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 2w5v_1_A 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 -0.034 0.000 1.003 30 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 30 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 31 L N 0.588 121.786 121.223 -0.040 0.000 2.490 31 L HA 0.477 4.835 4.340 0.029 0.000 0.245 31 L C 0.881 177.724 176.870 -0.045 0.000 1.185 31 L CA -0.708 54.108 54.840 -0.040 0.000 0.813 31 L CB 0.467 42.503 42.059 -0.039 0.000 1.233 31 L HN 0.291 nan 8.230 nan 0.000 0.489 32 K N -0.162 120.208 120.400 -0.049 0.000 2.127 32 K HA 0.321 4.658 4.320 0.029 0.000 0.240 32 K C -0.686 175.876 176.600 -0.063 0.000 1.024 32 K CA -0.318 55.936 56.287 -0.054 0.000 0.918 32 K CB 1.168 33.632 32.500 -0.059 0.000 1.108 32 K HN 0.492 nan 8.250 nan 0.000 0.485 33 T N 4.086 118.600 114.554 -0.067 0.000 2.788 33 T HA 0.282 4.649 4.350 0.029 0.000 0.296 33 T C -2.392 172.254 174.700 -0.090 0.000 1.009 33 T CA -1.453 60.597 62.100 -0.085 0.000 0.949 33 T CB 1.361 70.187 68.868 -0.070 0.000 0.946 33 T HN 0.337 nan 8.240 nan 0.000 0.453 34 P HA 0.264 nan 4.420 nan 0.000 0.279 34 P C 0.563 177.798 177.300 -0.109 0.000 1.239 34 P CA -0.543 62.489 63.100 -0.112 0.000 0.789 34 P CB 1.637 33.260 31.700 -0.128 0.000 0.933 35 K N 2.613 122.977 120.400 -0.060 0.000 2.076 35 K HA -0.004 4.333 4.320 0.029 0.000 0.204 35 K C 0.439 177.044 176.600 0.009 0.000 1.051 35 K CA 0.911 57.198 56.287 -0.000 0.000 0.949 35 K CB 0.153 32.653 32.500 -0.000 0.000 0.726 35 K HN 0.453 nan 8.250 nan 0.000 0.443 36 N N 0.123 118.737 118.700 -0.142 0.000 2.335 36 N HA 0.279 5.036 4.740 0.029 0.000 0.304 36 N C -1.481 173.921 175.510 -0.181 0.000 1.135 36 N CA -0.565 52.270 53.050 -0.358 0.000 0.817 36 N CB 2.449 40.322 38.487 -1.024 0.000 1.294 36 N HN -0.194 nan 8.380 nan 0.000 0.497 37 V N 1.589 121.471 119.914 -0.054 0.000 2.638 37 V HA 0.516 4.653 4.120 0.029 0.000 0.306 37 V C -0.369 175.742 176.094 0.029 0.000 1.052 37 V CA -0.667 61.672 62.300 0.065 0.000 0.885 37 V CB 1.986 33.962 31.823 0.255 0.000 0.999 37 V HN 0.519 nan 8.190 nan 0.000 0.424 38 I N 5.395 125.964 120.570 -0.001 0.000 2.410 38 I HA 0.444 4.631 4.170 0.029 0.000 0.286 38 I C -1.012 175.036 176.117 -0.115 0.000 1.009 38 I CA -0.644 60.609 61.300 -0.077 0.000 1.111 38 I CB 1.828 39.835 38.000 0.012 0.000 1.262 38 I HN 0.396 nan 8.210 nan 0.000 0.443 39 L N 8.484 129.575 121.223 -0.219 0.000 2.294 39 L HA 0.559 4.917 4.340 0.029 0.000 0.283 39 L C -1.147 175.670 176.870 -0.090 0.000 1.015 39 L CA -0.124 54.649 54.840 -0.111 0.000 0.831 39 L CB 0.935 42.987 42.059 -0.013 0.000 1.217 39 L HN 0.442 nan 8.230 nan 0.000 0.420 40 L N 6.610 127.826 121.223 -0.010 0.000 2.287 40 L HA 0.539 4.897 4.340 0.029 0.000 0.287 40 L C -0.535 176.507 176.870 0.288 0.000 1.022 40 L CA -0.378 54.522 54.840 0.100 0.000 0.814 40 L CB 1.478 43.518 42.059 -0.031 0.000 1.217 40 L HN 0.535 nan 8.230 nan 0.000 0.420 41 I N 2.599 123.345 120.570 0.292 0.000 2.389 41 I HA 0.223 4.410 4.170 0.029 0.000 0.288 41 I C -0.035 176.018 176.117 -0.108 0.000 0.999 41 I CA -0.315 61.081 61.300 0.161 0.000 1.129 41 I CB 1.979 40.089 38.000 0.183 0.000 1.288 41 I HN 0.589 nan 8.210 nan 0.000 0.444 42 S N 3.724 119.139 115.700 -0.476 0.000 2.404 42 S HA 0.243 4.731 4.470 0.029 0.000 0.309 42 S C -0.344 173.987 174.600 -0.449 0.000 1.076 42 S CA -0.888 56.749 58.200 -0.939 0.000 1.095 42 S CB 0.888 63.309 63.200 -1.299 0.000 0.972 42 S HN 0.526 nan 8.310 nan 0.000 0.484 43 D N 2.843 123.028 120.400 -0.360 0.000 2.358 43 D HA 0.308 4.965 4.640 0.029 0.000 0.258 43 D C 1.354 177.424 176.300 -0.383 0.000 1.223 43 D CA 1.534 55.353 54.000 -0.302 0.000 0.886 43 D CB 0.479 41.173 40.800 -0.176 0.000 1.120 43 D HN 1.040 nan 8.370 nan 0.000 0.482 44 G N 2.854 111.304 108.800 -0.584 0.000 2.141 44 G HA2 -0.173 3.805 3.960 0.029 0.000 0.242 44 G HA3 -0.173 3.805 3.960 0.029 0.000 0.242 44 G C 0.301 175.032 174.900 -0.282 0.000 0.982 44 G CA 0.209 45.011 45.100 -0.498 0.000 0.662 44 G HN 0.833 nan 8.290 nan 0.000 0.527 45 A N 0.582 123.243 122.820 -0.266 0.000 2.366 45 A HA 0.780 5.117 4.320 0.029 0.000 0.322 45 A C 1.040 178.578 177.584 -0.077 0.000 1.397 45 A CA 0.837 52.775 52.037 -0.165 0.000 0.984 45 A CB 0.332 19.223 19.000 -0.183 0.000 1.149 45 A HN 1.587 nan 8.150 nan 0.000 0.540 46 G N 0.386 109.171 108.800 -0.025 0.000 2.563 46 G HA2 0.389 4.367 3.960 0.029 0.000 0.283 46 G HA3 0.389 4.367 3.960 0.029 0.000 0.283 46 G C 0.817 175.740 174.900 0.039 0.000 1.309 46 G CA -0.360 44.751 45.100 0.019 0.000 1.022 46 G HN 0.791 nan 8.290 nan 0.000 0.501 47 L N -0.001 121.247 121.223 0.040 0.000 2.131 47 L HA -0.056 4.302 4.340 0.029 0.000 0.210 47 L C 2.832 179.743 176.870 0.069 0.000 1.092 47 L CA 2.202 57.066 54.840 0.041 0.000 0.759 47 L CB -0.574 41.495 42.059 0.018 0.000 0.903 47 L HN 0.431 nan 8.230 nan 0.000 0.435 48 S N -0.829 114.933 115.700 0.104 0.000 2.368 48 S HA -0.225 4.263 4.470 0.029 0.000 0.225 48 S C 1.831 176.644 174.600 0.354 0.000 1.030 48 S CA 1.374 59.684 58.200 0.183 0.000 0.999 48 S CB -0.204 63.087 63.200 0.152 0.000 0.844 48 S HN 0.519 nan 8.310 nan 0.000 0.459 49 Q N 1.044 120.996 119.800 0.254 0.000 2.050 49 Q HA 0.033 4.390 4.340 0.029 0.000 0.202 49 Q C 2.101 178.145 176.000 0.073 0.000 0.980 49 Q CA 1.286 57.109 55.803 0.033 0.000 0.840 49 Q CB -0.469 28.186 28.738 -0.140 0.000 0.898 49 Q HN 0.504 nan 8.270 nan 0.000 0.424 50 I N 0.030 120.623 120.570 0.038 0.000 2.151 50 I HA -0.357 3.830 4.170 0.029 0.000 0.243 50 I C 1.996 178.194 176.117 0.136 0.000 1.080 50 I CA 1.312 62.578 61.300 -0.057 0.000 1.339 50 I CB -0.324 37.522 38.000 -0.257 0.000 1.039 50 I HN 0.115 nan 8.210 nan 0.000 0.409 51 S N 0.447 116.266 115.700 0.197 0.000 2.419 51 S HA -0.182 4.305 4.470 0.029 0.000 0.235 51 S C 2.126 177.045 174.600 0.532 0.000 1.019 51 S CA 1.488 59.878 58.200 0.317 0.000 0.982 51 S CB -0.442 62.885 63.200 0.212 0.000 0.789 51 S HN 0.669 nan 8.310 nan 0.000 0.490 52 S N 2.075 118.074 115.700 0.497 0.000 2.399 52 S HA -0.168 4.319 4.470 0.029 0.000 0.231 52 S C 2.037 176.965 174.600 0.547 0.000 1.022 52 S CA 1.571 60.153 58.200 0.636 0.000 0.983 52 S CB -1.281 62.236 63.200 0.527 0.000 0.803 52 S HN 0.721 nan 8.310 nan 0.000 0.480 53 T N -1.389 113.384 114.554 0.366 0.000 2.962 53 T HA 0.041 4.408 4.350 0.029 0.000 0.270 53 T C 1.209 175.918 174.700 0.016 0.000 1.088 53 T CA 0.656 62.865 62.100 0.182 0.000 1.127 53 T CB -0.832 68.100 68.868 0.107 0.000 0.883 53 T HN 0.386 nan 8.240 nan 0.000 0.493 54 F N -0.049 119.917 119.950 0.027 0.000 2.780 54 F HA 0.321 4.865 4.527 0.028 0.000 0.299 54 F C 1.307 176.806 175.800 -0.501 0.000 1.146 54 F CA -0.158 57.705 58.000 -0.228 0.000 1.428 54 F CB -0.197 38.606 39.000 -0.328 0.000 1.115 54 F HN 0.210 nan 8.300 nan 0.000 0.583 55 Y N -3.845 116.497 120.300 0.071 0.000 2.512 55 Y HA 0.219 4.786 4.550 0.028 0.000 0.268 55 Y C 0.992 176.610 175.900 -0.470 0.000 1.102 55 Y CA -0.112 57.830 58.100 -0.263 0.000 1.261 55 Y CB 0.013 38.183 38.460 -0.483 0.000 1.250 55 Y HN -0.134 nan 8.280 nan 0.000 0.506 56 F N 0.228 120.303 119.950 0.208 0.000 2.683 56 F HA 0.324 4.869 4.527 0.030 0.000 0.306 56 F C 0.384 176.233 175.800 0.082 0.000 1.102 56 F CA -0.296 57.790 58.000 0.144 0.000 1.244 56 F CB 0.641 39.738 39.000 0.160 0.000 1.029 56 F HN -0.340 nan 8.300 nan 0.000 0.545 57 K N 1.170 121.659 120.400 0.148 0.000 2.316 57 K HA 0.445 4.783 4.320 0.029 0.000 0.251 57 K C -0.158 176.447 176.600 0.009 0.000 0.934 57 K CA -0.589 55.741 56.287 0.071 0.000 0.802 57 K CB 1.480 33.996 32.500 0.027 0.000 1.171 57 K HN 0.057 nan 8.250 nan 0.000 0.426 58 S N 1.667 117.371 115.700 0.007 0.000 2.531 58 S HA 0.527 5.014 4.470 0.029 0.000 0.279 58 S C 0.478 175.050 174.600 -0.047 0.000 1.305 58 S CA -0.028 58.163 58.200 -0.015 0.000 1.058 58 S CB 0.723 63.920 63.200 -0.005 0.000 0.899 58 S HN 1.031 nan 8.310 nan 0.000 0.493 59 G N 2.407 111.172 108.800 -0.058 0.000 2.829 59 G HA2 -0.123 3.854 3.960 0.029 0.000 0.628 59 G HA3 -0.123 3.854 3.960 0.029 0.000 0.628 59 G C -0.324 174.504 174.900 -0.119 0.000 1.412 59 G CA -0.590 44.463 45.100 -0.078 0.000 0.864 59 G HN 1.100 nan 8.290 nan 0.000 0.544 60 T N 3.226 117.703 114.554 -0.128 0.000 2.870 60 T HA 0.491 4.859 4.350 0.029 0.000 0.300 60 T C -1.776 172.780 174.700 -0.240 0.000 0.989 60 T CA -0.048 61.944 62.100 -0.180 0.000 1.139 60 T CB 1.075 69.870 68.868 -0.122 0.000 0.920 60 T HN 0.581 nan 8.240 nan 0.000 0.537 61 P HA 0.185 nan 4.420 nan 0.000 0.268 61 P C 0.818 177.965 177.300 -0.255 0.000 1.205 61 P CA -0.429 62.448 63.100 -0.372 0.000 0.771 61 P CB 0.492 31.767 31.700 -0.709 0.000 0.858 62 N N 0.912 119.458 118.700 -0.257 0.000 2.453 62 N HA -0.133 4.624 4.740 0.029 0.000 0.183 62 N C 1.470 176.829 175.510 -0.253 0.000 1.041 62 N CA 0.983 53.859 53.050 -0.290 0.000 0.900 62 N CB -0.385 37.891 38.487 -0.351 0.000 0.961 62 N HN 0.526 nan 8.380 nan 0.000 0.443 63 Y N 1.444 121.675 120.300 -0.116 0.000 2.181 63 Y HA -0.241 4.325 4.550 0.028 0.000 0.284 63 Y C 2.751 178.741 175.900 0.150 0.000 1.179 63 Y CA 1.679 59.788 58.100 0.016 0.000 1.179 63 Y CB -0.745 37.696 38.460 -0.032 0.000 0.973 63 Y HN 0.204 nan 8.280 nan 0.000 0.519 64 T N -2.338 112.343 114.554 0.212 0.000 3.098 64 T HA -0.171 4.196 4.350 0.029 0.000 0.266 64 T C 1.362 176.104 174.700 0.069 0.000 1.145 64 T CA 1.045 63.266 62.100 0.202 0.000 1.092 64 T CB -0.229 68.726 68.868 0.145 0.000 0.908 64 T HN 0.473 nan 8.240 nan 0.000 0.526 65 Q N -0.189 119.544 119.800 -0.111 0.000 2.378 65 Q HA 0.165 4.522 4.340 0.029 0.000 0.205 65 Q C -0.292 175.575 176.000 -0.223 0.000 0.954 65 Q CA 0.338 55.978 55.803 -0.272 0.000 0.901 65 Q CB -0.076 28.339 28.738 -0.538 0.000 0.981 65 Q HN 0.595 nan 8.270 nan 0.000 0.483 66 F N 0.737 120.753 119.950 0.111 0.000 2.412 66 F HA 0.100 4.645 4.527 0.030 0.000 0.348 66 F C 1.331 177.270 175.800 0.233 0.000 1.102 66 F CA -0.244 57.891 58.000 0.226 0.000 1.196 66 F CB 0.877 40.094 39.000 0.361 0.000 1.144 66 F HN -0.242 nan 8.300 nan 0.000 0.541 67 K N 0.792 121.436 120.400 0.407 0.000 2.306 67 K HA 0.124 4.462 4.320 0.029 0.000 0.200 67 K C -0.048 176.705 176.600 0.254 0.000 1.083 67 K CA 0.400 56.852 56.287 0.275 0.000 0.959 67 K CB -0.098 32.515 32.500 0.190 0.000 0.994 67 K HN 0.433 nan 8.250 nan 0.000 0.492 68 N N 1.907 120.771 118.700 0.273 0.000 2.411 68 N HA 0.212 4.970 4.740 0.029 0.000 0.259 68 N C -0.422 175.189 175.510 0.169 0.000 1.103 68 N CA 0.226 53.396 53.050 0.200 0.000 0.954 68 N CB 0.963 39.563 38.487 0.189 0.000 1.085 68 N HN 0.080 nan 8.380 nan 0.000 0.485 69 I N 0.602 121.222 120.570 0.083 0.000 2.582 69 I HA 0.513 4.700 4.170 0.029 0.000 0.292 69 I C 0.684 176.773 176.117 -0.047 0.000 1.066 69 I CA -0.792 60.465 61.300 -0.072 0.000 1.053 69 I CB 2.334 40.268 38.000 -0.110 0.000 1.241 69 I HN 0.378 nan 8.210 nan 0.000 0.421 70 G N 5.447 114.186 108.800 -0.101 0.000 3.015 70 G HA2 0.890 4.867 3.960 0.029 0.000 0.281 70 G HA3 0.890 4.867 3.960 0.029 0.000 0.281 70 G C -1.505 173.272 174.900 -0.206 0.000 1.386 70 G CA -0.658 44.417 45.100 -0.041 0.000 0.959 70 G HN 0.403 nan 8.290 nan 0.000 0.522 71 L N 0.167 121.222 121.223 -0.280 0.000 2.431 71 L HA 0.576 4.933 4.340 0.029 0.000 0.266 71 L C -0.555 176.035 176.870 -0.467 0.000 0.978 71 L CA -0.859 53.804 54.840 -0.295 0.000 0.822 71 L CB 2.334 44.286 42.059 -0.178 0.000 1.310 71 L HN 0.627 nan 8.230 nan 0.000 0.409 72 I N -0.777 119.600 120.570 -0.322 0.000 2.530 72 I HA 0.563 4.750 4.170 0.029 0.000 0.297 72 I C -0.578 175.489 176.117 -0.083 0.000 1.011 72 I CA -0.805 60.339 61.300 -0.260 0.000 1.107 72 I CB 1.884 39.828 38.000 -0.094 0.000 1.285 72 I HN 0.537 nan 8.210 nan 0.000 0.436 73 K N 3.161 123.536 120.400 -0.042 0.000 2.234 73 K HA 0.337 4.674 4.320 0.029 0.000 0.282 73 K C 0.614 177.237 176.600 0.037 0.000 1.039 73 K CA -0.143 56.147 56.287 0.005 0.000 0.928 73 K CB 1.107 33.614 32.500 0.012 0.000 1.039 73 K HN 0.906 nan 8.250 nan 0.000 0.470 74 T N -1.047 113.531 114.554 0.039 0.000 3.044 74 T HA 0.130 4.497 4.350 0.029 0.000 0.260 74 T C 0.349 175.063 174.700 0.023 0.000 1.019 74 T CA -0.392 61.732 62.100 0.040 0.000 0.921 74 T CB 0.271 69.179 68.868 0.067 0.000 1.053 74 T HN 0.316 nan 8.240 nan 0.000 0.533 75 S N 3.108 118.824 115.700 0.026 0.000 2.563 75 S HA 0.355 4.842 4.470 0.029 0.000 0.284 75 S C 0.932 175.537 174.600 0.010 0.000 1.331 75 S CA -0.272 57.941 58.200 0.020 0.000 1.047 75 S CB 0.661 63.874 63.200 0.023 0.000 0.859 75 S HN 0.829 nan 8.310 nan 0.000 0.514 76 S N 1.495 117.201 115.700 0.008 0.000 2.646 76 S HA 0.256 4.743 4.470 0.029 0.000 0.273 76 S C 1.501 176.110 174.600 0.015 0.000 1.168 76 S CA -0.062 58.139 58.200 0.001 0.000 1.013 76 S CB 0.421 63.625 63.200 0.006 0.000 1.098 76 S HN 0.763 nan 8.310 nan 0.000 0.544 77 S N 0.005 115.718 115.700 0.021 0.000 2.481 77 S HA 0.070 4.557 4.470 0.029 0.000 0.231 77 S C 1.381 176.006 174.600 0.042 0.000 0.996 77 S CA 0.197 58.416 58.200 0.033 0.000 0.942 77 S CB -0.496 62.730 63.200 0.044 0.000 0.768 77 S HN 0.746 nan 8.310 nan 0.000 0.520 78 R N -0.027 120.503 120.500 0.050 0.000 2.517 78 R HA 0.371 4.728 4.340 0.029 0.000 0.265 78 R C -0.692 175.626 176.300 0.030 0.000 0.921 78 R CA 0.070 56.196 56.100 0.043 0.000 1.054 78 R CB 0.642 30.976 30.300 0.057 0.000 1.340 78 R HN 0.345 nan 8.270 nan 0.000 0.551 79 E N 0.154 120.373 120.200 0.030 0.000 2.256 79 E HA 0.149 4.517 4.350 0.029 0.000 0.268 79 E C -0.741 175.872 176.600 0.021 0.000 0.877 79 E CA -0.421 55.993 56.400 0.023 0.000 0.757 79 E CB 1.919 31.634 29.700 0.025 0.000 1.183 79 E HN -0.170 nan 8.360 nan 0.000 0.418 80 D N 0.701 121.113 120.400 0.020 0.000 2.144 80 D HA -0.070 4.587 4.640 0.029 0.000 0.199 80 D C 0.226 176.542 176.300 0.027 0.000 0.984 80 D CA 1.072 55.085 54.000 0.022 0.000 0.834 80 D CB 0.327 41.139 40.800 0.020 0.000 0.955 80 D HN 0.133 nan 8.370 nan 0.000 0.465 81 V N 0.920 120.850 119.914 0.027 0.000 2.350 81 V HA 0.195 4.333 4.120 0.029 0.000 0.276 81 V C 0.584 176.697 176.094 0.031 0.000 1.028 81 V CA -0.550 61.772 62.300 0.036 0.000 0.860 81 V CB 1.395 33.240 31.823 0.037 0.000 0.990 81 V HN -0.049 nan 8.190 nan 0.000 0.453 82 T N 3.713 118.284 114.554 0.030 0.000 2.882 82 T HA 0.294 4.661 4.350 0.029 0.000 0.287 82 T C -0.218 174.503 174.700 0.034 0.000 1.014 82 T CA -0.549 61.561 62.100 0.016 0.000 1.049 82 T CB 0.862 69.732 68.868 0.005 0.000 1.001 82 T HN 0.960 nan 8.240 nan 0.000 0.525 86 S N 0.740 116.382 115.700 -0.097 0.000 2.383 86 S HA 0.101 4.589 4.470 0.029 0.000 0.227 86 S C 2.041 176.538 174.600 -0.171 0.000 1.026 86 S CA 1.889 60.002 58.200 -0.145 0.000 0.981 86 S CB -1.062 62.074 63.200 -0.106 0.000 0.818 86 S HN 1.406 nan 8.310 nan 0.000 0.472 87 G N 1.709 110.423 108.800 -0.143 0.000 2.440 87 G HA2 0.002 3.979 3.960 0.029 0.000 0.218 87 G HA3 0.002 3.979 3.960 0.029 0.000 0.218 87 G C 1.637 176.232 174.900 -0.509 0.000 1.154 87 G CA 0.948 45.891 45.100 -0.261 0.000 0.767 87 G HN 0.784 nan 8.290 nan 0.000 0.552 88 A N -0.207 122.457 122.820 -0.259 0.000 1.930 88 A HA 0.114 4.451 4.320 0.029 0.000 0.215 88 A C 2.482 179.924 177.584 -0.235 0.000 1.176 88 A CA 2.134 54.081 52.037 -0.151 0.000 0.632 88 A CB -0.645 18.419 19.000 0.106 0.000 0.819 88 A HN 0.264 nan 8.150 nan 0.000 0.445 89 T N 0.402 114.808 114.554 -0.247 0.000 2.833 89 T HA -0.005 4.362 4.350 0.029 0.000 0.269 89 T C 2.164 176.721 174.700 -0.238 0.000 1.054 89 T CA 1.286 63.228 62.100 -0.263 0.000 1.135 89 T CB -0.347 68.380 68.868 -0.235 0.000 0.869 89 T HN 0.572 nan 8.240 nan 0.000 0.466 90 A N 1.249 123.920 122.820 -0.248 0.000 1.908 90 A HA -0.053 4.285 4.320 0.029 0.000 0.218 90 A C 1.884 179.484 177.584 0.027 0.000 1.181 90 A CA 1.427 53.366 52.037 -0.164 0.000 0.627 90 A CB -0.840 18.031 19.000 -0.215 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 91 F N 1.049 121.039 119.950 0.068 0.000 2.113 91 F HA -0.107 4.441 4.527 0.035 0.000 0.297 91 F C 3.014 178.906 175.800 0.152 0.000 1.103 91 F CA 1.154 59.271 58.000 0.194 0.000 1.248 91 F CB -1.201 37.998 39.000 0.331 0.000 0.999 91 F HN 0.365 nan 8.300 nan 0.000 0.475 92 S N -1.738 113.932 115.700 -0.051 0.000 2.414 92 S HA -0.105 4.382 4.470 0.029 0.000 0.227 92 S C 1.706 176.301 174.600 -0.009 0.000 1.022 92 S CA 1.164 59.173 58.200 -0.319 0.000 0.958 92 S CB -0.950 61.577 63.200 -1.122 0.000 0.797 92 S HN 0.353 nan 8.310 nan 0.000 0.493 93 C N 0.273 119.419 119.300 -0.257 0.000 3.559 93 C HA 0.693 5.171 4.460 0.029 0.000 0.314 93 C C 1.795 176.020 174.990 -1.276 0.000 1.419 93 C CA -0.431 58.218 59.018 -0.614 0.000 1.775 93 C CB -0.306 27.236 27.740 -0.330 0.000 2.430 93 C HN 0.795 nan 8.230 nan 0.000 0.686 94 G N 2.231 110.486 108.800 -0.909 0.000 2.147 94 G HA2 -0.227 3.750 3.960 0.029 0.000 0.244 94 G HA3 -0.227 3.750 3.960 0.029 0.000 0.244 94 G C -0.095 174.685 174.900 -0.199 0.000 1.005 94 G CA 0.699 45.376 45.100 -0.705 0.000 0.713 94 G HN 0.837 nan 8.290 nan 0.000 0.515 95 I N -3.977 116.482 120.570 -0.186 0.000 2.828 95 I HA 0.743 4.931 4.170 0.029 0.000 0.302 95 I C -0.266 175.810 176.117 -0.068 0.000 1.101 95 I CA -1.715 59.537 61.300 -0.079 0.000 1.031 95 I CB 1.724 39.660 38.000 -0.108 0.000 1.231 95 I HN -0.254 nan 8.210 nan 0.000 0.427 96 K N 2.844 123.225 120.400 -0.031 0.000 2.322 96 K HA 0.409 4.747 4.320 0.029 0.000 0.283 96 K C -0.236 176.331 176.600 -0.056 0.000 1.042 96 K CA 0.035 56.301 56.287 -0.035 0.000 0.958 96 K CB 1.333 33.832 32.500 -0.003 0.000 0.984 96 K HN 0.854 nan 8.250 nan 0.000 0.473 97 T N 1.367 115.868 114.554 -0.089 0.000 2.778 97 T HA 0.465 4.832 4.350 0.029 0.000 0.293 97 T C -1.275 173.365 174.700 -0.099 0.000 1.144 97 T CA -0.772 61.250 62.100 -0.130 0.000 1.010 97 T CB 0.440 69.143 68.868 -0.274 0.000 1.325 97 T HN 0.398 nan 8.240 nan 0.000 0.515 98 Y N 1.056 121.338 120.300 -0.030 0.000 2.304 98 Y HA 0.599 5.136 4.550 -0.022 0.000 0.327 98 Y C 0.526 176.410 175.900 -0.026 0.000 1.209 98 Y CA -1.424 56.661 58.100 -0.025 0.000 1.299 98 Y CB -0.236 38.210 38.460 -0.022 0.000 1.249 98 Y HN 0.374 nan 8.280 nan 0.000 0.519 99 N N 1.747 120.536 118.700 0.148 0.000 2.357 99 N HA 0.195 4.952 4.740 0.029 0.000 0.257 99 N C 0.780 176.374 175.510 0.140 0.000 1.250 99 N CA 1.516 54.617 53.050 0.084 0.000 0.862 99 N CB 0.659 39.185 38.487 0.067 0.000 1.066 99 N HN 1.044 nan 8.380 nan 0.000 0.468 100 A N -0.154 122.696 122.820 0.049 0.000 3.708 100 A HA -0.175 4.162 4.320 0.029 0.000 0.244 100 A C 0.667 178.240 177.584 -0.018 0.000 0.973 100 A CA 0.740 52.809 52.037 0.054 0.000 1.599 100 A CB -2.040 17.032 19.000 0.120 0.000 0.936 100 A HN 1.046 nan 8.150 nan 0.000 0.804 101 A N 0.488 123.171 122.820 -0.229 0.000 2.462 101 A HA 0.530 4.867 4.320 0.029 0.000 0.243 101 A C 0.234 177.667 177.584 -0.252 0.000 1.076 101 A CA 0.730 52.506 52.037 -0.436 0.000 0.773 101 A CB -0.014 18.333 19.000 -1.089 0.000 1.010 101 A HN 0.940 nan 8.150 nan 0.000 0.493 102 I N 2.331 122.790 120.570 -0.185 0.000 2.420 102 I HA 0.352 4.539 4.170 0.029 0.000 0.282 102 I C 1.148 177.180 176.117 -0.141 0.000 1.019 102 I CA 0.589 61.790 61.300 -0.165 0.000 1.130 102 I CB 0.223 38.133 38.000 -0.149 0.000 1.262 102 I HN 1.105 nan 8.210 nan 0.000 0.454 103 G N 5.205 113.913 108.800 -0.153 0.000 2.225 103 G HA2 -0.173 3.804 3.960 0.029 0.000 0.267 103 G HA3 -0.173 3.804 3.960 0.029 0.000 0.267 103 G C 0.068 175.014 174.900 0.076 0.000 1.024 103 G CA 0.605 45.683 45.100 -0.038 0.000 0.784 103 G HN 0.794 nan 8.290 nan 0.000 0.507 104 V N -3.948 115.923 119.914 -0.071 0.000 2.962 104 V HA 0.992 5.129 4.120 0.029 0.000 0.313 104 V C 0.461 176.469 176.094 -0.143 0.000 1.099 104 V CA -0.501 61.754 62.300 -0.075 0.000 0.971 104 V CB 1.597 33.396 31.823 -0.040 0.000 1.028 104 V HN 1.616 nan 8.190 nan 0.000 0.430 105 A N 1.441 124.213 122.820 -0.081 0.000 2.267 105 A HA 0.440 4.777 4.320 0.029 0.000 0.271 105 A C 0.980 178.561 177.584 -0.006 0.000 1.131 105 A CA 0.604 52.602 52.037 -0.065 0.000 0.818 105 A CB -0.002 18.978 19.000 -0.034 0.000 1.118 105 A HN 1.154 nan 8.150 nan 0.000 0.501 106 D N -0.963 119.462 120.400 0.041 0.000 2.218 106 D HA -0.156 4.502 4.640 0.029 0.000 0.204 106 D C 0.895 177.325 176.300 0.218 0.000 0.976 106 D CA 1.644 55.750 54.000 0.177 0.000 0.853 106 D CB 0.034 40.902 40.800 0.113 0.000 0.939 106 D HN 0.578 nan 8.370 nan 0.000 0.481 107 D N -1.254 119.215 120.400 0.116 0.000 2.328 107 D HA 0.034 4.691 4.640 0.029 0.000 0.226 107 D C 0.315 176.676 176.300 0.101 0.000 1.066 107 D CA 0.258 54.308 54.000 0.084 0.000 0.861 107 D CB -0.003 40.820 40.800 0.039 0.000 0.912 107 D HN 0.035 nan 8.370 nan 0.000 0.521 108 S N -1.486 114.316 115.700 0.171 0.000 2.857 108 S HA -0.182 4.305 4.470 0.029 0.000 0.268 108 S C 0.527 175.165 174.600 0.063 0.000 1.297 108 S CA 0.987 59.286 58.200 0.164 0.000 1.280 108 S CB -2.448 60.846 63.200 0.157 0.000 1.562 108 S HN 0.840 nan 8.310 nan 0.000 0.661 109 T N 0.353 114.924 114.554 0.028 0.000 2.884 109 T HA 0.688 5.056 4.350 0.029 0.000 0.298 109 T C 0.347 175.022 174.700 -0.040 0.000 0.998 109 T CA 0.036 62.131 62.100 -0.008 0.000 1.124 109 T CB 1.509 70.368 68.868 -0.014 0.000 0.931 109 T HN 0.855 nan 8.240 nan 0.000 0.531 110 A N 3.134 125.907 122.820 -0.078 0.000 2.531 110 A HA 0.533 4.870 4.320 0.029 0.000 0.236 110 A C 0.638 178.120 177.584 -0.171 0.000 1.062 110 A CA -0.288 51.647 52.037 -0.170 0.000 0.760 110 A CB -0.452 18.352 19.000 -0.326 0.000 0.995 110 A HN 1.734 nan 8.150 nan 0.000 0.501 111 V N 0.086 119.908 119.914 -0.153 0.000 2.823 111 V HA 0.605 4.743 4.120 0.029 0.000 0.312 111 V C -0.158 175.906 176.094 -0.049 0.000 1.072 111 V CA -1.295 60.944 62.300 -0.102 0.000 0.937 111 V CB 1.448 33.210 31.823 -0.101 0.000 1.013 111 V HN 0.889 nan 8.190 nan 0.000 0.430 112 K N 2.478 122.869 120.400 -0.016 0.000 2.412 112 K HA 0.376 4.713 4.320 0.029 0.000 0.281 112 K C 0.622 177.300 176.600 0.130 0.000 1.027 112 K CA 0.400 56.732 56.287 0.076 0.000 0.989 112 K CB 0.601 33.152 32.500 0.084 0.000 0.935 112 K HN 1.155 nan 8.250 nan 0.000 0.475 113 S N 3.065 118.880 115.700 0.193 0.000 2.693 113 S HA 0.159 4.646 4.470 0.029 0.000 0.276 113 S C 1.137 175.877 174.600 0.235 0.000 1.192 113 S CA -0.806 57.501 58.200 0.178 0.000 0.994 113 S CB 1.003 64.265 63.200 0.103 0.000 1.012 113 S HN 0.642 nan 8.310 nan 0.000 0.550 114 I N 1.498 122.217 120.570 0.249 0.000 2.361 114 I HA -0.086 4.101 4.170 0.029 0.000 0.251 114 I C 1.985 178.054 176.117 -0.080 0.000 1.133 114 I CA 1.260 62.588 61.300 0.047 0.000 1.413 114 I CB -0.422 37.513 38.000 -0.108 0.000 1.073 114 I HN 0.615 nan 8.210 nan 0.000 0.424 115 V N 0.585 120.526 119.914 0.045 0.000 2.343 115 V HA -0.281 3.856 4.120 0.029 0.000 0.247 115 V C 2.380 178.522 176.094 0.081 0.000 1.051 115 V CA 2.211 64.575 62.300 0.106 0.000 1.036 115 V CB -0.720 31.278 31.823 0.291 0.000 0.654 115 V HN 0.471 nan 8.190 nan 0.000 0.451 116 E N -0.136 120.132 120.200 0.112 0.000 2.072 116 E HA -0.181 4.186 4.350 0.029 0.000 0.191 116 E C 2.160 178.785 176.600 0.042 0.000 0.985 116 E CA 1.451 57.911 56.400 0.100 0.000 0.801 116 E CB -0.198 29.588 29.700 0.144 0.000 0.750 116 E HN 0.549 nan 8.360 nan 0.000 0.452 117 I N 1.268 121.859 120.570 0.035 0.000 2.179 117 I HA -0.273 3.914 4.170 0.029 0.000 0.242 117 I C 2.569 178.610 176.117 -0.127 0.000 1.088 117 I CA 0.949 62.248 61.300 -0.000 0.000 1.357 117 I CB -0.325 37.704 38.000 0.048 0.000 1.051 117 I HN 0.085 nan 8.210 nan 0.000 0.409 118 A N 0.870 123.547 122.820 -0.238 0.000 1.865 118 A HA -0.248 4.089 4.320 0.029 0.000 0.217 118 A C 2.570 179.963 177.584 -0.319 0.000 1.191 118 A CA 2.160 53.885 52.037 -0.519 0.000 0.623 118 A CB -1.070 17.609 19.000 -0.535 0.000 0.826 118 A HN 0.437 nan 8.150 nan 0.000 0.444 119 A N -0.393 122.345 122.820 -0.136 0.000 1.892 119 A HA -0.148 4.189 4.320 0.029 0.000 0.218 119 A C 2.187 179.731 177.584 -0.068 0.000 1.188 119 A CA 1.680 53.679 52.037 -0.063 0.000 0.631 119 A CB -0.713 18.295 19.000 0.013 0.000 0.822 119 A HN 0.504 nan 8.150 nan 0.000 0.447 120 L N -0.338 120.850 121.223 -0.058 0.000 2.127 120 L HA -0.172 4.185 4.340 0.029 0.000 0.211 120 L C 1.352 178.185 176.870 -0.062 0.000 1.089 120 L CA 1.142 55.959 54.840 -0.038 0.000 0.757 120 L CB -0.408 41.643 42.059 -0.013 0.000 0.899 120 L HN 0.481 nan 8.230 nan 0.000 0.434 121 N N 0.217 118.836 118.700 -0.134 0.000 2.276 121 N HA -0.031 4.726 4.740 0.029 0.000 0.212 121 N C -0.075 175.341 175.510 -0.157 0.000 1.127 121 N CA 0.038 52.998 53.050 -0.149 0.000 0.834 121 N CB 0.299 38.633 38.487 -0.254 0.000 1.014 121 N HN 0.207 nan 8.380 nan 0.000 0.491 122 N N 0.560 119.187 118.700 -0.122 0.000 2.776 122 N HA -0.130 4.627 4.740 0.029 0.000 0.249 122 N C -1.196 174.250 175.510 -0.105 0.000 1.111 122 N CA 0.510 53.510 53.050 -0.082 0.000 0.711 122 N CB -0.810 37.652 38.487 -0.042 0.000 1.065 122 N HN 0.231 nan 8.380 nan 0.000 0.556 123 I N 0.145 120.595 120.570 -0.199 0.000 2.385 123 I HA 0.256 4.443 4.170 0.029 0.000 0.294 123 I C 0.958 177.045 176.117 -0.051 0.000 0.988 123 I CA -0.565 60.618 61.300 -0.195 0.000 1.265 123 I CB 1.372 39.034 38.000 -0.564 0.000 1.388 123 I HN -0.080 nan 8.210 nan 0.000 0.480 124 K N 4.005 124.445 120.400 0.066 0.000 2.185 124 K HA 0.454 4.791 4.320 0.029 0.000 0.271 124 K C 0.146 176.878 176.600 0.220 0.000 1.013 124 K CA -0.194 56.171 56.287 0.131 0.000 0.943 124 K CB 1.266 33.847 32.500 0.134 0.000 0.998 124 K HN 0.823 nan 8.250 nan 0.000 0.468 125 T N -2.073 112.630 114.554 0.248 0.000 2.900 125 T HA 0.770 5.137 4.350 0.029 0.000 0.295 125 T C -0.042 174.867 174.700 0.348 0.000 1.044 125 T CA -1.015 61.288 62.100 0.339 0.000 0.995 125 T CB 2.149 71.228 68.868 0.351 0.000 1.072 125 T HN 0.519 nan 8.240 nan 0.000 0.473 126 G N 0.253 109.251 108.800 0.330 0.000 2.706 126 G HA2 0.616 4.593 3.960 0.029 0.000 0.297 126 G HA3 0.616 4.593 3.960 0.029 0.000 0.297 126 G C -1.831 173.234 174.900 0.275 0.000 1.403 126 G CA -0.776 44.529 45.100 0.342 0.000 0.954 126 G HN 0.889 nan 8.290 nan 0.000 0.500 127 V N 0.893 121.020 119.914 0.355 0.000 2.638 127 V HA 0.680 4.817 4.120 0.029 0.000 0.306 127 V C -0.558 175.721 176.094 0.308 0.000 1.052 127 V CA -0.646 61.813 62.300 0.265 0.000 0.885 127 V CB 1.835 33.854 31.823 0.328 0.000 0.999 127 V HN 0.659 nan 8.190 nan 0.000 0.424 128 V N 3.329 123.366 119.914 0.205 0.000 2.656 128 V HA 0.985 5.122 4.120 0.029 0.000 0.307 128 V C -0.047 176.177 176.094 0.217 0.000 1.051 128 V CA -0.270 62.167 62.300 0.229 0.000 0.893 128 V CB 1.879 33.761 31.823 0.099 0.000 0.999 128 V HN 1.106 nan 8.190 nan 0.000 0.426 129 A N 2.177 125.180 122.820 0.305 0.000 2.606 129 A HA 0.724 5.061 4.320 0.029 0.000 0.293 129 A C 0.358 178.120 177.584 0.298 0.000 1.082 129 A CA 0.225 52.413 52.037 0.252 0.000 0.685 129 A CB 1.889 21.010 19.000 0.202 0.000 1.284 129 A HN 0.986 nan 8.150 nan 0.000 0.408 130 T N -1.556 113.098 114.554 0.166 0.000 3.081 130 T HA 0.233 4.600 4.350 0.029 0.000 0.250 130 T C 0.980 175.663 174.700 -0.028 0.000 1.100 130 T CA 0.894 63.022 62.100 0.047 0.000 1.038 130 T CB -0.627 68.251 68.868 0.016 0.000 0.962 130 T HN 1.230 nan 8.240 nan 0.000 0.516 131 S N 1.305 117.018 115.700 0.021 0.000 2.646 131 S HA 0.548 5.036 4.470 0.029 0.000 0.273 131 S C 0.388 175.118 174.600 0.217 0.000 1.168 131 S CA -0.621 57.676 58.200 0.162 0.000 1.013 131 S CB 0.816 64.154 63.200 0.230 0.000 1.098 131 S HN 0.327 nan 8.310 nan 0.000 0.544 132 S N -0.736 115.134 115.700 0.284 0.000 2.563 132 S HA 0.046 4.533 4.470 0.029 0.000 0.284 132 S C 0.907 175.636 174.600 0.215 0.000 1.331 132 S CA -0.552 57.798 58.200 0.250 0.000 1.047 132 S CB -0.379 62.967 63.200 0.243 0.000 0.859 132 S HN 0.642 nan 8.310 nan 0.000 0.514 133 I N 4.358 125.071 120.570 0.238 0.000 2.916 133 I HA -0.053 4.134 4.170 0.029 0.000 0.267 133 I C 2.196 178.464 176.117 0.251 0.000 1.263 133 I CA 1.807 63.251 61.300 0.240 0.000 1.471 133 I CB -0.501 37.603 38.000 0.174 0.000 1.089 133 I HN 0.930 nan 8.210 nan 0.000 0.468 134 T N -3.376 111.259 114.554 0.134 0.000 3.107 134 T HA 0.072 4.439 4.350 0.029 0.000 0.249 134 T C 0.868 175.529 174.700 -0.065 0.000 1.096 134 T CA -0.282 61.811 62.100 -0.012 0.000 1.012 134 T CB -0.459 68.212 68.868 -0.329 0.000 0.977 134 T HN 0.214 nan 8.240 nan 0.000 0.527 135 D N 0.950 121.369 120.400 0.030 0.000 2.354 135 D HA 0.485 5.142 4.640 0.029 0.000 0.238 135 D C 1.584 177.922 176.300 0.063 0.000 1.250 135 D CA 0.500 54.541 54.000 0.069 0.000 0.911 135 D CB 0.785 41.701 40.800 0.194 0.000 1.163 135 D HN 0.130 nan 8.370 nan 0.000 0.456 136 A N 1.265 124.132 122.820 0.078 0.000 1.917 136 A HA -0.206 4.131 4.320 0.029 0.000 0.219 136 A C 2.113 179.747 177.584 0.082 0.000 1.182 136 A CA 2.405 54.473 52.037 0.051 0.000 0.633 136 A CB -0.969 18.078 19.000 0.078 0.000 0.819 136 A HN 0.687 nan 8.150 nan 0.000 0.448 137 T N 0.378 115.025 114.554 0.155 0.000 2.668 137 T HA -0.066 4.301 4.350 0.029 0.000 0.262 137 T C -0.176 174.723 174.700 0.332 0.000 1.045 137 T CA 1.627 63.870 62.100 0.239 0.000 1.152 137 T CB -1.230 67.774 68.868 0.226 0.000 0.864 137 T HN 0.462 nan 8.240 nan 0.000 0.419 138 P HA 0.019 nan 4.420 nan 0.000 0.217 138 P C 1.456 178.878 177.300 0.204 0.000 1.150 138 P CA 1.313 64.613 63.100 0.333 0.000 0.832 138 P CB -0.277 31.619 31.700 0.327 0.000 0.787 139 A N 0.209 122.991 122.820 -0.063 0.000 1.940 139 A HA -0.171 4.167 4.320 0.029 0.000 0.219 139 A C 2.421 179.726 177.584 -0.465 0.000 1.176 139 A CA 2.129 53.837 52.037 -0.547 0.000 0.631 139 A CB -1.657 17.147 19.000 -0.328 0.000 0.814 139 A HN 0.181 nan 8.150 nan 0.000 0.446 140 S N -1.148 114.456 115.700 -0.160 0.000 2.469 140 S HA -0.057 4.431 4.470 0.029 0.000 0.238 140 S C 1.107 175.536 174.600 -0.284 0.000 0.998 140 S CA 1.056 59.124 58.200 -0.222 0.000 0.957 140 S CB -0.441 62.645 63.200 -0.190 0.000 0.764 140 S HN 0.580 nan 8.310 nan 0.000 0.514 141 F N -0.106 119.821 119.950 -0.039 0.000 2.776 141 F HA 0.178 4.723 4.527 0.030 0.000 0.300 141 F C 1.337 177.223 175.800 0.144 0.000 1.116 141 F CA -0.107 57.967 58.000 0.123 0.000 1.375 141 F CB 0.072 39.252 39.000 0.300 0.000 1.109 141 F HN 0.396 nan 8.300 nan 0.000 0.585 142 Y N -2.949 117.416 120.300 0.108 0.000 2.648 142 Y HA 0.738 5.310 4.550 0.037 0.000 0.270 142 Y C 0.047 175.871 175.900 -0.127 0.000 1.043 142 Y CA -0.768 57.355 58.100 0.040 0.000 1.238 142 Y CB -0.561 37.967 38.460 0.112 0.000 1.385 142 Y HN -0.179 nan 8.280 nan 0.000 0.569 143 A N 0.858 123.374 122.820 -0.506 0.000 2.387 143 A HA 0.808 5.145 4.320 0.029 0.000 0.303 143 A C -1.501 175.669 177.584 -0.690 0.000 1.145 143 A CA -0.707 51.060 52.037 -0.451 0.000 0.801 143 A CB 0.947 19.704 19.000 -0.406 0.000 1.342 143 A HN 0.440 nan 8.150 nan 0.000 0.440 144 H N -0.014 119.021 119.070 -0.057 0.000 3.078 144 H HA 0.640 5.210 4.556 0.023 0.000 0.319 144 H C -0.585 174.714 175.328 -0.048 0.000 0.995 144 H CA 0.033 56.046 56.048 -0.059 0.000 1.417 144 H CB 1.365 31.109 29.762 -0.030 0.000 1.598 144 H HN 0.936 nan 8.280 nan 0.000 0.515 145 A N 2.817 125.648 122.820 0.018 0.000 2.539 145 A HA 0.396 4.733 4.320 0.029 0.000 0.296 145 A C 0.564 178.160 177.584 0.021 0.000 1.073 145 A CA -0.686 51.358 52.037 0.011 0.000 0.700 145 A CB 1.210 20.194 19.000 -0.027 0.000 1.296 145 A HN 0.652 nan 8.150 nan 0.000 0.405 146 L N 0.523 121.777 121.223 0.052 0.000 2.291 146 L HA 0.042 4.400 4.340 0.029 0.000 0.214 146 L C 0.663 177.615 176.870 0.137 0.000 1.120 146 L CA 0.893 55.801 54.840 0.114 0.000 0.799 146 L CB 0.001 42.121 42.059 0.102 0.000 0.925 146 L HN 0.744 nan 8.230 nan 0.000 0.446 147 N N -0.678 118.060 118.700 0.063 0.000 2.406 147 N HA 0.080 4.837 4.740 0.029 0.000 0.283 147 N C 0.631 176.143 175.510 0.002 0.000 1.074 147 N CA -0.400 52.682 53.050 0.055 0.000 0.916 147 N CB 1.619 40.136 38.487 0.051 0.000 1.639 147 N HN 0.028 nan 8.380 nan 0.000 0.485 148 R N 1.617 122.112 120.500 -0.008 0.000 2.200 148 R HA -0.042 4.315 4.340 0.029 0.000 0.234 148 R C 1.329 177.605 176.300 -0.040 0.000 1.127 148 R CA 1.792 57.873 56.100 -0.033 0.000 0.989 148 R CB -0.488 29.802 30.300 -0.016 0.000 0.869 148 R HN 0.462 nan 8.270 nan 0.000 0.459 149 G N 1.575 110.360 108.800 -0.024 0.000 2.679 149 G HA2 -0.021 3.956 3.960 0.029 0.000 0.212 149 G HA3 -0.021 3.956 3.960 0.029 0.000 0.212 149 G C 0.843 175.723 174.900 -0.033 0.000 1.137 149 G CA -0.107 44.976 45.100 -0.027 0.000 0.787 149 G HN 0.206 nan 8.290 nan 0.000 0.534 150 L N 1.265 122.465 121.223 -0.038 0.000 2.533 150 L HA 0.232 4.590 4.340 0.029 0.000 0.239 150 L C 1.225 178.052 176.870 -0.070 0.000 1.376 150 L CA -0.208 54.610 54.840 -0.035 0.000 1.240 150 L CB 0.055 42.100 42.059 -0.024 0.000 1.487 150 L HN 0.247 nan 8.230 nan 0.000 0.419 151 E N 0.234 120.374 120.200 -0.100 0.000 2.216 151 E HA -0.156 4.211 4.350 0.029 0.000 0.192 151 E C 1.420 177.918 176.600 -0.171 0.000 0.988 151 E CA 0.730 56.990 56.400 -0.233 0.000 0.834 151 E CB 0.278 29.660 29.700 -0.531 0.000 0.772 151 E HN 0.633 nan 8.360 nan 0.000 0.479 152 E N 0.894 121.085 120.200 -0.015 0.000 2.152 152 E HA -0.192 4.175 4.350 0.029 0.000 0.192 152 E C 1.991 178.548 176.600 -0.072 0.000 0.983 152 E CA 0.704 57.098 56.400 -0.010 0.000 0.818 152 E CB 0.077 29.798 29.700 0.035 0.000 0.758 152 E HN 0.250 nan 8.360 nan 0.000 0.467 153 E N 1.044 121.213 120.200 -0.052 0.000 2.072 153 E HA -0.179 4.188 4.350 0.029 0.000 0.191 153 E C 2.057 178.627 176.600 -0.050 0.000 0.985 153 E CA 0.744 57.120 56.400 -0.040 0.000 0.801 153 E CB 0.001 29.688 29.700 -0.022 0.000 0.750 153 E HN 0.205 nan 8.360 nan 0.000 0.452 154 I N 1.125 121.648 120.570 -0.078 0.000 2.226 154 I HA -0.277 3.911 4.170 0.029 0.000 0.245 154 I C 2.602 178.712 176.117 -0.013 0.000 1.100 154 I CA 1.094 62.355 61.300 -0.065 0.000 1.374 154 I CB -0.350 37.572 38.000 -0.129 0.000 1.057 154 I HN 0.217 nan 8.210 nan 0.000 0.413 155 A N 0.218 122.924 122.820 -0.190 0.000 1.908 155 A HA -0.283 4.054 4.320 0.029 0.000 0.218 155 A C 2.270 179.713 177.584 -0.236 0.000 1.181 155 A CA 2.042 53.803 52.037 -0.460 0.000 0.627 155 A CB -0.598 17.723 19.000 -1.131 0.000 0.818 155 A HN 0.409 nan 8.150 nan 0.000 0.445 156 M N 0.053 119.570 119.600 -0.139 0.000 2.175 156 M HA -0.107 4.390 4.480 0.029 0.000 0.264 156 M C 0.999 177.321 176.300 0.037 0.000 1.063 156 M CA 1.878 57.158 55.300 -0.033 0.000 1.119 156 M CB -0.491 32.096 32.600 -0.021 0.000 1.377 156 M HN 0.330 nan 8.290 nan 0.000 0.415 157 D N -0.224 120.213 120.400 0.061 0.000 2.221 157 D HA -0.199 4.458 4.640 0.029 0.000 0.204 157 D C 1.841 178.247 176.300 0.177 0.000 0.982 157 D CA 1.401 55.475 54.000 0.123 0.000 0.857 157 D CB -0.387 40.484 40.800 0.119 0.000 0.934 157 D HN 0.470 nan 8.370 nan 0.000 0.475 158 M N 0.674 120.364 119.600 0.150 0.000 2.213 158 M HA -0.160 4.337 4.480 0.029 0.000 0.263 158 M C 2.006 178.334 176.300 0.046 0.000 1.062 158 M CA 1.735 57.028 55.300 -0.012 0.000 1.105 158 M CB -0.542 31.917 32.600 -0.235 0.000 1.385 158 M HN 0.048 nan 8.290 nan 0.000 0.417 159 T N -1.301 113.301 114.554 0.081 0.000 2.915 159 T HA -0.136 4.232 4.350 0.029 0.000 0.269 159 T C 1.235 176.018 174.700 0.140 0.000 1.071 159 T CA 1.384 63.552 62.100 0.114 0.000 1.132 159 T CB -0.743 68.185 68.868 0.099 0.000 0.878 159 T HN 0.767 nan 8.240 nan 0.000 0.479 160 E N 0.883 121.163 120.200 0.134 0.000 2.465 160 E HA 0.319 4.686 4.350 0.029 0.000 0.195 160 E C 0.610 177.306 176.600 0.160 0.000 1.028 160 E CA -0.379 56.102 56.400 0.136 0.000 0.899 160 E CB 0.254 30.025 29.700 0.119 0.000 1.032 160 E HN 0.368 nan 8.360 nan 0.000 0.468 161 S N 0.778 116.587 115.700 0.182 0.000 2.693 161 S HA 0.122 4.609 4.470 0.029 0.000 0.276 161 S C -0.017 174.706 174.600 0.205 0.000 1.192 161 S CA -0.427 57.897 58.200 0.206 0.000 0.994 161 S CB 1.152 64.485 63.200 0.221 0.000 1.012 161 S HN 0.161 nan 8.310 nan 0.000 0.550 162 D N 1.105 121.625 120.400 0.199 0.000 2.349 162 D HA 0.235 4.893 4.640 0.029 0.000 0.214 162 D C 0.120 176.541 176.300 0.201 0.000 1.063 162 D CA -0.109 53.993 54.000 0.170 0.000 0.847 162 D CB -0.224 40.656 40.800 0.134 0.000 0.933 162 D HN 0.280 nan 8.370 nan 0.000 0.513 163 L N 1.500 122.883 121.223 0.268 0.000 2.525 163 L HA -0.031 4.327 4.340 0.029 0.000 0.278 163 L C 0.768 177.836 176.870 0.329 0.000 1.218 163 L CA 0.628 55.667 54.840 0.331 0.000 0.878 163 L CB 0.760 43.032 42.059 0.355 0.000 1.127 163 L HN 0.098 nan 8.230 nan 0.000 0.492 164 D N 2.794 123.375 120.400 0.301 0.000 2.388 164 D HA 0.081 4.738 4.640 0.029 0.000 0.208 164 D C -0.279 176.214 176.300 0.322 0.000 1.035 164 D CA 0.734 54.868 54.000 0.224 0.000 0.875 164 D CB 0.835 41.793 40.800 0.264 0.000 0.984 164 D HN 0.259 nan 8.370 nan 0.000 0.508 165 F N 1.435 121.531 119.950 0.244 0.000 2.596 165 F HA 0.410 4.954 4.527 0.029 0.000 0.311 165 F C -1.846 174.100 175.800 0.244 0.000 1.116 165 F CA -1.144 56.920 58.000 0.106 0.000 0.957 165 F CB 1.493 40.518 39.000 0.041 0.000 1.250 165 F HN -0.220 nan 8.300 nan 0.000 0.444 166 F N 3.230 122.967 119.950 -0.355 0.000 2.645 166 F HA 0.965 5.514 4.527 0.036 0.000 0.310 166 F C -1.700 173.949 175.800 -0.251 0.000 1.102 166 F CA -1.244 56.681 58.000 -0.126 0.000 0.952 166 F CB 1.488 40.442 39.000 -0.077 0.000 1.326 166 F HN 0.701 nan 8.300 nan 0.000 0.456 167 A N 1.413 124.421 122.820 0.312 0.000 2.491 167 A HA 0.891 5.228 4.320 0.029 0.000 0.293 167 A C -0.552 177.337 177.584 0.509 0.000 1.047 167 A CA 0.023 52.273 52.037 0.355 0.000 0.735 167 A CB 0.932 20.120 19.000 0.315 0.000 1.281 167 A HN 2.315 nan 8.150 nan 0.000 0.398 168 G N 0.103 109.161 108.800 0.430 0.000 2.325 168 G HA2 0.648 4.626 3.960 0.029 0.000 0.295 168 G HA3 0.648 4.626 3.960 0.029 0.000 0.295 168 G C 0.054 175.038 174.900 0.140 0.000 1.274 168 G CA 0.372 45.641 45.100 0.282 0.000 0.857 168 G HN 1.548 nan 8.290 nan 0.000 0.499 169 G N -2.062 106.804 108.800 0.110 0.000 2.510 169 G HA2 0.604 4.581 3.960 0.029 0.000 0.280 169 G HA3 0.604 4.581 3.960 0.029 0.000 0.280 169 G C 1.083 176.124 174.900 0.236 0.000 1.386 169 G CA 0.669 45.845 45.100 0.127 0.000 1.047 169 G HN 2.349 nan 8.290 nan 0.000 0.527 170 G N -2.054 106.920 108.800 0.289 0.000 2.135 170 G HA2 -0.108 3.870 3.960 0.029 0.000 0.183 170 G HA3 -0.108 3.870 3.960 0.029 0.000 0.183 170 G C 1.007 176.207 174.900 0.501 0.000 1.004 170 G CA 0.611 46.007 45.100 0.493 0.000 0.677 170 G HN 1.083 nan 8.290 nan 0.000 0.512 171 L N 0.982 122.370 121.223 0.275 0.000 2.127 171 L HA 0.012 4.370 4.340 0.029 0.000 0.211 171 L C 2.317 179.304 176.870 0.195 0.000 1.089 171 L CA 2.846 57.820 54.840 0.224 0.000 0.757 171 L CB -0.481 41.636 42.059 0.097 0.000 0.899 171 L HN 0.334 nan 8.230 nan 0.000 0.434 172 N N -0.878 117.835 118.700 0.022 0.000 2.149 172 N HA -0.240 4.517 4.740 0.029 0.000 0.188 172 N C 1.692 177.056 175.510 -0.242 0.000 1.019 172 N CA 1.803 54.743 53.050 -0.184 0.000 0.857 172 N CB -0.508 37.742 38.487 -0.395 0.000 0.997 172 N HN 0.541 nan 8.380 nan 0.000 0.426 173 Y N -1.189 119.146 120.300 0.059 0.000 2.571 173 Y HA 0.009 4.578 4.550 0.032 0.000 0.294 173 Y C 1.328 177.045 175.900 -0.304 0.000 1.141 173 Y CA 0.441 58.460 58.100 -0.135 0.000 1.308 173 Y CB -0.226 38.100 38.460 -0.223 0.000 1.002 173 Y HN 0.015 nan 8.280 nan 0.000 0.551 174 F N -1.858 118.142 119.950 0.085 0.000 2.678 174 F HA 0.039 4.589 4.527 0.038 0.000 0.291 174 F C 1.956 177.763 175.800 0.011 0.000 1.123 174 F CA 0.942 58.967 58.000 0.042 0.000 1.395 174 F CB 0.157 39.174 39.000 0.029 0.000 1.121 174 F HN -0.027 nan 8.300 nan 0.000 0.592 175 T N -3.904 110.737 114.554 0.145 0.000 2.986 175 T HA 0.238 4.605 4.350 0.029 0.000 0.264 175 T C 0.501 175.211 174.700 0.018 0.000 0.964 175 T CA -0.256 61.889 62.100 0.076 0.000 0.895 175 T CB 0.001 68.910 68.868 0.070 0.000 1.163 175 T HN -0.062 nan 8.240 nan 0.000 0.517 176 K N 1.862 122.251 120.400 -0.018 0.000 2.762 176 K HA 0.464 4.801 4.320 0.029 0.000 0.180 176 K C -0.742 175.820 176.600 -0.064 0.000 1.067 176 K CA -0.342 55.917 56.287 -0.046 0.000 0.973 176 K CB 1.315 33.773 32.500 -0.069 0.000 1.290 176 K HN 0.192 nan 8.250 nan 0.000 0.604 177 R N 0.661 121.139 120.500 -0.037 0.000 2.787 177 R HA 0.324 4.681 4.340 0.029 0.000 0.271 177 R C 0.916 177.204 176.300 -0.021 0.000 0.993 177 R CA -0.997 55.084 56.100 -0.032 0.000 0.993 177 R CB 1.090 31.377 30.300 -0.022 0.000 1.155 177 R HN -0.002 nan 8.270 nan 0.000 0.486 178 K N 1.276 121.666 120.400 -0.016 0.000 2.103 178 K HA -0.166 4.172 4.320 0.029 0.000 0.207 178 K C 1.023 177.618 176.600 -0.007 0.000 1.048 178 K CA 1.850 58.130 56.287 -0.011 0.000 0.930 178 K CB -0.142 32.355 32.500 -0.006 0.000 0.716 178 K HN 0.680 nan 8.250 nan 0.000 0.444 179 D N 0.212 120.608 120.400 -0.006 0.000 2.349 179 D HA -0.057 4.600 4.640 0.029 0.000 0.224 179 D C 0.067 176.367 176.300 -0.000 0.000 1.029 179 D CA 0.101 54.099 54.000 -0.002 0.000 0.879 179 D CB -0.060 40.740 40.800 -0.000 0.000 0.906 179 D HN 0.082 nan 8.370 nan 0.000 0.528 180 K N -0.616 119.782 120.400 -0.003 0.000 3.193 180 K HA -0.217 4.120 4.320 0.029 0.000 0.294 180 K C -0.266 176.339 176.600 0.007 0.000 1.185 180 K CA 0.779 57.066 56.287 0.000 0.000 0.866 180 K CB -1.332 31.168 32.500 -0.000 0.000 1.227 180 K HN 0.378 nan 8.250 nan 0.000 0.467 181 K N 1.314 121.720 120.400 0.009 0.000 2.202 181 K HA 0.072 4.410 4.320 0.029 0.000 0.264 181 K C 0.086 176.703 176.600 0.028 0.000 1.010 181 K CA -0.373 55.925 56.287 0.017 0.000 0.940 181 K CB 0.513 33.024 32.500 0.017 0.000 0.983 181 K HN -0.017 nan 8.250 nan 0.000 0.475 182 D N 2.361 122.783 120.400 0.037 0.000 2.485 182 D HA 0.087 4.745 4.640 0.029 0.000 0.221 182 D C 0.562 176.906 176.300 0.073 0.000 1.112 182 D CA -0.363 53.669 54.000 0.052 0.000 0.911 182 D CB 0.794 41.618 40.800 0.040 0.000 1.019 182 D HN 0.161 nan 8.370 nan 0.000 0.516 183 V N 4.017 123.997 119.914 0.109 0.000 2.809 183 V HA -0.161 3.977 4.120 0.029 0.000 0.256 183 V C 2.454 178.644 176.094 0.161 0.000 1.080 183 V CA 0.945 63.334 62.300 0.149 0.000 1.102 183 V CB -0.432 31.507 31.823 0.193 0.000 0.705 183 V HN 0.601 nan 8.190 nan 0.000 0.475 184 L N 0.340 121.644 121.223 0.134 0.000 2.083 184 L HA -0.154 4.203 4.340 0.029 0.000 0.209 184 L C 2.792 179.687 176.870 0.041 0.000 1.083 184 L CA 1.555 56.424 54.840 0.050 0.000 0.752 184 L CB -0.832 41.236 42.059 0.015 0.000 0.899 184 L HN 0.381 nan 8.230 nan 0.000 0.433 185 A N 0.568 123.417 122.820 0.049 0.000 1.908 185 A HA -0.197 4.140 4.320 0.029 0.000 0.218 185 A C 2.186 179.804 177.584 0.057 0.000 1.181 185 A CA 1.614 53.677 52.037 0.044 0.000 0.627 185 A CB -0.631 18.392 19.000 0.038 0.000 0.818 185 A HN 0.379 nan 8.150 nan 0.000 0.445 186 I N -0.476 120.135 120.570 0.068 0.000 2.202 186 I HA -0.248 3.940 4.170 0.029 0.000 0.242 186 I C 2.384 178.562 176.117 0.102 0.000 1.091 186 I CA 1.082 62.429 61.300 0.078 0.000 1.368 186 I CB -0.490 37.557 38.000 0.079 0.000 1.058 186 I HN 0.277 nan 8.210 nan 0.000 0.410 187 L N 0.714 121.996 121.223 0.097 0.000 2.042 187 L HA -0.237 4.120 4.340 0.029 0.000 0.210 187 L C 2.591 179.594 176.870 0.223 0.000 1.076 187 L CA 1.655 56.575 54.840 0.132 0.000 0.749 187 L CB -0.617 41.400 42.059 -0.069 0.000 0.893 187 L HN 0.203 nan 8.230 nan 0.000 0.432 188 K N -0.092 120.386 120.400 0.130 0.000 2.147 188 K HA -0.112 4.226 4.320 0.029 0.000 0.205 188 K C 2.045 178.703 176.600 0.096 0.000 1.049 188 K CA 1.185 57.538 56.287 0.110 0.000 0.936 188 K CB -0.432 32.099 32.500 0.052 0.000 0.722 188 K HN 0.408 nan 8.250 nan 0.000 0.446 189 G N 1.012 109.866 108.800 0.090 0.000 2.509 189 G HA2 -0.172 3.805 3.960 0.029 0.000 0.218 189 G HA3 -0.172 3.805 3.960 0.029 0.000 0.218 189 G C 0.955 175.907 174.900 0.087 0.000 1.124 189 G CA 0.449 45.593 45.100 0.074 0.000 0.776 189 G HN 0.209 nan 8.290 nan 0.000 0.547 190 N N 0.180 118.961 118.700 0.136 0.000 2.279 190 N HA 0.171 4.928 4.740 0.029 0.000 0.226 190 N C 0.733 176.300 175.510 0.095 0.000 1.126 190 N CA -0.050 53.087 53.050 0.145 0.000 0.846 190 N CB 0.489 39.117 38.487 0.235 0.000 1.050 190 N HN 0.401 nan 8.380 nan 0.000 0.502 191 Q N -1.644 118.195 119.800 0.064 0.000 2.393 191 Q HA -0.177 4.180 4.340 0.029 0.000 0.211 191 Q C -0.814 175.139 176.000 -0.078 0.000 0.653 191 Q CA 0.488 56.279 55.803 -0.019 0.000 1.331 191 Q CB -1.769 26.931 28.738 -0.063 0.000 1.349 191 Q HN 0.302 nan 8.270 nan 0.000 0.824 192 F N 1.243 121.183 119.950 -0.015 0.000 2.456 192 F HA 0.147 4.692 4.527 0.031 0.000 0.358 192 F C 1.167 176.894 175.800 -0.122 0.000 1.095 192 F CA 0.576 58.530 58.000 -0.076 0.000 1.216 192 F CB 1.076 40.034 39.000 -0.070 0.000 1.125 192 F HN -0.250 nan 8.300 nan 0.000 0.549 193 T N 5.589 120.137 114.554 -0.009 0.000 2.806 193 T HA 0.454 4.821 4.350 0.029 0.000 0.290 193 T C -0.128 174.445 174.700 -0.211 0.000 0.966 193 T CA -0.391 61.645 62.100 -0.106 0.000 1.060 193 T CB 0.573 69.345 68.868 -0.160 0.000 0.927 193 T HN 0.142 nan 8.240 nan 0.000 0.485 194 I N 3.884 124.322 120.570 -0.219 0.000 2.433 194 I HA 0.414 4.602 4.170 0.029 0.000 0.292 194 I C -0.000 175.928 176.117 -0.315 0.000 1.001 194 I CA -0.887 60.221 61.300 -0.320 0.000 1.119 194 I CB 1.789 39.656 38.000 -0.222 0.000 1.289 194 I HN 0.548 nan 8.210 nan 0.000 0.438 195 N N 3.759 122.209 118.700 -0.416 0.000 2.354 195 N HA 0.310 5.067 4.740 0.029 0.000 0.287 195 N C 0.107 175.562 175.510 -0.091 0.000 1.016 195 N CA -0.182 52.721 53.050 -0.246 0.000 0.871 195 N CB 1.896 40.194 38.487 -0.316 0.000 1.299 195 N HN 0.676 nan 8.380 nan 0.000 0.482 196 T N -0.684 113.850 114.554 -0.033 0.000 3.182 196 T HA 0.205 4.572 4.350 0.029 0.000 0.277 196 T C 0.725 175.445 174.700 0.033 0.000 1.013 196 T CA -0.037 62.065 62.100 0.004 0.000 0.900 196 T CB 0.087 68.946 68.868 -0.015 0.000 1.098 196 T HN 0.331 nan 8.240 nan 0.000 0.543 197 T N 1.665 116.252 114.554 0.055 0.000 3.053 197 T HA 0.716 5.084 4.350 0.029 0.000 0.236 197 T C 0.664 175.405 174.700 0.068 0.000 0.996 197 T CA 0.543 62.673 62.100 0.050 0.000 1.185 197 T CB 0.183 69.075 68.868 0.041 0.000 0.892 197 T HN 0.693 nan 8.240 nan 0.000 0.432 198 A N 0.043 122.931 122.820 0.113 0.000 2.597 198 A HA 0.617 4.954 4.320 0.029 0.000 0.292 198 A C -1.577 176.068 177.584 0.102 0.000 1.057 198 A CA -0.810 51.280 52.037 0.088 0.000 0.674 198 A CB 0.331 19.362 19.000 0.053 0.000 1.278 198 A HN 0.278 nan 8.150 nan 0.000 0.416 199 L N 2.140 123.328 121.223 -0.058 0.000 2.499 199 L HA 0.288 4.646 4.340 0.029 0.000 0.273 199 L C 1.026 177.844 176.870 -0.087 0.000 1.195 199 L CA 0.593 55.241 54.840 -0.319 0.000 0.882 199 L CB 0.795 42.687 42.059 -0.278 0.000 1.133 199 L HN 1.021 nan 8.230 nan 0.000 0.483 200 T N -0.768 113.783 114.554 -0.005 0.000 2.938 200 T HA 0.352 4.719 4.350 0.029 0.000 0.285 200 T C -0.249 174.497 174.700 0.077 0.000 1.028 200 T CA -1.165 60.992 62.100 0.095 0.000 1.005 200 T CB 1.713 70.694 68.868 0.189 0.000 1.157 200 T HN 0.330 nan 8.240 nan 0.000 0.550 201 D N 0.101 120.547 120.400 0.076 0.000 2.378 201 D HA 0.095 4.753 4.640 0.029 0.000 0.238 201 D C 0.702 177.099 176.300 0.162 0.000 1.180 201 D CA -0.422 53.634 54.000 0.094 0.000 0.895 201 D CB 0.319 41.158 40.800 0.066 0.000 1.192 201 D HN 0.508 nan 8.370 nan 0.000 0.438 202 F N 1.659 121.628 119.950 0.031 0.000 2.216 202 F HA -0.217 4.327 4.527 0.028 0.000 0.300 202 F C 2.348 178.189 175.800 0.069 0.000 1.085 202 F CA 1.562 59.596 58.000 0.057 0.000 1.326 202 F CB -0.413 38.603 39.000 0.026 0.000 1.027 202 F HN 0.303 nan 8.300 nan 0.000 0.497 203 S N -1.476 114.172 115.700 -0.087 0.000 2.469 203 S HA -0.150 4.337 4.470 0.029 0.000 0.238 203 S C 2.023 176.530 174.600 -0.155 0.000 0.998 203 S CA 1.252 59.344 58.200 -0.181 0.000 0.957 203 S CB -0.832 62.334 63.200 -0.056 0.000 0.764 203 S HN 0.330 nan 8.310 nan 0.000 0.514 204 S N 1.575 117.229 115.700 -0.076 0.000 2.496 204 S HA 0.259 4.747 4.470 0.029 0.000 0.224 204 S C 1.575 176.141 174.600 -0.058 0.000 0.996 204 S CA 0.842 59.018 58.200 -0.040 0.000 0.927 204 S CB -0.360 62.855 63.200 0.025 0.000 0.774 204 S HN 0.870 nan 8.310 nan 0.000 0.524 205 I N -2.700 117.820 120.570 -0.084 0.000 4.327 205 I HA 0.522 4.709 4.170 0.029 0.000 0.331 205 I C 1.714 177.829 176.117 -0.004 0.000 1.348 205 I CA -0.013 61.272 61.300 -0.025 0.000 1.152 205 I CB -0.042 37.991 38.000 0.056 0.000 1.151 205 I HN 0.048 nan 8.210 nan 0.000 0.410 206 A N 1.339 123.961 122.820 -0.330 0.000 2.032 206 A HA -0.110 4.227 4.320 0.029 0.000 0.221 206 A C 2.195 179.707 177.584 -0.120 0.000 1.165 206 A CA 2.219 53.991 52.037 -0.442 0.000 0.645 206 A CB -0.588 17.942 19.000 -0.782 0.000 0.807 206 A HN 0.509 nan 8.150 nan 0.000 0.453 207 S N -0.334 115.325 115.700 -0.068 0.000 2.540 207 S HA 0.111 4.598 4.470 0.029 0.000 0.218 207 S C 0.334 174.943 174.600 0.014 0.000 0.977 207 S CA -0.553 57.625 58.200 -0.038 0.000 0.918 207 S CB -0.214 62.956 63.200 -0.051 0.000 0.806 207 S HN 0.680 nan 8.310 nan 0.000 0.496 208 N N 1.362 120.124 118.700 0.103 0.000 2.503 208 N HA 0.191 4.949 4.740 0.029 0.000 0.267 208 N C 1.096 176.716 175.510 0.183 0.000 1.214 208 N CA -0.417 52.710 53.050 0.128 0.000 0.959 208 N CB 0.560 39.114 38.487 0.113 0.000 1.142 208 N HN -0.010 nan 8.380 nan 0.000 0.455 209 R N 1.653 122.202 120.500 0.083 0.000 2.075 209 R HA 0.133 4.490 4.340 0.029 0.000 0.226 209 R C -0.439 175.933 176.300 0.120 0.000 1.114 209 R CA 1.621 57.745 56.100 0.041 0.000 0.972 209 R CB 0.280 30.560 30.300 -0.032 0.000 0.869 209 R HN 0.512 nan 8.270 nan 0.000 0.437 210 K N -0.889 119.520 120.400 0.014 0.000 2.508 210 K HA 0.389 4.726 4.320 0.029 0.000 0.260 210 K C -1.589 174.825 176.600 -0.310 0.000 0.949 210 K CA -1.052 55.116 56.287 -0.198 0.000 0.834 210 K CB 2.206 34.119 32.500 -0.978 0.000 1.365 210 K HN -0.062 nan 8.250 nan 0.000 0.437 211 M N 0.797 120.122 119.600 -0.458 0.000 2.326 211 M HA 0.541 5.038 4.480 0.029 0.000 0.292 211 M C -1.478 174.303 176.300 -0.864 0.000 1.081 211 M CA -0.179 54.715 55.300 -0.676 0.000 0.919 211 M CB 2.339 34.307 32.600 -1.053 0.000 1.634 211 M HN 0.658 nan 8.290 nan 0.000 0.451 212 G N 3.615 111.793 108.800 -1.038 0.000 2.687 212 G HA2 0.707 4.684 3.960 0.029 0.000 0.301 212 G HA3 0.707 4.684 3.960 0.029 0.000 0.301 212 G C -2.086 172.041 174.900 -1.289 0.000 1.416 212 G CA -0.362 43.653 45.100 -1.809 0.000 1.005 212 G HN 0.530 nan 8.290 nan 0.000 0.509 213 F N 1.401 120.826 119.950 -0.876 0.000 2.449 213 F HA 0.513 5.056 4.527 0.028 0.000 0.342 213 F C 0.157 175.866 175.800 -0.152 0.000 1.127 213 F CA -0.669 57.111 58.000 -0.367 0.000 0.975 213 F CB 2.281 41.160 39.000 -0.201 0.000 1.146 213 F HN 0.079 nan 8.300 nan 0.000 0.444 214 L N 5.835 127.090 121.223 0.054 0.000 2.366 214 L HA 0.382 4.739 4.340 0.029 0.000 0.266 214 L C 0.147 177.058 176.870 0.069 0.000 1.010 214 L CA -0.073 54.810 54.840 0.072 0.000 0.879 214 L CB 1.071 43.116 42.059 -0.022 0.000 1.228 214 L HN 0.730 nan 8.230 nan 0.000 0.439 215 L N 2.382 123.645 121.223 0.066 0.000 2.728 215 L HA 0.543 4.900 4.340 0.029 0.000 0.238 215 L C 0.583 177.445 176.870 -0.013 0.000 1.143 215 L CA 0.061 54.914 54.840 0.022 0.000 0.937 215 L CB 0.329 42.381 42.059 -0.012 0.000 1.225 215 L HN 0.620 nan 8.230 nan 0.000 0.507 216 A N -1.176 121.652 122.820 0.013 0.000 2.606 216 A HA 0.414 4.751 4.320 0.029 0.000 0.293 216 A C -0.443 177.175 177.584 0.057 0.000 1.082 216 A CA -0.529 51.520 52.037 0.020 0.000 0.685 216 A CB 1.145 20.149 19.000 0.006 0.000 1.284 216 A HN -0.047 nan 8.150 nan 0.000 0.408 217 D N 0.197 120.624 120.400 0.044 0.000 2.117 217 D HA -0.032 4.626 4.640 0.029 0.000 0.198 217 D C 0.948 177.289 176.300 0.068 0.000 0.982 217 D CA 1.649 55.672 54.000 0.038 0.000 0.828 217 D CB 0.467 41.268 40.800 0.002 0.000 0.967 217 D HN 0.571 nan 8.370 nan 0.000 0.464 218 E N 0.028 120.286 120.200 0.096 0.000 4.092 218 E HA 0.508 4.875 4.350 0.029 0.000 0.295 218 E C 0.109 176.833 176.600 0.208 0.000 0.821 218 E CA -0.455 56.051 56.400 0.178 0.000 1.543 218 E CB -0.382 29.395 29.700 0.128 0.000 2.143 218 E HN -0.025 nan 8.360 nan 0.000 0.465 219 A N 1.772 124.728 122.820 0.227 0.000 2.366 219 A HA 0.341 4.678 4.320 0.029 0.000 0.249 219 A C 0.608 178.274 177.584 0.137 0.000 1.084 219 A CA -0.294 51.904 52.037 0.269 0.000 0.794 219 A CB 0.004 19.316 19.000 0.521 0.000 1.034 219 A HN 0.293 nan 8.150 nan 0.000 0.491 220 M N 0.899 120.526 119.600 0.046 0.000 2.240 220 M HA 0.167 4.664 4.480 0.029 0.000 0.317 220 M C -2.018 174.282 176.300 0.001 0.000 1.087 220 M CA -1.697 53.556 55.300 -0.079 0.000 1.176 220 M CB -1.040 31.387 32.600 -0.287 0.000 1.439 220 M HN 0.342 nan 8.290 nan 0.000 0.452 221 P HA 0.060 nan 4.420 nan 0.000 0.269 221 P C -0.186 177.135 177.300 0.036 0.000 1.217 221 P CA -0.109 62.998 63.100 0.012 0.000 0.783 221 P CB 0.105 31.799 31.700 -0.010 0.000 0.898 222 T N -1.064 113.520 114.554 0.050 0.000 2.802 222 T HA 0.086 4.454 4.350 0.029 0.000 0.305 222 T C 1.472 176.207 174.700 0.058 0.000 1.053 222 T CA -0.487 61.661 62.100 0.079 0.000 1.058 222 T CB 0.112 68.958 68.868 -0.037 0.000 0.988 222 T HN 0.104 nan 8.240 nan 0.000 0.539 223 M N 0.570 120.227 119.600 0.095 0.000 2.108 223 M HA -0.068 4.429 4.480 0.029 0.000 0.261 223 M C 2.235 178.562 176.300 0.046 0.000 1.066 223 M CA 1.694 57.038 55.300 0.074 0.000 1.107 223 M CB -1.534 31.122 32.600 0.093 0.000 1.356 223 M HN 0.803 nan 8.290 nan 0.000 0.406 224 E N -0.225 119.996 120.200 0.035 0.000 2.265 224 E HA -0.158 4.209 4.350 0.029 0.000 0.196 224 E C 1.367 177.961 176.600 -0.009 0.000 0.996 224 E CA 0.690 57.093 56.400 0.006 0.000 0.832 224 E CB 0.072 29.757 29.700 -0.025 0.000 0.756 224 E HN 0.323 nan 8.360 nan 0.000 0.491 225 K N -0.627 119.764 120.400 -0.014 0.000 2.387 225 K HA 0.111 4.448 4.320 0.029 0.000 0.198 225 K C 0.700 177.299 176.600 -0.001 0.000 1.022 225 K CA 0.543 56.822 56.287 -0.014 0.000 1.128 225 K CB 1.362 33.848 32.500 -0.023 0.000 0.853 225 K HN 0.221 nan 8.250 nan 0.000 0.523 226 G N 2.047 110.853 108.800 0.009 0.000 2.141 226 G HA2 -0.266 3.711 3.960 0.029 0.000 0.195 226 G HA3 -0.266 3.711 3.960 0.029 0.000 0.195 226 G C 0.723 175.633 174.900 0.017 0.000 1.012 226 G CA 0.282 45.390 45.100 0.013 0.000 0.696 226 G HN 0.342 nan 8.290 nan 0.000 0.508 227 R N 0.407 120.920 120.500 0.022 0.000 2.152 227 R HA 0.235 4.592 4.340 0.029 0.000 0.232 227 R C 2.170 178.505 176.300 0.059 0.000 1.117 227 R CA 2.043 58.158 56.100 0.026 0.000 0.981 227 R CB -0.433 29.882 30.300 0.025 0.000 0.870 227 R HN 1.812 nan 8.270 nan 0.000 0.451 228 G N 0.452 109.284 108.800 0.053 0.000 2.564 228 G HA2 -0.447 3.530 3.960 0.029 0.000 0.273 228 G HA3 -0.447 3.530 3.960 0.029 0.000 0.273 228 G C -0.025 174.916 174.900 0.069 0.000 1.242 228 G CA 0.423 45.553 45.100 0.051 0.000 0.951 228 G HN 0.703 nan 8.290 nan 0.000 0.564 229 N N 0.247 118.975 118.700 0.047 0.000 2.346 229 N HA 0.359 5.117 4.740 0.029 0.000 0.225 229 N C 1.573 177.093 175.510 0.016 0.000 1.144 229 N CA 0.745 53.806 53.050 0.018 0.000 0.837 229 N CB 0.006 38.476 38.487 -0.028 0.000 1.069 229 N HN 0.642 nan 8.380 nan 0.000 0.487 230 F N 1.020 120.938 119.950 -0.053 0.000 2.063 230 F HA -0.268 4.276 4.527 0.028 0.000 0.298 230 F C 1.805 177.564 175.800 -0.069 0.000 1.109 230 F CA 1.357 59.317 58.000 -0.067 0.000 1.212 230 F CB -0.271 38.701 39.000 -0.047 0.000 0.973 230 F HN 0.231 nan 8.300 nan 0.000 0.480 231 L N 0.121 121.290 121.223 -0.090 0.000 2.017 231 L HA -0.183 4.175 4.340 0.029 0.000 0.208 231 L C 2.494 179.180 176.870 -0.306 0.000 1.073 231 L CA 2.286 56.990 54.840 -0.226 0.000 0.745 231 L CB -1.244 40.837 42.059 0.037 0.000 0.894 231 L HN 0.215 nan 8.230 nan 0.000 0.432 232 S N -0.463 115.107 115.700 -0.218 0.000 2.355 232 S HA -0.123 4.364 4.470 0.029 0.000 0.222 232 S C 2.075 176.514 174.600 -0.267 0.000 1.031 232 S CA 1.074 59.138 58.200 -0.226 0.000 0.993 232 S CB -0.565 62.532 63.200 -0.171 0.000 0.859 232 S HN 0.662 nan 8.310 nan 0.000 0.453 233 A N 1.502 124.161 122.820 -0.269 0.000 1.902 233 A HA 0.070 4.407 4.320 0.029 0.000 0.217 233 A C 2.329 179.702 177.584 -0.352 0.000 1.181 233 A CA 1.781 53.658 52.037 -0.268 0.000 0.623 233 A CB -1.050 17.823 19.000 -0.211 0.000 0.818 233 A HN 0.520 nan 8.150 nan 0.000 0.443 234 A N -1.221 121.283 122.820 -0.526 0.000 1.930 234 A HA -0.035 4.302 4.320 0.029 0.000 0.217 234 A C 2.275 179.631 177.584 -0.380 0.000 1.175 234 A CA 2.156 53.892 52.037 -0.503 0.000 0.627 234 A CB -1.087 17.395 19.000 -0.863 0.000 0.815 234 A HN 0.428 nan 8.150 nan 0.000 0.443 235 T N -0.083 114.239 114.554 -0.387 0.000 2.777 235 T HA -0.109 4.258 4.350 0.029 0.000 0.266 235 T C 1.603 176.041 174.700 -0.436 0.000 1.040 235 T CA 1.412 63.288 62.100 -0.373 0.000 1.141 235 T CB -0.350 68.332 68.868 -0.309 0.000 0.868 235 T HN 0.408 nan 8.240 nan 0.000 0.444 236 D N 0.754 120.927 120.400 -0.379 0.000 2.117 236 D HA -0.041 4.616 4.640 0.029 0.000 0.197 236 D C 2.016 178.052 176.300 -0.440 0.000 0.987 236 D CA 0.597 54.365 54.000 -0.386 0.000 0.829 236 D CB -0.307 40.326 40.800 -0.277 0.000 0.961 236 D HN 0.114 nan 8.370 nan 0.000 0.460 237 L N 0.828 121.830 121.223 -0.367 0.000 2.046 237 L HA -0.096 4.261 4.340 0.029 0.000 0.208 237 L C 2.290 178.834 176.870 -0.544 0.000 1.077 237 L CA 1.636 56.305 54.840 -0.285 0.000 0.747 237 L CB -1.002 41.011 42.059 -0.076 0.000 0.896 237 L HN -0.036 nan 8.230 nan 0.000 0.432 238 A N -0.524 121.743 122.820 -0.922 0.000 1.883 238 A HA -0.224 4.113 4.320 0.029 0.000 0.217 238 A C 2.299 179.357 177.584 -0.877 0.000 1.186 238 A CA 2.135 53.382 52.037 -1.317 0.000 0.624 238 A CB -0.812 17.537 19.000 -1.086 0.000 0.822 238 A HN 0.441 nan 8.150 nan 0.000 0.444 239 I N -0.627 119.414 120.570 -0.881 0.000 2.142 239 I HA -0.328 3.859 4.170 0.029 0.000 0.240 239 I C 2.857 178.441 176.117 -0.889 0.000 1.078 239 I CA 1.709 62.329 61.300 -1.133 0.000 1.343 239 I CB -0.470 36.825 38.000 -1.175 0.000 1.046 239 I HN 0.445 nan 8.210 nan 0.000 0.405 240 Q N -0.234 119.122 119.800 -0.740 0.000 2.119 240 Q HA -0.222 4.135 4.340 0.029 0.000 0.201 240 Q C 2.205 177.900 176.000 -0.509 0.000 0.972 240 Q CA 1.718 57.052 55.803 -0.782 0.000 0.847 240 Q CB -0.202 27.733 28.738 -1.337 0.000 0.903 240 Q HN 0.458 nan 8.270 nan 0.000 0.433 241 F N 1.051 120.767 119.950 -0.389 0.000 2.113 241 F HA -0.126 4.419 4.527 0.029 0.000 0.297 241 F C 1.749 177.511 175.800 -0.064 0.000 1.103 241 F CA 1.158 59.177 58.000 0.032 0.000 1.248 241 F CB -0.013 39.044 39.000 0.095 0.000 0.999 241 F HN -0.069 nan 8.300 nan 0.000 0.475 242 L N -0.119 121.006 121.223 -0.162 0.000 2.291 242 L HA -0.091 4.267 4.340 0.029 0.000 0.214 242 L C 2.219 179.024 176.870 -0.108 0.000 1.120 242 L CA 1.117 55.865 54.840 -0.154 0.000 0.799 242 L CB -0.681 41.291 42.059 -0.145 0.000 0.925 242 L HN 0.295 nan 8.230 nan 0.000 0.446 243 S N -1.788 113.816 115.700 -0.160 0.000 2.575 243 S HA 0.059 4.547 4.470 0.029 0.000 0.215 243 S C 0.760 175.360 174.600 -0.001 0.000 0.966 243 S CA -0.453 57.770 58.200 0.037 0.000 0.911 243 S CB -0.165 63.094 63.200 0.099 0.000 0.780 243 S HN 0.167 nan 8.310 nan 0.000 0.514 244 K N 2.132 122.487 120.400 -0.076 0.000 2.569 244 K HA -0.056 4.281 4.320 0.029 0.000 0.280 244 K C -0.195 176.385 176.600 -0.034 0.000 0.984 244 K CA 1.050 57.306 56.287 -0.052 0.000 1.064 244 K CB 0.032 32.442 32.500 -0.149 0.000 0.866 244 K HN 0.217 nan 8.250 nan 0.000 0.492 245 D N 1.896 122.292 120.400 -0.008 0.000 3.041 245 D HA -0.231 4.427 4.640 0.029 0.000 0.220 245 D C -0.089 176.221 176.300 0.016 0.000 1.157 245 D CA 1.228 55.226 54.000 -0.004 0.000 0.876 245 D CB -1.419 39.365 40.800 -0.027 0.000 1.107 245 D HN 0.886 nan 8.370 nan 0.000 0.422 246 N N -1.045 117.677 118.700 0.037 0.000 2.741 246 N HA -0.228 4.529 4.740 0.029 0.000 0.251 246 N C -0.367 175.184 175.510 0.069 0.000 1.112 246 N CA 1.312 54.397 53.050 0.059 0.000 0.750 246 N CB -0.789 37.724 38.487 0.043 0.000 1.119 246 N HN 0.451 nan 8.380 nan 0.000 0.561 247 S N -0.775 114.966 115.700 0.067 0.000 2.572 247 S HA 0.619 5.107 4.470 0.029 0.000 0.279 247 S C 0.674 175.359 174.600 0.142 0.000 1.341 247 S CA -0.012 58.234 58.200 0.078 0.000 1.043 247 S CB 0.600 63.831 63.200 0.052 0.000 0.887 247 S HN 0.514 nan 8.310 nan 0.000 0.516 248 A N 3.253 126.141 122.820 0.113 0.000 2.366 248 A HA 0.644 4.982 4.320 0.029 0.000 0.249 248 A C -0.267 177.423 177.584 0.176 0.000 1.084 248 A CA -0.399 51.703 52.037 0.108 0.000 0.794 248 A CB -0.155 18.920 19.000 0.125 0.000 1.034 248 A HN 1.106 nan 8.150 nan 0.000 0.491 249 F N -1.310 118.742 119.950 0.170 0.000 2.626 249 F HA 0.774 5.318 4.527 0.028 0.000 0.311 249 F C -1.284 174.696 175.800 0.300 0.000 1.088 249 F CA -1.894 56.196 58.000 0.151 0.000 0.949 249 F CB 1.322 40.356 39.000 0.056 0.000 1.322 249 F HN 0.512 nan 8.300 nan 0.000 0.461 250 F N 3.181 123.368 119.950 0.395 0.000 2.529 250 F HA 0.822 5.366 4.527 0.027 0.000 0.320 250 F C -1.782 174.224 175.800 0.343 0.000 1.118 250 F CA -1.179 57.052 58.000 0.384 0.000 0.915 250 F CB 1.391 40.584 39.000 0.321 0.000 1.161 250 F HN 0.513 nan 8.300 nan 0.000 0.445 251 I N 7.184 127.417 120.570 -0.562 0.000 2.533 251 I HA 0.373 4.560 4.170 0.029 0.000 0.290 251 I C -1.063 174.579 176.117 -0.792 0.000 1.056 251 I CA -0.844 60.174 61.300 -0.469 0.000 1.057 251 I CB 2.061 39.920 38.000 -0.234 0.000 1.240 251 I HN 0.543 nan 8.210 nan 0.000 0.423 252 M N 5.172 124.460 119.600 -0.519 0.000 2.167 252 M HA 0.466 4.963 4.480 0.029 0.000 0.333 252 M C -1.305 174.876 176.300 -0.198 0.000 1.030 252 M CA -0.072 54.971 55.300 -0.428 0.000 0.963 252 M CB 1.298 33.485 32.600 -0.689 0.000 1.589 252 M HN 0.477 nan 8.290 nan 0.000 0.431 253 S N 4.039 119.663 115.700 -0.127 0.000 2.473 253 S HA 0.449 4.937 4.470 0.029 0.000 0.307 253 S C -0.802 173.843 174.600 0.075 0.000 1.094 253 S CA -0.698 57.484 58.200 -0.030 0.000 1.070 253 S CB 1.849 65.001 63.200 -0.079 0.000 1.019 253 S HN 0.681 nan 8.310 nan 0.000 0.480 254 E N 2.126 122.395 120.200 0.115 0.000 2.176 254 E HA 0.463 4.830 4.350 0.029 0.000 0.267 254 E C -0.129 176.561 176.600 0.150 0.000 0.893 254 E CA -0.747 55.737 56.400 0.140 0.000 0.761 254 E CB 1.117 30.874 29.700 0.094 0.000 1.133 254 E HN 0.771 nan 8.360 nan 0.000 0.409 255 G N 2.906 111.797 108.800 0.152 0.000 2.741 255 G HA2 0.074 4.051 3.960 0.029 0.000 0.301 255 G HA3 0.074 4.051 3.960 0.029 0.000 0.301 255 G C 0.556 175.342 174.900 -0.190 0.000 0.834 255 G CA -0.286 44.836 45.100 0.037 0.000 1.683 255 G HN 0.475 nan 8.290 nan 0.000 0.506 256 S N 1.782 117.368 115.700 -0.190 0.000 2.406 256 S HA -0.101 4.386 4.470 0.029 0.000 0.228 256 S C 2.059 176.242 174.600 -0.696 0.000 1.020 256 S CA 0.759 58.755 58.200 -0.340 0.000 0.965 256 S CB 0.076 63.098 63.200 -0.297 0.000 0.798 256 S HN 0.702 nan 8.310 nan 0.000 0.488 257 Q N 0.160 119.538 119.800 -0.704 0.000 2.360 257 Q HA 0.287 4.644 4.340 0.029 0.000 0.202 257 Q C 1.545 177.170 176.000 -0.624 0.000 0.915 257 Q CA -0.012 55.230 55.803 -0.936 0.000 0.943 257 Q CB -0.157 28.252 28.738 -0.548 0.000 1.064 257 Q HN 0.523 nan 8.270 nan 0.000 0.511 258 I N 1.145 121.440 120.570 -0.459 0.000 2.208 258 I HA -0.312 3.876 4.170 0.029 0.000 0.245 258 I C 2.051 177.977 176.117 -0.317 0.000 1.097 258 I CA 1.590 62.663 61.300 -0.378 0.000 1.363 258 I CB -0.205 37.593 38.000 -0.337 0.000 1.051 258 I HN 0.207 nan 8.210 nan 0.000 0.413 259 D N 0.265 120.512 120.400 -0.256 0.000 2.144 259 D HA -0.224 4.434 4.640 0.029 0.000 0.199 259 D C 1.943 178.361 176.300 0.196 0.000 0.984 259 D CA 1.436 55.417 54.000 -0.032 0.000 0.834 259 D CB -0.044 40.832 40.800 0.127 0.000 0.955 259 D HN 0.271 nan 8.370 nan 0.000 0.465 260 W N 0.862 122.124 121.300 -0.064 0.000 2.418 260 W HA 0.260 4.936 4.660 0.027 0.000 0.292 260 W C 2.533 178.945 176.519 -0.179 0.000 1.213 260 W CA 0.830 58.178 57.345 0.007 0.000 1.283 260 W CB -1.403 28.093 29.460 0.061 0.000 1.119 260 W HN 0.090 nan 8.180 nan 0.000 0.542 261 G N 0.729 109.278 108.800 -0.419 0.000 2.440 261 G HA2 -0.200 3.777 3.960 0.029 0.000 0.218 261 G HA3 -0.200 3.777 3.960 0.029 0.000 0.218 261 G C 1.897 176.721 174.900 -0.128 0.000 1.154 261 G CA 1.511 46.352 45.100 -0.432 0.000 0.767 261 G HN 0.373 nan 8.290 nan 0.000 0.552 262 G N -0.210 108.535 108.800 -0.092 0.000 2.421 262 G HA2 -0.225 3.752 3.960 0.029 0.000 0.216 262 G HA3 -0.225 3.752 3.960 0.029 0.000 0.216 262 G C 1.646 176.470 174.900 -0.126 0.000 1.171 262 G CA 1.081 46.162 45.100 -0.031 0.000 0.775 262 G HN 0.474 nan 8.290 nan 0.000 0.543 263 H N 0.778 119.870 119.070 0.035 0.000 2.387 263 H HA -0.016 4.558 4.556 0.030 0.000 0.299 263 H C 2.809 178.094 175.328 -0.072 0.000 1.099 263 H CA 1.298 57.357 56.048 0.018 0.000 1.315 263 H CB -0.272 29.531 29.762 0.068 0.000 1.380 263 H HN 0.398 nan 8.280 nan 0.000 0.513 264 A N 0.433 123.283 122.820 0.049 0.000 2.208 264 A HA -0.052 4.286 4.320 0.029 0.000 0.209 264 A C 0.540 177.995 177.584 -0.215 0.000 1.161 264 A CA 0.239 52.268 52.037 -0.014 0.000 0.782 264 A CB -0.036 19.033 19.000 0.115 0.000 0.816 264 A HN 0.433 nan 8.150 nan 0.000 0.477 265 N N -0.007 118.350 118.700 -0.573 0.000 2.725 265 N HA -0.155 4.602 4.740 0.029 0.000 0.251 265 N C -0.653 174.429 175.510 -0.713 0.000 1.031 265 N CA 1.096 53.311 53.050 -1.392 0.000 0.720 265 N CB -1.525 36.501 38.487 -0.767 0.000 0.930 265 N HN 0.631 nan 8.380 nan 0.000 0.543 266 N N -0.095 118.428 118.700 -0.295 0.000 2.558 266 N HA 0.534 5.291 4.740 0.029 0.000 0.242 266 N C 0.840 176.514 175.510 0.274 0.000 0.979 266 N CA 0.255 53.360 53.050 0.092 0.000 0.931 266 N CB 1.021 39.619 38.487 0.185 0.000 1.122 266 N HN 0.199 nan 8.380 nan 0.000 0.508 267 A N 2.736 125.789 122.820 0.390 0.000 1.877 267 A HA -0.172 4.165 4.320 0.029 0.000 0.216 267 A C 2.135 179.801 177.584 0.138 0.000 1.186 267 A CA 2.216 54.465 52.037 0.353 0.000 0.620 267 A CB -0.788 18.373 19.000 0.268 0.000 0.822 267 A HN 0.749 nan 8.150 nan 0.000 0.443 268 S N -1.683 114.088 115.700 0.118 0.000 2.382 268 S HA -0.219 4.268 4.470 0.029 0.000 0.228 268 S C 2.003 176.694 174.600 0.151 0.000 1.027 268 S CA 1.510 59.758 58.200 0.081 0.000 0.991 268 S CB -0.739 62.504 63.200 0.072 0.000 0.823 268 S HN 0.564 nan 8.310 nan 0.000 0.469 269 Y N 2.455 122.773 120.300 0.031 0.000 2.089 269 Y HA -0.015 4.552 4.550 0.028 0.000 0.282 269 Y C 2.245 178.148 175.900 0.005 0.000 1.139 269 Y CA 1.267 59.386 58.100 0.031 0.000 1.123 269 Y CB -1.135 37.357 38.460 0.053 0.000 0.980 269 Y HN 0.370 nan 8.280 nan 0.000 0.493 270 L N -0.344 120.875 121.223 -0.008 0.000 2.012 270 L HA -0.253 4.105 4.340 0.029 0.000 0.210 270 L C 2.425 179.197 176.870 -0.163 0.000 1.073 270 L CA 1.903 56.621 54.840 -0.203 0.000 0.748 270 L CB -0.527 41.397 42.059 -0.226 0.000 0.891 270 L HN 0.260 nan 8.230 nan 0.000 0.431 271 I N -0.435 120.071 120.570 -0.107 0.000 2.179 271 I HA -0.298 3.889 4.170 0.029 0.000 0.242 271 I C 2.747 178.873 176.117 0.014 0.000 1.088 271 I CA 1.471 62.727 61.300 -0.073 0.000 1.357 271 I CB -0.364 37.571 38.000 -0.108 0.000 1.051 271 I HN 0.451 nan 8.210 nan 0.000 0.409 272 S N 0.332 116.062 115.700 0.051 0.000 2.382 272 S HA -0.157 4.331 4.470 0.029 0.000 0.228 272 S C 1.815 176.460 174.600 0.076 0.000 1.027 272 S CA 0.880 59.129 58.200 0.081 0.000 0.991 272 S CB -0.362 62.902 63.200 0.108 0.000 0.823 272 S HN 0.391 nan 8.310 nan 0.000 0.469 273 E N 1.227 121.460 120.200 0.055 0.000 2.072 273 E HA 0.048 4.415 4.350 0.029 0.000 0.191 273 E C 2.035 178.649 176.600 0.023 0.000 0.985 273 E CA 0.866 57.277 56.400 0.018 0.000 0.801 273 E CB -0.415 29.232 29.700 -0.088 0.000 0.750 273 E HN 0.637 nan 8.360 nan 0.000 0.452 274 I N 1.431 122.000 120.570 -0.001 0.000 2.546 274 I HA -0.195 3.992 4.170 0.029 0.000 0.255 274 I C 1.499 177.710 176.117 0.157 0.000 1.163 274 I CA 0.627 61.969 61.300 0.071 0.000 1.457 274 I CB 0.085 38.095 38.000 0.018 0.000 1.092 274 I HN -0.047 nan 8.210 nan 0.000 0.434 275 N N 0.981 119.745 118.700 0.106 0.000 2.166 275 N HA -0.234 4.523 4.740 0.029 0.000 0.186 275 N C 1.469 177.017 175.510 0.064 0.000 1.019 275 N CA 1.667 54.771 53.050 0.090 0.000 0.856 275 N CB -0.443 38.091 38.487 0.078 0.000 0.993 275 N HN 0.451 nan 8.380 nan 0.000 0.426 276 D N -0.164 120.282 120.400 0.076 0.000 2.117 276 D HA -0.150 4.507 4.640 0.029 0.000 0.197 276 D C 1.797 178.134 176.300 0.062 0.000 0.987 276 D CA 0.678 54.713 54.000 0.059 0.000 0.829 276 D CB -0.227 40.620 40.800 0.078 0.000 0.961 276 D HN 0.149 nan 8.370 nan 0.000 0.460 277 F N 1.016 120.941 119.950 -0.041 0.000 2.126 277 F HA -0.141 4.404 4.527 0.030 0.000 0.299 277 F C 1.920 177.651 175.800 -0.115 0.000 1.096 277 F CA 1.996 59.958 58.000 -0.064 0.000 1.255 277 F CB -0.640 38.337 39.000 -0.038 0.000 0.997 277 F HN -0.034 nan 8.300 nan 0.000 0.479 278 D N -0.228 120.135 120.400 -0.061 0.000 2.178 278 D HA -0.197 4.460 4.640 0.029 0.000 0.201 278 D C 1.752 177.873 176.300 -0.299 0.000 0.980 278 D CA 1.594 55.432 54.000 -0.271 0.000 0.842 278 D CB -0.235 40.498 40.800 -0.110 0.000 0.948 278 D HN 0.246 nan 8.370 nan 0.000 0.472 279 D N -0.286 119.998 120.400 -0.195 0.000 2.123 279 D HA -0.128 4.529 4.640 0.029 0.000 0.196 279 D C 1.996 178.149 176.300 -0.246 0.000 0.992 279 D CA 1.373 55.261 54.000 -0.187 0.000 0.833 279 D CB -0.519 40.211 40.800 -0.117 0.000 0.954 279 D HN 0.320 nan 8.370 nan 0.000 0.455 280 A N 0.559 123.201 122.820 -0.296 0.000 1.933 280 A HA -0.130 4.207 4.320 0.029 0.000 0.218 280 A C 2.367 179.708 177.584 -0.406 0.000 1.175 280 A CA 0.790 52.623 52.037 -0.340 0.000 0.628 280 A CB -0.666 18.117 19.000 -0.362 0.000 0.814 280 A HN 0.210 nan 8.150 nan 0.000 0.444 281 I N -0.295 119.954 120.570 -0.536 0.000 2.163 281 I HA -0.239 3.948 4.170 0.029 0.000 0.243 281 I C 2.718 178.627 176.117 -0.347 0.000 1.085 281 I CA 1.224 62.243 61.300 -0.469 0.000 1.347 281 I CB -0.695 36.964 38.000 -0.568 0.000 1.044 281 I HN 0.402 nan 8.210 nan 0.000 0.408 282 G N 0.175 108.778 108.800 -0.329 0.000 2.440 282 G HA2 -0.241 3.736 3.960 0.029 0.000 0.218 282 G HA3 -0.241 3.736 3.960 0.029 0.000 0.218 282 G C 1.640 176.405 174.900 -0.225 0.000 1.154 282 G CA 1.437 46.372 45.100 -0.276 0.000 0.767 282 G HN 0.286 nan 8.290 nan 0.000 0.552 283 T N 1.710 116.138 114.554 -0.210 0.000 2.635 283 T HA -0.086 4.281 4.350 0.029 0.000 0.267 283 T C 2.810 177.428 174.700 -0.135 0.000 1.040 283 T CA 1.845 63.842 62.100 -0.171 0.000 1.156 283 T CB -0.457 68.294 68.868 -0.194 0.000 0.863 283 T HN 0.391 nan 8.240 nan 0.000 0.430 284 A N 0.995 123.719 122.820 -0.159 0.000 1.902 284 A HA 0.035 4.372 4.320 0.029 0.000 0.217 284 A C 2.343 179.902 177.584 -0.042 0.000 1.181 284 A CA 1.187 53.173 52.037 -0.084 0.000 0.623 284 A CB -0.817 18.116 19.000 -0.112 0.000 0.818 284 A HN 0.476 nan 8.150 nan 0.000 0.443 285 L N -0.863 120.256 121.223 -0.173 0.000 2.093 285 L HA -0.171 4.186 4.340 0.029 0.000 0.208 285 L C 3.115 179.841 176.870 -0.240 0.000 1.085 285 L CA 0.953 55.619 54.840 -0.290 0.000 0.755 285 L CB -0.605 41.153 42.059 -0.500 0.000 0.904 285 L HN 0.449 nan 8.230 nan 0.000 0.435 286 A N 0.138 122.851 122.820 -0.178 0.000 1.883 286 A HA -0.289 4.048 4.320 0.029 0.000 0.217 286 A C 2.182 179.720 177.584 -0.075 0.000 1.186 286 A CA 1.748 53.703 52.037 -0.136 0.000 0.624 286 A CB -0.879 18.054 19.000 -0.111 0.000 0.822 286 A HN 0.409 nan 8.150 nan 0.000 0.444 287 F N 1.010 120.886 119.950 -0.125 0.000 2.102 287 F HA -0.082 4.463 4.527 0.030 0.000 0.298 287 F C 2.508 178.288 175.800 -0.034 0.000 1.105 287 F CA 1.438 59.391 58.000 -0.078 0.000 1.239 287 F CB -0.513 38.443 39.000 -0.073 0.000 0.991 287 F HN 0.241 nan 8.300 nan 0.000 0.474 288 A N 0.319 123.121 122.820 -0.030 0.000 1.933 288 A HA -0.193 4.145 4.320 0.029 0.000 0.218 288 A C 2.256 179.798 177.584 -0.070 0.000 1.175 288 A CA 1.816 53.827 52.037 -0.044 0.000 0.628 288 A CB -0.702 18.394 19.000 0.160 0.000 0.814 288 A HN 0.482 nan 8.150 nan 0.000 0.444 289 K N -0.449 119.897 120.400 -0.091 0.000 2.097 289 K HA -0.154 4.184 4.320 0.029 0.000 0.206 289 K C 2.209 178.745 176.600 -0.106 0.000 1.049 289 K CA 1.599 57.857 56.287 -0.048 0.000 0.933 289 K CB -0.124 32.287 32.500 -0.149 0.000 0.717 289 K HN 0.536 nan 8.250 nan 0.000 0.442 290 K N 1.330 121.613 120.400 -0.195 0.000 2.031 290 K HA -0.188 4.149 4.320 0.029 0.000 0.205 290 K C 1.765 178.211 176.600 -0.256 0.000 1.049 290 K CA 1.949 58.113 56.287 -0.205 0.000 0.939 290 K CB -0.067 32.306 32.500 -0.210 0.000 0.717 290 K HN 0.007 nan 8.250 nan 0.000 0.438 291 D N -1.171 118.961 120.400 -0.446 0.000 2.097 291 D HA -0.120 4.538 4.640 0.029 0.000 0.195 291 D C 1.184 177.359 176.300 -0.209 0.000 0.989 291 D CA 2.395 56.137 54.000 -0.431 0.000 0.827 291 D CB -0.054 40.292 40.800 -0.756 0.000 0.966 291 D HN 0.496 nan 8.370 nan 0.000 0.456 292 G N -0.497 108.210 108.800 -0.156 0.000 2.212 292 G HA2 -0.293 3.684 3.960 0.029 0.000 0.266 292 G HA3 -0.293 3.684 3.960 0.029 0.000 0.266 292 G C 0.571 175.423 174.900 -0.079 0.000 0.978 292 G CA 0.598 45.646 45.100 -0.088 0.000 0.632 292 G HN 0.419 nan 8.290 nan 0.000 0.537 293 N N 0.509 119.161 118.700 -0.081 0.000 2.365 293 N HA 0.261 5.018 4.740 0.029 0.000 0.257 293 N C -0.479 174.997 175.510 -0.057 0.000 1.287 293 N CA 0.346 53.358 53.050 -0.063 0.000 0.882 293 N CB 1.141 39.600 38.487 -0.046 0.000 1.250 293 N HN 0.269 nan 8.380 nan 0.000 0.507 294 T N 1.141 115.673 114.554 -0.036 0.000 2.841 294 T HA 0.350 4.717 4.350 0.029 0.000 0.285 294 T C -0.663 174.052 174.700 0.025 0.000 0.991 294 T CA -0.476 61.627 62.100 0.006 0.000 0.966 294 T CB 2.002 70.952 68.868 0.138 0.000 0.962 294 T HN 0.001 nan 8.240 nan 0.000 0.438 295 L N 5.182 126.400 121.223 -0.008 0.000 2.276 295 L HA 0.695 5.052 4.340 0.029 0.000 0.286 295 L C -0.915 175.975 176.870 0.033 0.000 1.061 295 L CA -0.247 54.590 54.840 -0.006 0.000 0.807 295 L CB 0.826 42.849 42.059 -0.059 0.000 1.177 295 L HN 0.424 nan 8.230 nan 0.000 0.429 296 V N 7.047 127.022 119.914 0.102 0.000 2.384 296 V HA 0.473 4.611 4.120 0.029 0.000 0.287 296 V C 0.054 176.186 176.094 0.063 0.000 1.020 296 V CA -0.382 61.987 62.300 0.114 0.000 0.850 296 V CB 1.358 33.303 31.823 0.204 0.000 0.987 296 V HN 0.621 nan 8.190 nan 0.000 0.436 297 I N 5.106 125.640 120.570 -0.060 0.000 2.406 297 I HA 0.523 4.710 4.170 0.029 0.000 0.290 297 I C -0.677 175.393 176.117 -0.077 0.000 0.999 297 I CA -0.788 60.409 61.300 -0.172 0.000 1.124 297 I CB 2.124 39.925 38.000 -0.330 0.000 1.289 297 I HN 0.266 nan 8.210 nan 0.000 0.441 298 V N 5.129 125.002 119.914 -0.069 0.000 2.448 298 V HA 0.646 4.784 4.120 0.029 0.000 0.295 298 V C -0.055 176.132 176.094 0.155 0.000 1.025 298 V CA -0.190 62.150 62.300 0.067 0.000 0.859 298 V CB 1.744 33.580 31.823 0.020 0.000 0.988 298 V HN 0.861 nan 8.190 nan 0.000 0.431 299 T N 2.861 117.499 114.554 0.139 0.000 2.671 299 T HA 0.600 4.968 4.350 0.029 0.000 0.300 299 T C -0.909 173.857 174.700 0.110 0.000 1.238 299 T CA -0.242 61.921 62.100 0.106 0.000 1.020 299 T CB 2.134 70.966 68.868 -0.059 0.000 1.503 299 T HN 0.611 nan 8.240 nan 0.000 0.497 300 S N 0.771 116.540 115.700 0.115 0.000 2.600 300 S HA 0.376 4.863 4.470 0.029 0.000 0.300 300 S C 0.440 175.178 174.600 0.230 0.000 1.087 300 S CA -0.674 57.568 58.200 0.071 0.000 0.965 300 S CB 1.644 64.813 63.200 -0.051 0.000 1.089 300 S HN 0.880 nan 8.310 nan 0.000 0.496 301 D N 0.274 120.735 120.400 0.102 0.000 2.194 301 D HA 0.019 4.676 4.640 0.029 0.000 0.204 301 D C 0.455 176.779 176.300 0.040 0.000 0.964 301 D CA 1.311 55.365 54.000 0.090 0.000 0.846 301 D CB -0.203 40.633 40.800 0.060 0.000 0.962 301 D HN 0.817 nan 8.370 nan 0.000 0.490 302 H N -3.896 115.150 119.070 -0.039 0.000 2.868 302 H HA 0.459 5.033 4.556 0.030 0.000 0.278 302 H C -1.239 174.036 175.328 -0.087 0.000 1.454 302 H CA -1.092 54.914 56.048 -0.070 0.000 1.145 302 H CB 0.536 30.210 29.762 -0.147 0.000 1.808 302 H HN -0.134 nan 8.280 nan 0.000 0.500 303 E N 0.428 120.690 120.200 0.103 0.000 2.250 303 E HA 0.463 4.830 4.350 0.029 0.000 0.269 303 E C -0.822 175.895 176.600 0.194 0.000 1.018 303 E CA -0.234 56.207 56.400 0.069 0.000 0.873 303 E CB 1.885 31.637 29.700 0.087 0.000 1.134 303 E HN 0.773 nan 8.360 nan 0.000 0.403 304 T N -0.361 114.258 114.554 0.109 0.000 2.933 304 T HA 0.534 4.901 4.350 0.029 0.000 0.305 304 T C 0.538 175.330 174.700 0.154 0.000 1.092 304 T CA 0.432 62.609 62.100 0.129 0.000 1.008 304 T CB 1.193 70.090 68.868 0.049 0.000 1.102 304 T HN 0.595 nan 8.240 nan 0.000 0.469 305 G N 1.762 110.669 108.800 0.179 0.000 2.195 305 G HA2 0.088 4.065 3.960 0.029 0.000 0.246 305 G HA3 0.088 4.065 3.960 0.029 0.000 0.246 305 G C 1.352 176.485 174.900 0.388 0.000 0.984 305 G CA 0.756 46.043 45.100 0.313 0.000 0.633 305 G HN 2.470 nan 8.290 nan 0.000 0.525 306 G N -0.493 108.458 108.800 0.252 0.000 2.249 306 G HA2 -0.073 3.904 3.960 0.029 0.000 0.273 306 G HA3 -0.073 3.904 3.960 0.029 0.000 0.273 306 G C 0.399 175.364 174.900 0.107 0.000 1.036 306 G CA 0.512 45.709 45.100 0.163 0.000 0.824 306 G HN 1.958 nan 8.290 nan 0.000 0.504 307 F N 1.692 121.617 119.950 -0.042 0.000 2.623 307 F HA 0.415 4.960 4.527 0.029 0.000 0.386 307 F C 0.635 176.282 175.800 -0.255 0.000 1.068 307 F CA 1.354 59.137 58.000 -0.363 0.000 1.265 307 F CB 0.657 39.505 39.000 -0.254 0.000 1.026 307 F HN 0.094 nan 8.300 nan 0.000 0.568 308 T N 7.826 121.791 114.554 -0.983 0.000 2.971 308 T HA 0.337 4.704 4.350 0.029 0.000 0.304 308 T C -0.192 174.036 174.700 -0.788 0.000 1.038 308 T CA -0.683 61.025 62.100 -0.653 0.000 1.007 308 T CB 1.209 69.856 68.868 -0.368 0.000 1.055 308 T HN 0.501 nan 8.240 nan 0.000 0.451 309 L N 2.789 123.684 121.223 -0.546 0.000 2.480 309 L HA 0.469 4.826 4.340 0.029 0.000 0.243 309 L C 1.119 177.785 176.870 -0.340 0.000 1.315 309 L CA -0.506 54.083 54.840 -0.418 0.000 1.231 309 L CB -0.621 41.262 42.059 -0.292 0.000 1.444 309 L HN 0.709 nan 8.230 nan 0.000 0.409 310 A N 1.023 123.648 122.820 -0.326 0.000 2.346 310 A HA 0.680 5.017 4.320 0.029 0.000 0.252 310 A C 0.684 178.119 177.584 -0.249 0.000 1.089 310 A CA -0.111 51.766 52.037 -0.267 0.000 0.797 310 A CB 0.478 19.350 19.000 -0.212 0.000 1.047 310 A HN 0.538 nan 8.150 nan 0.000 0.494 311 A N 0.608 123.267 122.820 -0.267 0.000 2.445 311 A HA 0.414 4.751 4.320 0.029 0.000 0.242 311 A C 0.665 178.187 177.584 -0.104 0.000 1.075 311 A CA -0.037 51.870 52.037 -0.217 0.000 0.777 311 A CB -0.071 18.797 19.000 -0.221 0.000 1.013 311 A HN 0.897 nan 8.150 nan 0.000 0.493 312 K N 0.810 121.170 120.400 -0.067 0.000 2.489 312 K HA 0.069 4.407 4.320 0.029 0.000 0.278 312 K C -0.642 175.907 176.600 -0.085 0.000 1.000 312 K CA 0.348 56.601 56.287 -0.057 0.000 1.012 312 K CB 0.214 32.694 32.500 -0.033 0.000 0.903 312 K HN 0.459 nan 8.250 nan 0.000 0.485 313 K N 2.963 123.300 120.400 -0.106 0.000 2.183 313 K HA 0.322 4.659 4.320 0.029 0.000 0.274 313 K C -0.753 175.696 176.600 -0.253 0.000 1.009 313 K CA -0.584 55.603 56.287 -0.166 0.000 0.888 313 K CB 1.276 33.716 32.500 -0.101 0.000 1.078 313 K HN 0.551 nan 8.250 nan 0.000 0.459 314 N N 1.501 119.889 118.700 -0.521 0.000 2.402 314 N HA 0.452 5.210 4.740 0.029 0.000 0.294 314 N C -1.111 174.164 175.510 -0.391 0.000 1.203 314 N CA -0.802 51.922 53.050 -0.544 0.000 0.838 314 N CB 1.330 39.310 38.487 -0.845 0.000 1.306 314 N HN 0.292 nan 8.380 nan 0.000 0.510 315 K N 0.917 121.260 120.400 -0.094 0.000 2.270 315 K HA 0.527 4.864 4.320 0.029 0.000 0.255 315 K C 0.031 176.757 176.600 0.210 0.000 0.936 315 K CA -0.658 55.670 56.287 0.069 0.000 0.809 315 K CB 2.474 34.997 32.500 0.038 0.000 1.131 315 K HN 0.321 nan 8.250 nan 0.000 0.427 316 R N 0.814 121.459 120.500 0.242 0.000 2.696 316 R HA 0.186 4.543 4.340 0.029 0.000 0.218 316 R C 0.272 176.626 176.300 0.091 0.000 1.202 316 R CA -0.539 55.653 56.100 0.155 0.000 1.043 316 R CB 0.248 30.609 30.300 0.101 0.000 1.292 316 R HN 0.488 nan 8.270 nan 0.000 0.521 317 E N 0.837 121.072 120.200 0.059 0.000 3.191 317 E HA 0.108 4.475 4.350 0.029 0.000 0.192 317 E C -1.382 175.237 176.600 0.031 0.000 0.972 317 E CA 0.032 56.458 56.400 0.043 0.000 1.266 317 E CB 0.515 30.236 29.700 0.035 0.000 1.076 317 E HN 0.532 nan 8.360 nan 0.000 0.462 318 D N -0.598 119.821 120.400 0.032 0.000 3.118 318 D HA 0.326 4.984 4.640 0.029 0.000 0.286 318 D C 0.402 176.717 176.300 0.026 0.000 1.255 318 D CA -0.581 53.433 54.000 0.023 0.000 0.748 318 D CB 0.199 41.007 40.800 0.013 0.000 1.332 318 D HN 0.126 nan 8.370 nan 0.000 0.575 319 G N 0.478 109.299 108.800 0.035 0.000 3.035 319 G HA2 -0.205 3.773 3.960 0.029 0.000 0.214 319 G HA3 -0.205 3.773 3.960 0.029 0.000 0.214 319 G C 0.764 175.705 174.900 0.068 0.000 1.063 319 G CA -0.100 45.025 45.100 0.042 0.000 1.109 319 G HN 0.209 nan 8.290 nan 0.000 0.563 320 S N -0.108 115.633 115.700 0.068 0.000 2.426 320 S HA -0.109 4.378 4.470 0.029 0.000 0.220 320 S C 1.224 175.907 174.600 0.137 0.000 1.040 320 S CA 1.619 59.873 58.200 0.090 0.000 1.094 320 S CB -0.114 63.120 63.200 0.057 0.000 1.072 320 S HN 0.794 nan 8.310 nan 0.000 0.415 321 E N 1.120 121.375 120.200 0.092 0.000 2.299 321 E HA 0.249 4.616 4.350 0.029 0.000 0.272 321 E C -0.859 175.828 176.600 0.145 0.000 1.043 321 E CA -0.187 56.251 56.400 0.064 0.000 0.895 321 E CB 0.266 29.980 29.700 0.023 0.000 1.011 321 E HN 0.443 nan 8.360 nan 0.000 0.432 322 Y N 0.201 120.515 120.300 0.023 0.000 2.638 322 Y HA 0.632 5.199 4.550 0.029 0.000 0.339 322 Y C -0.858 175.067 175.900 0.042 0.000 1.084 322 Y CA -1.310 56.804 58.100 0.024 0.000 1.068 322 Y CB 1.069 39.536 38.460 0.012 0.000 1.294 322 Y HN 0.161 nan 8.280 nan 0.000 0.480 323 S N 1.204 117.003 115.700 0.165 0.000 2.525 323 S HA 0.290 4.777 4.470 0.029 0.000 0.290 323 S C -1.468 173.251 174.600 0.198 0.000 1.152 323 S CA -0.583 57.691 58.200 0.123 0.000 1.072 323 S CB 0.964 64.328 63.200 0.273 0.000 1.027 323 S HN 0.658 nan 8.310 nan 0.000 0.500 324 D N 1.158 121.638 120.400 0.133 0.000 2.461 324 D HA 0.257 4.914 4.640 0.029 0.000 0.240 324 D C -0.232 176.209 176.300 0.236 0.000 1.094 324 D CA -0.554 53.550 54.000 0.173 0.000 0.868 324 D CB 0.229 41.077 40.800 0.080 0.000 1.062 324 D HN 0.408 nan 8.370 nan 0.000 0.530 325 Y N 1.449 121.755 120.300 0.011 0.000 2.639 325 Y HA -0.110 4.457 4.550 0.029 0.000 0.297 325 Y C 2.523 178.414 175.900 -0.015 0.000 1.151 325 Y CA 1.221 59.315 58.100 -0.011 0.000 1.335 325 Y CB -0.665 37.793 38.460 -0.003 0.000 0.994 325 Y HN 0.465 nan 8.280 nan 0.000 0.548 326 T N -2.838 111.801 114.554 0.142 0.000 2.915 326 T HA -0.057 4.310 4.350 0.029 0.000 0.269 326 T C 0.560 175.276 174.700 0.027 0.000 1.071 326 T CA 0.781 62.926 62.100 0.076 0.000 1.132 326 T CB 0.030 68.939 68.868 0.068 0.000 0.878 326 T HN 0.258 nan 8.240 nan 0.000 0.479 327 E N -0.232 119.974 120.200 0.010 0.000 2.336 327 E HA 0.642 5.009 4.350 0.029 0.000 0.267 327 E C -1.160 175.401 176.600 -0.066 0.000 0.906 327 E CA -0.968 55.418 56.400 -0.022 0.000 0.781 327 E CB 2.370 32.075 29.700 0.009 0.000 1.261 327 E HN 0.224 nan 8.360 nan 0.000 0.436 328 I N 0.982 121.507 120.570 -0.076 0.000 2.385 328 I HA 0.383 4.570 4.170 0.029 0.000 0.294 328 I C 0.296 176.428 176.117 0.024 0.000 0.988 328 I CA -0.240 61.012 61.300 -0.080 0.000 1.265 328 I CB 1.460 39.389 38.000 -0.119 0.000 1.388 328 I HN 0.509 nan 8.210 nan 0.000 0.480 329 G N 6.545 115.318 108.800 -0.044 0.000 2.938 329 G HA2 0.537 4.514 3.960 0.029 0.000 0.308 329 G HA3 0.537 4.514 3.960 0.029 0.000 0.308 329 G C -2.884 171.946 174.900 -0.117 0.000 1.422 329 G CA -1.240 43.838 45.100 -0.036 0.000 1.071 329 G HN 0.258 nan 8.290 nan 0.000 0.530 330 P HA 0.213 nan 4.420 nan 0.000 0.265 330 P C 0.362 177.462 177.300 -0.333 0.000 1.193 330 P CA 0.275 63.158 63.100 -0.362 0.000 0.765 330 P CB 1.093 32.639 31.700 -0.257 0.000 0.823 331 T N -0.343 113.894 114.554 -0.528 0.000 2.865 331 T HA 0.787 5.154 4.350 0.029 0.000 0.294 331 T C -0.994 173.393 174.700 -0.523 0.000 1.119 331 T CA -0.685 61.225 62.100 -0.317 0.000 1.007 331 T CB 1.019 69.792 68.868 -0.158 0.000 1.225 331 T HN 0.067 nan 8.240 nan 0.000 0.515 332 F N 0.047 119.994 119.950 -0.005 0.000 2.603 332 F HA 0.616 5.160 4.527 0.029 0.000 0.317 332 F C 1.182 176.997 175.800 0.024 0.000 1.066 332 F CA -0.871 57.153 58.000 0.039 0.000 0.941 332 F CB 2.703 41.755 39.000 0.087 0.000 1.291 332 F HN 0.798 nan 8.300 nan 0.000 0.472 333 S N -1.588 114.249 115.700 0.228 0.000 2.632 333 S HA 0.285 4.772 4.470 0.029 0.000 0.237 333 S C 0.058 174.733 174.600 0.126 0.000 1.037 333 S CA 0.033 58.313 58.200 0.134 0.000 1.009 333 S CB 0.543 63.790 63.200 0.078 0.000 0.974 333 S HN 0.719 nan 8.310 nan 0.000 0.544 334 T N -0.611 114.039 114.554 0.160 0.000 2.853 334 T HA 0.588 4.955 4.350 0.029 0.000 0.311 334 T C 0.499 175.264 174.700 0.109 0.000 1.307 334 T CA 0.124 62.293 62.100 0.115 0.000 1.019 334 T CB 1.293 70.223 68.868 0.102 0.000 1.264 334 T HN 0.147 nan 8.240 nan 0.000 0.497 335 G N 0.521 109.371 108.800 0.084 0.000 3.042 335 G HA2 0.509 4.486 3.960 0.029 0.000 0.212 335 G HA3 0.509 4.486 3.960 0.029 0.000 0.212 335 G C 0.622 175.637 174.900 0.192 0.000 1.166 335 G CA 0.368 45.526 45.100 0.097 0.000 0.767 335 G HN 0.964 nan 8.290 nan 0.000 0.546 336 G N -1.190 107.691 108.800 0.135 0.000 3.075 336 G HA2 0.542 4.519 3.960 0.029 0.000 0.253 336 G HA3 0.542 4.519 3.960 0.029 0.000 0.253 336 G C -0.910 174.071 174.900 0.136 0.000 1.353 336 G CA -0.944 44.235 45.100 0.132 0.000 1.051 336 G HN 0.360 nan 8.290 nan 0.000 0.553 337 H N -0.962 118.133 119.070 0.040 0.000 2.603 337 H HA 0.469 5.041 4.556 0.027 0.000 0.370 337 H C 0.469 175.815 175.328 0.030 0.000 1.225 337 H CA 0.098 56.143 56.048 -0.004 0.000 1.410 337 H CB 1.242 30.881 29.762 -0.205 0.000 1.495 337 H HN 0.558 nan 8.280 nan 0.000 0.602 338 S N -0.174 115.647 115.700 0.201 0.000 2.632 338 S HA 0.596 5.084 4.470 0.029 0.000 0.289 338 S C 0.059 174.725 174.600 0.110 0.000 1.115 338 S CA -0.584 57.692 58.200 0.127 0.000 0.889 338 S CB 1.921 65.186 63.200 0.108 0.000 1.116 338 S HN 0.743 nan 8.310 nan 0.000 0.486 339 A N 0.828 123.695 122.820 0.077 0.000 2.507 339 A HA 0.469 4.807 4.320 0.029 0.000 0.270 339 A C 0.873 178.487 177.584 0.050 0.000 1.318 339 A CA -0.094 51.981 52.037 0.063 0.000 0.924 339 A CB -0.920 18.107 19.000 0.046 0.000 1.061 339 A HN 0.904 nan 8.150 nan 0.000 0.516 340 T N 0.692 115.277 114.554 0.052 0.000 2.932 340 T HA 0.342 4.709 4.350 0.029 0.000 0.312 340 T C 0.458 175.174 174.700 0.026 0.000 1.071 340 T CA -0.142 61.979 62.100 0.034 0.000 1.128 340 T CB -0.203 68.686 68.868 0.034 0.000 0.984 340 T HN 0.322 nan 8.240 nan 0.000 0.549 341 L N 3.910 125.137 121.223 0.006 0.000 2.492 341 L HA 0.233 4.590 4.340 0.029 0.000 0.280 341 L C 0.359 177.219 176.870 -0.016 0.000 1.240 341 L CA -0.346 54.486 54.840 -0.014 0.000 0.831 341 L CB 0.092 42.128 42.059 -0.039 0.000 1.100 341 L HN 0.519 nan 8.230 nan 0.000 0.505 342 I N 1.900 122.453 120.570 -0.029 0.000 2.498 342 I HA 0.364 4.552 4.170 0.029 0.000 0.290 342 I C -2.301 173.766 176.117 -0.084 0.000 1.032 342 I CA -2.447 58.840 61.300 -0.022 0.000 1.073 342 I CB 1.717 39.735 38.000 0.030 0.000 1.251 342 I HN 0.221 nan 8.210 nan 0.000 0.426 343 P HA 0.183 nan 4.420 nan 0.000 0.271 343 P C -0.629 176.465 177.300 -0.343 0.000 1.216 343 P CA -0.123 62.795 63.100 -0.303 0.000 0.776 343 P CB 0.782 32.269 31.700 -0.355 0.000 0.881 344 V N 4.205 123.841 119.914 -0.463 0.000 2.495 344 V HA 0.455 4.593 4.120 0.029 0.000 0.298 344 V C -0.367 175.389 176.094 -0.563 0.000 1.031 344 V CA -0.330 61.782 62.300 -0.312 0.000 0.871 344 V CB 0.873 32.660 31.823 -0.060 0.000 0.988 344 V HN 0.344 nan 8.190 nan 0.000 0.432 345 F N 2.569 122.369 119.950 -0.250 0.000 2.495 345 F HA 0.860 5.404 4.527 0.028 0.000 0.327 345 F C 0.360 175.866 175.800 -0.490 0.000 1.103 345 F CA -0.597 57.087 58.000 -0.525 0.000 0.949 345 F CB 2.091 40.329 39.000 -1.270 0.000 1.142 345 F HN 0.580 nan 8.300 nan 0.000 0.457 346 A N 2.903 125.729 122.820 0.010 0.000 2.455 346 A HA 0.721 5.058 4.320 0.029 0.000 0.300 346 A C -2.345 175.512 177.584 0.455 0.000 1.040 346 A CA -0.656 51.449 52.037 0.113 0.000 0.697 346 A CB 1.245 20.183 19.000 -0.103 0.000 1.265 346 A HN 0.772 nan 8.150 nan 0.000 0.407 347 Y N 1.357 121.843 120.300 0.311 0.000 2.477 347 Y HA 0.630 5.197 4.550 0.028 0.000 0.347 347 Y C 0.326 176.267 175.900 0.068 0.000 0.981 347 Y CA 0.657 58.871 58.100 0.191 0.000 1.033 347 Y CB 1.913 40.419 38.460 0.078 0.000 1.245 347 Y HN 2.137 nan 8.280 nan 0.000 0.455 348 G N 4.122 112.454 108.800 -0.781 0.000 2.498 348 G HA2 -0.089 3.888 3.960 0.029 0.000 0.651 348 G HA3 -0.089 3.888 3.960 0.029 0.000 0.651 348 G C -3.222 171.523 174.900 -0.258 0.000 1.284 348 G CA -1.167 43.629 45.100 -0.506 0.000 0.950 348 G HN 0.539 nan 8.290 nan 0.000 0.511 349 P HA 0.368 nan 4.420 nan 0.000 0.263 349 P C 1.038 178.304 177.300 -0.058 0.000 1.195 349 P CA 2.225 65.260 63.100 -0.108 0.000 0.762 349 P CB 0.648 32.292 31.700 -0.094 0.000 0.799 350 G N 2.816 111.599 108.800 -0.028 0.000 2.179 350 G HA2 -0.318 3.659 3.960 0.029 0.000 0.260 350 G HA3 -0.318 3.659 3.960 0.029 0.000 0.260 350 G C 1.267 176.259 174.900 0.154 0.000 0.977 350 G CA 0.556 45.676 45.100 0.034 0.000 0.641 350 G HN 0.573 nan 8.290 nan 0.000 0.533 351 S N -0.064 115.698 115.700 0.104 0.000 2.419 351 S HA -0.051 4.436 4.470 0.029 0.000 0.233 351 S C 1.639 176.395 174.600 0.260 0.000 1.016 351 S CA 1.730 60.042 58.200 0.187 0.000 0.974 351 S CB -0.213 63.023 63.200 0.060 0.000 0.786 351 S HN 0.624 nan 8.310 nan 0.000 0.492 352 E N 0.836 121.115 120.200 0.132 0.000 2.338 352 E HA -0.077 4.291 4.350 0.029 0.000 0.197 352 E C 1.793 178.424 176.600 0.051 0.000 1.007 352 E CA 0.798 57.252 56.400 0.090 0.000 0.849 352 E CB -0.119 29.602 29.700 0.034 0.000 0.774 352 E HN 0.557 nan 8.360 nan 0.000 0.506 353 E N -0.225 119.980 120.200 0.008 0.000 2.409 353 E HA -0.121 4.246 4.350 0.029 0.000 0.198 353 E C 0.409 176.753 176.600 -0.427 0.000 1.024 353 E CA 0.755 57.004 56.400 -0.251 0.000 0.861 353 E CB 0.004 29.452 29.700 -0.421 0.000 0.788 353 E HN 0.236 nan 8.360 nan 0.000 0.521 354 F N -0.039 119.894 119.950 -0.028 0.000 2.664 354 F HA 0.244 4.788 4.527 0.028 0.000 0.303 354 F C 1.007 176.916 175.800 0.183 0.000 1.092 354 F CA -0.435 57.588 58.000 0.039 0.000 1.305 354 F CB -0.147 38.899 39.000 0.077 0.000 1.054 354 F HN -0.017 nan 8.300 nan 0.000 0.565 355 I N -2.033 118.668 120.570 0.218 0.000 3.468 355 I HA 0.815 5.002 4.170 0.029 0.000 0.299 355 I C 1.125 177.386 176.117 0.240 0.000 1.141 355 I CA -0.300 61.117 61.300 0.196 0.000 0.950 355 I CB -0.070 37.997 38.000 0.112 0.000 1.522 355 I HN 0.215 nan 8.210 nan 0.000 0.699 356 G N 1.543 110.437 108.800 0.156 0.000 2.698 356 G HA2 -0.176 3.801 3.960 0.029 0.000 0.233 356 G HA3 -0.176 3.801 3.960 0.029 0.000 0.233 356 G C -0.784 174.213 174.900 0.162 0.000 1.352 356 G CA -0.065 45.125 45.100 0.150 0.000 0.879 356 G HN 0.861 nan 8.290 nan 0.000 0.567 357 I N 1.051 121.708 120.570 0.144 0.000 2.465 357 I HA 0.674 4.861 4.170 0.029 0.000 0.291 357 I C -0.012 176.185 176.117 0.132 0.000 1.014 357 I CA -0.789 60.513 61.300 0.003 0.000 1.093 357 I CB 1.751 39.745 38.000 -0.010 0.000 1.267 357 I HN 0.775 nan 8.210 nan 0.000 0.431 358 Y N 2.755 123.075 120.300 0.034 0.000 2.705 358 Y HA 0.530 5.097 4.550 0.028 0.000 0.332 358 Y C -0.730 175.212 175.900 0.069 0.000 1.221 358 Y CA -1.437 56.689 58.100 0.043 0.000 1.059 358 Y CB 0.553 39.037 38.460 0.040 0.000 1.298 358 Y HN 0.296 nan 8.280 nan 0.000 0.459 359 E N 1.783 122.135 120.200 0.253 0.000 2.383 359 E HA 0.015 4.382 4.350 0.029 0.000 0.264 359 E C 0.536 177.305 176.600 0.282 0.000 1.050 359 E CA 0.166 56.676 56.400 0.183 0.000 0.896 359 E CB 0.768 30.556 29.700 0.148 0.000 0.982 359 E HN 0.843 nan 8.360 nan 0.000 0.424 360 N N 3.131 121.962 118.700 0.219 0.000 2.137 360 N HA -0.279 4.479 4.740 0.029 0.000 0.190 360 N C 0.864 176.635 175.510 0.436 0.000 1.017 360 N CA 1.719 54.978 53.050 0.349 0.000 0.859 360 N CB -0.636 37.970 38.487 0.198 0.000 1.002 360 N HN 0.536 nan 8.380 nan 0.000 0.428 361 N N 0.482 119.352 118.700 0.283 0.000 2.520 361 N HA -0.136 4.621 4.740 0.029 0.000 0.185 361 N C 0.587 176.358 175.510 0.435 0.000 1.068 361 N CA 0.724 53.947 53.050 0.288 0.000 0.911 361 N CB -0.142 38.439 38.487 0.157 0.000 0.961 361 N HN 0.255 nan 8.380 nan 0.000 0.446 362 E N 0.816 121.276 120.200 0.434 0.000 2.347 362 E HA 0.016 4.384 4.350 0.029 0.000 0.196 362 E C 1.923 178.732 176.600 0.348 0.000 1.008 362 E CA -0.071 56.566 56.400 0.395 0.000 0.852 362 E CB -0.054 29.769 29.700 0.205 0.000 0.783 362 E HN 0.397 nan 8.360 nan 0.000 0.505 363 I N 0.667 121.525 120.570 0.481 0.000 2.194 363 I HA -0.279 3.908 4.170 0.029 0.000 0.246 363 I C 2.248 178.603 176.117 0.398 0.000 1.093 363 I CA 1.089 62.669 61.300 0.468 0.000 1.355 363 I CB -0.998 37.273 38.000 0.452 0.000 1.046 363 I HN 0.079 nan 8.210 nan 0.000 0.413 364 F N 1.982 122.067 119.950 0.225 0.000 2.069 364 F HA -0.279 4.268 4.527 0.032 0.000 0.298 364 F C 2.887 178.661 175.800 -0.044 0.000 1.113 364 F CA 1.945 59.979 58.000 0.058 0.000 1.214 364 F CB -0.503 38.442 39.000 -0.092 0.000 0.978 364 F HN 0.169 nan 8.300 nan 0.000 0.474 365 H N 0.341 119.592 119.070 0.300 0.000 2.389 365 H HA -0.094 4.479 4.556 0.028 0.000 0.299 365 H C 2.115 177.390 175.328 -0.088 0.000 1.081 365 H CA 1.655 57.764 56.048 0.102 0.000 1.345 365 H CB -0.349 29.500 29.762 0.144 0.000 1.393 365 H HN 0.373 nan 8.280 nan 0.000 0.520 366 K N 0.472 120.851 120.400 -0.035 0.000 2.097 366 K HA -0.059 4.278 4.320 0.029 0.000 0.205 366 K C 2.311 178.806 176.600 -0.174 0.000 1.050 366 K CA 0.843 56.949 56.287 -0.302 0.000 0.938 366 K CB 0.070 32.097 32.500 -0.789 0.000 0.718 366 K HN 0.167 nan 8.250 nan 0.000 0.442 367 I N 1.146 121.727 120.570 0.018 0.000 2.179 367 I HA -0.294 3.894 4.170 0.029 0.000 0.242 367 I C 2.156 178.145 176.117 -0.214 0.000 1.088 367 I CA 1.237 62.548 61.300 0.019 0.000 1.357 367 I CB -0.231 37.804 38.000 0.059 0.000 1.051 367 I HN 0.133 nan 8.210 nan 0.000 0.409 368 L N 0.558 121.627 121.223 -0.256 0.000 2.083 368 L HA -0.245 4.113 4.340 0.029 0.000 0.209 368 L C 2.631 179.397 176.870 -0.173 0.000 1.083 368 L CA 1.437 56.140 54.840 -0.230 0.000 0.752 368 L CB -0.631 41.279 42.059 -0.249 0.000 0.899 368 L HN 0.268 nan 8.230 nan 0.000 0.433 369 K N 0.457 120.771 120.400 -0.143 0.000 2.026 369 K HA -0.181 4.156 4.320 0.029 0.000 0.208 369 K C 2.024 178.536 176.600 -0.147 0.000 1.048 369 K CA 2.036 58.249 56.287 -0.123 0.000 0.929 369 K CB -0.035 32.389 32.500 -0.128 0.000 0.713 369 K HN 0.297 nan 8.250 nan 0.000 0.439 370 V N -0.814 118.998 119.914 -0.170 0.000 2.591 370 V HA -0.115 4.022 4.120 0.029 0.000 0.249 370 V C 2.151 178.103 176.094 -0.237 0.000 1.053 370 V CA 1.915 64.121 62.300 -0.156 0.000 1.068 370 V CB -0.982 30.796 31.823 -0.076 0.000 0.689 370 V HN 0.506 nan 8.190 nan 0.000 0.462 371 T N -2.854 111.453 114.554 -0.412 0.000 2.985 371 T HA 0.022 4.390 4.350 0.029 0.000 0.266 371 T C 1.232 175.666 174.700 -0.445 0.000 1.076 371 T CA 0.888 62.574 62.100 -0.690 0.000 1.135 371 T CB -0.470 67.359 68.868 -1.733 0.000 0.890 371 T HN 0.606 nan 8.240 nan 0.000 0.480 372 K N -0.483 119.763 120.400 -0.257 0.000 3.281 372 K HA -0.109 4.229 4.320 0.029 0.000 0.295 372 K C -0.889 175.761 176.600 0.084 0.000 1.233 372 K CA 0.490 56.736 56.287 -0.068 0.000 0.866 372 K CB -1.744 30.737 32.500 -0.031 0.000 1.265 372 K HN 0.462 nan 8.250 nan 0.000 0.482 373 W N 2.245 123.522 121.300 -0.038 0.000 2.308 373 W HA 0.157 4.833 4.660 0.028 0.000 0.324 373 W C 0.791 177.286 176.519 -0.040 0.000 1.387 373 W CA -0.261 57.060 57.345 -0.040 0.000 1.250 373 W CB -0.477 28.946 29.460 -0.062 0.000 1.257 373 W HN 0.114 nan 8.180 nan 0.000 0.554 374 N N 1.806 120.624 118.700 0.196 0.000 2.485 374 N HA 0.444 5.201 4.740 0.029 0.000 0.280 374 N C -0.174 175.390 175.510 0.090 0.000 1.205 374 N CA -0.825 52.293 53.050 0.113 0.000 0.959 374 N CB 1.649 40.188 38.487 0.085 0.000 1.206 374 N HN 0.327 nan 8.380 nan 0.000 0.545 375 Q N 0.000 119.848 119.800 0.080 0.000 2.315 375 Q HA 0.000 4.357 4.340 0.029 0.000 0.214 375 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 375 Q CB 0.000 28.792 28.738 0.091 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481