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 3eia_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NMSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAM AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVM FGSNVTIAVQ DPSYPAYVDS SVIMGQTGQF DATA SEQUENCE NTDVQKYGNI EYMRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAMYMSDDN PRSIFEIPGA EEVAMETASF DATA SEQUENCE SQYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAMHKVIGFY KENTNIIIDT FTSLGYDVYG GKNAPYVWVH DATA SEQUENCE FPNQSSWDVF AEILEKTHVV TTPGSGFGPG GEGFVRVSAF GHRENILEAC DATA SEQUENCE RRFKQLYKHH HH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.645 176.600 0.075 0.000 1.382 19 E CA 0.000 56.436 56.400 0.060 0.000 0.976 19 E CB 0.000 29.720 29.700 0.033 0.000 0.812 20 Y N 3.992 124.292 120.300 0.000 0.000 2.411 20 Y HA 0.327 4.879 4.550 0.004 0.000 0.333 20 Y C -0.614 175.286 175.900 0.000 0.000 1.186 20 Y CA 0.670 58.770 58.100 0.000 0.000 1.381 20 Y CB 0.696 39.157 38.460 0.001 0.000 1.273 20 Y HN 0.328 nan 8.280 nan 0.000 0.546 21 K N 3.876 123.870 120.400 -0.678 0.000 2.422 21 K HA 0.279 4.602 4.320 0.004 0.000 0.251 21 K C -0.378 175.776 176.600 -0.743 0.000 0.933 21 K CA -0.903 55.126 56.287 -0.429 0.000 0.798 21 K CB 1.716 34.063 32.500 -0.254 0.000 1.238 21 K HN 0.799 nan 8.250 nan 0.000 0.428 22 T N -0.846 113.568 114.554 -0.234 0.000 2.680 22 T HA 0.081 4.434 4.350 0.004 0.000 0.314 22 T C 0.613 175.238 174.700 -0.125 0.000 1.045 22 T CA -0.064 61.986 62.100 -0.084 0.000 1.025 22 T CB 0.447 69.357 68.868 0.070 0.000 1.000 22 T HN 0.533 nan 8.240 nan 0.000 0.535 23 K N 0.238 120.605 120.400 -0.054 0.000 2.437 23 K HA 0.325 4.647 4.320 0.004 0.000 0.205 23 K C -0.448 176.142 176.600 -0.017 0.000 1.026 23 K CA -0.288 55.973 56.287 -0.043 0.000 1.153 23 K CB 0.422 32.906 32.500 -0.027 0.000 0.863 23 K HN 0.344 nan 8.250 nan 0.000 0.502 24 V N 1.957 121.867 119.914 -0.007 0.000 2.461 24 V HA 0.058 4.180 4.120 0.004 0.000 0.275 24 V C 0.321 176.411 176.094 -0.006 0.000 1.047 24 V CA -0.487 61.813 62.300 0.000 0.000 0.955 24 V CB 1.350 33.179 31.823 0.011 0.000 0.988 24 V HN 0.185 nan 8.190 nan 0.000 0.471 25 S N 5.103 120.800 115.700 -0.005 0.000 2.531 25 S HA 0.220 4.693 4.470 0.004 0.000 0.279 25 S C 0.472 175.071 174.600 -0.001 0.000 1.305 25 S CA -0.392 57.805 58.200 -0.005 0.000 1.058 25 S CB 0.143 63.341 63.200 -0.003 0.000 0.899 25 S HN 0.730 nan 8.310 nan 0.000 0.493 26 R N 2.723 123.222 120.500 -0.002 0.000 2.566 26 R HA -0.103 4.239 4.340 0.004 0.000 0.273 26 R C 0.269 176.571 176.300 0.003 0.000 0.981 26 R CA -0.096 56.004 56.100 0.000 0.000 1.091 26 R CB 0.179 30.478 30.300 -0.001 0.000 0.924 26 R HN 0.580 nan 8.270 nan 0.000 0.411 27 N N 2.089 120.791 118.700 0.003 0.000 2.365 27 N HA -0.110 4.632 4.740 0.004 0.000 0.265 27 N C 0.701 176.215 175.510 0.007 0.000 1.288 27 N CA 0.877 53.930 53.050 0.004 0.000 0.869 27 N CB 0.876 39.364 38.487 0.002 0.000 1.071 27 N HN 0.657 nan 8.380 nan 0.000 0.480 28 S N 3.187 118.893 115.700 0.010 0.000 2.474 28 S HA -0.075 4.398 4.470 0.004 0.000 0.235 28 S C 1.235 175.848 174.600 0.021 0.000 0.997 28 S CA 0.416 58.626 58.200 0.016 0.000 0.949 28 S CB -0.058 63.153 63.200 0.018 0.000 0.766 28 S HN 0.583 nan 8.310 nan 0.000 0.517 29 N N 1.794 120.502 118.700 0.013 0.000 2.188 29 N HA 0.038 4.781 4.740 0.004 0.000 0.184 29 N C 1.613 177.124 175.510 0.002 0.000 1.018 29 N CA 1.308 54.362 53.050 0.007 0.000 0.858 29 N CB -0.428 38.058 38.487 -0.002 0.000 0.989 29 N HN 0.364 nan 8.380 nan 0.000 0.426 30 M N 0.916 120.517 119.600 0.001 0.000 2.159 30 M HA -0.013 4.469 4.480 0.004 0.000 0.263 30 M C 1.976 178.281 176.300 0.010 0.000 1.063 30 M CA 0.990 56.289 55.300 -0.001 0.000 1.110 30 M CB -1.315 31.283 32.600 -0.004 0.000 1.374 30 M HN -0.018 nan 8.290 nan 0.000 0.411 31 S N 0.452 116.162 115.700 0.017 0.000 2.419 31 S HA -0.095 4.378 4.470 0.004 0.000 0.233 31 S C 1.847 176.476 174.600 0.048 0.000 1.016 31 S CA 0.964 59.179 58.200 0.025 0.000 0.974 31 S CB -0.190 63.025 63.200 0.025 0.000 0.786 31 S HN 0.489 nan 8.310 nan 0.000 0.492 32 K N 0.852 121.293 120.400 0.068 0.000 2.147 32 K HA 0.016 4.338 4.320 0.004 0.000 0.205 32 K C 0.288 177.014 176.600 0.210 0.000 1.049 32 K CA 0.462 56.833 56.287 0.141 0.000 0.936 32 K CB -0.441 32.145 32.500 0.144 0.000 0.722 32 K HN 0.331 nan 8.250 nan 0.000 0.446 33 L N 2.177 123.473 121.223 0.121 0.000 2.559 33 L HA -0.109 4.233 4.340 0.004 0.000 0.282 33 L C 1.794 178.682 176.870 0.030 0.000 1.232 33 L CA -0.009 54.903 54.840 0.119 0.000 0.885 33 L CB 0.281 42.358 42.059 0.030 0.000 1.131 33 L HN 0.184 nan 8.230 nan 0.000 0.498 34 Q N 2.277 122.026 119.800 -0.085 0.000 2.096 34 Q HA 0.093 4.435 4.340 0.004 0.000 0.197 34 Q C 0.465 176.330 176.000 -0.226 0.000 0.964 34 Q CA 1.333 56.947 55.803 -0.315 0.000 0.838 34 Q CB 0.457 28.653 28.738 -0.903 0.000 0.906 34 Q HN 0.854 nan 8.270 nan 0.000 0.444 35 A N -1.056 121.652 122.820 -0.186 0.000 2.566 35 A HA 0.691 5.013 4.320 0.004 0.000 0.291 35 A C -0.102 177.432 177.584 -0.082 0.000 1.278 35 A CA -0.111 51.842 52.037 -0.140 0.000 0.711 35 A CB 0.327 19.220 19.000 -0.179 0.000 1.332 35 A HN 0.201 nan 8.150 nan 0.000 0.478 36 G N -1.599 107.163 108.800 -0.063 0.000 2.599 36 G HA2 0.430 4.392 3.960 0.004 0.000 0.264 36 G HA3 0.430 4.392 3.960 0.004 0.000 0.264 36 G C -0.402 174.500 174.900 0.004 0.000 1.200 36 G CA -0.209 44.885 45.100 -0.010 0.000 0.896 36 G HN 0.684 nan 8.290 nan 0.000 0.536 37 Y N 0.540 120.783 120.300 -0.096 0.000 2.895 37 Y HA -0.041 4.511 4.550 0.004 0.000 0.334 37 Y C 1.720 177.524 175.900 -0.160 0.000 1.261 37 Y CA 0.094 58.120 58.100 -0.122 0.000 1.560 37 Y CB 0.868 39.289 38.460 -0.066 0.000 1.253 37 Y HN 0.434 nan 8.280 nan 0.000 0.582 38 L N 5.183 125.999 121.223 -0.678 0.000 2.137 38 L HA -0.247 4.095 4.340 0.004 0.000 0.213 38 L C 1.420 177.955 176.870 -0.558 0.000 1.085 38 L CA 1.926 56.354 54.840 -0.686 0.000 0.760 38 L CB -0.665 40.730 42.059 -1.107 0.000 0.893 38 L HN 0.647 nan 8.230 nan 0.000 0.434 39 F N -0.194 119.590 119.950 -0.277 0.000 2.149 39 F HA 0.079 4.608 4.527 0.004 0.000 0.294 39 F C -0.109 175.700 175.800 0.015 0.000 1.095 39 F CA 0.780 58.721 58.000 -0.097 0.000 1.276 39 F CB -2.297 36.677 39.000 -0.043 0.000 1.023 39 F HN 0.133 nan 8.300 nan 0.000 0.480 40 P HA -0.237 nan 4.420 nan 0.000 0.217 40 P C 1.438 178.782 177.300 0.074 0.000 1.151 40 P CA 1.828 65.008 63.100 0.133 0.000 0.849 40 P CB 0.002 31.776 31.700 0.124 0.000 0.787 41 E N -0.061 120.149 120.200 0.017 0.000 2.077 41 E HA -0.173 4.179 4.350 0.004 0.000 0.193 41 E C 1.811 178.442 176.600 0.051 0.000 0.989 41 E CA 1.339 57.730 56.400 -0.015 0.000 0.800 41 E CB -1.184 28.463 29.700 -0.090 0.000 0.746 41 E HN 0.179 nan 8.360 nan 0.000 0.452 42 I N 0.541 121.164 120.570 0.088 0.000 2.252 42 I HA -0.233 3.939 4.170 0.004 0.000 0.245 42 I C 2.434 178.685 176.117 0.224 0.000 1.102 42 I CA 1.022 62.422 61.300 0.166 0.000 1.385 42 I CB -0.461 37.631 38.000 0.154 0.000 1.064 42 I HN 0.227 nan 8.210 nan 0.000 0.414 43 A N 1.276 124.206 122.820 0.184 0.000 1.917 43 A HA -0.284 4.039 4.320 0.004 0.000 0.219 43 A C 2.450 180.122 177.584 0.147 0.000 1.182 43 A CA 2.232 54.369 52.037 0.167 0.000 0.633 43 A CB -0.759 18.327 19.000 0.142 0.000 0.819 43 A HN 0.493 nan 8.150 nan 0.000 0.448 44 R N -0.587 119.984 120.500 0.119 0.000 2.092 44 R HA -0.085 4.257 4.340 0.004 0.000 0.231 44 R C 2.186 178.561 176.300 0.125 0.000 1.119 44 R CA 1.553 57.710 56.100 0.096 0.000 0.970 44 R CB -0.324 30.007 30.300 0.051 0.000 0.864 44 R HN 0.476 nan 8.270 nan 0.000 0.440 45 R N 0.034 120.635 120.500 0.168 0.000 2.115 45 R HA -0.026 4.317 4.340 0.004 0.000 0.226 45 R C 2.549 179.016 176.300 0.279 0.000 1.100 45 R CA 1.343 57.587 56.100 0.240 0.000 0.980 45 R CB -0.284 30.232 30.300 0.360 0.000 0.875 45 R HN 0.254 nan 8.270 nan 0.000 0.445 46 R N 0.366 121.029 120.500 0.272 0.000 2.081 46 R HA -0.088 4.255 4.340 0.004 0.000 0.235 46 R C 1.949 178.391 176.300 0.236 0.000 1.131 46 R CA 1.827 58.077 56.100 0.250 0.000 0.960 46 R CB -0.048 30.385 30.300 0.221 0.000 0.856 46 R HN 0.091 nan 8.270 nan 0.000 0.436 47 S N 0.561 116.369 115.700 0.180 0.000 2.356 47 S HA -0.127 4.346 4.470 0.004 0.000 0.223 47 S C 2.026 176.706 174.600 0.133 0.000 1.032 47 S CA 1.163 59.446 58.200 0.139 0.000 1.005 47 S CB -0.291 62.971 63.200 0.104 0.000 0.867 47 S HN 0.564 nan 8.310 nan 0.000 0.449 48 A N 1.178 124.081 122.820 0.138 0.000 1.917 48 A HA -0.262 4.060 4.320 0.004 0.000 0.219 48 A C 1.889 179.571 177.584 0.163 0.000 1.182 48 A CA 2.409 54.520 52.037 0.124 0.000 0.633 48 A CB -1.087 17.987 19.000 0.124 0.000 0.819 48 A HN 0.679 nan 8.150 nan 0.000 0.448 49 H N -0.821 118.335 119.070 0.144 0.000 2.389 49 H HA 0.078 4.636 4.556 0.004 0.000 0.299 49 H C 1.703 177.163 175.328 0.221 0.000 1.081 49 H CA 1.721 57.894 56.048 0.207 0.000 1.345 49 H CB -0.183 29.701 29.762 0.204 0.000 1.393 49 H HN 0.371 nan 8.280 nan 0.000 0.520 50 L N -0.286 121.022 121.223 0.142 0.000 2.217 50 L HA -0.076 4.266 4.340 0.004 0.000 0.211 50 L C 2.135 179.008 176.870 0.005 0.000 1.107 50 L CA 0.411 55.289 54.840 0.063 0.000 0.783 50 L CB -0.103 42.017 42.059 0.102 0.000 0.919 50 L HN 0.343 nan 8.230 nan 0.000 0.442 51 L N -0.417 120.810 121.223 0.007 0.000 2.046 51 L HA -0.253 4.089 4.340 0.004 0.000 0.208 51 L C 2.566 179.376 176.870 -0.100 0.000 1.077 51 L CA 1.372 56.195 54.840 -0.029 0.000 0.747 51 L CB -0.467 41.587 42.059 -0.009 0.000 0.896 51 L HN 0.237 nan 8.230 nan 0.000 0.432 52 K N -0.315 119.996 120.400 -0.149 0.000 2.155 52 K HA -0.131 4.191 4.320 0.004 0.000 0.203 52 K C -0.149 176.064 176.600 -0.646 0.000 1.052 52 K CA 1.100 57.169 56.287 -0.364 0.000 0.948 52 K CB 0.230 32.528 32.500 -0.337 0.000 0.728 52 K HN 0.184 nan 8.250 nan 0.000 0.448 53 Y N 0.159 120.332 120.300 -0.212 0.000 2.511 53 Y HA 0.243 4.796 4.550 0.004 0.000 0.356 53 Y C -2.014 173.786 175.900 -0.168 0.000 1.002 53 Y CA -2.222 55.756 58.100 -0.204 0.000 1.127 53 Y CB 1.389 39.678 38.460 -0.285 0.000 1.137 53 Y HN 0.092 nan 8.280 nan 0.000 0.652 54 P HA -0.195 nan 4.420 nan 0.000 0.217 54 P C 0.384 177.677 177.300 -0.013 0.000 1.148 54 P CA 1.685 64.774 63.100 -0.018 0.000 0.834 54 P CB 0.539 32.223 31.700 -0.027 0.000 0.783 55 D N -0.972 119.420 120.400 -0.014 0.000 2.340 55 D HA 0.208 4.850 4.640 0.004 0.000 0.217 55 D C 0.727 176.973 176.300 -0.089 0.000 1.081 55 D CA -0.055 53.927 54.000 -0.031 0.000 0.842 55 D CB -0.031 40.760 40.800 -0.015 0.000 0.934 55 D HN 0.103 nan 8.370 nan 0.000 0.511 56 A N 0.914 123.641 122.820 -0.156 0.000 2.440 56 A HA 0.130 4.452 4.320 0.004 0.000 0.251 56 A C 0.605 178.067 177.584 -0.202 0.000 1.089 56 A CA -0.189 51.606 52.037 -0.405 0.000 0.779 56 A CB 0.383 18.963 19.000 -0.699 0.000 1.022 56 A HN -0.053 nan 8.150 nan 0.000 0.492 57 Q N 2.345 122.037 119.800 -0.180 0.000 2.553 57 Q HA 0.209 4.551 4.340 0.004 0.000 0.221 57 Q C -0.527 175.479 176.000 0.010 0.000 1.219 57 Q CA -0.144 55.630 55.803 -0.047 0.000 0.955 57 Q CB 0.453 29.178 28.738 -0.022 0.000 1.399 57 Q HN 0.486 nan 8.270 nan 0.000 0.551 58 V N 4.217 124.160 119.914 0.049 0.000 2.521 58 V HA 0.140 4.263 4.120 0.004 0.000 0.286 58 V C 0.545 176.687 176.094 0.080 0.000 1.034 58 V CA 0.112 62.474 62.300 0.103 0.000 1.045 58 V CB 0.380 32.285 31.823 0.137 0.000 0.974 58 V HN 0.520 nan 8.190 nan 0.000 0.480 59 I N 4.255 124.867 120.570 0.069 0.000 2.362 59 I HA 0.319 4.491 4.170 0.004 0.000 0.289 59 I C 0.205 176.370 176.117 0.080 0.000 0.994 59 I CA -0.011 61.327 61.300 0.062 0.000 1.158 59 I CB 1.801 39.817 38.000 0.027 0.000 1.315 59 I HN 0.594 nan 8.210 nan 0.000 0.451 60 S N 7.492 123.251 115.700 0.099 0.000 2.452 60 S HA 0.500 4.973 4.470 0.004 0.000 0.284 60 S C 0.217 174.906 174.600 0.149 0.000 1.171 60 S CA -0.654 57.622 58.200 0.127 0.000 1.064 60 S CB 0.858 64.135 63.200 0.128 0.000 0.967 60 S HN 0.504 nan 8.310 nan 0.000 0.484 61 L N 2.548 123.881 121.223 0.183 0.000 3.288 61 L HA 0.347 4.689 4.340 0.004 0.000 0.293 61 L C 1.367 178.385 176.870 0.247 0.000 1.294 61 L CA -0.466 54.503 54.840 0.214 0.000 1.006 61 L CB -0.158 42.047 42.059 0.243 0.000 1.407 61 L HN 0.862 nan 8.230 nan 0.000 0.592 62 G N 0.478 109.427 108.800 0.248 0.000 2.908 62 G HA2 0.125 4.088 3.960 0.004 0.000 0.188 62 G HA3 0.125 4.088 3.960 0.004 0.000 0.188 62 G C 0.394 175.465 174.900 0.284 0.000 1.903 62 G CA -0.458 44.821 45.100 0.298 0.000 0.883 62 G HN 0.102 nan 8.290 nan 0.000 0.515 63 I N 2.026 122.704 120.570 0.180 0.000 2.996 63 I HA 0.148 4.321 4.170 0.004 0.000 0.311 63 I C 1.342 177.497 176.117 0.064 0.000 1.219 63 I CA 0.407 61.640 61.300 -0.112 0.000 1.452 63 I CB 0.700 38.530 38.000 -0.283 0.000 1.319 63 I HN 0.250 nan 8.210 nan 0.000 0.564 64 G N 6.270 115.129 108.800 0.099 0.000 3.102 64 G HA2 0.034 3.996 3.960 0.004 0.000 0.264 64 G HA3 0.034 3.996 3.960 0.004 0.000 0.264 64 G C -0.401 174.454 174.900 -0.074 0.000 0.788 64 G CA -0.224 45.087 45.100 0.353 0.000 2.029 64 G HN 0.685 nan 8.290 nan 0.000 0.608 65 D N 1.340 121.655 120.400 -0.141 0.000 2.256 65 D HA 0.365 5.007 4.640 0.004 0.000 0.240 65 D C 0.982 176.978 176.300 -0.506 0.000 1.062 65 D CA -0.377 53.448 54.000 -0.292 0.000 0.832 65 D CB 1.265 41.997 40.800 -0.114 0.000 1.135 65 D HN 0.216 nan 8.370 nan 0.000 0.484 66 T N 0.276 114.447 114.554 -0.638 0.000 2.932 66 T HA 0.239 4.591 4.350 0.004 0.000 0.312 66 T C 1.217 175.892 174.700 -0.042 0.000 1.071 66 T CA -0.029 61.792 62.100 -0.464 0.000 1.128 66 T CB 0.945 69.670 68.868 -0.238 0.000 0.984 66 T HN 0.453 nan 8.240 nan 0.000 0.549 67 T N -2.361 112.309 114.554 0.193 0.000 2.975 67 T HA 0.223 4.575 4.350 0.004 0.000 0.261 67 T C 0.191 175.030 174.700 0.232 0.000 0.984 67 T CA -0.446 61.741 62.100 0.146 0.000 0.911 67 T CB 0.307 69.172 68.868 -0.004 0.000 1.127 67 T HN 0.546 nan 8.240 nan 0.000 0.514 68 E N 2.843 123.234 120.200 0.319 0.000 2.277 68 E HA 0.501 4.854 4.350 0.004 0.000 0.274 68 E C -2.564 174.120 176.600 0.141 0.000 1.022 68 E CA -2.597 53.907 56.400 0.175 0.000 0.853 68 E CB 0.619 30.293 29.700 -0.043 0.000 1.086 68 E HN 0.223 nan 8.360 nan 0.000 0.397 69 P HA 0.060 nan 4.420 nan 0.000 0.267 69 P C -0.024 177.333 177.300 0.095 0.000 1.200 69 P CA 0.099 63.247 63.100 0.079 0.000 0.772 69 P CB 0.346 32.070 31.700 0.040 0.000 0.855 70 I N 3.927 124.571 120.570 0.124 0.000 2.752 70 I HA 0.004 4.176 4.170 0.004 0.000 0.289 70 I C -1.694 174.489 176.117 0.110 0.000 1.197 70 I CA -1.499 59.896 61.300 0.159 0.000 1.432 70 I CB -0.339 37.787 38.000 0.210 0.000 1.359 70 I HN 0.233 nan 8.210 nan 0.000 0.571 71 P HA -0.019 nan 4.420 nan 0.000 0.265 71 P C 0.463 177.807 177.300 0.073 0.000 1.187 71 P CA 0.002 63.146 63.100 0.073 0.000 0.766 71 P CB 0.449 32.193 31.700 0.073 0.000 0.820 72 E N 1.554 121.784 120.200 0.050 0.000 2.118 72 E HA -0.156 4.196 4.350 0.004 0.000 0.195 72 E C 1.732 178.360 176.600 0.048 0.000 0.992 72 E CA 1.001 57.428 56.400 0.044 0.000 0.804 72 E CB -0.408 29.310 29.700 0.031 0.000 0.741 72 E HN 0.266 nan 8.360 nan 0.000 0.458 73 V N 1.635 121.577 119.914 0.047 0.000 2.392 73 V HA -0.227 3.896 4.120 0.004 0.000 0.249 73 V C 1.963 178.092 176.094 0.057 0.000 1.059 73 V CA 1.365 63.691 62.300 0.044 0.000 1.051 73 V CB -0.225 31.620 31.823 0.037 0.000 0.658 73 V HN 0.177 nan 8.190 nan 0.000 0.455 74 I N 0.867 121.486 120.570 0.082 0.000 2.339 74 I HA -0.099 4.074 4.170 0.004 0.000 0.245 74 I C 2.809 178.993 176.117 0.111 0.000 1.096 74 I CA 2.012 63.384 61.300 0.119 0.000 1.408 74 I CB -2.100 36.016 38.000 0.193 0.000 1.092 74 I HN 0.533 nan 8.210 nan 0.000 0.423 75 T N -1.310 113.300 114.554 0.093 0.000 2.833 75 T HA -0.107 4.245 4.350 0.004 0.000 0.269 75 T C 2.029 176.745 174.700 0.027 0.000 1.054 75 T CA 1.662 63.791 62.100 0.047 0.000 1.135 75 T CB -0.587 68.304 68.868 0.038 0.000 0.869 75 T HN 0.146 nan 8.240 nan 0.000 0.466 76 S N 1.855 117.577 115.700 0.037 0.000 2.382 76 S HA 0.117 4.589 4.470 0.004 0.000 0.228 76 S C 2.612 177.231 174.600 0.031 0.000 1.027 76 S CA 0.937 59.158 58.200 0.035 0.000 0.991 76 S CB -0.780 62.443 63.200 0.039 0.000 0.823 76 S HN 0.791 nan 8.310 nan 0.000 0.469 77 A N 1.380 124.220 122.820 0.033 0.000 1.969 77 A HA -0.002 4.320 4.320 0.004 0.000 0.218 77 A C 2.119 179.708 177.584 0.008 0.000 1.169 77 A CA 1.191 53.244 52.037 0.027 0.000 0.635 77 A CB -0.525 18.495 19.000 0.033 0.000 0.810 77 A HN 0.453 nan 8.150 nan 0.000 0.445 78 M N -0.733 118.866 119.600 -0.003 0.000 2.132 78 M HA -0.106 4.376 4.480 0.004 0.000 0.263 78 M C 2.596 178.850 176.300 -0.077 0.000 1.065 78 M CA 1.373 56.647 55.300 -0.043 0.000 1.122 78 M CB -0.467 32.094 32.600 -0.066 0.000 1.365 78 M HN 0.476 nan 8.290 nan 0.000 0.411 79 A N 0.575 123.349 122.820 -0.077 0.000 1.902 79 A HA -0.213 4.110 4.320 0.004 0.000 0.217 79 A C 2.183 179.673 177.584 -0.157 0.000 1.181 79 A CA 1.990 53.931 52.037 -0.160 0.000 0.623 79 A CB -0.705 18.246 19.000 -0.083 0.000 0.818 79 A HN 0.457 nan 8.150 nan 0.000 0.443 80 K N -0.273 120.128 120.400 0.002 0.000 2.057 80 K HA -0.231 4.091 4.320 0.004 0.000 0.207 80 K C 2.133 178.758 176.600 0.041 0.000 1.049 80 K CA 1.875 58.212 56.287 0.082 0.000 0.931 80 K CB -0.158 32.385 32.500 0.071 0.000 0.714 80 K HN 0.261 nan 8.250 nan 0.000 0.440 81 K N 0.901 121.298 120.400 -0.005 0.000 2.032 81 K HA -0.106 4.217 4.320 0.004 0.000 0.209 81 K C 1.790 178.369 176.600 -0.034 0.000 1.048 81 K CA 1.703 57.980 56.287 -0.017 0.000 0.927 81 K CB -0.561 31.921 32.500 -0.030 0.000 0.712 81 K HN 0.259 nan 8.250 nan 0.000 0.441 82 A N 0.633 123.395 122.820 -0.096 0.000 1.865 82 A HA -0.213 4.109 4.320 0.004 0.000 0.217 82 A C 2.059 179.599 177.584 -0.073 0.000 1.191 82 A CA 1.891 53.854 52.037 -0.124 0.000 0.623 82 A CB -1.055 17.808 19.000 -0.227 0.000 0.826 82 A HN 0.518 nan 8.150 nan 0.000 0.444 83 H N -0.184 118.890 119.070 0.008 0.000 2.353 83 H HA -0.138 4.421 4.556 0.004 0.000 0.298 83 H C 2.029 177.370 175.328 0.021 0.000 1.103 83 H CA 1.803 57.859 56.048 0.013 0.000 1.293 83 H CB -0.507 29.261 29.762 0.009 0.000 1.372 83 H HN 0.688 nan 8.280 nan 0.000 0.501 84 E N 0.572 120.852 120.200 0.134 0.000 2.160 84 E HA -0.126 4.226 4.350 0.004 0.000 0.195 84 E C 2.296 178.952 176.600 0.093 0.000 0.991 84 E CA 0.461 56.914 56.400 0.088 0.000 0.810 84 E CB -0.133 29.598 29.700 0.051 0.000 0.742 84 E HN 0.363 nan 8.360 nan 0.000 0.466 85 L N 0.844 122.120 121.223 0.088 0.000 2.447 85 L HA -0.124 4.218 4.340 0.004 0.000 0.225 85 L C 2.018 179.011 176.870 0.205 0.000 1.148 85 L CA 0.928 55.864 54.840 0.160 0.000 0.808 85 L CB -0.367 41.764 42.059 0.119 0.000 0.928 85 L HN 0.148 nan 8.230 nan 0.000 0.448 86 S N -2.351 113.425 115.700 0.127 0.000 2.575 86 S HA 0.090 4.562 4.470 0.004 0.000 0.237 86 S C 0.645 175.284 174.600 0.065 0.000 0.975 86 S CA -0.312 57.938 58.200 0.084 0.000 0.960 86 S CB -0.381 62.859 63.200 0.066 0.000 0.822 86 S HN 0.372 nan 8.310 nan 0.000 0.472 87 T N -1.351 113.255 114.554 0.086 0.000 2.940 87 T HA 0.592 4.944 4.350 0.004 0.000 0.288 87 T C 1.113 175.861 174.700 0.080 0.000 1.033 87 T CA -0.963 61.176 62.100 0.064 0.000 1.033 87 T CB 0.801 69.703 68.868 0.057 0.000 1.079 87 T HN -0.046 nan 8.240 nan 0.000 0.496 88 I N 1.395 121.996 120.570 0.050 0.000 2.252 88 I HA -0.094 4.078 4.170 0.004 0.000 0.245 88 I C 2.679 178.843 176.117 0.078 0.000 1.102 88 I CA 1.499 62.830 61.300 0.053 0.000 1.385 88 I CB -0.800 37.214 38.000 0.025 0.000 1.064 88 I HN 0.868 nan 8.210 nan 0.000 0.414 89 E N 0.644 120.880 120.200 0.060 0.000 2.158 89 E HA -0.081 4.271 4.350 0.004 0.000 0.191 89 E C 2.044 178.678 176.600 0.057 0.000 0.982 89 E CA 1.321 57.752 56.400 0.051 0.000 0.823 89 E CB -0.711 29.009 29.700 0.033 0.000 0.766 89 E HN 0.379 nan 8.360 nan 0.000 0.468 90 G N 0.343 109.183 108.800 0.068 0.000 2.777 90 G HA2 -0.120 3.842 3.960 0.004 0.000 0.211 90 G HA3 -0.120 3.842 3.960 0.004 0.000 0.211 90 G C 0.241 175.177 174.900 0.061 0.000 1.149 90 G CA -0.283 44.849 45.100 0.054 0.000 0.785 90 G HN 0.272 nan 8.290 nan 0.000 0.536 91 Y N 3.062 123.360 120.300 -0.003 0.000 2.511 91 Y HA 0.395 4.947 4.550 0.004 0.000 0.332 91 Y C 0.323 176.214 175.900 -0.014 0.000 1.177 91 Y CA -0.796 57.297 58.100 -0.011 0.000 1.422 91 Y CB 0.798 39.249 38.460 -0.015 0.000 1.271 91 Y HN 0.098 nan 8.280 nan 0.000 0.550 92 S N 3.595 118.663 115.700 -1.054 0.000 2.569 92 S HA 0.847 5.319 4.470 0.004 0.000 0.280 92 S C -0.075 173.871 174.600 -1.089 0.000 1.111 92 S CA -0.442 57.259 58.200 -0.831 0.000 0.887 92 S CB 1.614 64.607 63.200 -0.345 0.000 1.095 92 S HN 1.014 nan 8.310 nan 0.000 0.476 93 G N 0.226 108.684 108.800 -0.571 0.000 3.227 93 G HA2 0.463 4.426 3.960 0.004 0.000 0.171 93 G HA3 0.463 4.426 3.960 0.004 0.000 0.171 93 G C -0.881 173.875 174.900 -0.239 0.000 1.463 93 G CA -0.783 44.116 45.100 -0.334 0.000 1.016 93 G HN 0.624 nan 8.290 nan 0.000 0.594 94 Y N 1.104 121.368 120.300 -0.061 0.000 2.811 94 Y HA 0.350 4.902 4.550 0.004 0.000 0.334 94 Y C 1.250 177.107 175.900 -0.072 0.000 1.247 94 Y CA 0.653 58.715 58.100 -0.065 0.000 1.526 94 Y CB 0.338 38.773 38.460 -0.042 0.000 1.284 94 Y HN 0.425 nan 8.280 nan 0.000 0.586 95 G N 0.978 109.848 108.800 0.115 0.000 2.491 95 G HA2 0.576 4.538 3.960 0.004 0.000 0.327 95 G HA3 0.576 4.538 3.960 0.004 0.000 0.327 95 G C -0.893 174.037 174.900 0.049 0.000 1.189 95 G CA -0.661 44.468 45.100 0.048 0.000 0.956 95 G HN 0.892 nan 8.290 nan 0.000 0.491 96 A N -0.095 122.744 122.820 0.032 0.000 2.546 96 A HA 0.283 4.605 4.320 0.004 0.000 0.243 96 A C 1.141 178.752 177.584 0.044 0.000 1.063 96 A CA 0.270 52.324 52.037 0.028 0.000 0.757 96 A CB 0.063 19.077 19.000 0.024 0.000 0.991 96 A HN 0.727 nan 8.150 nan 0.000 0.503 97 E N 1.221 121.446 120.200 0.042 0.000 2.265 97 E HA -0.185 4.167 4.350 0.004 0.000 0.196 97 E C 1.774 178.499 176.600 0.209 0.000 0.996 97 E CA 1.515 57.960 56.400 0.074 0.000 0.832 97 E CB -0.024 29.715 29.700 0.065 0.000 0.756 97 E HN 0.834 nan 8.360 nan 0.000 0.491 98 Q N -0.521 119.384 119.800 0.174 0.000 2.297 98 Q HA 0.054 4.396 4.340 0.004 0.000 0.204 98 Q C 0.319 176.418 176.000 0.165 0.000 0.962 98 Q CA 0.692 56.606 55.803 0.185 0.000 0.879 98 Q CB 0.303 29.036 28.738 -0.010 0.000 0.947 98 Q HN 0.271 nan 8.270 nan 0.000 0.462 99 G N -0.273 108.607 108.800 0.132 0.000 2.576 99 G HA2 0.020 3.982 3.960 0.004 0.000 0.686 99 G HA3 0.020 3.982 3.960 0.004 0.000 0.686 99 G C -0.805 174.136 174.900 0.067 0.000 1.242 99 G CA -0.701 44.474 45.100 0.124 0.000 0.819 99 G HN 0.303 nan 8.290 nan 0.000 0.655 100 A N 1.357 124.213 122.820 0.060 0.000 2.566 100 A HA 0.416 4.738 4.320 0.004 0.000 0.245 100 A C 1.674 179.271 177.584 0.022 0.000 1.056 100 A CA 1.581 53.637 52.037 0.032 0.000 0.757 100 A CB 0.219 19.235 19.000 0.027 0.000 0.979 100 A HN 1.360 nan 8.150 nan 0.000 0.508 101 K N 2.722 123.125 120.400 0.006 0.000 2.034 101 K HA -0.179 4.144 4.320 0.004 0.000 0.214 101 K C -0.915 175.683 176.600 -0.004 0.000 1.051 101 K CA 2.268 58.551 56.287 -0.006 0.000 0.931 101 K CB -0.813 31.680 32.500 -0.013 0.000 0.715 101 K HN 0.589 nan 8.250 nan 0.000 0.446 102 P HA -0.149 nan 4.420 nan 0.000 0.220 102 P C 1.171 178.475 177.300 0.006 0.000 1.148 102 P CA 0.810 63.910 63.100 -0.001 0.000 0.803 102 P CB 0.042 31.742 31.700 -0.000 0.000 0.782 103 L N -0.455 120.780 121.223 0.020 0.000 2.095 103 L HA 0.027 4.369 4.340 0.004 0.000 0.204 103 L C 2.318 179.205 176.870 0.030 0.000 1.080 103 L CA 1.637 56.501 54.840 0.039 0.000 0.759 103 L CB -0.884 41.216 42.059 0.069 0.000 0.914 103 L HN -0.242 nan 8.230 nan 0.000 0.439 104 R N -0.436 120.077 120.500 0.021 0.000 2.081 104 R HA -0.109 4.233 4.340 0.004 0.000 0.235 104 R C 2.243 178.533 176.300 -0.017 0.000 1.131 104 R CA 1.320 57.419 56.100 -0.002 0.000 0.960 104 R CB -0.626 29.661 30.300 -0.021 0.000 0.856 104 R HN 0.518 nan 8.270 nan 0.000 0.436 105 A N 1.258 124.069 122.820 -0.015 0.000 1.883 105 A HA -0.152 4.170 4.320 0.004 0.000 0.217 105 A C 2.383 179.955 177.584 -0.020 0.000 1.186 105 A CA 1.792 53.818 52.037 -0.018 0.000 0.624 105 A CB -0.713 18.276 19.000 -0.019 0.000 0.822 105 A HN 0.412 nan 8.150 nan 0.000 0.444 106 A N -0.260 122.548 122.820 -0.021 0.000 1.902 106 A HA -0.094 4.229 4.320 0.004 0.000 0.217 106 A C 2.138 179.688 177.584 -0.057 0.000 1.181 106 A CA 1.617 53.632 52.037 -0.037 0.000 0.623 106 A CB -0.594 18.398 19.000 -0.014 0.000 0.818 106 A HN 0.506 nan 8.150 nan 0.000 0.443 107 I N -0.420 120.124 120.570 -0.043 0.000 2.202 107 I HA -0.231 3.941 4.170 0.004 0.000 0.242 107 I C 2.987 179.147 176.117 0.071 0.000 1.091 107 I CA 0.916 62.169 61.300 -0.078 0.000 1.368 107 I CB -0.346 37.417 38.000 -0.395 0.000 1.058 107 I HN 0.347 nan 8.210 nan 0.000 0.410 108 A N 1.055 123.925 122.820 0.083 0.000 1.892 108 A HA -0.268 4.054 4.320 0.004 0.000 0.218 108 A C 2.316 179.981 177.584 0.136 0.000 1.188 108 A CA 1.983 54.131 52.037 0.184 0.000 0.631 108 A CB -0.510 18.531 19.000 0.068 0.000 0.822 108 A HN 0.354 nan 8.150 nan 0.000 0.447 109 K N -1.273 119.135 120.400 0.014 0.000 2.031 109 K HA -0.052 4.270 4.320 0.004 0.000 0.205 109 K C 2.143 178.667 176.600 -0.127 0.000 1.049 109 K CA 1.643 57.907 56.287 -0.038 0.000 0.939 109 K CB -0.404 32.062 32.500 -0.056 0.000 0.717 109 K HN 0.463 nan 8.250 nan 0.000 0.438 110 T N 0.661 115.064 114.554 -0.251 0.000 2.777 110 T HA -0.063 4.289 4.350 0.004 0.000 0.266 110 T C 1.387 175.694 174.700 -0.656 0.000 1.040 110 T CA 1.289 63.081 62.100 -0.514 0.000 1.141 110 T CB -0.133 68.268 68.868 -0.778 0.000 0.868 110 T HN 0.081 nan 8.240 nan 0.000 0.444 111 F N -1.036 118.736 119.950 -0.297 0.000 2.717 111 F HA 0.313 4.842 4.527 0.004 0.000 0.295 111 F C 0.690 176.000 175.800 -0.816 0.000 1.117 111 F CA -0.344 57.304 58.000 -0.587 0.000 1.361 111 F CB 0.233 38.776 39.000 -0.762 0.000 1.112 111 F HN 0.143 nan 8.300 nan 0.000 0.594 112 Y N -0.616 119.797 120.300 0.188 0.000 2.738 112 Y HA 0.429 4.981 4.550 0.005 0.000 0.249 112 Y C 1.152 177.091 175.900 0.065 0.000 1.153 112 Y CA -1.307 56.888 58.100 0.158 0.000 1.165 112 Y CB -0.223 38.336 38.460 0.166 0.000 1.235 112 Y HN -0.110 nan 8.280 nan 0.000 0.559 113 G N 0.213 109.067 108.800 0.090 0.000 2.343 113 G HA2 0.373 4.335 3.960 0.004 0.000 0.254 113 G HA3 0.373 4.335 3.960 0.004 0.000 0.254 113 G C 1.087 176.018 174.900 0.051 0.000 1.277 113 G CA 0.507 45.633 45.100 0.044 0.000 0.909 113 G HN 0.762 nan 8.290 nan 0.000 0.502 114 G N 1.195 110.022 108.800 0.045 0.000 2.179 114 G HA2 -0.274 3.688 3.960 0.004 0.000 0.260 114 G HA3 -0.274 3.688 3.960 0.004 0.000 0.260 114 G C 0.922 175.858 174.900 0.060 0.000 0.977 114 G CA 0.519 45.642 45.100 0.040 0.000 0.641 114 G HN 0.819 nan 8.290 nan 0.000 0.533 115 L N 0.156 121.437 121.223 0.096 0.000 2.728 115 L HA 0.463 4.805 4.340 0.004 0.000 0.238 115 L C 1.886 178.776 176.870 0.034 0.000 1.143 115 L CA 0.383 55.293 54.840 0.116 0.000 0.937 115 L CB 0.091 42.300 42.059 0.250 0.000 1.225 115 L HN 0.931 nan 8.230 nan 0.000 0.507 116 G N 1.384 110.187 108.800 0.005 0.000 2.198 116 G HA2 -0.229 3.733 3.960 0.004 0.000 0.257 116 G HA3 -0.229 3.733 3.960 0.004 0.000 0.257 116 G C -0.027 174.805 174.900 -0.112 0.000 1.042 116 G CA -0.267 44.805 45.100 -0.047 0.000 0.791 116 G HN 0.166 nan 8.290 nan 0.000 0.502 117 I N 1.226 121.733 120.570 -0.104 0.000 2.321 117 I HA 0.544 4.716 4.170 0.004 0.000 0.291 117 I C 1.171 177.235 176.117 -0.088 0.000 0.998 117 I CA -0.532 60.662 61.300 -0.176 0.000 1.227 117 I CB 0.794 38.644 38.000 -0.249 0.000 1.368 117 I HN 0.161 nan 8.210 nan 0.000 0.466 118 G N 3.983 112.722 108.800 -0.102 0.000 2.477 118 G HA2 0.273 4.236 3.960 0.004 0.000 0.304 118 G HA3 0.273 4.236 3.960 0.004 0.000 0.304 118 G C 0.512 175.368 174.900 -0.074 0.000 1.175 118 G CA -0.361 44.696 45.100 -0.072 0.000 0.907 118 G HN 0.609 nan 8.290 nan 0.000 0.509 119 D N 0.287 120.651 120.400 -0.060 0.000 2.158 119 D HA -0.159 4.483 4.640 0.004 0.000 0.197 119 D C 1.951 178.181 176.300 -0.117 0.000 0.995 119 D CA 1.615 55.574 54.000 -0.067 0.000 0.846 119 D CB 0.030 40.797 40.800 -0.055 0.000 0.941 119 D HN 0.633 nan 8.370 nan 0.000 0.456 120 D N 0.305 120.629 120.400 -0.126 0.000 2.363 120 D HA -0.114 4.528 4.640 0.004 0.000 0.220 120 D C 0.659 176.809 176.300 -0.249 0.000 0.994 120 D CA 0.463 54.353 54.000 -0.183 0.000 0.890 120 D CB -0.166 40.562 40.800 -0.119 0.000 0.906 120 D HN 0.088 nan 8.370 nan 0.000 0.530 121 D N 0.416 120.713 120.400 -0.171 0.000 2.349 121 D HA 0.041 4.683 4.640 0.004 0.000 0.215 121 D C 0.371 176.640 176.300 -0.051 0.000 1.016 121 D CA 0.077 54.021 54.000 -0.093 0.000 0.870 121 D CB 0.993 41.727 40.800 -0.110 0.000 0.917 121 D HN 0.126 nan 8.370 nan 0.000 0.524 122 V N 1.376 121.197 119.914 -0.155 0.000 2.439 122 V HA 0.275 4.397 4.120 0.004 0.000 0.282 122 V C -0.424 175.608 176.094 -0.104 0.000 1.039 122 V CA -0.513 61.798 62.300 0.018 0.000 0.913 122 V CB 0.936 32.771 31.823 0.020 0.000 0.983 122 V HN -0.134 nan 8.190 nan 0.000 0.460 123 F N 3.161 123.283 119.950 0.287 0.000 2.445 123 F HA 0.499 5.028 4.527 0.004 0.000 0.348 123 F C 0.057 176.088 175.800 0.385 0.000 1.125 123 F CA -0.788 57.413 58.000 0.335 0.000 0.983 123 F CB 1.730 41.017 39.000 0.479 0.000 1.198 123 F HN 0.177 nan 8.300 nan 0.000 0.436 124 V N 3.431 123.630 119.914 0.474 0.000 2.530 124 V HA 0.465 4.587 4.120 0.004 0.000 0.282 124 V C 0.216 176.594 176.094 0.474 0.000 1.048 124 V CA -0.230 62.354 62.300 0.474 0.000 0.997 124 V CB 1.039 33.083 31.823 0.368 0.000 0.987 124 V HN 0.873 nan 8.190 nan 0.000 0.477 125 S N 2.260 118.205 115.700 0.408 0.000 2.806 125 S HA 0.448 4.920 4.470 0.004 0.000 0.315 125 S C 0.194 174.988 174.600 0.323 0.000 1.127 125 S CA -0.418 57.938 58.200 0.261 0.000 0.918 125 S CB 1.794 65.028 63.200 0.056 0.000 1.240 125 S HN 0.764 nan 8.310 nan 0.000 0.552 126 D N -0.555 120.003 120.400 0.263 0.000 2.370 126 D HA 0.399 5.041 4.640 0.004 0.000 0.230 126 D C 0.755 177.141 176.300 0.143 0.000 1.143 126 D CA 0.312 54.461 54.000 0.247 0.000 0.834 126 D CB -0.458 40.515 40.800 0.288 0.000 0.944 126 D HN 1.156 nan 8.370 nan 0.000 0.504 127 G N -1.140 107.723 108.800 0.105 0.000 2.340 127 G HA2 0.244 4.206 3.960 0.004 0.000 0.527 127 G HA3 0.244 4.206 3.960 0.004 0.000 0.527 127 G C 0.363 175.259 174.900 -0.006 0.000 1.381 127 G CA -0.226 44.908 45.100 0.057 0.000 1.001 127 G HN 0.277 nan 8.290 nan 0.000 0.626 128 A N -0.001 122.783 122.820 -0.059 0.000 1.968 128 A HA 0.143 4.466 4.320 0.004 0.000 0.217 128 A C 2.154 179.744 177.584 0.010 0.000 1.169 128 A CA 2.345 54.338 52.037 -0.073 0.000 0.638 128 A CB -0.360 18.534 19.000 -0.177 0.000 0.812 128 A HN 0.998 nan 8.150 nan 0.000 0.446 129 K N -0.246 120.172 120.400 0.031 0.000 2.057 129 K HA -0.181 4.142 4.320 0.004 0.000 0.207 129 K C 1.900 178.517 176.600 0.029 0.000 1.049 129 K CA 1.995 58.327 56.287 0.074 0.000 0.931 129 K CB -0.496 32.049 32.500 0.075 0.000 0.714 129 K HN 0.578 nan 8.250 nan 0.000 0.440 130 C N 1.106 120.405 119.300 -0.001 0.000 2.446 130 C HA -0.046 4.417 4.460 0.004 0.000 0.277 130 C C 2.193 177.163 174.990 -0.034 0.000 1.275 130 C CA 0.413 59.410 59.018 -0.035 0.000 1.727 130 C CB -0.868 26.831 27.740 -0.068 0.000 2.010 130 C HN 0.544 nan 8.230 nan 0.000 0.486 131 D N 1.011 121.404 120.400 -0.012 0.000 2.149 131 D HA -0.089 4.554 4.640 0.004 0.000 0.198 131 D C 1.908 178.271 176.300 0.104 0.000 0.990 131 D CA 1.141 55.176 54.000 0.058 0.000 0.839 131 D CB -0.342 40.493 40.800 0.058 0.000 0.948 131 D HN 0.474 nan 8.370 nan 0.000 0.460 132 I N 0.544 121.186 120.570 0.121 0.000 2.179 132 I HA -0.260 3.912 4.170 0.004 0.000 0.242 132 I C 2.461 178.677 176.117 0.164 0.000 1.088 132 I CA 0.891 62.314 61.300 0.205 0.000 1.357 132 I CB -0.076 38.075 38.000 0.251 0.000 1.051 132 I HN -0.120 nan 8.210 nan 0.000 0.409 133 S N 0.070 115.823 115.700 0.088 0.000 2.368 133 S HA -0.155 4.318 4.470 0.004 0.000 0.225 133 S C 2.071 176.706 174.600 0.058 0.000 1.030 133 S CA 1.180 59.414 58.200 0.057 0.000 0.999 133 S CB -0.250 62.953 63.200 0.006 0.000 0.844 133 S HN 0.337 nan 8.310 nan 0.000 0.459 134 R N 0.543 121.072 120.500 0.048 0.000 2.092 134 R HA 0.044 4.387 4.340 0.004 0.000 0.231 134 R C 2.204 178.568 176.300 0.106 0.000 1.119 134 R CA 0.924 57.049 56.100 0.041 0.000 0.970 134 R CB -0.467 29.808 30.300 -0.042 0.000 0.864 134 R HN 0.359 nan 8.270 nan 0.000 0.440 135 L N 0.657 121.965 121.223 0.141 0.000 2.046 135 L HA -0.228 4.115 4.340 0.004 0.000 0.208 135 L C 2.597 179.400 176.870 -0.111 0.000 1.077 135 L CA 1.246 56.036 54.840 -0.082 0.000 0.747 135 L CB -0.363 41.637 42.059 -0.098 0.000 0.896 135 L HN 0.219 nan 8.230 nan 0.000 0.432 136 Q N -0.619 119.280 119.800 0.164 0.000 2.119 136 Q HA -0.121 4.221 4.340 0.004 0.000 0.201 136 Q C 2.421 178.519 176.000 0.163 0.000 0.972 136 Q CA 1.208 57.179 55.803 0.280 0.000 0.847 136 Q CB -0.261 28.623 28.738 0.243 0.000 0.903 136 Q HN 0.399 nan 8.270 nan 0.000 0.433 137 V N 1.551 121.515 119.914 0.083 0.000 2.295 137 V HA -0.272 3.850 4.120 0.004 0.000 0.246 137 V C 2.415 178.532 176.094 0.039 0.000 1.049 137 V CA 1.840 64.170 62.300 0.050 0.000 1.024 137 V CB -0.623 31.213 31.823 0.021 0.000 0.648 137 V HN 0.389 nan 8.190 nan 0.000 0.447 138 M N -0.760 118.836 119.600 -0.007 0.000 2.117 138 M HA -0.203 4.280 4.480 0.004 0.000 0.262 138 M C 2.110 178.436 176.300 0.044 0.000 1.065 138 M CA 2.247 57.532 55.300 -0.024 0.000 1.114 138 M CB -0.230 32.328 32.600 -0.069 0.000 1.361 138 M HN 0.318 nan 8.290 nan 0.000 0.408 139 F N 0.814 120.852 119.950 0.146 0.000 2.206 139 F HA 0.198 4.727 4.527 0.004 0.000 0.298 139 F C 1.895 177.735 175.800 0.067 0.000 1.090 139 F CA 1.072 59.154 58.000 0.136 0.000 1.323 139 F CB -1.202 37.877 39.000 0.131 0.000 1.028 139 F HN 0.424 nan 8.300 nan 0.000 0.492 140 G N -0.344 108.602 108.800 0.245 0.000 2.698 140 G HA2 -0.223 3.740 3.960 0.004 0.000 0.225 140 G HA3 -0.223 3.740 3.960 0.004 0.000 0.225 140 G C 0.785 175.753 174.900 0.114 0.000 1.345 140 G CA -0.010 45.167 45.100 0.129 0.000 0.871 140 G HN 0.486 nan 8.290 nan 0.000 0.540 141 S N -1.019 114.720 115.700 0.065 0.000 2.489 141 S HA 0.014 4.486 4.470 0.004 0.000 0.228 141 S C 1.360 175.985 174.600 0.041 0.000 0.995 141 S CA 1.442 59.672 58.200 0.050 0.000 0.934 141 S CB -0.070 63.148 63.200 0.030 0.000 0.771 141 S HN 0.697 nan 8.310 nan 0.000 0.522 142 N N 1.260 119.982 118.700 0.037 0.000 2.236 142 N HA 0.204 4.947 4.740 0.004 0.000 0.196 142 N C 0.147 175.667 175.510 0.016 0.000 1.114 142 N CA 0.117 53.178 53.050 0.019 0.000 0.859 142 N CB 0.953 39.441 38.487 0.003 0.000 0.982 142 N HN 0.475 nan 8.380 nan 0.000 0.493 143 V N -0.918 119.012 119.914 0.027 0.000 2.904 143 V HA 0.560 4.682 4.120 0.004 0.000 0.305 143 V C 0.548 176.636 176.094 -0.009 0.000 1.067 143 V CA -0.785 61.511 62.300 -0.008 0.000 1.044 143 V CB 1.237 33.030 31.823 -0.050 0.000 1.050 143 V HN 0.120 nan 8.190 nan 0.000 0.475 144 T N 1.665 116.200 114.554 -0.031 0.000 2.918 144 T HA 0.799 5.151 4.350 0.004 0.000 0.286 144 T C -0.314 174.367 174.700 -0.032 0.000 1.026 144 T CA -0.470 61.622 62.100 -0.014 0.000 1.031 144 T CB 1.648 70.513 68.868 -0.006 0.000 1.046 144 T HN 1.332 nan 8.240 nan 0.000 0.479 145 I N -1.028 119.545 120.570 0.005 0.000 2.740 145 I HA 0.922 5.094 4.170 0.004 0.000 0.303 145 I C -0.679 175.449 176.117 0.018 0.000 1.044 145 I CA -1.614 59.705 61.300 0.032 0.000 1.064 145 I CB 1.835 39.948 38.000 0.189 0.000 1.249 145 I HN 0.909 nan 8.210 nan 0.000 0.433 146 A N 4.684 127.527 122.820 0.038 0.000 2.350 146 A HA 0.862 5.184 4.320 0.004 0.000 0.324 146 A C -0.565 177.060 177.584 0.069 0.000 1.118 146 A CA -0.482 51.570 52.037 0.025 0.000 0.783 146 A CB 1.606 20.637 19.000 0.053 0.000 1.236 146 A HN 1.323 nan 8.150 nan 0.000 0.457 147 V N 0.179 120.089 119.914 -0.007 0.000 2.962 147 V HA 0.613 4.735 4.120 0.004 0.000 0.313 147 V C -0.418 175.688 176.094 0.019 0.000 1.099 147 V CA -1.018 61.301 62.300 0.031 0.000 0.971 147 V CB 1.164 32.986 31.823 -0.002 0.000 1.028 147 V HN 0.966 nan 8.190 nan 0.000 0.430 148 Q N 1.437 121.241 119.800 0.006 0.000 2.386 148 Q HA 0.292 4.634 4.340 0.004 0.000 0.282 148 Q C -0.803 175.220 176.000 0.038 0.000 1.050 148 Q CA 0.801 56.580 55.803 -0.041 0.000 0.918 148 Q CB 0.370 28.996 28.738 -0.187 0.000 1.266 148 Q HN 0.883 nan 8.270 nan 0.000 0.423 149 D N 2.222 122.651 120.400 0.047 0.000 2.389 149 D HA 0.287 4.930 4.640 0.004 0.000 0.256 149 D C -2.631 173.692 176.300 0.039 0.000 1.239 149 D CA -1.967 52.109 54.000 0.126 0.000 0.925 149 D CB 1.152 42.091 40.800 0.232 0.000 1.145 149 D HN 0.150 nan 8.370 nan 0.000 0.542 150 P HA 0.371 nan 4.420 nan 0.000 0.278 150 P C -0.696 176.554 177.300 -0.082 0.000 1.258 150 P CA -0.379 62.720 63.100 -0.001 0.000 0.811 150 P CB 1.602 33.248 31.700 -0.091 0.000 1.063 151 S N -0.177 115.545 115.700 0.036 0.000 2.655 151 S HA 0.238 4.711 4.470 0.004 0.000 0.266 151 S C -1.177 173.538 174.600 0.192 0.000 1.149 151 S CA -0.797 57.406 58.200 0.004 0.000 0.818 151 S CB -0.035 63.183 63.200 0.030 0.000 1.130 151 S HN 0.331 nan 8.310 nan 0.000 0.476 152 Y N 3.845 124.126 120.300 -0.032 0.000 2.887 152 Y HA 0.166 4.718 4.550 0.004 0.000 0.350 152 Y C -1.237 174.535 175.900 -0.213 0.000 1.294 152 Y CA -0.532 57.517 58.100 -0.086 0.000 1.622 152 Y CB 0.436 38.696 38.460 -0.334 0.000 1.201 152 Y HN 0.521 nan 8.280 nan 0.000 0.546 153 P HA -0.215 nan 4.420 nan 0.000 0.222 153 P C 1.042 178.136 177.300 -0.344 0.000 1.147 153 P CA 1.893 64.770 63.100 -0.373 0.000 0.790 153 P CB -0.029 31.335 31.700 -0.560 0.000 0.780 154 A N -0.747 121.709 122.820 -0.606 0.000 1.972 154 A HA -0.204 4.118 4.320 0.004 0.000 0.219 154 A C 2.043 179.440 177.584 -0.311 0.000 1.169 154 A CA 1.221 53.020 52.037 -0.396 0.000 0.635 154 A CB -1.571 17.133 19.000 -0.493 0.000 0.810 154 A HN 0.089 nan 8.150 nan 0.000 0.446 155 Y N -0.232 119.905 120.300 -0.272 0.000 2.109 155 Y HA -0.139 4.414 4.550 0.004 0.000 0.285 155 Y C 2.625 178.287 175.900 -0.396 0.000 1.131 155 Y CA 0.773 58.540 58.100 -0.556 0.000 1.121 155 Y CB -1.370 36.633 38.460 -0.761 0.000 0.987 155 Y HN 0.056 nan 8.280 nan 0.000 0.495 156 V N 0.586 120.442 119.914 -0.097 0.000 2.252 156 V HA -0.311 3.812 4.120 0.004 0.000 0.249 156 V C 1.982 177.992 176.094 -0.140 0.000 1.056 156 V CA 2.342 64.592 62.300 -0.083 0.000 1.022 156 V CB -0.653 31.201 31.823 0.052 0.000 0.641 156 V HN 0.332 nan 8.190 nan 0.000 0.445 157 D N 0.181 120.513 120.400 -0.113 0.000 2.117 157 D HA -0.119 4.524 4.640 0.004 0.000 0.198 157 D C 2.455 178.683 176.300 -0.121 0.000 0.982 157 D CA 1.728 55.660 54.000 -0.113 0.000 0.828 157 D CB -0.427 40.362 40.800 -0.019 0.000 0.967 157 D HN 0.595 nan 8.370 nan 0.000 0.464 158 S N -0.127 115.511 115.700 -0.104 0.000 2.370 158 S HA -0.201 4.271 4.470 0.004 0.000 0.226 158 S C 2.129 176.703 174.600 -0.043 0.000 1.033 158 S CA 1.685 59.846 58.200 -0.063 0.000 1.011 158 S CB -0.551 62.630 63.200 -0.032 0.000 0.852 158 S HN 0.130 nan 8.310 nan 0.000 0.457 159 S N 0.908 116.571 115.700 -0.063 0.000 2.359 159 S HA -0.097 4.375 4.470 0.004 0.000 0.224 159 S C 1.868 176.421 174.600 -0.079 0.000 1.035 159 S CA 1.533 59.713 58.200 -0.034 0.000 1.018 159 S CB -0.768 62.405 63.200 -0.045 0.000 0.876 159 S HN 0.464 nan 8.310 nan 0.000 0.448 160 V N 1.984 121.786 119.914 -0.186 0.000 2.295 160 V HA -0.152 3.970 4.120 0.004 0.000 0.246 160 V C 2.281 178.308 176.094 -0.112 0.000 1.049 160 V CA 2.005 64.164 62.300 -0.234 0.000 1.024 160 V CB -0.655 30.891 31.823 -0.462 0.000 0.648 160 V HN 0.513 nan 8.190 nan 0.000 0.447 161 I N -0.539 119.975 120.570 -0.094 0.000 2.264 161 I HA -0.268 3.905 4.170 0.004 0.000 0.248 161 I C 2.275 178.379 176.117 -0.021 0.000 1.111 161 I CA 1.411 62.682 61.300 -0.049 0.000 1.382 161 I CB -0.256 37.715 38.000 -0.048 0.000 1.060 161 I HN 0.283 nan 8.210 nan 0.000 0.418 162 M N -0.221 119.375 119.600 -0.007 0.000 2.618 162 M HA 0.144 4.626 4.480 0.004 0.000 0.240 162 M C 1.506 177.818 176.300 0.020 0.000 1.123 162 M CA 0.815 56.127 55.300 0.021 0.000 1.060 162 M CB -0.627 32.007 32.600 0.057 0.000 1.535 162 M HN 0.452 nan 8.290 nan 0.000 0.507 163 G N 0.772 109.575 108.800 0.005 0.000 2.131 163 G HA2 -0.256 3.706 3.960 0.004 0.000 0.223 163 G HA3 -0.256 3.706 3.960 0.004 0.000 0.223 163 G C 0.613 175.525 174.900 0.019 0.000 0.990 163 G CA 0.187 45.294 45.100 0.012 0.000 0.671 163 G HN 0.511 nan 8.290 nan 0.000 0.521 164 Q N 0.113 119.923 119.800 0.018 0.000 2.403 164 Q HA 0.233 4.575 4.340 0.004 0.000 0.203 164 Q C 1.347 177.363 176.000 0.027 0.000 0.932 164 Q CA 1.042 56.862 55.803 0.028 0.000 0.945 164 Q CB 0.547 29.311 28.738 0.043 0.000 1.045 164 Q HN 0.734 nan 8.270 nan 0.000 0.511 165 T N -3.759 110.808 114.554 0.023 0.000 2.916 165 T HA 0.687 5.039 4.350 0.004 0.000 0.292 165 T C 0.478 175.231 174.700 0.088 0.000 1.064 165 T CA -0.463 61.670 62.100 0.055 0.000 1.011 165 T CB 1.912 70.798 68.868 0.030 0.000 1.152 165 T HN 0.086 nan 8.240 nan 0.000 0.510 166 G N 0.331 109.210 108.800 0.132 0.000 2.531 166 G HA2 0.501 4.463 3.960 0.004 0.000 0.253 166 G HA3 0.501 4.463 3.960 0.004 0.000 0.253 166 G C -0.350 174.684 174.900 0.224 0.000 1.439 166 G CA -0.642 44.541 45.100 0.139 0.000 1.056 166 G HN 0.780 nan 8.290 nan 0.000 0.555 167 Q N -1.038 118.877 119.800 0.191 0.000 2.382 167 Q HA 0.194 4.536 4.340 0.004 0.000 0.229 167 Q C -0.866 175.289 176.000 0.258 0.000 1.006 167 Q CA -0.517 55.429 55.803 0.238 0.000 0.916 167 Q CB 1.364 30.185 28.738 0.139 0.000 1.235 167 Q HN 0.333 nan 8.270 nan 0.000 0.512 168 F N 2.658 122.625 119.950 0.028 0.000 2.506 168 F HA 0.013 4.542 4.527 0.004 0.000 0.371 168 F C 0.545 176.245 175.800 -0.167 0.000 1.078 168 F CA -0.232 57.586 58.000 -0.303 0.000 1.195 168 F CB 0.339 39.041 39.000 -0.496 0.000 1.099 168 F HN 0.322 nan 8.300 nan 0.000 0.548 169 N N 4.098 122.418 118.700 -0.634 0.000 2.439 169 N HA 0.037 4.780 4.740 0.004 0.000 0.249 169 N C 0.814 175.971 175.510 -0.589 0.000 1.003 169 N CA 0.198 52.996 53.050 -0.419 0.000 0.942 169 N CB 1.193 39.503 38.487 -0.294 0.000 1.115 169 N HN 0.760 nan 8.380 nan 0.000 0.505 170 T N 0.218 114.650 114.554 -0.204 0.000 3.035 170 T HA -0.056 4.296 4.350 0.004 0.000 0.268 170 T C 0.889 175.531 174.700 -0.096 0.000 1.109 170 T CA 0.709 62.781 62.100 -0.046 0.000 1.119 170 T CB 0.089 69.023 68.868 0.109 0.000 0.900 170 T HN 0.281 nan 8.240 nan 0.000 0.503 171 D N 2.056 122.382 120.400 -0.123 0.000 2.087 171 D HA -0.093 4.549 4.640 0.004 0.000 0.192 171 D C 2.290 178.510 176.300 -0.133 0.000 0.993 171 D CA 1.893 55.832 54.000 -0.101 0.000 0.828 171 D CB -0.474 40.273 40.800 -0.089 0.000 0.968 171 D HN 0.536 nan 8.370 nan 0.000 0.448 172 V N -2.572 117.216 119.914 -0.209 0.000 3.649 172 V HA 0.125 4.247 4.120 0.004 0.000 0.275 172 V C 0.109 176.013 176.094 -0.317 0.000 1.281 172 V CA -0.028 62.135 62.300 -0.229 0.000 1.143 172 V CB -0.028 31.663 31.823 -0.219 0.000 0.892 172 V HN 0.068 nan 8.190 nan 0.000 0.441 173 Q N 0.111 119.656 119.800 -0.424 0.000 2.481 173 Q HA -0.176 4.166 4.340 0.004 0.000 0.283 173 Q C -0.223 175.340 176.000 -0.729 0.000 1.292 173 Q CA 1.159 56.694 55.803 -0.447 0.000 0.819 173 Q CB -1.777 26.926 28.738 -0.058 0.000 1.202 173 Q HN 0.869 nan 8.270 nan 0.000 0.446 174 K N -0.025 119.705 120.400 -1.118 0.000 2.468 174 K HA 0.454 4.776 4.320 0.004 0.000 0.252 174 K C -0.788 175.434 176.600 -0.630 0.000 0.932 174 K CA -0.726 55.115 56.287 -0.742 0.000 0.794 174 K CB 1.257 33.388 32.500 -0.614 0.000 1.241 174 K HN -0.078 nan 8.250 nan 0.000 0.428 175 Y N 0.382 120.744 120.300 0.103 0.000 2.411 175 Y HA 0.133 4.685 4.550 0.004 0.000 0.333 175 Y C 1.433 177.422 175.900 0.147 0.000 1.186 175 Y CA 0.328 58.536 58.100 0.180 0.000 1.381 175 Y CB 0.640 39.268 38.460 0.279 0.000 1.273 175 Y HN 0.685 nan 8.280 nan 0.000 0.546 176 G N 2.029 110.973 108.800 0.241 0.000 2.432 176 G HA2 0.142 4.105 3.960 0.004 0.000 0.239 176 G HA3 0.142 4.105 3.960 0.004 0.000 0.239 176 G C 0.396 175.396 174.900 0.168 0.000 1.291 176 G CA 0.123 45.316 45.100 0.156 0.000 0.863 176 G HN 0.932 nan 8.290 nan 0.000 0.560 177 N N -1.114 117.664 118.700 0.130 0.000 2.984 177 N HA -0.194 4.548 4.740 0.004 0.000 0.227 177 N C 0.014 175.574 175.510 0.083 0.000 0.903 177 N CA 0.936 54.042 53.050 0.094 0.000 0.995 177 N CB -1.459 37.075 38.487 0.077 0.000 1.065 177 N HN 0.540 nan 8.380 nan 0.000 0.585 178 I N 1.083 121.719 120.570 0.111 0.000 2.353 178 I HA 0.193 4.365 4.170 0.004 0.000 0.293 178 I C 0.540 176.657 176.117 0.001 0.000 0.992 178 I CA -0.663 60.627 61.300 -0.018 0.000 1.268 178 I CB 1.482 39.366 38.000 -0.193 0.000 1.387 178 I HN 0.088 nan 8.210 nan 0.000 0.478 179 E N 6.265 126.444 120.200 -0.036 0.000 2.044 179 E HA 0.193 4.545 4.350 0.004 0.000 0.282 179 E C -1.592 175.004 176.600 -0.006 0.000 1.031 179 E CA -0.225 56.201 56.400 0.044 0.000 0.824 179 E CB 0.240 29.971 29.700 0.052 0.000 1.076 179 E HN 0.212 nan 8.360 nan 0.000 0.395 180 Y N 4.405 124.733 120.300 0.046 0.000 2.350 180 Y HA 0.266 4.818 4.550 0.004 0.000 0.340 180 Y C 0.263 176.166 175.900 0.006 0.000 1.006 180 Y CA -0.435 57.687 58.100 0.038 0.000 1.166 180 Y CB 0.913 39.395 38.460 0.037 0.000 1.168 180 Y HN 0.386 nan 8.280 nan 0.000 0.502 181 M N 5.155 124.821 119.600 0.111 0.000 2.055 181 M HA 0.382 4.864 4.480 0.004 0.000 0.347 181 M C -0.323 175.977 176.300 -0.000 0.000 1.123 181 M CA -0.307 54.999 55.300 0.012 0.000 1.035 181 M CB 0.640 33.202 32.600 -0.064 0.000 1.484 181 M HN 0.504 nan 8.290 nan 0.000 0.428 182 R N 1.711 122.211 120.500 -0.001 0.000 2.489 182 R HA 0.241 4.583 4.340 0.004 0.000 0.287 182 R C -0.845 175.416 176.300 -0.065 0.000 1.053 182 R CA -0.017 56.074 56.100 -0.015 0.000 1.036 182 R CB 0.329 30.619 30.300 -0.016 0.000 0.966 182 R HN 0.660 nan 8.270 nan 0.000 0.432 183 C N 2.735 121.999 119.300 -0.060 0.000 2.316 183 C HA 0.437 4.899 4.460 0.004 0.000 0.324 183 C C 0.440 175.349 174.990 -0.136 0.000 1.226 183 C CA -0.622 58.355 59.018 -0.068 0.000 1.450 183 C CB 0.675 28.411 27.740 -0.007 0.000 2.123 183 C HN 0.882 nan 8.230 nan 0.000 0.454 184 T N 0.420 114.702 114.554 -0.453 0.000 2.887 184 T HA 0.532 4.884 4.350 0.004 0.000 0.292 184 T C -2.453 171.420 174.700 -1.379 0.000 1.087 184 T CA -1.570 60.148 62.100 -0.638 0.000 1.009 184 T CB 1.917 70.604 68.868 -0.301 0.000 1.203 184 T HN 0.112 nan 8.240 nan 0.000 0.518 185 P HA -0.033 nan 4.420 nan 0.000 0.216 185 P C 0.980 177.986 177.300 -0.490 0.000 1.150 185 P CA 1.041 63.523 63.100 -1.029 0.000 0.837 185 P CB 0.022 31.388 31.700 -0.557 0.000 0.786 186 E N -0.515 119.494 120.200 -0.318 0.000 2.338 186 E HA -0.127 4.226 4.350 0.004 0.000 0.197 186 E C 1.041 177.548 176.600 -0.154 0.000 1.007 186 E CA 0.956 57.256 56.400 -0.166 0.000 0.849 186 E CB -0.900 28.739 29.700 -0.102 0.000 0.774 186 E HN 0.481 nan 8.360 nan 0.000 0.506 187 N N -1.251 117.313 118.700 -0.227 0.000 2.204 187 N HA 0.138 4.880 4.740 0.004 0.000 0.219 187 N C 0.758 176.204 175.510 -0.106 0.000 1.151 187 N CA 0.397 53.368 53.050 -0.132 0.000 0.867 187 N CB 0.638 39.073 38.487 -0.086 0.000 1.043 187 N HN 0.042 nan 8.380 nan 0.000 0.516 188 G N 0.203 108.876 108.800 -0.210 0.000 2.176 188 G HA2 -0.311 3.651 3.960 0.004 0.000 0.252 188 G HA3 -0.311 3.651 3.960 0.004 0.000 0.252 188 G C 0.034 174.981 174.900 0.080 0.000 1.024 188 G CA -0.079 44.990 45.100 -0.052 0.000 0.755 188 G HN 0.337 nan 8.290 nan 0.000 0.507 189 F N -3.072 116.858 119.950 -0.033 0.000 3.090 189 F HA -0.158 4.372 4.527 0.004 0.000 0.282 189 F C 0.510 176.352 175.800 0.070 0.000 0.923 189 F CA 1.392 59.356 58.000 -0.060 0.000 0.977 189 F CB -1.981 36.934 39.000 -0.141 0.000 0.954 189 F HN 0.599 nan 8.300 nan 0.000 0.695 190 F N 1.741 121.717 119.950 0.043 0.000 2.547 190 F HA 0.685 5.214 4.527 0.004 0.000 0.316 190 F C -2.519 173.293 175.800 0.020 0.000 1.121 190 F CA -2.975 55.077 58.000 0.086 0.000 0.911 190 F CB 1.598 40.650 39.000 0.086 0.000 1.179 190 F HN -0.336 nan 8.300 nan 0.000 0.443 191 P HA 0.002 nan 4.420 nan 0.000 0.267 191 P C -0.933 176.209 177.300 -0.264 0.000 1.200 191 P CA 0.125 62.982 63.100 -0.405 0.000 0.772 191 P CB 0.544 31.933 31.700 -0.518 0.000 0.855 192 D N 2.507 122.825 120.400 -0.136 0.000 2.402 192 D HA 0.050 4.692 4.640 0.004 0.000 0.235 192 D C 1.152 177.366 176.300 -0.143 0.000 1.226 192 D CA 0.043 53.999 54.000 -0.073 0.000 0.918 192 D CB -0.085 40.692 40.800 -0.037 0.000 1.043 192 D HN 0.205 nan 8.370 nan 0.000 0.506 193 L N 2.602 123.703 121.223 -0.203 0.000 2.191 193 L HA -0.198 4.144 4.340 0.004 0.000 0.212 193 L C 2.469 179.265 176.870 -0.122 0.000 1.103 193 L CA 1.183 55.798 54.840 -0.375 0.000 0.769 193 L CB -0.501 41.213 42.059 -0.575 0.000 0.908 193 L HN 0.385 nan 8.230 nan 0.000 0.438 194 S N -1.441 114.254 115.700 -0.009 0.000 2.469 194 S HA -0.158 4.314 4.470 0.004 0.000 0.238 194 S C 1.831 176.462 174.600 0.052 0.000 0.998 194 S CA 1.310 59.545 58.200 0.058 0.000 0.957 194 S CB -0.717 62.509 63.200 0.043 0.000 0.764 194 S HN 0.594 nan 8.310 nan 0.000 0.514 195 T N -1.183 113.379 114.554 0.013 0.000 3.069 195 T HA 0.364 4.716 4.350 0.004 0.000 0.252 195 T C 0.250 174.966 174.700 0.027 0.000 1.053 195 T CA -0.296 61.814 62.100 0.017 0.000 0.964 195 T CB -0.144 68.721 68.868 -0.004 0.000 1.005 195 T HN 0.149 nan 8.240 nan 0.000 0.532 196 V N 2.271 122.203 119.914 0.029 0.000 2.383 196 V HA 0.665 4.787 4.120 0.004 0.000 0.275 196 V C 1.255 177.479 176.094 0.216 0.000 1.036 196 V CA -0.936 61.403 62.300 0.064 0.000 0.889 196 V CB 0.801 32.566 31.823 -0.096 0.000 0.985 196 V HN 0.553 nan 8.190 nan 0.000 0.459 197 G N 3.896 112.786 108.800 0.150 0.000 2.594 197 G HA2 0.241 4.203 3.960 0.004 0.000 0.243 197 G HA3 0.241 4.203 3.960 0.004 0.000 0.243 197 G C 0.070 175.052 174.900 0.137 0.000 1.229 197 G CA -0.415 44.758 45.100 0.123 0.000 0.843 197 G HN 0.632 nan 8.290 nan 0.000 0.578 198 R N -0.008 120.519 120.500 0.045 0.000 2.491 198 R HA 0.315 4.657 4.340 0.004 0.000 0.283 198 R C 0.177 176.469 176.300 -0.012 0.000 1.072 198 R CA 0.400 56.479 56.100 -0.034 0.000 1.048 198 R CB 0.353 30.595 30.300 -0.097 0.000 0.983 198 R HN 0.710 nan 8.270 nan 0.000 0.450 199 T N -1.005 113.534 114.554 -0.026 0.000 2.838 199 T HA 0.256 4.609 4.350 0.004 0.000 0.292 199 T C 0.356 175.008 174.700 -0.081 0.000 1.113 199 T CA -0.922 61.158 62.100 -0.034 0.000 1.008 199 T CB 1.563 70.423 68.868 -0.012 0.000 1.259 199 T HN 0.427 nan 8.240 nan 0.000 0.520 200 D N -0.113 120.226 120.400 -0.103 0.000 2.137 200 D HA 0.119 4.762 4.640 0.004 0.000 0.202 200 D C 0.595 176.755 176.300 -0.235 0.000 0.970 200 D CA 1.065 54.977 54.000 -0.146 0.000 0.837 200 D CB 0.217 40.929 40.800 -0.146 0.000 0.981 200 D HN 0.406 nan 8.370 nan 0.000 0.475 201 I N 1.196 121.596 120.570 -0.284 0.000 2.530 201 I HA 0.356 4.528 4.170 0.004 0.000 0.297 201 I C -0.064 175.873 176.117 -0.300 0.000 1.011 201 I CA -0.769 60.263 61.300 -0.446 0.000 1.107 201 I CB 1.935 39.495 38.000 -0.734 0.000 1.285 201 I HN -0.213 nan 8.210 nan 0.000 0.436 202 I N 5.365 125.748 120.570 -0.313 0.000 2.382 202 I HA 0.308 4.480 4.170 0.004 0.000 0.285 202 I C -0.735 175.235 176.117 -0.245 0.000 1.007 202 I CA -0.375 60.838 61.300 -0.146 0.000 1.142 202 I CB 1.013 39.013 38.000 0.000 0.000 1.289 202 I HN 0.229 nan 8.210 nan 0.000 0.453 203 F N 6.431 126.301 119.950 -0.133 0.000 2.438 203 F HA 0.380 4.909 4.527 0.004 0.000 0.356 203 F C -0.208 175.489 175.800 -0.171 0.000 1.099 203 F CA -0.147 57.669 58.000 -0.306 0.000 1.185 203 F CB 0.669 39.259 39.000 -0.683 0.000 1.115 203 F HN 0.274 nan 8.300 nan 0.000 0.526 204 F N 4.483 124.358 119.950 -0.126 0.000 2.579 204 F HA 0.450 4.979 4.527 0.004 0.000 0.325 204 F C -1.024 174.665 175.800 -0.185 0.000 1.162 204 F CA -1.137 56.818 58.000 -0.076 0.000 0.946 204 F CB 0.886 39.910 39.000 0.039 0.000 1.211 204 F HN 0.511 nan 8.300 nan 0.000 0.447 205 C N 5.097 124.078 119.300 -0.530 0.000 2.303 205 C HA 0.871 5.333 4.460 0.004 0.000 0.326 205 C C -0.677 174.029 174.990 -0.473 0.000 1.285 205 C CA -0.069 58.721 59.018 -0.381 0.000 1.675 205 C CB 0.095 27.776 27.740 -0.099 0.000 2.289 205 C HN 0.843 nan 8.230 nan 0.000 0.512 206 S N 6.646 122.126 115.700 -0.366 0.000 2.603 206 S HA 0.615 5.088 4.470 0.004 0.000 0.274 206 S C -3.034 171.561 174.600 -0.009 0.000 1.168 206 S CA -0.607 57.524 58.200 -0.116 0.000 0.963 206 S CB 1.681 64.995 63.200 0.189 0.000 1.078 206 S HN 0.692 nan 8.310 nan 0.000 0.477 207 P HA 0.106 nan 4.420 nan 0.000 0.266 207 P C -0.575 176.670 177.300 -0.093 0.000 1.195 207 P CA -0.178 62.924 63.100 0.003 0.000 0.768 207 P CB 0.324 32.046 31.700 0.036 0.000 0.838 208 N N 2.873 121.438 118.700 -0.225 0.000 2.520 208 N HA 0.008 4.750 4.740 0.004 0.000 0.273 208 N C -0.500 174.747 175.510 -0.437 0.000 1.155 208 N CA -0.102 52.742 53.050 -0.344 0.000 0.967 208 N CB 0.200 38.422 38.487 -0.441 0.000 1.092 208 N HN 0.274 nan 8.380 nan 0.000 0.457 209 N N 3.848 122.292 118.700 -0.427 0.000 2.444 209 N HA 0.314 5.057 4.740 0.004 0.000 0.262 209 N C -2.087 172.982 175.510 -0.735 0.000 0.974 209 N CA -2.136 50.526 53.050 -0.647 0.000 0.933 209 N CB 1.566 39.813 38.487 -0.399 0.000 1.137 209 N HN 0.401 nan 8.380 nan 0.000 0.498 210 P HA 0.099 nan 4.420 nan 0.000 0.264 210 P C 0.712 177.170 177.300 -1.404 0.000 1.259 210 P CA 0.408 62.583 63.100 -1.543 0.000 0.841 210 P CB 0.213 30.606 31.700 -2.179 0.000 1.232 211 T N -4.566 109.128 114.554 -1.434 0.000 3.055 211 T HA 0.198 4.550 4.350 0.004 0.000 0.265 211 T C 1.727 175.927 174.700 -0.834 0.000 1.111 211 T CA 1.088 62.238 62.100 -1.584 0.000 1.118 211 T CB -1.174 66.765 68.868 -1.548 0.000 0.909 211 T HN 0.190 nan 8.240 nan 0.000 0.501 212 G N 1.401 109.852 108.800 -0.580 0.000 2.212 212 G HA2 -0.129 3.833 3.960 0.004 0.000 0.266 212 G HA3 -0.129 3.833 3.960 0.004 0.000 0.266 212 G C 0.323 175.054 174.900 -0.281 0.000 0.978 212 G CA 0.034 44.927 45.100 -0.344 0.000 0.632 212 G HN 1.298 nan 8.290 nan 0.000 0.537 213 A N 0.189 122.794 122.820 -0.359 0.000 2.454 213 A HA 0.785 5.107 4.320 0.004 0.000 0.260 213 A C 0.683 178.225 177.584 -0.070 0.000 1.106 213 A CA 1.032 52.949 52.037 -0.200 0.000 0.780 213 A CB 0.569 19.455 19.000 -0.191 0.000 1.044 213 A HN 2.038 nan 8.150 nan 0.000 0.498 214 A N 2.598 125.427 122.820 0.015 0.000 2.276 214 A HA 0.682 5.004 4.320 0.004 0.000 0.316 214 A C 0.592 178.259 177.584 0.139 0.000 1.229 214 A CA 0.048 52.136 52.037 0.086 0.000 0.851 214 A CB 0.420 19.472 19.000 0.087 0.000 1.165 214 A HN 2.044 nan 8.150 nan 0.000 0.513 215 A N 2.633 125.592 122.820 0.232 0.000 2.488 215 A HA 0.516 4.838 4.320 0.004 0.000 0.249 215 A C 1.046 178.673 177.584 0.071 0.000 1.083 215 A CA 0.505 52.664 52.037 0.202 0.000 0.768 215 A CB -0.456 18.775 19.000 0.385 0.000 1.017 215 A HN 1.508 nan 8.150 nan 0.000 0.496 216 T N 0.204 114.734 114.554 -0.040 0.000 2.766 216 T HA 0.230 4.583 4.350 0.004 0.000 0.295 216 T C 1.264 175.917 174.700 -0.080 0.000 1.024 216 T CA 0.049 62.119 62.100 -0.051 0.000 1.018 216 T CB 0.605 69.426 68.868 -0.079 0.000 1.002 216 T HN 0.719 nan 8.240 nan 0.000 0.532 217 R N 0.324 120.792 120.500 -0.053 0.000 2.103 217 R HA -0.154 4.188 4.340 0.004 0.000 0.242 217 R C 2.023 178.263 176.300 -0.100 0.000 1.142 217 R CA 1.960 58.023 56.100 -0.061 0.000 0.960 217 R CB -0.332 29.948 30.300 -0.035 0.000 0.858 217 R HN 0.757 nan 8.270 nan 0.000 0.439 218 E N 0.591 120.724 120.200 -0.112 0.000 2.077 218 E HA -0.193 4.160 4.350 0.004 0.000 0.193 218 E C 2.039 178.505 176.600 -0.223 0.000 0.989 218 E CA 1.386 57.707 56.400 -0.132 0.000 0.800 218 E CB -0.307 29.328 29.700 -0.110 0.000 0.746 218 E HN 0.493 nan 8.360 nan 0.000 0.452 219 Q N 0.198 119.776 119.800 -0.370 0.000 2.061 219 Q HA -0.081 4.261 4.340 0.004 0.000 0.204 219 Q C 2.301 178.019 176.000 -0.469 0.000 0.984 219 Q CA 1.175 56.520 55.803 -0.764 0.000 0.846 219 Q CB -0.273 27.677 28.738 -1.313 0.000 0.902 219 Q HN 0.265 nan 8.270 nan 0.000 0.421 220 L N 0.137 121.198 121.223 -0.269 0.000 2.131 220 L HA -0.168 4.174 4.340 0.004 0.000 0.210 220 L C 2.307 179.094 176.870 -0.137 0.000 1.092 220 L CA 1.007 55.742 54.840 -0.175 0.000 0.759 220 L CB -0.536 41.438 42.059 -0.141 0.000 0.903 220 L HN 0.312 nan 8.230 nan 0.000 0.435 221 T N -0.933 113.549 114.554 -0.120 0.000 2.746 221 T HA -0.217 4.135 4.350 0.004 0.000 0.267 221 T C 1.879 176.554 174.700 -0.041 0.000 1.039 221 T CA 1.228 63.284 62.100 -0.074 0.000 1.142 221 T CB -0.134 68.697 68.868 -0.063 0.000 0.866 221 T HN 0.397 nan 8.240 nan 0.000 0.444 222 Q N 0.179 119.951 119.800 -0.047 0.000 2.084 222 Q HA -0.060 4.283 4.340 0.004 0.000 0.202 222 Q C 2.336 178.384 176.000 0.081 0.000 0.978 222 Q CA 1.017 56.835 55.803 0.025 0.000 0.844 222 Q CB -0.366 28.395 28.738 0.038 0.000 0.898 222 Q HN 0.307 nan 8.270 nan 0.000 0.426 223 L N 0.138 121.393 121.223 0.053 0.000 2.012 223 L HA -0.180 4.163 4.340 0.004 0.000 0.210 223 L C 2.142 179.037 176.870 0.043 0.000 1.073 223 L CA 1.509 56.358 54.840 0.015 0.000 0.748 223 L CB -0.468 41.494 42.059 -0.163 0.000 0.891 223 L HN 0.003 nan 8.230 nan 0.000 0.431 224 V N -0.409 119.497 119.914 -0.013 0.000 2.358 224 V HA -0.269 3.853 4.120 0.004 0.000 0.246 224 V C 2.450 178.560 176.094 0.026 0.000 1.047 224 V CA 1.920 64.212 62.300 -0.014 0.000 1.035 224 V CB -0.624 31.171 31.823 -0.046 0.000 0.658 224 V HN 0.499 nan 8.190 nan 0.000 0.452 225 E N -0.449 119.776 120.200 0.042 0.000 2.070 225 E HA -0.283 4.069 4.350 0.004 0.000 0.197 225 E C 2.038 178.693 176.600 0.091 0.000 1.004 225 E CA 1.861 58.293 56.400 0.053 0.000 0.805 225 E CB -0.301 29.430 29.700 0.053 0.000 0.744 225 E HN 0.623 nan 8.360 nan 0.000 0.451 226 F N 1.431 121.364 119.950 -0.028 0.000 2.102 226 F HA -0.199 4.330 4.527 0.004 0.000 0.298 226 F C 2.276 178.050 175.800 -0.042 0.000 1.105 226 F CA 1.556 59.539 58.000 -0.029 0.000 1.239 226 F CB -0.365 38.619 39.000 -0.027 0.000 0.991 226 F HN -0.045 nan 8.300 nan 0.000 0.474 227 A N 0.080 122.939 122.820 0.065 0.000 1.940 227 A HA -0.268 4.055 4.320 0.004 0.000 0.219 227 A C 2.224 179.737 177.584 -0.118 0.000 1.176 227 A CA 2.042 54.033 52.037 -0.076 0.000 0.631 227 A CB -0.892 18.102 19.000 -0.010 0.000 0.814 227 A HN 0.506 nan 8.150 nan 0.000 0.446 228 K N 0.595 120.954 120.400 -0.068 0.000 2.026 228 K HA -0.218 4.104 4.320 0.004 0.000 0.208 228 K C 2.050 178.596 176.600 -0.091 0.000 1.048 228 K CA 1.971 58.220 56.287 -0.064 0.000 0.929 228 K CB -0.214 32.266 32.500 -0.033 0.000 0.713 228 K HN 0.569 nan 8.250 nan 0.000 0.439 229 K N -0.386 119.946 120.400 -0.113 0.000 2.148 229 K HA -0.057 4.265 4.320 0.004 0.000 0.204 229 K C 1.355 177.845 176.600 -0.182 0.000 1.050 229 K CA 1.743 57.954 56.287 -0.127 0.000 0.942 229 K CB -0.107 32.330 32.500 -0.105 0.000 0.724 229 K HN 0.028 nan 8.250 nan 0.000 0.446 230 N N 0.589 119.111 118.700 -0.296 0.000 2.467 230 N HA 0.062 4.804 4.740 0.004 0.000 0.184 230 N C 0.329 175.724 175.510 -0.192 0.000 1.106 230 N CA 0.970 53.837 53.050 -0.305 0.000 0.892 230 N CB 0.544 38.710 38.487 -0.534 0.000 0.969 230 N HN 0.537 nan 8.380 nan 0.000 0.454 231 G N 0.386 109.099 108.800 -0.145 0.000 2.323 231 G HA2 -0.270 3.692 3.960 0.004 0.000 0.292 231 G HA3 -0.270 3.692 3.960 0.004 0.000 0.292 231 G C -0.175 174.667 174.900 -0.097 0.000 1.040 231 G CA 0.575 45.619 45.100 -0.093 0.000 0.942 231 G HN 0.302 nan 8.290 nan 0.000 0.506 232 S N -1.065 114.559 115.700 -0.127 0.000 2.687 232 S HA 0.748 5.220 4.470 0.004 0.000 0.283 232 S C 0.469 174.998 174.600 -0.118 0.000 1.170 232 S CA -0.588 57.535 58.200 -0.129 0.000 1.008 232 S CB 1.585 64.701 63.200 -0.139 0.000 1.026 232 S HN 0.377 nan 8.310 nan 0.000 0.541 233 I N 1.778 122.250 120.570 -0.163 0.000 2.339 233 I HA 0.351 4.523 4.170 0.004 0.000 0.290 233 I C -0.666 175.333 176.117 -0.197 0.000 0.994 233 I CA -0.385 60.817 61.300 -0.163 0.000 1.191 233 I CB 0.924 38.818 38.000 -0.176 0.000 1.343 233 I HN 0.427 nan 8.210 nan 0.000 0.458 234 I N 6.808 127.301 120.570 -0.127 0.000 2.416 234 I HA 0.128 4.300 4.170 0.004 0.000 0.288 234 I C -0.133 175.907 176.117 -0.129 0.000 1.051 234 I CA -0.390 60.839 61.300 -0.118 0.000 1.375 234 I CB 1.035 39.000 38.000 -0.058 0.000 1.407 234 I HN 0.226 nan 8.210 nan 0.000 0.516 235 V N 7.876 127.649 119.914 -0.234 0.000 2.318 235 V HA 0.128 4.251 4.120 0.004 0.000 0.271 235 V C -0.539 175.553 176.094 -0.002 0.000 1.030 235 V CA -0.528 61.667 62.300 -0.174 0.000 0.844 235 V CB 0.563 32.140 31.823 -0.411 0.000 1.015 235 V HN 0.438 nan 8.190 nan 0.000 0.460 236 Y N 4.048 124.300 120.300 -0.080 0.000 2.335 236 Y HA 0.451 5.003 4.550 0.003 0.000 0.339 236 Y C 0.105 176.001 175.900 -0.007 0.000 0.987 236 Y CA -0.735 57.354 58.100 -0.019 0.000 1.140 236 Y CB 1.178 39.587 38.460 -0.085 0.000 1.173 236 Y HN 0.627 nan 8.280 nan 0.000 0.486 237 D N 3.775 123.976 120.400 -0.332 0.000 2.412 237 D HA 0.101 4.744 4.640 0.004 0.000 0.224 237 D C -0.027 176.050 176.300 -0.371 0.000 1.093 237 D CA -0.071 53.789 54.000 -0.234 0.000 0.850 237 D CB 0.968 41.743 40.800 -0.040 0.000 1.046 237 D HN 0.603 nan 8.370 nan 0.000 0.507 238 S N 2.108 117.658 115.700 -0.251 0.000 2.583 238 S HA 0.259 4.732 4.470 0.004 0.000 0.239 238 S C 1.626 176.121 174.600 -0.175 0.000 0.966 238 S CA -0.049 58.071 58.200 -0.134 0.000 0.973 238 S CB 0.563 63.816 63.200 0.089 0.000 0.794 238 S HN 0.379 nan 8.310 nan 0.000 0.463 239 A N 0.900 123.509 122.820 -0.351 0.000 2.032 239 A HA -0.023 4.299 4.320 0.004 0.000 0.221 239 A C 1.215 178.405 177.584 -0.655 0.000 1.165 239 A CA 1.113 52.762 52.037 -0.647 0.000 0.645 239 A CB -0.768 17.752 19.000 -0.799 0.000 0.807 239 A HN 0.720 nan 8.150 nan 0.000 0.453 240 Y N -1.532 118.779 120.300 0.018 0.000 2.584 240 Y HA 0.469 5.021 4.550 0.003 0.000 0.254 240 Y C 2.143 178.262 175.900 0.364 0.000 1.177 240 Y CA -0.274 57.964 58.100 0.228 0.000 1.216 240 Y CB -0.302 38.160 38.460 0.004 0.000 1.172 240 Y HN 0.268 nan 8.280 nan 0.000 0.529 241 A N 0.397 123.444 122.820 0.379 0.000 1.940 241 A HA -0.204 4.118 4.320 0.004 0.000 0.219 241 A C 2.052 179.769 177.584 0.222 0.000 1.176 241 A CA 1.561 53.767 52.037 0.283 0.000 0.631 241 A CB -0.366 18.776 19.000 0.237 0.000 0.814 241 A HN 0.278 nan 8.150 nan 0.000 0.446 242 M N -1.466 118.223 119.600 0.149 0.000 2.549 242 M HA -0.056 4.426 4.480 0.004 0.000 0.260 242 M C 1.060 177.285 176.300 -0.125 0.000 1.076 242 M CA 0.762 55.947 55.300 -0.193 0.000 1.090 242 M CB -1.344 30.696 32.600 -0.934 0.000 1.418 242 M HN 0.569 nan 8.290 nan 0.000 0.486 243 Y N -1.021 119.352 120.300 0.122 0.000 2.529 243 Y HA 0.128 4.680 4.550 0.004 0.000 0.290 243 Y C 1.023 176.955 175.900 0.054 0.000 1.177 243 Y CA -0.452 57.701 58.100 0.089 0.000 1.305 243 Y CB -0.435 38.087 38.460 0.104 0.000 1.047 243 Y HN 0.110 nan 8.280 nan 0.000 0.522 244 M N -0.303 119.397 119.600 0.167 0.000 2.284 244 M HA -0.037 4.445 4.480 0.004 0.000 0.351 244 M C 1.058 177.406 176.300 0.080 0.000 1.443 244 M CA 0.695 56.067 55.300 0.121 0.000 1.031 244 M CB 0.620 33.286 32.600 0.111 0.000 1.893 244 M HN 0.014 nan 8.290 nan 0.000 0.456 245 S N 1.832 117.575 115.700 0.070 0.000 2.517 245 S HA 0.126 4.598 4.470 0.004 0.000 0.228 245 S C -0.042 174.586 174.600 0.047 0.000 1.060 245 S CA -0.112 58.119 58.200 0.051 0.000 0.937 245 S CB 0.147 63.373 63.200 0.044 0.000 0.840 245 S HN 0.756 nan 8.310 nan 0.000 0.546 246 D N 2.392 122.821 120.400 0.048 0.000 2.378 246 D HA 0.065 4.707 4.640 0.004 0.000 0.238 246 D C -0.209 176.118 176.300 0.045 0.000 1.180 246 D CA 0.291 54.317 54.000 0.043 0.000 0.895 246 D CB 0.249 41.076 40.800 0.045 0.000 1.192 246 D HN 0.061 nan 8.370 nan 0.000 0.438 247 D N 0.909 121.330 120.400 0.036 0.000 2.713 247 D HA 0.054 4.696 4.640 0.004 0.000 0.229 247 D C -0.817 175.504 176.300 0.035 0.000 1.136 247 D CA -0.226 53.794 54.000 0.033 0.000 1.010 247 D CB -0.889 39.925 40.800 0.024 0.000 1.084 247 D HN 0.232 nan 8.370 nan 0.000 0.495 248 N N 1.107 119.836 118.700 0.048 0.000 2.404 248 N HA 0.484 5.226 4.740 0.004 0.000 0.297 248 N C -2.542 173.009 175.510 0.069 0.000 1.163 248 N CA -1.723 51.359 53.050 0.054 0.000 0.864 248 N CB 1.397 39.926 38.487 0.070 0.000 1.247 248 N HN 0.043 nan 8.380 nan 0.000 0.510 249 P HA 0.120 nan 4.420 nan 0.000 0.269 249 P C -0.184 177.195 177.300 0.131 0.000 1.209 249 P CA 0.011 63.156 63.100 0.075 0.000 0.776 249 P CB 0.935 32.656 31.700 0.035 0.000 0.876 250 R N 0.030 120.615 120.500 0.141 0.000 2.254 250 R HA 0.182 4.524 4.340 0.004 0.000 0.193 250 R C 0.581 177.039 176.300 0.262 0.000 0.929 250 R CA 0.376 56.594 56.100 0.196 0.000 1.038 250 R CB 0.370 30.765 30.300 0.158 0.000 1.009 250 R HN 0.392 nan 8.270 nan 0.000 0.512 251 S N 0.016 115.833 115.700 0.196 0.000 2.500 251 S HA 0.190 4.662 4.470 0.004 0.000 0.301 251 S C 0.696 175.189 174.600 -0.179 0.000 1.092 251 S CA -0.661 57.639 58.200 0.167 0.000 1.030 251 S CB 1.450 64.883 63.200 0.389 0.000 1.031 251 S HN 0.115 nan 8.310 nan 0.000 0.483 252 I N 4.531 124.662 120.570 -0.732 0.000 2.300 252 I HA -0.101 4.071 4.170 0.004 0.000 0.252 252 I C 1.027 176.852 176.117 -0.487 0.000 1.119 252 I CA 1.797 62.546 61.300 -0.918 0.000 1.384 252 I CB -0.379 36.849 38.000 -1.286 0.000 1.062 252 I HN 0.762 nan 8.210 nan 0.000 0.426 253 F N 0.742 120.662 119.950 -0.050 0.000 2.604 253 F HA -0.049 4.480 4.527 0.004 0.000 0.298 253 F C 2.242 178.054 175.800 0.019 0.000 1.131 253 F CA 0.687 58.689 58.000 0.003 0.000 1.457 253 F CB -1.074 37.964 39.000 0.063 0.000 1.095 253 F HN 0.203 nan 8.300 nan 0.000 0.574 254 E N 0.197 120.478 120.200 0.135 0.000 2.333 254 E HA -0.128 4.225 4.350 0.004 0.000 0.198 254 E C 0.322 176.939 176.600 0.029 0.000 1.007 254 E CA 0.445 56.893 56.400 0.080 0.000 0.845 254 E CB -0.002 29.731 29.700 0.056 0.000 0.766 254 E HN 0.187 nan 8.360 nan 0.000 0.507 255 I N 2.705 123.269 120.570 -0.010 0.000 2.301 255 I HA 0.165 4.338 4.170 0.004 0.000 0.292 255 I C -2.262 173.861 176.117 0.011 0.000 1.046 255 I CA -3.336 57.948 61.300 -0.026 0.000 1.282 255 I CB -0.022 37.929 38.000 -0.081 0.000 1.409 255 I HN -0.296 nan 8.210 nan 0.000 0.484 256 P HA 0.171 nan 4.420 nan 0.000 0.266 256 P C 1.003 178.311 177.300 0.014 0.000 1.195 256 P CA 0.666 63.779 63.100 0.021 0.000 0.768 256 P CB 0.716 32.422 31.700 0.011 0.000 0.838 257 G N 2.159 110.972 108.800 0.022 0.000 2.268 257 G HA2 -0.353 3.609 3.960 0.004 0.000 0.240 257 G HA3 -0.353 3.609 3.960 0.004 0.000 0.240 257 G C 1.273 176.190 174.900 0.029 0.000 1.010 257 G CA 0.586 45.695 45.100 0.015 0.000 0.618 257 G HN 0.677 nan 8.290 nan 0.000 0.516 258 A N 1.244 124.092 122.820 0.047 0.000 1.940 258 A HA -0.004 4.319 4.320 0.004 0.000 0.219 258 A C 2.098 179.784 177.584 0.169 0.000 1.176 258 A CA 2.451 54.528 52.037 0.067 0.000 0.631 258 A CB -0.462 18.558 19.000 0.034 0.000 0.814 258 A HN 1.114 nan 8.150 nan 0.000 0.446 259 E N 0.514 120.822 120.200 0.180 0.000 2.401 259 E HA -0.200 4.152 4.350 0.004 0.000 0.199 259 E C 1.175 177.802 176.600 0.044 0.000 1.023 259 E CA 1.482 57.947 56.400 0.107 0.000 0.859 259 E CB -0.390 29.307 29.700 -0.006 0.000 0.780 259 E HN 0.773 nan 8.360 nan 0.000 0.523 260 E N 0.059 120.279 120.200 0.034 0.000 2.400 260 E HA 0.004 4.356 4.350 0.004 0.000 0.195 260 E C 1.454 178.051 176.600 -0.005 0.000 1.012 260 E CA 0.796 57.198 56.400 0.004 0.000 0.875 260 E CB 0.767 30.466 29.700 -0.002 0.000 0.859 260 E HN 0.299 nan 8.360 nan 0.000 0.498 261 V N -4.274 115.645 119.914 0.007 0.000 3.392 261 V HA 0.567 4.689 4.120 0.004 0.000 0.294 261 V C 0.088 176.170 176.094 -0.020 0.000 1.561 261 V CA -0.166 62.122 62.300 -0.020 0.000 1.056 261 V CB 0.670 32.472 31.823 -0.034 0.000 0.882 261 V HN 0.033 nan 8.190 nan 0.000 0.440 262 A N 2.061 124.900 122.820 0.031 0.000 2.475 262 A HA 0.983 5.305 4.320 0.004 0.000 0.301 262 A C -0.664 176.999 177.584 0.133 0.000 1.059 262 A CA -0.577 51.467 52.037 0.012 0.000 0.710 262 A CB 2.066 20.992 19.000 -0.124 0.000 1.288 262 A HN 0.723 nan 8.150 nan 0.000 0.408 263 M N 0.127 119.765 119.600 0.062 0.000 2.727 263 M HA 0.869 5.352 4.480 0.004 0.000 0.300 263 M C -0.643 175.691 176.300 0.056 0.000 1.246 263 M CA -0.512 54.878 55.300 0.150 0.000 0.835 263 M CB 2.032 34.644 32.600 0.021 0.000 1.755 263 M HN 0.680 nan 8.290 nan 0.000 0.473 264 E N 0.418 120.697 120.200 0.132 0.000 2.272 264 E HA 0.519 4.871 4.350 0.004 0.000 0.269 264 E C -1.662 174.970 176.600 0.053 0.000 0.877 264 E CA -0.596 55.866 56.400 0.104 0.000 0.755 264 E CB 2.538 32.323 29.700 0.140 0.000 1.192 264 E HN 0.804 nan 8.360 nan 0.000 0.422 265 T N 1.924 116.456 114.554 -0.036 0.000 2.823 265 T HA 0.777 5.130 4.350 0.004 0.000 0.279 265 T C -0.811 173.671 174.700 -0.364 0.000 0.998 265 T CA -0.452 61.542 62.100 -0.176 0.000 0.994 265 T CB 1.474 70.287 68.868 -0.090 0.000 0.960 265 T HN 0.564 nan 8.240 nan 0.000 0.448 266 A N 1.857 124.232 122.820 -0.743 0.000 2.564 266 A HA 0.962 5.284 4.320 0.004 0.000 0.288 266 A C -0.706 176.190 177.584 -1.147 0.000 1.164 266 A CA -0.851 50.528 52.037 -1.097 0.000 0.712 266 A CB 1.913 19.911 19.000 -1.670 0.000 1.303 266 A HN 0.772 nan 8.150 nan 0.000 0.418 267 S N -1.532 113.491 115.700 -1.128 0.000 2.537 267 S HA 0.585 5.057 4.470 0.004 0.000 0.271 267 S C -0.937 173.244 174.600 -0.697 0.000 1.148 267 S CA -0.450 57.348 58.200 -0.670 0.000 0.868 267 S CB 0.550 63.477 63.200 -0.454 0.000 1.115 267 S HN 0.658 nan 8.310 nan 0.000 0.461 268 F N 2.181 122.024 119.950 -0.177 0.000 2.811 268 F HA 0.154 4.683 4.527 0.003 0.000 0.301 268 F C 2.375 178.070 175.800 -0.175 0.000 1.151 268 F CA 0.234 58.122 58.000 -0.186 0.000 1.412 268 F CB -0.032 38.821 39.000 -0.246 0.000 1.113 268 F HN 0.525 nan 8.300 nan 0.000 0.579 269 S N 0.002 115.685 115.700 -0.027 0.000 2.359 269 S HA -0.222 4.250 4.470 0.004 0.000 0.223 269 S C 2.019 176.593 174.600 -0.044 0.000 1.039 269 S CA 1.471 59.673 58.200 0.004 0.000 1.042 269 S CB -0.184 62.957 63.200 -0.099 0.000 0.915 269 S HN 0.416 nan 8.310 nan 0.000 0.439 270 Q N -0.847 118.839 119.800 -0.191 0.000 2.392 270 Q HA 0.141 4.483 4.340 0.004 0.000 0.203 270 Q C 1.144 177.395 176.000 0.418 0.000 0.917 270 Q CA 0.503 56.324 55.803 0.030 0.000 0.939 270 Q CB -0.132 28.597 28.738 -0.015 0.000 1.063 270 Q HN 0.597 nan 8.270 nan 0.000 0.516 271 Y N 0.483 120.882 120.300 0.165 0.000 2.262 271 Y HA 0.243 4.795 4.550 0.004 0.000 0.295 271 Y C 2.067 178.071 175.900 0.172 0.000 1.121 271 Y CA 0.431 58.624 58.100 0.154 0.000 1.144 271 Y CB -0.467 38.047 38.460 0.091 0.000 1.043 271 Y HN 0.085 nan 8.280 nan 0.000 0.528 272 A N -1.115 121.886 122.820 0.302 0.000 2.431 272 A HA 0.521 4.844 4.320 0.004 0.000 0.239 272 A C 1.677 179.444 177.584 0.304 0.000 1.230 272 A CA 0.478 52.624 52.037 0.182 0.000 0.928 272 A CB -0.541 18.334 19.000 -0.209 0.000 1.006 272 A HN 0.536 nan 8.150 nan 0.000 0.520 273 G N -1.171 107.814 108.800 0.308 0.000 2.160 273 G HA2 -0.257 3.705 3.960 0.004 0.000 0.244 273 G HA3 -0.257 3.705 3.960 0.004 0.000 0.244 273 G C 0.175 175.301 174.900 0.377 0.000 1.022 273 G CA 0.291 45.561 45.100 0.282 0.000 0.741 273 G HN 0.329 nan 8.290 nan 0.000 0.508 274 F N 1.944 121.950 119.950 0.094 0.000 2.754 274 F HA 0.107 4.636 4.527 0.004 0.000 0.303 274 F C 2.648 178.467 175.800 0.033 0.000 1.196 274 F CA 0.917 58.963 58.000 0.077 0.000 1.416 274 F CB -0.669 38.413 39.000 0.136 0.000 1.092 274 F HN 0.343 nan 8.300 nan 0.000 0.541 275 T N -3.329 111.315 114.554 0.151 0.000 2.737 275 T HA -0.175 4.177 4.350 0.004 0.000 0.269 275 T C 2.314 177.031 174.700 0.027 0.000 1.040 275 T CA 1.517 63.642 62.100 0.040 0.000 1.142 275 T CB -0.664 68.181 68.868 -0.039 0.000 0.861 275 T HN 0.340 nan 8.240 nan 0.000 0.456 276 G N -0.130 108.678 108.800 0.014 0.000 2.796 276 G HA2 0.257 4.219 3.960 0.004 0.000 0.210 276 G HA3 0.257 4.219 3.960 0.004 0.000 0.210 276 G C 1.448 176.315 174.900 -0.055 0.000 1.146 276 G CA 0.290 45.381 45.100 -0.015 0.000 0.779 276 G HN 0.475 nan 8.290 nan 0.000 0.535 277 V N 0.139 119.980 119.914 -0.121 0.000 2.535 277 V HA 0.138 4.260 4.120 0.004 0.000 0.246 277 V C 0.788 176.794 176.094 -0.147 0.000 1.045 277 V CA 0.331 62.459 62.300 -0.287 0.000 1.058 277 V CB -0.504 30.802 31.823 -0.862 0.000 0.689 277 V HN 0.418 nan 8.190 nan 0.000 0.461 278 R N 0.394 120.902 120.500 0.012 0.000 1.880 278 R HA -0.063 4.280 4.340 0.004 0.000 0.387 278 R C -1.179 175.253 176.300 0.220 0.000 1.166 278 R CA 0.225 56.396 56.100 0.117 0.000 0.844 278 R CB -1.725 28.625 30.300 0.082 0.000 2.694 278 R HN 0.308 nan 8.270 nan 0.000 0.489 279 L N 0.947 122.386 121.223 0.359 0.000 2.795 279 L HA 0.691 5.033 4.340 0.004 0.000 0.260 279 L C 0.050 177.236 176.870 0.527 0.000 0.935 279 L CA 0.500 55.620 54.840 0.467 0.000 0.985 279 L CB 2.024 44.408 42.059 0.543 0.000 1.433 279 L HN 0.762 nan 8.230 nan 0.000 0.447 280 G N 2.901 111.953 108.800 0.419 0.000 3.086 280 G HA2 0.804 4.766 3.960 0.004 0.000 0.282 280 G HA3 0.804 4.766 3.960 0.004 0.000 0.282 280 G C -2.099 173.096 174.900 0.491 0.000 1.343 280 G CA -0.260 44.995 45.100 0.257 0.000 0.895 280 G HN 0.725 nan 8.290 nan 0.000 0.557 281 W N -2.002 119.390 121.300 0.154 0.000 3.066 281 W HA 0.748 5.410 4.660 0.003 0.000 0.330 281 W C -1.226 175.393 176.519 0.165 0.000 1.253 281 W CA -1.080 56.389 57.345 0.207 0.000 1.187 281 W CB 0.988 30.593 29.460 0.241 0.000 1.434 281 W HN 0.589 nan 8.180 nan 0.000 0.572 282 T N 1.748 116.550 114.554 0.413 0.000 2.893 282 T HA 0.608 4.960 4.350 0.004 0.000 0.291 282 T C -1.434 173.517 174.700 0.418 0.000 1.028 282 T CA -0.623 61.609 62.100 0.220 0.000 0.995 282 T CB 1.883 70.730 68.868 -0.036 0.000 1.051 282 T HN 0.423 nan 8.240 nan 0.000 0.470 283 V N 4.160 124.254 119.914 0.301 0.000 2.378 283 V HA 0.531 4.653 4.120 0.004 0.000 0.288 283 V C -0.538 175.663 176.094 0.179 0.000 1.016 283 V CA -0.699 61.746 62.300 0.242 0.000 0.840 283 V CB 1.215 33.086 31.823 0.081 0.000 0.994 283 V HN 0.744 nan 8.190 nan 0.000 0.431 284 I N 7.735 128.410 120.570 0.174 0.000 2.382 284 I HA 0.415 4.587 4.170 0.004 0.000 0.286 284 I C -2.318 173.810 176.117 0.019 0.000 1.002 284 I CA -1.947 59.399 61.300 0.077 0.000 1.135 284 I CB 2.472 40.465 38.000 -0.012 0.000 1.288 284 I HN 0.411 nan 8.210 nan 0.000 0.448 285 P HA 0.185 nan 4.420 nan 0.000 0.274 285 P C 0.002 177.252 177.300 -0.085 0.000 1.237 285 P CA -0.471 62.523 63.100 -0.176 0.000 0.793 285 P CB 1.224 32.768 31.700 -0.261 0.000 0.977 286 K N 0.848 121.193 120.400 -0.091 0.000 2.211 286 K HA -0.131 4.191 4.320 0.004 0.000 0.204 286 K C 1.451 178.014 176.600 -0.063 0.000 1.047 286 K CA 1.511 57.758 56.287 -0.066 0.000 0.935 286 K CB -0.107 32.353 32.500 -0.066 0.000 0.728 286 K HN 0.447 nan 8.250 nan 0.000 0.452 287 K N 0.508 120.872 120.400 -0.060 0.000 2.374 287 K HA 0.061 4.383 4.320 0.004 0.000 0.196 287 K C -0.171 176.404 176.600 -0.042 0.000 1.023 287 K CA -0.233 56.027 56.287 -0.046 0.000 1.103 287 K CB 0.289 32.768 32.500 -0.036 0.000 0.848 287 K HN -0.048 nan 8.250 nan 0.000 0.528 288 L N 2.454 123.647 121.223 -0.051 0.000 2.407 288 L HA 0.216 4.558 4.340 0.004 0.000 0.282 288 L C -0.924 175.882 176.870 -0.107 0.000 1.110 288 L CA 0.300 55.101 54.840 -0.066 0.000 0.863 288 L CB -0.042 41.982 42.059 -0.058 0.000 1.207 288 L HN -0.026 nan 8.230 nan 0.000 0.454 289 L N 4.710 125.879 121.223 -0.089 0.000 2.370 289 L HA 0.462 4.805 4.340 0.004 0.000 0.266 289 L C -0.681 176.175 176.870 -0.023 0.000 1.002 289 L CA -1.051 53.756 54.840 -0.055 0.000 0.818 289 L CB 1.497 43.562 42.059 0.010 0.000 1.325 289 L HN 0.301 nan 8.230 nan 0.000 0.418 290 Y N 0.094 120.466 120.300 0.120 0.000 2.281 290 Y HA -0.039 4.513 4.550 0.004 0.000 0.337 290 Y C 1.837 177.784 175.900 0.079 0.000 1.304 290 Y CA 0.377 58.546 58.100 0.114 0.000 1.465 290 Y CB 0.873 39.432 38.460 0.165 0.000 1.350 290 Y HN 0.736 nan 8.280 nan 0.000 0.575 291 S N -0.556 115.295 115.700 0.253 0.000 2.440 291 S HA -0.207 4.266 4.470 0.004 0.000 0.240 291 S C 0.849 175.518 174.600 0.116 0.000 1.014 291 S CA 1.544 59.823 58.200 0.132 0.000 0.980 291 S CB -0.533 62.716 63.200 0.083 0.000 0.775 291 S HN 0.778 nan 8.310 nan 0.000 0.499 292 D N -0.336 120.155 120.400 0.151 0.000 2.342 292 D HA 0.315 4.957 4.640 0.004 0.000 0.221 292 D C 1.344 177.743 176.300 0.166 0.000 1.101 292 D CA 0.379 54.456 54.000 0.129 0.000 0.837 292 D CB -0.460 40.400 40.800 0.099 0.000 0.938 292 D HN 0.543 nan 8.370 nan 0.000 0.508 293 G N -0.035 108.872 108.800 0.177 0.000 2.199 293 G HA2 -0.301 3.661 3.960 0.004 0.000 0.254 293 G HA3 -0.301 3.661 3.960 0.004 0.000 0.254 293 G C -0.034 174.974 174.900 0.179 0.000 0.982 293 G CA 0.011 45.197 45.100 0.143 0.000 0.632 293 G HN 0.407 nan 8.290 nan 0.000 0.529 294 F N 3.362 123.396 119.950 0.140 0.000 2.495 294 F HA 0.529 5.058 4.527 0.004 0.000 0.365 294 F C -1.698 174.199 175.800 0.163 0.000 1.090 294 F CA -2.016 56.081 58.000 0.163 0.000 1.235 294 F CB 0.977 40.103 39.000 0.209 0.000 1.119 294 F HN -0.063 nan 8.300 nan 0.000 0.562 295 P HA 0.030 nan 4.420 nan 0.000 0.271 295 P C 0.720 177.966 177.300 -0.089 0.000 1.233 295 P CA 0.020 62.975 63.100 -0.242 0.000 0.764 295 P CB 0.992 32.507 31.700 -0.308 0.000 0.825 296 V N 3.787 123.625 119.914 -0.127 0.000 2.332 296 V HA -0.315 3.807 4.120 0.004 0.000 0.248 296 V C 2.408 178.514 176.094 0.021 0.000 1.055 296 V CA 2.681 64.887 62.300 -0.157 0.000 1.038 296 V CB -1.609 29.969 31.823 -0.407 0.000 0.651 296 V HN 0.621 nan 8.190 nan 0.000 0.450 297 A N -0.400 122.426 122.820 0.010 0.000 1.978 297 A HA -0.250 4.072 4.320 0.004 0.000 0.220 297 A C 2.304 180.007 177.584 0.198 0.000 1.170 297 A CA 1.944 54.054 52.037 0.122 0.000 0.636 297 A CB -0.422 18.711 19.000 0.222 0.000 0.810 297 A HN 0.582 nan 8.150 nan 0.000 0.448 298 K N -0.728 119.748 120.400 0.126 0.000 2.155 298 K HA -0.100 4.223 4.320 0.004 0.000 0.203 298 K C 1.200 177.991 176.600 0.318 0.000 1.052 298 K CA 1.229 57.620 56.287 0.174 0.000 0.948 298 K CB -0.147 32.340 32.500 -0.022 0.000 0.728 298 K HN 0.340 nan 8.250 nan 0.000 0.448 299 D N 0.294 120.948 120.400 0.422 0.000 2.149 299 D HA -0.102 4.540 4.640 0.004 0.000 0.201 299 D C 1.512 177.913 176.300 0.169 0.000 0.972 299 D CA 0.647 54.847 54.000 0.333 0.000 0.835 299 D CB -0.074 40.970 40.800 0.406 0.000 0.966 299 D HN 0.021 nan 8.370 nan 0.000 0.476 300 F N 1.697 121.607 119.950 -0.066 0.000 2.186 300 F HA -0.101 4.428 4.527 0.004 0.000 0.299 300 F C 1.925 177.606 175.800 -0.199 0.000 1.090 300 F CA 1.045 58.893 58.000 -0.253 0.000 1.307 300 F CB -0.260 38.416 39.000 -0.540 0.000 1.019 300 F HN -0.074 nan 8.300 nan 0.000 0.489 301 N N 0.403 119.096 118.700 -0.011 0.000 2.120 301 N HA -0.242 4.501 4.740 0.004 0.000 0.188 301 N C 2.149 177.682 175.510 0.039 0.000 1.024 301 N CA 1.022 54.162 53.050 0.149 0.000 0.852 301 N CB -0.219 38.497 38.487 0.381 0.000 1.003 301 N HN 0.144 nan 8.380 nan 0.000 0.424 302 R N 1.378 121.908 120.500 0.050 0.000 2.094 302 R HA -0.042 4.300 4.340 0.004 0.000 0.239 302 R C 2.257 178.528 176.300 -0.048 0.000 1.137 302 R CA 1.172 57.286 56.100 0.024 0.000 0.943 302 R CB -0.877 29.460 30.300 0.061 0.000 0.850 302 R HN 0.273 nan 8.270 nan 0.000 0.433 303 I N 0.377 120.875 120.570 -0.121 0.000 2.151 303 I HA -0.261 3.911 4.170 0.004 0.000 0.243 303 I C 2.225 178.218 176.117 -0.205 0.000 1.080 303 I CA 1.321 62.514 61.300 -0.178 0.000 1.339 303 I CB -0.897 36.949 38.000 -0.256 0.000 1.039 303 I HN 0.164 nan 8.210 nan 0.000 0.409 304 I N 0.272 120.642 120.570 -0.335 0.000 2.493 304 I HA -0.238 3.934 4.170 0.004 0.000 0.254 304 I C 2.486 178.637 176.117 0.057 0.000 1.160 304 I CA 1.099 62.305 61.300 -0.156 0.000 1.445 304 I CB -0.345 37.517 38.000 -0.229 0.000 1.086 304 I HN 0.230 nan 8.210 nan 0.000 0.433 305 C N -0.706 118.601 119.300 0.012 0.000 2.495 305 C HA 0.014 4.476 4.460 0.004 0.000 0.275 305 C C 2.507 177.493 174.990 -0.007 0.000 1.392 305 C CA 1.112 60.137 59.018 0.012 0.000 1.766 305 C CB -1.072 26.678 27.740 0.015 0.000 1.933 305 C HN 0.491 nan 8.230 nan 0.000 0.519 306 T N -1.702 112.849 114.554 -0.005 0.000 3.018 306 T HA 0.014 4.367 4.350 0.004 0.000 0.246 306 T C 1.249 175.955 174.700 0.010 0.000 1.026 306 T CA 0.733 62.828 62.100 -0.008 0.000 1.081 306 T CB -0.040 68.820 68.868 -0.012 0.000 0.970 306 T HN 0.505 nan 8.240 nan 0.000 0.475 307 C N 1.200 120.519 119.300 0.032 0.000 3.038 307 C HA 0.620 5.082 4.460 0.004 0.000 0.279 307 C C -0.177 174.916 174.990 0.172 0.000 1.276 307 C CA -0.989 58.065 59.018 0.060 0.000 1.697 307 C CB -1.247 26.504 27.740 0.019 0.000 2.032 307 C HN 0.476 nan 8.230 nan 0.000 0.636 308 F N 0.861 120.788 119.950 -0.038 0.000 2.654 308 F HA 0.457 4.986 4.527 0.004 0.000 0.308 308 F C -0.528 175.273 175.800 0.001 0.000 1.108 308 F CA -0.759 57.234 58.000 -0.012 0.000 0.957 308 F CB 1.057 40.041 39.000 -0.027 0.000 1.309 308 F HN -0.236 nan 8.300 nan 0.000 0.446 309 N N 2.176 120.523 118.700 -0.587 0.000 2.291 309 N HA 0.426 5.168 4.740 0.004 0.000 0.244 309 N C -0.349 174.826 175.510 -0.558 0.000 1.216 309 N CA 0.701 53.507 53.050 -0.407 0.000 0.879 309 N CB 1.091 39.511 38.487 -0.112 0.000 1.167 309 N HN 1.082 nan 8.380 nan 0.000 0.515 310 G N 0.102 108.136 108.800 -1.278 0.000 2.629 310 G HA2 0.109 4.071 3.960 0.004 0.000 0.686 310 G HA3 0.109 4.071 3.960 0.004 0.000 0.686 310 G C -0.466 174.116 174.900 -0.529 0.000 1.232 310 G CA -0.537 44.149 45.100 -0.691 0.000 0.803 310 G HN 0.329 nan 8.290 nan 0.000 0.638 311 A N 0.774 123.654 122.820 0.101 0.000 2.406 311 A HA 0.775 5.098 4.320 0.004 0.000 0.243 311 A C 1.348 178.978 177.584 0.076 0.000 1.082 311 A CA 1.192 53.372 52.037 0.239 0.000 0.786 311 A CB 0.556 19.751 19.000 0.326 0.000 1.029 311 A HN 2.460 nan 8.150 nan 0.000 0.495 312 S N 0.361 116.104 115.700 0.071 0.000 2.552 312 S HA -0.020 4.453 4.470 0.004 0.000 0.289 312 S C 1.436 176.038 174.600 0.003 0.000 1.304 312 S CA 0.071 58.277 58.200 0.010 0.000 1.063 312 S CB -0.094 63.103 63.200 -0.005 0.000 0.848 312 S HN 0.841 nan 8.310 nan 0.000 0.499 313 N N 5.689 124.370 118.700 -0.031 0.000 2.223 313 N HA -0.138 4.604 4.740 0.004 0.000 0.185 313 N C 1.442 176.932 175.510 -0.033 0.000 1.016 313 N CA 1.761 54.788 53.050 -0.038 0.000 0.863 313 N CB -0.610 37.828 38.487 -0.081 0.000 0.983 313 N HN 0.697 nan 8.380 nan 0.000 0.429 314 I N 0.226 120.769 120.570 -0.046 0.000 2.333 314 I HA -0.115 4.057 4.170 0.004 0.000 0.246 314 I C 1.886 177.968 176.117 -0.058 0.000 1.106 314 I CA 0.687 61.953 61.300 -0.057 0.000 1.411 314 I CB -0.201 37.752 38.000 -0.078 0.000 1.082 314 I HN 0.068 nan 8.210 nan 0.000 0.420 315 S N 0.291 115.955 115.700 -0.060 0.000 2.368 315 S HA -0.227 4.246 4.470 0.004 0.000 0.225 315 S C 1.953 176.590 174.600 0.062 0.000 1.030 315 S CA 1.273 59.437 58.200 -0.061 0.000 0.999 315 S CB -0.293 62.889 63.200 -0.031 0.000 0.844 315 S HN 0.461 nan 8.310 nan 0.000 0.459 316 Q N 0.720 120.559 119.800 0.064 0.000 2.084 316 Q HA -0.043 4.299 4.340 0.004 0.000 0.202 316 Q C 2.543 178.569 176.000 0.043 0.000 0.978 316 Q CA 1.309 57.159 55.803 0.078 0.000 0.844 316 Q CB -0.389 28.393 28.738 0.075 0.000 0.898 316 Q HN 0.606 nan 8.270 nan 0.000 0.426 317 A N 0.922 123.755 122.820 0.022 0.000 1.940 317 A HA -0.140 4.182 4.320 0.004 0.000 0.219 317 A C 2.230 179.834 177.584 0.033 0.000 1.176 317 A CA 1.714 53.760 52.037 0.015 0.000 0.631 317 A CB -1.053 17.946 19.000 -0.001 0.000 0.814 317 A HN 0.490 nan 8.150 nan 0.000 0.446 318 G N -0.694 108.145 108.800 0.066 0.000 2.404 318 G HA2 0.063 4.025 3.960 0.004 0.000 0.215 318 G HA3 0.063 4.025 3.960 0.004 0.000 0.215 318 G C 1.749 176.721 174.900 0.120 0.000 1.174 318 G CA 1.261 46.463 45.100 0.171 0.000 0.780 318 G HN 0.781 nan 8.290 nan 0.000 0.537 319 A N 0.379 123.200 122.820 0.002 0.000 1.933 319 A HA 0.059 4.381 4.320 0.004 0.000 0.218 319 A C 2.346 179.795 177.584 -0.225 0.000 1.175 319 A CA 1.611 53.339 52.037 -0.514 0.000 0.628 319 A CB -0.419 18.194 19.000 -0.644 0.000 0.814 319 A HN 0.404 nan 8.150 nan 0.000 0.444 320 L N -0.233 120.955 121.223 -0.059 0.000 2.046 320 L HA -0.087 4.255 4.340 0.004 0.000 0.208 320 L C 2.691 179.559 176.870 -0.003 0.000 1.077 320 L CA 2.102 56.938 54.840 -0.007 0.000 0.747 320 L CB -0.631 41.432 42.059 0.008 0.000 0.896 320 L HN 0.343 nan 8.230 nan 0.000 0.432 321 A N -1.514 121.306 122.820 0.001 0.000 1.972 321 A HA -0.241 4.081 4.320 0.004 0.000 0.219 321 A C 2.375 179.968 177.584 0.015 0.000 1.169 321 A CA 1.736 53.782 52.037 0.014 0.000 0.635 321 A CB -1.485 17.535 19.000 0.034 0.000 0.810 321 A HN 0.644 nan 8.150 nan 0.000 0.446 322 C N -0.741 118.554 119.300 -0.008 0.000 2.413 322 C HA -0.022 4.440 4.460 0.004 0.000 0.277 322 C C 1.529 176.569 174.990 0.083 0.000 1.265 322 C CA 0.396 59.439 59.018 0.042 0.000 1.752 322 C CB -1.318 26.456 27.740 0.057 0.000 1.998 322 C HN 0.528 nan 8.230 nan 0.000 0.489 323 L N 2.068 123.330 121.223 0.065 0.000 2.796 323 L HA 0.229 4.571 4.340 0.004 0.000 0.235 323 L C 0.407 177.263 176.870 -0.024 0.000 1.344 323 L CA 0.213 55.065 54.840 0.020 0.000 1.245 323 L CB -1.129 40.951 42.059 0.034 0.000 1.556 323 L HN 0.498 nan 8.230 nan 0.000 0.423 324 T N -4.872 109.669 114.554 -0.021 0.000 2.868 324 T HA 0.393 4.745 4.350 0.004 0.000 0.306 324 T C -2.434 172.249 174.700 -0.029 0.000 1.224 324 T CA -1.552 60.533 62.100 -0.025 0.000 1.012 324 T CB 2.297 71.159 68.868 -0.009 0.000 1.221 324 T HN -0.243 nan 8.240 nan 0.000 0.499 325 P HA -0.096 nan 4.420 nan 0.000 0.216 325 P C 1.326 178.612 177.300 -0.022 0.000 1.153 325 P CA 1.181 64.259 63.100 -0.037 0.000 0.858 325 P CB 0.201 31.880 31.700 -0.035 0.000 0.789 326 E N -0.723 119.471 120.200 -0.010 0.000 2.106 326 E HA -0.101 4.252 4.350 0.004 0.000 0.192 326 E C 2.171 178.780 176.600 0.015 0.000 0.984 326 E CA 1.193 57.594 56.400 0.002 0.000 0.806 326 E CB -0.806 28.898 29.700 0.007 0.000 0.750 326 E HN 0.144 nan 8.360 nan 0.000 0.458 327 G N 1.036 109.847 108.800 0.019 0.000 2.404 327 G HA2 -0.219 3.743 3.960 0.004 0.000 0.215 327 G HA3 -0.219 3.743 3.960 0.004 0.000 0.215 327 G C 1.542 176.471 174.900 0.047 0.000 1.174 327 G CA 0.548 45.671 45.100 0.038 0.000 0.780 327 G HN 0.178 nan 8.290 nan 0.000 0.537 328 L N 0.264 121.500 121.223 0.022 0.000 2.046 328 L HA -0.048 4.294 4.340 0.004 0.000 0.208 328 L C 2.759 179.644 176.870 0.025 0.000 1.077 328 L CA 1.578 56.426 54.840 0.013 0.000 0.747 328 L CB -0.381 41.650 42.059 -0.047 0.000 0.896 328 L HN 0.383 nan 8.230 nan 0.000 0.432 329 E N 0.650 120.855 120.200 0.008 0.000 2.077 329 E HA -0.249 4.103 4.350 0.004 0.000 0.193 329 E C 2.235 178.876 176.600 0.068 0.000 0.989 329 E CA 1.237 57.649 56.400 0.019 0.000 0.800 329 E CB -0.011 29.687 29.700 -0.002 0.000 0.746 329 E HN 0.430 nan 8.360 nan 0.000 0.452 330 A N 1.141 123.994 122.820 0.056 0.000 1.908 330 A HA -0.198 4.124 4.320 0.004 0.000 0.218 330 A C 2.263 179.893 177.584 0.076 0.000 1.181 330 A CA 1.865 53.938 52.037 0.060 0.000 0.627 330 A CB -0.550 18.483 19.000 0.055 0.000 0.818 330 A HN 0.338 nan 8.150 nan 0.000 0.445 331 M N -1.766 117.889 119.600 0.092 0.000 2.117 331 M HA -0.144 4.339 4.480 0.004 0.000 0.262 331 M C 2.307 178.652 176.300 0.075 0.000 1.065 331 M CA 1.700 57.062 55.300 0.103 0.000 1.114 331 M CB -0.670 32.004 32.600 0.123 0.000 1.361 331 M HN 0.652 nan 8.290 nan 0.000 0.408 332 H N 0.736 119.793 119.070 -0.021 0.000 2.387 332 H HA -0.191 4.366 4.556 0.003 0.000 0.299 332 H C 2.032 177.346 175.328 -0.024 0.000 1.099 332 H CA 2.013 58.033 56.048 -0.047 0.000 1.315 332 H CB 0.088 29.823 29.762 -0.046 0.000 1.380 332 H HN 0.245 nan 8.280 nan 0.000 0.513 333 K N 0.194 120.634 120.400 0.066 0.000 2.057 333 K HA -0.071 4.251 4.320 0.004 0.000 0.206 333 K C 2.276 178.867 176.600 -0.016 0.000 1.050 333 K CA 1.316 57.618 56.287 0.025 0.000 0.935 333 K CB -0.066 32.465 32.500 0.052 0.000 0.715 333 K HN 0.072 nan 8.250 nan 0.000 0.439 334 V N 1.240 121.144 119.914 -0.016 0.000 2.307 334 V HA -0.233 3.889 4.120 0.004 0.000 0.245 334 V C 2.238 178.305 176.094 -0.046 0.000 1.045 334 V CA 1.851 64.116 62.300 -0.058 0.000 1.024 334 V CB -0.427 31.398 31.823 0.002 0.000 0.651 334 V HN 0.310 nan 8.190 nan 0.000 0.449 335 I N 1.121 121.688 120.570 -0.005 0.000 2.113 335 I HA -0.285 3.887 4.170 0.004 0.000 0.242 335 I C 2.669 178.737 176.117 -0.081 0.000 1.064 335 I CA 2.047 63.299 61.300 -0.080 0.000 1.320 335 I CB -1.106 36.667 38.000 -0.378 0.000 1.028 335 I HN 0.436 nan 8.210 nan 0.000 0.406 336 G N 0.452 109.148 108.800 -0.174 0.000 2.469 336 G HA2 -0.344 3.619 3.960 0.004 0.000 0.219 336 G HA3 -0.344 3.619 3.960 0.004 0.000 0.219 336 G C 1.601 176.502 174.900 0.001 0.000 1.150 336 G CA 0.913 45.939 45.100 -0.123 0.000 0.763 336 G HN 0.390 nan 8.290 nan 0.000 0.561 337 F N 0.460 120.333 119.950 -0.128 0.000 2.102 337 F HA -0.078 4.451 4.527 0.003 0.000 0.298 337 F C 2.436 178.216 175.800 -0.034 0.000 1.105 337 F CA 1.260 59.187 58.000 -0.122 0.000 1.239 337 F CB -0.200 38.661 39.000 -0.230 0.000 0.991 337 F HN 0.166 nan 8.300 nan 0.000 0.474 338 Y N 0.824 121.182 120.300 0.097 0.000 2.242 338 Y HA -0.089 4.463 4.550 0.005 0.000 0.291 338 Y C 2.356 178.206 175.900 -0.085 0.000 1.137 338 Y CA 1.213 59.307 58.100 -0.009 0.000 1.181 338 Y CB -0.993 37.629 38.460 0.270 0.000 0.989 338 Y HN 0.064 nan 8.280 nan 0.000 0.527 339 K N -0.225 120.263 120.400 0.148 0.000 2.097 339 K HA -0.215 4.107 4.320 0.004 0.000 0.206 339 K C 2.015 178.599 176.600 -0.027 0.000 1.049 339 K CA 1.542 57.866 56.287 0.062 0.000 0.933 339 K CB -0.062 32.471 32.500 0.054 0.000 0.717 339 K HN 0.102 nan 8.250 nan 0.000 0.442 340 E N 1.470 121.623 120.200 -0.079 0.000 2.072 340 E HA -0.162 4.191 4.350 0.004 0.000 0.191 340 E C 1.504 178.022 176.600 -0.137 0.000 0.985 340 E CA 1.399 57.736 56.400 -0.104 0.000 0.801 340 E CB -0.170 29.465 29.700 -0.109 0.000 0.750 340 E HN 0.160 nan 8.360 nan 0.000 0.452 341 N N -0.170 118.388 118.700 -0.237 0.000 2.060 341 N HA -0.158 4.584 4.740 0.004 0.000 0.195 341 N C 1.749 177.210 175.510 -0.082 0.000 1.028 341 N CA 2.101 55.047 53.050 -0.174 0.000 0.861 341 N CB -0.980 37.392 38.487 -0.191 0.000 1.029 341 N HN 0.251 nan 8.380 nan 0.000 0.428 342 T N 1.587 116.089 114.554 -0.087 0.000 2.720 342 T HA -0.077 4.275 4.350 0.004 0.000 0.268 342 T C 1.535 176.221 174.700 -0.024 0.000 1.037 342 T CA 1.091 63.148 62.100 -0.072 0.000 1.144 342 T CB -0.272 68.535 68.868 -0.100 0.000 0.864 342 T HN 0.267 nan 8.240 nan 0.000 0.444 343 N N 1.244 119.930 118.700 -0.024 0.000 2.104 343 N HA 0.004 4.746 4.740 0.004 0.000 0.190 343 N C 1.873 177.390 175.510 0.010 0.000 1.024 343 N CA 0.915 53.962 53.050 -0.005 0.000 0.853 343 N CB -0.473 38.007 38.487 -0.011 0.000 1.008 343 N HN 0.419 nan 8.380 nan 0.000 0.424 344 I N 0.819 121.391 120.570 0.003 0.000 2.179 344 I HA -0.234 3.938 4.170 0.004 0.000 0.242 344 I C 1.967 178.121 176.117 0.061 0.000 1.088 344 I CA 0.982 62.294 61.300 0.020 0.000 1.357 344 I CB -0.272 37.731 38.000 0.004 0.000 1.051 344 I HN 0.035 nan 8.210 nan 0.000 0.409 345 I N 0.711 121.336 120.570 0.091 0.000 2.163 345 I HA -0.280 3.892 4.170 0.004 0.000 0.240 345 I C 2.515 178.765 176.117 0.223 0.000 1.081 345 I CA 1.563 62.978 61.300 0.193 0.000 1.353 345 I CB -0.352 37.779 38.000 0.219 0.000 1.054 345 I HN 0.095 nan 8.210 nan 0.000 0.407 346 I N 1.049 121.697 120.570 0.130 0.000 2.113 346 I HA -0.385 3.787 4.170 0.004 0.000 0.242 346 I C 2.143 178.318 176.117 0.097 0.000 1.064 346 I CA 1.697 63.058 61.300 0.101 0.000 1.320 346 I CB -0.567 37.454 38.000 0.035 0.000 1.028 346 I HN 0.282 nan 8.210 nan 0.000 0.406 347 D N 0.178 120.615 120.400 0.061 0.000 2.117 347 D HA -0.148 4.494 4.640 0.004 0.000 0.197 347 D C 2.225 178.543 176.300 0.030 0.000 0.987 347 D CA 1.674 55.695 54.000 0.035 0.000 0.829 347 D CB -0.587 40.225 40.800 0.020 0.000 0.961 347 D HN 0.309 nan 8.370 nan 0.000 0.460 348 T N 0.412 114.982 114.554 0.026 0.000 2.635 348 T HA -0.168 4.185 4.350 0.004 0.000 0.267 348 T C 1.825 176.453 174.700 -0.120 0.000 1.040 348 T CA 1.044 63.109 62.100 -0.058 0.000 1.156 348 T CB -0.511 68.300 68.868 -0.095 0.000 0.863 348 T HN 0.103 nan 8.240 nan 0.000 0.430 349 F N 1.581 121.535 119.950 0.005 0.000 2.206 349 F HA -0.059 4.470 4.527 0.004 0.000 0.298 349 F C 2.926 178.734 175.800 0.013 0.000 1.090 349 F CA 1.290 59.278 58.000 -0.020 0.000 1.323 349 F CB -1.070 37.823 39.000 -0.178 0.000 1.028 349 F HN 0.248 nan 8.300 nan 0.000 0.492 350 T N -2.538 112.091 114.554 0.124 0.000 2.737 350 T HA -0.199 4.153 4.350 0.004 0.000 0.265 350 T C 2.200 176.890 174.700 -0.017 0.000 1.038 350 T CA 1.331 63.441 62.100 0.017 0.000 1.144 350 T CB -1.067 67.793 68.868 -0.012 0.000 0.866 350 T HN 0.297 nan 8.240 nan 0.000 0.434 351 S N 1.580 117.280 115.700 -0.001 0.000 2.442 351 S HA 0.087 4.559 4.470 0.004 0.000 0.236 351 S C 1.845 176.443 174.600 -0.005 0.000 1.007 351 S CA 0.489 58.681 58.200 -0.013 0.000 0.965 351 S CB -0.922 62.275 63.200 -0.005 0.000 0.773 351 S HN 0.546 nan 8.310 nan 0.000 0.504 352 L N 1.003 122.246 121.223 0.034 0.000 2.612 352 L HA 0.304 4.646 4.340 0.004 0.000 0.230 352 L C 1.768 178.604 176.870 -0.058 0.000 1.140 352 L CA 0.331 55.224 54.840 0.089 0.000 0.896 352 L CB -0.548 41.653 42.059 0.237 0.000 1.065 352 L HN 0.605 nan 8.230 nan 0.000 0.447 353 G N -1.163 107.500 108.800 -0.227 0.000 2.143 353 G HA2 -0.328 3.635 3.960 0.004 0.000 0.248 353 G HA3 -0.328 3.635 3.960 0.004 0.000 0.248 353 G C -0.014 174.332 174.900 -0.922 0.000 0.991 353 G CA -0.276 44.461 45.100 -0.604 0.000 0.689 353 G HN 0.258 nan 8.290 nan 0.000 0.522 354 Y N 1.066 121.114 120.300 -0.421 0.000 2.301 354 Y HA 0.406 4.958 4.550 0.003 0.000 0.328 354 Y C 0.806 176.504 175.900 -0.336 0.000 1.242 354 Y CA -0.461 57.404 58.100 -0.391 0.000 1.323 354 Y CB 0.658 38.907 38.460 -0.352 0.000 1.266 354 Y HN 0.071 nan 8.280 nan 0.000 0.527 355 D N 2.152 122.455 120.400 -0.160 0.000 2.339 355 D HA 0.205 4.847 4.640 0.004 0.000 0.256 355 D C -0.845 175.227 176.300 -0.380 0.000 1.214 355 D CA 0.189 54.035 54.000 -0.258 0.000 0.877 355 D CB 0.924 41.685 40.800 -0.065 0.000 1.111 355 D HN 0.105 nan 8.370 nan 0.000 0.478 356 V N 3.824 123.438 119.914 -0.499 0.000 2.417 356 V HA 0.337 4.459 4.120 0.004 0.000 0.291 356 V C -0.548 175.241 176.094 -0.507 0.000 1.024 356 V CA -0.699 61.380 62.300 -0.368 0.000 0.861 356 V CB 0.671 32.391 31.823 -0.171 0.000 0.985 356 V HN 0.354 nan 8.190 nan 0.000 0.436 357 Y N 1.832 122.177 120.300 0.075 0.000 2.659 357 Y HA 0.829 5.382 4.550 0.004 0.000 0.333 357 Y C 1.033 176.904 175.900 -0.049 0.000 1.064 357 Y CA 0.225 58.353 58.100 0.046 0.000 1.141 357 Y CB 1.423 39.929 38.460 0.077 0.000 1.316 357 Y HN 0.930 nan 8.280 nan 0.000 0.509 358 G N 0.309 109.120 108.800 0.018 0.000 2.575 358 G HA2 0.140 4.102 3.960 0.004 0.000 0.267 358 G HA3 0.140 4.102 3.960 0.004 0.000 0.267 358 G C 0.980 175.855 174.900 -0.042 0.000 1.264 358 G CA 0.653 45.702 45.100 -0.085 0.000 0.935 358 G HN 1.981 nan 8.290 nan 0.000 0.568 359 G N -1.675 107.082 108.800 -0.072 0.000 2.396 359 G HA2 -0.255 3.707 3.960 0.004 0.000 0.242 359 G HA3 -0.255 3.707 3.960 0.004 0.000 0.242 359 G C 1.433 176.310 174.900 -0.038 0.000 1.069 359 G CA 1.765 46.828 45.100 -0.061 0.000 0.633 359 G HN 1.703 nan 8.290 nan 0.000 0.517 360 K N 0.976 121.364 120.400 -0.019 0.000 2.031 360 K HA 0.117 4.439 4.320 0.004 0.000 0.205 360 K C 1.574 178.187 176.600 0.021 0.000 1.049 360 K CA 1.802 58.093 56.287 0.007 0.000 0.939 360 K CB -0.240 32.272 32.500 0.020 0.000 0.717 360 K HN 0.424 nan 8.250 nan 0.000 0.438 361 N N -0.288 118.420 118.700 0.012 0.000 2.235 361 N HA 0.264 5.006 4.740 0.004 0.000 0.231 361 N C -1.195 174.349 175.510 0.057 0.000 1.177 361 N CA 0.375 53.457 53.050 0.053 0.000 0.874 361 N CB 1.447 39.965 38.487 0.051 0.000 1.097 361 N HN 0.172 nan 8.380 nan 0.000 0.518 362 A N 0.716 123.510 122.820 -0.043 0.000 2.599 362 A HA 0.445 4.767 4.320 0.004 0.000 0.294 362 A C -2.612 174.694 177.584 -0.464 0.000 1.055 362 A CA -0.789 51.091 52.037 -0.262 0.000 0.683 362 A CB 1.472 20.295 19.000 -0.294 0.000 1.278 362 A HN -0.168 nan 8.150 nan 0.000 0.412 363 P HA 0.182 nan 4.420 nan 0.000 0.255 363 P C -0.857 175.777 177.300 -1.111 0.000 1.427 363 P CA 0.534 63.000 63.100 -1.056 0.000 0.863 363 P CB -0.389 30.328 31.700 -1.638 0.000 1.444 364 Y N -0.674 119.340 120.300 -0.477 0.000 2.409 364 Y HA 0.378 4.931 4.550 0.005 0.000 0.339 364 Y C 0.499 176.263 175.900 -0.228 0.000 1.033 364 Y CA -1.461 56.428 58.100 -0.351 0.000 1.094 364 Y CB 1.876 40.079 38.460 -0.428 0.000 1.210 364 Y HN -0.340 nan 8.280 nan 0.000 0.456 365 V N 2.702 122.644 119.914 0.047 0.000 2.448 365 V HA 0.215 4.337 4.120 0.004 0.000 0.295 365 V C -0.923 175.228 176.094 0.095 0.000 1.025 365 V CA -1.198 61.114 62.300 0.019 0.000 0.859 365 V CB 1.744 33.552 31.823 -0.025 0.000 0.988 365 V HN 0.865 nan 8.190 nan 0.000 0.431 366 W N 6.030 127.243 121.300 -0.144 0.000 2.282 366 W HA 0.639 5.300 4.660 0.003 0.000 0.322 366 W C -1.455 175.103 176.519 0.065 0.000 1.011 366 W CA -0.650 56.635 57.345 -0.100 0.000 1.392 366 W CB 1.650 30.969 29.460 -0.234 0.000 1.215 366 W HN 0.396 nan 8.180 nan 0.000 0.394 367 V N 5.703 125.520 119.914 -0.162 0.000 2.427 367 V HA 0.069 4.191 4.120 0.004 0.000 0.286 367 V C 0.083 176.040 176.094 -0.228 0.000 1.034 367 V CA -0.551 61.552 62.300 -0.328 0.000 0.893 367 V CB 1.186 32.515 31.823 -0.823 0.000 0.982 367 V HN 0.334 nan 8.190 nan 0.000 0.452 368 H N 4.408 123.270 119.070 -0.346 0.000 2.723 368 H HA 0.399 4.957 4.556 0.004 0.000 0.294 368 H C -1.074 173.927 175.328 -0.546 0.000 1.079 368 H CA -1.091 54.623 56.048 -0.556 0.000 1.411 368 H CB 0.405 30.008 29.762 -0.266 0.000 1.439 368 H HN 0.472 nan 8.280 nan 0.000 0.474 369 F N 7.601 127.337 119.950 -0.357 0.000 2.449 369 F HA 0.261 4.791 4.527 0.004 0.000 0.329 369 F C -2.017 173.580 175.800 -0.339 0.000 1.245 369 F CA -1.921 55.919 58.000 -0.266 0.000 1.193 369 F CB 0.907 39.777 39.000 -0.216 0.000 1.425 369 F HN 0.459 nan 8.300 nan 0.000 0.544 370 P HA 0.069 nan 4.420 nan 0.000 0.274 370 P C 0.131 177.359 177.300 -0.120 0.000 1.231 370 P CA 0.133 62.996 63.100 -0.395 0.000 0.790 370 P CB 1.039 32.374 31.700 -0.609 0.000 0.951 371 N N -0.853 117.814 118.700 -0.056 0.000 2.878 371 N HA -0.177 4.565 4.740 0.004 0.000 0.247 371 N C -0.832 174.690 175.510 0.019 0.000 1.021 371 N CA 1.320 54.363 53.050 -0.012 0.000 0.873 371 N CB -1.067 37.408 38.487 -0.020 0.000 1.128 371 N HN 0.582 nan 8.380 nan 0.000 0.571 372 Q N -0.713 119.106 119.800 0.031 0.000 2.451 372 Q HA 0.530 4.872 4.340 0.004 0.000 0.281 372 Q C -0.378 175.647 176.000 0.042 0.000 1.099 372 Q CA -0.682 55.150 55.803 0.048 0.000 0.806 372 Q CB 1.727 30.506 28.738 0.069 0.000 1.419 372 Q HN 0.310 nan 8.270 nan 0.000 0.427 373 S N -0.256 115.476 115.700 0.054 0.000 2.545 373 S HA 0.098 4.570 4.470 0.004 0.000 0.275 373 S C 0.974 175.602 174.600 0.046 0.000 1.299 373 S CA -0.025 58.218 58.200 0.071 0.000 1.048 373 S CB 1.143 64.409 63.200 0.109 0.000 0.938 373 S HN 0.731 nan 8.310 nan 0.000 0.496 374 S N 2.555 118.262 115.700 0.011 0.000 2.399 374 S HA -0.138 4.334 4.470 0.004 0.000 0.231 374 S C 1.266 175.819 174.600 -0.078 0.000 1.022 374 S CA 0.610 58.758 58.200 -0.088 0.000 0.983 374 S CB -1.001 62.122 63.200 -0.129 0.000 0.803 374 S HN 0.899 nan 8.310 nan 0.000 0.480 375 W N 2.234 123.534 121.300 0.000 0.000 2.363 375 W HA -0.031 4.632 4.660 0.004 0.000 0.296 375 W C 1.939 178.511 176.519 0.089 0.000 1.212 375 W CA 0.835 58.190 57.345 0.017 0.000 1.260 375 W CB -0.226 29.212 29.460 -0.037 0.000 1.131 375 W HN 0.287 nan 8.180 nan 0.000 0.530 376 D N -0.588 119.964 120.400 0.253 0.000 2.123 376 D HA -0.149 4.494 4.640 0.004 0.000 0.200 376 D C 2.264 178.606 176.300 0.070 0.000 0.976 376 D CA 1.276 55.370 54.000 0.156 0.000 0.831 376 D CB -0.690 40.172 40.800 0.103 0.000 0.974 376 D HN -0.052 nan 8.370 nan 0.000 0.469 377 V N 0.908 120.801 119.914 -0.033 0.000 2.407 377 V HA -0.216 3.906 4.120 0.004 0.000 0.248 377 V C 2.113 178.106 176.094 -0.168 0.000 1.055 377 V CA 1.245 63.407 62.300 -0.230 0.000 1.049 377 V CB -0.591 30.853 31.823 -0.632 0.000 0.662 377 V HN 0.135 nan 8.190 nan 0.000 0.455 378 F N 1.858 121.696 119.950 -0.186 0.000 2.069 378 F HA -0.175 4.354 4.527 0.004 0.000 0.298 378 F C 2.298 178.083 175.800 -0.024 0.000 1.113 378 F CA 1.709 59.637 58.000 -0.121 0.000 1.214 378 F CB -0.639 38.274 39.000 -0.145 0.000 0.978 378 F HN 0.064 nan 8.300 nan 0.000 0.474 379 A N 0.030 122.948 122.820 0.164 0.000 1.908 379 A HA -0.254 4.068 4.320 0.004 0.000 0.218 379 A C 2.261 179.788 177.584 -0.095 0.000 1.181 379 A CA 1.868 53.943 52.037 0.063 0.000 0.627 379 A CB -1.147 17.985 19.000 0.219 0.000 0.818 379 A HN 0.648 nan 8.150 nan 0.000 0.445 380 E N -0.149 120.011 120.200 -0.068 0.000 2.031 380 E HA -0.182 4.170 4.350 0.004 0.000 0.193 380 E C 1.915 178.412 176.600 -0.172 0.000 0.994 380 E CA 1.401 57.749 56.400 -0.087 0.000 0.800 380 E CB -0.259 29.418 29.700 -0.038 0.000 0.752 380 E HN 0.642 nan 8.360 nan 0.000 0.447 381 I N 0.681 121.130 120.570 -0.203 0.000 2.163 381 I HA -0.268 3.905 4.170 0.004 0.000 0.243 381 I C 2.577 178.516 176.117 -0.297 0.000 1.085 381 I CA 0.582 61.768 61.300 -0.191 0.000 1.347 381 I CB -0.304 37.632 38.000 -0.107 0.000 1.044 381 I HN 0.276 nan 8.210 nan 0.000 0.408 382 L N 1.323 122.273 121.223 -0.454 0.000 1.971 382 L HA -0.268 4.074 4.340 0.004 0.000 0.215 382 L C 2.495 179.011 176.870 -0.590 0.000 1.072 382 L CA 2.262 56.745 54.840 -0.595 0.000 0.758 382 L CB -0.865 40.734 42.059 -0.767 0.000 0.889 382 L HN 0.249 nan 8.230 nan 0.000 0.433 383 E N 0.015 120.011 120.200 -0.340 0.000 2.070 383 E HA -0.258 4.094 4.350 0.004 0.000 0.197 383 E C 2.026 178.444 176.600 -0.302 0.000 1.004 383 E CA 2.188 58.513 56.400 -0.125 0.000 0.805 383 E CB -0.158 29.535 29.700 -0.012 0.000 0.744 383 E HN 0.598 nan 8.360 nan 0.000 0.451 384 K N -1.418 118.777 120.400 -0.341 0.000 2.334 384 K HA 0.109 4.431 4.320 0.004 0.000 0.195 384 K C 1.581 177.885 176.600 -0.494 0.000 1.045 384 K CA 1.180 57.246 56.287 -0.369 0.000 1.004 384 K CB 0.558 32.912 32.500 -0.243 0.000 0.837 384 K HN 0.301 nan 8.250 nan 0.000 0.510 385 T N -3.237 111.011 114.554 -0.511 0.000 3.004 385 T HA 0.063 4.415 4.350 0.004 0.000 0.266 385 T C 0.202 174.687 174.700 -0.359 0.000 0.986 385 T CA -0.362 61.501 62.100 -0.395 0.000 0.902 385 T CB 0.015 68.748 68.868 -0.225 0.000 1.118 385 T HN 0.160 nan 8.240 nan 0.000 0.522 386 H N -0.163 118.803 119.070 -0.173 0.000 2.899 386 H HA -0.105 4.453 4.556 0.004 0.000 0.282 386 H C -0.459 174.790 175.328 -0.131 0.000 1.198 386 H CA 0.620 56.587 56.048 -0.136 0.000 1.140 386 H CB -2.480 27.280 29.762 -0.004 0.000 1.317 386 H HN 0.400 nan 8.280 nan 0.000 0.375 387 V N 1.519 121.369 119.914 -0.107 0.000 2.398 387 V HA 0.306 4.428 4.120 0.004 0.000 0.286 387 V C 0.884 176.943 176.094 -0.058 0.000 1.026 387 V CA -0.783 61.495 62.300 -0.036 0.000 0.868 387 V CB 2.217 34.027 31.823 -0.023 0.000 0.982 387 V HN 0.081 nan 8.190 nan 0.000 0.443 388 V N 5.123 125.044 119.914 0.011 0.000 2.498 388 V HA 0.551 4.673 4.120 0.004 0.000 0.279 388 V C 0.675 176.869 176.094 0.166 0.000 1.048 388 V CA -0.012 62.315 62.300 0.045 0.000 0.967 388 V CB 1.187 33.108 31.823 0.162 0.000 0.988 388 V HN 1.084 nan 8.190 nan 0.000 0.473 389 T N 0.920 115.602 114.554 0.213 0.000 2.724 389 T HA 0.602 4.954 4.350 0.004 0.000 0.274 389 T C -0.332 174.607 174.700 0.398 0.000 0.984 389 T CA -0.747 61.517 62.100 0.274 0.000 1.024 389 T CB 2.023 70.989 68.868 0.164 0.000 1.320 389 T HN 0.483 nan 8.240 nan 0.000 0.555 390 T N 3.270 117.981 114.554 0.262 0.000 2.809 390 T HA 0.542 4.895 4.350 0.004 0.000 0.284 390 T C -2.826 171.863 174.700 -0.018 0.000 0.992 390 T CA -1.132 61.040 62.100 0.121 0.000 0.957 390 T CB 1.480 70.528 68.868 0.300 0.000 0.942 390 T HN 0.553 nan 8.240 nan 0.000 0.439 391 P HA 0.124 nan 4.420 nan 0.000 0.271 391 P C 1.164 178.319 177.300 -0.243 0.000 1.220 391 P CA -0.047 62.733 63.100 -0.535 0.000 0.768 391 P CB 0.876 31.726 31.700 -1.418 0.000 0.848 392 G N 3.497 112.295 108.800 -0.003 0.000 2.469 392 G HA2 -0.312 3.650 3.960 0.004 0.000 0.220 392 G HA3 -0.312 3.650 3.960 0.004 0.000 0.220 392 G C 1.560 176.631 174.900 0.286 0.000 1.136 392 G CA 1.125 46.429 45.100 0.340 0.000 0.759 392 G HN 0.602 nan 8.290 nan 0.000 0.562 393 S N 0.489 116.193 115.700 0.006 0.000 2.447 393 S HA 0.059 4.531 4.470 0.004 0.000 0.233 393 S C 2.366 176.932 174.600 -0.057 0.000 1.006 393 S CA 1.162 59.378 58.200 0.026 0.000 0.957 393 S CB -0.569 62.661 63.200 0.051 0.000 0.773 393 S HN 0.467 nan 8.310 nan 0.000 0.507 394 G N 0.171 108.776 108.800 -0.324 0.000 2.527 394 G HA2 -0.028 3.934 3.960 0.004 0.000 0.219 394 G HA3 -0.028 3.934 3.960 0.004 0.000 0.219 394 G C 0.535 175.065 174.900 -0.617 0.000 1.117 394 G CA 0.308 45.087 45.100 -0.535 0.000 0.759 394 G HN 0.620 nan 8.290 nan 0.000 0.556 395 F N 0.526 120.409 119.950 -0.112 0.000 2.668 395 F HA 0.478 5.008 4.527 0.004 0.000 0.301 395 F C 1.220 177.027 175.800 0.012 0.000 1.106 395 F CA 0.142 58.087 58.000 -0.091 0.000 1.289 395 F CB 0.733 39.659 39.000 -0.122 0.000 1.006 395 F HN 0.296 nan 8.300 nan 0.000 0.535 396 G N 1.044 109.948 108.800 0.173 0.000 2.497 396 G HA2 -0.095 3.868 3.960 0.004 0.000 0.686 396 G HA3 -0.095 3.868 3.960 0.004 0.000 0.686 396 G C -2.289 172.691 174.900 0.134 0.000 1.288 396 G CA -0.775 44.438 45.100 0.187 0.000 0.899 396 G HN -0.130 nan 8.290 nan 0.000 0.608 397 P HA -0.040 nan 4.420 nan 0.000 0.220 397 P C 1.868 179.216 177.300 0.079 0.000 1.148 397 P CA 1.921 65.031 63.100 0.016 0.000 0.803 397 P CB -0.168 31.459 31.700 -0.121 0.000 0.782 398 G N -0.028 108.830 108.800 0.097 0.000 2.509 398 G HA2 -0.112 3.850 3.960 0.004 0.000 0.218 398 G HA3 -0.112 3.850 3.960 0.004 0.000 0.218 398 G C 1.637 176.685 174.900 0.246 0.000 1.124 398 G CA 0.679 45.860 45.100 0.135 0.000 0.776 398 G HN 0.418 nan 8.290 nan 0.000 0.547 399 G N -0.297 108.689 108.800 0.311 0.000 2.777 399 G HA2 0.149 4.111 3.960 0.004 0.000 0.211 399 G HA3 0.149 4.111 3.960 0.004 0.000 0.211 399 G C 0.582 175.736 174.900 0.422 0.000 1.149 399 G CA -0.010 45.407 45.100 0.528 0.000 0.785 399 G HN 0.403 nan 8.290 nan 0.000 0.536 400 E N 0.362 120.733 120.200 0.285 0.000 2.452 400 E HA 0.363 4.716 4.350 0.004 0.000 0.261 400 E C 1.370 178.099 176.600 0.215 0.000 0.987 400 E CA 0.960 57.476 56.400 0.195 0.000 0.926 400 E CB 0.231 30.014 29.700 0.137 0.000 0.934 400 E HN 0.434 nan 8.360 nan 0.000 0.452 401 G N 2.606 111.457 108.800 0.086 0.000 2.176 401 G HA2 -0.251 3.712 3.960 0.004 0.000 0.253 401 G HA3 -0.251 3.712 3.960 0.004 0.000 0.253 401 G C -0.098 174.636 174.900 -0.277 0.000 0.979 401 G CA 0.164 45.236 45.100 -0.048 0.000 0.641 401 G HN 0.352 nan 8.290 nan 0.000 0.530 402 F N -0.943 118.889 119.950 -0.196 0.000 2.620 402 F HA 0.771 5.300 4.527 0.003 0.000 0.320 402 F C 0.127 175.638 175.800 -0.480 0.000 1.069 402 F CA -1.222 56.450 58.000 -0.546 0.000 0.953 402 F CB 2.315 40.300 39.000 -1.692 0.000 1.322 402 F HN 0.012 nan 8.300 nan 0.000 0.479 403 V N 1.713 121.497 119.914 -0.218 0.000 2.588 403 V HA 0.467 4.589 4.120 0.004 0.000 0.304 403 V C -0.401 175.674 176.094 -0.031 0.000 1.042 403 V CA -1.012 61.214 62.300 -0.124 0.000 0.877 403 V CB 1.925 33.658 31.823 -0.148 0.000 0.996 403 V HN 0.651 nan 8.190 nan 0.000 0.425 404 R N 2.999 123.624 120.500 0.209 0.000 2.298 404 R HA 0.600 4.942 4.340 0.004 0.000 0.310 404 R C -1.288 175.105 176.300 0.154 0.000 1.068 404 R CA -0.221 56.037 56.100 0.263 0.000 0.957 404 R CB 1.182 31.593 30.300 0.186 0.000 1.003 404 R HN 0.557 nan 8.270 nan 0.000 0.454 405 V N 3.565 123.545 119.914 0.110 0.000 2.384 405 V HA 0.183 4.305 4.120 0.004 0.000 0.287 405 V C 0.157 176.359 176.094 0.181 0.000 1.020 405 V CA -0.664 61.717 62.300 0.134 0.000 0.850 405 V CB 1.506 33.362 31.823 0.056 0.000 0.987 405 V HN 0.813 nan 8.190 nan 0.000 0.436 406 S N 3.760 119.591 115.700 0.218 0.000 2.545 406 S HA 0.535 5.007 4.470 0.004 0.000 0.275 406 S C 1.026 175.602 174.600 -0.040 0.000 1.299 406 S CA 0.135 58.419 58.200 0.139 0.000 1.048 406 S CB 1.473 64.844 63.200 0.286 0.000 0.938 406 S HN 1.025 nan 8.310 nan 0.000 0.496 407 A N 4.624 127.236 122.820 -0.347 0.000 2.275 407 A HA 0.355 4.677 4.320 0.004 0.000 0.212 407 A C 0.040 177.469 177.584 -0.258 0.000 1.201 407 A CA -0.292 51.577 52.037 -0.279 0.000 0.843 407 A CB -0.327 18.476 19.000 -0.327 0.000 0.873 407 A HN 0.721 nan 8.150 nan 0.000 0.492 408 F N 0.744 120.615 119.950 -0.132 0.000 2.502 408 F HA 0.501 5.030 4.527 0.004 0.000 0.371 408 F C 1.074 176.911 175.800 0.060 0.000 1.083 408 F CA 0.435 58.346 58.000 -0.150 0.000 1.174 408 F CB 0.559 39.372 39.000 -0.312 0.000 1.096 408 F HN 0.205 nan 8.300 nan 0.000 0.545 409 G N 1.965 111.004 108.800 0.400 0.000 2.387 409 G HA2 0.206 4.169 3.960 0.004 0.000 0.294 409 G HA3 0.206 4.169 3.960 0.004 0.000 0.294 409 G C -1.670 173.429 174.900 0.331 0.000 1.509 409 G CA -1.087 44.142 45.100 0.214 0.000 0.806 409 G HN 0.441 nan 8.290 nan 0.000 0.546 410 H N 0.154 119.434 119.070 0.350 0.000 2.852 410 H HA 0.199 4.757 4.556 0.004 0.000 0.362 410 H C 1.672 177.202 175.328 0.335 0.000 1.122 410 H CA 0.109 56.376 56.048 0.364 0.000 1.419 410 H CB 1.401 31.289 29.762 0.209 0.000 1.401 410 H HN 0.609 nan 8.280 nan 0.000 0.609 411 R N 1.493 122.324 120.500 0.553 0.000 2.091 411 R HA -0.161 4.181 4.340 0.004 0.000 0.238 411 R C 1.811 178.222 176.300 0.186 0.000 1.136 411 R CA 1.650 57.930 56.100 0.301 0.000 0.959 411 R CB -0.306 30.188 30.300 0.323 0.000 0.856 411 R HN 0.587 nan 8.270 nan 0.000 0.437 412 E N 0.414 120.728 120.200 0.188 0.000 2.118 412 E HA -0.150 4.202 4.350 0.004 0.000 0.195 412 E C 1.310 177.974 176.600 0.106 0.000 0.992 412 E CA 1.615 58.088 56.400 0.121 0.000 0.804 412 E CB -0.353 29.408 29.700 0.103 0.000 0.741 412 E HN 0.400 nan 8.360 nan 0.000 0.458 413 N N -0.025 118.764 118.700 0.149 0.000 2.270 413 N HA -0.093 4.649 4.740 0.004 0.000 0.181 413 N C 1.656 177.201 175.510 0.059 0.000 1.016 413 N CA 0.808 53.920 53.050 0.104 0.000 0.870 413 N CB -0.125 38.444 38.487 0.136 0.000 0.979 413 N HN 0.217 nan 8.380 nan 0.000 0.431 414 I N 1.372 121.990 120.570 0.080 0.000 2.202 414 I HA -0.157 4.015 4.170 0.004 0.000 0.242 414 I C 2.260 178.386 176.117 0.016 0.000 1.091 414 I CA 0.774 62.106 61.300 0.053 0.000 1.368 414 I CB -1.144 36.884 38.000 0.046 0.000 1.058 414 I HN 0.071 nan 8.210 nan 0.000 0.410 415 L N 0.294 121.530 121.223 0.022 0.000 2.046 415 L HA -0.229 4.114 4.340 0.004 0.000 0.208 415 L C 2.597 179.446 176.870 -0.034 0.000 1.077 415 L CA 1.452 56.293 54.840 0.003 0.000 0.747 415 L CB -0.560 41.511 42.059 0.019 0.000 0.896 415 L HN 0.218 nan 8.230 nan 0.000 0.432 416 E N 0.559 120.737 120.200 -0.036 0.000 2.072 416 E HA -0.186 4.166 4.350 0.004 0.000 0.191 416 E C 2.116 178.616 176.600 -0.167 0.000 0.985 416 E CA 1.449 57.807 56.400 -0.070 0.000 0.801 416 E CB -0.135 29.545 29.700 -0.033 0.000 0.750 416 E HN 0.341 nan 8.360 nan 0.000 0.452 417 A N 0.045 122.738 122.820 -0.212 0.000 1.908 417 A HA -0.238 4.084 4.320 0.004 0.000 0.218 417 A C 2.596 179.711 177.584 -0.782 0.000 1.181 417 A CA 1.694 53.433 52.037 -0.496 0.000 0.627 417 A CB -1.135 17.640 19.000 -0.375 0.000 0.818 417 A HN 0.517 nan 8.150 nan 0.000 0.445 418 C N -0.547 118.547 119.300 -0.343 0.000 2.446 418 C HA -0.055 4.407 4.460 0.004 0.000 0.277 418 C C 2.905 177.816 174.990 -0.132 0.000 1.275 418 C CA 1.082 60.020 59.018 -0.133 0.000 1.727 418 C CB -1.288 26.460 27.740 0.014 0.000 2.010 418 C HN 0.836 nan 8.230 nan 0.000 0.486 419 R N 1.344 121.766 120.500 -0.129 0.000 2.096 419 R HA -0.099 4.243 4.340 0.004 0.000 0.235 419 R C 2.025 178.250 176.300 -0.124 0.000 1.127 419 R CA 1.558 57.601 56.100 -0.095 0.000 0.968 419 R CB -0.539 29.724 30.300 -0.061 0.000 0.861 419 R HN 0.395 nan 8.270 nan 0.000 0.440 420 R N -0.049 120.321 120.500 -0.216 0.000 2.081 420 R HA -0.050 4.292 4.340 0.004 0.000 0.235 420 R C 1.935 178.140 176.300 -0.159 0.000 1.131 420 R CA 1.776 57.739 56.100 -0.227 0.000 0.960 420 R CB -0.398 29.722 30.300 -0.299 0.000 0.856 420 R HN 0.194 nan 8.270 nan 0.000 0.436 421 F N 1.028 120.910 119.950 -0.112 0.000 2.095 421 F HA -0.173 4.356 4.527 0.003 0.000 0.298 421 F C 2.058 177.797 175.800 -0.103 0.000 1.104 421 F CA 1.214 59.142 58.000 -0.120 0.000 1.232 421 F CB -0.627 38.216 39.000 -0.261 0.000 0.987 421 F HN -0.068 nan 8.300 nan 0.000 0.475 422 K N -0.422 120.020 120.400 0.069 0.000 2.057 422 K HA -0.187 4.136 4.320 0.004 0.000 0.207 422 K C 2.203 178.799 176.600 -0.007 0.000 1.049 422 K CA 1.188 57.492 56.287 0.029 0.000 0.931 422 K CB -0.167 32.333 32.500 -0.001 0.000 0.714 422 K HN 0.129 nan 8.250 nan 0.000 0.440 423 Q N 0.703 120.474 119.800 -0.049 0.000 1.993 423 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 423 Q C 2.181 178.095 176.000 -0.145 0.000 0.984 423 Q CA 1.176 56.926 55.803 -0.089 0.000 0.837 423 Q CB -0.668 28.019 28.738 -0.084 0.000 0.902 423 Q HN 0.197 nan 8.270 nan 0.000 0.423 424 L N -0.408 120.700 121.223 -0.192 0.000 2.051 424 L HA -0.213 4.130 4.340 0.004 0.000 0.214 424 L C 1.329 177.965 176.870 -0.390 0.000 1.076 424 L CA 1.915 56.526 54.840 -0.382 0.000 0.758 424 L CB -0.429 41.240 42.059 -0.649 0.000 0.890 424 L HN 0.227 nan 8.230 nan 0.000 0.433 425 Y N -1.185 119.098 120.300 -0.028 0.000 2.500 425 Y HA 0.134 4.686 4.550 0.003 0.000 0.246 425 Y C 1.916 177.848 175.900 0.053 0.000 1.146 425 Y CA 0.024 58.124 58.100 0.001 0.000 1.230 425 Y CB -0.415 38.100 38.460 0.091 0.000 1.214 425 Y HN 0.267 nan 8.280 nan 0.000 0.526 426 K N -0.598 119.829 120.400 0.044 0.000 2.160 426 K HA -0.202 4.121 4.320 0.004 0.000 0.206 426 K C 0.413 177.066 176.600 0.089 0.000 1.047 426 K CA 2.100 58.390 56.287 0.005 0.000 0.930 426 K CB -0.448 31.994 32.500 -0.096 0.000 0.720 426 K HN 0.285 nan 8.250 nan 0.000 0.450 427 H N -0.131 119.060 119.070 0.202 0.000 2.538 427 H HA 0.146 4.704 4.556 0.004 0.000 0.286 427 H C 0.782 176.159 175.328 0.081 0.000 1.035 427 H CA 0.134 56.257 56.048 0.125 0.000 1.169 427 H CB -0.256 29.546 29.762 0.066 0.000 1.417 427 H HN 0.431 nan 8.280 nan 0.000 0.567 428 H N 0.025 119.135 119.070 0.066 0.000 2.562 428 H HA 0.096 4.655 4.556 0.004 0.000 0.267 428 H C -0.105 174.946 175.328 -0.462 0.000 0.959 428 H CA 0.504 56.437 56.048 -0.192 0.000 1.204 428 H CB 0.907 30.554 29.762 -0.192 0.000 1.430 428 H HN 0.316 nan 8.280 nan 0.000 0.545 429 H N -0.965 118.205 119.070 0.166 0.000 3.079 429 H HA 0.121 4.680 4.556 0.004 0.000 0.356 429 H C -0.210 175.203 175.328 0.141 0.000 1.221 429 H CA -0.445 55.709 56.048 0.176 0.000 1.185 429 H CB 1.531 31.283 29.762 -0.016 0.000 1.882 429 H HN 0.344 nan 8.280 nan 0.000 0.543 430 H N 0.000 119.134 119.070 0.107 0.000 2.539 430 H HA 0.000 4.559 4.556 0.004 0.000 0.296 430 H CA 0.000 56.098 56.048 0.083 0.000 1.023 430 H CB 0.000 29.804 29.762 0.070 0.000 1.292 430 H HN 0.000 nan 8.280 nan 0.000 0.496