nan 0.000 0.236 76 P C 0.094 177.658 177.300 0.439 0.000 1.177 76 P CA 0.704 63.984 63.100 0.299 0.000 0.773 76 P CB 0.511 32.372 31.700 0.268 0.000 0.878 77 D N -1.019 119.535 120.400 0.256 0.000 2.559 77 D HA 0.092 4.733 4.640 0.000 0.000 0.234 77 D C -0.115 176.244 176.300 0.098 0.000 1.226 77 D CA -0.041 54.103 54.000 0.240 0.000 0.830 77 D CB -0.264 40.531 40.800 -0.008 0.000 1.028 77 D HN 0.108 nan 8.370 nan 0.000 0.492 78 D N 0.164 120.619 120.400 0.092 0.000 2.398 78 D HA 0.304 4.944 4.640 0.000 0.000 0.247 78 D C 0.450 176.907 176.300 0.261 0.000 1.227 78 D CA -0.182 53.847 54.000 0.049 0.000 0.980 78 D CB 1.341 42.051 40.800 -0.151 0.000 1.106 78 D HN 0.012 nan 8.370 nan 0.000 0.493 79 I N 0.875 121.638 120.570 0.321 0.000 2.389 79 I HA 0.151 4.321 4.170 0.000 0.000 0.288 79 I C -0.657 175.683 176.117 0.373 0.000 0.999 79 I CA -1.095 60.428 61.300 0.371 0.000 1.129 79 I CB 1.140 39.260 38.000 0.200 0.000 1.288 79 I HN 0.275 nan 8.210 nan 0.000 0.444 80 Y N 7.281 127.719 120.300 0.230 0.000 2.497 80 Y HA 0.308 4.858 4.550 0.000 0.000 0.334 80 Y C -0.552 175.276 175.900 -0.119 0.000 1.199 80 Y CA 0.092 58.082 58.100 -0.183 0.000 1.425 80 Y CB 0.781 39.206 38.460 -0.058 0.000 1.291 80 Y HN 0.252 nan 8.280 nan 0.000 0.562 81 V N 6.780 126.088 119.914 -1.010 0.000 2.409 81 V HA 0.196 4.316 4.120 0.000 0.000 0.290 81 V C -0.430 175.172 176.094 -0.820 0.000 1.017 81 V CA -0.761 61.171 62.300 -0.614 0.000 0.841 81 V CB 1.084 32.715 31.823 -0.320 0.000 1.003 81 V HN 0.915 nan 8.190 nan 0.000 0.426 82 S N 5.545 120.991 115.700 -0.424 0.000 2.549 82 S HA 0.195 4.665 4.470 0.000 0.000 0.286 82 S C -1.470 173.067 174.600 -0.105 0.000 1.314 82 S CA -0.501 57.622 58.200 -0.128 0.000 1.062 82 S CB 1.001 64.270 63.200 0.117 0.000 0.865 82 S HN 0.532 nan 8.310 nan 0.000 0.498 83 P HA -0.088 nan 4.420 nan 0.000 0.219 83 P C 1.681 178.959 177.300 -0.035 0.000 1.146 83 P CA 1.170 64.267 63.100 -0.005 0.000 0.808 83 P CB -0.065 31.672 31.700 0.063 0.000 0.779 84 S N -0.805 114.876 115.700 -0.031 0.000 2.368 84 S HA -0.225 4.245 4.470 0.000 0.000 0.225 84 S C 1.952 176.475 174.600 -0.129 0.000 1.030 84 S CA 1.348 59.509 58.200 -0.064 0.000 0.999 84 S CB -0.651 62.524 63.200 -0.042 0.000 0.844 84 S HN 0.186 nan 8.310 nan 0.000 0.459 85 Q N 0.116 119.849 119.800 -0.112 0.000 2.119 85 Q HA 0.018 4.358 4.340 0.000 0.000 0.201 85 Q C 2.156 178.066 176.000 -0.151 0.000 0.972 85 Q CA 1.487 57.199 55.803 -0.151 0.000 0.847 85 Q CB -0.239 28.486 28.738 -0.021 0.000 0.903 85 Q HN 0.574 nan 8.270 nan 0.000 0.433 86 I N 0.506 121.023 120.570 -0.087 0.000 2.127 86 I HA -0.326 3.844 4.170 0.000 0.000 0.241 86 I C 2.340 178.408 176.117 -0.082 0.000 1.075 86 I CA 1.383 62.650 61.300 -0.056 0.000 1.334 86 I CB -0.240 37.726 38.000 -0.058 0.000 1.040 86 I HN 0.132 nan 8.210 nan 0.000 0.405 87 R N 0.052 120.490 120.500 -0.105 0.000 2.159 87 R HA -0.181 4.160 4.340 0.000 0.000 0.237 87 R C 2.408 178.596 176.300 -0.186 0.000 1.131 87 R CA 1.111 57.146 56.100 -0.108 0.000 0.982 87 R CB -0.334 29.912 30.300 -0.089 0.000 0.868 87 R HN 0.302 nan 8.270 nan 0.000 0.453 88 R N -0.242 120.047 120.500 -0.353 0.000 2.096 88 R HA -0.104 4.236 4.340 0.000 0.000 0.235 88 R C 0.425 176.290 176.300 -0.724 0.000 1.127 88 R CA 1.412 57.109 56.100 -0.672 0.000 0.968 88 R CB 0.163 29.796 30.300 -1.112 0.000 0.861 88 R HN 0.124 nan 8.270 nan 0.000 0.440 89 F N -0.067 119.877 119.950 -0.009 0.000 2.775 89 F HA 0.322 4.849 4.527 0.000 0.000 0.313 89 F C -0.319 175.476 175.800 -0.010 0.000 1.121 89 F CA -1.017 56.979 58.000 -0.005 0.000 1.206 89 F CB 0.077 39.075 39.000 -0.005 0.000 1.052 89 F HN -0.065 nan 8.300 nan 0.000 0.524 90 N N 0.831 119.574 118.700 0.072 0.000 2.727 90 N HA -0.224 4.516 4.740 0.000 0.000 0.249 90 N C -0.403 175.137 175.510 0.050 0.000 1.048 90 N CA 0.432 53.508 53.050 0.044 0.000 0.714 90 N CB -1.813 36.702 38.487 0.047 0.000 0.959 90 N HN 0.345 nan 8.380 nan 0.000 0.544 91 L N -0.534 120.724 121.223 0.057 0.000 2.473 91 L HA 0.295 4.635 4.340 0.000 0.000 0.268 91 L C 1.220 178.082 176.870 -0.013 0.000 1.215 91 L CA 0.283 55.141 54.840 0.030 0.000 0.823 91 L CB 0.425 42.505 42.059 0.036 0.000 1.099 91 L HN 0.254 nan 8.230 nan 0.000 0.483 92 R N -0.521 119.956 120.500 -0.037 0.000 2.817 92 R HA 0.352 4.692 4.340 0.000 0.000 0.268 92 R C -0.987 175.268 176.300 -0.075 0.000 1.027 92 R CA -0.894 55.174 56.100 -0.053 0.000 0.928 92 R CB 1.955 32.225 30.300 -0.050 0.000 1.228 92 R HN 0.529 nan 8.270 nan 0.000 0.469 93 T N 0.697 115.204 114.554 -0.079 0.000 2.908 93 T HA 0.214 4.564 4.350 0.000 0.000 0.301 93 T C 1.156 175.784 174.700 -0.120 0.000 1.019 93 T CA 1.317 63.363 62.100 -0.089 0.000 1.152 93 T CB 0.560 69.381 68.868 -0.078 0.000 0.966 93 T HN 0.900 nan 8.240 nan 0.000 0.540 94 G N 2.890 111.606 108.800 -0.138 0.000 2.238 94 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 94 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 94 G C -0.159 174.628 174.900 -0.188 0.000 0.996 94 G CA -0.463 44.526 45.100 -0.185 0.000 0.632 94 G HN 0.674 nan 8.290 nan 0.000 0.503 95 D N 1.909 122.213 120.400 -0.160 0.000 2.425 95 D HA 0.461 5.101 4.640 0.000 0.000 0.247 95 D C 0.558 176.749 176.300 -0.182 0.000 1.147 95 D CA 0.790 54.682 54.000 -0.180 0.000 0.879 95 D CB 0.992 41.711 40.800 -0.136 0.000 1.179 95 D HN 0.117 nan 8.370 nan 0.000 0.456 96 T N 3.743 118.145 114.554 -0.253 0.000 2.771 96 T HA 0.428 4.779 4.350 0.000 0.000 0.291 96 T C 0.217 174.781 174.700 -0.226 0.000 0.954 96 T CA -0.542 61.404 62.100 -0.257 0.000 1.045 96 T CB 0.501 69.103 68.868 -0.443 0.000 0.917 96 T HN 0.130 nan 8.240 nan 0.000 0.484 97 I N 1.881 122.376 120.570 -0.124 0.000 2.647 97 I HA 0.543 4.714 4.170 0.000 0.000 0.295 97 I C 0.008 176.112 176.117 -0.022 0.000 1.078 97 I CA -0.813 60.440 61.300 -0.079 0.000 1.048 97 I CB 1.936 39.910 38.000 -0.044 0.000 1.239 97 I HN 0.495 nan 8.210 nan 0.000 0.421 98 S N 1.947 117.652 115.700 0.008 0.000 2.634 98 S HA 1.008 5.478 4.470 0.000 0.000 0.296 98 S C -0.070 174.592 174.600 0.102 0.000 1.104 98 S CA -0.563 57.688 58.200 0.085 0.000 0.920 98 S CB 2.803 66.081 63.200 0.130 0.000 1.111 98 S HN 1.183 nan 8.310 nan 0.000 0.493 99 G N 0.948 109.833 108.800 0.142 0.000 2.321 99 G HA2 0.279 4.239 3.960 0.000 0.000 0.298 99 G HA3 0.279 4.239 3.960 0.000 0.000 0.298 99 G C -2.066 172.622 174.900 -0.354 0.000 1.385 99 G CA -1.039 44.079 45.100 0.030 0.000 0.856 99 G HN 0.562 nan 8.290 nan 0.000 0.584 100 K N -0.052 120.008 120.400 -0.566 0.000 2.414 100 K HA 0.470 4.790 4.320 0.000 0.000 0.272 100 K C 0.414 176.822 176.600 -0.320 0.000 0.993 100 K CA 0.337 56.159 56.287 -0.774 0.000 0.964 100 K CB 0.947 33.178 32.500 -0.448 0.000 0.925 100 K HN 0.690 nan 8.250 nan 0.000 0.487 101 I N -1.601 118.837 120.570 -0.219 0.000 3.191 101 I HA 0.562 4.732 4.170 0.000 0.000 0.313 101 I C -1.224 174.941 176.117 0.079 0.000 1.193 101 I CA -1.471 59.839 61.300 0.016 0.000 0.968 101 I CB 2.469 40.552 38.000 0.139 0.000 1.262 101 I HN 0.672 nan 8.210 nan 0.000 0.456 102 R N 2.097 122.673 120.500 0.127 0.000 2.686 102 R HA 0.753 5.093 4.340 0.000 0.000 0.283 102 R C -3.177 173.097 176.300 -0.043 0.000 0.978 102 R CA -1.756 54.375 56.100 0.052 0.000 0.897 102 R CB 1.534 31.842 30.300 0.012 0.000 1.192 102 R HN 0.307 nan 8.270 nan 0.000 0.457 103 P HA 0.162 nan 4.420 nan 0.000 0.271 103 P C -2.476 174.614 177.300 -0.350 0.000 1.244 103 P CA -1.034 61.760 63.100 -0.510 0.000 0.793 103 P CB -0.068 31.433 31.700 -0.331 0.000 0.984 104 P HA 0.205 nan 4.420 nan 0.000 0.277 104 P C -0.352 176.826 177.300 -0.203 0.000 1.240 104 P CA -0.255 62.690 63.100 -0.259 0.000 0.798 104 P CB 0.526 32.048 31.700 -0.296 0.000 0.979 105 K N 1.411 121.714 120.400 -0.161 0.000 2.155 105 K HA 0.067 4.388 4.320 0.000 0.000 0.237 105 K C 1.558 178.073 176.600 -0.141 0.000 1.040 105 K CA -0.173 56.033 56.287 -0.134 0.000 0.912 105 K CB 0.142 32.574 32.500 -0.114 0.000 1.137 105 K HN 0.594 nan 8.250 nan 0.000 0.498 106 E N -0.142 119.988 120.200 -0.116 0.000 2.153 106 E HA -0.143 4.207 4.350 0.000 0.000 0.194 106 E C 1.517 178.045 176.600 -0.119 0.000 0.988 106 E CA 1.651 57.983 56.400 -0.112 0.000 0.811 106 E CB -0.297 29.351 29.700 -0.086 0.000 0.746 106 E HN 0.698 nan 8.360 nan 0.000 0.466 107 G N 0.701 109.432 108.800 -0.116 0.000 2.539 107 G HA2 -0.067 3.894 3.960 0.000 0.000 0.215 107 G HA3 -0.067 3.894 3.960 0.000 0.000 0.215 107 G C 0.536 175.351 174.900 -0.142 0.000 1.141 107 G CA -0.226 44.805 45.100 -0.115 0.000 0.806 107 G HN 0.118 nan 8.290 nan 0.000 0.533 108 E N -0.030 120.074 120.200 -0.159 0.000 2.410 108 E HA 0.283 4.634 4.350 0.000 0.000 0.255 108 E C 0.544 176.992 176.600 -0.252 0.000 1.194 108 E CA -0.036 56.255 56.400 -0.182 0.000 0.955 108 E CB 1.040 30.642 29.700 -0.163 0.000 0.988 108 E HN 0.175 nan 8.360 nan 0.000 0.461 109 R N -0.379 119.907 120.500 -0.357 0.000 2.412 109 R HA 0.139 4.479 4.340 0.000 0.000 0.212 109 R C -0.034 175.849 176.300 -0.694 0.000 0.878 109 R CA 0.160 55.867 56.100 -0.655 0.000 1.022 109 R CB 0.588 30.274 30.300 -1.023 0.000 1.265 109 R HN 0.412 nan 8.270 nan 0.000 0.620 110 Y N -1.072 119.302 120.300 0.123 0.000 2.662 110 Y HA 0.414 4.964 4.550 0.000 0.000 0.335 110 Y C 0.205 176.286 175.900 0.301 0.000 1.066 110 Y CA -1.679 56.606 58.100 0.309 0.000 1.116 110 Y CB 0.423 39.158 38.460 0.459 0.000 1.308 110 Y HN -0.270 nan 8.280 nan 0.000 0.502 111 F N 0.622 120.790 119.950 0.363 0.000 2.480 111 F HA 0.488 5.016 4.527 0.000 0.000 0.319 111 F C 0.474 176.430 175.800 0.260 0.000 1.230 111 F CA -0.224 57.921 58.000 0.242 0.000 1.285 111 F CB 0.417 39.547 39.000 0.217 0.000 1.208 111 F HN 0.458 nan 8.300 nan 0.000 0.579 112 A N 1.613 124.646 122.820 0.354 0.000 2.374 112 A HA 0.642 4.962 4.320 0.000 0.000 0.305 112 A C -1.263 176.451 177.584 0.216 0.000 1.053 112 A CA -0.858 51.357 52.037 0.297 0.000 0.726 112 A CB 1.078 20.195 19.000 0.195 0.000 1.229 112 A HN 0.722 nan 8.150 nan 0.000 0.431 113 L N 2.067 123.397 121.223 0.177 0.000 2.433 113 L HA 0.285 4.625 4.340 0.000 0.000 0.275 113 L C 0.702 177.613 176.870 0.068 0.000 1.128 113 L CA -0.115 54.782 54.840 0.094 0.000 0.875 113 L CB -0.218 41.878 42.059 0.063 0.000 1.171 113 L HN 0.591 nan 8.230 nan 0.000 0.463 114 L N 2.080 123.317 121.223 0.023 0.000 1.989 114 L HA 0.052 4.393 4.340 0.000 0.000 0.211 114 L C 1.181 178.066 176.870 0.026 0.000 1.071 114 L CA 1.691 56.538 54.840 0.012 0.000 0.749 114 L CB -0.552 41.489 42.059 -0.031 0.000 0.890 114 L HN 0.919 nan 8.230 nan 0.000 0.431 115 K N -2.120 118.285 120.400 0.008 0.000 2.532 115 K HA 0.367 4.688 4.320 0.000 0.000 0.265 115 K C -1.165 175.464 176.600 0.049 0.000 0.948 115 K CA -0.597 55.721 56.287 0.051 0.000 0.842 115 K CB 2.712 35.240 32.500 0.046 0.000 1.392 115 K HN -0.291 nan 8.250 nan 0.000 0.436 116 V N 3.400 123.369 119.914 0.092 0.000 2.530 116 V HA 0.092 4.212 4.120 0.000 0.000 0.282 116 V C 0.504 176.579 176.094 -0.033 0.000 1.048 116 V CA -0.129 62.181 62.300 0.017 0.000 0.997 116 V CB 1.142 32.940 31.823 -0.041 0.000 0.987 116 V HN 0.764 nan 8.190 nan 0.000 0.477 117 N N 2.825 121.521 118.700 -0.007 0.000 2.684 117 N HA 0.122 4.862 4.740 0.000 0.000 0.220 117 N C 0.206 175.714 175.510 -0.004 0.000 1.037 117 N CA 0.360 53.433 53.050 0.038 0.000 0.975 117 N CB 0.645 39.231 38.487 0.165 0.000 1.426 117 N HN 0.802 nan 8.380 nan 0.000 0.450 118 E N 0.361 120.560 120.200 -0.002 0.000 2.316 118 E HA 0.347 4.698 4.350 0.000 0.000 0.254 118 E C -1.609 174.951 176.600 -0.067 0.000 0.902 118 E CA -0.321 56.072 56.400 -0.011 0.000 0.801 118 E CB 1.909 31.639 29.700 0.050 0.000 1.270 118 E HN -0.181 nan 8.360 nan 0.000 0.414 119 V N 5.389 125.255 119.914 -0.080 0.000 2.364 119 V HA 0.140 4.261 4.120 0.000 0.000 0.272 119 V C 0.291 176.346 176.094 -0.065 0.000 1.036 119 V CA -0.485 61.751 62.300 -0.107 0.000 0.880 119 V CB 1.062 32.828 31.823 -0.094 0.000 0.991 119 V HN 0.844 nan 8.190 nan 0.000 0.460 120 N N 5.269 123.759 118.700 -0.350 0.000 2.708 120 N HA -0.260 4.481 4.740 0.000 0.000 0.249 120 N C 0.056 175.412 175.510 -0.257 0.000 1.097 120 N CA 1.239 53.953 53.050 -0.559 0.000 0.710 120 N CB -0.945 37.136 38.487 -0.678 0.000 1.032 120 N HN 0.796 nan 8.380 nan 0.000 0.551 121 F N -3.096 116.937 119.950 0.138 0.000 2.893 121 F HA -0.232 4.295 4.527 0.000 0.000 0.287 121 F C 0.421 176.248 175.800 0.046 0.000 0.766 121 F CA 0.598 58.649 58.000 0.085 0.000 1.362 121 F CB -1.934 37.113 39.000 0.079 0.000 1.518 121 F HN 0.176 nan 8.300 nan 0.000 0.417 122 D N -0.596 119.884 120.400 0.133 0.000 2.583 122 D HA 0.438 5.078 4.640 0.000 0.000 0.248 122 D C -0.676 175.612 176.300 -0.019 0.000 1.209 122 D CA -1.012 52.989 54.000 0.001 0.000 0.848 122 D CB 1.296 41.962 40.800 -0.223 0.000 1.431 122 D HN 0.124 nan 8.370 nan 0.000 0.436 123 K N 2.099 122.471 120.400 -0.048 0.000 2.530 123 K HA 0.061 4.381 4.320 0.000 0.000 0.280 123 K C -1.871 174.663 176.600 -0.109 0.000 1.004 123 K CA -0.302 55.945 56.287 -0.067 0.000 1.071 123 K CB 0.758 33.224 32.500 -0.056 0.000 0.876 123 K HN 0.094 nan 8.250 nan 0.000 0.487 124 P HA -0.178 nan 4.420 nan 0.000 0.216 124 P C 0.388 177.485 177.300 -0.339 0.000 1.150 124 P CA 1.086 63.954 63.100 -0.386 0.000 0.837 124 P CB 0.175 31.425 31.700 -0.750 0.000 0.786 125 E N -0.365 119.700 120.200 -0.225 0.000 2.085 125 E HA -0.179 4.172 4.350 0.000 0.000 0.194 125 E C 1.649 178.258 176.600 0.014 0.000 0.994 125 E CA 1.072 57.445 56.400 -0.044 0.000 0.801 125 E CB -0.842 28.861 29.700 0.006 0.000 0.743 125 E HN 0.323 nan 8.360 nan 0.000 0.453 126 N N 1.045 119.737 118.700 -0.013 0.000 2.289 126 N HA -0.122 4.618 4.740 0.000 0.000 0.184 126 N C 1.619 177.152 175.510 0.039 0.000 1.016 126 N CA 1.071 54.124 53.050 0.006 0.000 0.872 126 N CB -0.374 38.098 38.487 -0.026 0.000 0.973 126 N HN 0.129 nan 8.380 nan 0.000 0.433 127 A N 1.757 124.607 122.820 0.051 0.000 2.178 127 A HA -0.165 4.155 4.320 0.000 0.000 0.218 127 A C 2.204 179.847 177.584 0.099 0.000 1.157 127 A CA 1.014 53.109 52.037 0.096 0.000 0.689 127 A CB -0.461 18.588 19.000 0.082 0.000 0.787 127 A HN 0.505 nan 8.150 nan 0.000 0.465 128 R N -0.966 119.599 120.500 0.108 0.000 2.093 128 R HA 0.027 4.367 4.340 0.000 0.000 0.224 128 R C 1.004 177.346 176.300 0.071 0.000 1.101 128 R CA 1.457 57.624 56.100 0.111 0.000 0.979 128 R CB -0.396 29.985 30.300 0.136 0.000 0.877 128 R HN 0.317 nan 8.270 nan 0.000 0.441 129 N N 0.387 119.122 118.700 0.058 0.000 2.299 129 N HA 0.045 4.785 4.740 0.000 0.000 0.187 129 N C -0.277 175.256 175.510 0.038 0.000 1.099 129 N CA 0.137 53.212 53.050 0.041 0.000 0.867 129 N CB 0.272 38.778 38.487 0.032 0.000 0.974 129 N HN 0.090 nan 8.380 nan 0.000 0.477 130 K N 1.326 121.757 120.400 0.051 0.000 2.397 130 K HA 0.001 4.322 4.320 0.000 0.000 0.265 130 K C 0.326 176.952 176.600 0.044 0.000 0.982 130 K CA -0.292 56.029 56.287 0.056 0.000 0.931 130 K CB 0.655 33.213 32.500 0.097 0.000 0.943 130 K HN 0.001 nan 8.250 nan 0.000 0.501 131 I N 2.080 122.670 120.570 0.034 0.000 2.720 131 I HA 0.088 4.259 4.170 0.000 0.000 0.287 131 I C -0.157 175.978 176.117 0.030 0.000 1.090 131 I CA -0.190 61.121 61.300 0.019 0.000 1.384 131 I CB 0.515 38.512 38.000 -0.005 0.000 1.420 131 I HN 0.374 nan 8.210 nan 0.000 0.575 132 L N 6.669 127.909 121.223 0.028 0.000 2.357 132 L HA 0.219 4.560 4.340 0.000 0.000 0.273 132 L C 0.747 177.659 176.870 0.071 0.000 1.080 132 L CA -0.301 54.574 54.840 0.059 0.000 0.803 132 L CB 0.952 43.042 42.059 0.052 0.000 1.174 132 L HN 0.695 nan 8.230 nan 0.000 0.443 133 F N 1.519 121.449 119.950 -0.033 0.000 2.065 133 F HA -0.283 4.244 4.527 0.000 0.000 0.298 133 F C 1.987 177.762 175.800 -0.043 0.000 1.112 133 F CA 2.093 60.067 58.000 -0.043 0.000 1.212 133 F CB 0.234 39.200 39.000 -0.057 0.000 0.975 133 F HN 0.612 nan 8.300 nan 0.000 0.476 134 E N -0.390 119.952 120.200 0.236 0.000 2.409 134 E HA -0.149 4.201 4.350 0.000 0.000 0.198 134 E C 1.154 177.766 176.600 0.020 0.000 1.024 134 E CA 0.993 57.471 56.400 0.131 0.000 0.861 134 E CB -0.409 29.355 29.700 0.106 0.000 0.788 134 E HN 0.383 nan 8.360 nan 0.000 0.521 135 N N 0.040 118.737 118.700 -0.006 0.000 2.236 135 N HA 0.119 4.859 4.740 0.000 0.000 0.196 135 N C -0.216 175.250 175.510 -0.073 0.000 1.114 135 N CA 0.007 53.039 53.050 -0.030 0.000 0.859 135 N CB 0.526 39.006 38.487 -0.011 0.000 0.982 135 N HN 0.179 nan 8.380 nan 0.000 0.493 136 L N 0.510 121.650 121.223 -0.138 0.000 2.452 136 L HA 0.122 4.462 4.340 0.000 0.000 0.267 136 L C 1.066 177.842 176.870 -0.157 0.000 1.188 136 L CA 0.123 54.855 54.840 -0.180 0.000 0.821 136 L CB 0.751 42.617 42.059 -0.321 0.000 1.102 136 L HN -0.104 nan 8.230 nan 0.000 0.470 137 T N 3.583 118.059 114.554 -0.131 0.000 2.738 137 T HA 0.418 4.768 4.350 0.000 0.000 0.298 137 T C -2.350 172.271 174.700 -0.130 0.000 0.962 137 T CA -1.635 60.399 62.100 -0.110 0.000 0.972 137 T CB 0.814 69.634 68.868 -0.079 0.000 0.928 137 T HN 0.256 nan 8.240 nan 0.000 0.474 138 P HA 0.662 nan 4.420 nan 0.000 0.279 138 P C -0.623 176.584 177.300 -0.155 0.000 1.276 138 P CA -0.621 62.382 63.100 -0.161 0.000 0.801 138 P CB 0.891 32.491 31.700 -0.167 0.000 1.127 139 L N -2.082 119.033 121.223 -0.180 0.000 2.947 139 L HA 0.368 4.709 4.340 0.000 0.000 0.272 139 L C -0.459 176.256 176.870 -0.259 0.000 1.071 139 L CA -0.808 53.916 54.840 -0.192 0.000 0.987 139 L CB 1.144 43.151 42.059 -0.088 0.000 1.577 139 L HN 0.392 nan 8.230 nan 0.000 0.373 140 H N -0.394 118.649 119.070 -0.046 0.000 2.488 140 H HA 0.542 5.099 4.556 0.000 0.000 0.347 140 H C 0.019 175.320 175.328 -0.045 0.000 1.174 140 H CA -0.040 55.982 56.048 -0.043 0.000 1.307 140 H CB 1.360 31.101 29.762 -0.035 0.000 1.517 140 H HN 0.611 nan 8.280 nan 0.000 0.554 141 A N 2.191 125.063 122.820 0.087 0.000 2.524 141 A HA -0.087 4.233 4.320 0.000 0.000 0.271 141 A C 0.623 178.219 177.584 0.020 0.000 1.097 141 A CA -0.117 51.933 52.037 0.022 0.000 0.791 141 A CB -0.408 18.596 19.000 0.006 0.000 1.028 141 A HN 0.769 nan 8.150 nan 0.000 0.518 142 N N 1.133 119.836 118.700 0.005 0.000 2.278 142 N HA 0.004 4.745 4.740 0.000 0.000 0.181 142 N C 0.619 176.127 175.510 -0.005 0.000 1.023 142 N CA 0.979 54.030 53.050 0.002 0.000 0.862 142 N CB -0.135 38.350 38.487 -0.002 0.000 1.003 142 N HN 0.557 nan 8.380 nan 0.000 0.431 143 S N 0.792 116.486 115.700 -0.009 0.000 2.585 143 S HA 0.228 4.699 4.470 0.000 0.000 0.273 143 S C 0.235 174.829 174.600 -0.009 0.000 1.339 143 S CA -0.316 57.881 58.200 -0.005 0.000 1.028 143 S CB 1.241 64.436 63.200 -0.007 0.000 0.906 143 S HN 0.113 nan 8.310 nan 0.000 0.528 144 R N 1.690 122.194 120.500 0.007 0.000 2.562 144 R HA 0.434 4.775 4.340 0.000 0.000 0.298 144 R C -1.430 174.887 176.300 0.029 0.000 0.961 144 R CA -0.611 55.494 56.100 0.007 0.000 0.881 144 R CB 0.763 31.070 30.300 0.012 0.000 1.159 144 R HN 0.618 nan 8.270 nan 0.000 0.450 145 L N 5.127 126.347 121.223 -0.005 0.000 2.335 145 L HA 0.457 4.797 4.340 0.000 0.000 0.268 145 L C 0.976 177.905 176.870 0.098 0.000 1.037 145 L CA -0.606 54.235 54.840 0.002 0.000 0.895 145 L CB 1.128 43.050 42.059 -0.230 0.000 1.266 145 L HN 0.437 nan 8.230 nan 0.000 0.439 149 R N -0.942 119.524 120.500 -0.056 0.000 2.774 149 R HA 0.592 4.932 4.340 0.000 0.000 0.272 149 R C -0.278 175.973 176.300 -0.081 0.000 1.000 149 R CA -0.446 55.588 56.100 -0.111 0.000 0.906 149 R CB 2.110 32.323 30.300 -0.145 0.000 1.227 149 R HN 0.652 nan 8.270 nan 0.000 0.468 150 G N 0.496 109.236 108.800 -0.101 0.000 3.678 150 G HA2 0.048 4.008 3.960 0.000 0.000 0.287 150 G HA3 0.048 4.008 3.960 0.000 0.000 0.287 150 G C -0.266 174.609 174.900 -0.042 0.000 1.280 150 G CA -0.183 44.882 45.100 -0.058 0.000 1.118 150 G HN 0.414 nan 8.290 nan 0.000 0.563 151 N N 0.224 118.901 118.700 -0.038 0.000 2.159 151 N HA 0.114 4.854 4.740 0.000 0.000 0.217 151 N C 1.344 176.856 175.510 0.004 0.000 1.223 151 N CA 0.208 53.251 53.050 -0.012 0.000 0.896 151 N CB 0.861 39.345 38.487 -0.005 0.000 1.064 151 N HN 0.288 nan 8.380 nan 0.000 0.518 152 G N 1.486 110.287 108.800 0.002 0.000 2.369 152 G HA2 -0.271 3.690 3.960 0.000 0.000 0.286 152 G HA3 -0.271 3.690 3.960 0.000 0.000 0.286 152 G C -0.227 174.684 174.900 0.017 0.000 0.938 152 G CA 0.618 45.724 45.100 0.011 0.000 1.271 152 G HN 0.242 nan 8.290 nan 0.000 0.488 153 S N -0.335 115.377 115.700 0.020 0.000 2.610 153 S HA 0.502 4.972 4.470 0.000 0.000 0.273 153 S C 1.636 176.255 174.600 0.031 0.000 1.274 153 S CA -0.069 58.148 58.200 0.028 0.000 1.023 153 S CB 1.510 64.732 63.200 0.035 0.000 0.962 153 S HN 0.449 nan 8.310 nan 0.000 0.523 154 T N 1.762 116.336 114.554 0.033 0.000 3.025 154 T HA -0.076 4.275 4.350 0.000 0.000 0.270 154 T C 0.967 175.693 174.700 0.043 0.000 1.126 154 T CA 1.278 63.400 62.100 0.037 0.000 1.105 154 T CB -0.201 68.689 68.868 0.037 0.000 0.884 154 T HN 0.553 nan 8.240 nan 0.000 0.522 155 E N 0.657 120.881 120.200 0.039 0.000 2.251 155 E HA 0.050 4.400 4.350 0.000 0.000 0.194 155 E C 1.831 178.456 176.600 0.042 0.000 0.964 155 E CA 0.143 56.566 56.400 0.040 0.000 0.868 155 E CB -0.215 29.506 29.700 0.036 0.000 0.828 155 E HN 0.147 nan 8.360 nan 0.000 0.481 156 D N 0.571 120.993 120.400 0.037 0.000 2.265 156 D HA -0.139 4.501 4.640 0.000 0.000 0.208 156 D C 1.596 177.919 176.300 0.039 0.000 0.977 156 D CA 0.654 54.672 54.000 0.031 0.000 0.871 156 D CB 0.030 40.841 40.800 0.018 0.000 0.925 156 D HN 0.144 nan 8.370 nan 0.000 0.485 157 L N -0.063 121.188 121.223 0.046 0.000 1.990 157 L HA -0.233 4.107 4.340 0.000 0.000 0.213 157 L C 2.572 179.484 176.870 0.069 0.000 1.072 157 L CA 1.745 56.618 54.840 0.056 0.000 0.755 157 L CB -0.930 41.166 42.059 0.061 0.000 0.889 157 L HN 0.047 nan 8.230 nan 0.000 0.432 158 T N -0.198 114.399 114.554 0.071 0.000 2.684 158 T HA -0.231 4.119 4.350 0.000 0.000 0.267 158 T C 2.018 176.760 174.700 0.070 0.000 1.036 158 T CA 1.349 63.496 62.100 0.077 0.000 1.148 158 T CB -0.463 68.443 68.868 0.064 0.000 0.863 158 T HN 0.461 nan 8.240 nan 0.000 0.436 159 A N 1.727 124.581 122.820 0.056 0.000 1.892 159 A HA -0.199 4.122 4.320 0.000 0.000 0.218 159 A C 2.409 180.026 177.584 0.055 0.000 1.188 159 A CA 2.016 54.084 52.037 0.050 0.000 0.631 159 A CB -0.624 18.399 19.000 0.038 0.000 0.822 159 A HN 0.378 nan 8.150 nan 0.000 0.447 160 R N -0.900 119.634 120.500 0.056 0.000 2.070 160 R HA -0.073 4.267 4.340 0.000 0.000 0.232 160 R C 2.081 178.435 176.300 0.091 0.000 1.138 160 R CA 1.580 57.718 56.100 0.062 0.000 0.936 160 R CB -0.735 29.599 30.300 0.055 0.000 0.839 160 R HN 0.334 nan 8.270 nan 0.000 0.429 161 V N 1.361 121.339 119.914 0.107 0.000 2.370 161 V HA -0.281 3.840 4.120 0.000 0.000 0.252 161 V C 2.164 178.352 176.094 0.157 0.000 1.068 161 V CA 1.848 64.241 62.300 0.155 0.000 1.061 161 V CB -0.565 31.352 31.823 0.157 0.000 0.656 161 V HN 0.297 nan 8.190 nan 0.000 0.455 162 L N 0.121 121.410 121.223 0.109 0.000 2.056 162 L HA -0.139 4.201 4.340 0.000 0.000 0.207 162 L C 2.114 179.027 176.870 0.072 0.000 1.078 162 L CA 2.027 56.918 54.840 0.084 0.000 0.749 162 L CB -0.940 41.159 42.059 0.065 0.000 0.901 162 L HN 0.263 nan 8.230 nan 0.000 0.433 163 D N -0.505 119.937 120.400 0.071 0.000 2.158 163 D HA -0.200 4.441 4.640 0.000 0.000 0.197 163 D C 2.195 178.538 176.300 0.073 0.000 0.995 163 D CA 1.744 55.779 54.000 0.059 0.000 0.846 163 D CB 0.003 40.833 40.800 0.050 0.000 0.941 163 D HN 0.403 nan 8.370 nan 0.000 0.456 164 L N -0.225 121.069 121.223 0.119 0.000 2.202 164 L HA 0.090 4.430 4.340 0.000 0.000 0.205 164 L C 2.483 179.438 176.870 0.142 0.000 1.083 164 L CA 0.608 55.549 54.840 0.168 0.000 0.790 164 L CB -0.248 41.962 42.059 0.252 0.000 0.942 164 L HN -0.080 nan 8.230 nan 0.000 0.452 165 A N 0.077 122.953 122.820 0.092 0.000 1.854 165 A HA -0.052 4.268 4.320 0.000 0.000 0.214 165 A C 1.211 178.729 177.584 -0.111 0.000 1.192 165 A CA 1.429 53.357 52.037 -0.182 0.000 0.611 165 A CB -0.247 18.666 19.000 -0.143 0.000 0.832 165 A HN 0.427 nan 8.150 nan 0.000 0.442 166 S N -0.508 115.178 115.700 -0.022 0.000 2.620 166 S HA 0.560 5.030 4.470 0.000 0.000 0.244 166 S C -3.260 171.348 174.600 0.013 0.000 1.192 166 S CA -1.560 56.637 58.200 -0.005 0.000 1.148 166 S CB 1.377 64.581 63.200 0.007 0.000 1.106 166 S HN 0.047 nan 8.310 nan 0.000 0.474 167 P HA 0.310 nan 4.420 nan 0.000 0.266 167 P C -0.740 176.563 177.300 0.006 0.000 1.195 167 P CA -0.084 63.023 63.100 0.012 0.000 0.768 167 P CB 0.363 32.068 31.700 0.007 0.000 0.838 168 I N 1.897 122.468 120.570 0.002 0.000 2.436 168 I HA 0.556 4.727 4.170 0.000 0.000 0.289 168 I C 0.845 176.945 176.117 -0.029 0.000 1.010 168 I CA -0.297 60.996 61.300 -0.011 0.000 1.098 168 I CB 2.171 40.164 38.000 -0.012 0.000 1.266 168 I HN 0.373 nan 8.210 nan 0.000 0.434 169 G N 4.889 113.668 108.800 -0.035 0.000 3.108 169 G HA2 0.565 4.525 3.960 0.000 0.000 0.268 169 G HA3 0.565 4.525 3.960 0.000 0.000 0.268 169 G C -0.735 174.125 174.900 -0.067 0.000 1.361 169 G CA -0.923 44.149 45.100 -0.046 0.000 1.047 169 G HN 0.464 nan 8.290 nan 0.000 0.540 170 R N -0.427 120.034 120.500 -0.066 0.000 2.347 170 R HA 0.424 4.764 4.340 0.000 0.000 0.304 170 R C 0.945 177.208 176.300 -0.062 0.000 1.072 170 R CA 1.051 57.108 56.100 -0.072 0.000 0.980 170 R CB 0.827 31.091 30.300 -0.060 0.000 0.986 170 R HN 1.192 nan 8.270 nan 0.000 0.448 171 G N 2.213 110.970 108.800 -0.072 0.000 2.141 171 G HA2 -0.279 3.682 3.960 0.000 0.000 0.231 171 G HA3 -0.279 3.682 3.960 0.000 0.000 0.231 171 G C 0.025 174.872 174.900 -0.088 0.000 0.984 171 G CA -0.258 44.794 45.100 -0.080 0.000 0.660 171 G HN 0.514 nan 8.290 nan 0.000 0.525 172 Q N 0.313 120.066 119.800 -0.078 0.000 2.271 172 Q HA 0.464 4.804 4.340 0.000 0.000 0.273 172 Q C 0.763 176.692 176.000 -0.118 0.000 1.051 172 Q CA 0.054 55.815 55.803 -0.071 0.000 0.901 172 Q CB 0.265 28.975 28.738 -0.046 0.000 1.174 172 Q HN 0.441 nan 8.270 nan 0.000 0.385 173 R N 3.107 123.514 120.500 -0.154 0.000 2.755 173 R HA 0.520 4.860 4.340 0.000 0.000 0.268 173 R C -0.618 175.597 176.300 -0.141 0.000 1.295 173 R CA -0.099 55.810 56.100 -0.319 0.000 1.379 173 R CB -0.133 29.888 30.300 -0.465 0.000 1.170 173 R HN 0.722 nan 8.270 nan 0.000 0.584 174 G N 2.344 111.147 108.800 0.004 0.000 2.511 174 G HA2 0.599 4.559 3.960 0.000 0.000 0.318 174 G HA3 0.599 4.559 3.960 0.000 0.000 0.318 174 G C -1.282 173.782 174.900 0.272 0.000 1.210 174 G CA -0.707 44.484 45.100 0.151 0.000 0.969 174 G HN 0.364 nan 8.290 nan 0.000 0.484 175 L N 0.174 121.519 121.223 0.202 0.000 2.386 175 L HA 0.450 4.790 4.340 0.000 0.000 0.271 175 L C -1.009 175.880 176.870 0.032 0.000 0.993 175 L CA -0.838 54.068 54.840 0.109 0.000 0.819 175 L CB 2.456 44.543 42.059 0.047 0.000 1.294 175 L HN 0.256 nan 8.230 nan 0.000 0.414 176 I N 3.674 124.245 120.570 0.002 0.000 2.307 176 I HA 0.242 4.413 4.170 0.000 0.000 0.287 176 I C -0.156 175.913 176.117 -0.081 0.000 1.054 176 I CA -0.191 61.091 61.300 -0.030 0.000 1.218 176 I CB 1.264 39.261 38.000 -0.004 0.000 1.398 176 I HN 0.107 nan 8.210 nan 0.000 0.475 177 V N 5.815 125.612 119.914 -0.195 0.000 2.439 177 V HA 0.948 5.069 4.120 0.000 0.000 0.282 177 V C 0.315 176.287 176.094 -0.204 0.000 1.039 177 V CA -0.458 61.678 62.300 -0.274 0.000 0.913 177 V CB 0.950 32.411 31.823 -0.603 0.000 0.983 177 V HN 0.856 nan 8.190 nan 0.000 0.460 178 A N 5.874 128.613 122.820 -0.136 0.000 2.549 178 A HA 0.810 5.130 4.320 0.000 0.000 0.291 178 A C -3.292 174.257 177.584 -0.059 0.000 1.034 178 A CA -1.014 50.984 52.037 -0.065 0.000 0.655 178 A CB 1.208 20.197 19.000 -0.018 0.000 1.299 178 A HN 0.571 nan 8.150 nan 0.000 0.427 179 P HA 0.515 nan 4.420 nan 0.000 0.289 179 P C -2.676 174.620 177.300 -0.006 0.000 1.299 179 P CA -1.299 61.787 63.100 -0.023 0.000 0.766 179 P CB -0.413 31.281 31.700 -0.010 0.000 1.226 180 P HA 0.138 nan 4.420 nan 0.000 0.275 180 P C -0.713 176.600 177.300 0.021 0.000 1.227 180 P CA 0.123 63.227 63.100 0.006 0.000 0.781 180 P CB 0.064 31.765 31.700 0.002 0.000 0.906 181 K N 1.103 121.518 120.400 0.026 0.000 3.372 181 K HA -0.156 4.165 4.320 0.000 0.000 0.272 181 K C 0.188 176.838 176.600 0.083 0.000 1.037 181 K CA 0.583 56.898 56.287 0.047 0.000 0.777 181 K CB -1.841 30.690 32.500 0.052 0.000 1.347 181 K HN 0.589 nan 8.250 nan 0.000 0.460 182 A N -0.334 122.531 122.820 0.074 0.000 2.551 182 A HA 0.532 4.853 4.320 0.000 0.000 0.252 182 A C 1.250 178.908 177.584 0.124 0.000 1.199 182 A CA 0.889 52.997 52.037 0.119 0.000 0.972 182 A CB 0.755 19.801 19.000 0.076 0.000 1.153 182 A HN 1.034 nan 8.150 nan 0.000 0.559 183 G N 0.308 109.128 108.800 0.034 0.000 2.141 183 G HA2 -0.283 3.677 3.960 0.000 0.000 0.231 183 G HA3 -0.283 3.677 3.960 0.000 0.000 0.231 183 G C 0.907 175.797 174.900 -0.017 0.000 0.984 183 G CA 0.879 45.953 45.100 -0.042 0.000 0.660 183 G HN 0.539 nan 8.290 nan 0.000 0.525 184 K N -0.041 120.358 120.400 -0.001 0.000 1.965 184 K HA 0.009 4.329 4.320 0.000 0.000 0.214 184 K C 1.843 178.437 176.600 -0.010 0.000 1.046 184 K CA 1.747 58.032 56.287 -0.003 0.000 0.944 184 K CB -0.362 32.135 32.500 -0.006 0.000 0.726 184 K HN 0.362 nan 8.250 nan 0.000 0.441 188 L N 0.622 121.848 121.223 0.006 0.000 2.079 188 L HA -0.216 4.124 4.340 0.000 0.000 0.210 188 L C 2.346 179.223 176.870 0.012 0.000 1.081 188 L CA 2.058 56.905 54.840 0.012 0.000 0.752 188 L CB -0.200 41.866 42.059 0.011 0.000 0.896 188 L HN 0.508 nan 8.230 nan 0.000 0.433 189 Q N -0.381 119.421 119.800 0.003 0.000 2.045 189 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 189 Q C 2.010 178.018 176.000 0.013 0.000 0.991 189 Q CA 1.873 57.678 55.803 0.003 0.000 0.851 189 Q CB -0.307 28.425 28.738 -0.009 0.000 0.911 189 Q HN 0.591 nan 8.270 nan 0.000 0.418 190 N N 0.498 119.206 118.700 0.013 0.000 2.043 190 N HA -0.174 4.566 4.740 0.000 0.000 0.193 190 N C 2.008 177.540 175.510 0.038 0.000 1.037 190 N CA 1.307 54.372 53.050 0.026 0.000 0.851 190 N CB -0.230 38.271 38.487 0.024 0.000 1.027 190 N HN 0.226 nan 8.380 nan 0.000 0.422 191 I N 1.536 122.127 120.570 0.034 0.000 2.151 191 I HA -0.296 3.874 4.170 0.000 0.000 0.243 191 I C 2.580 178.725 176.117 0.045 0.000 1.080 191 I CA 1.126 62.450 61.300 0.039 0.000 1.339 191 I CB -0.530 37.489 38.000 0.031 0.000 1.039 191 I HN 0.119 nan 8.210 nan 0.000 0.409 192 A N -0.037 122.806 122.820 0.038 0.000 1.917 192 A HA -0.310 4.010 4.320 0.000 0.000 0.219 192 A C 2.321 179.938 177.584 0.054 0.000 1.182 192 A CA 1.969 54.030 52.037 0.040 0.000 0.633 192 A CB -0.789 18.227 19.000 0.028 0.000 0.819 192 A HN 0.518 nan 8.150 nan 0.000 0.448 193 Q N -0.167 119.666 119.800 0.056 0.000 2.030 193 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 193 Q C 2.425 178.499 176.000 0.124 0.000 0.986 193 Q CA 2.391 58.239 55.803 0.075 0.000 0.843 193 Q CB -0.217 28.562 28.738 0.069 0.000 0.904 193 Q HN 0.804 nan 8.270 nan 0.000 0.420 194 S N -0.414 115.356 115.700 0.116 0.000 2.481 194 S HA -0.044 4.427 4.470 0.000 0.000 0.231 194 S C 1.832 176.525 174.600 0.155 0.000 0.996 194 S CA 0.361 58.641 58.200 0.133 0.000 0.942 194 S CB -0.106 63.143 63.200 0.081 0.000 0.768 194 S HN 0.304 nan 8.310 nan 0.000 0.520 195 I N 2.148 122.800 120.570 0.136 0.000 2.406 195 I HA 0.105 4.275 4.170 0.000 0.000 0.249 195 I C 2.809 179.027 176.117 0.169 0.000 1.122 195 I CA 1.126 62.521 61.300 0.158 0.000 1.431 195 I CB -1.638 36.415 38.000 0.087 0.000 1.087 195 I HN 0.463 nan 8.210 nan 0.000 0.424 196 A N -1.243 121.654 122.820 0.128 0.000 2.206 196 A HA -0.153 4.167 4.320 0.000 0.000 0.211 196 A C 2.120 179.783 177.584 0.132 0.000 1.158 196 A CA 0.577 52.673 52.037 0.098 0.000 0.761 196 A CB -0.631 18.396 19.000 0.045 0.000 0.801 196 A HN 0.524 nan 8.150 nan 0.000 0.473 197 Y N -1.245 119.068 120.300 0.023 0.000 2.481 197 Y HA 0.085 4.635 4.550 0.000 0.000 0.258 197 Y C 1.314 177.199 175.900 -0.025 0.000 1.103 197 Y CA 0.113 58.214 58.100 0.001 0.000 1.287 197 Y CB 0.615 39.078 38.460 0.004 0.000 1.108 197 Y HN 0.331 nan 8.280 nan 0.000 0.529 198 N N -0.974 117.814 118.700 0.147 0.000 2.193 198 N HA 0.088 4.828 4.740 0.000 0.000 0.210 198 N C -1.062 174.228 175.510 -0.366 0.000 1.215 198 N CA 0.414 53.406 53.050 -0.098 0.000 0.901 198 N CB 0.476 38.906 38.487 -0.095 0.000 1.060 198 N HN 0.255 nan 8.380 nan 0.000 0.508 199 H N -1.280 117.824 119.070 0.057 0.000 2.600 199 H HA 0.269 4.826 4.556 0.001 0.000 0.224 199 H C -2.042 173.303 175.328 0.028 0.000 1.413 199 H CA -0.910 55.158 56.048 0.033 0.000 1.401 199 H CB 1.405 31.180 29.762 0.022 0.000 1.772 199 H HN -0.030 nan 8.280 nan 0.000 0.528 200 P HA -0.136 nan 4.420 nan 0.000 0.225 200 P C 1.154 178.478 177.300 0.040 0.000 1.148 200 P CA 0.997 64.126 63.100 0.049 0.000 0.779 200 P CB 0.363 32.076 31.700 0.021 0.000 0.780 201 D N -1.668 118.768 120.400 0.059 0.000 2.317 201 D HA -0.069 4.571 4.640 0.000 0.000 0.211 201 D C 0.103 176.432 176.300 0.048 0.000 0.966 201 D CA 0.289 54.316 54.000 0.045 0.000 0.876 201 D CB -0.941 39.892 40.800 0.054 0.000 0.927 201 D HN 0.096 nan 8.370 nan 0.000 0.519 202 C N 1.223 120.565 119.300 0.070 0.000 2.401 202 C HA 0.441 4.901 4.460 0.000 0.000 0.365 202 C C 0.499 175.506 174.990 0.029 0.000 1.250 202 C CA -0.998 58.045 59.018 0.042 0.000 2.131 202 C CB 1.456 29.213 27.740 0.029 0.000 2.445 202 C HN 0.056 nan 8.230 nan 0.000 0.550 203 V N 5.410 125.338 119.914 0.022 0.000 2.405 203 V HA 0.180 4.301 4.120 0.000 0.000 0.264 203 V C 0.248 176.356 176.094 0.023 0.000 1.048 203 V CA -0.023 62.291 62.300 0.023 0.000 0.966 203 V CB 0.238 32.084 31.823 0.040 0.000 1.015 203 V HN 0.668 nan 8.190 nan 0.000 0.477 207 L N 6.504 127.766 121.223 0.065 0.000 2.262 207 L HA 0.695 5.036 4.340 0.000 0.000 0.288 207 L C -0.773 176.113 176.870 0.025 0.000 1.035 207 L CA 0.170 55.049 54.840 0.065 0.000 0.820 207 L CB 1.028 43.158 42.059 0.118 0.000 1.204 207 L HN 0.569 nan 8.230 nan 0.000 0.424 208 L N 6.457 127.677 121.223 -0.005 0.000 2.287 208 L HA 0.524 4.864 4.340 0.000 0.000 0.287 208 L C -0.714 176.104 176.870 -0.087 0.000 1.022 208 L CA -0.573 54.242 54.840 -0.041 0.000 0.814 208 L CB 1.505 43.538 42.059 -0.043 0.000 1.217 208 L HN 0.457 nan 8.230 nan 0.000 0.420 209 I N 3.288 123.777 120.570 -0.134 0.000 2.418 209 I HA 0.223 4.393 4.170 0.000 0.000 0.287 209 I C 0.328 176.253 176.117 -0.321 0.000 1.008 209 I CA 0.002 61.141 61.300 -0.268 0.000 1.104 209 I CB 1.392 39.220 38.000 -0.286 0.000 1.264 209 I HN 0.673 nan 8.210 nan 0.000 0.438 210 D N 3.149 123.280 120.400 -0.447 0.000 3.041 210 D HA -0.177 4.463 4.640 0.000 0.000 0.220 210 D C 0.427 176.734 176.300 0.012 0.000 1.157 210 D CA 1.175 55.033 54.000 -0.237 0.000 0.876 210 D CB 0.104 40.758 40.800 -0.242 0.000 1.107 210 D HN 0.522 nan 8.370 nan 0.000 0.422 211 E N -0.371 119.802 120.200 -0.044 0.000 2.601 211 E HA 0.435 4.785 4.350 0.000 0.000 0.250 211 E C 0.689 177.277 176.600 -0.020 0.000 1.099 211 E CA -0.545 55.882 56.400 0.044 0.000 0.968 211 E CB 0.569 30.264 29.700 -0.008 0.000 1.290 211 E HN 0.208 nan 8.360 nan 0.000 0.505 212 R N 0.857 121.405 120.500 0.080 0.000 2.594 212 R HA 0.109 4.450 4.340 0.000 0.000 0.272 212 R C -1.635 174.569 176.300 -0.159 0.000 1.074 212 R CA -1.282 54.862 56.100 0.074 0.000 1.105 212 R CB -0.144 30.266 30.300 0.184 0.000 1.008 212 R HN 0.205 nan 8.270 nan 0.000 0.472 213 P HA -0.102 nan 4.420 nan 0.000 0.219 213 P C 0.208 177.455 177.300 -0.089 0.000 1.150 213 P CA 1.135 64.109 63.100 -0.209 0.000 0.814 213 P CB 0.322 31.904 31.700 -0.196 0.000 0.787 214 E N 0.293 120.472 120.200 -0.036 0.000 2.072 214 E HA -0.140 4.210 4.350 0.000 0.000 0.190 214 E C 1.869 178.457 176.600 -0.019 0.000 0.982 214 E CA 0.929 57.321 56.400 -0.015 0.000 0.803 214 E CB -0.851 28.855 29.700 0.010 0.000 0.755 214 E HN 0.380 nan 8.360 nan 0.000 0.453 215 E N 0.681 120.871 120.200 -0.016 0.000 2.209 215 E HA -0.162 4.188 4.350 0.000 0.000 0.196 215 E C 1.974 178.558 176.600 -0.028 0.000 0.993 215 E CA 1.084 57.473 56.400 -0.017 0.000 0.819 215 E CB -0.052 29.642 29.700 -0.010 0.000 0.745 215 E HN 0.111 nan 8.360 nan 0.000 0.477 216 V N 0.636 120.523 119.914 -0.044 0.000 2.244 216 V HA -0.250 3.870 4.120 0.000 0.000 0.244 216 V C 2.502 178.575 176.094 -0.035 0.000 1.042 216 V CA 2.177 64.449 62.300 -0.047 0.000 1.006 216 V CB -0.854 30.927 31.823 -0.069 0.000 0.641 216 V HN 0.338 nan 8.190 nan 0.000 0.446 217 T N -0.732 113.801 114.554 -0.035 0.000 2.746 217 T HA -0.175 4.175 4.350 0.000 0.000 0.267 217 T C 1.055 175.742 174.700 -0.021 0.000 1.039 217 T CA 1.465 63.549 62.100 -0.027 0.000 1.142 217 T CB -0.194 68.659 68.868 -0.025 0.000 0.866 217 T HN 0.624 nan 8.240 nan 0.000 0.444 221 R N 0.008 120.498 120.500 -0.016 0.000 2.310 221 R HA 0.240 4.580 4.340 0.000 0.000 0.202 221 R C 0.635 176.925 176.300 -0.016 0.000 0.933 221 R CA 0.415 56.505 56.100 -0.017 0.000 1.054 221 R CB 0.500 30.791 30.300 -0.017 0.000 0.985 221 R HN 0.110 nan 8.270 nan 0.000 0.489 222 L N -0.742 120.473 121.223 -0.014 0.000 2.966 222 L HA 0.175 4.515 4.340 0.000 0.000 0.262 222 L C -0.010 176.854 176.870 -0.009 0.000 1.165 222 L CA 0.039 54.872 54.840 -0.012 0.000 0.978 222 L CB 1.215 43.269 42.059 -0.009 0.000 1.337 222 L HN -0.126 nan 8.230 nan 0.000 0.563 223 V N -3.691 116.218 119.914 -0.008 0.000 2.994 223 V HA 0.558 4.679 4.120 0.000 0.000 0.318 223 V C -0.155 175.935 176.094 -0.008 0.000 1.085 223 V CA -0.912 61.386 62.300 -0.003 0.000 0.998 223 V CB 1.868 33.694 31.823 0.005 0.000 1.063 223 V HN 0.052 nan 8.190 nan 0.000 0.447 224 K N 1.973 122.370 120.400 -0.005 0.000 2.478 224 K HA 0.700 5.021 4.320 0.000 0.000 0.236 224 K C 0.098 176.697 176.600 -0.001 0.000 1.021 224 K CA 0.302 56.583 56.287 -0.011 0.000 1.010 224 K CB 0.928 33.416 32.500 -0.021 0.000 1.331 224 K HN 1.366 nan 8.250 nan 0.000 0.470 225 G N 1.760 110.561 108.800 0.002 0.000 2.291 225 G HA2 -0.105 3.856 3.960 0.000 0.000 0.249 225 G HA3 -0.105 3.856 3.960 0.000 0.000 0.249 225 G C -1.480 173.433 174.900 0.022 0.000 1.340 225 G CA -0.956 44.151 45.100 0.012 0.000 1.017 225 G HN 0.402 nan 8.290 nan 0.000 0.470 226 E N -0.335 119.889 120.200 0.040 0.000 2.290 226 E HA 0.452 4.802 4.350 0.000 0.000 0.277 226 E C -0.502 176.127 176.600 0.049 0.000 1.035 226 E CA -0.145 56.289 56.400 0.057 0.000 0.873 226 E CB 1.498 31.256 29.700 0.096 0.000 1.029 226 E HN 0.373 nan 8.360 nan 0.000 0.419 227 V N 4.899 124.835 119.914 0.036 0.000 2.349 227 V HA 0.231 4.351 4.120 0.000 0.000 0.284 227 V C -0.417 175.696 176.094 0.031 0.000 1.014 227 V CA -0.793 61.524 62.300 0.027 0.000 0.826 227 V CB 1.358 33.185 31.823 0.007 0.000 1.009 227 V HN 0.352 nan 8.190 nan 0.000 0.431 228 V N 3.868 123.815 119.914 0.055 0.000 2.409 228 V HA 0.950 5.070 4.120 0.000 0.000 0.291 228 V C 0.240 176.359 176.094 0.042 0.000 1.020 228 V CA -0.221 62.118 62.300 0.065 0.000 0.848 228 V CB 1.406 33.319 31.823 0.151 0.000 0.990 228 V HN 1.018 nan 8.190 nan 0.000 0.430 229 A N 3.665 126.493 122.820 0.014 0.000 2.606 229 A HA 0.929 5.249 4.320 0.000 0.000 0.293 229 A C -0.497 177.078 177.584 -0.014 0.000 1.082 229 A CA -0.377 51.655 52.037 -0.008 0.000 0.685 229 A CB 2.202 21.183 19.000 -0.031 0.000 1.284 229 A HN 1.134 nan 8.150 nan 0.000 0.408 230 S N 0.405 116.096 115.700 -0.016 0.000 2.561 230 S HA 0.715 5.186 4.470 0.000 0.000 0.303 230 S C 0.062 174.642 174.600 -0.032 0.000 1.110 230 S CA 0.153 58.368 58.200 0.026 0.000 1.034 230 S CB 0.980 64.294 63.200 0.190 0.000 1.010 230 S HN 1.634 nan 8.310 nan 0.000 0.482 231 T N 0.561 115.061 114.554 -0.089 0.000 2.754 231 T HA 0.354 4.704 4.350 0.000 0.000 0.286 231 T C 1.163 175.792 174.700 -0.117 0.000 0.997 231 T CA -0.576 61.354 62.100 -0.284 0.000 0.982 231 T CB -0.210 68.362 68.868 -0.493 0.000 1.027 231 T HN 0.705 nan 8.240 nan 0.000 0.529 232 F N -0.254 119.740 119.950 0.073 0.000 2.333 232 F HA 0.068 4.596 4.527 0.001 0.000 0.300 232 F C 1.654 177.514 175.800 0.100 0.000 1.083 232 F CA 0.337 58.399 58.000 0.103 0.000 1.395 232 F CB -1.483 37.542 39.000 0.042 0.000 1.056 232 F HN 0.379 nan 8.300 nan 0.000 0.529 233 D N 0.534 121.081 120.400 0.245 0.000 2.149 233 D HA -0.120 4.520 4.640 0.000 0.000 0.198 233 D C 0.876 177.228 176.300 0.087 0.000 0.990 233 D CA 1.139 55.252 54.000 0.189 0.000 0.839 233 D CB -0.298 40.545 40.800 0.073 0.000 0.948 233 D HN 0.392 nan 8.370 nan 0.000 0.460 234 E N 1.592 121.824 120.200 0.054 0.000 2.398 234 E HA 0.170 4.520 4.350 0.000 0.000 0.263 234 E C -2.130 174.314 176.600 -0.260 0.000 1.046 234 E CA -1.803 54.550 56.400 -0.078 0.000 0.908 234 E CB -0.255 29.405 29.700 -0.067 0.000 0.963 234 E HN 0.110 nan 8.360 nan 0.000 0.431 235 P HA 0.090 nan 4.420 nan 0.000 0.277 235 P C 0.200 177.155 177.300 -0.575 0.000 1.240 235 P CA -0.111 62.808 63.100 -0.301 0.000 0.798 235 P CB 0.639 32.236 31.700 -0.171 0.000 0.979 236 A N 1.832 124.456 122.820 -0.327 0.000 2.076 236 A HA -0.197 4.123 4.320 0.000 0.000 0.220 236 A C 2.088 179.545 177.584 -0.212 0.000 1.160 236 A CA 2.215 54.127 52.037 -0.209 0.000 0.653 236 A CB -1.682 17.300 19.000 -0.030 0.000 0.801 236 A HN 0.638 nan 8.150 nan 0.000 0.455 237 S N -0.083 115.500 115.700 -0.195 0.000 2.348 237 S HA -0.225 4.245 4.470 0.000 0.000 0.221 237 S C 2.087 176.604 174.600 -0.137 0.000 1.033 237 S CA 1.215 59.334 58.200 -0.134 0.000 1.010 237 S CB -0.525 62.619 63.200 -0.093 0.000 0.891 237 S HN 0.643 nan 8.310 nan 0.000 0.442 238 R N 0.519 120.910 120.500 -0.183 0.000 2.073 238 R HA -0.145 4.195 4.340 0.000 0.000 0.234 238 R C 2.402 178.669 176.300 -0.054 0.000 1.134 238 R CA 1.720 57.749 56.100 -0.119 0.000 0.952 238 R CB -0.564 29.661 30.300 -0.125 0.000 0.850 238 R HN 0.537 nan 8.270 nan 0.000 0.433 239 H N -0.033 118.983 119.070 -0.090 0.000 2.321 239 H HA -0.137 4.419 4.556 0.000 0.000 0.295 239 H C 2.227 177.449 175.328 -0.177 0.000 1.102 239 H CA 1.797 57.773 56.048 -0.120 0.000 1.266 239 H CB -0.685 28.994 29.762 -0.139 0.000 1.363 239 H HN 0.054 nan 8.280 nan 0.000 0.492 240 V N 0.894 120.735 119.914 -0.122 0.000 2.295 240 V HA -0.259 3.861 4.120 0.000 0.000 0.246 240 V C 2.670 178.708 176.094 -0.094 0.000 1.049 240 V CA 2.074 64.203 62.300 -0.285 0.000 1.024 240 V CB -0.550 31.040 31.823 -0.388 0.000 0.648 240 V HN 0.300 nan 8.190 nan 0.000 0.447 241 Q N 0.232 120.006 119.800 -0.044 0.000 2.030 241 Q HA -0.174 4.167 4.340 0.000 0.000 0.204 241 Q C 2.073 178.097 176.000 0.040 0.000 0.986 241 Q CA 2.451 58.258 55.803 0.006 0.000 0.843 241 Q CB -0.689 28.050 28.738 0.002 0.000 0.904 241 Q HN 0.446 nan 8.270 nan 0.000 0.420 242 V N 0.894 120.836 119.914 0.047 0.000 2.233 242 V HA -0.330 3.790 4.120 0.000 0.000 0.247 242 V C 2.336 178.491 176.094 0.102 0.000 1.050 242 V CA 2.086 64.439 62.300 0.088 0.000 1.010 242 V CB -1.544 30.330 31.823 0.085 0.000 0.637 242 V HN 0.553 nan 8.190 nan 0.000 0.444 243 A N -0.752 122.117 122.820 0.082 0.000 1.892 243 A HA -0.184 4.136 4.320 0.000 0.000 0.218 243 A C 1.512 179.247 177.584 0.252 0.000 1.188 243 A CA 1.337 53.470 52.037 0.160 0.000 0.631 243 A CB -0.462 18.539 19.000 0.002 0.000 0.822 243 A HN 0.580 nan 8.150 nan 0.000 0.447 247 I N 1.525 122.057 120.570 -0.065 0.000 2.226 247 I HA -0.114 4.056 4.170 0.000 0.000 0.245 247 I C 2.326 178.275 176.117 -0.279 0.000 1.100 247 I CA 2.158 63.309 61.300 -0.248 0.000 1.374 247 I CB -0.061 37.758 38.000 -0.303 0.000 1.057 247 I HN 0.322 nan 8.210 nan 0.000 0.413 248 E N 0.654 120.727 120.200 -0.212 0.000 2.072 248 E HA -0.270 4.080 4.350 0.000 0.000 0.191 248 E C 2.141 178.590 176.600 -0.252 0.000 0.985 248 E CA 1.169 57.424 56.400 -0.242 0.000 0.801 248 E CB -0.448 29.148 29.700 -0.173 0.000 0.750 248 E HN 0.573 nan 8.360 nan 0.000 0.452 249 K N 0.988 121.247 120.400 -0.235 0.000 2.032 249 K HA -0.128 4.192 4.320 0.000 0.000 0.209 249 K C 2.137 178.629 176.600 -0.181 0.000 1.048 249 K CA 1.415 57.567 56.287 -0.224 0.000 0.927 249 K CB -0.128 32.213 32.500 -0.264 0.000 0.712 249 K HN 0.049 nan 8.250 nan 0.000 0.441 250 A N 1.703 124.415 122.820 -0.181 0.000 1.883 250 A HA -0.225 4.095 4.320 0.000 0.000 0.217 250 A C 1.957 179.443 177.584 -0.163 0.000 1.186 250 A CA 2.018 53.969 52.037 -0.143 0.000 0.624 250 A CB -0.527 18.372 19.000 -0.168 0.000 0.822 250 A HN 0.383 nan 8.150 nan 0.000 0.444 251 K N -0.911 119.273 120.400 -0.361 0.000 2.074 251 K HA -0.179 4.141 4.320 0.000 0.000 0.209 251 K C 2.266 178.778 176.600 -0.147 0.000 1.048 251 K CA 1.424 57.344 56.287 -0.611 0.000 0.926 251 K CB -0.246 31.644 32.500 -1.015 0.000 0.713 251 K HN 0.297 nan 8.250 nan 0.000 0.444 252 R N 0.968 121.367 120.500 -0.168 0.000 2.081 252 R HA -0.063 4.277 4.340 0.000 0.000 0.235 252 R C 2.392 178.623 176.300 -0.116 0.000 1.131 252 R CA 1.102 57.120 56.100 -0.136 0.000 0.960 252 R CB -0.836 29.344 30.300 -0.200 0.000 0.856 252 R HN 0.282 nan 8.270 nan 0.000 0.436 253 L N 0.506 121.689 121.223 -0.068 0.000 2.056 253 L HA -0.123 4.217 4.340 0.000 0.000 0.207 253 L C 2.465 179.396 176.870 0.101 0.000 1.078 253 L CA 0.980 55.831 54.840 0.017 0.000 0.749 253 L CB -0.624 41.478 42.059 0.072 0.000 0.901 253 L HN -0.051 nan 8.230 nan 0.000 0.433 254 V N -0.079 119.917 119.914 0.137 0.000 2.469 254 V HA -0.269 3.852 4.120 0.000 0.000 0.251 254 V C 2.259 178.437 176.094 0.140 0.000 1.064 254 V CA 1.636 64.038 62.300 0.171 0.000 1.066 254 V CB -0.566 31.463 31.823 0.343 0.000 0.667 254 V HN 0.468 nan 8.190 nan 0.000 0.461 255 E N -0.993 119.310 120.200 0.171 0.000 2.268 255 E HA -0.168 4.183 4.350 0.000 0.000 0.195 255 E C 1.725 178.434 176.600 0.182 0.000 0.995 255 E CA 0.738 57.218 56.400 0.133 0.000 0.836 255 E CB -0.146 29.624 29.700 0.116 0.000 0.763 255 E HN 0.733 nan 8.360 nan 0.000 0.491 256 H N 0.172 119.272 119.070 0.050 0.000 2.536 256 H HA 0.118 4.674 4.556 0.001 0.000 0.276 256 H C -0.125 175.225 175.328 0.036 0.000 1.019 256 H CA -0.150 55.923 56.048 0.042 0.000 1.159 256 H CB 0.144 29.944 29.762 0.063 0.000 1.373 256 H HN -0.022 nan 8.280 nan 0.000 0.584 257 K N 0.669 121.146 120.400 0.128 0.000 3.117 257 K HA -0.167 4.154 4.320 0.000 0.000 0.269 257 K C -0.469 176.171 176.600 0.067 0.000 1.098 257 K CA 0.519 56.843 56.287 0.061 0.000 0.785 257 K CB -0.745 31.773 32.500 0.030 0.000 1.242 257 K HN 0.356 nan 8.250 nan 0.000 0.491 258 K N 0.541 120.999 120.400 0.098 0.000 2.211 258 K HA 0.295 4.615 4.320 0.000 0.000 0.237 258 K C -0.409 176.225 176.600 0.057 0.000 1.002 258 K CA -0.809 55.531 56.287 0.087 0.000 0.885 258 K CB 0.949 33.528 32.500 0.132 0.000 1.136 258 K HN 0.035 nan 8.250 nan 0.000 0.448 259 D N 1.892 122.318 120.400 0.042 0.000 2.464 259 D HA 0.188 4.828 4.640 0.000 0.000 0.243 259 D C -0.790 175.519 176.300 0.016 0.000 1.104 259 D CA -0.228 53.783 54.000 0.019 0.000 0.883 259 D CB 1.603 42.406 40.800 0.005 0.000 1.050 259 D HN 0.033 nan 8.370 nan 0.000 0.524 260 V N 2.884 122.808 119.914 0.016 0.000 2.539 260 V HA 0.380 4.500 4.120 0.000 0.000 0.292 260 V C 0.157 176.241 176.094 -0.016 0.000 1.045 260 V CA -0.598 61.707 62.300 0.008 0.000 0.945 260 V CB 1.714 33.542 31.823 0.009 0.000 0.993 260 V HN 0.328 nan 8.190 nan 0.000 0.464 261 I N 5.205 125.766 120.570 -0.015 0.000 2.410 261 I HA 0.463 4.633 4.170 0.000 0.000 0.286 261 I C -0.303 175.808 176.117 -0.011 0.000 1.009 261 I CA 0.036 61.321 61.300 -0.025 0.000 1.111 261 I CB 1.539 39.523 38.000 -0.027 0.000 1.262 261 I HN 0.412 nan 8.210 nan 0.000 0.443 262 I N 6.960 127.520 120.570 -0.016 0.000 2.354 262 I HA 0.364 4.534 4.170 0.000 0.000 0.292 262 I C -0.665 175.471 176.117 0.032 0.000 0.989 262 I CA -0.629 60.676 61.300 0.010 0.000 1.188 262 I CB 1.145 39.145 38.000 -0.002 0.000 1.342 262 I HN 0.267 nan 8.210 nan 0.000 0.457 263 L N 7.722 128.971 121.223 0.044 0.000 2.335 263 L HA 0.364 4.704 4.340 0.000 0.000 0.268 263 L C -0.662 176.243 176.870 0.060 0.000 1.037 263 L CA -0.605 54.264 54.840 0.048 0.000 0.895 263 L CB 1.046 43.125 42.059 0.033 0.000 1.266 263 L HN 0.415 nan 8.230 nan 0.000 0.439 264 L N 2.467 123.741 121.223 0.085 0.000 2.255 264 L HA 0.428 4.768 4.340 0.000 0.000 0.289 264 L C -0.276 176.612 176.870 0.031 0.000 1.046 264 L CA 0.085 54.972 54.840 0.079 0.000 0.816 264 L CB 1.188 43.338 42.059 0.151 0.000 1.197 264 L HN 0.344 nan 8.230 nan 0.000 0.427 265 D N 2.724 123.127 120.400 0.005 0.000 2.304 265 D HA 0.380 5.020 4.640 0.000 0.000 0.250 265 D C 0.097 176.377 176.300 -0.033 0.000 1.107 265 D CA 0.568 54.562 54.000 -0.011 0.000 0.885 265 D CB 0.923 41.716 40.800 -0.012 0.000 1.192 265 D HN 0.716 nan 8.370 nan 0.000 0.436 266 S N 1.887 117.568 115.700 -0.032 0.000 3.791 266 S HA -0.225 4.245 4.470 0.000 0.000 0.393 266 S C 1.014 175.579 174.600 -0.059 0.000 0.936 266 S CA 0.432 58.609 58.200 -0.038 0.000 1.234 266 S CB -1.546 61.632 63.200 -0.037 0.000 0.891 266 S HN 0.644 nan 8.310 nan 0.000 0.519 267 I N 1.646 122.170 120.570 -0.076 0.000 2.454 267 I HA -0.209 3.961 4.170 0.000 0.000 0.254 267 I C 2.344 178.461 176.117 0.000 0.000 1.156 267 I CA 2.155 63.382 61.300 -0.121 0.000 1.433 267 I CB -0.204 37.619 38.000 -0.295 0.000 1.082 267 I HN 0.775 nan 8.210 nan 0.000 0.432 268 T N -1.119 113.467 114.554 0.055 0.000 2.788 268 T HA -0.173 4.177 4.350 0.000 0.000 0.268 268 T C 2.073 176.816 174.700 0.071 0.000 1.044 268 T CA 0.843 63.018 62.100 0.124 0.000 1.139 268 T CB -0.472 68.450 68.868 0.091 0.000 0.867 268 T HN 0.318 nan 8.240 nan 0.000 0.454 269 R N 0.863 121.371 120.500 0.014 0.000 2.081 269 R HA 0.077 4.417 4.340 0.000 0.000 0.235 269 R C 2.482 178.767 176.300 -0.027 0.000 1.131 269 R CA 1.034 57.125 56.100 -0.015 0.000 0.960 269 R CB -1.353 28.908 30.300 -0.065 0.000 0.856 269 R HN 0.412 nan 8.270 nan 0.000 0.436 270 L N 1.159 122.350 121.223 -0.053 0.000 2.042 270 L HA -0.106 4.235 4.340 0.000 0.000 0.210 270 L C 2.284 179.223 176.870 0.115 0.000 1.076 270 L CA 2.071 56.873 54.840 -0.063 0.000 0.749 270 L CB -0.714 41.250 42.059 -0.158 0.000 0.893 270 L HN 0.169 nan 8.230 nan 0.000 0.432 271 A N -0.543 122.388 122.820 0.184 0.000 1.933 271 A HA -0.198 4.122 4.320 0.000 0.000 0.218 271 A C 2.397 180.076 177.584 0.159 0.000 1.175 271 A CA 1.696 53.872 52.037 0.231 0.000 0.628 271 A CB -0.509 18.599 19.000 0.180 0.000 0.814 271 A HN 0.522 nan 8.150 nan 0.000 0.444 272 R N -0.485 120.074 120.500 0.099 0.000 2.092 272 R HA -0.013 4.327 4.340 0.000 0.000 0.231 272 R C 2.459 178.803 176.300 0.074 0.000 1.119 272 R CA 1.114 57.258 56.100 0.073 0.000 0.970 272 R CB -0.423 29.909 30.300 0.053 0.000 0.864 272 R HN 0.503 nan 8.270 nan 0.000 0.440 273 A N 0.339 123.192 122.820 0.056 0.000 1.877 273 A HA -0.173 4.147 4.320 0.000 0.000 0.216 273 A C 1.726 179.289 177.584 -0.035 0.000 1.186 273 A CA 1.151 53.195 52.037 0.013 0.000 0.620 273 A CB -0.686 18.304 19.000 -0.017 0.000 0.822 273 A HN 0.292 nan 8.150 nan 0.000 0.443 274 Y N 0.363 120.684 120.300 0.035 0.000 2.333 274 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 274 Y C 2.354 178.271 175.900 0.029 0.000 1.144 274 Y CA 1.281 59.401 58.100 0.032 0.000 1.228 274 Y CB -0.474 38.007 38.460 0.034 0.000 0.985 274 Y HN 0.510 nan 8.280 nan 0.000 0.542 275 N N -0.511 118.291 118.700 0.170 0.000 2.188 275 N HA -0.158 4.583 4.740 0.000 0.000 0.184 275 N C 1.710 177.263 175.510 0.072 0.000 1.018 275 N CA 1.648 54.760 53.050 0.104 0.000 0.858 275 N CB 0.064 38.595 38.487 0.073 0.000 0.989 275 N HN 0.443 nan 8.380 nan 0.000 0.426 276 T N -2.339 112.249 114.554 0.057 0.000 3.014 276 T HA 0.046 4.396 4.350 0.000 0.000 0.263 276 T C 1.979 176.699 174.700 0.033 0.000 1.078 276 T CA 0.367 62.488 62.100 0.035 0.000 1.135 276 T CB -0.277 68.603 68.868 0.020 0.000 0.895 276 T HN -0.079 nan 8.240 nan 0.000 0.480 277 V N 2.483 122.424 119.914 0.045 0.000 2.453 277 V HA 0.022 4.143 4.120 0.000 0.000 0.247 277 V C 1.464 177.596 176.094 0.065 0.000 1.048 277 V CA 0.891 63.218 62.300 0.045 0.000 1.049 277 V CB -0.351 31.501 31.823 0.049 0.000 0.672 277 V HN 0.665 nan 8.190 nan 0.000 0.457 278 V N 0.997 120.962 119.914 0.085 0.000 2.475 278 V HA 0.200 4.320 4.120 0.000 0.000 0.292 278 V C -1.933 174.188 176.094 0.045 0.000 1.003 278 V CA -1.550 60.793 62.300 0.073 0.000 1.120 278 V CB -0.631 31.234 31.823 0.070 0.000 0.937 278 V HN 0.298 nan 8.190 nan 0.000 0.476 279 P HA 0.664 nan 4.420 nan 0.000 0.283 279 P C 0.380 177.692 177.300 0.020 0.000 1.271 279 P CA 0.082 63.197 63.100 0.026 0.000 0.841 279 P CB 1.506 33.221 31.700 0.024 0.000 1.122 280 A N 0.302 123.131 122.820 0.014 0.000 2.829 280 A HA -0.176 4.144 4.320 0.000 0.000 0.267 280 A C 0.611 178.201 177.584 0.009 0.000 1.370 280 A CA 1.013 53.056 52.037 0.010 0.000 0.900 280 A CB -2.944 16.061 19.000 0.008 0.000 1.044 280 A HN 0.658 nan 8.150 nan 0.000 0.691 281 S N -0.791 114.916 115.700 0.012 0.000 2.546 281 S HA 0.446 4.916 4.470 0.000 0.000 0.290 281 S C 1.265 175.869 174.600 0.006 0.000 1.262 281 S CA 0.198 58.404 58.200 0.010 0.000 1.083 281 S CB 1.218 64.427 63.200 0.015 0.000 0.859 281 S HN 1.540 nan 8.310 nan 0.000 0.495 282 G N 3.456 112.257 108.800 0.002 0.000 2.598 282 G HA2 0.204 4.164 3.960 0.000 0.000 0.225 282 G HA3 0.204 4.164 3.960 0.000 0.000 0.225 282 G C -0.370 174.530 174.900 -0.000 0.000 1.631 282 G CA -0.780 44.320 45.100 0.000 0.000 0.821 282 G HN 0.652 nan 8.290 nan 0.000 0.610 283 K N 0.456 120.854 120.400 -0.003 0.000 2.448 283 K HA 0.452 4.772 4.320 0.000 0.000 0.278 283 K C -0.962 175.636 176.600 -0.002 0.000 1.009 283 K CA -0.061 56.224 56.287 -0.003 0.000 0.995 283 K CB 1.833 34.329 32.500 -0.006 0.000 0.917 283 K HN 0.046 nan 8.250 nan 0.000 0.481 284 V N 4.444 124.357 119.914 -0.002 0.000 2.407 284 V HA 0.198 4.319 4.120 0.000 0.000 0.291 284 V C 0.064 176.156 176.094 -0.003 0.000 1.018 284 V CA -1.001 61.298 62.300 -0.001 0.000 0.842 284 V CB 0.991 32.815 31.823 0.002 0.000 0.996 284 V HN 0.635 nan 8.190 nan 0.000 0.426 285 L N 2.975 124.195 121.223 -0.005 0.000 2.499 285 L HA 0.127 4.468 4.340 0.000 0.000 0.281 285 L C 1.077 177.944 176.870 -0.006 0.000 1.234 285 L CA 0.544 55.379 54.840 -0.008 0.000 0.839 285 L CB 0.367 42.417 42.059 -0.015 0.000 1.104 285 L HN 0.626 nan 8.230 nan 0.000 0.500 286 T N 1.253 115.804 114.554 -0.006 0.000 2.900 286 T HA 0.298 4.649 4.350 0.000 0.000 0.307 286 T C 0.909 175.607 174.700 -0.002 0.000 1.065 286 T CA 0.907 63.005 62.100 -0.003 0.000 1.105 286 T CB 1.000 69.867 68.868 -0.002 0.000 0.979 286 T HN 0.989 nan 8.240 nan 0.000 0.544 287 G N 1.020 109.821 108.800 0.001 0.000 2.175 287 G HA2 0.019 3.979 3.960 0.000 0.000 0.244 287 G HA3 0.019 3.979 3.960 0.000 0.000 0.244 287 G C 0.832 175.734 174.900 0.003 0.000 0.982 287 G CA 0.191 45.293 45.100 0.003 0.000 0.641 287 G HN 1.857 nan 8.290 nan 0.000 0.527 288 G N -2.048 106.754 108.800 0.002 0.000 2.182 288 G HA2 0.098 4.059 3.960 0.000 0.000 0.248 288 G HA3 0.098 4.059 3.960 0.000 0.000 0.248 288 G C 0.219 175.122 174.900 0.005 0.000 1.042 288 G CA 0.616 45.719 45.100 0.005 0.000 0.775 288 G HN 1.648 nan 8.290 nan 0.000 0.501 289 V N -0.540 119.374 119.914 0.001 0.000 3.019 289 V HA 0.771 4.891 4.120 0.000 0.000 0.317 289 V C -0.138 175.956 176.094 0.000 0.000 1.094 289 V CA -0.630 61.670 62.300 -0.001 0.000 1.000 289 V CB 2.099 33.914 31.823 -0.014 0.000 1.060 289 V HN 0.330 nan 8.190 nan 0.000 0.443 290 D N 0.626 121.029 120.400 0.005 0.000 2.278 290 D HA 0.637 5.277 4.640 0.000 0.000 0.245 290 D C 0.731 177.031 176.300 0.001 0.000 1.052 290 D CA 0.107 54.111 54.000 0.006 0.000 0.834 290 D CB 2.136 42.946 40.800 0.017 0.000 1.194 290 D HN 0.583 nan 8.370 nan 0.000 0.481 291 A N 4.156 126.973 122.820 -0.004 0.000 1.859 291 A HA -0.273 4.047 4.320 0.000 0.000 0.217 291 A C 1.739 179.324 177.584 0.001 0.000 1.198 291 A CA 1.636 53.668 52.037 -0.008 0.000 0.629 291 A CB -0.685 18.309 19.000 -0.011 0.000 0.830 291 A HN 0.702 nan 8.150 nan 0.000 0.446 292 N N 0.335 119.037 118.700 0.003 0.000 2.364 292 N HA -0.057 4.684 4.740 0.000 0.000 0.183 292 N C 1.659 177.193 175.510 0.039 0.000 1.022 292 N CA 1.379 54.434 53.050 0.008 0.000 0.883 292 N CB -0.564 37.922 38.487 -0.001 0.000 0.965 292 N HN 0.535 nan 8.380 nan 0.000 0.438 293 A N 0.830 123.672 122.820 0.037 0.000 1.898 293 A HA -0.003 4.317 4.320 0.000 0.000 0.216 293 A C 2.155 179.752 177.584 0.022 0.000 1.181 293 A CA 0.765 52.836 52.037 0.056 0.000 0.620 293 A CB -0.606 18.432 19.000 0.063 0.000 0.819 293 A HN 0.223 nan 8.150 nan 0.000 0.442 294 L N -0.916 120.302 121.223 -0.008 0.000 2.362 294 L HA -0.154 4.187 4.340 0.000 0.000 0.219 294 L C 2.515 179.347 176.870 -0.063 0.000 1.134 294 L CA 1.075 55.872 54.840 -0.072 0.000 0.807 294 L CB -0.683 41.304 42.059 -0.120 0.000 0.927 294 L HN 0.640 nan 8.230 nan 0.000 0.447 295 H N 0.890 119.903 119.070 -0.096 0.000 2.352 295 H HA -0.145 4.412 4.556 0.000 0.000 0.299 295 H C 2.194 177.450 175.328 -0.120 0.000 1.097 295 H CA 1.436 57.437 56.048 -0.079 0.000 1.311 295 H CB 0.347 30.076 29.762 -0.055 0.000 1.377 295 H HN 0.241 nan 8.280 nan 0.000 0.504 296 R N -0.209 120.141 120.500 -0.251 0.000 2.070 296 R HA -0.074 4.266 4.340 0.000 0.000 0.233 296 R C -0.545 175.420 176.300 -0.559 0.000 1.137 296 R CA 1.220 56.997 56.100 -0.538 0.000 0.945 296 R CB -1.813 27.900 30.300 -0.977 0.000 0.845 296 R HN 0.456 nan 8.270 nan 0.000 0.430 297 P HA -0.085 nan 4.420 nan 0.000 0.222 297 P C 1.127 178.629 177.300 0.337 0.000 1.147 297 P CA 1.163 64.271 63.100 0.013 0.000 0.790 297 P CB -0.061 31.794 31.700 0.259 0.000 0.780 298 K N -0.324 120.160 120.400 0.139 0.000 2.103 298 K HA -0.053 4.267 4.320 0.000 0.000 0.204 298 K C 2.033 178.716 176.600 0.139 0.000 1.052 298 K CA 0.810 57.229 56.287 0.219 0.000 0.945 298 K CB 0.052 32.555 32.500 0.005 0.000 0.722 298 K HN -0.110 nan 8.250 nan 0.000 0.443 299 R N -0.147 120.319 120.500 -0.056 0.000 2.115 299 R HA -0.088 4.252 4.340 0.000 0.000 0.226 299 R C 2.032 178.364 176.300 0.052 0.000 1.100 299 R CA 0.849 56.910 56.100 -0.066 0.000 0.980 299 R CB -0.712 29.480 30.300 -0.180 0.000 0.875 299 R HN 0.266 nan 8.270 nan 0.000 0.445 300 F N 0.196 120.137 119.950 -0.015 0.000 2.113 300 F HA -0.185 4.343 4.527 0.001 0.000 0.297 300 F C 2.066 177.909 175.800 0.071 0.000 1.103 300 F CA 1.242 59.262 58.000 0.033 0.000 1.248 300 F CB -0.313 38.744 39.000 0.095 0.000 0.999 300 F HN -0.072 nan 8.300 nan 0.000 0.475 301 F N 1.024 121.135 119.950 0.268 0.000 2.146 301 F HA 0.093 4.621 4.527 0.001 0.000 0.298 301 F C 2.353 178.153 175.800 0.000 0.000 1.096 301 F CA 1.593 59.649 58.000 0.092 0.000 1.275 301 F CB -1.062 37.929 39.000 -0.015 0.000 1.008 301 F HN -0.030 nan 8.300 nan 0.000 0.480 302 G N -0.828 108.020 108.800 0.079 0.000 2.776 302 G HA2 0.043 4.003 3.960 0.000 0.000 0.209 302 G HA3 0.043 4.003 3.960 0.000 0.000 0.209 302 G C 1.637 176.488 174.900 -0.080 0.000 1.145 302 G CA 0.531 45.615 45.100 -0.026 0.000 0.791 302 G HN 0.546 nan 8.290 nan 0.000 0.530 303 A N 0.629 123.376 122.820 -0.122 0.000 1.968 303 A HA 0.570 4.891 4.320 0.000 0.000 0.217 303 A C 1.865 179.428 177.584 -0.035 0.000 1.169 303 A CA 0.975 52.964 52.037 -0.080 0.000 0.638 303 A CB -0.446 18.411 19.000 -0.237 0.000 0.812 303 A HN 0.804 nan 8.150 nan 0.000 0.446 304 A N 0.571 123.282 122.820 -0.180 0.000 2.531 304 A HA 0.461 4.782 4.320 0.000 0.000 0.236 304 A C 0.637 178.147 177.584 -0.124 0.000 1.062 304 A CA 0.691 52.629 52.037 -0.164 0.000 0.760 304 A CB -0.122 18.703 19.000 -0.291 0.000 0.995 304 A HN 0.888 nan 8.150 nan 0.000 0.501 305 R N 1.255 121.697 120.500 -0.095 0.000 2.829 305 R HA 0.323 4.663 4.340 0.000 0.000 0.284 305 R C -1.632 174.597 176.300 -0.119 0.000 1.006 305 R CA -0.918 55.111 56.100 -0.119 0.000 0.844 305 R CB 0.681 30.901 30.300 -0.133 0.000 1.309 305 R HN 0.593 nan 8.270 nan 0.000 0.494 306 N N 0.999 119.621 118.700 -0.129 0.000 2.392 306 N HA 0.355 5.095 4.740 0.000 0.000 0.283 306 N C -1.157 174.272 175.510 -0.135 0.000 1.003 306 N CA -0.333 52.650 53.050 -0.112 0.000 0.892 306 N CB 2.128 40.566 38.487 -0.082 0.000 1.193 306 N HN 0.410 nan 8.380 nan 0.000 0.487 307 V N 3.194 123.027 119.914 -0.134 0.000 2.532 307 V HA 0.221 4.341 4.120 0.000 0.000 0.295 307 V C 1.585 177.618 176.094 -0.102 0.000 1.041 307 V CA -0.493 61.718 62.300 -0.150 0.000 0.926 307 V CB 1.771 33.484 31.823 -0.183 0.000 0.992 307 V HN 0.728 nan 8.190 nan 0.000 0.457 308 E N 1.589 121.732 120.200 -0.096 0.000 2.112 308 E HA -0.144 4.206 4.350 0.000 0.000 0.190 308 E C 1.544 178.109 176.600 -0.058 0.000 0.979 308 E CA 0.855 57.215 56.400 -0.067 0.000 0.814 308 E CB 0.280 29.943 29.700 -0.062 0.000 0.762 308 E HN 0.797 nan 8.360 nan 0.000 0.460 309 E N -0.305 119.854 120.200 -0.068 0.000 2.265 309 E HA -0.003 4.348 4.350 0.000 0.000 0.196 309 E C 0.468 177.043 176.600 -0.042 0.000 0.996 309 E CA 0.852 57.221 56.400 -0.052 0.000 0.832 309 E CB 0.247 29.912 29.700 -0.058 0.000 0.756 309 E HN 0.308 nan 8.360 nan 0.000 0.491 310 G N -2.061 106.710 108.800 -0.049 0.000 2.375 310 G HA2 0.425 4.385 3.960 0.000 0.000 0.663 310 G HA3 0.425 4.385 3.960 0.000 0.000 0.663 310 G C 0.128 175.008 174.900 -0.033 0.000 1.391 310 G CA -0.606 44.474 45.100 -0.033 0.000 0.949 310 G HN 0.728 nan 8.290 nan 0.000 0.646 311 G N -0.827 107.961 108.800 -0.019 0.000 2.782 311 G HA2 0.489 4.449 3.960 0.000 0.000 0.228 311 G HA3 0.489 4.449 3.960 0.000 0.000 0.228 311 G C 0.289 175.169 174.900 -0.034 0.000 1.372 311 G CA 0.900 45.995 45.100 -0.010 0.000 0.862 311 G HN 3.101 nan 8.290 nan 0.000 0.547 312 S N -2.206 113.481 115.700 -0.022 0.000 2.633 312 S HA 0.620 5.090 4.470 0.000 0.000 0.271 312 S C -1.591 173.005 174.600 -0.007 0.000 1.112 312 S CA -0.124 58.052 58.200 -0.040 0.000 0.828 312 S CB 1.775 64.945 63.200 -0.051 0.000 1.086 312 S HN 2.234 nan 8.310 nan 0.000 0.461 313 L N 1.510 122.727 121.223 -0.009 0.000 2.349 313 L HA 0.792 5.132 4.340 0.000 0.000 0.278 313 L C -0.805 176.028 176.870 -0.062 0.000 0.996 313 L CA 0.267 55.106 54.840 -0.002 0.000 0.825 313 L CB 1.660 43.770 42.059 0.084 0.000 1.243 313 L HN 0.969 nan 8.230 nan 0.000 0.412 314 T N 6.442 120.951 114.554 -0.074 0.000 2.792 314 T HA 0.654 5.004 4.350 0.000 0.000 0.280 314 T C -0.265 174.374 174.700 -0.101 0.000 0.990 314 T CA -0.152 61.892 62.100 -0.094 0.000 0.960 314 T CB 0.947 69.768 68.868 -0.078 0.000 0.939 314 T HN 0.402 nan 8.240 nan 0.000 0.439 315 I N 4.426 124.912 120.570 -0.140 0.000 2.439 315 I HA 0.411 4.581 4.170 0.000 0.000 0.285 315 I C -0.794 175.305 176.117 -0.029 0.000 1.021 315 I CA -0.919 60.319 61.300 -0.103 0.000 1.091 315 I CB 1.563 39.448 38.000 -0.191 0.000 1.242 315 I HN 0.375 nan 8.210 nan 0.000 0.439 316 I N 5.616 126.209 120.570 0.039 0.000 2.354 316 I HA 0.626 4.797 4.170 0.000 0.000 0.286 316 I C 0.255 176.436 176.117 0.107 0.000 1.007 316 I CA -0.311 61.035 61.300 0.076 0.000 1.167 316 I CB 1.260 39.284 38.000 0.040 0.000 1.320 316 I HN 0.569 nan 8.210 nan 0.000 0.458 317 A N 4.680 127.586 122.820 0.145 0.000 2.423 317 A HA 0.872 5.192 4.320 0.000 0.000 0.304 317 A C -0.057 177.533 177.584 0.009 0.000 1.104 317 A CA -0.528 51.555 52.037 0.077 0.000 0.757 317 A CB 1.602 20.645 19.000 0.071 0.000 1.313 317 A HN 0.684 nan 8.150 nan 0.000 0.423 318 T N -0.692 113.851 114.554 -0.018 0.000 2.795 318 T HA 0.749 5.099 4.350 0.000 0.000 0.282 318 T C -0.113 174.564 174.700 -0.038 0.000 0.980 318 T CA 0.071 62.155 62.100 -0.026 0.000 1.012 318 T CB 1.377 70.236 68.868 -0.016 0.000 0.936 318 T HN 1.654 nan 8.240 nan 0.000 0.457 319 A N 3.067 125.869 122.820 -0.030 0.000 2.356 319 A HA 0.799 5.119 4.320 0.000 0.000 0.323 319 A C -0.984 176.589 177.584 -0.019 0.000 1.119 319 A CA -0.960 51.083 52.037 0.009 0.000 0.790 319 A CB 0.894 19.949 19.000 0.092 0.000 1.273 319 A HN 0.726 nan 8.150 nan 0.000 0.452 320 L N 1.979 123.201 121.223 -0.003 0.000 2.317 320 L HA 0.691 5.032 4.340 0.000 0.000 0.281 320 L C 0.179 176.999 176.870 -0.084 0.000 1.024 320 L CA -0.096 54.721 54.840 -0.037 0.000 0.810 320 L CB 1.308 43.361 42.059 -0.009 0.000 1.240 320 L HN 0.736 nan 8.230 nan 0.000 0.427 321 I N -1.697 118.793 120.570 -0.133 0.000 3.264 321 I HA 0.585 4.755 4.170 0.000 0.000 0.315 321 I C -0.368 175.690 176.117 -0.099 0.000 1.154 321 I CA -0.869 60.319 61.300 -0.186 0.000 0.962 321 I CB 2.054 39.827 38.000 -0.377 0.000 1.265 321 I HN 0.545 nan 8.210 nan 0.000 0.463 322 D N 1.633 121.985 120.400 -0.080 0.000 2.701 322 D HA -0.194 4.446 4.640 0.000 0.000 0.235 322 D C 0.796 177.080 176.300 -0.027 0.000 1.155 322 D CA 1.504 55.480 54.000 -0.042 0.000 0.649 322 D CB -0.624 40.153 40.800 -0.039 0.000 1.050 322 D HN 0.958 nan 8.370 nan 0.000 0.425 323 T N -3.592 110.949 114.554 -0.022 0.000 3.060 323 T HA 0.447 4.797 4.350 0.000 0.000 0.249 323 T C 1.836 176.532 174.700 -0.007 0.000 1.079 323 T CA 0.548 62.639 62.100 -0.013 0.000 1.013 323 T CB 0.770 69.631 68.868 -0.011 0.000 0.975 323 T HN 0.983 nan 8.240 nan 0.000 0.518 324 G N 0.675 109.472 108.800 -0.004 0.000 2.175 324 G HA2 -0.216 3.745 3.960 0.000 0.000 0.244 324 G HA3 -0.216 3.745 3.960 0.000 0.000 0.244 324 G C 0.123 175.024 174.900 0.002 0.000 0.982 324 G CA 0.102 45.202 45.100 -0.001 0.000 0.641 324 G HN 0.907 nan 8.290 nan 0.000 0.527 325 S N 0.496 116.199 115.700 0.005 0.000 2.530 325 S HA 0.619 5.089 4.470 0.000 0.000 0.322 325 S C 0.777 175.385 174.600 0.014 0.000 1.085 325 S CA -0.434 57.771 58.200 0.008 0.000 1.096 325 S CB 0.632 63.836 63.200 0.007 0.000 0.988 325 S HN 0.456 nan 8.310 nan 0.000 0.466 329 E N 1.380 121.631 120.200 0.085 0.000 2.072 329 E HA -0.026 4.324 4.350 0.000 0.000 0.191 329 E C 2.264 178.957 176.600 0.155 0.000 0.985 329 E CA 0.736 57.230 56.400 0.158 0.000 0.801 329 E CB 0.061 29.827 29.700 0.110 0.000 0.750 329 E HN 0.131 nan 8.360 nan 0.000 0.452 330 V N 1.679 121.626 119.914 0.055 0.000 2.407 330 V HA -0.216 3.904 4.120 0.000 0.000 0.248 330 V C 2.392 178.439 176.094 -0.077 0.000 1.055 330 V CA 1.293 63.586 62.300 -0.011 0.000 1.049 330 V CB -0.387 31.419 31.823 -0.029 0.000 0.662 330 V HN 0.170 nan 8.190 nan 0.000 0.455 331 I N -0.931 119.599 120.570 -0.067 0.000 2.252 331 I HA -0.255 3.915 4.170 0.000 0.000 0.245 331 I C 2.427 178.470 176.117 -0.123 0.000 1.102 331 I CA 1.836 63.021 61.300 -0.191 0.000 1.385 331 I CB -0.451 37.498 38.000 -0.085 0.000 1.064 331 I HN 0.441 nan 8.210 nan 0.000 0.414 332 Y N 1.894 122.172 120.300 -0.037 0.000 2.256 332 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 332 Y C 2.277 178.186 175.900 0.015 0.000 1.155 332 Y CA 1.822 59.940 58.100 0.031 0.000 1.203 332 Y CB -0.253 38.226 38.460 0.033 0.000 0.980 332 Y HN 0.112 nan 8.280 nan 0.000 0.530 333 E N 0.346 120.387 120.200 -0.265 0.000 2.072 333 E HA -0.131 4.220 4.350 0.000 0.000 0.190 333 E C 2.088 178.529 176.600 -0.266 0.000 0.982 333 E CA 1.325 57.519 56.400 -0.343 0.000 0.803 333 E CB -0.211 29.405 29.700 -0.139 0.000 0.755 333 E HN 0.505 nan 8.360 nan 0.000 0.453 334 E N -0.732 119.305 120.200 -0.270 0.000 2.106 334 E HA -0.053 4.297 4.350 0.000 0.000 0.192 334 E C 1.502 177.958 176.600 -0.240 0.000 0.984 334 E CA 0.997 57.222 56.400 -0.292 0.000 0.806 334 E CB -0.261 29.178 29.700 -0.434 0.000 0.750 334 E HN 0.354 nan 8.360 nan 0.000 0.458 335 F N -0.034 119.814 119.950 -0.170 0.000 2.512 335 F HA 0.074 4.602 4.527 0.001 0.000 0.296 335 F C 2.248 177.962 175.800 -0.144 0.000 1.110 335 F CA 0.281 58.149 58.000 -0.220 0.000 1.446 335 F CB 0.150 38.890 39.000 -0.432 0.000 1.092 335 F HN -0.058 nan 8.300 nan 0.000 0.554 336 K N 0.473 120.845 120.400 -0.047 0.000 2.147 336 K HA -0.082 4.238 4.320 0.000 0.000 0.205 336 K C 1.712 178.317 176.600 0.008 0.000 1.049 336 K CA 1.121 57.356 56.287 -0.086 0.000 0.936 336 K CB -0.376 31.920 32.500 -0.341 0.000 0.722 336 K HN 0.281 nan 8.250 nan 0.000 0.446 337 G N -0.500 108.303 108.800 0.004 0.000 3.591 337 G HA2 0.040 4.001 3.960 0.000 0.000 0.282 337 G HA3 0.040 4.001 3.960 0.000 0.000 0.282 337 G C 0.351 175.303 174.900 0.087 0.000 1.238 337 G CA -0.067 45.051 45.100 0.030 0.000 0.993 337 G HN 0.186 nan 8.290 nan 0.000 0.542 338 T N -1.278 113.376 114.554 0.167 0.000 3.123 338 T HA 0.252 4.602 4.350 0.000 0.000 0.266 338 T C 1.063 175.919 174.700 0.261 0.000 0.873 338 T CA 0.302 62.534 62.100 0.221 0.000 0.854 338 T CB 0.985 70.043 68.868 0.316 0.000 1.254 338 T HN 0.333 nan 8.240 nan 0.000 0.570 339 G N 2.156 111.150 108.800 0.324 0.000 2.410 339 G HA2 0.585 4.545 3.960 0.000 0.000 0.330 339 G HA3 0.585 4.545 3.960 0.000 0.000 0.330 339 G C -0.528 174.465 174.900 0.154 0.000 1.142 339 G CA -0.697 44.581 45.100 0.296 0.000 0.902 339 G HN 0.346 nan 8.290 nan 0.000 0.491 343 L N 3.817 125.074 121.223 0.056 0.000 2.295 343 L HA 0.420 4.760 4.340 0.000 0.000 0.281 343 L C -0.737 176.146 176.870 0.022 0.000 1.018 343 L CA -0.231 54.652 54.840 0.073 0.000 0.841 343 L CB 0.663 42.751 42.059 0.048 0.000 1.218 343 L HN 0.612 nan 8.230 nan 0.000 0.424 344 H N 5.169 124.267 119.070 0.046 0.000 2.505 344 H HA 0.515 5.072 4.556 0.000 0.000 0.351 344 H C -0.596 174.756 175.328 0.040 0.000 1.151 344 H CA -0.370 55.702 56.048 0.039 0.000 1.339 344 H CB 1.580 31.362 29.762 0.033 0.000 1.483 344 H HN 0.521 nan 8.280 nan 0.000 0.558 345 L N 0.098 121.397 121.223 0.127 0.000 2.230 345 L HA 0.465 4.806 4.340 0.000 0.000 0.255 345 L C 0.021 176.947 176.870 0.093 0.000 1.039 345 L CA -0.800 54.104 54.840 0.106 0.000 0.846 345 L CB 1.945 44.055 42.059 0.085 0.000 1.419 345 L HN 0.391 nan 8.230 nan 0.000 0.435 346 S N -1.259 114.490 115.700 0.082 0.000 2.541 346 S HA 0.398 4.869 4.470 0.000 0.000 0.280 346 S C 0.179 174.809 174.600 0.050 0.000 1.112 346 S CA -0.612 57.621 58.200 0.056 0.000 0.925 346 S CB 1.966 65.191 63.200 0.043 0.000 1.067 346 S HN 0.623 nan 8.310 nan 0.000 0.479 347 R N 3.039 123.560 120.500 0.034 0.000 2.092 347 R HA 0.099 4.439 4.340 0.000 0.000 0.231 347 R C 1.588 177.898 176.300 0.017 0.000 1.119 347 R CA 1.880 57.999 56.100 0.031 0.000 0.970 347 R CB -0.111 30.200 30.300 0.018 0.000 0.864 347 R HN 0.633 nan 8.270 nan 0.000 0.440 348 K N -0.224 120.179 120.400 0.006 0.000 2.116 348 K HA 0.005 4.325 4.320 0.000 0.000 0.203 348 K C 1.896 178.479 176.600 -0.029 0.000 1.052 348 K CA 1.391 57.672 56.287 -0.009 0.000 0.952 348 K CB 0.002 32.497 32.500 -0.008 0.000 0.729 348 K HN 0.248 nan 8.250 nan 0.000 0.446 349 I N 0.967 121.521 120.570 -0.026 0.000 2.761 349 I HA -0.114 4.057 4.170 0.000 0.000 0.261 349 I C 2.311 178.340 176.117 -0.146 0.000 1.198 349 I CA 0.558 61.819 61.300 -0.065 0.000 1.482 349 I CB -0.257 37.728 38.000 -0.026 0.000 1.100 349 I HN 0.065 nan 8.210 nan 0.000 0.445 350 A N 0.511 123.288 122.820 -0.073 0.000 2.021 350 A HA -0.043 4.277 4.320 0.000 0.000 0.216 350 A C 2.110 179.646 177.584 -0.080 0.000 1.163 350 A CA 0.751 52.750 52.037 -0.064 0.000 0.676 350 A CB -0.262 18.844 19.000 0.177 0.000 0.818 350 A HN 0.367 nan 8.150 nan 0.000 0.453 351 E N -0.611 119.559 120.200 -0.049 0.000 2.435 351 E HA -0.034 4.316 4.350 0.000 0.000 0.195 351 E C 1.513 178.074 176.600 -0.065 0.000 1.029 351 E CA 0.471 56.853 56.400 -0.030 0.000 0.865 351 E CB 0.063 29.757 29.700 -0.010 0.000 0.833 351 E HN 0.535 nan 8.360 nan 0.000 0.510 352 K N 0.627 120.958 120.400 -0.116 0.000 2.444 352 K HA 0.036 4.356 4.320 0.000 0.000 0.193 352 K C 0.349 176.834 176.600 -0.191 0.000 1.024 352 K CA 0.040 56.255 56.287 -0.121 0.000 1.077 352 K CB 0.231 32.666 32.500 -0.108 0.000 0.833 352 K HN -0.146 nan 8.250 nan 0.000 0.517 353 R N -0.639 119.677 120.500 -0.307 0.000 3.878 353 R HA -0.126 4.214 4.340 0.000 0.000 0.330 353 R C -1.306 174.554 176.300 -0.733 0.000 1.186 353 R CA 0.698 56.520 56.100 -0.463 0.000 0.885 353 R CB -2.106 28.122 30.300 -0.120 0.000 1.377 353 R HN -0.006 nan 8.270 nan 0.000 0.523 354 V N 2.181 121.673 119.914 -0.702 0.000 2.408 354 V HA 0.428 4.548 4.120 0.000 0.000 0.267 354 V C 0.060 175.776 176.094 -0.629 0.000 1.047 354 V CA 0.334 62.349 62.300 -0.476 0.000 0.937 354 V CB 0.480 32.166 31.823 -0.228 0.000 0.999 354 V HN 0.098 nan 8.190 nan 0.000 0.472 355 F N 5.535 125.503 119.950 0.030 0.000 2.565 355 F HA 0.613 5.140 4.527 0.000 0.000 0.313 355 F C -2.071 173.752 175.800 0.038 0.000 1.091 355 F CA -2.793 55.227 58.000 0.034 0.000 0.915 355 F CB 1.806 40.824 39.000 0.029 0.000 1.208 355 F HN 0.306 nan 8.300 nan 0.000 0.453 356 P HA 0.229 nan 4.420 nan 0.000 0.271 356 P C -0.608 176.832 177.300 0.233 0.000 1.216 356 P CA -0.285 62.985 63.100 0.283 0.000 0.771 356 P CB 1.152 32.959 31.700 0.179 0.000 0.864 357 A N 4.898 127.889 122.820 0.286 0.000 3.117 357 A HA 0.227 4.547 4.320 0.000 0.000 0.255 357 A C 0.816 178.484 177.584 0.140 0.000 1.583 357 A CA -0.455 51.671 52.037 0.148 0.000 1.234 357 A CB -1.184 17.895 19.000 0.131 0.000 1.076 357 A HN 0.500 nan 8.150 nan 0.000 0.653 358 I N -0.139 120.519 120.570 0.147 0.000 2.638 358 I HA 0.040 4.210 4.170 0.000 0.000 0.286 358 I C 0.002 176.207 176.117 0.146 0.000 1.088 358 I CA -0.211 61.178 61.300 0.148 0.000 1.397 358 I CB 1.084 39.185 38.000 0.168 0.000 1.414 358 I HN 0.279 nan 8.210 nan 0.000 0.566 359 D N 4.113 124.596 120.400 0.137 0.000 2.494 359 D HA 0.055 4.695 4.640 0.000 0.000 0.217 359 D C 0.723 177.095 176.300 0.120 0.000 1.153 359 D CA -0.014 54.055 54.000 0.114 0.000 0.954 359 D CB 0.171 41.029 40.800 0.097 0.000 1.034 359 D HN 0.339 nan 8.370 nan 0.000 0.518 360 Y N 2.904 123.220 120.300 0.027 0.000 2.256 360 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 360 Y C 1.595 177.501 175.900 0.011 0.000 1.155 360 Y CA 1.413 59.530 58.100 0.028 0.000 1.203 360 Y CB 0.117 38.586 38.460 0.017 0.000 0.980 360 Y HN 0.364 nan 8.280 nan 0.000 0.530 361 N N -0.170 118.578 118.700 0.079 0.000 2.300 361 N HA -0.059 4.682 4.740 0.000 0.000 0.179 361 N C 1.471 176.948 175.510 -0.055 0.000 1.016 361 N CA 1.096 54.139 53.050 -0.012 0.000 0.876 361 N CB -0.177 38.248 38.487 -0.104 0.000 0.979 361 N HN 0.356 nan 8.380 nan 0.000 0.432 362 R N -0.069 120.389 120.500 -0.070 0.000 2.317 362 R HA 0.257 4.598 4.340 0.000 0.000 0.208 362 R C 0.201 176.478 176.300 -0.039 0.000 0.914 362 R CA -0.034 55.989 56.100 -0.128 0.000 1.060 362 R CB 0.421 30.533 30.300 -0.314 0.000 1.015 362 R HN 0.036 nan 8.270 nan 0.000 0.498 363 S N -0.621 115.068 115.700 -0.018 0.000 2.686 363 S HA 0.705 5.176 4.470 0.000 0.000 0.270 363 S C 0.275 174.844 174.600 -0.052 0.000 1.194 363 S CA -0.127 58.081 58.200 0.013 0.000 0.990 363 S CB 1.713 64.888 63.200 -0.040 0.000 1.029 363 S HN 0.442 nan 8.310 nan 0.000 0.560 364 G N 0.184 108.963 108.800 -0.034 0.000 2.335 364 G HA2 0.333 4.293 3.960 0.000 0.000 0.592 364 G HA3 0.333 4.293 3.960 0.000 0.000 0.592 364 G C -0.653 174.253 174.900 0.010 0.000 1.442 364 G CA -0.418 44.661 45.100 -0.035 0.000 0.976 364 G HN 0.944 nan 8.290 nan 0.000 0.652 365 T N -1.548 113.009 114.554 0.005 0.000 2.938 365 T HA 0.837 5.187 4.350 0.000 0.000 0.285 365 T C 0.178 174.882 174.700 0.006 0.000 1.028 365 T CA -0.806 61.303 62.100 0.015 0.000 1.005 365 T CB 2.074 70.948 68.868 0.010 0.000 1.157 365 T HN 0.661 nan 8.240 nan 0.000 0.550 366 R N 0.918 121.423 120.500 0.008 0.000 2.407 366 R HA 0.446 4.786 4.340 0.000 0.000 0.303 366 R C -0.155 176.115 176.300 -0.050 0.000 0.981 366 R CA -0.814 55.278 56.100 -0.013 0.000 0.905 366 R CB 0.642 30.950 30.300 0.014 0.000 1.099 366 R HN 0.640 nan 8.270 nan 0.000 0.459 367 K N 1.728 122.068 120.400 -0.099 0.000 3.071 367 K HA -0.218 4.102 4.320 0.000 0.000 0.265 367 K C 0.404 176.953 176.600 -0.085 0.000 1.060 367 K CA 1.395 57.595 56.287 -0.145 0.000 0.767 367 K CB -1.157 31.177 32.500 -0.277 0.000 1.241 367 K HN 0.908 nan 8.250 nan 0.000 0.486 368 E N 0.515 120.681 120.200 -0.057 0.000 2.409 368 E HA -0.189 4.161 4.350 0.000 0.000 0.198 368 E C 1.425 178.001 176.600 -0.039 0.000 1.024 368 E CA 1.073 57.452 56.400 -0.034 0.000 0.861 368 E CB -0.052 29.637 29.700 -0.018 0.000 0.788 368 E HN 0.569 nan 8.360 nan 0.000 0.521 369 E N 2.204 122.369 120.200 -0.058 0.000 2.204 369 E HA -0.196 4.155 4.350 0.000 0.000 0.195 369 E C 2.015 178.588 176.600 -0.045 0.000 0.990 369 E CA 0.946 57.313 56.400 -0.055 0.000 0.821 369 E CB -0.451 29.205 29.700 -0.073 0.000 0.750 369 E HN 0.453 nan 8.360 nan 0.000 0.477 370 L N 0.188 121.384 121.223 -0.046 0.000 2.554 370 L HA 0.107 4.447 4.340 0.000 0.000 0.226 370 L C 2.075 178.933 176.870 -0.021 0.000 1.137 370 L CA 0.248 55.069 54.840 -0.032 0.000 0.863 370 L CB -0.185 41.858 42.059 -0.028 0.000 0.985 370 L HN 0.031 nan 8.230 nan 0.000 0.451 371 L N -0.532 120.678 121.223 -0.022 0.000 2.693 371 L HA 0.189 4.529 4.340 0.000 0.000 0.235 371 L C 0.504 177.364 176.870 -0.017 0.000 1.127 371 L CA 0.014 54.846 54.840 -0.015 0.000 0.914 371 L CB 0.262 42.314 42.059 -0.011 0.000 1.193 371 L HN 0.274 nan 8.230 nan 0.000 0.502 372 T N -4.170 110.370 114.554 -0.023 0.000 2.883 372 T HA 0.435 4.786 4.350 0.000 0.000 0.301 372 T C -0.081 174.598 174.700 -0.035 0.000 1.158 372 T CA -0.682 61.401 62.100 -0.029 0.000 1.007 372 T CB 1.804 70.658 68.868 -0.023 0.000 1.186 372 T HN -0.010 nan 8.240 nan 0.000 0.499 373 T N -0.380 114.145 114.554 -0.048 0.000 2.904 373 T HA 0.270 4.621 4.350 0.000 0.000 0.290 373 T C 1.326 176.001 174.700 -0.041 0.000 1.018 373 T CA -0.666 61.406 62.100 -0.047 0.000 1.075 373 T CB 1.278 70.109 68.868 -0.062 0.000 0.986 373 T HN 0.796 nan 8.240 nan 0.000 0.523 374 Q N 0.514 120.298 119.800 -0.025 0.000 2.156 374 Q HA -0.282 4.059 4.340 0.000 0.000 0.211 374 Q C 1.822 177.822 176.000 0.001 0.000 0.995 374 Q CA 2.328 58.126 55.803 -0.008 0.000 0.877 374 Q CB -0.153 28.585 28.738 0.001 0.000 0.920 374 Q HN 0.850 nan 8.270 nan 0.000 0.416 375 E N 0.502 120.687 120.200 -0.025 0.000 2.023 375 E HA -0.235 4.115 4.350 0.000 0.000 0.196 375 E C 1.770 178.313 176.600 -0.095 0.000 1.003 375 E CA 1.621 57.992 56.400 -0.048 0.000 0.809 375 E CB -0.246 29.375 29.700 -0.132 0.000 0.755 375 E HN 0.423 nan 8.360 nan 0.000 0.449 376 E N 0.095 120.205 120.200 -0.150 0.000 2.038 376 E HA -0.233 4.117 4.350 0.000 0.000 0.195 376 E C 2.004 178.594 176.600 -0.017 0.000 1.000 376 E CA 1.048 57.364 56.400 -0.141 0.000 0.803 376 E CB -0.122 29.504 29.700 -0.124 0.000 0.750 376 E HN 0.139 nan 8.360 nan 0.000 0.448 377 L N 1.171 122.399 121.223 0.009 0.000 2.083 377 L HA -0.202 4.139 4.340 0.000 0.000 0.209 377 L C 2.202 179.159 176.870 0.146 0.000 1.083 377 L CA 1.730 56.605 54.840 0.059 0.000 0.752 377 L CB -0.348 41.722 42.059 0.018 0.000 0.899 377 L HN 0.195 nan 8.230 nan 0.000 0.433 378 Q N -0.098 119.790 119.800 0.147 0.000 2.079 378 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 378 Q C 0.780 176.947 176.000 0.279 0.000 0.974 378 Q CA 1.281 57.236 55.803 0.254 0.000 0.840 378 Q CB -0.154 28.705 28.738 0.201 0.000 0.898 378 Q HN 0.623 nan 8.270 nan 0.000 0.430 382 I N 2.370 122.865 120.570 -0.124 0.000 2.113 382 I HA -0.341 3.829 4.170 0.000 0.000 0.238 382 I C 2.450 178.456 176.117 -0.185 0.000 1.070 382 I CA 1.917 63.053 61.300 -0.273 0.000 1.332 382 I CB -0.904 37.049 38.000 -0.077 0.000 1.044 382 I HN 0.041 nan 8.210 nan 0.000 0.402 383 L N 0.575 121.782 121.223 -0.027 0.000 2.129 383 L HA -0.267 4.074 4.340 0.000 0.000 0.212 383 L C 2.754 179.613 176.870 -0.018 0.000 1.087 383 L CA 1.376 56.209 54.840 -0.012 0.000 0.757 383 L CB -0.230 41.867 42.059 0.064 0.000 0.896 383 L HN 0.138 nan 8.230 nan 0.000 0.434 384 R N 0.208 120.756 120.500 0.080 0.000 2.080 384 R HA -0.183 4.157 4.340 0.000 0.000 0.236 384 R C 2.233 178.543 176.300 0.016 0.000 1.137 384 R CA 1.842 58.057 56.100 0.191 0.000 0.943 384 R CB -0.165 30.290 30.300 0.258 0.000 0.846 384 R HN 0.286 nan 8.270 nan 0.000 0.431 385 K N -0.198 120.067 120.400 -0.226 0.000 2.148 385 K HA -0.078 4.242 4.320 0.000 0.000 0.204 385 K C 2.051 178.550 176.600 -0.169 0.000 1.050 385 K CA 1.413 57.540 56.287 -0.268 0.000 0.942 385 K CB -0.129 32.048 32.500 -0.538 0.000 0.724 385 K HN 0.257 nan 8.250 nan 0.000 0.446 386 I N 1.028 121.486 120.570 -0.186 0.000 2.315 386 I HA -0.244 3.926 4.170 0.000 0.000 0.248 386 I C 2.021 177.988 176.117 -0.250 0.000 1.117 386 I CA 0.889 62.072 61.300 -0.196 0.000 1.404 386 I CB -0.170 37.715 38.000 -0.191 0.000 1.071 386 I HN 0.108 nan 8.210 nan 0.000 0.419 387 I N -0.268 120.159 120.570 -0.238 0.000 2.584 387 I HA -0.207 3.963 4.170 0.000 0.000 0.255 387 I C 2.499 178.552 176.117 -0.107 0.000 1.145 387 I CA 1.211 62.337 61.300 -0.290 0.000 1.462 387 I CB -1.552 36.243 38.000 -0.341 0.000 1.102 387 I HN 0.354 nan 8.210 nan 0.000 0.433 388 H N 2.042 121.061 119.070 -0.085 0.000 2.325 388 H HA -0.116 4.440 4.556 0.000 0.000 0.293 388 H C -1.133 174.165 175.328 -0.049 0.000 1.106 388 H CA 1.507 57.538 56.048 -0.029 0.000 1.247 388 H CB -1.119 28.630 29.762 -0.021 0.000 1.359 388 H HN 0.193 nan 8.280 nan 0.000 0.488 392 E N -0.761 119.426 120.200 -0.020 0.000 2.023 392 E HA -0.139 4.211 4.350 0.000 0.000 0.196 392 E C 2.405 179.007 176.600 0.003 0.000 1.003 392 E CA 1.724 58.122 56.400 -0.003 0.000 0.809 392 E CB -0.109 29.591 29.700 -0.000 0.000 0.755 392 E HN 0.440 nan 8.360 nan 0.000 0.449 393 I N 1.474 122.040 120.570 -0.006 0.000 2.353 393 I HA -0.196 3.975 4.170 0.000 0.000 0.248 393 I C 1.686 177.806 176.117 0.003 0.000 1.119 393 I CA 1.096 62.390 61.300 -0.010 0.000 1.417 393 I CB -0.330 37.656 38.000 -0.024 0.000 1.078 393 I HN -0.052 nan 8.210 nan 0.000 0.421 394 D N 1.549 121.951 120.400 0.004 0.000 2.092 394 D HA -0.086 4.555 4.640 0.000 0.000 0.193 394 D C 1.510 177.837 176.300 0.046 0.000 0.994 394 D CA 1.497 55.511 54.000 0.023 0.000 0.828 394 D CB -0.564 40.239 40.800 0.005 0.000 0.963 394 D HN 0.370 nan 8.370 nan 0.000 0.450 398 F N 2.702 122.623 119.950 -0.049 0.000 2.043 398 F HA -0.261 4.267 4.527 0.001 0.000 0.297 398 F C 2.284 178.046 175.800 -0.063 0.000 1.121 398 F CA 2.012 59.977 58.000 -0.057 0.000 1.199 398 F CB -0.011 38.946 39.000 -0.071 0.000 0.968 398 F HN 0.068 nan 8.300 nan 0.000 0.478 399 L N 0.563 122.004 121.223 0.363 0.000 2.017 399 L HA -0.200 4.140 4.340 0.000 0.000 0.208 399 L C 2.214 179.114 176.870 0.050 0.000 1.073 399 L CA 1.804 56.762 54.840 0.197 0.000 0.745 399 L CB -0.698 41.400 42.059 0.064 0.000 0.894 399 L HN 0.303 nan 8.230 nan 0.000 0.432 400 I N -0.372 120.224 120.570 0.043 0.000 2.163 400 I HA -0.361 3.809 4.170 0.000 0.000 0.243 400 I C 2.018 178.124 176.117 -0.019 0.000 1.085 400 I CA 2.041 63.355 61.300 0.023 0.000 1.347 400 I CB -0.487 37.533 38.000 0.033 0.000 1.044 400 I HN 0.412 nan 8.210 nan 0.000 0.408 401 N N 0.524 119.189 118.700 -0.059 0.000 2.142 401 N HA -0.152 4.588 4.740 0.000 0.000 0.186 401 N C 1.751 177.182 175.510 -0.132 0.000 1.023 401 N CA 0.943 53.937 53.050 -0.095 0.000 0.852 401 N CB -0.024 38.390 38.487 -0.121 0.000 0.998 401 N HN 0.256 nan 8.380 nan 0.000 0.424 402 K N 0.648 120.921 120.400 -0.212 0.000 2.217 402 K HA 0.001 4.321 4.320 0.000 0.000 0.202 402 K C 1.843 178.389 176.600 -0.089 0.000 1.051 402 K CA 0.552 56.715 56.287 -0.207 0.000 0.952 402 K CB -0.068 32.223 32.500 -0.347 0.000 0.736 402 K HN 0.240 nan 8.250 nan 0.000 0.453 403 L N 0.860 122.055 121.223 -0.048 0.000 2.156 403 L HA -0.069 4.271 4.340 0.000 0.000 0.208 403 L C 1.393 178.262 176.870 -0.002 0.000 1.095 403 L CA 0.139 54.977 54.840 -0.003 0.000 0.770 403 L CB -0.270 41.803 42.059 0.023 0.000 0.914 403 L HN 0.098 nan 8.230 nan 0.000 0.439 407 K N 0.553 120.975 120.400 0.036 0.000 2.219 407 K HA 0.382 4.702 4.320 0.000 0.000 0.258 407 K C 1.345 177.963 176.600 0.030 0.000 1.008 407 K CA 0.519 56.822 56.287 0.027 0.000 0.928 407 K CB 0.618 33.132 32.500 0.024 0.000 0.983 407 K HN 0.553 nan 8.250 nan 0.000 0.484 408 T N 1.053 115.618 114.554 0.018 0.000 2.746 408 T HA -0.171 4.179 4.350 0.000 0.000 0.267 408 T C 1.603 176.313 174.700 0.017 0.000 1.039 408 T CA 1.936 64.050 62.100 0.024 0.000 1.142 408 T CB -0.385 68.493 68.868 0.017 0.000 0.866 408 T HN 0.726 nan 8.240 nan 0.000 0.444 409 N N 1.321 120.006 118.700 -0.025 0.000 2.120 409 N HA -0.108 4.632 4.740 0.000 0.000 0.188 409 N C 1.419 176.888 175.510 -0.068 0.000 1.024 409 N CA 1.843 54.833 53.050 -0.100 0.000 0.852 409 N CB -0.577 37.818 38.487 -0.155 0.000 1.003 409 N HN 0.348 nan 8.380 nan 0.000 0.424 410 D N -0.064 120.358 120.400 0.036 0.000 2.218 410 D HA -0.142 4.499 4.640 0.000 0.000 0.204 410 D C 1.339 177.721 176.300 0.137 0.000 0.976 410 D CA 0.902 55.003 54.000 0.168 0.000 0.853 410 D CB -0.588 40.319 40.800 0.179 0.000 0.939 410 D HN 0.544 nan 8.370 nan 0.000 0.481 411 D N -0.132 120.321 120.400 0.088 0.000 2.123 411 D HA -0.211 4.429 4.640 0.000 0.000 0.196 411 D C 1.903 178.254 176.300 0.085 0.000 0.992 411 D CA 0.706 54.751 54.000 0.074 0.000 0.833 411 D CB -0.271 40.568 40.800 0.065 0.000 0.954 411 D HN 0.170 nan 8.370 nan 0.000 0.455 412 F N 0.309 120.218 119.950 -0.068 0.000 2.025 412 F HA -0.201 4.326 4.527 0.000 0.000 0.297 412 F C 1.784 177.582 175.800 -0.003 0.000 1.132 412 F CA 1.540 59.485 58.000 -0.091 0.000 1.191 412 F CB -0.829 38.033 39.000 -0.230 0.000 0.963 412 F HN -0.082 nan 8.300 nan 0.000 0.481 413 F N 1.230 120.974 119.950 -0.344 0.000 2.015 413 F HA -0.189 4.338 4.527 0.001 0.000 0.297 413 F C 1.919 177.534 175.800 -0.308 0.000 1.141 413 F CA 1.522 59.262 58.000 -0.433 0.000 1.192 413 F CB -1.639 37.312 39.000 -0.082 0.000 0.957 413 F HN 0.168 nan 8.300 nan 0.000 0.491 414 E N 0.000 120.253 120.200 0.088 0.000 2.725 414 E HA 0.000 4.350 4.350 0.000 0.000 0.291 414 E CA 0.000 56.409 56.400 0.015 0.000 0.976 414 E CB 0.000 29.715 29.700 0.025 0.000 0.812 414 E HN 0.000 nan 8.360 nan 0.000 0.440