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 2w5w_1_B DATA FIRST_RESID 30 DATA SEQUENCE QLKTPKNVIL LISDGAGLSQ ISSTFYFKSG TPNYTQFKNI GLIKTSSSRE DATA SEQUENCE DVTDXASGAT AFSCGIKTYN AAIGVADDST AVKSIVEIAA LNNIKTGVVA DATA SEQUENCE TSSITDATPA SFYAHALNRG LEEEIAMDMT ESDLDFFAGG GLNYFTKRKD DATA SEQUENCE KKDVLAILKG NQFTINTTAL TDFSSIASNR KMGFLLADEA MPTMEKGRGN DATA SEQUENCE FLSAATDLAI QFLSKDNSAF FIMSEGSQID WGGHANNASY LISEINDFDD DATA SEQUENCE AIGTALAFAK KDGNTLVIVT SDHETGGFTL AAKKNKREDG SEYSDYTEIG DATA SEQUENCE PTFSTGGHSA TLIPVFAYGP GSEEFIGIYE NNEIFHKILK VTKWNQ 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 30 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 30 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 31 L N 1.585 122.783 121.223 -0.041 0.000 2.456 31 L HA 0.498 4.833 4.340 -0.008 0.000 0.257 31 L C 0.713 177.557 176.870 -0.045 0.000 1.162 31 L CA -0.815 54.000 54.840 -0.042 0.000 0.808 31 L CB 0.608 42.640 42.059 -0.045 0.000 1.136 31 L HN 0.327 nan 8.230 nan 0.000 0.466 32 K N 0.355 120.727 120.400 -0.047 0.000 2.276 32 K HA 0.203 4.518 4.320 -0.008 0.000 0.259 32 K C -0.466 176.099 176.600 -0.057 0.000 1.001 32 K CA -0.137 56.120 56.287 -0.051 0.000 0.927 32 K CB 0.519 32.984 32.500 -0.058 0.000 0.969 32 K HN 0.507 nan 8.250 nan 0.000 0.490 33 T N 4.320 118.839 114.554 -0.058 0.000 2.756 33 T HA 0.262 4.607 4.350 -0.008 0.000 0.290 33 T C -2.329 172.327 174.700 -0.074 0.000 0.985 33 T CA -1.504 60.552 62.100 -0.073 0.000 0.955 33 T CB 1.282 70.112 68.868 -0.063 0.000 0.930 33 T HN 0.393 nan 8.240 nan 0.000 0.451 34 P HA 0.255 nan 4.420 nan 0.000 0.280 34 P C 0.535 177.791 177.300 -0.073 0.000 1.244 34 P CA -0.529 62.520 63.100 -0.085 0.000 0.784 34 P CB 1.582 33.228 31.700 -0.091 0.000 0.913 35 K N 2.758 123.131 120.400 -0.045 0.000 2.076 35 K HA -0.007 4.308 4.320 -0.008 0.000 0.204 35 K C 0.407 176.999 176.600 -0.014 0.000 1.051 35 K CA 0.884 57.171 56.287 0.000 0.000 0.949 35 K CB 0.168 32.663 32.500 -0.007 0.000 0.726 35 K HN 0.454 nan 8.250 nan 0.000 0.443 36 N N 0.131 118.737 118.700 -0.156 0.000 2.362 36 N HA 0.281 5.016 4.740 -0.008 0.000 0.299 36 N C -1.474 173.922 175.510 -0.190 0.000 1.170 36 N CA -0.569 52.252 53.050 -0.382 0.000 0.825 36 N CB 2.452 40.314 38.487 -1.042 0.000 1.299 36 N HN -0.196 nan 8.380 nan 0.000 0.502 37 V N 1.580 121.436 119.914 -0.096 0.000 2.638 37 V HA 0.511 4.626 4.120 -0.008 0.000 0.306 37 V C -0.401 175.670 176.094 -0.040 0.000 1.052 37 V CA -0.651 61.666 62.300 0.028 0.000 0.885 37 V CB 1.958 33.930 31.823 0.249 0.000 0.999 37 V HN 0.520 nan 8.190 nan 0.000 0.424 38 I N 5.407 125.950 120.570 -0.044 0.000 2.418 38 I HA 0.438 4.604 4.170 -0.008 0.000 0.287 38 I C -1.026 175.002 176.117 -0.149 0.000 1.008 38 I CA -0.692 60.538 61.300 -0.115 0.000 1.104 38 I CB 1.880 39.879 38.000 -0.002 0.000 1.264 38 I HN 0.390 nan 8.210 nan 0.000 0.438 39 L N 8.476 129.547 121.223 -0.254 0.000 2.276 39 L HA 0.543 4.878 4.340 -0.008 0.000 0.286 39 L C -1.103 175.706 176.870 -0.102 0.000 1.024 39 L CA -0.128 54.629 54.840 -0.139 0.000 0.826 39 L CB 0.847 42.874 42.059 -0.052 0.000 1.211 39 L HN 0.441 nan 8.230 nan 0.000 0.422 40 L N 6.542 127.756 121.223 -0.014 0.000 2.282 40 L HA 0.535 4.870 4.340 -0.008 0.000 0.288 40 L C -0.487 176.548 176.870 0.275 0.000 1.033 40 L CA -0.350 54.560 54.840 0.116 0.000 0.807 40 L CB 1.436 43.506 42.059 0.020 0.000 1.209 40 L HN 0.525 nan 8.230 nan 0.000 0.423 41 I N 2.525 123.248 120.570 0.255 0.000 2.389 41 I HA 0.229 4.394 4.170 -0.008 0.000 0.288 41 I C -0.036 175.971 176.117 -0.184 0.000 0.999 41 I CA -0.366 61.001 61.300 0.112 0.000 1.129 41 I CB 1.975 40.068 38.000 0.155 0.000 1.288 41 I HN 0.581 nan 8.210 nan 0.000 0.444 42 S N 3.663 119.041 115.700 -0.535 0.000 2.404 42 S HA 0.233 4.698 4.470 -0.008 0.000 0.309 42 S C -0.318 174.014 174.600 -0.447 0.000 1.076 42 S CA -0.882 56.759 58.200 -0.932 0.000 1.095 42 S CB 0.838 63.332 63.200 -1.176 0.000 0.972 42 S HN 0.522 nan 8.310 nan 0.000 0.484 43 D N 2.824 123.009 120.400 -0.359 0.000 2.401 43 D HA 0.300 4.935 4.640 -0.008 0.000 0.254 43 D C 1.376 177.450 176.300 -0.377 0.000 1.192 43 D CA 1.609 55.430 54.000 -0.300 0.000 0.885 43 D CB 0.479 41.178 40.800 -0.169 0.000 1.147 43 D HN 1.034 nan 8.370 nan 0.000 0.478 44 G N 2.835 111.286 108.800 -0.581 0.000 2.157 44 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.248 44 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.248 44 G C 0.308 175.040 174.900 -0.281 0.000 0.979 44 G CA 0.232 45.041 45.100 -0.485 0.000 0.650 44 G HN 0.834 nan 8.290 nan 0.000 0.529 45 A N 0.569 123.230 122.820 -0.266 0.000 2.294 45 A HA 0.783 5.098 4.320 -0.008 0.000 0.316 45 A C 1.035 178.572 177.584 -0.079 0.000 1.359 45 A CA 0.845 52.785 52.037 -0.162 0.000 0.956 45 A CB 0.370 19.270 19.000 -0.168 0.000 1.155 45 A HN 1.581 nan 8.150 nan 0.000 0.544 46 G N 0.389 109.170 108.800 -0.030 0.000 2.563 46 G HA2 0.389 4.344 3.960 -0.008 0.000 0.283 46 G HA3 0.389 4.344 3.960 -0.008 0.000 0.283 46 G C 0.821 175.739 174.900 0.030 0.000 1.309 46 G CA -0.331 44.776 45.100 0.012 0.000 1.022 46 G HN 0.798 nan 8.290 nan 0.000 0.501 47 L N -0.048 121.194 121.223 0.031 0.000 2.131 47 L HA -0.052 4.283 4.340 -0.008 0.000 0.210 47 L C 2.835 179.738 176.870 0.056 0.000 1.092 47 L CA 2.232 57.089 54.840 0.030 0.000 0.759 47 L CB -0.601 41.462 42.059 0.008 0.000 0.903 47 L HN 0.427 nan 8.230 nan 0.000 0.435 48 S N -0.787 114.968 115.700 0.093 0.000 2.368 48 S HA -0.227 4.239 4.470 -0.008 0.000 0.225 48 S C 1.830 176.635 174.600 0.343 0.000 1.030 48 S CA 1.397 59.703 58.200 0.176 0.000 0.999 48 S CB -0.219 63.073 63.200 0.153 0.000 0.844 48 S HN 0.523 nan 8.310 nan 0.000 0.459 49 Q N 1.032 120.971 119.800 0.233 0.000 2.050 49 Q HA 0.059 4.394 4.340 -0.008 0.000 0.202 49 Q C 2.091 178.126 176.000 0.058 0.000 0.980 49 Q CA 1.216 57.024 55.803 0.008 0.000 0.840 49 Q CB -0.457 28.185 28.738 -0.160 0.000 0.898 49 Q HN 0.510 nan 8.270 nan 0.000 0.424 50 I N 0.006 120.591 120.570 0.026 0.000 2.208 50 I HA -0.327 3.838 4.170 -0.008 0.000 0.245 50 I C 1.927 178.107 176.117 0.104 0.000 1.097 50 I CA 1.183 62.434 61.300 -0.081 0.000 1.363 50 I CB -0.269 37.563 38.000 -0.280 0.000 1.051 50 I HN 0.106 nan 8.210 nan 0.000 0.413 51 S N 0.392 116.194 115.700 0.171 0.000 2.442 51 S HA -0.159 4.307 4.470 -0.008 0.000 0.236 51 S C 2.121 177.035 174.600 0.522 0.000 1.007 51 S CA 1.439 59.816 58.200 0.294 0.000 0.965 51 S CB -0.372 62.934 63.200 0.176 0.000 0.773 51 S HN 0.654 nan 8.310 nan 0.000 0.504 52 S N 1.967 117.954 115.700 0.480 0.000 2.423 52 S HA -0.140 4.325 4.470 -0.008 0.000 0.231 52 S C 1.983 176.901 174.600 0.530 0.000 1.014 52 S CA 1.438 60.006 58.200 0.614 0.000 0.965 52 S CB -1.184 62.346 63.200 0.550 0.000 0.785 52 S HN 0.697 nan 8.310 nan 0.000 0.495 53 T N -1.617 113.160 114.554 0.371 0.000 3.007 53 T HA 0.065 4.410 4.350 -0.008 0.000 0.270 53 T C 1.105 175.811 174.700 0.010 0.000 1.107 53 T CA 0.540 62.754 62.100 0.191 0.000 1.118 53 T CB -0.794 68.152 68.868 0.131 0.000 0.889 53 T HN 0.385 nan 8.240 nan 0.000 0.506 54 F N -0.287 119.694 119.950 0.052 0.000 2.789 54 F HA 0.358 4.880 4.527 -0.008 0.000 0.300 54 F C 1.257 176.754 175.800 -0.505 0.000 1.132 54 F CA -0.283 57.594 58.000 -0.205 0.000 1.404 54 F CB -0.045 38.789 39.000 -0.275 0.000 1.114 54 F HN 0.196 nan 8.300 nan 0.000 0.584 55 Y N -3.762 116.558 120.300 0.035 0.000 2.494 55 Y HA 0.233 4.777 4.550 -0.009 0.000 0.271 55 Y C 0.883 176.489 175.900 -0.489 0.000 1.113 55 Y CA -0.125 57.796 58.100 -0.299 0.000 1.240 55 Y CB 0.102 38.247 38.460 -0.525 0.000 1.268 55 Y HN -0.143 nan 8.280 nan 0.000 0.510 56 F N 0.340 120.416 119.950 0.210 0.000 2.764 56 F HA 0.330 4.852 4.527 -0.007 0.000 0.310 56 F C 0.260 176.110 175.800 0.083 0.000 1.124 56 F CA -0.363 57.723 58.000 0.145 0.000 1.252 56 F CB 0.664 39.762 39.000 0.164 0.000 1.010 56 F HN -0.339 nan 8.300 nan 0.000 0.518 57 K N 0.517 121.005 120.400 0.146 0.000 2.316 57 K HA 0.447 4.762 4.320 -0.008 0.000 0.251 57 K C -0.156 176.449 176.600 0.008 0.000 0.934 57 K CA -0.588 55.742 56.287 0.071 0.000 0.802 57 K CB 1.827 34.342 32.500 0.025 0.000 1.171 57 K HN -0.073 nan 8.250 nan 0.000 0.426 58 S N 2.242 117.946 115.700 0.007 0.000 2.533 58 S HA 0.450 4.915 4.470 -0.008 0.000 0.282 58 S C 0.346 174.917 174.600 -0.049 0.000 1.304 58 S CA 1.162 59.352 58.200 -0.016 0.000 1.063 58 S CB -0.302 62.894 63.200 -0.006 0.000 0.881 58 S HN 0.977 nan 8.310 nan 0.000 0.493 59 G N 4.114 112.877 108.800 -0.061 0.000 2.584 59 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.229 59 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.229 59 G C -0.359 174.467 174.900 -0.122 0.000 1.320 59 G CA -0.229 44.822 45.100 -0.081 0.000 0.891 59 G HN 1.034 nan 8.290 nan 0.000 0.573 60 T N 3.154 117.625 114.554 -0.138 0.000 2.829 60 T HA 0.640 4.985 4.350 -0.008 0.000 0.282 60 T C -2.256 172.297 174.700 -0.245 0.000 0.990 60 T CA -0.534 61.450 62.100 -0.194 0.000 1.028 60 T CB 1.771 70.555 68.868 -0.140 0.000 0.951 60 T HN 0.572 nan 8.240 nan 0.000 0.460 61 P HA 0.284 nan 4.420 nan 0.000 0.275 61 P C 0.720 177.878 177.300 -0.237 0.000 1.228 61 P CA -0.561 62.335 63.100 -0.340 0.000 0.786 61 P CB 0.565 31.912 31.700 -0.589 0.000 0.927 62 N N 0.544 119.104 118.700 -0.235 0.000 2.453 62 N HA -0.121 4.614 4.740 -0.008 0.000 0.183 62 N C 1.494 176.860 175.510 -0.240 0.000 1.041 62 N CA 0.957 53.841 53.050 -0.277 0.000 0.900 62 N CB -0.398 37.883 38.487 -0.343 0.000 0.961 62 N HN 0.512 nan 8.380 nan 0.000 0.443 63 Y N 1.448 121.675 120.300 -0.122 0.000 2.228 63 Y HA -0.239 4.307 4.550 -0.007 0.000 0.285 63 Y C 2.727 178.695 175.900 0.113 0.000 1.178 63 Y CA 1.666 59.763 58.100 -0.005 0.000 1.202 63 Y CB -0.720 37.716 38.460 -0.039 0.000 0.974 63 Y HN 0.204 nan 8.280 nan 0.000 0.527 64 T N -2.524 112.140 114.554 0.183 0.000 3.051 64 T HA -0.159 4.186 4.350 -0.008 0.000 0.269 64 T C 1.386 176.124 174.700 0.063 0.000 1.127 64 T CA 0.979 63.190 62.100 0.185 0.000 1.107 64 T CB -0.213 68.732 68.868 0.128 0.000 0.898 64 T HN 0.464 nan 8.240 nan 0.000 0.517 65 Q N -0.174 119.558 119.800 -0.113 0.000 2.369 65 Q HA 0.160 4.495 4.340 -0.008 0.000 0.206 65 Q C -0.287 175.592 176.000 -0.202 0.000 0.963 65 Q CA 0.405 56.050 55.803 -0.264 0.000 0.894 65 Q CB -0.091 28.324 28.738 -0.537 0.000 0.965 65 Q HN 0.592 nan 8.270 nan 0.000 0.475 66 F N 0.502 120.515 119.950 0.105 0.000 2.384 66 F HA 0.117 4.639 4.527 -0.009 0.000 0.338 66 F C 1.286 177.227 175.800 0.235 0.000 1.103 66 F CA -0.323 57.811 58.000 0.223 0.000 1.157 66 F CB 0.936 40.143 39.000 0.345 0.000 1.167 66 F HN -0.251 nan 8.300 nan 0.000 0.529 67 K N 0.610 121.264 120.400 0.423 0.000 2.286 67 K HA 0.134 4.449 4.320 -0.008 0.000 0.203 67 K C -0.078 176.678 176.600 0.259 0.000 1.078 67 K CA 0.376 56.831 56.287 0.281 0.000 0.957 67 K CB -0.150 32.467 32.500 0.195 0.000 1.018 67 K HN 0.412 nan 8.250 nan 0.000 0.484 68 N N 1.928 120.792 118.700 0.274 0.000 2.420 68 N HA 0.196 4.931 4.740 -0.008 0.000 0.262 68 N C -0.422 175.193 175.510 0.174 0.000 1.144 68 N CA 0.280 53.451 53.050 0.201 0.000 0.952 68 N CB 0.833 39.433 38.487 0.188 0.000 1.081 68 N HN 0.096 nan 8.380 nan 0.000 0.480 69 I N 0.607 121.230 120.570 0.088 0.000 2.582 69 I HA 0.508 4.673 4.170 -0.008 0.000 0.292 69 I C 0.676 176.766 176.117 -0.046 0.000 1.066 69 I CA -0.789 60.471 61.300 -0.066 0.000 1.053 69 I CB 2.332 40.278 38.000 -0.089 0.000 1.241 69 I HN 0.383 nan 8.210 nan 0.000 0.421 70 G N 5.536 114.276 108.800 -0.100 0.000 3.042 70 G HA2 0.882 4.837 3.960 -0.008 0.000 0.278 70 G HA3 0.882 4.837 3.960 -0.008 0.000 0.278 70 G C -1.475 173.296 174.900 -0.215 0.000 1.371 70 G CA -0.658 44.414 45.100 -0.046 0.000 1.009 70 G HN 0.401 nan 8.290 nan 0.000 0.523 71 L N 0.227 121.271 121.223 -0.299 0.000 2.431 71 L HA 0.580 4.915 4.340 -0.008 0.000 0.266 71 L C -0.518 176.069 176.870 -0.472 0.000 0.978 71 L CA -0.877 53.781 54.840 -0.303 0.000 0.822 71 L CB 2.260 44.207 42.059 -0.187 0.000 1.310 71 L HN 0.610 nan 8.230 nan 0.000 0.409 72 I N -0.739 119.641 120.570 -0.316 0.000 2.603 72 I HA 0.571 4.736 4.170 -0.008 0.000 0.300 72 I C -0.618 175.449 176.117 -0.084 0.000 1.017 72 I CA -0.829 60.317 61.300 -0.256 0.000 1.098 72 I CB 1.964 39.922 38.000 -0.071 0.000 1.279 72 I HN 0.538 nan 8.210 nan 0.000 0.437 73 K N 2.870 123.248 120.400 -0.038 0.000 2.201 73 K HA 0.361 4.676 4.320 -0.008 0.000 0.278 73 K C 0.538 177.163 176.600 0.043 0.000 1.027 73 K CA -0.245 56.046 56.287 0.007 0.000 0.909 73 K CB 1.195 33.703 32.500 0.012 0.000 1.062 73 K HN 0.904 nan 8.250 nan 0.000 0.465 74 T N -1.058 113.523 114.554 0.044 0.000 3.054 74 T HA 0.132 4.477 4.350 -0.008 0.000 0.255 74 T C 0.337 175.056 174.700 0.032 0.000 1.035 74 T CA -0.391 61.739 62.100 0.049 0.000 0.941 74 T CB 0.247 69.159 68.868 0.073 0.000 1.026 74 T HN 0.312 nan 8.240 nan 0.000 0.533 75 S N 3.047 118.767 115.700 0.032 0.000 2.563 75 S HA 0.377 4.842 4.470 -0.008 0.000 0.284 75 S C 0.912 175.522 174.600 0.017 0.000 1.331 75 S CA -0.352 57.863 58.200 0.026 0.000 1.047 75 S CB 0.752 63.968 63.200 0.026 0.000 0.859 75 S HN 0.818 nan 8.310 nan 0.000 0.514 76 S N 1.360 117.068 115.700 0.014 0.000 2.646 76 S HA 0.258 4.723 4.470 -0.008 0.000 0.273 76 S C 1.475 176.087 174.600 0.020 0.000 1.168 76 S CA -0.048 58.156 58.200 0.007 0.000 1.013 76 S CB 0.442 63.648 63.200 0.010 0.000 1.098 76 S HN 0.762 nan 8.310 nan 0.000 0.544 77 S N -0.077 115.640 115.700 0.027 0.000 2.481 77 S HA 0.093 4.558 4.470 -0.008 0.000 0.231 77 S C 1.396 176.023 174.600 0.044 0.000 0.996 77 S CA 0.127 58.349 58.200 0.038 0.000 0.942 77 S CB -0.479 62.750 63.200 0.049 0.000 0.768 77 S HN 0.741 nan 8.310 nan 0.000 0.520 78 R N -0.055 120.477 120.500 0.052 0.000 2.517 78 R HA 0.379 4.715 4.340 -0.008 0.000 0.265 78 R C -0.665 175.654 176.300 0.032 0.000 0.921 78 R CA 0.101 56.227 56.100 0.044 0.000 1.054 78 R CB 0.640 30.976 30.300 0.059 0.000 1.340 78 R HN 0.340 nan 8.270 nan 0.000 0.551 79 E N 0.012 120.231 120.200 0.031 0.000 2.275 79 E HA 0.147 4.492 4.350 -0.008 0.000 0.270 79 E C -0.747 175.866 176.600 0.022 0.000 0.882 79 E CA -0.413 56.001 56.400 0.024 0.000 0.758 79 E CB 1.924 31.639 29.700 0.024 0.000 1.195 79 E HN -0.167 nan 8.360 nan 0.000 0.419 80 D N 0.637 121.049 120.400 0.020 0.000 2.144 80 D HA -0.060 4.575 4.640 -0.008 0.000 0.199 80 D C 0.214 176.530 176.300 0.027 0.000 0.984 80 D CA 1.045 55.058 54.000 0.022 0.000 0.834 80 D CB 0.352 41.164 40.800 0.020 0.000 0.955 80 D HN 0.113 nan 8.370 nan 0.000 0.465 81 V N 0.914 120.844 119.914 0.026 0.000 2.350 81 V HA 0.186 4.301 4.120 -0.008 0.000 0.276 81 V C 0.571 176.683 176.094 0.029 0.000 1.028 81 V CA -0.541 61.780 62.300 0.034 0.000 0.860 81 V CB 1.508 33.351 31.823 0.033 0.000 0.990 81 V HN -0.052 nan 8.190 nan 0.000 0.453 82 T N 3.663 118.236 114.554 0.032 0.000 2.849 82 T HA 0.277 4.622 4.350 -0.008 0.000 0.284 82 T C -0.205 174.522 174.700 0.045 0.000 1.004 82 T CA -0.547 61.568 62.100 0.025 0.000 1.021 82 T CB 0.879 69.760 68.868 0.022 0.000 1.013 82 T HN 0.957 nan 8.240 nan 0.000 0.527 86 S N 0.734 116.370 115.700 -0.105 0.000 2.383 86 S HA 0.093 4.558 4.470 -0.008 0.000 0.227 86 S C 1.997 176.496 174.600 -0.169 0.000 1.026 86 S CA 1.927 60.036 58.200 -0.151 0.000 0.981 86 S CB -0.979 62.151 63.200 -0.116 0.000 0.818 86 S HN 1.411 nan 8.310 nan 0.000 0.472 87 G N 1.446 110.161 108.800 -0.142 0.000 2.422 87 G HA2 0.087 4.042 3.960 -0.008 0.000 0.218 87 G HA3 0.087 4.042 3.960 -0.008 0.000 0.218 87 G C 1.612 176.190 174.900 -0.537 0.000 1.146 87 G CA 0.770 45.709 45.100 -0.269 0.000 0.769 87 G HN 0.773 nan 8.290 nan 0.000 0.547 88 A N -0.002 122.658 122.820 -0.267 0.000 1.930 88 A HA 0.109 4.424 4.320 -0.008 0.000 0.215 88 A C 2.481 179.935 177.584 -0.216 0.000 1.176 88 A CA 2.118 54.073 52.037 -0.137 0.000 0.632 88 A CB -0.633 18.438 19.000 0.118 0.000 0.819 88 A HN 0.251 nan 8.150 nan 0.000 0.445 89 T N 0.430 114.842 114.554 -0.237 0.000 2.867 89 T HA 0.001 4.346 4.350 -0.008 0.000 0.268 89 T C 2.178 176.746 174.700 -0.220 0.000 1.057 89 T CA 1.283 63.230 62.100 -0.254 0.000 1.136 89 T CB -0.361 68.367 68.868 -0.234 0.000 0.874 89 T HN 0.570 nan 8.240 nan 0.000 0.466 90 A N 1.275 123.962 122.820 -0.222 0.000 1.908 90 A HA -0.069 4.247 4.320 -0.008 0.000 0.218 90 A C 1.881 179.517 177.584 0.086 0.000 1.181 90 A CA 1.462 53.429 52.037 -0.117 0.000 0.627 90 A CB -0.834 18.070 19.000 -0.159 0.000 0.818 90 A HN 0.448 nan 8.150 nan 0.000 0.445 91 F N 0.866 120.864 119.950 0.080 0.000 2.163 91 F HA -0.069 4.453 4.527 -0.008 0.000 0.297 91 F C 2.941 178.827 175.800 0.142 0.000 1.094 91 F CA 1.053 59.176 58.000 0.204 0.000 1.290 91 F CB -1.079 38.132 39.000 0.352 0.000 1.017 91 F HN 0.363 nan 8.300 nan 0.000 0.483 92 S N -2.069 113.594 115.700 -0.062 0.000 2.446 92 S HA -0.064 4.401 4.470 -0.008 0.000 0.225 92 S C 1.688 176.234 174.600 -0.091 0.000 1.016 92 S CA 0.933 58.917 58.200 -0.360 0.000 0.943 92 S CB -0.846 61.638 63.200 -1.193 0.000 0.786 92 S HN 0.333 nan 8.310 nan 0.000 0.508 93 C N 0.094 119.216 119.300 -0.296 0.000 3.545 93 C HA 0.688 5.143 4.460 -0.008 0.000 0.368 93 C C 1.827 176.088 174.990 -1.215 0.000 1.400 93 C CA -0.312 58.326 59.018 -0.633 0.000 1.848 93 C CB -0.181 27.351 27.740 -0.346 0.000 2.576 93 C HN 0.774 nan 8.230 nan 0.000 0.683 94 G N 2.161 110.515 108.800 -0.743 0.000 2.137 94 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.237 94 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.237 94 G C -0.110 174.732 174.900 -0.097 0.000 1.002 94 G CA 0.605 45.404 45.100 -0.503 0.000 0.702 94 G HN 0.806 nan 8.290 nan 0.000 0.515 95 I N -3.719 116.771 120.570 -0.133 0.000 2.785 95 I HA 0.774 4.939 4.170 -0.008 0.000 0.302 95 I C -0.182 175.910 176.117 -0.042 0.000 1.069 95 I CA -1.702 59.570 61.300 -0.047 0.000 1.045 95 I CB 1.687 39.638 38.000 -0.082 0.000 1.236 95 I HN -0.262 nan 8.210 nan 0.000 0.429 96 K N 2.758 123.152 120.400 -0.011 0.000 2.322 96 K HA 0.441 4.756 4.320 -0.008 0.000 0.283 96 K C -0.252 176.326 176.600 -0.037 0.000 1.042 96 K CA -0.018 56.258 56.287 -0.018 0.000 0.958 96 K CB 1.404 33.909 32.500 0.010 0.000 0.984 96 K HN 0.868 nan 8.250 nan 0.000 0.473 97 T N 1.254 115.767 114.554 -0.068 0.000 2.778 97 T HA 0.459 4.804 4.350 -0.008 0.000 0.293 97 T C -1.268 173.387 174.700 -0.075 0.000 1.144 97 T CA -0.764 61.278 62.100 -0.097 0.000 1.010 97 T CB 0.411 69.140 68.868 -0.231 0.000 1.325 97 T HN 0.403 nan 8.240 nan 0.000 0.515 98 Y N 1.061 121.345 120.300 -0.026 0.000 2.326 98 Y HA 0.609 5.155 4.550 -0.008 0.000 0.333 98 Y C 0.504 176.390 175.900 -0.024 0.000 1.240 98 Y CA -1.337 56.749 58.100 -0.023 0.000 1.365 98 Y CB -0.167 38.280 38.460 -0.021 0.000 1.289 98 Y HN 0.366 nan 8.280 nan 0.000 0.548 99 N N 1.605 120.391 118.700 0.144 0.000 2.412 99 N HA 0.246 4.981 4.740 -0.008 0.000 0.258 99 N C 0.711 176.302 175.510 0.134 0.000 1.236 99 N CA 1.402 54.496 53.050 0.075 0.000 0.882 99 N CB 0.812 39.335 38.487 0.061 0.000 1.066 99 N HN 1.031 nan 8.380 nan 0.000 0.465 100 A N -0.092 122.747 122.820 0.031 0.000 3.708 100 A HA -0.162 4.153 4.320 -0.008 0.000 0.244 100 A C 0.648 178.197 177.584 -0.059 0.000 0.973 100 A CA 0.644 52.704 52.037 0.038 0.000 1.599 100 A CB -2.038 17.038 19.000 0.126 0.000 0.936 100 A HN 1.012 nan 8.150 nan 0.000 0.804 101 A N 0.507 123.121 122.820 -0.343 0.000 2.477 101 A HA 0.519 4.834 4.320 -0.008 0.000 0.246 101 A C 0.222 177.631 177.584 -0.292 0.000 1.078 101 A CA 0.701 52.406 52.037 -0.552 0.000 0.770 101 A CB -0.042 18.236 19.000 -1.203 0.000 1.011 101 A HN 0.921 nan 8.150 nan 0.000 0.494 102 I N 2.584 123.030 120.570 -0.208 0.000 2.437 102 I HA 0.342 4.507 4.170 -0.008 0.000 0.279 102 I C 1.198 177.215 176.117 -0.167 0.000 1.028 102 I CA 0.648 61.839 61.300 -0.182 0.000 1.142 102 I CB 0.049 37.952 38.000 -0.163 0.000 1.266 102 I HN 1.108 nan 8.210 nan 0.000 0.461 103 G N 5.160 113.851 108.800 -0.182 0.000 2.225 103 G HA2 -0.171 3.785 3.960 -0.008 0.000 0.267 103 G HA3 -0.171 3.785 3.960 -0.008 0.000 0.267 103 G C 0.102 175.046 174.900 0.073 0.000 1.024 103 G CA 0.608 45.656 45.100 -0.088 0.000 0.784 103 G HN 0.764 nan 8.290 nan 0.000 0.507 104 V N -3.909 115.968 119.914 -0.062 0.000 3.001 104 V HA 0.992 5.107 4.120 -0.008 0.000 0.314 104 V C 0.476 176.506 176.094 -0.107 0.000 1.099 104 V CA -0.552 61.720 62.300 -0.047 0.000 0.989 104 V CB 1.594 33.412 31.823 -0.008 0.000 1.040 104 V HN 1.619 nan 8.190 nan 0.000 0.434 105 A N 1.269 124.063 122.820 -0.044 0.000 2.267 105 A HA 0.424 4.739 4.320 -0.008 0.000 0.271 105 A C 0.991 178.610 177.584 0.058 0.000 1.131 105 A CA 0.584 52.606 52.037 -0.025 0.000 0.818 105 A CB -0.061 18.934 19.000 -0.009 0.000 1.118 105 A HN 1.145 nan 8.150 nan 0.000 0.501 106 D N -0.699 119.753 120.400 0.087 0.000 2.190 106 D HA -0.181 4.454 4.640 -0.008 0.000 0.200 106 D C 0.865 177.298 176.300 0.221 0.000 0.992 106 D CA 1.864 55.992 54.000 0.214 0.000 0.854 106 D CB 0.035 40.908 40.800 0.121 0.000 0.936 106 D HN 0.608 nan 8.370 nan 0.000 0.462 107 D N -1.550 118.923 120.400 0.123 0.000 2.325 107 D HA 0.074 4.709 4.640 -0.008 0.000 0.225 107 D C 0.403 176.758 176.300 0.093 0.000 1.096 107 D CA 0.214 54.259 54.000 0.076 0.000 0.844 107 D CB 0.104 40.925 40.800 0.036 0.000 0.925 107 D HN 0.020 nan 8.370 nan 0.000 0.513 108 S N -1.613 114.199 115.700 0.186 0.000 2.857 108 S HA -0.182 4.283 4.470 -0.008 0.000 0.268 108 S C 0.540 175.188 174.600 0.080 0.000 1.297 108 S CA 1.091 59.398 58.200 0.180 0.000 1.280 108 S CB -2.192 61.083 63.200 0.124 0.000 1.562 108 S HN 0.824 nan 8.310 nan 0.000 0.661 109 T N 0.487 115.066 114.554 0.042 0.000 2.910 109 T HA 0.730 5.076 4.350 -0.008 0.000 0.293 109 T C 0.326 175.010 174.700 -0.027 0.000 1.015 109 T CA -0.033 62.068 62.100 0.001 0.000 1.094 109 T CB 1.566 70.428 68.868 -0.009 0.000 0.968 109 T HN 0.765 nan 8.240 nan 0.000 0.521 110 A N 1.886 124.661 122.820 -0.075 0.000 2.445 110 A HA 0.551 4.867 4.320 -0.008 0.000 0.242 110 A C 0.290 177.776 177.584 -0.163 0.000 1.075 110 A CA -0.630 51.305 52.037 -0.169 0.000 0.777 110 A CB 0.159 18.921 19.000 -0.397 0.000 1.013 110 A HN 1.321 nan 8.150 nan 0.000 0.493 111 V N 2.441 122.274 119.914 -0.136 0.000 2.735 111 V HA 0.514 4.629 4.120 -0.008 0.000 0.310 111 V C 0.020 176.084 176.094 -0.050 0.000 1.061 111 V CA -1.009 61.233 62.300 -0.095 0.000 0.913 111 V CB 1.725 33.491 31.823 -0.094 0.000 1.005 111 V HN 1.010 nan 8.190 nan 0.000 0.428 112 K N 3.644 124.021 120.400 -0.039 0.000 2.412 112 K HA 0.341 4.657 4.320 -0.008 0.000 0.281 112 K C 0.307 176.947 176.600 0.067 0.000 1.027 112 K CA 0.332 56.644 56.287 0.041 0.000 0.989 112 K CB 0.545 33.079 32.500 0.057 0.000 0.935 112 K HN 1.001 nan 8.250 nan 0.000 0.475 113 S N 3.362 119.150 115.700 0.146 0.000 2.713 113 S HA 0.181 4.646 4.470 -0.008 0.000 0.283 113 S C 1.072 175.820 174.600 0.246 0.000 1.161 113 S CA -0.849 57.431 58.200 0.134 0.000 0.999 113 S CB 1.080 64.322 63.200 0.070 0.000 1.039 113 S HN 0.667 nan 8.310 nan 0.000 0.548 114 I N 1.499 122.250 120.570 0.302 0.000 2.394 114 I HA -0.057 4.108 4.170 -0.008 0.000 0.251 114 I C 2.023 178.116 176.117 -0.040 0.000 1.136 114 I CA 1.163 62.554 61.300 0.151 0.000 1.425 114 I CB -0.411 37.602 38.000 0.022 0.000 1.079 114 I HN 0.625 nan 8.210 nan 0.000 0.425 115 V N 0.374 120.307 119.914 0.030 0.000 2.343 115 V HA -0.280 3.836 4.120 -0.008 0.000 0.247 115 V C 2.360 178.496 176.094 0.071 0.000 1.051 115 V CA 2.093 64.440 62.300 0.078 0.000 1.036 115 V CB -0.690 31.292 31.823 0.265 0.000 0.654 115 V HN 0.454 nan 8.190 nan 0.000 0.451 116 E N -0.215 120.047 120.200 0.104 0.000 2.106 116 E HA -0.153 4.192 4.350 -0.008 0.000 0.192 116 E C 2.160 178.783 176.600 0.038 0.000 0.984 116 E CA 1.267 57.723 56.400 0.094 0.000 0.806 116 E CB -0.155 29.627 29.700 0.136 0.000 0.750 116 E HN 0.554 nan 8.360 nan 0.000 0.458 117 I N 1.109 121.703 120.570 0.041 0.000 2.179 117 I HA -0.281 3.884 4.170 -0.008 0.000 0.242 117 I C 2.541 178.548 176.117 -0.182 0.000 1.088 117 I CA 0.957 62.258 61.300 0.001 0.000 1.357 117 I CB -0.319 37.741 38.000 0.099 0.000 1.051 117 I HN 0.096 nan 8.210 nan 0.000 0.409 118 A N 0.839 123.478 122.820 -0.302 0.000 1.883 118 A HA -0.243 4.072 4.320 -0.008 0.000 0.217 118 A C 2.553 179.921 177.584 -0.360 0.000 1.186 118 A CA 2.138 53.799 52.037 -0.626 0.000 0.624 118 A CB -1.002 17.709 19.000 -0.482 0.000 0.822 118 A HN 0.446 nan 8.150 nan 0.000 0.444 119 A N -0.432 122.299 122.820 -0.149 0.000 1.908 119 A HA -0.077 4.238 4.320 -0.008 0.000 0.218 119 A C 2.103 179.636 177.584 -0.084 0.000 1.181 119 A CA 1.575 53.570 52.037 -0.070 0.000 0.627 119 A CB -0.630 18.378 19.000 0.012 0.000 0.818 119 A HN 0.492 nan 8.150 nan 0.000 0.445 120 L N -0.264 120.909 121.223 -0.084 0.000 2.362 120 L HA -0.079 4.256 4.340 -0.008 0.000 0.219 120 L C 1.180 177.993 176.870 -0.095 0.000 1.134 120 L CA 0.607 55.411 54.840 -0.061 0.000 0.807 120 L CB -0.319 41.724 42.059 -0.026 0.000 0.927 120 L HN 0.429 nan 8.230 nan 0.000 0.447 121 N N 0.330 118.911 118.700 -0.198 0.000 2.251 121 N HA -0.023 4.712 4.740 -0.008 0.000 0.217 121 N C 0.057 175.443 175.510 -0.207 0.000 1.124 121 N CA 0.003 52.913 53.050 -0.234 0.000 0.843 121 N CB 0.343 38.548 38.487 -0.469 0.000 1.024 121 N HN 0.167 nan 8.380 nan 0.000 0.501 122 N N 0.966 119.581 118.700 -0.142 0.000 2.747 122 N HA -0.152 4.584 4.740 -0.008 0.000 0.249 122 N C -1.112 174.341 175.510 -0.095 0.000 1.107 122 N CA 0.474 53.473 53.050 -0.086 0.000 0.707 122 N CB -1.087 37.373 38.487 -0.046 0.000 1.054 122 N HN 0.204 nan 8.380 nan 0.000 0.555 123 I N 0.356 120.821 120.570 -0.174 0.000 2.353 123 I HA 0.251 4.416 4.170 -0.008 0.000 0.293 123 I C 0.944 177.063 176.117 0.003 0.000 0.992 123 I CA -0.570 60.655 61.300 -0.126 0.000 1.268 123 I CB 1.378 39.153 38.000 -0.375 0.000 1.387 123 I HN -0.028 nan 8.210 nan 0.000 0.478 124 K N 4.355 124.821 120.400 0.111 0.000 2.218 124 K HA 0.403 4.718 4.320 -0.008 0.000 0.276 124 K C 0.141 176.901 176.600 0.265 0.000 1.022 124 K CA -0.195 56.193 56.287 0.168 0.000 0.946 124 K CB 1.271 33.865 32.500 0.157 0.000 1.000 124 K HN 0.795 nan 8.250 nan 0.000 0.468 125 T N -1.523 113.203 114.554 0.287 0.000 2.876 125 T HA 0.761 5.106 4.350 -0.008 0.000 0.289 125 T C 0.057 174.990 174.700 0.388 0.000 1.014 125 T CA -0.991 61.335 62.100 0.378 0.000 0.986 125 T CB 2.100 71.193 68.868 0.374 0.000 1.021 125 T HN 0.530 nan 8.240 nan 0.000 0.458 126 G N 0.344 109.369 108.800 0.375 0.000 2.696 126 G HA2 0.632 4.587 3.960 -0.008 0.000 0.295 126 G HA3 0.632 4.587 3.960 -0.008 0.000 0.295 126 G C -1.818 173.271 174.900 0.315 0.000 1.398 126 G CA -0.833 44.496 45.100 0.381 0.000 0.920 126 G HN 0.892 nan 8.290 nan 0.000 0.492 127 V N 0.518 120.655 119.914 0.371 0.000 2.686 127 V HA 0.658 4.773 4.120 -0.008 0.000 0.306 127 V C -0.591 175.686 176.094 0.304 0.000 1.065 127 V CA -0.629 61.836 62.300 0.275 0.000 0.894 127 V CB 1.818 33.835 31.823 0.324 0.000 1.004 127 V HN 0.667 nan 8.190 nan 0.000 0.424 128 V N 3.166 123.200 119.914 0.199 0.000 2.735 128 V HA 0.995 5.110 4.120 -0.008 0.000 0.310 128 V C -0.034 176.176 176.094 0.193 0.000 1.061 128 V CA -0.293 62.129 62.300 0.204 0.000 0.913 128 V CB 1.909 33.773 31.823 0.068 0.000 1.005 128 V HN 1.119 nan 8.190 nan 0.000 0.428 129 A N 2.005 124.994 122.820 0.281 0.000 2.594 129 A HA 0.717 5.033 4.320 -0.008 0.000 0.295 129 A C 0.313 178.095 177.584 0.330 0.000 1.071 129 A CA 0.234 52.421 52.037 0.250 0.000 0.685 129 A CB 1.901 21.029 19.000 0.213 0.000 1.285 129 A HN 1.001 nan 8.150 nan 0.000 0.405 130 T N -1.619 113.057 114.554 0.204 0.000 3.060 130 T HA 0.237 4.582 4.350 -0.008 0.000 0.249 130 T C 0.998 175.709 174.700 0.018 0.000 1.079 130 T CA 0.907 63.080 62.100 0.122 0.000 1.013 130 T CB -0.608 68.305 68.868 0.075 0.000 0.975 130 T HN 1.291 nan 8.240 nan 0.000 0.518 131 S N 1.351 117.083 115.700 0.054 0.000 2.646 131 S HA 0.529 4.994 4.470 -0.008 0.000 0.273 131 S C 0.431 175.177 174.600 0.244 0.000 1.168 131 S CA -0.574 57.743 58.200 0.196 0.000 1.013 131 S CB 0.754 64.114 63.200 0.267 0.000 1.098 131 S HN 0.341 nan 8.310 nan 0.000 0.544 132 S N -0.786 115.097 115.700 0.306 0.000 2.563 132 S HA 0.041 4.506 4.470 -0.008 0.000 0.284 132 S C 0.908 175.649 174.600 0.236 0.000 1.331 132 S CA -0.515 57.850 58.200 0.276 0.000 1.047 132 S CB -0.406 62.966 63.200 0.287 0.000 0.859 132 S HN 0.644 nan 8.310 nan 0.000 0.514 133 I N 4.192 124.914 120.570 0.252 0.000 2.916 133 I HA -0.052 4.113 4.170 -0.008 0.000 0.267 133 I C 2.142 178.410 176.117 0.252 0.000 1.263 133 I CA 1.741 63.186 61.300 0.241 0.000 1.471 133 I CB -0.380 37.715 38.000 0.158 0.000 1.089 133 I HN 0.922 nan 8.210 nan 0.000 0.468 134 T N -3.503 111.136 114.554 0.142 0.000 3.086 134 T HA 0.098 4.443 4.350 -0.008 0.000 0.250 134 T C 0.819 175.479 174.700 -0.067 0.000 1.074 134 T CA -0.334 61.762 62.100 -0.006 0.000 0.988 134 T CB -0.456 68.233 68.868 -0.298 0.000 0.988 134 T HN 0.202 nan 8.240 nan 0.000 0.530 135 D N 0.993 121.413 120.400 0.034 0.000 2.362 135 D HA 0.480 5.116 4.640 -0.008 0.000 0.238 135 D C 1.573 177.911 176.300 0.064 0.000 1.212 135 D CA 0.508 54.551 54.000 0.071 0.000 0.902 135 D CB 0.783 41.703 40.800 0.200 0.000 1.180 135 D HN 0.133 nan 8.370 nan 0.000 0.445 136 A N 1.238 124.104 122.820 0.077 0.000 1.908 136 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 136 A C 2.101 179.735 177.584 0.083 0.000 1.181 136 A CA 2.316 54.382 52.037 0.048 0.000 0.627 136 A CB -0.949 18.094 19.000 0.071 0.000 0.818 136 A HN 0.690 nan 8.150 nan 0.000 0.445 137 T N 0.533 115.179 114.554 0.154 0.000 2.643 137 T HA -0.074 4.271 4.350 -0.008 0.000 0.264 137 T C -0.195 174.698 174.700 0.321 0.000 1.045 137 T CA 1.626 63.866 62.100 0.233 0.000 1.155 137 T CB -1.302 67.695 68.868 0.215 0.000 0.863 137 T HN 0.451 nan 8.240 nan 0.000 0.420 138 P HA 0.039 nan 4.420 nan 0.000 0.217 138 P C 1.489 178.920 177.300 0.219 0.000 1.150 138 P CA 1.300 64.595 63.100 0.326 0.000 0.832 138 P CB -0.296 31.600 31.700 0.326 0.000 0.787 139 A N 0.052 122.840 122.820 -0.054 0.000 1.978 139 A HA -0.156 4.159 4.320 -0.008 0.000 0.220 139 A C 2.392 179.691 177.584 -0.475 0.000 1.170 139 A CA 2.008 53.701 52.037 -0.574 0.000 0.636 139 A CB -1.620 17.166 19.000 -0.357 0.000 0.810 139 A HN 0.168 nan 8.150 nan 0.000 0.448 140 S N -1.111 114.495 115.700 -0.156 0.000 2.469 140 S HA -0.048 4.417 4.470 -0.008 0.000 0.238 140 S C 1.117 175.543 174.600 -0.290 0.000 0.998 140 S CA 1.013 59.081 58.200 -0.220 0.000 0.957 140 S CB -0.429 62.665 63.200 -0.177 0.000 0.764 140 S HN 0.583 nan 8.310 nan 0.000 0.514 141 F N -0.044 119.883 119.950 -0.038 0.000 2.776 141 F HA 0.174 4.696 4.527 -0.008 0.000 0.300 141 F C 1.385 177.275 175.800 0.149 0.000 1.116 141 F CA -0.098 57.976 58.000 0.124 0.000 1.375 141 F CB 0.022 39.201 39.000 0.299 0.000 1.109 141 F HN 0.400 nan 8.300 nan 0.000 0.585 142 Y N -2.949 117.415 120.300 0.107 0.000 2.590 142 Y HA 0.747 5.292 4.550 -0.008 0.000 0.263 142 Y C 0.108 175.939 175.900 -0.115 0.000 1.069 142 Y CA -0.700 57.424 58.100 0.040 0.000 1.242 142 Y CB -0.519 38.005 38.460 0.107 0.000 1.357 142 Y HN -0.179 nan 8.280 nan 0.000 0.556 143 A N 0.808 123.317 122.820 -0.519 0.000 2.386 143 A HA 0.782 5.097 4.320 -0.008 0.000 0.308 143 A C -1.527 175.671 177.584 -0.644 0.000 1.128 143 A CA -0.713 51.058 52.037 -0.444 0.000 0.789 143 A CB 0.927 19.655 19.000 -0.453 0.000 1.325 143 A HN 0.439 nan 8.150 nan 0.000 0.437 144 H N 0.159 119.186 119.070 -0.070 0.000 2.970 144 H HA 0.630 5.181 4.556 -0.008 0.000 0.315 144 H C -0.583 174.712 175.328 -0.055 0.000 0.992 144 H CA 0.046 56.054 56.048 -0.067 0.000 1.363 144 H CB 1.340 31.080 29.762 -0.035 0.000 1.532 144 H HN 0.913 nan 8.280 nan 0.000 0.514 145 A N 2.887 125.711 122.820 0.007 0.000 2.475 145 A HA 0.392 4.708 4.320 -0.008 0.000 0.301 145 A C 0.643 178.237 177.584 0.017 0.000 1.059 145 A CA -0.685 51.354 52.037 0.003 0.000 0.710 145 A CB 1.138 20.114 19.000 -0.039 0.000 1.288 145 A HN 0.644 nan 8.150 nan 0.000 0.408 146 L N 0.595 121.850 121.223 0.054 0.000 2.275 146 L HA 0.031 4.366 4.340 -0.008 0.000 0.215 146 L C 0.721 177.684 176.870 0.156 0.000 1.119 146 L CA 0.854 55.769 54.840 0.126 0.000 0.790 146 L CB -0.064 42.058 42.059 0.105 0.000 0.919 146 L HN 0.717 nan 8.230 nan 0.000 0.443 147 N N -0.594 118.147 118.700 0.069 0.000 2.406 147 N HA 0.086 4.821 4.740 -0.008 0.000 0.283 147 N C 0.537 176.047 175.510 -0.001 0.000 1.074 147 N CA -0.430 52.656 53.050 0.061 0.000 0.916 147 N CB 1.622 40.142 38.487 0.056 0.000 1.639 147 N HN 0.029 nan 8.380 nan 0.000 0.485 148 R N 1.567 122.060 120.500 -0.013 0.000 2.249 148 R HA -0.024 4.312 4.340 -0.008 0.000 0.230 148 R C 1.278 177.549 176.300 -0.049 0.000 1.121 148 R CA 1.694 57.769 56.100 -0.042 0.000 0.997 148 R CB -0.425 29.860 30.300 -0.025 0.000 0.867 148 R HN 0.460 nan 8.270 nan 0.000 0.465 149 G N 1.568 110.350 108.800 -0.030 0.000 2.598 149 G HA2 -0.047 3.908 3.960 -0.008 0.000 0.215 149 G HA3 -0.047 3.908 3.960 -0.008 0.000 0.215 149 G C 0.903 175.778 174.900 -0.041 0.000 1.131 149 G CA -0.070 45.010 45.100 -0.033 0.000 0.785 149 G HN 0.217 nan 8.290 nan 0.000 0.539 150 L N 1.255 122.451 121.223 -0.046 0.000 2.533 150 L HA 0.222 4.558 4.340 -0.008 0.000 0.239 150 L C 1.374 178.192 176.870 -0.086 0.000 1.376 150 L CA -0.199 54.614 54.840 -0.046 0.000 1.240 150 L CB 0.075 42.115 42.059 -0.031 0.000 1.487 150 L HN 0.243 nan 8.230 nan 0.000 0.419 151 E N 0.206 120.333 120.200 -0.123 0.000 2.208 151 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 151 E C 1.462 177.940 176.600 -0.204 0.000 0.988 151 E CA 0.724 56.967 56.400 -0.262 0.000 0.828 151 E CB 0.291 29.657 29.700 -0.556 0.000 0.763 151 E HN 0.629 nan 8.360 nan 0.000 0.478 152 E N 0.820 120.987 120.200 -0.054 0.000 2.106 152 E HA -0.201 4.144 4.350 -0.008 0.000 0.192 152 E C 2.001 178.548 176.600 -0.088 0.000 0.984 152 E CA 0.731 57.107 56.400 -0.041 0.000 0.806 152 E CB 0.045 29.755 29.700 0.017 0.000 0.750 152 E HN 0.245 nan 8.360 nan 0.000 0.458 153 E N 1.009 121.171 120.200 -0.063 0.000 2.077 153 E HA -0.193 4.152 4.350 -0.008 0.000 0.193 153 E C 2.067 178.633 176.600 -0.057 0.000 0.989 153 E CA 0.787 57.159 56.400 -0.047 0.000 0.800 153 E CB -0.016 29.667 29.700 -0.028 0.000 0.746 153 E HN 0.211 nan 8.360 nan 0.000 0.452 154 I N 1.069 121.585 120.570 -0.089 0.000 2.226 154 I HA -0.280 3.885 4.170 -0.008 0.000 0.245 154 I C 2.602 178.707 176.117 -0.021 0.000 1.100 154 I CA 1.085 62.339 61.300 -0.077 0.000 1.374 154 I CB -0.349 37.565 38.000 -0.143 0.000 1.057 154 I HN 0.204 nan 8.210 nan 0.000 0.413 155 A N 0.249 122.951 122.820 -0.198 0.000 1.908 155 A HA -0.294 4.021 4.320 -0.008 0.000 0.218 155 A C 2.284 179.738 177.584 -0.217 0.000 1.181 155 A CA 2.106 53.863 52.037 -0.466 0.000 0.627 155 A CB -0.638 17.700 19.000 -1.103 0.000 0.818 155 A HN 0.394 nan 8.150 nan 0.000 0.445 156 M N 0.145 119.669 119.600 -0.127 0.000 2.159 156 M HA -0.145 4.330 4.480 -0.008 0.000 0.263 156 M C 1.139 177.470 176.300 0.053 0.000 1.063 156 M CA 2.015 57.306 55.300 -0.016 0.000 1.110 156 M CB -0.573 32.023 32.600 -0.008 0.000 1.374 156 M HN 0.377 nan 8.290 nan 0.000 0.411 157 D N -0.402 120.041 120.400 0.072 0.000 2.149 157 D HA -0.198 4.437 4.640 -0.008 0.000 0.198 157 D C 1.863 178.284 176.300 0.201 0.000 0.990 157 D CA 1.519 55.602 54.000 0.139 0.000 0.839 157 D CB -0.416 40.460 40.800 0.127 0.000 0.948 157 D HN 0.420 nan 8.370 nan 0.000 0.460 158 M N 0.906 120.615 119.600 0.182 0.000 2.149 158 M HA -0.169 4.307 4.480 -0.008 0.000 0.261 158 M C 2.065 178.365 176.300 -0.001 0.000 1.064 158 M CA 1.892 57.154 55.300 -0.064 0.000 1.102 158 M CB -0.842 31.566 32.600 -0.322 0.000 1.369 158 M HN 0.084 nan 8.290 nan 0.000 0.408 159 T N -2.515 112.086 114.554 0.079 0.000 2.962 159 T HA -0.096 4.249 4.350 -0.008 0.000 0.270 159 T C 1.371 176.197 174.700 0.211 0.000 1.088 159 T CA 1.700 63.889 62.100 0.150 0.000 1.127 159 T CB -0.555 68.397 68.868 0.139 0.000 0.883 159 T HN 0.675 nan 8.240 nan 0.000 0.493 160 E N 1.437 121.743 120.200 0.177 0.000 2.481 160 E HA 0.180 4.525 4.350 -0.008 0.000 0.198 160 E C 0.794 177.509 176.600 0.193 0.000 1.027 160 E CA -0.179 56.324 56.400 0.171 0.000 0.900 160 E CB 0.554 30.337 29.700 0.138 0.000 0.993 160 E HN 0.694 nan 8.360 nan 0.000 0.482 161 S N 0.263 116.099 115.700 0.227 0.000 2.634 161 S HA 0.102 4.567 4.470 -0.008 0.000 0.261 161 S C 0.640 175.383 174.600 0.240 0.000 1.271 161 S CA -0.593 57.752 58.200 0.242 0.000 0.985 161 S CB 0.961 64.316 63.200 0.259 0.000 0.968 161 S HN -0.070 nan 8.310 nan 0.000 0.568 162 D N -0.056 120.478 120.400 0.223 0.000 2.339 162 D HA 0.220 4.855 4.640 -0.008 0.000 0.217 162 D C 0.301 176.734 176.300 0.222 0.000 1.050 162 D CA 0.054 54.164 54.000 0.185 0.000 0.856 162 D CB -0.149 40.739 40.800 0.146 0.000 0.922 162 D HN 0.406 nan 8.370 nan 0.000 0.518 163 L N 1.522 122.929 121.223 0.307 0.000 2.514 163 L HA -0.024 4.311 4.340 -0.008 0.000 0.280 163 L C 1.272 178.361 176.870 0.366 0.000 1.223 163 L CA 0.402 55.464 54.840 0.370 0.000 0.864 163 L CB 0.751 43.048 42.059 0.396 0.000 1.118 163 L HN -0.137 nan 8.230 nan 0.000 0.494 164 D N 2.171 122.781 120.400 0.350 0.000 2.392 164 D HA 0.093 4.728 4.640 -0.008 0.000 0.206 164 D C -0.279 176.278 176.300 0.429 0.000 1.046 164 D CA 0.733 54.920 54.000 0.311 0.000 0.865 164 D CB 0.846 41.845 40.800 0.331 0.000 0.969 164 D HN 0.254 nan 8.370 nan 0.000 0.509 165 F N 1.419 121.544 119.950 0.292 0.000 2.608 165 F HA 0.425 4.947 4.527 -0.008 0.000 0.309 165 F C -1.866 174.089 175.800 0.257 0.000 1.103 165 F CA -1.150 56.929 58.000 0.130 0.000 0.954 165 F CB 1.581 40.621 39.000 0.067 0.000 1.267 165 F HN -0.210 nan 8.300 nan 0.000 0.444 166 F N 3.064 122.783 119.950 -0.385 0.000 2.668 166 F HA 0.953 5.475 4.527 -0.008 0.000 0.309 166 F C -1.747 173.889 175.800 -0.273 0.000 1.117 166 F CA -1.171 56.737 58.000 -0.153 0.000 0.951 166 F CB 1.365 40.302 39.000 -0.105 0.000 1.323 166 F HN 0.710 nan 8.300 nan 0.000 0.451 167 A N 1.386 124.369 122.820 0.272 0.000 2.488 167 A HA 0.934 5.249 4.320 -0.008 0.000 0.295 167 A C -0.535 177.340 177.584 0.485 0.000 1.045 167 A CA -0.043 52.178 52.037 0.306 0.000 0.703 167 A CB 1.074 20.204 19.000 0.218 0.000 1.271 167 A HN 2.322 nan 8.150 nan 0.000 0.400 168 G N -0.009 109.056 108.800 0.440 0.000 2.325 168 G HA2 0.647 4.602 3.960 -0.008 0.000 0.295 168 G HA3 0.647 4.602 3.960 -0.008 0.000 0.295 168 G C 0.036 175.037 174.900 0.168 0.000 1.274 168 G CA 0.380 45.677 45.100 0.327 0.000 0.857 168 G HN 1.546 nan 8.290 nan 0.000 0.499 169 G N -2.089 106.794 108.800 0.139 0.000 2.510 169 G HA2 0.606 4.561 3.960 -0.008 0.000 0.280 169 G HA3 0.606 4.561 3.960 -0.008 0.000 0.280 169 G C 1.069 176.114 174.900 0.242 0.000 1.386 169 G CA 0.615 45.799 45.100 0.139 0.000 1.047 169 G HN 2.344 nan 8.290 nan 0.000 0.527 170 G N -2.003 106.966 108.800 0.282 0.000 2.135 170 G HA2 -0.110 3.845 3.960 -0.008 0.000 0.183 170 G HA3 -0.110 3.845 3.960 -0.008 0.000 0.183 170 G C 1.013 176.195 174.900 0.470 0.000 1.004 170 G CA 0.612 45.992 45.100 0.466 0.000 0.677 170 G HN 1.086 nan 8.290 nan 0.000 0.512 171 L N 0.953 122.332 121.223 0.260 0.000 2.129 171 L HA -0.004 4.331 4.340 -0.008 0.000 0.212 171 L C 2.337 179.319 176.870 0.186 0.000 1.087 171 L CA 2.861 57.829 54.840 0.215 0.000 0.757 171 L CB -0.500 41.611 42.059 0.087 0.000 0.896 171 L HN 0.341 nan 8.230 nan 0.000 0.434 172 N N -0.821 117.885 118.700 0.010 0.000 2.137 172 N HA -0.249 4.486 4.740 -0.008 0.000 0.190 172 N C 1.670 177.034 175.510 -0.244 0.000 1.017 172 N CA 1.867 54.801 53.050 -0.194 0.000 0.859 172 N CB -0.518 37.713 38.487 -0.428 0.000 1.002 172 N HN 0.551 nan 8.380 nan 0.000 0.428 173 Y N -1.335 119.002 120.300 0.062 0.000 2.616 173 Y HA 0.026 4.571 4.550 -0.008 0.000 0.296 173 Y C 1.263 176.979 175.900 -0.306 0.000 1.154 173 Y CA 0.355 58.376 58.100 -0.131 0.000 1.325 173 Y CB -0.175 38.158 38.460 -0.211 0.000 1.007 173 Y HN 0.020 nan 8.280 nan 0.000 0.542 174 F N -2.010 117.990 119.950 0.085 0.000 2.653 174 F HA 0.041 4.563 4.527 -0.008 0.000 0.288 174 F C 2.034 177.842 175.800 0.013 0.000 1.121 174 F CA 0.927 58.954 58.000 0.044 0.000 1.384 174 F CB 0.106 39.126 39.000 0.033 0.000 1.115 174 F HN -0.045 nan 8.300 nan 0.000 0.599 175 T N -3.811 110.840 114.554 0.161 0.000 3.016 175 T HA 0.248 4.593 4.350 -0.008 0.000 0.271 175 T C 0.528 175.240 174.700 0.021 0.000 0.968 175 T CA -0.209 61.939 62.100 0.081 0.000 0.891 175 T CB 0.052 68.962 68.868 0.070 0.000 1.149 175 T HN -0.048 nan 8.240 nan 0.000 0.524 176 K N 1.740 122.131 120.400 -0.015 0.000 3.253 176 K HA 0.378 4.694 4.320 -0.008 0.000 0.174 176 K C -0.559 175.998 176.600 -0.071 0.000 1.071 176 K CA -0.320 55.938 56.287 -0.047 0.000 0.836 176 K CB 1.312 33.770 32.500 -0.069 0.000 0.922 176 K HN 0.214 nan 8.250 nan 0.000 0.565 177 R N 0.583 121.058 120.500 -0.041 0.000 2.528 177 R HA 0.259 4.594 4.340 -0.008 0.000 0.271 177 R C 1.159 177.444 176.300 -0.024 0.000 1.056 177 R CA -0.736 55.343 56.100 -0.035 0.000 1.117 177 R CB 0.842 31.131 30.300 -0.018 0.000 1.085 177 R HN -0.077 nan 8.270 nan 0.000 0.530 178 K N 1.293 121.683 120.400 -0.016 0.000 2.211 178 K HA -0.121 4.194 4.320 -0.008 0.000 0.203 178 K C 0.922 177.518 176.600 -0.007 0.000 1.050 178 K CA 1.451 57.732 56.287 -0.011 0.000 0.945 178 K CB -0.088 32.409 32.500 -0.004 0.000 0.732 178 K HN 0.649 nan 8.250 nan 0.000 0.451 179 D N -0.030 120.367 120.400 -0.004 0.000 2.340 179 D HA -0.028 4.607 4.640 -0.008 0.000 0.220 179 D C 0.125 176.425 176.300 -0.000 0.000 1.039 179 D CA 0.031 54.030 54.000 -0.002 0.000 0.866 179 D CB 0.079 40.879 40.800 -0.000 0.000 0.913 179 D HN 0.031 nan 8.370 nan 0.000 0.523 180 K N -0.807 119.591 120.400 -0.002 0.000 3.495 180 K HA -0.216 4.099 4.320 -0.008 0.000 0.315 180 K C -0.222 176.383 176.600 0.008 0.000 1.301 180 K CA 0.877 57.165 56.287 0.001 0.000 0.985 180 K CB -1.307 31.193 32.500 0.000 0.000 1.244 180 K HN 0.320 nan 8.250 nan 0.000 0.433 181 K N 1.729 122.135 120.400 0.010 0.000 2.382 181 K HA 0.006 4.321 4.320 -0.008 0.000 0.275 181 K C 0.086 176.703 176.600 0.029 0.000 1.009 181 K CA -0.086 56.212 56.287 0.018 0.000 0.970 181 K CB 0.413 32.923 32.500 0.017 0.000 0.934 181 K HN 0.012 nan 8.250 nan 0.000 0.479 182 D N 3.218 123.640 120.400 0.037 0.000 2.441 182 D HA 0.059 4.694 4.640 -0.008 0.000 0.221 182 D C 0.471 176.817 176.300 0.077 0.000 1.156 182 D CA -0.278 53.755 54.000 0.054 0.000 0.896 182 D CB 0.766 41.593 40.800 0.044 0.000 1.028 182 D HN 0.162 nan 8.370 nan 0.000 0.509 183 V N 4.619 124.599 119.914 0.111 0.000 2.951 183 V HA -0.087 4.028 4.120 -0.008 0.000 0.255 183 V C 2.454 178.680 176.094 0.220 0.000 1.088 183 V CA 0.336 62.731 62.300 0.157 0.000 1.109 183 V CB -0.369 31.536 31.823 0.136 0.000 0.724 183 V HN 0.603 nan 8.190 nan 0.000 0.471 184 L N 0.608 121.949 121.223 0.196 0.000 2.012 184 L HA -0.227 4.108 4.340 -0.008 0.000 0.210 184 L C 2.664 179.575 176.870 0.068 0.000 1.073 184 L CA 2.130 57.031 54.840 0.103 0.000 0.748 184 L CB -0.535 41.558 42.059 0.057 0.000 0.891 184 L HN 0.407 nan 8.230 nan 0.000 0.431 185 A N 0.001 122.862 122.820 0.067 0.000 1.933 185 A HA -0.209 4.107 4.320 -0.008 0.000 0.218 185 A C 2.057 179.683 177.584 0.071 0.000 1.175 185 A CA 1.583 53.653 52.037 0.055 0.000 0.628 185 A CB -0.615 18.412 19.000 0.045 0.000 0.814 185 A HN 0.491 nan 8.150 nan 0.000 0.444 186 I N -0.648 119.975 120.570 0.088 0.000 2.315 186 I HA -0.229 3.936 4.170 -0.008 0.000 0.248 186 I C 2.401 178.596 176.117 0.130 0.000 1.117 186 I CA 0.840 62.200 61.300 0.100 0.000 1.404 186 I CB -0.383 37.676 38.000 0.098 0.000 1.071 186 I HN 0.293 nan 8.210 nan 0.000 0.419 187 L N 0.824 122.125 121.223 0.130 0.000 1.989 187 L HA -0.251 4.084 4.340 -0.008 0.000 0.211 187 L C 2.605 179.610 176.870 0.225 0.000 1.071 187 L CA 1.781 56.707 54.840 0.143 0.000 0.749 187 L CB -0.456 41.597 42.059 -0.011 0.000 0.890 187 L HN 0.188 nan 8.230 nan 0.000 0.431 188 K N -0.519 119.958 120.400 0.128 0.000 2.209 188 K HA -0.095 4.220 4.320 -0.008 0.000 0.204 188 K C 1.866 178.524 176.600 0.098 0.000 1.048 188 K CA 1.085 57.435 56.287 0.106 0.000 0.940 188 K CB -0.357 32.169 32.500 0.044 0.000 0.729 188 K HN 0.406 nan 8.250 nan 0.000 0.451 189 G N 0.744 109.603 108.800 0.098 0.000 2.744 189 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.211 189 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.211 189 G C 0.880 175.835 174.900 0.091 0.000 1.143 189 G CA 0.096 45.243 45.100 0.078 0.000 0.788 189 G HN 0.189 nan 8.290 nan 0.000 0.534 190 N N 0.475 119.262 118.700 0.145 0.000 2.321 190 N HA 0.121 4.857 4.740 -0.008 0.000 0.242 190 N C 0.399 175.949 175.510 0.066 0.000 1.141 190 N CA -0.013 53.124 53.050 0.144 0.000 0.864 190 N CB 0.477 39.110 38.487 0.243 0.000 1.100 190 N HN 0.367 nan 8.380 nan 0.000 0.510 191 Q N -1.260 118.560 119.800 0.034 0.000 2.385 191 Q HA -0.180 4.155 4.340 -0.008 0.000 0.215 191 Q C -0.803 175.121 176.000 -0.127 0.000 0.671 191 Q CA 0.739 56.505 55.803 -0.061 0.000 1.335 191 Q CB -1.632 27.038 28.738 -0.114 0.000 1.425 191 Q HN 0.282 nan 8.270 nan 0.000 0.781 192 F N 1.270 121.214 119.950 -0.010 0.000 2.438 192 F HA 0.194 4.716 4.527 -0.008 0.000 0.356 192 F C 1.124 176.849 175.800 -0.125 0.000 1.099 192 F CA 0.156 58.114 58.000 -0.069 0.000 1.185 192 F CB 1.167 40.137 39.000 -0.049 0.000 1.115 192 F HN -0.257 nan 8.300 nan 0.000 0.526 193 T N 5.536 120.074 114.554 -0.027 0.000 2.794 193 T HA 0.405 4.750 4.350 -0.008 0.000 0.296 193 T C 0.006 174.551 174.700 -0.259 0.000 0.949 193 T CA -0.268 61.756 62.100 -0.127 0.000 1.101 193 T CB 0.341 69.113 68.868 -0.159 0.000 0.905 193 T HN 0.156 nan 8.240 nan 0.000 0.516 194 I N 3.822 124.238 120.570 -0.257 0.000 2.474 194 I HA 0.416 4.581 4.170 -0.008 0.000 0.294 194 I C 0.043 175.939 176.117 -0.368 0.000 1.005 194 I CA -0.894 60.183 61.300 -0.372 0.000 1.113 194 I CB 1.872 39.718 38.000 -0.257 0.000 1.289 194 I HN 0.543 nan 8.210 nan 0.000 0.436 195 N N 3.519 121.921 118.700 -0.497 0.000 2.354 195 N HA 0.301 5.036 4.740 -0.008 0.000 0.287 195 N C 0.140 175.560 175.510 -0.151 0.000 1.016 195 N CA -0.150 52.713 53.050 -0.313 0.000 0.871 195 N CB 1.913 40.173 38.487 -0.378 0.000 1.299 195 N HN 0.693 nan 8.380 nan 0.000 0.482 196 T N -0.753 113.758 114.554 -0.071 0.000 3.132 196 T HA 0.191 4.537 4.350 -0.008 0.000 0.274 196 T C 0.806 175.513 174.700 0.012 0.000 1.011 196 T CA 0.011 62.096 62.100 -0.024 0.000 0.899 196 T CB 0.131 68.976 68.868 -0.037 0.000 1.089 196 T HN 0.319 nan 8.240 nan 0.000 0.543 197 T N 1.719 116.292 114.554 0.031 0.000 3.053 197 T HA 0.715 5.060 4.350 -0.008 0.000 0.236 197 T C 0.719 175.454 174.700 0.059 0.000 0.996 197 T CA 0.567 62.688 62.100 0.035 0.000 1.185 197 T CB 0.135 69.018 68.868 0.025 0.000 0.892 197 T HN 0.689 nan 8.240 nan 0.000 0.432 198 A N -0.087 122.797 122.820 0.106 0.000 2.586 198 A HA 0.663 4.978 4.320 -0.008 0.000 0.290 198 A C -1.683 175.991 177.584 0.150 0.000 1.086 198 A CA -0.841 51.256 52.037 0.100 0.000 0.665 198 A CB 0.258 19.292 19.000 0.056 0.000 1.279 198 A HN 0.276 nan 8.150 nan 0.000 0.423 199 L N 1.690 122.916 121.223 0.004 0.000 2.456 199 L HA 0.383 4.718 4.340 -0.008 0.000 0.272 199 L C 1.165 178.014 176.870 -0.036 0.000 1.189 199 L CA 0.260 54.957 54.840 -0.239 0.000 0.846 199 L CB 1.055 42.940 42.059 -0.291 0.000 1.111 199 L HN 1.017 nan 8.230 nan 0.000 0.475 200 T N -2.041 112.535 114.554 0.036 0.000 2.870 200 T HA 0.395 4.741 4.350 -0.008 0.000 0.277 200 T C -0.451 174.287 174.700 0.063 0.000 1.000 200 T CA -1.064 61.095 62.100 0.098 0.000 0.982 200 T CB 1.680 70.658 68.868 0.182 0.000 1.249 200 T HN 0.581 nan 8.240 nan 0.000 0.589 201 D N -0.549 119.895 120.400 0.074 0.000 2.411 201 D HA 0.126 4.761 4.640 -0.008 0.000 0.251 201 D C 0.803 177.198 176.300 0.157 0.000 1.201 201 D CA -1.102 52.952 54.000 0.090 0.000 0.996 201 D CB 0.327 41.168 40.800 0.068 0.000 1.101 201 D HN 0.374 nan 8.370 nan 0.000 0.504 202 F N 0.756 120.729 119.950 0.038 0.000 2.146 202 F HA -0.121 4.401 4.527 -0.008 0.000 0.298 202 F C 2.271 178.120 175.800 0.083 0.000 1.096 202 F CA 1.460 59.503 58.000 0.072 0.000 1.275 202 F CB -0.471 38.548 39.000 0.033 0.000 1.008 202 F HN 0.270 nan 8.300 nan 0.000 0.480 203 S N -0.223 115.390 115.700 -0.145 0.000 2.383 203 S HA -0.212 4.253 4.470 -0.008 0.000 0.229 203 S C 2.204 176.682 174.600 -0.202 0.000 1.030 203 S CA 1.420 59.471 58.200 -0.249 0.000 1.002 203 S CB -0.628 62.531 63.200 -0.070 0.000 0.829 203 S HN 0.449 nan 8.310 nan 0.000 0.467 204 S N 1.373 117.018 115.700 -0.092 0.000 2.400 204 S HA -0.051 4.414 4.470 -0.008 0.000 0.232 204 S C 1.660 176.223 174.600 -0.062 0.000 1.025 204 S CA 1.394 59.564 58.200 -0.049 0.000 0.993 204 S CB -0.330 62.876 63.200 0.011 0.000 0.808 204 S HN 0.776 nan 8.310 nan 0.000 0.478 205 I N -2.465 118.060 120.570 -0.075 0.000 4.154 205 I HA 0.501 4.666 4.170 -0.008 0.000 0.334 205 I C 1.754 177.886 176.117 0.026 0.000 1.371 205 I CA 0.105 61.405 61.300 0.000 0.000 1.110 205 I CB -0.066 37.986 38.000 0.088 0.000 1.085 205 I HN 0.075 nan 8.210 nan 0.000 0.398 206 A N 2.278 124.925 122.820 -0.287 0.000 1.940 206 A HA -0.210 4.105 4.320 -0.008 0.000 0.219 206 A C 2.440 179.956 177.584 -0.114 0.000 1.176 206 A CA 2.398 54.176 52.037 -0.432 0.000 0.631 206 A CB -0.817 17.695 19.000 -0.813 0.000 0.814 206 A HN 0.668 nan 8.150 nan 0.000 0.446 207 S N -0.558 115.099 115.700 -0.071 0.000 2.593 207 S HA 0.074 4.539 4.470 -0.008 0.000 0.217 207 S C 0.365 174.980 174.600 0.025 0.000 0.966 207 S CA -0.276 57.906 58.200 -0.030 0.000 0.914 207 S CB -0.664 62.512 63.200 -0.041 0.000 0.776 207 S HN 0.619 nan 8.310 nan 0.000 0.523 208 N N 1.627 120.390 118.700 0.105 0.000 2.518 208 N HA 0.279 5.014 4.740 -0.008 0.000 0.266 208 N C 0.908 176.552 175.510 0.224 0.000 1.196 208 N CA -0.557 52.576 53.050 0.139 0.000 0.947 208 N CB 0.602 39.162 38.487 0.122 0.000 1.098 208 N HN 0.076 nan 8.380 nan 0.000 0.450 209 R N 2.000 122.572 120.500 0.120 0.000 2.090 209 R HA 0.096 4.431 4.340 -0.008 0.000 0.228 209 R C -0.432 175.995 176.300 0.212 0.000 1.110 209 R CA 1.656 57.814 56.100 0.097 0.000 0.973 209 R CB 0.260 30.561 30.300 0.001 0.000 0.869 209 R HN 0.526 nan 8.270 nan 0.000 0.440 210 K N -0.873 119.601 120.400 0.123 0.000 2.508 210 K HA 0.368 4.683 4.320 -0.008 0.000 0.260 210 K C -1.546 174.970 176.600 -0.139 0.000 0.949 210 K CA -1.065 55.231 56.287 0.014 0.000 0.834 210 K CB 2.167 34.365 32.500 -0.502 0.000 1.365 210 K HN -0.088 nan 8.250 nan 0.000 0.437 211 M N 0.910 120.303 119.600 -0.346 0.000 2.326 211 M HA 0.495 4.970 4.480 -0.008 0.000 0.292 211 M C -1.348 174.404 176.300 -0.913 0.000 1.081 211 M CA -0.189 54.719 55.300 -0.653 0.000 0.919 211 M CB 2.289 34.322 32.600 -0.945 0.000 1.634 211 M HN 0.684 nan 8.290 nan 0.000 0.451 212 G N 3.802 111.938 108.800 -1.107 0.000 2.590 212 G HA2 0.710 4.665 3.960 -0.008 0.000 0.310 212 G HA3 0.710 4.665 3.960 -0.008 0.000 0.310 212 G C -1.960 172.104 174.900 -1.394 0.000 1.347 212 G CA -0.368 43.606 45.100 -1.878 0.000 0.963 212 G HN 0.552 nan 8.290 nan 0.000 0.494 213 F N 1.407 120.785 119.950 -0.954 0.000 2.426 213 F HA 0.487 5.009 4.527 -0.008 0.000 0.348 213 F C 0.206 175.901 175.800 -0.176 0.000 1.124 213 F CA -0.684 57.072 58.000 -0.407 0.000 1.008 213 F CB 2.313 41.173 39.000 -0.233 0.000 1.139 213 F HN 0.063 nan 8.300 nan 0.000 0.452 214 L N 5.699 126.934 121.223 0.020 0.000 2.356 214 L HA 0.366 4.701 4.340 -0.008 0.000 0.264 214 L C 0.166 177.067 176.870 0.051 0.000 1.029 214 L CA -0.032 54.842 54.840 0.056 0.000 0.897 214 L CB 0.866 42.899 42.059 -0.042 0.000 1.256 214 L HN 0.751 nan 8.230 nan 0.000 0.444 215 L N 2.181 123.436 121.223 0.053 0.000 2.667 215 L HA 0.532 4.868 4.340 -0.008 0.000 0.232 215 L C 0.592 177.444 176.870 -0.029 0.000 1.138 215 L CA 0.047 54.890 54.840 0.006 0.000 0.921 215 L CB 0.232 42.271 42.059 -0.035 0.000 1.180 215 L HN 0.606 nan 8.230 nan 0.000 0.487 216 A N -1.211 121.611 122.820 0.003 0.000 2.612 216 A HA 0.400 4.715 4.320 -0.008 0.000 0.293 216 A C -0.484 177.130 177.584 0.049 0.000 1.075 216 A CA -0.542 51.502 52.037 0.011 0.000 0.680 216 A CB 1.107 20.105 19.000 -0.003 0.000 1.279 216 A HN -0.045 nan 8.150 nan 0.000 0.411 217 D N 0.204 120.626 120.400 0.037 0.000 2.123 217 D HA -0.022 4.613 4.640 -0.008 0.000 0.200 217 D C 0.984 177.315 176.300 0.052 0.000 0.976 217 D CA 1.687 55.704 54.000 0.028 0.000 0.831 217 D CB 0.476 41.272 40.800 -0.006 0.000 0.974 217 D HN 0.575 nan 8.370 nan 0.000 0.469 218 E N 0.022 120.273 120.200 0.085 0.000 4.027 218 E HA 0.496 4.841 4.350 -0.008 0.000 0.301 218 E C 0.105 176.832 176.600 0.212 0.000 0.824 218 E CA -0.443 56.056 56.400 0.165 0.000 1.453 218 E CB -0.387 29.382 29.700 0.115 0.000 2.320 218 E HN -0.026 nan 8.360 nan 0.000 0.484 219 A N 1.979 124.942 122.820 0.240 0.000 2.386 219 A HA 0.314 4.629 4.320 -0.008 0.000 0.248 219 A C 0.662 178.339 177.584 0.155 0.000 1.082 219 A CA -0.285 51.933 52.037 0.302 0.000 0.789 219 A CB -0.035 19.308 19.000 0.573 0.000 1.025 219 A HN 0.288 nan 8.150 nan 0.000 0.490 220 M N 0.992 120.631 119.600 0.065 0.000 2.245 220 M HA 0.130 4.605 4.480 -0.008 0.000 0.312 220 M C -2.007 174.301 176.300 0.014 0.000 1.070 220 M CA -1.627 53.635 55.300 -0.064 0.000 1.162 220 M CB -1.218 31.227 32.600 -0.258 0.000 1.448 220 M HN 0.342 nan 8.290 nan 0.000 0.446 221 P HA 0.053 nan 4.420 nan 0.000 0.269 221 P C -0.170 177.153 177.300 0.038 0.000 1.217 221 P CA -0.051 63.057 63.100 0.012 0.000 0.783 221 P CB 0.114 31.805 31.700 -0.015 0.000 0.898 222 T N -0.877 113.703 114.554 0.044 0.000 2.766 222 T HA 0.105 4.450 4.350 -0.008 0.000 0.295 222 T C 1.457 176.186 174.700 0.048 0.000 1.024 222 T CA -0.510 61.629 62.100 0.065 0.000 1.018 222 T CB 0.136 68.963 68.868 -0.069 0.000 1.002 222 T HN 0.104 nan 8.240 nan 0.000 0.532 223 M N 0.430 120.080 119.600 0.085 0.000 2.117 223 M HA -0.048 4.427 4.480 -0.008 0.000 0.262 223 M C 2.208 178.530 176.300 0.038 0.000 1.065 223 M CA 1.641 56.981 55.300 0.068 0.000 1.114 223 M CB -1.548 31.106 32.600 0.090 0.000 1.361 223 M HN 0.793 nan 8.290 nan 0.000 0.408 224 E N -0.251 119.961 120.200 0.020 0.000 2.265 224 E HA -0.138 4.207 4.350 -0.008 0.000 0.196 224 E C 1.178 177.768 176.600 -0.017 0.000 0.996 224 E CA 0.621 57.018 56.400 -0.005 0.000 0.832 224 E CB 0.102 29.781 29.700 -0.035 0.000 0.756 224 E HN 0.270 nan 8.360 nan 0.000 0.491 225 K N -0.466 119.921 120.400 -0.022 0.000 2.437 225 K HA 0.129 4.444 4.320 -0.008 0.000 0.205 225 K C 0.612 177.208 176.600 -0.005 0.000 1.026 225 K CA 0.441 56.716 56.287 -0.019 0.000 1.153 225 K CB 1.231 33.715 32.500 -0.027 0.000 0.863 225 K HN 0.227 nan 8.250 nan 0.000 0.502 226 G N 1.738 110.541 108.800 0.005 0.000 2.134 226 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.209 226 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.209 226 G C 0.850 175.758 174.900 0.014 0.000 0.993 226 G CA 0.314 45.420 45.100 0.009 0.000 0.669 226 G HN 0.366 nan 8.290 nan 0.000 0.519 227 R N 0.503 121.015 120.500 0.020 0.000 2.127 227 R HA 0.234 4.569 4.340 -0.008 0.000 0.238 227 R C 2.148 178.483 176.300 0.059 0.000 1.134 227 R CA 2.162 58.277 56.100 0.025 0.000 0.975 227 R CB -0.449 29.871 30.300 0.033 0.000 0.865 227 R HN 1.825 nan 8.270 nan 0.000 0.447 228 G N 0.217 109.050 108.800 0.054 0.000 2.564 228 G HA2 -0.442 3.513 3.960 -0.008 0.000 0.273 228 G HA3 -0.442 3.513 3.960 -0.008 0.000 0.273 228 G C -0.036 174.908 174.900 0.072 0.000 1.242 228 G CA 0.368 45.499 45.100 0.052 0.000 0.951 228 G HN 0.706 nan 8.290 nan 0.000 0.564 229 N N 0.276 119.006 118.700 0.051 0.000 2.416 229 N HA 0.303 5.038 4.740 -0.008 0.000 0.215 229 N C 1.613 177.138 175.510 0.025 0.000 1.208 229 N CA 0.815 53.878 53.050 0.021 0.000 0.834 229 N CB -0.043 38.431 38.487 -0.022 0.000 1.072 229 N HN 0.637 nan 8.380 nan 0.000 0.472 230 F N 1.109 121.031 119.950 -0.046 0.000 2.063 230 F HA -0.253 4.269 4.527 -0.008 0.000 0.298 230 F C 1.826 177.589 175.800 -0.062 0.000 1.109 230 F CA 1.344 59.309 58.000 -0.057 0.000 1.212 230 F CB -0.336 38.643 39.000 -0.036 0.000 0.973 230 F HN 0.223 nan 8.300 nan 0.000 0.480 231 L N 0.035 121.150 121.223 -0.179 0.000 2.017 231 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 231 L C 2.488 179.159 176.870 -0.332 0.000 1.073 231 L CA 2.251 56.903 54.840 -0.313 0.000 0.745 231 L CB -1.246 40.800 42.059 -0.021 0.000 0.894 231 L HN 0.203 nan 8.230 nan 0.000 0.432 232 S N -0.447 115.116 115.700 -0.229 0.000 2.356 232 S HA -0.130 4.335 4.470 -0.008 0.000 0.223 232 S C 2.062 176.506 174.600 -0.259 0.000 1.032 232 S CA 1.119 59.183 58.200 -0.227 0.000 1.005 232 S CB -0.549 62.549 63.200 -0.170 0.000 0.867 232 S HN 0.665 nan 8.310 nan 0.000 0.449 233 A N 1.278 123.944 122.820 -0.257 0.000 1.930 233 A HA 0.152 4.467 4.320 -0.008 0.000 0.217 233 A C 2.291 179.678 177.584 -0.328 0.000 1.175 233 A CA 1.655 53.545 52.037 -0.245 0.000 0.627 233 A CB -0.914 17.977 19.000 -0.182 0.000 0.815 233 A HN 0.511 nan 8.150 nan 0.000 0.443 234 A N -1.187 121.338 122.820 -0.492 0.000 1.968 234 A HA -0.002 4.313 4.320 -0.008 0.000 0.217 234 A C 2.256 179.624 177.584 -0.360 0.000 1.169 234 A CA 2.045 53.796 52.037 -0.478 0.000 0.638 234 A CB -1.012 17.504 19.000 -0.806 0.000 0.812 234 A HN 0.408 nan 8.150 nan 0.000 0.446 235 T N -0.339 113.993 114.554 -0.370 0.000 2.777 235 T HA -0.125 4.220 4.350 -0.008 0.000 0.266 235 T C 1.637 176.092 174.700 -0.408 0.000 1.040 235 T CA 1.669 63.559 62.100 -0.350 0.000 1.141 235 T CB -0.353 68.337 68.868 -0.296 0.000 0.868 235 T HN 0.675 nan 8.240 nan 0.000 0.444 236 D N 0.385 120.572 120.400 -0.354 0.000 2.144 236 D HA -0.071 4.565 4.640 -0.008 0.000 0.199 236 D C 1.961 178.026 176.300 -0.391 0.000 0.984 236 D CA 0.511 54.300 54.000 -0.352 0.000 0.834 236 D CB -0.182 40.468 40.800 -0.250 0.000 0.955 236 D HN 0.109 nan 8.370 nan 0.000 0.465 237 L N 0.339 121.359 121.223 -0.339 0.000 2.056 237 L HA 0.039 4.375 4.340 -0.008 0.000 0.207 237 L C 2.144 178.702 176.870 -0.520 0.000 1.078 237 L CA 1.907 56.583 54.840 -0.273 0.000 0.749 237 L CB -0.923 41.063 42.059 -0.121 0.000 0.901 237 L HN 0.093 nan 8.230 nan 0.000 0.433 238 A N -0.230 122.058 122.820 -0.887 0.000 1.883 238 A HA -0.222 4.094 4.320 -0.008 0.000 0.217 238 A C 2.287 179.345 177.584 -0.877 0.000 1.186 238 A CA 2.200 53.449 52.037 -1.313 0.000 0.624 238 A CB -0.922 17.415 19.000 -1.105 0.000 0.822 238 A HN 0.494 nan 8.150 nan 0.000 0.444 239 I N -0.498 119.546 120.570 -0.877 0.000 2.163 239 I HA -0.358 3.807 4.170 -0.008 0.000 0.243 239 I C 2.876 178.430 176.117 -0.939 0.000 1.085 239 I CA 1.815 62.414 61.300 -1.170 0.000 1.347 239 I CB -0.442 36.847 38.000 -1.184 0.000 1.044 239 I HN 0.467 nan 8.210 nan 0.000 0.408 240 Q N -0.284 119.083 119.800 -0.721 0.000 2.084 240 Q HA -0.235 4.101 4.340 -0.008 0.000 0.202 240 Q C 2.230 177.843 176.000 -0.645 0.000 0.978 240 Q CA 1.830 57.170 55.803 -0.771 0.000 0.844 240 Q CB -0.252 27.923 28.738 -0.938 0.000 0.898 240 Q HN 0.463 nan 8.270 nan 0.000 0.426 241 F N 1.020 120.715 119.950 -0.426 0.000 2.146 241 F HA -0.120 4.402 4.527 -0.008 0.000 0.298 241 F C 1.711 177.461 175.800 -0.084 0.000 1.096 241 F CA 1.117 59.115 58.000 -0.002 0.000 1.275 241 F CB 0.061 39.114 39.000 0.088 0.000 1.008 241 F HN -0.058 nan 8.300 nan 0.000 0.480 242 L N -0.177 120.939 121.223 -0.177 0.000 2.395 242 L HA -0.061 4.274 4.340 -0.008 0.000 0.218 242 L C 1.965 178.772 176.870 -0.105 0.000 1.130 242 L CA 0.995 55.749 54.840 -0.143 0.000 0.826 242 L CB -0.606 41.357 42.059 -0.160 0.000 0.941 242 L HN 0.246 nan 8.230 nan 0.000 0.451 243 S N -1.899 113.688 115.700 -0.188 0.000 2.597 243 S HA 0.109 4.574 4.470 -0.008 0.000 0.224 243 S C 0.616 175.193 174.600 -0.038 0.000 0.955 243 S CA -0.531 57.675 58.200 0.010 0.000 0.933 243 S CB -0.215 63.033 63.200 0.081 0.000 0.788 243 S HN 0.166 nan 8.310 nan 0.000 0.488 244 K N 2.191 122.525 120.400 -0.110 0.000 2.527 244 K HA 0.005 4.320 4.320 -0.008 0.000 0.278 244 K C -0.260 176.322 176.600 -0.029 0.000 0.981 244 K CA 0.634 56.883 56.287 -0.064 0.000 1.009 244 K CB 0.040 32.460 32.500 -0.134 0.000 0.895 244 K HN 0.131 nan 8.250 nan 0.000 0.493 245 D N 2.211 122.610 120.400 -0.002 0.000 2.772 245 D HA -0.217 4.418 4.640 -0.008 0.000 0.233 245 D C -0.252 176.059 176.300 0.018 0.000 1.143 245 D CA 1.046 55.049 54.000 0.004 0.000 0.700 245 D CB -1.399 39.395 40.800 -0.010 0.000 1.076 245 D HN 0.820 nan 8.370 nan 0.000 0.430 246 N N -1.323 117.396 118.700 0.031 0.000 2.708 246 N HA -0.240 4.495 4.740 -0.008 0.000 0.251 246 N C -0.382 175.166 175.510 0.064 0.000 1.123 246 N CA 1.264 54.344 53.050 0.050 0.000 0.739 246 N CB -0.753 37.756 38.487 0.038 0.000 1.113 246 N HN 0.473 nan 8.380 nan 0.000 0.561 247 S N -0.958 114.782 115.700 0.067 0.000 2.576 247 S HA 0.671 5.136 4.470 -0.008 0.000 0.276 247 S C 0.578 175.265 174.600 0.145 0.000 1.339 247 S CA -0.001 58.248 58.200 0.082 0.000 1.039 247 S CB 0.744 63.980 63.200 0.060 0.000 0.902 247 S HN 0.482 nan 8.310 nan 0.000 0.516 248 A N 2.977 125.869 122.820 0.119 0.000 2.304 248 A HA 0.694 5.009 4.320 -0.008 0.000 0.271 248 A C -0.360 177.344 177.584 0.200 0.000 1.091 248 A CA -0.513 51.590 52.037 0.111 0.000 0.812 248 A CB -0.073 18.994 19.000 0.110 0.000 1.056 248 A HN 1.063 nan 8.150 nan 0.000 0.489 249 F N -1.295 118.752 119.950 0.161 0.000 2.626 249 F HA 0.782 5.304 4.527 -0.008 0.000 0.311 249 F C -1.290 174.683 175.800 0.289 0.000 1.088 249 F CA -1.867 56.229 58.000 0.160 0.000 0.949 249 F CB 1.343 40.377 39.000 0.057 0.000 1.322 249 F HN 0.503 nan 8.300 nan 0.000 0.461 250 F N 3.194 123.390 119.950 0.409 0.000 2.529 250 F HA 0.816 5.338 4.527 -0.008 0.000 0.320 250 F C -1.757 174.251 175.800 0.345 0.000 1.118 250 F CA -1.143 57.082 58.000 0.375 0.000 0.915 250 F CB 1.357 40.571 39.000 0.358 0.000 1.161 250 F HN 0.512 nan 8.300 nan 0.000 0.445 251 I N 7.211 127.459 120.570 -0.536 0.000 2.582 251 I HA 0.382 4.548 4.170 -0.008 0.000 0.292 251 I C -1.083 174.614 176.117 -0.700 0.000 1.066 251 I CA -0.878 60.183 61.300 -0.398 0.000 1.053 251 I CB 2.083 39.966 38.000 -0.196 0.000 1.241 251 I HN 0.539 nan 8.210 nan 0.000 0.421 252 M N 5.716 125.066 119.600 -0.417 0.000 2.181 252 M HA 0.417 4.892 4.480 -0.008 0.000 0.323 252 M C -1.149 175.041 176.300 -0.184 0.000 1.004 252 M CA -0.090 54.979 55.300 -0.385 0.000 0.941 252 M CB 1.392 33.603 32.600 -0.648 0.000 1.579 252 M HN 0.566 nan 8.290 nan 0.000 0.427 253 S N 4.415 120.041 115.700 -0.124 0.000 2.502 253 S HA 0.503 4.968 4.470 -0.008 0.000 0.304 253 S C -1.108 173.533 174.600 0.068 0.000 1.097 253 S CA -0.526 57.654 58.200 -0.033 0.000 1.045 253 S CB 1.334 64.484 63.200 -0.083 0.000 1.019 253 S HN 0.816 nan 8.310 nan 0.000 0.481 254 E N 3.272 123.534 120.200 0.103 0.000 2.176 254 E HA 0.479 4.825 4.350 -0.008 0.000 0.267 254 E C -0.156 176.527 176.600 0.140 0.000 0.893 254 E CA -0.796 55.680 56.400 0.127 0.000 0.761 254 E CB 1.281 31.030 29.700 0.082 0.000 1.133 254 E HN 0.808 nan 8.360 nan 0.000 0.409 255 G N 2.799 111.676 108.800 0.128 0.000 2.915 255 G HA2 0.087 4.042 3.960 -0.008 0.000 0.298 255 G HA3 0.087 4.042 3.960 -0.008 0.000 0.298 255 G C 0.575 175.360 174.900 -0.193 0.000 0.837 255 G CA -0.282 44.835 45.100 0.028 0.000 1.752 255 G HN 0.458 nan 8.290 nan 0.000 0.526 256 S N 1.689 117.278 115.700 -0.185 0.000 2.406 256 S HA -0.106 4.359 4.470 -0.008 0.000 0.228 256 S C 2.060 176.257 174.600 -0.672 0.000 1.020 256 S CA 0.770 58.777 58.200 -0.322 0.000 0.965 256 S CB 0.060 63.098 63.200 -0.269 0.000 0.798 256 S HN 0.693 nan 8.310 nan 0.000 0.488 257 Q N 0.171 119.551 119.800 -0.701 0.000 2.360 257 Q HA 0.279 4.615 4.340 -0.008 0.000 0.202 257 Q C 1.501 177.131 176.000 -0.616 0.000 0.915 257 Q CA -0.004 55.228 55.803 -0.951 0.000 0.943 257 Q CB -0.182 28.210 28.738 -0.577 0.000 1.064 257 Q HN 0.526 nan 8.270 nan 0.000 0.511 258 I N 0.980 121.284 120.570 -0.443 0.000 2.208 258 I HA -0.303 3.862 4.170 -0.008 0.000 0.245 258 I C 2.026 177.960 176.117 -0.305 0.000 1.097 258 I CA 1.527 62.611 61.300 -0.359 0.000 1.363 258 I CB -0.173 37.638 38.000 -0.315 0.000 1.051 258 I HN 0.199 nan 8.210 nan 0.000 0.413 259 D N 0.294 120.552 120.400 -0.238 0.000 2.123 259 D HA -0.231 4.405 4.640 -0.008 0.000 0.196 259 D C 1.944 178.379 176.300 0.225 0.000 0.992 259 D CA 1.523 55.519 54.000 -0.007 0.000 0.833 259 D CB -0.049 40.846 40.800 0.159 0.000 0.954 259 D HN 0.271 nan 8.370 nan 0.000 0.455 260 W N 0.790 122.056 121.300 -0.057 0.000 2.388 260 W HA 0.225 4.880 4.660 -0.008 0.000 0.294 260 W C 2.529 178.918 176.519 -0.217 0.000 1.212 260 W CA 0.861 58.197 57.345 -0.014 0.000 1.271 260 W CB -1.452 28.035 29.460 0.045 0.000 1.126 260 W HN 0.092 nan 8.180 nan 0.000 0.535 261 G N 0.624 109.152 108.800 -0.453 0.000 2.418 261 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.217 261 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.217 261 G C 1.898 176.724 174.900 -0.124 0.000 1.158 261 G CA 1.382 46.225 45.100 -0.428 0.000 0.771 261 G HN 0.373 nan 8.290 nan 0.000 0.545 262 G N -0.166 108.583 108.800 -0.085 0.000 2.421 262 G HA2 -0.221 3.734 3.960 -0.008 0.000 0.216 262 G HA3 -0.221 3.734 3.960 -0.008 0.000 0.216 262 G C 1.644 176.489 174.900 -0.093 0.000 1.171 262 G CA 1.043 46.135 45.100 -0.014 0.000 0.775 262 G HN 0.469 nan 8.290 nan 0.000 0.543 263 H N 0.741 119.840 119.070 0.047 0.000 2.387 263 H HA 0.006 4.557 4.556 -0.008 0.000 0.299 263 H C 2.794 178.088 175.328 -0.057 0.000 1.099 263 H CA 1.257 57.323 56.048 0.031 0.000 1.315 263 H CB -0.226 29.584 29.762 0.080 0.000 1.380 263 H HN 0.398 nan 8.280 nan 0.000 0.513 264 A N 0.500 123.355 122.820 0.058 0.000 2.238 264 A HA -0.046 4.269 4.320 -0.008 0.000 0.208 264 A C 0.481 177.941 177.584 -0.208 0.000 1.177 264 A CA 0.121 52.154 52.037 -0.008 0.000 0.804 264 A CB -0.056 19.014 19.000 0.117 0.000 0.823 264 A HN 0.417 nan 8.150 nan 0.000 0.482 265 N N 0.270 118.642 118.700 -0.547 0.000 2.705 265 N HA -0.159 4.576 4.740 -0.008 0.000 0.255 265 N C -0.650 174.416 175.510 -0.740 0.000 1.008 265 N CA 1.103 53.315 53.050 -1.396 0.000 0.742 265 N CB -1.476 36.501 38.487 -0.849 0.000 0.906 265 N HN 0.621 nan 8.380 nan 0.000 0.541 266 N N -0.168 118.355 118.700 -0.296 0.000 2.626 266 N HA 0.517 5.252 4.740 -0.008 0.000 0.242 266 N C 0.867 176.544 175.510 0.278 0.000 1.005 266 N CA 0.229 53.334 53.050 0.093 0.000 0.905 266 N CB 0.917 39.520 38.487 0.193 0.000 1.128 266 N HN 0.215 nan 8.380 nan 0.000 0.512 267 A N 2.530 125.602 122.820 0.420 0.000 1.892 267 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 267 A C 2.116 179.793 177.584 0.155 0.000 1.188 267 A CA 2.400 54.663 52.037 0.377 0.000 0.631 267 A CB -0.754 18.417 19.000 0.285 0.000 0.822 267 A HN 0.734 nan 8.150 nan 0.000 0.447 268 S N -1.984 113.793 115.700 0.129 0.000 2.402 268 S HA -0.176 4.289 4.470 -0.008 0.000 0.229 268 S C 1.979 176.672 174.600 0.155 0.000 1.021 268 S CA 1.336 59.586 58.200 0.082 0.000 0.974 268 S CB -0.653 62.586 63.200 0.066 0.000 0.800 268 S HN 0.571 nan 8.310 nan 0.000 0.484 269 Y N 2.422 122.743 120.300 0.036 0.000 2.114 269 Y HA 0.056 4.601 4.550 -0.008 0.000 0.284 269 Y C 2.146 178.053 175.900 0.011 0.000 1.143 269 Y CA 1.116 59.237 58.100 0.036 0.000 1.135 269 Y CB -1.088 37.407 38.460 0.058 0.000 0.980 269 Y HN 0.363 nan 8.280 nan 0.000 0.499 270 L N -0.289 120.945 121.223 0.018 0.000 2.012 270 L HA -0.247 4.088 4.340 -0.008 0.000 0.210 270 L C 2.419 179.206 176.870 -0.139 0.000 1.073 270 L CA 1.933 56.665 54.840 -0.179 0.000 0.748 270 L CB -0.549 41.381 42.059 -0.214 0.000 0.891 270 L HN 0.239 nan 8.230 nan 0.000 0.431 271 I N -0.357 120.162 120.570 -0.086 0.000 2.226 271 I HA -0.306 3.859 4.170 -0.008 0.000 0.245 271 I C 2.731 178.868 176.117 0.033 0.000 1.100 271 I CA 1.510 62.783 61.300 -0.043 0.000 1.374 271 I CB -0.352 37.609 38.000 -0.064 0.000 1.057 271 I HN 0.462 nan 8.210 nan 0.000 0.413 272 S N 0.201 115.940 115.700 0.066 0.000 2.402 272 S HA -0.141 4.324 4.470 -0.008 0.000 0.229 272 S C 1.805 176.458 174.600 0.088 0.000 1.021 272 S CA 0.829 59.083 58.200 0.090 0.000 0.974 272 S CB -0.306 62.960 63.200 0.109 0.000 0.800 272 S HN 0.392 nan 8.310 nan 0.000 0.484 273 E N 1.204 121.447 120.200 0.072 0.000 2.107 273 E HA 0.093 4.438 4.350 -0.008 0.000 0.191 273 E C 2.012 178.641 176.600 0.048 0.000 0.982 273 E CA 0.764 57.189 56.400 0.042 0.000 0.809 273 E CB -0.396 29.272 29.700 -0.054 0.000 0.756 273 E HN 0.638 nan 8.360 nan 0.000 0.459 274 I N 1.408 121.994 120.570 0.026 0.000 2.546 274 I HA -0.198 3.967 4.170 -0.008 0.000 0.255 274 I C 1.522 177.745 176.117 0.177 0.000 1.163 274 I CA 0.653 62.016 61.300 0.106 0.000 1.457 274 I CB 0.092 38.121 38.000 0.049 0.000 1.092 274 I HN -0.053 nan 8.210 nan 0.000 0.434 275 N N 1.049 119.821 118.700 0.119 0.000 2.120 275 N HA -0.249 4.486 4.740 -0.008 0.000 0.188 275 N C 1.492 177.042 175.510 0.068 0.000 1.024 275 N CA 1.796 54.904 53.050 0.097 0.000 0.852 275 N CB -0.484 38.053 38.487 0.083 0.000 1.003 275 N HN 0.451 nan 8.380 nan 0.000 0.424 276 D N -0.307 120.140 120.400 0.079 0.000 2.117 276 D HA -0.144 4.491 4.640 -0.008 0.000 0.197 276 D C 1.798 178.132 176.300 0.055 0.000 0.987 276 D CA 0.642 54.676 54.000 0.058 0.000 0.829 276 D CB -0.235 40.613 40.800 0.079 0.000 0.961 276 D HN 0.174 nan 8.370 nan 0.000 0.460 277 F N 0.984 120.913 119.950 -0.036 0.000 2.126 277 F HA -0.132 4.390 4.527 -0.009 0.000 0.299 277 F C 1.894 177.627 175.800 -0.112 0.000 1.096 277 F CA 1.960 59.924 58.000 -0.061 0.000 1.255 277 F CB -0.592 38.388 39.000 -0.035 0.000 0.997 277 F HN -0.038 nan 8.300 nan 0.000 0.479 278 D N -0.237 120.118 120.400 -0.076 0.000 2.178 278 D HA -0.199 4.436 4.640 -0.008 0.000 0.201 278 D C 1.739 177.860 176.300 -0.299 0.000 0.980 278 D CA 1.592 55.431 54.000 -0.268 0.000 0.842 278 D CB -0.218 40.528 40.800 -0.090 0.000 0.948 278 D HN 0.247 nan 8.370 nan 0.000 0.472 279 D N -0.203 120.078 120.400 -0.198 0.000 2.123 279 D HA -0.136 4.499 4.640 -0.008 0.000 0.196 279 D C 2.025 178.173 176.300 -0.254 0.000 0.992 279 D CA 1.398 55.283 54.000 -0.191 0.000 0.833 279 D CB -0.561 40.167 40.800 -0.120 0.000 0.954 279 D HN 0.323 nan 8.370 nan 0.000 0.455 280 A N 0.658 123.292 122.820 -0.310 0.000 1.933 280 A HA -0.149 4.166 4.320 -0.008 0.000 0.218 280 A C 2.380 179.712 177.584 -0.420 0.000 1.175 280 A CA 0.902 52.724 52.037 -0.358 0.000 0.628 280 A CB -0.714 18.053 19.000 -0.388 0.000 0.814 280 A HN 0.218 nan 8.150 nan 0.000 0.444 281 I N -0.327 119.908 120.570 -0.558 0.000 2.163 281 I HA -0.236 3.929 4.170 -0.008 0.000 0.243 281 I C 2.704 178.608 176.117 -0.356 0.000 1.085 281 I CA 1.234 62.245 61.300 -0.482 0.000 1.347 281 I CB -0.717 36.935 38.000 -0.581 0.000 1.044 281 I HN 0.406 nan 8.210 nan 0.000 0.408 282 G N 0.111 108.710 108.800 -0.334 0.000 2.422 282 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.218 282 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.218 282 G C 1.648 176.410 174.900 -0.229 0.000 1.146 282 G CA 1.366 46.297 45.100 -0.280 0.000 0.769 282 G HN 0.288 nan 8.290 nan 0.000 0.547 283 T N 1.561 115.986 114.554 -0.215 0.000 2.708 283 T HA 0.008 4.353 4.350 -0.008 0.000 0.266 283 T C 2.826 177.446 174.700 -0.134 0.000 1.037 283 T CA 1.554 63.551 62.100 -0.172 0.000 1.146 283 T CB -0.351 68.401 68.868 -0.192 0.000 0.865 283 T HN 0.372 nan 8.240 nan 0.000 0.435 284 A N 1.071 123.796 122.820 -0.158 0.000 1.898 284 A HA 0.056 4.371 4.320 -0.008 0.000 0.216 284 A C 2.309 179.866 177.584 -0.045 0.000 1.181 284 A CA 1.122 53.110 52.037 -0.080 0.000 0.620 284 A CB -0.784 18.151 19.000 -0.108 0.000 0.819 284 A HN 0.463 nan 8.150 nan 0.000 0.442 285 L N -0.875 120.240 121.223 -0.180 0.000 2.093 285 L HA -0.148 4.187 4.340 -0.008 0.000 0.208 285 L C 3.097 179.822 176.870 -0.241 0.000 1.085 285 L CA 0.896 55.556 54.840 -0.301 0.000 0.755 285 L CB -0.563 41.184 42.059 -0.520 0.000 0.904 285 L HN 0.442 nan 8.230 nan 0.000 0.435 286 A N 0.038 122.752 122.820 -0.176 0.000 1.908 286 A HA -0.284 4.031 4.320 -0.008 0.000 0.218 286 A C 2.168 179.718 177.584 -0.056 0.000 1.181 286 A CA 1.676 53.636 52.037 -0.128 0.000 0.627 286 A CB -0.821 18.116 19.000 -0.105 0.000 0.818 286 A HN 0.410 nan 8.150 nan 0.000 0.445 287 F N 0.925 120.803 119.950 -0.120 0.000 2.146 287 F HA -0.021 4.501 4.527 -0.008 0.000 0.298 287 F C 2.490 178.272 175.800 -0.029 0.000 1.096 287 F CA 1.191 59.149 58.000 -0.071 0.000 1.275 287 F CB -0.461 38.504 39.000 -0.059 0.000 1.008 287 F HN 0.236 nan 8.300 nan 0.000 0.480 288 A N 0.254 123.048 122.820 -0.044 0.000 1.933 288 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 288 A C 2.255 179.787 177.584 -0.087 0.000 1.175 288 A CA 1.709 53.711 52.037 -0.058 0.000 0.628 288 A CB -0.625 18.461 19.000 0.143 0.000 0.814 288 A HN 0.459 nan 8.150 nan 0.000 0.444 289 K N -0.474 119.864 120.400 -0.102 0.000 2.103 289 K HA -0.112 4.204 4.320 -0.008 0.000 0.204 289 K C 2.177 178.705 176.600 -0.121 0.000 1.052 289 K CA 1.460 57.711 56.287 -0.061 0.000 0.945 289 K CB -0.103 32.321 32.500 -0.126 0.000 0.722 289 K HN 0.524 nan 8.250 nan 0.000 0.443 290 K N 1.383 121.664 120.400 -0.198 0.000 2.062 290 K HA -0.184 4.131 4.320 -0.008 0.000 0.205 290 K C 1.714 178.152 176.600 -0.270 0.000 1.051 290 K CA 1.940 58.102 56.287 -0.208 0.000 0.941 290 K CB -0.018 32.363 32.500 -0.199 0.000 0.719 290 K HN -0.002 nan 8.250 nan 0.000 0.440 291 D N -1.236 118.883 120.400 -0.469 0.000 2.103 291 D HA -0.069 4.566 4.640 -0.008 0.000 0.199 291 D C 1.161 177.320 176.300 -0.235 0.000 0.978 291 D CA 2.186 55.905 54.000 -0.468 0.000 0.829 291 D CB 0.035 40.311 40.800 -0.875 0.000 0.981 291 D HN 0.453 nan 8.370 nan 0.000 0.464 292 G N -0.377 108.313 108.800 -0.183 0.000 2.184 292 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.264 292 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.264 292 G C 0.606 175.452 174.900 -0.090 0.000 0.975 292 G CA 0.518 45.556 45.100 -0.103 0.000 0.642 292 G HN 0.423 nan 8.290 nan 0.000 0.536 293 N N 0.480 119.122 118.700 -0.097 0.000 2.365 293 N HA 0.204 4.939 4.740 -0.008 0.000 0.257 293 N C -0.522 174.948 175.510 -0.066 0.000 1.287 293 N CA 0.355 53.362 53.050 -0.071 0.000 0.882 293 N CB 1.159 39.613 38.487 -0.054 0.000 1.250 293 N HN 0.285 nan 8.380 nan 0.000 0.507 294 T N 1.248 115.772 114.554 -0.049 0.000 2.841 294 T HA 0.333 4.678 4.350 -0.008 0.000 0.285 294 T C -0.603 174.109 174.700 0.020 0.000 0.991 294 T CA -0.470 61.625 62.100 -0.009 0.000 0.966 294 T CB 2.122 71.056 68.868 0.110 0.000 0.962 294 T HN 0.007 nan 8.240 nan 0.000 0.438 295 L N 5.069 126.290 121.223 -0.004 0.000 2.275 295 L HA 0.710 5.045 4.340 -0.008 0.000 0.288 295 L C -0.953 175.936 176.870 0.031 0.000 1.046 295 L CA -0.257 54.584 54.840 0.002 0.000 0.805 295 L CB 0.809 42.845 42.059 -0.038 0.000 1.193 295 L HN 0.427 nan 8.230 nan 0.000 0.426 296 V N 7.055 127.028 119.914 0.099 0.000 2.384 296 V HA 0.480 4.595 4.120 -0.008 0.000 0.287 296 V C 0.049 176.180 176.094 0.063 0.000 1.020 296 V CA -0.357 62.008 62.300 0.107 0.000 0.850 296 V CB 1.375 33.317 31.823 0.198 0.000 0.987 296 V HN 0.641 nan 8.190 nan 0.000 0.436 297 I N 5.041 125.571 120.570 -0.068 0.000 2.433 297 I HA 0.555 4.721 4.170 -0.008 0.000 0.292 297 I C -0.675 175.391 176.117 -0.086 0.000 1.001 297 I CA -0.780 60.407 61.300 -0.187 0.000 1.119 297 I CB 2.161 39.943 38.000 -0.364 0.000 1.289 297 I HN 0.263 nan 8.210 nan 0.000 0.438 298 V N 4.998 124.865 119.914 -0.078 0.000 2.487 298 V HA 0.669 4.784 4.120 -0.008 0.000 0.298 298 V C -0.110 176.067 176.094 0.140 0.000 1.028 298 V CA -0.202 62.139 62.300 0.069 0.000 0.860 298 V CB 1.812 33.659 31.823 0.040 0.000 0.991 298 V HN 0.879 nan 8.190 nan 0.000 0.427 299 T N 2.941 117.570 114.554 0.126 0.000 2.645 299 T HA 0.655 5.000 4.350 -0.008 0.000 0.300 299 T C -0.944 173.812 174.700 0.093 0.000 1.210 299 T CA -0.205 61.950 62.100 0.092 0.000 1.034 299 T CB 2.124 70.954 68.868 -0.062 0.000 1.537 299 T HN 0.636 nan 8.240 nan 0.000 0.492 300 S N 0.529 116.292 115.700 0.105 0.000 2.667 300 S HA 0.411 4.877 4.470 -0.008 0.000 0.292 300 S C 0.166 174.897 174.600 0.217 0.000 1.126 300 S CA -0.645 57.590 58.200 0.058 0.000 0.881 300 S CB 1.686 64.844 63.200 -0.069 0.000 1.132 300 S HN 0.879 nan 8.310 nan 0.000 0.492 301 D N -0.099 120.338 120.400 0.062 0.000 2.271 301 D HA 0.078 4.714 4.640 -0.008 0.000 0.206 301 D C 0.410 176.722 176.300 0.020 0.000 0.967 301 D CA 1.118 55.150 54.000 0.054 0.000 0.867 301 D CB -0.202 40.607 40.800 0.015 0.000 0.960 301 D HN 0.813 nan 8.370 nan 0.000 0.509 302 H N -3.715 115.331 119.070 -0.039 0.000 2.864 302 H HA 0.424 4.975 4.556 -0.008 0.000 0.265 302 H C -1.324 173.944 175.328 -0.100 0.000 1.452 302 H CA -1.074 54.929 56.048 -0.074 0.000 1.153 302 H CB 0.487 30.163 29.762 -0.143 0.000 1.792 302 H HN -0.138 nan 8.280 nan 0.000 0.472 303 E N 0.488 120.747 120.200 0.098 0.000 2.248 303 E HA 0.462 4.807 4.350 -0.008 0.000 0.272 303 E C -0.830 175.876 176.600 0.176 0.000 1.008 303 E CA -0.224 56.215 56.400 0.065 0.000 0.856 303 E CB 1.841 31.585 29.700 0.074 0.000 1.120 303 E HN 0.768 nan 8.360 nan 0.000 0.397 304 T N 0.039 114.644 114.554 0.086 0.000 2.933 304 T HA 0.543 4.888 4.350 -0.008 0.000 0.305 304 T C 0.527 175.307 174.700 0.133 0.000 1.092 304 T CA 0.479 62.636 62.100 0.095 0.000 1.008 304 T CB 1.147 70.015 68.868 -0.000 0.000 1.102 304 T HN 0.595 nan 8.240 nan 0.000 0.469 305 G N 1.984 110.883 108.800 0.166 0.000 2.234 305 G HA2 0.089 4.044 3.960 -0.008 0.000 0.235 305 G HA3 0.089 4.044 3.960 -0.008 0.000 0.235 305 G C 1.321 176.442 174.900 0.370 0.000 0.997 305 G CA 0.712 45.997 45.100 0.308 0.000 0.623 305 G HN 2.444 nan 8.290 nan 0.000 0.514 306 G N -0.353 108.592 108.800 0.241 0.000 2.273 306 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.280 306 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.280 306 G C 0.344 175.305 174.900 0.101 0.000 1.047 306 G CA 0.509 45.701 45.100 0.154 0.000 0.869 306 G HN 1.950 nan 8.290 nan 0.000 0.502 307 F N 1.767 121.690 119.950 -0.045 0.000 2.623 307 F HA 0.454 4.978 4.527 -0.006 0.000 0.383 307 F C 0.599 176.244 175.800 -0.258 0.000 1.077 307 F CA 1.172 58.964 58.000 -0.347 0.000 1.268 307 F CB 0.730 39.594 39.000 -0.226 0.000 1.053 307 F HN 0.095 nan 8.300 nan 0.000 0.571 308 T N 7.823 121.777 114.554 -1.000 0.000 2.921 308 T HA 0.339 4.684 4.350 -0.008 0.000 0.297 308 T C -0.158 174.057 174.700 -0.808 0.000 1.013 308 T CA -0.675 61.022 62.100 -0.671 0.000 0.990 308 T CB 1.253 69.893 68.868 -0.381 0.000 1.023 308 T HN 0.505 nan 8.240 nan 0.000 0.447 309 L N 2.765 123.650 121.223 -0.564 0.000 2.480 309 L HA 0.459 4.794 4.340 -0.008 0.000 0.243 309 L C 1.123 177.783 176.870 -0.349 0.000 1.315 309 L CA -0.525 54.055 54.840 -0.434 0.000 1.231 309 L CB -0.638 41.228 42.059 -0.321 0.000 1.444 309 L HN 0.717 nan 8.230 nan 0.000 0.409 310 A N 1.041 123.663 122.820 -0.329 0.000 2.346 310 A HA 0.660 4.976 4.320 -0.008 0.000 0.252 310 A C 0.695 178.137 177.584 -0.236 0.000 1.089 310 A CA -0.121 51.757 52.037 -0.264 0.000 0.797 310 A CB 0.466 19.341 19.000 -0.208 0.000 1.047 310 A HN 0.543 nan 8.150 nan 0.000 0.494 311 A N 0.691 123.368 122.820 -0.239 0.000 2.462 311 A HA 0.444 4.759 4.320 -0.008 0.000 0.243 311 A C 0.550 178.087 177.584 -0.079 0.000 1.076 311 A CA -0.067 51.871 52.037 -0.164 0.000 0.773 311 A CB -0.174 18.774 19.000 -0.086 0.000 1.010 311 A HN 0.822 nan 8.150 nan 0.000 0.493 312 K N 1.525 121.893 120.400 -0.053 0.000 2.485 312 K HA 0.075 4.391 4.320 -0.008 0.000 0.277 312 K C -0.223 176.329 176.600 -0.080 0.000 0.990 312 K CA 0.721 56.979 56.287 -0.048 0.000 0.994 312 K CB 0.320 32.804 32.500 -0.027 0.000 0.906 312 K HN 0.602 nan 8.250 nan 0.000 0.488 313 K N 3.565 123.908 120.400 -0.094 0.000 2.227 313 K HA 0.179 4.494 4.320 -0.008 0.000 0.280 313 K C -0.558 175.905 176.600 -0.227 0.000 1.041 313 K CA -0.692 55.505 56.287 -0.150 0.000 0.905 313 K CB 1.023 33.470 32.500 -0.089 0.000 1.068 313 K HN 0.486 nan 8.250 nan 0.000 0.470 314 N N 1.965 120.377 118.700 -0.480 0.000 2.361 314 N HA 0.188 4.923 4.740 -0.008 0.000 0.302 314 N C -1.318 173.946 175.510 -0.409 0.000 1.074 314 N CA -0.552 52.178 53.050 -0.533 0.000 0.850 314 N CB 1.425 39.386 38.487 -0.877 0.000 1.228 314 N HN 0.368 nan 8.380 nan 0.000 0.491 315 K N 1.353 121.700 120.400 -0.088 0.000 2.203 315 K HA 0.474 4.789 4.320 -0.008 0.000 0.251 315 K C 0.315 177.019 176.600 0.175 0.000 0.944 315 K CA -0.605 55.717 56.287 0.059 0.000 0.829 315 K CB 1.246 33.765 32.500 0.032 0.000 1.125 315 K HN 0.620 nan 8.250 nan 0.000 0.430 316 R N 1.924 122.539 120.500 0.192 0.000 1.888 316 R HA 0.316 4.651 4.340 -0.008 0.000 0.123 316 R C 0.399 176.746 176.300 0.078 0.000 1.949 316 R CA -0.342 55.837 56.100 0.133 0.000 1.713 316 R CB -0.205 30.160 30.300 0.108 0.000 1.367 316 R HN 0.719 nan 8.270 nan 0.000 0.489 317 E N 0.382 120.618 120.200 0.060 0.000 2.597 317 E HA -0.066 4.279 4.350 -0.008 0.000 0.256 317 E C 0.639 177.259 176.600 0.034 0.000 1.120 317 E CA 0.436 56.861 56.400 0.042 0.000 1.824 317 E CB -0.479 29.241 29.700 0.033 0.000 3.035 317 E HN 0.475 nan 8.360 nan 0.000 1.045 318 D N 1.670 122.086 120.400 0.026 0.000 2.336 318 D HA 0.160 4.796 4.640 -0.008 0.000 0.229 318 D C 1.219 177.531 176.300 0.020 0.000 1.061 318 D CA 0.945 54.956 54.000 0.018 0.000 0.875 318 D CB 0.448 41.254 40.800 0.009 0.000 0.904 318 D HN 0.317 nan 8.370 nan 0.000 0.525 319 G N -1.779 107.041 108.800 0.034 0.000 3.102 319 G HA2 0.191 4.146 3.960 -0.008 0.000 0.204 319 G HA3 0.191 4.146 3.960 -0.008 0.000 0.204 319 G C 0.727 175.671 174.900 0.073 0.000 1.155 319 G CA 0.453 45.578 45.100 0.042 0.000 0.931 319 G HN 0.153 nan 8.290 nan 0.000 0.691 320 S N -0.293 115.453 115.700 0.077 0.000 4.158 320 S HA -0.288 4.178 4.470 -0.008 0.000 0.539 320 S C 0.450 175.122 174.600 0.120 0.000 1.860 320 S CA 1.841 60.089 58.200 0.080 0.000 4.243 320 S CB -0.852 62.381 63.200 0.055 0.000 0.295 320 S HN 0.630 nan 8.310 nan 0.000 0.455 321 E N 1.401 121.666 120.200 0.109 0.000 2.166 321 E HA 0.602 4.947 4.350 -0.008 0.000 0.275 321 E C -1.148 175.556 176.600 0.173 0.000 0.941 321 E CA -0.597 55.857 56.400 0.089 0.000 0.784 321 E CB 1.142 30.863 29.700 0.036 0.000 1.115 321 E HN 0.493 nan 8.360 nan 0.000 0.399 322 Y N -0.265 120.046 120.300 0.019 0.000 2.571 322 Y HA 0.559 5.104 4.550 -0.008 0.000 0.341 322 Y C -1.024 174.896 175.900 0.033 0.000 1.076 322 Y CA -1.183 56.927 58.100 0.017 0.000 1.029 322 Y CB 1.131 39.594 38.460 0.004 0.000 1.308 322 Y HN 0.161 nan 8.280 nan 0.000 0.461 323 S N 1.978 117.727 115.700 0.081 0.000 2.537 323 S HA 0.218 4.684 4.470 -0.008 0.000 0.275 323 S C -1.120 173.540 174.600 0.100 0.000 1.272 323 S CA -0.423 57.810 58.200 0.055 0.000 1.050 323 S CB 0.604 63.930 63.200 0.210 0.000 0.961 323 S HN 0.662 nan 8.310 nan 0.000 0.496 324 D N 1.505 121.935 120.400 0.050 0.000 2.461 324 D HA 0.226 4.861 4.640 -0.008 0.000 0.240 324 D C -0.164 176.269 176.300 0.220 0.000 1.094 324 D CA -0.593 53.476 54.000 0.115 0.000 0.868 324 D CB 0.200 41.003 40.800 0.005 0.000 1.062 324 D HN 0.405 nan 8.370 nan 0.000 0.530 325 Y N 1.654 121.958 120.300 0.007 0.000 2.639 325 Y HA -0.106 4.444 4.550 0.000 0.000 0.297 325 Y C 2.496 178.390 175.900 -0.011 0.000 1.151 325 Y CA 1.172 59.266 58.100 -0.011 0.000 1.335 325 Y CB -0.820 37.639 38.460 -0.001 0.000 0.994 325 Y HN 0.485 nan 8.280 nan 0.000 0.548 326 T N -2.889 111.753 114.554 0.145 0.000 2.867 326 T HA -0.066 4.279 4.350 -0.008 0.000 0.268 326 T C 0.610 175.334 174.700 0.040 0.000 1.057 326 T CA 0.889 63.040 62.100 0.084 0.000 1.136 326 T CB 0.096 69.008 68.868 0.072 0.000 0.874 326 T HN 0.267 nan 8.240 nan 0.000 0.466 327 E N -0.395 119.818 120.200 0.022 0.000 2.410 327 E HA 0.662 5.007 4.350 -0.008 0.000 0.269 327 E C -1.202 175.371 176.600 -0.045 0.000 0.937 327 E CA -1.012 55.384 56.400 -0.007 0.000 0.793 327 E CB 2.324 32.037 29.700 0.022 0.000 1.314 327 E HN 0.195 nan 8.360 nan 0.000 0.447 328 I N 0.700 121.244 120.570 -0.043 0.000 2.392 328 I HA 0.421 4.587 4.170 -0.008 0.000 0.295 328 I C 0.127 176.270 176.117 0.043 0.000 0.985 328 I CA -0.319 60.950 61.300 -0.052 0.000 1.221 328 I CB 1.687 39.636 38.000 -0.085 0.000 1.366 328 I HN 0.498 nan 8.210 nan 0.000 0.467 329 G N 6.276 115.055 108.800 -0.036 0.000 2.814 329 G HA2 0.548 4.503 3.960 -0.008 0.000 0.300 329 G HA3 0.548 4.503 3.960 -0.008 0.000 0.300 329 G C -2.917 171.910 174.900 -0.121 0.000 1.406 329 G CA -1.230 43.849 45.100 -0.035 0.000 1.041 329 G HN 0.245 nan 8.290 nan 0.000 0.532 330 P HA 0.213 nan 4.420 nan 0.000 0.266 330 P C 0.374 177.466 177.300 -0.347 0.000 1.195 330 P CA 0.236 63.102 63.100 -0.389 0.000 0.768 330 P CB 1.057 32.563 31.700 -0.324 0.000 0.838 331 T N -0.418 113.827 114.554 -0.516 0.000 2.887 331 T HA 0.791 5.137 4.350 -0.008 0.000 0.292 331 T C -0.946 173.460 174.700 -0.490 0.000 1.087 331 T CA -0.655 61.266 62.100 -0.298 0.000 1.009 331 T CB 1.010 69.780 68.868 -0.163 0.000 1.203 331 T HN 0.072 nan 8.240 nan 0.000 0.518 332 F N 0.008 119.951 119.950 -0.012 0.000 2.613 332 F HA 0.614 5.137 4.527 -0.007 0.000 0.314 332 F C 1.121 176.935 175.800 0.022 0.000 1.075 332 F CA -0.819 57.201 58.000 0.034 0.000 0.945 332 F CB 2.726 41.775 39.000 0.082 0.000 1.310 332 F HN 0.800 nan 8.300 nan 0.000 0.467 333 S N -1.498 114.340 115.700 0.230 0.000 2.733 333 S HA 0.292 4.757 4.470 -0.008 0.000 0.247 333 S C 0.002 174.676 174.600 0.123 0.000 1.043 333 S CA 0.028 58.309 58.200 0.135 0.000 1.066 333 S CB 0.530 63.777 63.200 0.078 0.000 1.045 333 S HN 0.713 nan 8.310 nan 0.000 0.586 334 T N -0.552 114.094 114.554 0.154 0.000 2.853 334 T HA 0.587 4.932 4.350 -0.008 0.000 0.311 334 T C 0.511 175.275 174.700 0.106 0.000 1.307 334 T CA 0.128 62.294 62.100 0.111 0.000 1.019 334 T CB 1.307 70.235 68.868 0.100 0.000 1.264 334 T HN 0.165 nan 8.240 nan 0.000 0.497 335 G N 0.648 109.498 108.800 0.084 0.000 3.042 335 G HA2 0.503 4.458 3.960 -0.008 0.000 0.212 335 G HA3 0.503 4.458 3.960 -0.008 0.000 0.212 335 G C 0.613 175.630 174.900 0.194 0.000 1.166 335 G CA 0.336 45.495 45.100 0.099 0.000 0.767 335 G HN 0.954 nan 8.290 nan 0.000 0.546 336 G N -1.276 107.608 108.800 0.139 0.000 3.016 336 G HA2 0.545 4.500 3.960 -0.008 0.000 0.270 336 G HA3 0.545 4.500 3.960 -0.008 0.000 0.270 336 G C -0.879 174.110 174.900 0.149 0.000 1.352 336 G CA -0.929 44.257 45.100 0.143 0.000 1.060 336 G HN 0.352 nan 8.290 nan 0.000 0.538 337 H N -1.010 118.070 119.070 0.017 0.000 2.597 337 H HA 0.454 5.005 4.556 -0.008 0.000 0.370 337 H C 0.512 175.847 175.328 0.012 0.000 1.281 337 H CA 0.187 56.213 56.048 -0.036 0.000 1.422 337 H CB 1.216 30.829 29.762 -0.248 0.000 1.524 337 H HN 0.559 nan 8.280 nan 0.000 0.607 338 S N -0.273 115.537 115.700 0.182 0.000 2.632 338 S HA 0.573 5.038 4.470 -0.008 0.000 0.289 338 S C 0.104 174.765 174.600 0.102 0.000 1.115 338 S CA -0.525 57.746 58.200 0.118 0.000 0.889 338 S CB 1.910 65.172 63.200 0.102 0.000 1.116 338 S HN 0.736 nan 8.310 nan 0.000 0.486 339 A N 0.842 123.706 122.820 0.072 0.000 2.415 339 A HA 0.440 4.756 4.320 -0.008 0.000 0.248 339 A C 0.968 178.580 177.584 0.048 0.000 1.299 339 A CA 0.035 52.108 52.037 0.059 0.000 0.899 339 A CB -0.949 18.077 19.000 0.044 0.000 0.997 339 A HN 0.921 nan 8.150 nan 0.000 0.506 340 T N 0.632 115.215 114.554 0.048 0.000 2.906 340 T HA 0.312 4.657 4.350 -0.008 0.000 0.320 340 T C 0.413 175.127 174.700 0.023 0.000 1.088 340 T CA -0.081 62.037 62.100 0.030 0.000 1.120 340 T CB -0.208 68.677 68.868 0.029 0.000 1.000 340 T HN 0.311 nan 8.240 nan 0.000 0.550 341 L N 3.960 125.184 121.223 0.003 0.000 2.482 341 L HA 0.264 4.599 4.340 -0.008 0.000 0.273 341 L C 0.359 177.217 176.870 -0.021 0.000 1.228 341 L CA -0.434 54.396 54.840 -0.017 0.000 0.827 341 L CB 0.169 42.202 42.059 -0.042 0.000 1.099 341 L HN 0.517 nan 8.230 nan 0.000 0.494 342 I N 2.076 122.626 120.570 -0.034 0.000 2.509 342 I HA 0.376 4.541 4.170 -0.008 0.000 0.293 342 I C -2.290 173.772 176.117 -0.092 0.000 1.020 342 I CA -2.521 58.762 61.300 -0.028 0.000 1.088 342 I CB 1.698 39.713 38.000 0.025 0.000 1.267 342 I HN 0.225 nan 8.210 nan 0.000 0.430 343 P HA 0.219 nan 4.420 nan 0.000 0.271 343 P C -0.658 176.431 177.300 -0.351 0.000 1.216 343 P CA -0.171 62.743 63.100 -0.309 0.000 0.776 343 P CB 0.848 32.331 31.700 -0.362 0.000 0.881 344 V N 3.946 123.571 119.914 -0.481 0.000 2.540 344 V HA 0.475 4.591 4.120 -0.008 0.000 0.302 344 V C -0.434 175.313 176.094 -0.578 0.000 1.035 344 V CA -0.321 61.784 62.300 -0.326 0.000 0.873 344 V CB 0.975 32.756 31.823 -0.070 0.000 0.992 344 V HN 0.347 nan 8.190 nan 0.000 0.428 345 F N 2.462 122.256 119.950 -0.262 0.000 2.520 345 F HA 0.872 5.394 4.527 -0.009 0.000 0.322 345 F C 0.316 175.801 175.800 -0.526 0.000 1.103 345 F CA -0.609 57.063 58.000 -0.547 0.000 0.926 345 F CB 2.181 40.401 39.000 -1.300 0.000 1.154 345 F HN 0.586 nan 8.300 nan 0.000 0.453 346 A N 2.716 125.525 122.820 -0.019 0.000 2.455 346 A HA 0.724 5.039 4.320 -0.008 0.000 0.300 346 A C -2.396 175.462 177.584 0.456 0.000 1.040 346 A CA -0.653 51.452 52.037 0.113 0.000 0.697 346 A CB 1.283 20.214 19.000 -0.116 0.000 1.265 346 A HN 0.764 nan 8.150 nan 0.000 0.407 347 Y N 1.299 121.788 120.300 0.315 0.000 2.492 347 Y HA 0.630 5.175 4.550 -0.008 0.000 0.346 347 Y C 0.317 176.260 175.900 0.072 0.000 0.997 347 Y CA 0.634 58.854 58.100 0.199 0.000 1.025 347 Y CB 1.917 40.426 38.460 0.081 0.000 1.263 347 Y HN 2.171 nan 8.280 nan 0.000 0.454 348 G N 4.212 112.577 108.800 -0.726 0.000 2.498 348 G HA2 -0.086 3.869 3.960 -0.008 0.000 0.651 348 G HA3 -0.086 3.869 3.960 -0.008 0.000 0.651 348 G C -3.234 171.528 174.900 -0.231 0.000 1.284 348 G CA -1.179 43.651 45.100 -0.449 0.000 0.950 348 G HN 0.527 nan 8.290 nan 0.000 0.511 349 P HA 0.363 nan 4.420 nan 0.000 0.263 349 P C 1.066 178.336 177.300 -0.049 0.000 1.195 349 P CA 2.237 65.279 63.100 -0.097 0.000 0.762 349 P CB 0.620 32.271 31.700 -0.083 0.000 0.799 350 G N 2.823 111.609 108.800 -0.024 0.000 2.195 350 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.246 350 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.246 350 G C 1.282 176.270 174.900 0.148 0.000 0.984 350 G CA 0.493 45.613 45.100 0.033 0.000 0.633 350 G HN 0.558 nan 8.290 nan 0.000 0.525 351 S N 0.324 116.089 115.700 0.108 0.000 2.419 351 S HA -0.029 4.436 4.470 -0.008 0.000 0.233 351 S C 1.691 176.443 174.600 0.255 0.000 1.016 351 S CA 1.840 60.158 58.200 0.196 0.000 0.974 351 S CB -0.155 63.088 63.200 0.072 0.000 0.786 351 S HN 0.491 nan 8.310 nan 0.000 0.492 352 E N 1.428 121.703 120.200 0.125 0.000 2.338 352 E HA -0.040 4.305 4.350 -0.008 0.000 0.197 352 E C 1.797 178.427 176.600 0.050 0.000 1.007 352 E CA 0.964 57.415 56.400 0.084 0.000 0.849 352 E CB -0.349 29.368 29.700 0.028 0.000 0.774 352 E HN 0.657 nan 8.360 nan 0.000 0.506 353 E N -0.339 119.866 120.200 0.009 0.000 2.338 353 E HA -0.114 4.231 4.350 -0.008 0.000 0.197 353 E C 0.416 176.769 176.600 -0.412 0.000 1.007 353 E CA 0.756 57.006 56.400 -0.249 0.000 0.849 353 E CB -0.136 29.313 29.700 -0.418 0.000 0.774 353 E HN 0.306 nan 8.360 nan 0.000 0.506 354 F N 0.336 120.264 119.950 -0.036 0.000 2.693 354 F HA 0.241 4.763 4.527 -0.008 0.000 0.303 354 F C 1.062 176.969 175.800 0.178 0.000 1.097 354 F CA -0.366 57.650 58.000 0.027 0.000 1.330 354 F CB -0.277 38.765 39.000 0.070 0.000 1.067 354 F HN -0.005 nan 8.300 nan 0.000 0.565 355 I N -1.916 118.783 120.570 0.216 0.000 3.276 355 I HA 0.786 4.951 4.170 -0.008 0.000 0.306 355 I C 1.085 177.347 176.117 0.243 0.000 1.060 355 I CA -0.263 61.154 61.300 0.195 0.000 1.133 355 I CB -0.057 38.009 38.000 0.111 0.000 1.473 355 I HN 0.234 nan 8.210 nan 0.000 0.649 356 G N 1.853 110.748 108.800 0.158 0.000 2.693 356 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.226 356 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.226 356 G C -0.848 174.144 174.900 0.154 0.000 1.354 356 G CA -0.142 45.049 45.100 0.151 0.000 0.873 356 G HN 0.860 nan 8.290 nan 0.000 0.562 357 I N 1.064 121.717 120.570 0.139 0.000 2.465 357 I HA 0.681 4.846 4.170 -0.008 0.000 0.291 357 I C -0.043 176.142 176.117 0.112 0.000 1.014 357 I CA -0.805 60.486 61.300 -0.016 0.000 1.093 357 I CB 1.810 39.796 38.000 -0.024 0.000 1.267 357 I HN 0.796 nan 8.210 nan 0.000 0.431 358 Y N 2.815 123.134 120.300 0.032 0.000 2.725 358 Y HA 0.526 5.072 4.550 -0.008 0.000 0.333 358 Y C -0.782 175.159 175.900 0.069 0.000 1.242 358 Y CA -1.425 56.700 58.100 0.041 0.000 1.059 358 Y CB 0.543 39.024 38.460 0.035 0.000 1.306 358 Y HN 0.298 nan 8.280 nan 0.000 0.454 359 E N 1.759 122.113 120.200 0.257 0.000 2.383 359 E HA 0.018 4.363 4.350 -0.008 0.000 0.264 359 E C 0.547 177.320 176.600 0.288 0.000 1.050 359 E CA 0.182 56.695 56.400 0.188 0.000 0.896 359 E CB 0.780 30.572 29.700 0.153 0.000 0.982 359 E HN 0.847 nan 8.360 nan 0.000 0.424 360 N N 3.069 121.907 118.700 0.230 0.000 2.132 360 N HA -0.279 4.456 4.740 -0.008 0.000 0.191 360 N C 0.856 176.632 175.510 0.444 0.000 1.015 360 N CA 1.750 55.016 53.050 0.360 0.000 0.864 360 N CB -0.622 38.002 38.487 0.228 0.000 1.006 360 N HN 0.532 nan 8.380 nan 0.000 0.430 361 N N 0.472 119.352 118.700 0.301 0.000 2.520 361 N HA -0.132 4.603 4.740 -0.008 0.000 0.185 361 N C 0.633 176.412 175.510 0.448 0.000 1.068 361 N CA 0.695 53.933 53.050 0.313 0.000 0.911 361 N CB -0.161 38.439 38.487 0.188 0.000 0.961 361 N HN 0.275 nan 8.380 nan 0.000 0.446 362 E N 0.827 121.284 120.200 0.428 0.000 2.338 362 E HA 0.000 4.346 4.350 -0.008 0.000 0.197 362 E C 1.910 178.699 176.600 0.314 0.000 1.007 362 E CA -0.028 56.594 56.400 0.371 0.000 0.849 362 E CB -0.026 29.788 29.700 0.190 0.000 0.774 362 E HN 0.405 nan 8.360 nan 0.000 0.506 363 I N 0.707 121.546 120.570 0.449 0.000 2.151 363 I HA -0.283 3.882 4.170 -0.008 0.000 0.243 363 I C 2.295 178.630 176.117 0.362 0.000 1.080 363 I CA 1.144 62.704 61.300 0.433 0.000 1.339 363 I CB -1.027 37.222 38.000 0.416 0.000 1.039 363 I HN 0.081 nan 8.210 nan 0.000 0.409 364 F N 1.957 122.031 119.950 0.206 0.000 2.095 364 F HA -0.268 4.254 4.527 -0.008 0.000 0.298 364 F C 2.855 178.612 175.800 -0.072 0.000 1.104 364 F CA 1.917 59.940 58.000 0.038 0.000 1.232 364 F CB -0.522 38.402 39.000 -0.126 0.000 0.987 364 F HN 0.167 nan 8.300 nan 0.000 0.475 365 H N 0.332 119.544 119.070 0.237 0.000 2.423 365 H HA -0.064 4.487 4.556 -0.008 0.000 0.297 365 H C 2.100 177.342 175.328 -0.143 0.000 1.075 365 H CA 1.519 57.595 56.048 0.046 0.000 1.342 365 H CB -0.242 29.605 29.762 0.141 0.000 1.395 365 H HN 0.386 nan 8.280 nan 0.000 0.530 366 K N 0.450 120.803 120.400 -0.080 0.000 2.057 366 K HA -0.042 4.273 4.320 -0.008 0.000 0.206 366 K C 2.313 178.791 176.600 -0.203 0.000 1.050 366 K CA 0.782 56.871 56.287 -0.330 0.000 0.935 366 K CB 0.092 32.110 32.500 -0.803 0.000 0.715 366 K HN 0.134 nan 8.250 nan 0.000 0.439 367 I N 0.946 121.507 120.570 -0.014 0.000 2.163 367 I HA -0.294 3.872 4.170 -0.008 0.000 0.243 367 I C 2.310 178.252 176.117 -0.292 0.000 1.085 367 I CA 0.783 62.071 61.300 -0.021 0.000 1.347 367 I CB -0.216 37.803 38.000 0.032 0.000 1.044 367 I HN 0.111 nan 8.210 nan 0.000 0.408 368 L N 1.270 122.265 121.223 -0.381 0.000 2.012 368 L HA -0.256 4.079 4.340 -0.008 0.000 0.210 368 L C 2.508 179.226 176.870 -0.253 0.000 1.073 368 L CA 1.952 56.578 54.840 -0.355 0.000 0.748 368 L CB -0.761 41.052 42.059 -0.411 0.000 0.891 368 L HN 0.151 nan 8.230 nan 0.000 0.431 369 K N -0.768 119.515 120.400 -0.195 0.000 2.009 369 K HA -0.188 4.127 4.320 -0.008 0.000 0.210 369 K C 1.970 178.461 176.600 -0.183 0.000 1.049 369 K CA 2.473 58.666 56.287 -0.157 0.000 0.929 369 K CB -0.364 32.046 32.500 -0.150 0.000 0.714 369 K HN 0.386 nan 8.250 nan 0.000 0.440 370 V N -0.364 119.430 119.914 -0.200 0.000 2.548 370 V HA -0.144 3.971 4.120 -0.008 0.000 0.249 370 V C 2.197 178.140 176.094 -0.251 0.000 1.055 370 V CA 2.084 64.281 62.300 -0.172 0.000 1.065 370 V CB -1.214 30.561 31.823 -0.080 0.000 0.681 370 V HN 0.568 nan 8.190 nan 0.000 0.462 371 T N -2.691 111.597 114.554 -0.443 0.000 3.023 371 T HA 0.005 4.350 4.350 -0.008 0.000 0.266 371 T C 1.222 175.628 174.700 -0.490 0.000 1.093 371 T CA 0.851 62.522 62.100 -0.714 0.000 1.129 371 T CB -0.520 67.272 68.868 -1.793 0.000 0.899 371 T HN 0.626 nan 8.240 nan 0.000 0.491 372 K N -0.340 119.878 120.400 -0.303 0.000 3.209 372 K HA -0.119 4.196 4.320 -0.008 0.000 0.289 372 K C -0.591 176.038 176.600 0.049 0.000 1.191 372 K CA 0.499 56.725 56.287 -0.102 0.000 0.851 372 K CB -1.800 30.668 32.500 -0.053 0.000 1.242 372 K HN 0.456 nan 8.250 nan 0.000 0.480 373 W N 1.937 123.220 121.300 -0.028 0.000 2.170 373 W HA 0.077 4.732 4.660 -0.008 0.000 0.342 373 W C 0.848 177.358 176.519 -0.016 0.000 1.294 373 W CA -0.560 56.771 57.345 -0.022 0.000 1.246 373 W CB -0.354 29.084 29.460 -0.037 0.000 1.156 373 W HN 0.067 nan 8.180 nan 0.000 0.572 374 N N 2.379 121.217 118.700 0.230 0.000 2.468 374 N HA 0.030 4.766 4.740 -0.008 0.000 0.265 374 N C 0.480 176.069 175.510 0.132 0.000 1.199 374 N CA -0.155 52.975 53.050 0.133 0.000 0.928 374 N CB 0.615 39.153 38.487 0.086 0.000 1.059 374 N HN 0.332 nan 8.380 nan 0.000 0.467 375 Q N 0.000 119.870 119.800 0.117 0.000 2.315 375 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 375 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 375 Q CB 0.000 28.820 28.738 0.137 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481