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 2nt9_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQATLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.505 177.584 -0.131 0.000 1.274 25 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 25 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 26 T N -0.508 113.941 114.554 -0.176 0.000 2.890 26 T HA 0.772 5.123 4.350 0.002 0.000 0.295 26 T C -0.470 173.977 174.700 -0.421 0.000 0.993 26 T CA -0.271 61.657 62.100 -0.286 0.000 0.979 26 T CB 1.563 70.266 68.868 -0.275 0.000 0.967 26 T HN 1.610 nan 8.240 nan 0.000 0.441 27 T N 2.532 116.804 114.554 -0.471 0.000 2.912 27 T HA 0.642 4.993 4.350 0.002 0.000 0.299 27 T C -1.684 172.724 174.700 -0.487 0.000 1.052 27 T CA -0.583 61.248 62.100 -0.449 0.000 0.996 27 T CB 0.920 69.656 68.868 -0.219 0.000 1.070 27 T HN 0.517 nan 8.240 nan 0.000 0.465 28 Y N 3.336 123.575 120.300 -0.101 0.000 2.387 28 Y HA 0.415 4.966 4.550 0.002 0.000 0.336 28 Y C 1.352 177.137 175.900 -0.193 0.000 1.067 28 Y CA -1.115 56.898 58.100 -0.145 0.000 1.114 28 Y CB 1.445 39.844 38.460 -0.101 0.000 1.208 28 Y HN 0.682 nan 8.280 nan 0.000 0.458 29 N N 1.235 119.812 118.700 -0.205 0.000 2.376 29 N HA 0.280 5.021 4.740 0.002 0.000 0.177 29 N C -0.313 175.053 175.510 -0.239 0.000 1.024 29 N CA 0.767 53.566 53.050 -0.418 0.000 0.893 29 N CB 0.424 38.207 38.487 -1.175 0.000 0.980 29 N HN 0.629 nan 8.380 nan 0.000 0.439 30 A N -0.437 122.296 122.820 -0.145 0.000 2.594 30 A HA 0.675 4.996 4.320 0.002 0.000 0.295 30 A C -1.571 176.057 177.584 0.074 0.000 1.071 30 A CA -0.562 51.541 52.037 0.111 0.000 0.685 30 A CB 1.305 20.422 19.000 0.196 0.000 1.285 30 A HN -0.134 nan 8.150 nan 0.000 0.405 31 V N 1.131 121.146 119.914 0.168 0.000 2.588 31 V HA 0.583 4.704 4.120 0.002 0.000 0.304 31 V C -0.559 175.621 176.094 0.142 0.000 1.042 31 V CA -0.608 61.722 62.300 0.050 0.000 0.877 31 V CB 1.703 33.531 31.823 0.008 0.000 0.996 31 V HN 0.752 nan 8.190 nan 0.000 0.425 32 V N 3.964 123.904 119.914 0.045 0.000 2.459 32 V HA 0.848 4.969 4.120 0.002 0.000 0.295 32 V C 0.078 176.229 176.094 0.096 0.000 1.029 32 V CA -0.150 62.194 62.300 0.073 0.000 0.874 32 V CB 1.777 33.545 31.823 -0.092 0.000 0.985 32 V HN 1.084 nan 8.190 nan 0.000 0.438 33 S N 3.853 119.660 115.700 0.179 0.000 2.596 33 S HA 0.550 5.021 4.470 0.002 0.000 0.270 33 S C 0.054 174.782 174.600 0.213 0.000 1.155 33 S CA -0.916 57.407 58.200 0.205 0.000 0.827 33 S CB 2.218 65.481 63.200 0.106 0.000 1.130 33 S HN 0.383 nan 8.310 nan 0.000 0.467 34 K N 0.912 121.395 120.400 0.139 0.000 2.228 34 K HA 0.246 4.567 4.320 0.002 0.000 0.202 34 K C 0.433 177.055 176.600 0.036 0.000 1.051 34 K CA 0.487 56.800 56.287 0.043 0.000 0.960 34 K CB -0.364 32.103 32.500 -0.054 0.000 0.743 34 K HN 0.621 nan 8.250 nan 0.000 0.458 35 S N 0.872 116.596 115.700 0.040 0.000 2.584 35 S HA 0.089 4.560 4.470 0.002 0.000 0.273 35 S C 1.219 175.835 174.600 0.026 0.000 1.311 35 S CA -0.371 57.844 58.200 0.025 0.000 1.034 35 S CB 1.584 64.797 63.200 0.021 0.000 0.939 35 S HN 0.311 nan 8.310 nan 0.000 0.513 36 S N 0.861 116.570 115.700 0.016 0.000 2.470 36 S HA -0.010 4.461 4.470 0.002 0.000 0.222 36 S C 1.714 176.316 174.600 0.004 0.000 1.024 36 S CA 0.477 58.682 58.200 0.009 0.000 0.931 36 S CB -0.265 62.939 63.200 0.006 0.000 0.791 36 S HN 0.572 nan 8.310 nan 0.000 0.513 37 S N 1.519 117.223 115.700 0.006 0.000 2.547 37 S HA -0.072 4.399 4.470 0.002 0.000 0.235 37 S C 1.255 175.858 174.600 0.006 0.000 0.980 37 S CA 0.977 59.179 58.200 0.005 0.000 0.941 37 S CB -0.690 62.513 63.200 0.005 0.000 0.763 37 S HN 0.580 nan 8.310 nan 0.000 0.532 38 D N -0.318 120.088 120.400 0.010 0.000 2.224 38 D HA 0.256 4.897 4.640 0.002 0.000 0.205 38 D C 1.258 177.562 176.300 0.005 0.000 0.965 38 D CA 1.238 55.245 54.000 0.012 0.000 0.852 38 D CB 0.140 40.953 40.800 0.022 0.000 0.947 38 D HN 0.565 nan 8.370 nan 0.000 0.494 39 G N 0.228 109.026 108.800 -0.003 0.000 2.637 39 G HA2 -0.207 3.754 3.960 0.002 0.000 0.211 39 G HA3 -0.207 3.754 3.960 0.002 0.000 0.211 39 G C -0.939 173.943 174.900 -0.031 0.000 1.213 39 G CA -0.206 44.887 45.100 -0.012 0.000 1.207 39 G HN 0.265 nan 8.290 nan 0.000 0.559 40 K N 1.627 122.004 120.400 -0.037 0.000 2.502 40 K HA 0.481 4.802 4.320 0.002 0.000 0.244 40 K C 0.057 176.597 176.600 -0.100 0.000 1.249 40 K CA 0.426 56.667 56.287 -0.076 0.000 1.193 40 K CB 0.076 32.540 32.500 -0.060 0.000 1.674 40 K HN 0.819 nan 8.250 nan 0.000 0.302 41 T N -1.936 112.558 114.554 -0.099 0.000 2.908 41 T HA 0.493 4.844 4.350 0.002 0.000 0.290 41 T C -0.264 174.368 174.700 -0.113 0.000 1.034 41 T CA -0.846 61.222 62.100 -0.052 0.000 1.010 41 T CB 0.736 69.623 68.868 0.032 0.000 1.068 41 T HN 0.175 nan 8.240 nan 0.000 0.481 42 F N 1.295 121.267 119.950 0.037 0.000 2.410 42 F HA 0.407 4.935 4.527 0.002 0.000 0.334 42 F C 1.949 177.786 175.800 0.062 0.000 1.134 42 F CA -0.520 57.507 58.000 0.045 0.000 1.227 42 F CB 1.094 40.120 39.000 0.042 0.000 1.194 42 F HN 0.579 nan 8.300 nan 0.000 0.571 43 K N -0.025 120.530 120.400 0.257 0.000 2.284 43 K HA 0.051 4.372 4.320 0.002 0.000 0.198 43 K C 0.564 177.315 176.600 0.251 0.000 1.048 43 K CA 0.769 57.181 56.287 0.209 0.000 0.987 43 K CB 0.126 32.710 32.500 0.141 0.000 0.800 43 K HN 0.737 nan 8.250 nan 0.000 0.486 44 T N -2.419 112.268 114.554 0.222 0.000 2.908 44 T HA 0.414 4.765 4.350 0.002 0.000 0.290 44 T C 1.235 175.964 174.700 0.048 0.000 1.034 44 T CA -0.800 61.400 62.100 0.167 0.000 1.010 44 T CB 1.568 70.516 68.868 0.133 0.000 1.068 44 T HN -0.111 nan 8.240 nan 0.000 0.481 45 I N 1.488 122.028 120.570 -0.049 0.000 2.252 45 I HA -0.033 4.138 4.170 0.002 0.000 0.245 45 I C 3.017 179.076 176.117 -0.096 0.000 1.102 45 I CA 1.413 62.636 61.300 -0.128 0.000 1.385 45 I CB -0.712 37.186 38.000 -0.170 0.000 1.064 45 I HN 0.878 nan 8.210 nan 0.000 0.414 46 A N 0.754 123.546 122.820 -0.046 0.000 1.908 46 A HA -0.261 4.060 4.320 0.002 0.000 0.218 46 A C 1.961 179.492 177.584 -0.087 0.000 1.181 46 A CA 2.236 54.244 52.037 -0.049 0.000 0.627 46 A CB -0.625 18.370 19.000 -0.008 0.000 0.818 46 A HN 0.350 nan 8.150 nan 0.000 0.445 47 D N -0.034 120.326 120.400 -0.066 0.000 2.117 47 D HA -0.045 4.596 4.640 0.002 0.000 0.197 47 D C 2.268 178.283 176.300 -0.476 0.000 0.987 47 D CA 1.563 55.511 54.000 -0.087 0.000 0.829 47 D CB -0.506 40.387 40.800 0.154 0.000 0.961 47 D HN 0.426 nan 8.370 nan 0.000 0.460 48 A N 0.699 123.092 122.820 -0.712 0.000 1.902 48 A HA -0.143 4.178 4.320 0.002 0.000 0.217 48 A C 2.390 179.700 177.584 -0.458 0.000 1.181 48 A CA 0.952 52.349 52.037 -1.067 0.000 0.623 48 A CB -0.715 17.939 19.000 -0.576 0.000 0.818 48 A HN 0.195 nan 8.150 nan 0.000 0.443 49 I N -0.250 120.162 120.570 -0.264 0.000 2.179 49 I HA -0.276 3.895 4.170 0.002 0.000 0.242 49 I C 2.955 178.900 176.117 -0.288 0.000 1.088 49 I CA 1.127 62.307 61.300 -0.201 0.000 1.357 49 I CB -0.386 37.547 38.000 -0.111 0.000 1.051 49 I HN 0.345 nan 8.210 nan 0.000 0.409 50 A N 0.581 123.266 122.820 -0.226 0.000 2.024 50 A HA -0.223 4.098 4.320 0.002 0.000 0.220 50 A C 2.406 179.870 177.584 -0.200 0.000 1.164 50 A CA 2.037 53.968 52.037 -0.177 0.000 0.643 50 A CB -0.779 18.160 19.000 -0.102 0.000 0.806 50 A HN 0.548 nan 8.150 nan 0.000 0.451 51 S N -0.188 115.364 115.700 -0.247 0.000 2.555 51 S HA 0.377 4.848 4.470 0.002 0.000 0.230 51 S C 0.956 175.400 174.600 -0.260 0.000 0.978 51 S CA 0.437 58.549 58.200 -0.147 0.000 0.934 51 S CB -0.738 62.441 63.200 -0.036 0.000 0.766 51 S HN 0.944 nan 8.310 nan 0.000 0.533 52 A N 3.777 126.208 122.820 -0.648 0.000 2.488 52 A HA 0.493 4.814 4.320 0.002 0.000 0.249 52 A C -1.781 175.554 177.584 -0.416 0.000 1.083 52 A CA -1.361 50.044 52.037 -1.054 0.000 0.768 52 A CB -0.329 17.774 19.000 -1.495 0.000 1.017 52 A HN 0.460 nan 8.150 nan 0.000 0.496 53 P HA 0.222 nan 4.420 nan 0.000 0.267 53 P C 0.068 177.308 177.300 -0.100 0.000 1.200 53 P CA 0.173 63.223 63.100 -0.084 0.000 0.772 53 P CB 0.507 32.211 31.700 0.006 0.000 0.855 54 A N 1.984 124.763 122.820 -0.068 0.000 2.483 54 A HA 0.518 4.839 4.320 0.002 0.000 0.238 54 A C 0.973 178.535 177.584 -0.037 0.000 1.070 54 A CA 1.049 53.050 52.037 -0.059 0.000 0.770 54 A CB -0.927 18.047 19.000 -0.043 0.000 1.008 54 A HN 0.949 nan 8.150 nan 0.000 0.497 55 G N -0.146 108.632 108.800 -0.036 0.000 2.265 55 G HA2 0.332 4.293 3.960 0.002 0.000 0.246 55 G HA3 0.332 4.293 3.960 0.002 0.000 0.246 55 G C 0.161 175.053 174.900 -0.013 0.000 1.299 55 G CA 0.421 45.511 45.100 -0.017 0.000 1.117 55 G HN 2.145 nan 8.290 nan 0.000 0.485 56 S N -1.273 114.432 115.700 0.007 0.000 3.053 56 S HA 0.437 4.908 4.470 0.002 0.000 0.255 56 S C 0.521 175.149 174.600 0.046 0.000 0.976 56 S CA 1.036 59.246 58.200 0.017 0.000 1.159 56 S CB -0.134 63.068 63.200 0.004 0.000 1.110 56 S HN 2.031 nan 8.310 nan 0.000 0.633 57 T N 2.255 116.846 114.554 0.060 0.000 2.926 57 T HA 0.403 4.753 4.350 0.002 0.000 0.307 57 T C -2.654 172.128 174.700 0.137 0.000 1.059 57 T CA -1.266 60.885 62.100 0.085 0.000 1.122 57 T CB -0.061 68.859 68.868 0.086 0.000 0.972 57 T HN 0.129 nan 8.240 nan 0.000 0.545 58 P HA 0.205 nan 4.420 nan 0.000 0.265 58 P C -1.175 176.276 177.300 0.252 0.000 1.193 58 P CA -0.217 63.009 63.100 0.209 0.000 0.765 58 P CB 0.142 31.910 31.700 0.114 0.000 0.823 59 F N 3.741 123.777 119.950 0.143 0.000 2.499 59 F HA 0.359 4.887 4.527 0.002 0.000 0.333 59 F C -0.963 174.915 175.800 0.130 0.000 1.138 59 F CA -0.728 57.328 58.000 0.094 0.000 0.945 59 F CB 1.491 40.515 39.000 0.040 0.000 1.181 59 F HN -0.008 nan 8.300 nan 0.000 0.435 60 V N 7.425 127.225 119.914 -0.190 0.000 2.409 60 V HA 0.465 4.586 4.120 0.002 0.000 0.291 60 V C -0.171 175.873 176.094 -0.083 0.000 1.020 60 V CA -0.695 61.592 62.300 -0.021 0.000 0.848 60 V CB 1.620 33.454 31.823 0.019 0.000 0.990 60 V HN 0.558 nan 8.190 nan 0.000 0.430 61 I N 5.543 126.112 120.570 -0.002 0.000 2.389 61 I HA 0.391 4.562 4.170 0.002 0.000 0.288 61 I C -0.614 175.402 176.117 -0.168 0.000 0.999 61 I CA -0.728 60.535 61.300 -0.061 0.000 1.129 61 I CB 1.853 39.859 38.000 0.010 0.000 1.288 61 I HN 0.431 nan 8.210 nan 0.000 0.444 62 L N 8.432 129.420 121.223 -0.390 0.000 2.290 62 L HA 0.502 4.843 4.340 0.002 0.000 0.284 62 L C -0.612 176.084 176.870 -0.290 0.000 1.078 62 L CA 0.260 54.761 54.840 -0.564 0.000 0.815 62 L CB 0.628 41.990 42.059 -1.162 0.000 1.162 62 L HN 0.406 nan 8.230 nan 0.000 0.435 63 I N 6.064 126.505 120.570 -0.216 0.000 2.359 63 I HA 0.317 4.488 4.170 0.002 0.000 0.284 63 I C -0.073 176.006 176.117 -0.062 0.000 1.018 63 I CA -0.861 60.337 61.300 -0.169 0.000 1.173 63 I CB 0.826 38.695 38.000 -0.219 0.000 1.326 63 I HN 0.490 nan 8.210 nan 0.000 0.462 64 K N 4.105 124.513 120.400 0.013 0.000 2.219 64 K HA 0.210 4.531 4.320 0.002 0.000 0.258 64 K C -0.066 176.639 176.600 0.175 0.000 1.008 64 K CA -0.574 55.757 56.287 0.073 0.000 0.928 64 K CB 0.432 32.976 32.500 0.073 0.000 0.983 64 K HN 0.404 nan 8.250 nan 0.000 0.484 65 N N 0.719 119.486 118.700 0.111 0.000 2.292 65 N HA 0.070 4.811 4.740 0.002 0.000 0.258 65 N C 0.432 175.997 175.510 0.091 0.000 1.261 65 N CA 0.976 54.089 53.050 0.104 0.000 0.845 65 N CB 0.328 38.845 38.487 0.050 0.000 1.064 65 N HN 0.727 nan 8.380 nan 0.000 0.471 66 G N -0.650 108.185 108.800 0.058 0.000 2.339 66 G HA2 0.168 4.129 3.960 0.002 0.000 0.302 66 G HA3 0.168 4.129 3.960 0.002 0.000 0.302 66 G C -1.673 173.106 174.900 -0.201 0.000 1.425 66 G CA -0.829 44.171 45.100 -0.167 0.000 0.899 66 G HN 0.319 nan 8.290 nan 0.000 0.619 67 V N 1.102 120.838 119.914 -0.297 0.000 2.333 67 V HA 0.454 4.575 4.120 0.002 0.000 0.274 67 V C -0.927 174.997 176.094 -0.282 0.000 1.028 67 V CA -0.532 61.672 62.300 -0.159 0.000 0.851 67 V CB 0.535 32.315 31.823 -0.073 0.000 1.000 67 V HN 0.544 nan 8.190 nan 0.000 0.456 68 Y N 3.107 123.424 120.300 0.027 0.000 2.434 68 Y HA 0.287 4.838 4.550 0.002 0.000 0.341 68 Y C 0.968 176.885 175.900 0.028 0.000 0.965 68 Y CA -0.478 57.640 58.100 0.030 0.000 1.205 68 Y CB 0.618 39.098 38.460 0.034 0.000 1.121 68 Y HN 0.616 nan 8.280 nan 0.000 0.507 69 N N 4.798 123.566 118.700 0.115 0.000 2.549 69 N HA 0.073 4.814 4.740 0.002 0.000 0.267 69 N C -1.019 174.543 175.510 0.087 0.000 1.182 69 N CA 0.155 53.253 53.050 0.081 0.000 1.019 69 N CB 0.192 38.707 38.487 0.047 0.000 1.380 69 N HN 0.761 nan 8.380 nan 0.000 0.505 70 E N 2.025 122.277 120.200 0.087 0.000 2.366 70 E HA 0.353 4.704 4.350 0.002 0.000 0.278 70 E C -1.087 175.533 176.600 0.035 0.000 0.923 70 E CA -0.781 55.659 56.400 0.067 0.000 0.761 70 E CB 2.220 31.972 29.700 0.087 0.000 1.231 70 E HN 0.392 nan 8.360 nan 0.000 0.443 71 R N 1.792 122.298 120.500 0.010 0.000 2.494 71 R HA 0.596 4.937 4.340 0.002 0.000 0.305 71 R C -0.786 175.508 176.300 -0.010 0.000 0.959 71 R CA -0.635 55.455 56.100 -0.017 0.000 0.864 71 R CB 1.314 31.573 30.300 -0.070 0.000 1.159 71 R HN 0.311 nan 8.270 nan 0.000 0.446 72 L N 1.566 122.780 121.223 -0.015 0.000 2.386 72 L HA 0.524 4.864 4.340 0.002 0.000 0.271 72 L C -0.445 176.398 176.870 -0.045 0.000 0.993 72 L CA -0.793 54.032 54.840 -0.024 0.000 0.819 72 L CB 2.577 44.623 42.059 -0.021 0.000 1.294 72 L HN 0.543 nan 8.230 nan 0.000 0.414 73 T N 3.756 118.280 114.554 -0.051 0.000 2.791 73 T HA 0.503 4.854 4.350 0.002 0.000 0.288 73 T C -0.248 174.389 174.700 -0.105 0.000 0.999 73 T CA -0.384 61.670 62.100 -0.077 0.000 0.952 73 T CB 1.153 69.994 68.868 -0.045 0.000 0.938 73 T HN 0.157 nan 8.240 nan 0.000 0.444 74 I N 4.705 125.176 120.570 -0.164 0.000 2.301 74 I HA 0.248 4.419 4.170 0.002 0.000 0.292 74 I C 1.566 177.592 176.117 -0.152 0.000 1.046 74 I CA -0.354 60.842 61.300 -0.172 0.000 1.282 74 I CB 0.458 38.276 38.000 -0.303 0.000 1.409 74 I HN 0.764 nan 8.210 nan 0.000 0.484 75 T N 2.440 116.927 114.554 -0.111 0.000 3.040 75 T HA 0.200 4.551 4.350 0.002 0.000 0.266 75 T C 0.823 175.472 174.700 -0.086 0.000 1.005 75 T CA -0.302 61.739 62.100 -0.100 0.000 0.906 75 T CB 0.468 69.286 68.868 -0.083 0.000 1.082 75 T HN 0.437 nan 8.240 nan 0.000 0.531 76 R N 2.038 122.489 120.500 -0.082 0.000 2.254 76 R HA 0.355 4.696 4.340 0.002 0.000 0.318 76 R C -0.759 175.510 176.300 -0.053 0.000 1.031 76 R CA -0.610 55.446 56.100 -0.073 0.000 0.905 76 R CB 0.458 30.699 30.300 -0.097 0.000 1.050 76 R HN 0.151 nan 8.270 nan 0.000 0.456 77 N N 2.670 121.340 118.700 -0.050 0.000 2.453 77 N HA -0.062 4.679 4.740 0.002 0.000 0.253 77 N C 0.150 175.640 175.510 -0.033 0.000 1.252 77 N CA 0.342 53.365 53.050 -0.044 0.000 0.917 77 N CB 0.312 38.775 38.487 -0.041 0.000 1.117 77 N HN 0.659 nan 8.380 nan 0.000 0.442 78 N N -0.362 118.302 118.700 -0.060 0.000 2.754 78 N HA -0.193 4.548 4.740 0.002 0.000 0.248 78 N C -1.257 174.146 175.510 -0.179 0.000 1.093 78 N CA 0.270 53.287 53.050 -0.055 0.000 0.699 78 N CB -1.120 37.421 38.487 0.090 0.000 1.016 78 N HN 0.523 nan 8.380 nan 0.000 0.552 79 L N 1.705 122.748 121.223 -0.299 0.000 2.307 79 L HA 0.492 4.833 4.340 0.002 0.000 0.282 79 L C -0.330 176.129 176.870 -0.685 0.000 1.051 79 L CA -0.385 54.333 54.840 -0.203 0.000 0.804 79 L CB 0.964 43.061 42.059 0.064 0.000 1.197 79 L HN 0.177 nan 8.230 nan 0.000 0.431 80 H N 6.332 125.343 119.070 -0.098 0.000 2.782 80 H HA 0.430 4.987 4.556 0.002 0.000 0.347 80 H C -1.175 174.035 175.328 -0.197 0.000 1.038 80 H CA -0.623 55.253 56.048 -0.287 0.000 1.255 80 H CB 1.579 31.232 29.762 -0.182 0.000 1.623 80 H HN 0.522 nan 8.280 nan 0.000 0.525 81 L N 2.531 123.626 121.223 -0.213 0.000 2.317 81 L HA 0.471 4.812 4.340 0.002 0.000 0.281 81 L C 0.141 176.959 176.870 -0.087 0.000 1.024 81 L CA -0.584 54.203 54.840 -0.089 0.000 0.810 81 L CB 1.898 43.950 42.059 -0.011 0.000 1.240 81 L HN 0.329 nan 8.230 nan 0.000 0.427 82 K N 1.826 122.186 120.400 -0.066 0.000 2.579 82 K HA 0.519 4.840 4.320 0.002 0.000 0.250 82 K C -0.301 176.250 176.600 -0.080 0.000 0.952 82 K CA -0.432 55.821 56.287 -0.057 0.000 0.857 82 K CB 1.824 34.325 32.500 0.001 0.000 1.123 82 K HN 0.767 nan 8.250 nan 0.000 0.433 83 G N 1.858 110.633 108.800 -0.042 0.000 2.476 83 G HA2 0.026 3.987 3.960 0.002 0.000 0.269 83 G HA3 0.026 3.987 3.960 0.002 0.000 0.269 83 G C 0.405 175.293 174.900 -0.020 0.000 1.195 83 G CA -0.319 44.765 45.100 -0.027 0.000 0.843 83 G HN 0.881 nan 8.290 nan 0.000 0.545 84 E N -0.357 119.838 120.200 -0.009 0.000 2.110 84 E HA -0.061 4.290 4.350 0.002 0.000 0.193 84 E C 0.917 177.526 176.600 0.015 0.000 0.988 84 E CA 1.274 57.675 56.400 0.000 0.000 0.804 84 E CB 0.100 29.807 29.700 0.012 0.000 0.745 84 E HN 0.502 nan 8.360 nan 0.000 0.458 85 S N -2.059 113.656 115.700 0.024 0.000 2.547 85 S HA 0.310 4.781 4.470 0.002 0.000 0.270 85 S C 0.053 174.673 174.600 0.033 0.000 1.150 85 S CA -0.931 57.285 58.200 0.026 0.000 0.850 85 S CB 1.672 64.887 63.200 0.025 0.000 1.118 85 S HN 0.164 nan 8.310 nan 0.000 0.461 86 R N 1.526 122.045 120.500 0.031 0.000 2.096 86 R HA -0.058 4.283 4.340 0.002 0.000 0.235 86 R C 1.633 177.956 176.300 0.037 0.000 1.127 86 R CA 2.005 58.128 56.100 0.038 0.000 0.968 86 R CB -0.601 29.721 30.300 0.036 0.000 0.861 86 R HN 0.851 nan 8.270 nan 0.000 0.440 87 N N -1.423 117.295 118.700 0.029 0.000 2.166 87 N HA -0.112 4.629 4.740 0.002 0.000 0.186 87 N C 1.491 177.018 175.510 0.028 0.000 1.019 87 N CA 1.079 54.143 53.050 0.024 0.000 0.856 87 N CB -0.039 38.458 38.487 0.017 0.000 0.993 87 N HN 0.322 nan 8.380 nan 0.000 0.426 88 G N -0.619 108.202 108.800 0.035 0.000 2.850 88 G HA2 0.351 4.312 3.960 0.002 0.000 0.211 88 G HA3 0.351 4.312 3.960 0.002 0.000 0.211 88 G C 0.004 174.944 174.900 0.068 0.000 1.124 88 G CA -0.091 45.032 45.100 0.040 0.000 0.769 88 G HN 0.267 nan 8.290 nan 0.000 0.535 89 A N 0.859 123.730 122.820 0.085 0.000 2.280 89 A HA 0.682 5.003 4.320 0.002 0.000 0.320 89 A C -0.953 176.716 177.584 0.142 0.000 1.366 89 A CA -0.307 51.814 52.037 0.140 0.000 0.938 89 A CB 0.976 20.039 19.000 0.105 0.000 1.157 89 A HN 0.215 nan 8.150 nan 0.000 0.536 90 V N 4.210 124.241 119.914 0.195 0.000 2.588 90 V HA 0.438 4.559 4.120 0.002 0.000 0.304 90 V C -0.405 175.824 176.094 0.225 0.000 1.042 90 V CA -0.308 62.087 62.300 0.157 0.000 0.877 90 V CB 1.717 33.597 31.823 0.095 0.000 0.996 90 V HN 0.747 nan 8.190 nan 0.000 0.425 91 I N 3.875 124.543 120.570 0.164 0.000 2.362 91 I HA 0.831 5.002 4.170 0.002 0.000 0.289 91 I C 0.146 176.329 176.117 0.109 0.000 0.994 91 I CA -0.377 61.016 61.300 0.156 0.000 1.158 91 I CB 1.664 39.733 38.000 0.114 0.000 1.315 91 I HN 0.733 nan 8.210 nan 0.000 0.451 92 A N 5.159 128.039 122.820 0.100 0.000 2.486 92 A HA 0.986 5.307 4.320 0.002 0.000 0.300 92 A C -1.195 176.423 177.584 0.057 0.000 1.048 92 A CA -0.507 51.572 52.037 0.070 0.000 0.696 92 A CB 1.941 20.978 19.000 0.061 0.000 1.278 92 A HN 0.861 nan 8.150 nan 0.000 0.405 93 A N 0.294 123.140 122.820 0.044 0.000 2.589 93 A HA 0.846 5.167 4.320 0.002 0.000 0.296 93 A C -0.506 177.101 177.584 0.040 0.000 1.062 93 A CA 0.101 52.154 52.037 0.028 0.000 0.686 93 A CB 1.091 20.087 19.000 -0.006 0.000 1.282 93 A HN 2.471 nan 8.150 nan 0.000 0.404 94 A N 1.407 124.258 122.820 0.052 0.000 2.253 94 A HA 0.750 5.071 4.320 0.002 0.000 0.316 94 A C -0.195 177.429 177.584 0.066 0.000 1.327 94 A CA -0.142 51.960 52.037 0.109 0.000 0.917 94 A CB -0.106 18.978 19.000 0.139 0.000 1.162 94 A HN 1.135 nan 8.150 nan 0.000 0.535 95 T N 1.553 116.126 114.554 0.032 0.000 3.237 95 T HA 0.602 4.953 4.350 0.002 0.000 0.319 95 T C -0.170 174.433 174.700 -0.161 0.000 1.037 95 T CA -0.012 62.021 62.100 -0.112 0.000 1.048 95 T CB 1.399 70.059 68.868 -0.347 0.000 1.081 95 T HN 1.120 nan 8.240 nan 0.000 0.455 96 A N 1.839 124.483 122.820 -0.293 0.000 2.269 96 A HA 0.912 5.233 4.320 0.002 0.000 0.319 96 A C 1.567 179.036 177.584 -0.192 0.000 1.110 96 A CA -0.195 51.538 52.037 -0.507 0.000 0.847 96 A CB 0.346 18.634 19.000 -1.186 0.000 1.161 96 A HN 1.049 nan 8.150 nan 0.000 0.497 97 A N 0.290 123.018 122.820 -0.155 0.000 1.972 97 A HA 0.133 4.454 4.320 0.002 0.000 0.219 97 A C 1.858 179.457 177.584 0.025 0.000 1.169 97 A CA 2.045 54.075 52.037 -0.013 0.000 0.635 97 A CB -0.890 18.090 19.000 -0.035 0.000 0.810 97 A HN 1.460 nan 8.150 nan 0.000 0.446 98 G N -1.136 107.636 108.800 -0.047 0.000 2.985 98 G HA2 0.271 4.232 3.960 0.002 0.000 0.209 98 G HA3 0.271 4.232 3.960 0.002 0.000 0.209 98 G C 0.480 175.400 174.900 0.033 0.000 1.165 98 G CA 0.505 45.601 45.100 -0.007 0.000 0.776 98 G HN 0.352 nan 8.290 nan 0.000 0.541 99 T N 1.556 116.153 114.554 0.071 0.000 2.916 99 T HA 0.323 4.674 4.350 0.002 0.000 0.303 99 T C 0.283 175.122 174.700 0.232 0.000 1.025 99 T CA 0.137 62.344 62.100 0.178 0.000 1.142 99 T CB 1.260 70.267 68.868 0.231 0.000 0.947 99 T HN -0.026 nan 8.240 nan 0.000 0.544 100 L N 3.312 124.620 121.223 0.142 0.000 2.325 100 L HA 0.445 4.786 4.340 0.002 0.000 0.279 100 L C 0.850 177.701 176.870 -0.031 0.000 1.054 100 L CA -0.879 53.974 54.840 0.022 0.000 0.804 100 L CB 0.934 42.999 42.059 0.011 0.000 1.200 100 L HN 0.514 nan 8.230 nan 0.000 0.436 101 K N 0.850 121.098 120.400 -0.254 0.000 2.155 101 K HA 0.251 4.572 4.320 0.002 0.000 0.237 101 K C 1.096 177.616 176.600 -0.134 0.000 1.040 101 K CA -0.590 55.510 56.287 -0.312 0.000 0.912 101 K CB 0.782 32.925 32.500 -0.596 0.000 1.137 101 K HN 0.497 nan 8.250 nan 0.000 0.498 102 S N 1.593 117.232 115.700 -0.101 0.000 2.374 102 S HA -0.174 4.297 4.470 0.002 0.000 0.227 102 S C 1.184 175.747 174.600 -0.062 0.000 1.037 102 S CA 2.072 60.242 58.200 -0.051 0.000 1.024 102 S CB -0.427 62.753 63.200 -0.033 0.000 0.861 102 S HN 0.734 nan 8.310 nan 0.000 0.456 103 D N 0.080 120.424 120.400 -0.094 0.000 2.363 103 D HA 0.212 4.853 4.640 0.002 0.000 0.226 103 D C 1.208 177.463 176.300 -0.074 0.000 1.020 103 D CA 0.750 54.703 54.000 -0.079 0.000 0.892 103 D CB -0.752 39.995 40.800 -0.088 0.000 0.900 103 D HN 0.410 nan 8.370 nan 0.000 0.531 104 G N -0.063 108.689 108.800 -0.080 0.000 2.179 104 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 104 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 104 G C 0.387 175.243 174.900 -0.074 0.000 0.977 104 G CA 0.461 45.524 45.100 -0.061 0.000 0.641 104 G HN 0.845 nan 8.290 nan 0.000 0.533 105 S N -0.407 115.223 115.700 -0.115 0.000 2.632 105 S HA 0.701 5.172 4.470 0.002 0.000 0.271 105 S C 0.204 174.712 174.600 -0.154 0.000 1.260 105 S CA -0.483 57.646 58.200 -0.118 0.000 1.010 105 S CB 1.877 65.000 63.200 -0.129 0.000 0.965 105 S HN 0.431 nan 8.310 nan 0.000 0.534 106 K N 0.642 120.987 120.400 -0.092 0.000 2.237 106 K HA 0.118 4.439 4.320 0.002 0.000 0.270 106 K C 0.144 176.712 176.600 -0.054 0.000 1.015 106 K CA -0.261 55.999 56.287 -0.044 0.000 0.949 106 K CB 0.474 32.981 32.500 0.011 0.000 0.976 106 K HN 0.783 nan 8.250 nan 0.000 0.472 107 W N 1.531 122.828 121.300 -0.006 0.000 2.363 107 W HA -0.109 4.552 4.660 0.002 0.000 0.296 107 W C 1.099 177.623 176.519 0.009 0.000 1.212 107 W CA 1.662 59.009 57.345 0.004 0.000 1.260 107 W CB -0.109 29.351 29.460 -0.001 0.000 1.131 107 W HN 0.956 nan 8.180 nan 0.000 0.530 108 G N -0.629 108.303 108.800 0.220 0.000 2.781 108 G HA2 -0.273 3.688 3.960 0.002 0.000 0.683 108 G HA3 -0.273 3.688 3.960 0.002 0.000 0.683 108 G C 0.385 175.360 174.900 0.126 0.000 1.390 108 G CA -0.298 44.885 45.100 0.139 0.000 0.850 108 G HN 0.030 nan 8.290 nan 0.000 0.557 109 T N 1.083 115.688 114.554 0.084 0.000 2.643 109 T HA 0.039 4.390 4.350 0.002 0.000 0.264 109 T C 2.979 177.741 174.700 0.103 0.000 1.045 109 T CA 3.276 65.410 62.100 0.057 0.000 1.155 109 T CB -0.675 68.193 68.868 0.001 0.000 0.863 109 T HN 1.706 nan 8.240 nan 0.000 0.420 110 A N 1.385 124.279 122.820 0.124 0.000 1.908 110 A HA 0.031 4.352 4.320 0.002 0.000 0.218 110 A C 2.604 180.245 177.584 0.094 0.000 1.181 110 A CA 1.993 53.999 52.037 -0.051 0.000 0.627 110 A CB -1.394 17.601 19.000 -0.007 0.000 0.818 110 A HN 0.542 nan 8.150 nan 0.000 0.445 111 G N -0.409 108.505 108.800 0.191 0.000 2.509 111 G HA2 -0.082 3.879 3.960 0.002 0.000 0.218 111 G HA3 -0.082 3.879 3.960 0.002 0.000 0.218 111 G C 1.708 176.676 174.900 0.113 0.000 1.124 111 G CA 1.431 46.709 45.100 0.296 0.000 0.776 111 G HN 0.889 nan 8.290 nan 0.000 0.547 112 S N -0.444 115.281 115.700 0.041 0.000 2.561 112 S HA 0.171 4.642 4.470 0.002 0.000 0.225 112 S C 1.262 175.792 174.600 -0.115 0.000 0.977 112 S CA 0.462 58.594 58.200 -0.114 0.000 0.926 112 S CB -0.076 63.088 63.200 -0.059 0.000 0.769 112 S HN 0.150 nan 8.310 nan 0.000 0.533 113 S N 1.248 116.937 115.700 -0.019 0.000 2.549 113 S HA 0.207 4.678 4.470 0.002 0.000 0.283 113 S C 1.192 175.783 174.600 -0.015 0.000 1.320 113 S CA -0.151 58.075 58.200 0.043 0.000 1.058 113 S CB 0.522 63.824 63.200 0.171 0.000 0.882 113 S HN 0.500 nan 8.310 nan 0.000 0.498 114 T N 5.213 119.773 114.554 0.009 0.000 2.737 114 T HA 0.121 4.472 4.350 0.002 0.000 0.265 114 T C 0.549 175.255 174.700 0.009 0.000 1.038 114 T CA 1.037 63.136 62.100 -0.002 0.000 1.144 114 T CB -0.100 68.784 68.868 0.027 0.000 0.866 114 T HN 0.588 nan 8.240 nan 0.000 0.434 115 I N 1.285 121.876 120.570 0.034 0.000 2.436 115 I HA 0.294 4.465 4.170 0.002 0.000 0.289 115 I C -0.763 175.360 176.117 0.009 0.000 1.010 115 I CA -0.551 60.755 61.300 0.011 0.000 1.098 115 I CB 2.325 40.339 38.000 0.023 0.000 1.266 115 I HN -0.042 nan 8.210 nan 0.000 0.434 116 T N 6.553 121.078 114.554 -0.049 0.000 2.792 116 T HA 0.510 4.861 4.350 0.002 0.000 0.280 116 T C -0.176 174.380 174.700 -0.240 0.000 0.990 116 T CA -0.393 61.642 62.100 -0.108 0.000 0.960 116 T CB 1.226 70.059 68.868 -0.057 0.000 0.939 116 T HN 0.180 nan 8.240 nan 0.000 0.439 117 I N 3.564 123.947 120.570 -0.313 0.000 2.330 117 I HA 0.297 4.468 4.170 0.002 0.000 0.286 117 I C 0.378 176.299 176.117 -0.327 0.000 1.025 117 I CA -0.450 60.633 61.300 -0.361 0.000 1.197 117 I CB 0.773 38.569 38.000 -0.340 0.000 1.358 117 I HN 0.590 nan 8.210 nan 0.000 0.467 118 S N 4.834 120.371 115.700 -0.272 0.000 2.499 118 S HA 0.707 5.178 4.470 0.002 0.000 0.238 118 S C 0.270 174.768 174.600 -0.169 0.000 1.205 118 S CA -0.514 57.550 58.200 -0.226 0.000 1.203 118 S CB 0.854 63.934 63.200 -0.200 0.000 0.954 118 S HN 0.751 nan 8.310 nan 0.000 0.484 119 A N 1.477 124.198 122.820 -0.165 0.000 2.583 119 A HA 0.788 5.109 4.320 0.002 0.000 0.289 119 A C -1.237 176.279 177.584 -0.113 0.000 1.151 119 A CA -0.981 50.983 52.037 -0.122 0.000 0.695 119 A CB 1.290 20.230 19.000 -0.100 0.000 1.290 119 A HN 0.262 nan 8.150 nan 0.000 0.419 120 K N 0.627 120.966 120.400 -0.101 0.000 2.166 120 K HA 0.492 4.813 4.320 0.002 0.000 0.245 120 K C -1.149 175.389 176.600 -0.103 0.000 0.967 120 K CA -0.684 55.527 56.287 -0.127 0.000 0.863 120 K CB 0.836 33.255 32.500 -0.135 0.000 1.107 120 K HN 0.632 nan 8.250 nan 0.000 0.436 121 D N 1.057 121.368 120.400 -0.148 0.000 2.723 121 D HA -0.222 4.419 4.640 0.002 0.000 0.236 121 D C -0.670 175.569 176.300 -0.101 0.000 1.138 121 D CA 0.928 54.877 54.000 -0.086 0.000 0.676 121 D CB -1.134 39.655 40.800 -0.019 0.000 1.069 121 D HN 0.354 nan 8.370 nan 0.000 0.430 122 F N 1.686 121.489 119.950 -0.244 0.000 2.399 122 F HA 0.360 4.888 4.527 0.002 0.000 0.342 122 F C 0.597 176.235 175.800 -0.270 0.000 1.106 122 F CA -0.238 57.573 58.000 -0.315 0.000 1.196 122 F CB 1.004 39.850 39.000 -0.257 0.000 1.163 122 F HN -0.037 nan 8.300 nan 0.000 0.547 123 S N 4.501 119.495 115.700 -1.178 0.000 2.549 123 S HA 0.914 5.385 4.470 0.002 0.000 0.280 123 S C -1.205 172.672 174.600 -1.205 0.000 1.109 123 S CA -0.565 57.108 58.200 -0.878 0.000 0.905 123 S CB 1.513 64.604 63.200 -0.182 0.000 1.081 123 S HN 1.162 nan 8.310 nan 0.000 0.477 124 A N 1.688 124.050 122.820 -0.763 0.000 2.393 124 A HA 0.820 5.141 4.320 0.002 0.000 0.306 124 A C -0.812 176.646 177.584 -0.211 0.000 1.050 124 A CA -0.654 51.190 52.037 -0.321 0.000 0.724 124 A CB 1.831 20.908 19.000 0.127 0.000 1.248 124 A HN 0.901 nan 8.150 nan 0.000 0.424 125 Q N 1.134 120.853 119.800 -0.136 0.000 2.359 125 Q HA 0.548 4.889 4.340 0.002 0.000 0.274 125 Q C -0.712 175.267 176.000 -0.035 0.000 1.074 125 Q CA -0.294 55.441 55.803 -0.113 0.000 0.810 125 Q CB 1.712 30.360 28.738 -0.149 0.000 1.342 125 Q HN 1.119 nan 8.270 nan 0.000 0.427 126 S N 1.272 116.965 115.700 -0.012 0.000 3.711 126 S HA -0.197 4.274 4.470 0.002 0.000 0.374 126 S C -0.748 173.870 174.600 0.030 0.000 0.969 126 S CA 1.261 59.468 58.200 0.011 0.000 1.198 126 S CB -1.907 61.295 63.200 0.003 0.000 0.903 126 S HN 0.556 nan 8.310 nan 0.000 0.493 127 L N -3.681 117.575 121.223 0.054 0.000 2.568 127 L HA 0.957 5.298 4.340 0.002 0.000 0.257 127 L C -0.307 176.617 176.870 0.090 0.000 1.024 127 L CA -0.765 54.118 54.840 0.071 0.000 0.854 127 L CB 1.391 43.494 42.059 0.073 0.000 1.460 127 L HN -0.052 nan 8.230 nan 0.000 0.409 128 T N 1.615 116.222 114.554 0.089 0.000 2.855 128 T HA 0.808 5.159 4.350 0.002 0.000 0.281 128 T C -0.450 174.307 174.700 0.095 0.000 1.007 128 T CA -0.055 62.095 62.100 0.083 0.000 1.009 128 T CB 1.097 70.001 68.868 0.060 0.000 0.983 128 T HN 0.529 nan 8.240 nan 0.000 0.455 129 I N 3.360 123.984 120.570 0.091 0.000 2.418 129 I HA 0.485 4.656 4.170 0.002 0.000 0.287 129 I C 0.023 176.177 176.117 0.062 0.000 1.008 129 I CA -0.810 60.543 61.300 0.089 0.000 1.104 129 I CB 1.486 39.549 38.000 0.106 0.000 1.264 129 I HN 0.333 nan 8.210 nan 0.000 0.438 130 R N 3.867 124.401 120.500 0.057 0.000 2.740 130 R HA 0.444 4.785 4.340 0.002 0.000 0.282 130 R C -0.780 175.552 176.300 0.053 0.000 0.969 130 R CA -1.021 55.103 56.100 0.041 0.000 0.918 130 R CB 2.060 32.379 30.300 0.032 0.000 1.175 130 R HN 0.449 nan 8.270 nan 0.000 0.464 131 N N 1.518 120.254 118.700 0.060 0.000 2.425 131 N HA 0.070 4.811 4.740 0.002 0.000 0.268 131 N C -0.746 174.840 175.510 0.128 0.000 0.991 131 N CA -0.133 52.971 53.050 0.091 0.000 0.931 131 N CB 1.352 39.902 38.487 0.106 0.000 1.130 131 N HN 0.512 nan 8.380 nan 0.000 0.493 132 D N 2.154 122.633 120.400 0.131 0.000 2.325 132 D HA -0.003 4.638 4.640 0.002 0.000 0.225 132 D C 0.047 176.461 176.300 0.189 0.000 1.096 132 D CA -0.080 54.000 54.000 0.134 0.000 0.844 132 D CB -0.345 40.508 40.800 0.088 0.000 0.925 132 D HN 0.462 nan 8.370 nan 0.000 0.513 133 F N 2.227 122.243 119.950 0.110 0.000 2.593 133 F HA -0.054 4.474 4.527 0.002 0.000 0.393 133 F C 0.733 176.639 175.800 0.177 0.000 1.037 133 F CA -0.383 57.690 58.000 0.122 0.000 1.195 133 F CB 0.443 39.514 39.000 0.119 0.000 1.034 133 F HN -0.241 nan 8.300 nan 0.000 0.552 134 D N 7.225 127.282 120.400 -0.572 0.000 2.508 134 D HA -0.064 4.577 4.640 0.002 0.000 0.224 134 D C 1.090 176.877 176.300 -0.854 0.000 1.171 134 D CA 0.020 53.733 54.000 -0.479 0.000 1.006 134 D CB -0.450 40.176 40.800 -0.290 0.000 1.073 134 D HN 0.613 nan 8.370 nan 0.000 0.513 135 F N 4.276 123.656 119.950 -0.950 0.000 2.095 135 F HA -0.085 4.443 4.527 0.002 0.000 0.298 135 F C -1.075 174.370 175.800 -0.592 0.000 1.104 135 F CA 1.091 58.630 58.000 -0.767 0.000 1.232 135 F CB -0.789 37.856 39.000 -0.591 0.000 0.987 135 F HN 0.285 nan 8.300 nan 0.000 0.475 136 P HA -0.164 nan 4.420 nan 0.000 0.215 136 P C 1.521 178.599 177.300 -0.370 0.000 1.153 136 P CA 2.381 65.225 63.100 -0.427 0.000 0.853 136 P CB -0.356 31.200 31.700 -0.240 0.000 0.788 137 A N -0.474 122.147 122.820 -0.332 0.000 1.930 137 A HA -0.244 4.077 4.320 0.002 0.000 0.217 137 A C 2.275 179.693 177.584 -0.276 0.000 1.175 137 A CA 2.141 54.028 52.037 -0.251 0.000 0.627 137 A CB -1.814 17.065 19.000 -0.203 0.000 0.815 137 A HN 0.182 nan 8.150 nan 0.000 0.443 138 N N -0.607 117.861 118.700 -0.388 0.000 2.084 138 N HA -0.186 4.555 4.740 0.002 0.000 0.190 138 N C 1.866 177.195 175.510 -0.302 0.000 1.030 138 N CA 1.734 54.603 53.050 -0.302 0.000 0.849 138 N CB -0.170 38.148 38.487 -0.281 0.000 1.012 138 N HN 0.369 nan 8.380 nan 0.000 0.423 139 Q N -0.189 119.322 119.800 -0.482 0.000 2.167 139 Q HA 0.024 4.365 4.340 0.002 0.000 0.202 139 Q C 1.835 177.686 176.000 -0.249 0.000 0.970 139 Q CA 1.249 56.801 55.803 -0.418 0.000 0.855 139 Q CB -0.492 27.885 28.738 -0.602 0.000 0.911 139 Q HN 0.542 nan 8.270 nan 0.000 0.438 140 A N 0.861 123.546 122.820 -0.225 0.000 2.167 140 A HA -0.048 4.273 4.320 0.002 0.000 0.214 140 A C 0.788 178.306 177.584 -0.109 0.000 1.151 140 A CA 0.209 52.160 52.037 -0.145 0.000 0.735 140 A CB -0.093 18.831 19.000 -0.127 0.000 0.802 140 A HN 0.123 nan 8.150 nan 0.000 0.467 141 K N 1.210 121.541 120.400 -0.115 0.000 2.355 141 K HA 0.253 4.574 4.320 0.002 0.000 0.270 141 K C 0.046 176.609 176.600 -0.063 0.000 1.003 141 K CA -0.192 56.049 56.287 -0.078 0.000 0.957 141 K CB 0.454 32.913 32.500 -0.069 0.000 0.939 141 K HN 0.227 nan 8.250 nan 0.000 0.482 142 S N 2.110 117.783 115.700 -0.045 0.000 2.568 142 S HA -0.047 4.424 4.470 0.002 0.000 0.282 142 S C 0.628 175.209 174.600 -0.031 0.000 1.338 142 S CA -0.486 57.693 58.200 -0.035 0.000 1.045 142 S CB 0.505 63.689 63.200 -0.026 0.000 0.873 142 S HN 0.530 nan 8.310 nan 0.000 0.516 143 D N 1.836 122.219 120.400 -0.027 0.000 2.218 143 D HA -0.087 4.554 4.640 0.002 0.000 0.204 143 D C 1.952 178.244 176.300 -0.014 0.000 0.976 143 D CA 1.404 55.391 54.000 -0.021 0.000 0.853 143 D CB -0.254 40.535 40.800 -0.018 0.000 0.939 143 D HN 0.610 nan 8.370 nan 0.000 0.481 144 S N -0.417 115.276 115.700 -0.013 0.000 2.558 144 S HA -0.070 4.401 4.470 0.002 0.000 0.217 144 S C 0.696 175.292 174.600 -0.007 0.000 0.975 144 S CA -0.339 57.856 58.200 -0.008 0.000 0.912 144 S CB 0.181 63.376 63.200 -0.007 0.000 0.776 144 S HN -0.047 nan 8.310 nan 0.000 0.526 145 D N 3.109 123.504 120.400 -0.010 0.000 2.363 145 D HA 0.114 4.755 4.640 0.002 0.000 0.263 145 D C 1.325 177.625 176.300 -0.001 0.000 1.258 145 D CA 0.449 54.445 54.000 -0.007 0.000 0.907 145 D CB 1.277 42.069 40.800 -0.014 0.000 1.107 145 D HN 0.346 nan 8.370 nan 0.000 0.495 146 S N 1.835 117.538 115.700 0.004 0.000 2.442 146 S HA -0.191 4.280 4.470 0.002 0.000 0.236 146 S C 1.699 176.309 174.600 0.017 0.000 1.007 146 S CA 1.035 59.241 58.200 0.009 0.000 0.965 146 S CB -0.274 62.932 63.200 0.009 0.000 0.773 146 S HN 0.417 nan 8.310 nan 0.000 0.504 147 S N 0.319 116.030 115.700 0.019 0.000 2.593 147 S HA 0.193 4.664 4.470 0.002 0.000 0.217 147 S C 0.506 175.131 174.600 0.040 0.000 0.966 147 S CA -0.394 57.825 58.200 0.032 0.000 0.914 147 S CB -0.460 62.758 63.200 0.031 0.000 0.776 147 S HN 0.532 nan 8.310 nan 0.000 0.523 148 K N 1.700 122.113 120.400 0.022 0.000 2.378 148 K HA 0.285 4.606 4.320 0.002 0.000 0.288 148 K C -0.789 175.835 176.600 0.039 0.000 1.057 148 K CA -0.291 56.007 56.287 0.019 0.000 0.971 148 K CB 0.184 32.678 32.500 -0.010 0.000 0.975 148 K HN 0.349 nan 8.250 nan 0.000 0.475 149 I N 5.317 125.934 120.570 0.079 0.000 2.428 149 I HA 0.039 4.210 4.170 0.002 0.000 0.289 149 I C 1.110 177.262 176.117 0.058 0.000 1.019 149 I CA -0.115 61.231 61.300 0.077 0.000 1.351 149 I CB 1.421 39.485 38.000 0.107 0.000 1.412 149 I HN 0.671 nan 8.210 nan 0.000 0.513 150 K N 2.677 123.098 120.400 0.034 0.000 2.202 150 K HA 0.042 4.363 4.320 0.002 0.000 0.201 150 K C -0.215 176.404 176.600 0.033 0.000 1.051 150 K CA 0.520 56.826 56.287 0.032 0.000 0.977 150 K CB 0.231 32.743 32.500 0.021 0.000 0.792 150 K HN 0.538 nan 8.250 nan 0.000 0.469 151 D N 1.858 122.262 120.400 0.006 0.000 2.483 151 D HA 0.008 4.649 4.640 0.002 0.000 0.220 151 D C 0.457 176.718 176.300 -0.065 0.000 1.173 151 D CA 0.324 54.312 54.000 -0.021 0.000 0.964 151 D CB 1.113 41.899 40.800 -0.024 0.000 1.046 151 D HN 0.205 nan 8.370 nan 0.000 0.517 152 T N -1.795 112.760 114.554 0.002 0.000 3.107 152 T HA -0.067 4.284 4.350 0.002 0.000 0.249 152 T C 0.905 175.599 174.700 -0.010 0.000 1.096 152 T CA -0.544 61.594 62.100 0.063 0.000 1.012 152 T CB 0.078 69.212 68.868 0.443 0.000 0.977 152 T HN 0.189 nan 8.240 nan 0.000 0.527 153 Q N 1.779 121.520 119.800 -0.098 0.000 2.330 153 Q HA 0.484 4.825 4.340 0.002 0.000 0.279 153 Q C -0.632 175.291 176.000 -0.128 0.000 1.024 153 Q CA -0.215 55.507 55.803 -0.135 0.000 0.900 153 Q CB 0.580 29.173 28.738 -0.242 0.000 1.221 153 Q HN 0.347 nan 8.270 nan 0.000 0.396 154 A N 3.312 126.105 122.820 -0.043 0.000 2.768 154 A HA 0.433 4.754 4.320 0.002 0.000 0.299 154 A C -0.709 176.914 177.584 0.066 0.000 1.171 154 A CA -0.759 51.277 52.037 -0.003 0.000 0.759 154 A CB 0.749 19.804 19.000 0.091 0.000 1.267 154 A HN 0.464 nan 8.150 nan 0.000 0.421 155 V N 1.935 121.890 119.914 0.068 0.000 2.572 155 V HA 0.333 4.454 4.120 0.002 0.000 0.291 155 V C 1.508 177.667 176.094 0.109 0.000 1.039 155 V CA 0.848 63.228 62.300 0.134 0.000 1.055 155 V CB 0.988 32.925 31.823 0.190 0.000 0.969 155 V HN 1.005 nan 8.190 nan 0.000 0.482 156 A N 4.885 127.775 122.820 0.117 0.000 1.887 156 A HA 0.329 4.650 4.320 0.002 0.000 0.212 156 A C 0.528 178.171 177.584 0.098 0.000 1.198 156 A CA 0.809 52.900 52.037 0.089 0.000 0.628 156 A CB 0.039 19.081 19.000 0.071 0.000 0.847 156 A HN 0.623 nan 8.150 nan 0.000 0.449 157 L N -1.426 119.870 121.223 0.121 0.000 2.410 157 L HA 0.630 4.971 4.340 0.002 0.000 0.270 157 L C -1.736 175.258 176.870 0.205 0.000 0.983 157 L CA -0.813 54.096 54.840 0.115 0.000 0.822 157 L CB 2.057 44.134 42.059 0.031 0.000 1.285 157 L HN 0.272 nan 8.230 nan 0.000 0.409 158 Y N 5.284 125.590 120.300 0.011 0.000 2.326 158 Y HA 0.661 5.211 4.550 0.002 0.000 0.329 158 Y C -1.478 174.370 175.900 -0.087 0.000 0.973 158 Y CA -1.454 56.621 58.100 -0.042 0.000 1.162 158 Y CB 1.619 40.043 38.460 -0.060 0.000 1.147 158 Y HN 0.338 nan 8.280 nan 0.000 0.456 159 V N 6.940 126.830 119.914 -0.040 0.000 2.350 159 V HA 0.342 4.463 4.120 0.002 0.000 0.276 159 V C 0.502 176.347 176.094 -0.414 0.000 1.028 159 V CA -0.291 61.900 62.300 -0.183 0.000 0.860 159 V CB 1.033 32.887 31.823 0.052 0.000 0.990 159 V HN 0.896 nan 8.190 nan 0.000 0.453 160 T N 2.160 116.338 114.554 -0.627 0.000 2.810 160 T HA 0.295 4.646 4.350 0.002 0.000 0.277 160 T C 1.144 175.679 174.700 -0.276 0.000 0.973 160 T CA -0.639 61.072 62.100 -0.649 0.000 0.949 160 T CB 0.796 69.265 68.868 -0.665 0.000 1.075 160 T HN 0.538 nan 8.240 nan 0.000 0.537 161 K N 0.327 120.617 120.400 -0.184 0.000 2.211 161 K HA -0.071 4.250 4.320 0.002 0.000 0.204 161 K C 2.321 178.856 176.600 -0.109 0.000 1.047 161 K CA 1.198 57.424 56.287 -0.101 0.000 0.935 161 K CB -0.427 32.034 32.500 -0.065 0.000 0.728 161 K HN 0.480 nan 8.250 nan 0.000 0.452 162 S N 0.439 116.053 115.700 -0.143 0.000 2.496 162 S HA 0.030 4.501 4.470 0.002 0.000 0.224 162 S C 0.995 175.511 174.600 -0.141 0.000 0.996 162 S CA 0.153 58.275 58.200 -0.130 0.000 0.927 162 S CB 0.244 63.363 63.200 -0.134 0.000 0.774 162 S HN 0.422 nan 8.310 nan 0.000 0.524 163 G N 1.279 109.983 108.800 -0.161 0.000 2.403 163 G HA2 0.463 4.424 3.960 0.002 0.000 0.259 163 G HA3 0.463 4.424 3.960 0.002 0.000 0.259 163 G C -1.039 173.780 174.900 -0.135 0.000 1.244 163 G CA -0.080 44.930 45.100 -0.149 0.000 0.849 163 G HN 0.163 nan 8.290 nan 0.000 0.532 164 D N -0.004 120.291 120.400 -0.176 0.000 2.736 164 D HA 0.370 5.011 4.640 0.002 0.000 0.223 164 D C 0.246 176.287 176.300 -0.431 0.000 1.231 164 D CA -0.650 53.201 54.000 -0.247 0.000 0.818 164 D CB 1.130 41.800 40.800 -0.217 0.000 1.587 164 D HN 0.482 nan 8.370 nan 0.000 0.463 165 R N 0.519 120.555 120.500 -0.772 0.000 3.261 165 R HA -0.065 4.276 4.340 0.002 0.000 0.257 165 R C -1.023 174.810 176.300 -0.779 0.000 1.014 165 R CA 0.843 55.947 56.100 -1.659 0.000 0.681 165 R CB -2.080 27.250 30.300 -1.617 0.000 1.155 165 R HN 0.354 nan 8.270 nan 0.000 0.424 166 A N 1.448 124.076 122.820 -0.320 0.000 2.249 166 A HA 0.508 4.829 4.320 0.002 0.000 0.314 166 A C -0.978 176.681 177.584 0.126 0.000 1.290 166 A CA -0.433 51.596 52.037 -0.013 0.000 0.893 166 A CB 0.593 19.667 19.000 0.124 0.000 1.165 166 A HN 0.323 nan 8.150 nan 0.000 0.530 167 Y N 2.969 123.132 120.300 -0.229 0.000 2.328 167 Y HA 0.660 5.211 4.550 0.001 0.000 0.337 167 Y C -1.761 173.749 175.900 -0.650 0.000 0.966 167 Y CA -2.031 55.968 58.100 -0.169 0.000 1.136 167 Y CB 0.951 39.484 38.460 0.123 0.000 1.170 167 Y HN 0.520 nan 8.280 nan 0.000 0.470 168 F N 5.765 125.608 119.950 -0.178 0.000 2.445 168 F HA 0.471 4.999 4.527 0.001 0.000 0.348 168 F C -0.100 175.497 175.800 -0.337 0.000 1.125 168 F CA -0.778 57.042 58.000 -0.299 0.000 0.983 168 F CB 1.515 40.350 39.000 -0.275 0.000 1.198 168 F HN 0.280 nan 8.300 nan 0.000 0.436 169 K N 2.104 122.318 120.400 -0.310 0.000 2.345 169 K HA 0.303 4.624 4.320 0.002 0.000 0.255 169 K C -0.583 175.967 176.600 -0.084 0.000 0.934 169 K CA -0.552 55.589 56.287 -0.244 0.000 0.801 169 K CB 1.260 33.500 32.500 -0.432 0.000 1.137 169 K HN 0.598 nan 8.250 nan 0.000 0.424 170 D N 1.709 122.103 120.400 -0.009 0.000 2.689 170 D HA -0.150 4.491 4.640 0.002 0.000 0.237 170 D C -1.529 174.803 176.300 0.052 0.000 1.148 170 D CA 0.644 54.658 54.000 0.023 0.000 0.656 170 D CB -0.606 40.197 40.800 0.005 0.000 1.050 170 D HN 0.126 nan 8.370 nan 0.000 0.426 171 V N 0.544 120.519 119.914 0.101 0.000 2.628 171 V HA 0.643 4.764 4.120 0.002 0.000 0.306 171 V C 0.365 176.537 176.094 0.130 0.000 1.045 171 V CA -0.420 61.964 62.300 0.140 0.000 0.905 171 V CB 1.995 33.962 31.823 0.239 0.000 0.997 171 V HN 0.258 nan 8.190 nan 0.000 0.436 172 S N 4.746 120.508 115.700 0.102 0.000 2.454 172 S HA 0.750 5.221 4.470 0.002 0.000 0.306 172 S C -0.986 173.655 174.600 0.069 0.000 1.100 172 S CA -0.571 57.673 58.200 0.073 0.000 1.087 172 S CB 0.498 63.723 63.200 0.041 0.000 1.019 172 S HN 0.539 nan 8.310 nan 0.000 0.480 173 L N 4.885 126.139 121.223 0.051 0.000 2.333 173 L HA 0.668 5.009 4.340 0.002 0.000 0.280 173 L C -1.007 175.854 176.870 -0.015 0.000 1.004 173 L CA -0.941 53.921 54.840 0.036 0.000 0.820 173 L CB 1.886 43.974 42.059 0.048 0.000 1.247 173 L HN 0.352 nan 8.230 nan 0.000 0.416 174 V N 2.265 122.163 119.914 -0.027 0.000 2.487 174 V HA 0.944 5.065 4.120 0.002 0.000 0.298 174 V C 0.316 176.348 176.094 -0.103 0.000 1.028 174 V CA -0.235 62.006 62.300 -0.097 0.000 0.860 174 V CB 1.484 33.258 31.823 -0.082 0.000 0.991 174 V HN 0.982 nan 8.190 nan 0.000 0.427 175 G N 2.658 111.328 108.800 -0.215 0.000 2.489 175 G HA2 0.475 4.436 3.960 0.002 0.000 0.305 175 G HA3 0.475 4.436 3.960 0.002 0.000 0.305 175 G C -1.319 173.331 174.900 -0.417 0.000 1.311 175 G CA -0.225 44.764 45.100 -0.184 0.000 0.813 175 G HN 0.368 nan 8.290 nan 0.000 0.480 176 Y N -0.261 119.992 120.300 -0.078 0.000 2.917 176 Y HA 0.448 4.999 4.550 0.002 0.000 0.177 176 Y C 1.481 177.248 175.900 -0.221 0.000 0.935 176 Y CA 0.235 58.208 58.100 -0.212 0.000 1.653 176 Y CB -0.158 38.122 38.460 -0.300 0.000 1.223 176 Y HN 0.464 nan 8.280 nan 0.000 0.443 177 Q N 0.966 120.711 119.800 -0.091 0.000 2.304 177 Q HA 0.406 4.747 4.340 0.002 0.000 0.260 177 Q C 0.007 175.961 176.000 -0.076 0.000 0.965 177 Q CA 0.476 56.204 55.803 -0.125 0.000 0.898 177 Q CB 0.694 29.319 28.738 -0.189 0.000 1.196 177 Q HN 0.606 nan 8.270 nan 0.000 0.402 178 A N 3.245 125.994 122.820 -0.117 0.000 2.846 178 A HA -0.208 4.113 4.320 0.002 0.000 0.287 178 A C 0.949 178.641 177.584 0.179 0.000 1.469 178 A CA 1.001 52.926 52.037 -0.185 0.000 0.757 178 A CB -2.324 16.336 19.000 -0.566 0.000 1.033 178 A HN 0.948 nan 8.150 nan 0.000 0.516 179 T N -1.202 113.479 114.554 0.212 0.000 2.635 179 T HA 0.001 4.352 4.350 0.002 0.000 0.267 179 T C 0.861 175.699 174.700 0.230 0.000 1.040 179 T CA 1.851 64.066 62.100 0.190 0.000 1.156 179 T CB -0.098 68.861 68.868 0.150 0.000 0.863 179 T HN 1.203 nan 8.240 nan 0.000 0.430 180 L N 0.860 122.246 121.223 0.271 0.000 2.343 180 L HA 0.479 4.820 4.340 0.002 0.000 0.278 180 L C -1.630 175.289 176.870 0.083 0.000 0.996 180 L CA -1.197 53.747 54.840 0.172 0.000 0.831 180 L CB 1.225 43.319 42.059 0.058 0.000 1.232 180 L HN 0.091 nan 8.230 nan 0.000 0.413 181 Y N 6.108 126.301 120.300 -0.178 0.000 2.491 181 Y HA 0.539 5.090 4.550 0.002 0.000 0.334 181 Y C -0.690 175.128 175.900 -0.137 0.000 0.969 181 Y CA -1.582 56.136 58.100 -0.638 0.000 1.241 181 Y CB 1.168 39.320 38.460 -0.513 0.000 1.105 181 Y HN 0.408 nan 8.280 nan 0.000 0.503 182 V N 2.910 122.924 119.914 0.167 0.000 2.311 182 V HA 0.681 4.802 4.120 0.002 0.000 0.275 182 V C 0.053 176.275 176.094 0.213 0.000 1.022 182 V CA -0.397 62.029 62.300 0.210 0.000 0.830 182 V CB 0.668 32.641 31.823 0.250 0.000 1.012 182 V HN 0.645 nan 8.190 nan 0.000 0.452 183 S N 3.505 119.284 115.700 0.133 0.000 2.798 183 S HA 0.969 5.440 4.470 0.002 0.000 0.312 183 S C 0.758 175.380 174.600 0.035 0.000 1.122 183 S CA 0.677 58.937 58.200 0.099 0.000 0.949 183 S CB 1.411 64.642 63.200 0.051 0.000 1.235 183 S HN 2.387 nan 8.310 nan 0.000 0.552 184 G N 0.680 109.488 108.800 0.013 0.000 2.531 184 G HA2 -0.146 3.815 3.960 0.002 0.000 0.274 184 G HA3 -0.146 3.815 3.960 0.002 0.000 0.274 184 G C 0.619 175.523 174.900 0.007 0.000 1.159 184 G CA 0.346 45.435 45.100 -0.018 0.000 0.969 184 G HN 1.351 nan 8.290 nan 0.000 0.554 185 G N -0.023 108.767 108.800 -0.017 0.000 3.137 185 G HA2 0.546 4.507 3.960 0.002 0.000 0.163 185 G HA3 0.546 4.507 3.960 0.002 0.000 0.163 185 G C 0.135 175.055 174.900 0.032 0.000 1.602 185 G CA 0.242 45.335 45.100 -0.011 0.000 1.067 185 G HN 0.860 nan 8.290 nan 0.000 0.568 186 R N -0.127 120.371 120.500 -0.004 0.000 2.312 186 R HA 0.551 4.892 4.340 0.002 0.000 0.311 186 R C -0.438 175.926 176.300 0.106 0.000 1.004 186 R CA -0.189 55.967 56.100 0.093 0.000 0.902 186 R CB 1.714 32.110 30.300 0.161 0.000 1.073 186 R HN 0.576 nan 8.270 nan 0.000 0.457 187 S N 1.682 117.546 115.700 0.273 0.000 2.548 187 S HA 0.676 5.147 4.470 0.002 0.000 0.286 187 S C -1.212 173.633 174.600 0.408 0.000 1.098 187 S CA -0.869 57.530 58.200 0.332 0.000 0.930 187 S CB 1.462 64.853 63.200 0.318 0.000 1.070 187 S HN 0.458 nan 8.310 nan 0.000 0.480 188 F N 2.193 122.234 119.950 0.151 0.000 2.518 188 F HA 0.753 5.281 4.527 0.001 0.000 0.323 188 F C -2.183 173.585 175.800 -0.053 0.000 1.129 188 F CA -1.858 56.166 58.000 0.040 0.000 0.920 188 F CB 1.112 40.043 39.000 -0.114 0.000 1.160 188 F HN 0.620 nan 8.300 nan 0.000 0.440 189 F N 3.862 123.565 119.950 -0.412 0.000 2.449 189 F HA 0.551 5.079 4.527 0.001 0.000 0.342 189 F C 0.055 175.531 175.800 -0.540 0.000 1.127 189 F CA -0.749 57.071 58.000 -0.300 0.000 0.975 189 F CB 1.989 40.891 39.000 -0.164 0.000 1.146 189 F HN 0.407 nan 8.300 nan 0.000 0.444 190 S N 2.384 117.919 115.700 -0.273 0.000 2.594 190 S HA 0.453 4.924 4.470 0.002 0.000 0.296 190 S C -0.930 173.665 174.600 -0.008 0.000 1.124 190 S CA -0.709 57.350 58.200 -0.234 0.000 1.011 190 S CB 0.545 63.563 63.200 -0.303 0.000 1.016 190 S HN 0.695 nan 8.310 nan 0.000 0.485 191 D N 1.432 121.862 120.400 0.049 0.000 2.723 191 D HA -0.140 4.501 4.640 0.002 0.000 0.236 191 D C 0.307 176.655 176.300 0.081 0.000 1.138 191 D CA 1.218 55.258 54.000 0.067 0.000 0.676 191 D CB -2.433 38.398 40.800 0.052 0.000 1.069 191 D HN 0.706 nan 8.370 nan 0.000 0.430 192 c N -1.123 117.548 118.600 0.118 0.000 2.401 192 c HA 0.812 5.383 4.570 0.002 0.000 0.356 192 c C 0.456 174.614 174.090 0.113 0.000 1.192 192 c CA -1.088 55.328 56.329 0.146 0.000 2.028 192 c CB 2.279 44.940 42.510 0.251 0.000 2.344 192 c HN 0.394 nan 8.230 nan 0.000 0.525 193 R N 1.702 122.259 120.500 0.094 0.000 2.480 193 R HA 0.780 5.121 4.340 0.002 0.000 0.306 193 R C -1.546 174.784 176.300 0.050 0.000 0.958 193 R CA -0.561 55.571 56.100 0.054 0.000 0.861 193 R CB 0.957 31.270 30.300 0.022 0.000 1.171 193 R HN 0.918 nan 8.270 nan 0.000 0.445 194 I N 3.365 123.961 120.570 0.042 0.000 2.466 194 I HA 0.255 4.426 4.170 0.002 0.000 0.289 194 I C -0.366 175.730 176.117 -0.036 0.000 1.026 194 I CA -0.711 60.616 61.300 0.047 0.000 1.078 194 I CB 2.175 40.236 38.000 0.102 0.000 1.249 194 I HN 0.643 nan 8.210 nan 0.000 0.429 195 S N 4.026 119.601 115.700 -0.209 0.000 2.536 195 S HA 1.012 5.483 4.470 0.002 0.000 0.298 195 S C -0.364 173.726 174.600 -0.849 0.000 1.083 195 S CA -0.539 57.348 58.200 -0.522 0.000 0.995 195 S CB 2.528 65.501 63.200 -0.380 0.000 1.058 195 S HN 1.036 nan 8.310 nan 0.000 0.488 196 G N 0.379 108.367 108.800 -1.353 0.000 2.340 196 G HA2 0.502 4.463 3.960 0.002 0.000 0.299 196 G HA3 0.502 4.463 3.960 0.002 0.000 0.299 196 G C -0.113 174.365 174.900 -0.704 0.000 1.291 196 G CA 0.105 44.557 45.100 -1.080 0.000 0.841 196 G HN 1.258 nan 8.290 nan 0.000 0.500 197 T N -3.595 110.889 114.554 -0.117 0.000 3.447 197 T HA 0.451 4.802 4.350 0.002 0.000 0.218 197 T C 0.317 175.202 174.700 0.309 0.000 0.972 197 T CA 0.654 62.860 62.100 0.176 0.000 1.264 197 T CB -0.027 68.820 68.868 -0.035 0.000 1.284 197 T HN 0.893 nan 8.240 nan 0.000 0.361 198 V N 3.379 123.354 119.914 0.101 0.000 2.370 198 V HA 0.375 4.496 4.120 0.002 0.000 0.279 198 V C -0.672 175.490 176.094 0.112 0.000 1.029 198 V CA -0.352 62.018 62.300 0.116 0.000 0.870 198 V CB 0.738 32.570 31.823 0.014 0.000 0.984 198 V HN 0.731 nan 8.190 nan 0.000 0.451 199 D N 3.452 123.949 120.400 0.162 0.000 2.708 199 D HA -0.267 4.374 4.640 0.002 0.000 0.236 199 D C 0.657 176.946 176.300 -0.018 0.000 1.146 199 D CA 1.350 55.328 54.000 -0.037 0.000 0.662 199 D CB -0.966 39.647 40.800 -0.312 0.000 1.059 199 D HN 0.747 nan 8.370 nan 0.000 0.428 200 F N -1.220 118.740 119.950 0.017 0.000 2.748 200 F HA 0.231 4.758 4.527 0.001 0.000 0.299 200 F C 0.671 176.523 175.800 0.087 0.000 1.154 200 F CA -0.205 57.812 58.000 0.029 0.000 1.446 200 F CB 0.104 39.096 39.000 -0.013 0.000 1.112 200 F HN 0.003 nan 8.300 nan 0.000 0.584 201 I N 2.382 122.864 120.570 -0.146 0.000 2.439 201 I HA 0.357 4.528 4.170 0.002 0.000 0.283 201 I C -1.082 175.108 176.117 0.121 0.000 1.023 201 I CA -0.962 60.311 61.300 -0.046 0.000 1.100 201 I CB 1.395 39.208 38.000 -0.311 0.000 1.238 201 I HN 0.082 nan 8.210 nan 0.000 0.445 202 F N 4.091 124.023 119.950 -0.030 0.000 2.626 202 F HA 1.003 5.531 4.527 0.001 0.000 0.311 202 F C -0.020 175.894 175.800 0.191 0.000 1.088 202 F CA -0.900 57.099 58.000 -0.002 0.000 0.949 202 F CB 1.535 40.378 39.000 -0.261 0.000 1.322 202 F HN 0.683 nan 8.300 nan 0.000 0.461 203 G N 1.481 110.494 108.800 0.354 0.000 2.343 203 G HA2 0.122 4.083 3.960 0.002 0.000 0.562 203 G HA3 0.122 4.083 3.960 0.002 0.000 0.562 203 G C -1.020 174.063 174.900 0.304 0.000 1.269 203 G CA -0.159 45.188 45.100 0.411 0.000 1.011 203 G HN 1.279 nan 8.290 nan 0.000 0.498 204 D N -0.100 120.445 120.400 0.241 0.000 2.395 204 D HA 0.294 4.935 4.640 0.002 0.000 0.213 204 D C 1.172 177.553 176.300 0.136 0.000 1.110 204 D CA 0.725 54.809 54.000 0.140 0.000 0.835 204 D CB 0.225 41.064 40.800 0.065 0.000 0.965 204 D HN 0.899 nan 8.370 nan 0.000 0.505 205 G N 0.280 109.180 108.800 0.166 0.000 2.634 205 G HA2 0.301 4.262 3.960 0.002 0.000 0.255 205 G HA3 0.301 4.262 3.960 0.002 0.000 0.255 205 G C -0.204 174.807 174.900 0.185 0.000 1.205 205 G CA -0.246 44.947 45.100 0.155 0.000 0.884 205 G HN 0.047 nan 8.290 nan 0.000 0.549 206 T N 0.759 115.422 114.554 0.182 0.000 2.727 206 T HA 0.536 4.887 4.350 0.002 0.000 0.298 206 T C 0.181 175.021 174.700 0.234 0.000 0.942 206 T CA 0.160 62.392 62.100 0.219 0.000 0.997 206 T CB 0.945 69.937 68.868 0.207 0.000 0.917 206 T HN 0.824 nan 8.240 nan 0.000 0.487 207 A N 4.114 127.090 122.820 0.260 0.000 2.375 207 A HA 0.679 5.000 4.320 0.002 0.000 0.291 207 A C -0.817 176.864 177.584 0.160 0.000 1.160 207 A CA -0.716 51.455 52.037 0.225 0.000 0.747 207 A CB 0.685 19.856 19.000 0.284 0.000 1.170 207 A HN 0.689 nan 8.150 nan 0.000 0.458 208 L N 2.803 124.104 121.223 0.131 0.000 2.295 208 L HA 0.840 5.181 4.340 0.002 0.000 0.285 208 L C -1.549 175.385 176.870 0.106 0.000 1.035 208 L CA -0.364 54.616 54.840 0.233 0.000 0.806 208 L CB 0.497 42.740 42.059 0.307 0.000 1.214 208 L HN 0.506 nan 8.230 nan 0.000 0.426 209 F N 4.543 124.680 119.950 0.312 0.000 2.477 209 F HA 0.483 5.011 4.527 0.001 0.000 0.335 209 F C 0.190 176.111 175.800 0.201 0.000 1.130 209 F CA -0.582 57.551 58.000 0.221 0.000 0.948 209 F CB 1.403 40.459 39.000 0.093 0.000 1.154 209 F HN 0.505 nan 8.300 nan 0.000 0.439 210 N N 2.532 121.405 118.700 0.290 0.000 2.296 210 N HA 0.193 4.934 4.740 0.002 0.000 0.294 210 N C -0.574 175.045 175.510 0.183 0.000 1.033 210 N CA -0.347 52.860 53.050 0.262 0.000 0.839 210 N CB 1.228 39.925 38.487 0.350 0.000 1.395 210 N HN 0.748 nan 8.380 nan 0.000 0.479 211 N N 1.796 120.603 118.700 0.179 0.000 2.738 211 N HA -0.175 4.566 4.740 0.002 0.000 0.249 211 N C -1.632 173.955 175.510 0.129 0.000 1.047 211 N CA 0.497 53.632 53.050 0.142 0.000 0.707 211 N CB -1.581 36.980 38.487 0.123 0.000 0.937 211 N HN 0.432 nan 8.380 nan 0.000 0.545 212 c N 0.307 118.995 118.600 0.147 0.000 2.391 212 c HA 0.486 5.057 4.570 0.002 0.000 0.339 212 c C 0.006 174.151 174.090 0.092 0.000 1.205 212 c CA -0.942 55.469 56.329 0.136 0.000 1.937 212 c CB 1.360 43.989 42.510 0.198 0.000 2.341 212 c HN 0.397 nan 8.230 nan 0.000 0.516 213 D N 2.462 122.904 120.400 0.069 0.000 2.317 213 D HA 0.418 5.059 4.640 0.002 0.000 0.234 213 D C -0.589 175.733 176.300 0.037 0.000 1.112 213 D CA 0.193 54.216 54.000 0.037 0.000 0.840 213 D CB 0.878 41.688 40.800 0.016 0.000 1.078 213 D HN 0.361 nan 8.370 nan 0.000 0.486 214 L N 2.512 123.760 121.223 0.042 0.000 2.276 214 L HA 0.389 4.730 4.340 0.002 0.000 0.286 214 L C -0.367 176.546 176.870 0.072 0.000 1.024 214 L CA -0.925 53.975 54.840 0.101 0.000 0.826 214 L CB 1.367 43.482 42.059 0.093 0.000 1.211 214 L HN -0.037 nan 8.230 nan 0.000 0.422 215 V N 2.191 122.090 119.914 -0.025 0.000 2.328 215 V HA 0.241 4.362 4.120 0.002 0.000 0.278 215 V C 0.373 176.235 176.094 -0.386 0.000 1.021 215 V CA -0.324 61.861 62.300 -0.193 0.000 0.838 215 V CB 1.383 33.084 31.823 -0.204 0.000 0.999 215 V HN 0.736 nan 8.190 nan 0.000 0.447 216 S N 5.893 121.352 115.700 -0.402 0.000 2.499 216 S HA 0.491 4.962 4.470 0.002 0.000 0.275 216 S C 0.218 174.528 174.600 -0.483 0.000 1.257 216 S CA -0.593 57.203 58.200 -0.674 0.000 1.050 216 S CB 0.516 62.997 63.200 -1.200 0.000 0.937 216 S HN 0.651 nan 8.310 nan 0.000 0.490 217 R N 1.304 121.647 120.500 -0.262 0.000 2.573 217 R HA 0.308 4.648 4.340 0.002 0.000 0.272 217 R C -0.692 175.709 176.300 0.169 0.000 1.009 217 R CA -0.788 55.283 56.100 -0.048 0.000 1.059 217 R CB 0.770 31.032 30.300 -0.064 0.000 1.112 217 R HN 0.631 nan 8.270 nan 0.000 0.517 218 Y N 1.606 121.946 120.300 0.067 0.000 2.442 218 Y HA 0.070 4.621 4.550 0.002 0.000 0.330 218 Y C -0.273 175.710 175.900 0.137 0.000 1.129 218 Y CA 0.121 58.279 58.100 0.096 0.000 1.365 218 Y CB 0.601 39.091 38.460 0.049 0.000 1.233 218 Y HN 0.323 nan 8.280 nan 0.000 0.529 219 R N 5.285 125.454 120.500 -0.551 0.000 2.320 219 R HA 0.458 4.799 4.340 0.002 0.000 0.319 219 R C 0.551 176.375 176.300 -0.794 0.000 0.969 219 R CA 0.029 55.856 56.100 -0.455 0.000 0.857 219 R CB 1.201 31.412 30.300 -0.148 0.000 1.160 219 R HN 0.922 nan 8.270 nan 0.000 0.491 220 A N 2.595 125.020 122.820 -0.659 0.000 2.067 220 A HA -0.162 4.159 4.320 0.002 0.000 0.219 220 A C 1.359 178.833 177.584 -0.184 0.000 1.158 220 A CA 1.471 53.296 52.037 -0.355 0.000 0.661 220 A CB -0.065 18.903 19.000 -0.053 0.000 0.801 220 A HN 0.785 nan 8.150 nan 0.000 0.452 221 D N -0.784 119.517 120.400 -0.166 0.000 2.339 221 D HA 0.068 4.709 4.640 0.002 0.000 0.217 221 D C 0.080 176.332 176.300 -0.081 0.000 1.050 221 D CA 0.131 54.064 54.000 -0.111 0.000 0.856 221 D CB -0.213 40.511 40.800 -0.128 0.000 0.922 221 D HN 0.144 nan 8.370 nan 0.000 0.518 222 V N 1.343 121.197 119.914 -0.100 0.000 2.407 222 V HA 0.136 4.257 4.120 0.002 0.000 0.278 222 V C 0.589 176.648 176.094 -0.058 0.000 1.037 222 V CA -0.922 61.333 62.300 -0.074 0.000 0.900 222 V CB 1.528 33.295 31.823 -0.093 0.000 0.983 222 V HN -0.054 nan 8.190 nan 0.000 0.459 223 K N 2.432 122.809 120.400 -0.038 0.000 2.382 223 K HA 0.150 4.471 4.320 0.002 0.000 0.275 223 K C 0.631 177.218 176.600 -0.021 0.000 1.009 223 K CA 0.045 56.318 56.287 -0.025 0.000 0.970 223 K CB 0.540 33.028 32.500 -0.020 0.000 0.934 223 K HN 0.692 nan 8.250 nan 0.000 0.479 224 S N 1.159 116.854 115.700 -0.008 0.000 2.626 224 S HA 0.076 4.547 4.470 0.002 0.000 0.303 224 S C 1.225 175.816 174.600 -0.015 0.000 1.256 224 S CA 1.241 59.439 58.200 -0.003 0.000 1.069 224 S CB -0.361 62.843 63.200 0.006 0.000 0.807 224 S HN 0.847 nan 8.310 nan 0.000 0.500 225 G N 4.456 113.244 108.800 -0.021 0.000 2.213 225 G HA2 -0.217 3.744 3.960 0.002 0.000 0.236 225 G HA3 -0.217 3.744 3.960 0.002 0.000 0.236 225 G C 0.057 174.923 174.900 -0.057 0.000 0.991 225 G CA 0.029 45.106 45.100 -0.037 0.000 0.629 225 G HN 0.683 nan 8.290 nan 0.000 0.517 226 N N -0.015 118.654 118.700 -0.053 0.000 2.489 226 N HA 0.567 5.308 4.740 0.002 0.000 0.284 226 N C 0.331 175.786 175.510 -0.091 0.000 1.158 226 N CA -0.332 52.679 53.050 -0.064 0.000 0.965 226 N CB 1.760 40.221 38.487 -0.044 0.000 1.195 226 N HN 0.107 nan 8.380 nan 0.000 0.506 227 V N 1.138 120.986 119.914 -0.111 0.000 2.614 227 V HA 0.058 4.179 4.120 0.002 0.000 0.291 227 V C 1.272 177.216 176.094 -0.250 0.000 1.049 227 V CA 0.261 62.459 62.300 -0.170 0.000 1.038 227 V CB 1.302 33.036 31.823 -0.147 0.000 0.980 227 V HN 0.716 nan 8.190 nan 0.000 0.481 228 S N 2.192 117.655 115.700 -0.394 0.000 2.421 228 S HA 0.366 4.837 4.470 0.002 0.000 0.224 228 S C 0.622 174.759 174.600 -0.772 0.000 1.035 228 S CA 0.783 58.689 58.200 -0.492 0.000 0.953 228 S CB 0.434 63.394 63.200 -0.400 0.000 0.810 228 S HN 1.098 nan 8.310 nan 0.000 0.497 229 G N -0.686 107.338 108.800 -1.294 0.000 2.427 229 G HA2 0.562 4.523 3.960 0.002 0.000 0.306 229 G HA3 0.562 4.523 3.960 0.002 0.000 0.306 229 G C -2.375 171.823 174.900 -1.170 0.000 1.280 229 G CA -0.756 43.654 45.100 -1.150 0.000 0.837 229 G HN 0.179 nan 8.290 nan 0.000 0.482 230 Y N -0.690 119.646 120.300 0.061 0.000 2.401 230 Y HA 0.446 4.997 4.550 0.002 0.000 0.330 230 Y C 0.728 176.643 175.900 0.026 0.000 1.071 230 Y CA -0.879 57.254 58.100 0.055 0.000 1.049 230 Y CB 1.881 40.341 38.460 0.000 0.000 1.239 230 Y HN 0.365 nan 8.280 nan 0.000 0.437 231 L N 1.358 122.590 121.223 0.014 0.000 2.017 231 L HA -0.061 4.280 4.340 0.002 0.000 0.208 231 L C 1.181 177.733 176.870 -0.530 0.000 1.073 231 L CA 1.897 56.444 54.840 -0.488 0.000 0.745 231 L CB -0.461 41.419 42.059 -0.299 0.000 0.894 231 L HN 0.827 nan 8.230 nan 0.000 0.432 232 T N -3.445 111.002 114.554 -0.178 0.000 2.893 232 T HA 0.784 5.135 4.350 0.002 0.000 0.291 232 T C -0.537 174.178 174.700 0.025 0.000 1.028 232 T CA -0.334 61.707 62.100 -0.098 0.000 0.995 232 T CB 2.256 71.087 68.868 -0.060 0.000 1.051 232 T HN 0.093 nan 8.240 nan 0.000 0.470 233 A N 3.545 126.424 122.820 0.098 0.000 3.082 233 A HA 0.639 4.960 4.320 0.002 0.000 0.328 233 A C -2.898 174.892 177.584 0.344 0.000 1.089 233 A CA -1.490 50.654 52.037 0.179 0.000 0.802 233 A CB 0.499 19.513 19.000 0.023 0.000 1.138 233 A HN 0.687 nan 8.150 nan 0.000 0.474 234 P HA 0.204 nan 4.420 nan 0.000 0.275 234 P C 0.371 177.839 177.300 0.279 0.000 1.228 234 P CA 0.015 63.304 63.100 0.315 0.000 0.786 234 P CB 1.549 33.421 31.700 0.288 0.000 0.927 235 S N -0.913 114.906 115.700 0.199 0.000 2.855 235 S HA 0.109 4.580 4.470 0.002 0.000 0.249 235 S C 0.199 174.747 174.600 -0.087 0.000 1.033 235 S CA -0.397 57.775 58.200 -0.048 0.000 1.038 235 S CB -1.105 61.964 63.200 -0.220 0.000 0.960 235 S HN 0.371 nan 8.310 nan 0.000 0.548 236 T N 4.086 118.643 114.554 0.005 0.000 2.800 236 T HA -0.021 4.330 4.350 0.002 0.000 0.283 236 T C 0.275 174.942 174.700 -0.055 0.000 0.999 236 T CA 0.123 62.230 62.100 0.012 0.000 1.176 236 T CB -0.148 68.759 68.868 0.065 0.000 0.973 236 T HN 0.543 nan 8.240 nan 0.000 0.519 237 N N 1.982 120.655 118.700 -0.045 0.000 2.458 237 N HA -0.051 4.690 4.740 0.002 0.000 0.258 237 N C 1.257 176.742 175.510 -0.042 0.000 1.219 237 N CA -0.462 52.555 53.050 -0.055 0.000 0.902 237 N CB 0.406 38.873 38.487 -0.033 0.000 1.076 237 N HN 0.547 nan 8.380 nan 0.000 0.455 238 I N 3.814 124.355 120.570 -0.049 0.000 2.399 238 I HA -0.250 3.921 4.170 0.002 0.000 0.254 238 I C 1.457 177.555 176.117 -0.031 0.000 1.146 238 I CA 1.384 62.662 61.300 -0.037 0.000 1.412 238 I CB -0.281 37.701 38.000 -0.030 0.000 1.076 238 I HN 0.576 nan 8.210 nan 0.000 0.432 239 N N 0.232 118.915 118.700 -0.028 0.000 2.422 239 N HA -0.063 4.678 4.740 0.002 0.000 0.181 239 N C 0.651 176.141 175.510 -0.034 0.000 1.080 239 N CA 0.147 53.179 53.050 -0.029 0.000 0.893 239 N CB -0.043 38.432 38.487 -0.021 0.000 0.973 239 N HN 0.562 nan 8.380 nan 0.000 0.456 240 Q N 1.349 121.134 119.800 -0.026 0.000 2.288 240 Q HA 0.056 4.397 4.340 0.002 0.000 0.258 240 Q C 0.960 176.926 176.000 -0.057 0.000 0.957 240 Q CA -0.297 55.496 55.803 -0.017 0.000 0.919 240 Q CB 1.283 30.032 28.738 0.017 0.000 1.185 240 Q HN -0.198 nan 8.270 nan 0.000 0.408 241 K N 3.446 123.773 120.400 -0.122 0.000 2.057 241 K HA -0.091 4.230 4.320 0.002 0.000 0.207 241 K C -0.749 175.561 176.600 -0.482 0.000 1.049 241 K CA 1.648 57.718 56.287 -0.362 0.000 0.931 241 K CB 0.204 32.403 32.500 -0.502 0.000 0.714 241 K HN 0.578 nan 8.250 nan 0.000 0.440 242 Y N -1.300 119.041 120.300 0.069 0.000 2.391 242 Y HA 0.510 5.061 4.550 0.002 0.000 0.341 242 Y C 0.844 176.831 175.900 0.144 0.000 0.965 242 Y CA -0.666 57.511 58.100 0.128 0.000 1.067 242 Y CB 2.258 40.789 38.460 0.119 0.000 1.199 242 Y HN 0.018 nan 8.280 nan 0.000 0.450 243 G N 1.984 110.985 108.800 0.335 0.000 3.198 243 G HA2 0.380 4.341 3.960 0.002 0.000 0.203 243 G HA3 0.380 4.341 3.960 0.002 0.000 0.203 243 G C -0.708 174.370 174.900 0.296 0.000 1.950 243 G CA -0.723 44.538 45.100 0.268 0.000 0.798 243 G HN 0.435 nan 8.290 nan 0.000 0.720 244 L N 1.627 123.010 121.223 0.268 0.000 2.261 244 L HA 0.507 4.848 4.340 0.002 0.000 0.289 244 L C -0.911 176.083 176.870 0.206 0.000 1.059 244 L CA -0.553 54.448 54.840 0.269 0.000 0.816 244 L CB 1.540 43.704 42.059 0.174 0.000 1.191 244 L HN -0.050 nan 8.230 nan 0.000 0.431 245 V N 5.294 125.376 119.914 0.281 0.000 2.378 245 V HA 0.433 4.554 4.120 0.002 0.000 0.288 245 V C -0.138 176.097 176.094 0.234 0.000 1.016 245 V CA -0.338 62.087 62.300 0.208 0.000 0.840 245 V CB 1.998 33.987 31.823 0.277 0.000 0.994 245 V HN 0.479 nan 8.190 nan 0.000 0.431 246 I N 4.817 125.403 120.570 0.026 0.000 2.382 246 I HA 0.555 4.726 4.170 0.002 0.000 0.286 246 I C 0.343 176.554 176.117 0.157 0.000 1.002 246 I CA 0.086 61.424 61.300 0.064 0.000 1.135 246 I CB 2.146 39.985 38.000 -0.268 0.000 1.288 246 I HN 0.763 nan 8.210 nan 0.000 0.448 247 T N 0.929 115.623 114.554 0.233 0.000 2.863 247 T HA 0.467 4.818 4.350 0.002 0.000 0.285 247 T C 0.090 174.927 174.700 0.228 0.000 1.009 247 T CA -0.859 61.380 62.100 0.231 0.000 0.989 247 T CB 0.997 69.998 68.868 0.223 0.000 1.004 247 T HN 0.655 nan 8.240 nan 0.000 0.455 248 N N 0.682 119.516 118.700 0.224 0.000 2.710 248 N HA -0.165 4.576 4.740 0.002 0.000 0.249 248 N C -0.274 175.348 175.510 0.187 0.000 1.059 248 N CA 0.816 53.991 53.050 0.209 0.000 0.720 248 N CB -1.105 37.492 38.487 0.184 0.000 0.983 248 N HN 0.623 nan 8.380 nan 0.000 0.544 249 S N -0.440 115.366 115.700 0.176 0.000 2.798 249 S HA 0.676 5.147 4.470 0.002 0.000 0.312 249 S C 0.133 174.775 174.600 0.070 0.000 1.122 249 S CA -0.859 57.422 58.200 0.135 0.000 0.949 249 S CB 1.801 65.092 63.200 0.151 0.000 1.235 249 S HN 0.203 nan 8.310 nan 0.000 0.552 250 R N 0.573 121.096 120.500 0.039 0.000 2.476 250 R HA 0.558 4.899 4.340 0.002 0.000 0.305 250 R C -1.723 174.563 176.300 -0.024 0.000 0.965 250 R CA -0.461 55.624 56.100 -0.025 0.000 0.867 250 R CB 1.707 32.000 30.300 -0.012 0.000 1.176 250 R HN 0.286 nan 8.270 nan 0.000 0.447 251 V N 5.970 125.842 119.914 -0.069 0.000 2.318 251 V HA 0.391 4.512 4.120 0.002 0.000 0.271 251 V C 0.122 176.234 176.094 0.030 0.000 1.030 251 V CA -0.387 61.886 62.300 -0.045 0.000 0.844 251 V CB 0.451 32.167 31.823 -0.179 0.000 1.015 251 V HN 0.620 nan 8.190 nan 0.000 0.460 252 I N 2.911 123.486 120.570 0.008 0.000 2.892 252 I HA 0.795 4.966 4.170 0.002 0.000 0.306 252 I C -0.123 175.767 176.117 -0.379 0.000 1.078 252 I CA -1.399 59.840 61.300 -0.102 0.000 1.032 252 I CB 2.255 40.194 38.000 -0.102 0.000 1.229 252 I HN 0.544 nan 8.210 nan 0.000 0.435 253 R N 2.011 122.179 120.500 -0.554 0.000 2.459 253 R HA 0.291 4.632 4.340 0.002 0.000 0.281 253 R C 0.520 176.630 176.300 -0.317 0.000 1.050 253 R CA -0.611 55.118 56.100 -0.618 0.000 1.055 253 R CB 1.446 31.402 30.300 -0.573 0.000 1.045 253 R HN 0.855 nan 8.270 nan 0.000 0.495 254 E N 1.368 121.409 120.200 -0.266 0.000 2.150 254 E HA -0.122 4.229 4.350 0.002 0.000 0.193 254 E C -0.307 176.218 176.600 -0.124 0.000 0.985 254 E CA 1.190 57.489 56.400 -0.167 0.000 0.814 254 E CB 0.312 29.936 29.700 -0.126 0.000 0.752 254 E HN 0.731 nan 8.360 nan 0.000 0.466 255 S N -1.422 114.205 115.700 -0.121 0.000 2.615 255 S HA 0.166 4.637 4.470 0.002 0.000 0.269 255 S C -0.267 174.269 174.600 -0.106 0.000 1.161 255 S CA -0.723 57.410 58.200 -0.111 0.000 0.817 255 S CB 1.085 64.210 63.200 -0.125 0.000 1.131 255 S HN -0.025 nan 8.310 nan 0.000 0.467 256 D N 1.254 121.594 120.400 -0.098 0.000 2.350 256 D HA 0.064 4.705 4.640 0.002 0.000 0.216 256 D C 1.316 177.576 176.300 -0.066 0.000 0.968 256 D CA 0.890 54.845 54.000 -0.075 0.000 0.894 256 D CB -0.176 40.585 40.800 -0.065 0.000 0.909 256 D HN 0.466 nan 8.370 nan 0.000 0.520 257 S N -0.243 115.389 115.700 -0.113 0.000 2.527 257 S HA 0.013 4.484 4.470 0.002 0.000 0.222 257 S C 0.984 175.653 174.600 0.115 0.000 0.985 257 S CA -0.101 58.028 58.200 -0.118 0.000 0.921 257 S CB 0.577 63.468 63.200 -0.514 0.000 0.772 257 S HN 0.025 nan 8.310 nan 0.000 0.529 258 V N 4.777 124.768 119.914 0.128 0.000 2.421 258 V HA 0.131 4.252 4.120 0.002 0.000 0.271 258 V C -2.197 173.985 176.094 0.147 0.000 1.031 258 V CA -1.598 60.821 62.300 0.198 0.000 1.032 258 V CB -0.148 31.717 31.823 0.069 0.000 1.009 258 V HN 0.158 nan 8.190 nan 0.000 0.477 259 P HA 0.187 nan 4.420 nan 0.000 0.270 259 P C -0.105 177.282 177.300 0.146 0.000 1.223 259 P CA -0.111 63.066 63.100 0.129 0.000 0.785 259 P CB 0.504 32.271 31.700 0.111 0.000 0.923 260 A N 2.398 125.282 122.820 0.106 0.000 2.520 260 A HA 0.064 4.384 4.320 0.002 0.000 0.235 260 A C 0.458 178.115 177.584 0.121 0.000 1.065 260 A CA 0.059 52.161 52.037 0.108 0.000 0.764 260 A CB -0.766 18.273 19.000 0.065 0.000 1.002 260 A HN 0.663 nan 8.150 nan 0.000 0.502 261 K N 0.230 120.716 120.400 0.143 0.000 3.096 261 K HA -0.180 4.141 4.320 0.002 0.000 0.266 261 K C 0.782 177.540 176.600 0.264 0.000 1.043 261 K CA 0.880 57.289 56.287 0.203 0.000 0.758 261 K CB -1.956 30.613 32.500 0.114 0.000 1.260 261 K HN 0.991 nan 8.250 nan 0.000 0.481 262 S N -1.604 114.270 115.700 0.290 0.000 2.523 262 S HA 0.120 4.591 4.470 0.002 0.000 0.217 262 S C 0.060 174.737 174.600 0.129 0.000 0.996 262 S CA -0.278 58.046 58.200 0.206 0.000 0.921 262 S CB 0.212 63.530 63.200 0.197 0.000 0.829 262 S HN 0.322 nan 8.310 nan 0.000 0.495 263 Y N 1.305 121.660 120.300 0.092 0.000 2.406 263 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 263 Y C 0.631 176.083 175.900 -0.747 0.000 0.975 263 Y CA -0.798 57.188 58.100 -0.189 0.000 1.056 263 Y CB 1.771 40.159 38.460 -0.119 0.000 1.210 263 Y HN 0.219 nan 8.280 nan 0.000 0.448 264 G N 2.818 111.275 108.800 -0.573 0.000 2.420 264 G HA2 0.361 4.322 3.960 0.002 0.000 0.284 264 G HA3 0.361 4.322 3.960 0.002 0.000 0.284 264 G C 0.531 175.187 174.900 -0.407 0.000 1.177 264 G CA -0.526 44.166 45.100 -0.680 0.000 0.841 264 G HN 0.845 nan 8.290 nan 0.000 0.527 265 L N 0.952 121.775 121.223 -0.667 0.000 2.217 265 L HA 0.222 4.563 4.340 0.002 0.000 0.211 265 L C 1.460 178.162 176.870 -0.279 0.000 1.107 265 L CA 1.149 55.559 54.840 -0.716 0.000 0.783 265 L CB -0.325 40.788 42.059 -1.577 0.000 0.919 265 L HN 0.699 nan 8.230 nan 0.000 0.442 266 G N -0.192 108.545 108.800 -0.104 0.000 2.411 266 G HA2 0.477 4.438 3.960 0.002 0.000 0.295 266 G HA3 0.477 4.438 3.960 0.002 0.000 0.295 266 G C -1.621 173.304 174.900 0.041 0.000 1.542 266 G CA -0.864 44.238 45.100 0.002 0.000 0.814 266 G HN 0.103 nan 8.290 nan 0.000 0.557 267 R N 0.096 120.638 120.500 0.070 0.000 2.771 267 R HA 0.777 5.118 4.340 0.002 0.000 0.274 267 R C -3.097 173.466 176.300 0.439 0.000 0.987 267 R CA -2.021 54.221 56.100 0.236 0.000 0.908 267 R CB 2.682 32.924 30.300 -0.096 0.000 1.213 267 R HN 0.305 nan 8.270 nan 0.000 0.468 268 P HA 0.065 nan 4.420 nan 0.000 0.286 268 P C -1.381 176.164 177.300 0.408 0.000 1.321 268 P CA -0.259 63.111 63.100 0.450 0.000 0.790 268 P CB 0.236 32.140 31.700 0.340 0.000 0.897 269 W N 6.210 127.570 121.300 0.100 0.000 2.387 269 W HA 0.190 4.851 4.660 0.001 0.000 0.310 269 W C -0.489 175.957 176.519 -0.121 0.000 1.181 269 W CA -0.226 57.138 57.345 0.031 0.000 1.333 269 W CB -0.079 29.404 29.460 0.038 0.000 1.286 269 W HN 0.453 nan 8.180 nan 0.000 0.455 270 H N 7.804 126.650 119.070 -0.374 0.000 2.700 270 H HA 0.225 4.782 4.556 0.002 0.000 0.269 270 H C -2.024 172.957 175.328 -0.578 0.000 1.222 270 H CA -1.690 53.989 56.048 -0.616 0.000 1.254 270 H CB 0.606 29.754 29.762 -1.023 0.000 1.413 270 H HN 0.048 nan 8.280 nan 0.000 0.507 271 P HA -0.036 nan 4.420 nan 0.000 0.268 271 P C 0.093 177.256 177.300 -0.228 0.000 1.205 271 P CA -0.032 62.621 63.100 -0.745 0.000 0.771 271 P CB 0.607 31.686 31.700 -1.035 0.000 0.858 272 T N 3.115 117.651 114.554 -0.031 0.000 2.871 272 T HA 0.221 4.572 4.350 0.002 0.000 0.296 272 T C 0.182 174.806 174.700 -0.126 0.000 0.998 272 T CA 0.591 62.688 62.100 -0.007 0.000 1.162 272 T CB -0.566 68.340 68.868 0.063 0.000 0.947 272 T HN 0.348 nan 8.240 nan 0.000 0.536 273 T N 2.870 117.274 114.554 -0.250 0.000 2.933 273 T HA 0.338 4.689 4.350 0.002 0.000 0.305 273 T C -0.031 174.217 174.700 -0.753 0.000 1.092 273 T CA -0.737 61.046 62.100 -0.528 0.000 1.008 273 T CB 1.654 70.085 68.868 -0.728 0.000 1.102 273 T HN 0.443 nan 8.240 nan 0.000 0.469 274 T N 3.646 117.825 114.554 -0.625 0.000 2.761 274 T HA 0.522 4.873 4.350 0.002 0.000 0.296 274 T C -0.638 173.658 174.700 -0.673 0.000 0.934 274 T CA 0.064 61.882 62.100 -0.470 0.000 1.091 274 T CB -0.338 68.391 68.868 -0.231 0.000 0.896 274 T HN 0.280 nan 8.240 nan 0.000 0.515 275 F N 0.634 120.479 119.950 -0.175 0.000 2.594 275 F HA 0.362 4.890 4.527 0.002 0.000 0.335 275 F C 1.851 177.642 175.800 -0.016 0.000 1.058 275 F CA -1.207 56.724 58.000 -0.114 0.000 0.981 275 F CB 1.036 39.934 39.000 -0.170 0.000 1.289 275 F HN 0.525 nan 8.300 nan 0.000 0.490 276 S N -0.778 115.063 115.700 0.234 0.000 2.419 276 S HA -0.171 4.300 4.470 0.002 0.000 0.233 276 S C 0.821 175.514 174.600 0.155 0.000 1.016 276 S CA 1.400 59.686 58.200 0.143 0.000 0.974 276 S CB -0.597 62.668 63.200 0.109 0.000 0.786 276 S HN 0.722 nan 8.310 nan 0.000 0.492 277 D N 0.592 121.129 120.400 0.228 0.000 2.427 277 D HA 0.443 5.084 4.640 0.002 0.000 0.224 277 D C 0.845 177.334 176.300 0.315 0.000 1.157 277 D CA 0.302 54.433 54.000 0.219 0.000 0.828 277 D CB -0.112 40.788 40.800 0.166 0.000 0.974 277 D HN 0.612 nan 8.370 nan 0.000 0.498 278 G N 0.207 109.198 108.800 0.318 0.000 2.353 278 G HA2 -0.037 3.924 3.960 0.002 0.000 0.615 278 G HA3 -0.037 3.924 3.960 0.002 0.000 0.615 278 G C -1.526 173.553 174.900 0.297 0.000 1.280 278 G CA -1.090 44.197 45.100 0.312 0.000 1.000 278 G HN 0.347 nan 8.290 nan 0.000 0.516 279 R N 0.482 121.127 120.500 0.243 0.000 2.310 279 R HA 0.721 5.062 4.340 0.002 0.000 0.324 279 R C -0.473 175.965 176.300 0.229 0.000 0.955 279 R CA -0.763 55.385 56.100 0.080 0.000 0.830 279 R CB 0.581 30.898 30.300 0.028 0.000 1.154 279 R HN 1.063 nan 8.270 nan 0.000 0.458 280 Y N 0.362 120.772 120.300 0.184 0.000 2.750 280 Y HA 0.555 5.106 4.550 0.002 0.000 0.335 280 Y C -1.171 174.869 175.900 0.234 0.000 1.252 280 Y CA -1.504 56.706 58.100 0.184 0.000 1.064 280 Y CB 0.469 39.030 38.460 0.168 0.000 1.321 280 Y HN 0.517 nan 8.280 nan 0.000 0.451 281 A N 1.810 124.873 122.820 0.405 0.000 2.545 281 A HA 0.126 4.447 4.320 0.002 0.000 0.253 281 A C -0.100 177.686 177.584 0.336 0.000 1.074 281 A CA 0.470 52.688 52.037 0.302 0.000 0.760 281 A CB -0.507 18.729 19.000 0.393 0.000 1.005 281 A HN 0.624 nan 8.150 nan 0.000 0.506 282 D N 4.385 124.894 120.400 0.181 0.000 2.389 282 D HA 0.088 4.729 4.640 0.002 0.000 0.263 282 D C -1.106 175.304 176.300 0.184 0.000 1.255 282 D CA -1.609 52.532 54.000 0.237 0.000 0.914 282 D CB 0.935 41.792 40.800 0.095 0.000 1.116 282 D HN 0.282 nan 8.370 nan 0.000 0.502 283 P HA -0.077 nan 4.420 nan 0.000 0.223 283 P C 0.450 177.839 177.300 0.148 0.000 1.151 283 P CA 0.603 63.837 63.100 0.222 0.000 0.787 283 P CB 0.442 32.226 31.700 0.141 0.000 0.788 284 N N -0.005 118.721 118.700 0.042 0.000 2.336 284 N HA 0.076 4.817 4.740 0.002 0.000 0.189 284 N C 0.682 176.125 175.510 -0.112 0.000 1.113 284 N CA 0.116 53.158 53.050 -0.014 0.000 0.858 284 N CB -0.000 38.483 38.487 -0.006 0.000 0.970 284 N HN 0.067 nan 8.380 nan 0.000 0.471 285 A N 1.283 123.954 122.820 -0.247 0.000 2.990 285 A HA 0.294 4.615 4.320 0.002 0.000 0.282 285 A C 0.227 177.385 177.584 -0.710 0.000 1.688 285 A CA -0.225 51.545 52.037 -0.445 0.000 1.391 285 A CB -1.114 17.562 19.000 -0.539 0.000 1.112 285 A HN 0.149 nan 8.150 nan 0.000 0.588 286 I N 2.526 122.883 120.570 -0.354 0.000 2.313 286 I HA 0.240 4.411 4.170 0.002 0.000 0.286 286 I C 1.203 177.209 176.117 -0.185 0.000 1.091 286 I CA -0.252 60.892 61.300 -0.260 0.000 1.216 286 I CB 1.047 38.985 38.000 -0.103 0.000 1.434 286 I HN 0.549 nan 8.210 nan 0.000 0.487 287 G N 4.460 113.153 108.800 -0.177 0.000 2.544 287 G HA2 0.148 4.109 3.960 0.002 0.000 0.242 287 G HA3 0.148 4.109 3.960 0.002 0.000 0.242 287 G C -0.566 174.367 174.900 0.054 0.000 1.247 287 G CA -0.239 44.861 45.100 -0.001 0.000 0.840 287 G HN 0.600 nan 8.290 nan 0.000 0.578 288 Q N -0.014 119.883 119.800 0.163 0.000 2.331 288 Q HA 0.478 4.819 4.340 0.002 0.000 0.267 288 Q C -1.136 175.036 176.000 0.287 0.000 1.006 288 Q CA -0.471 55.469 55.803 0.229 0.000 0.818 288 Q CB 1.425 30.300 28.738 0.228 0.000 1.276 288 Q HN 0.430 nan 8.270 nan 0.000 0.450 289 T N 2.933 117.681 114.554 0.325 0.000 2.840 289 T HA 0.475 4.826 4.350 0.002 0.000 0.287 289 T C -1.082 173.732 174.700 0.190 0.000 0.991 289 T CA -0.433 61.776 62.100 0.182 0.000 0.964 289 T CB 1.366 70.328 68.868 0.158 0.000 0.954 289 T HN 0.363 nan 8.240 nan 0.000 0.438 290 V N 4.098 124.045 119.914 0.055 0.000 2.483 290 V HA 0.544 4.665 4.120 0.002 0.000 0.297 290 V C -1.044 174.997 176.094 -0.089 0.000 1.027 290 V CA -0.932 61.404 62.300 0.060 0.000 0.855 290 V CB 1.272 32.980 31.823 -0.191 0.000 0.995 290 V HN 0.814 nan 8.190 nan 0.000 0.424 291 F N 5.369 125.431 119.950 0.185 0.000 2.415 291 F HA 0.740 5.268 4.527 0.001 0.000 0.348 291 F C -0.193 175.700 175.800 0.155 0.000 1.119 291 F CA -0.563 57.517 58.000 0.135 0.000 1.069 291 F CB 1.521 40.572 39.000 0.084 0.000 1.124 291 F HN 0.220 nan 8.300 nan 0.000 0.472 292 L N 2.845 124.257 121.223 0.316 0.000 2.385 292 L HA 0.425 4.766 4.340 0.002 0.000 0.273 292 L C -0.137 176.924 176.870 0.317 0.000 0.990 292 L CA -0.933 54.111 54.840 0.341 0.000 0.821 292 L CB 1.693 43.928 42.059 0.293 0.000 1.279 292 L HN 0.599 nan 8.230 nan 0.000 0.412 293 N N 0.016 118.902 118.700 0.310 0.000 2.714 293 N HA -0.186 4.555 4.740 0.002 0.000 0.252 293 N C -0.760 174.955 175.510 0.342 0.000 1.014 293 N CA 1.025 54.251 53.050 0.294 0.000 0.735 293 N CB -0.901 37.739 38.487 0.256 0.000 0.924 293 N HN 0.689 nan 8.380 nan 0.000 0.540 294 T N -0.207 114.494 114.554 0.244 0.000 2.807 294 T HA 0.501 4.852 4.350 0.002 0.000 0.279 294 T C 0.299 174.813 174.700 -0.310 0.000 0.993 294 T CA -0.715 61.432 62.100 0.077 0.000 0.970 294 T CB 1.328 70.305 68.868 0.181 0.000 0.950 294 T HN 0.271 nan 8.240 nan 0.000 0.441 295 S N 3.659 118.989 115.700 -0.616 0.000 2.584 295 S HA 0.719 5.190 4.470 0.002 0.000 0.273 295 S C -0.328 173.996 174.600 -0.459 0.000 1.311 295 S CA -0.792 56.839 58.200 -0.949 0.000 1.034 295 S CB 0.328 62.954 63.200 -0.956 0.000 0.939 295 S HN 0.655 nan 8.310 nan 0.000 0.513 296 M N 2.392 121.751 119.600 -0.401 0.000 2.271 296 M HA 0.354 4.835 4.480 0.002 0.000 0.285 296 M C -1.010 175.175 176.300 -0.191 0.000 1.059 296 M CA -0.642 54.479 55.300 -0.299 0.000 0.940 296 M CB 2.148 34.516 32.600 -0.387 0.000 1.636 296 M HN 0.700 nan 8.290 nan 0.000 0.460 297 D N 1.353 121.714 120.400 -0.065 0.000 2.398 297 D HA 0.123 4.764 4.640 0.002 0.000 0.247 297 D C 0.717 177.035 176.300 0.030 0.000 1.227 297 D CA 0.197 54.218 54.000 0.035 0.000 0.980 297 D CB 0.893 41.765 40.800 0.121 0.000 1.106 297 D HN 0.707 nan 8.370 nan 0.000 0.493 298 N N 0.628 119.363 118.700 0.060 0.000 2.515 298 N HA -0.165 4.576 4.740 0.002 0.000 0.191 298 N C 1.287 176.835 175.510 0.064 0.000 1.182 298 N CA 0.586 53.647 53.050 0.017 0.000 0.879 298 N CB -0.540 37.957 38.487 0.017 0.000 0.984 298 N HN 0.474 nan 8.380 nan 0.000 0.453 299 H N -0.365 118.685 119.070 -0.034 0.000 2.491 299 H HA 0.047 4.604 4.556 0.001 0.000 0.290 299 H C 0.180 175.523 175.328 0.025 0.000 1.050 299 H CA 0.033 56.096 56.048 0.024 0.000 1.309 299 H CB -0.178 29.595 29.762 0.019 0.000 1.392 299 H HN 0.085 nan 8.280 nan 0.000 0.554 300 I N 2.991 123.261 120.570 -0.500 0.000 2.471 300 I HA -0.091 4.080 4.170 0.002 0.000 0.286 300 I C 0.967 176.917 176.117 -0.278 0.000 1.079 300 I CA -0.306 60.678 61.300 -0.526 0.000 1.398 300 I CB 0.199 37.812 38.000 -0.645 0.000 1.403 300 I HN 0.281 nan 8.210 nan 0.000 0.530 301 Y N 4.191 124.378 120.300 -0.188 0.000 2.481 301 Y HA 0.608 5.159 4.550 0.002 0.000 0.258 301 Y C 0.930 176.739 175.900 -0.150 0.000 1.103 301 Y CA 0.011 58.033 58.100 -0.129 0.000 1.287 301 Y CB -0.052 38.365 38.460 -0.070 0.000 1.108 301 Y HN 0.658 nan 8.280 nan 0.000 0.529 302 G N -0.586 107.920 108.800 -0.489 0.000 2.250 302 G HA2 -0.052 3.909 3.960 0.002 0.000 0.252 302 G HA3 -0.052 3.909 3.960 0.002 0.000 0.252 302 G C -1.532 173.032 174.900 -0.560 0.000 1.325 302 G CA -0.919 43.926 45.100 -0.425 0.000 1.091 302 G HN 0.211 nan 8.290 nan 0.000 0.476 303 W N 0.434 121.731 121.300 -0.006 0.000 2.298 303 W HA 0.720 5.381 4.660 0.001 0.000 0.358 303 W C 0.100 176.751 176.519 0.220 0.000 1.241 303 W CA 0.113 57.476 57.345 0.029 0.000 1.385 303 W CB 1.190 30.721 29.460 0.119 0.000 1.225 303 W HN 0.600 nan 8.180 nan 0.000 0.654 304 D N -0.433 120.275 120.400 0.512 0.000 2.579 304 D HA 0.252 4.893 4.640 0.002 0.000 0.257 304 D C -1.017 175.513 176.300 0.382 0.000 1.176 304 D CA -0.717 53.549 54.000 0.444 0.000 0.914 304 D CB 1.865 42.977 40.800 0.519 0.000 1.431 304 D HN 0.381 nan 8.370 nan 0.000 0.454 305 K N 0.027 120.617 120.400 0.318 0.000 2.148 305 K HA 0.716 5.037 4.320 0.002 0.000 0.239 305 K C -0.496 176.337 176.600 0.388 0.000 1.018 305 K CA -0.768 55.735 56.287 0.359 0.000 0.923 305 K CB 1.993 34.687 32.500 0.323 0.000 1.117 305 K HN 0.413 nan 8.250 nan 0.000 0.477 306 M N 1.261 121.141 119.600 0.467 0.000 2.470 306 M HA 0.196 4.677 4.480 0.002 0.000 0.285 306 M C -1.452 174.964 176.300 0.193 0.000 1.213 306 M CA -0.443 55.053 55.300 0.325 0.000 0.901 306 M CB 2.615 35.354 32.600 0.232 0.000 1.718 306 M HN 0.999 nan 8.290 nan 0.000 0.469 307 S N 1.885 117.408 115.700 -0.294 0.000 2.651 307 S HA 1.006 5.477 4.470 0.002 0.000 0.291 307 S C -0.317 174.180 174.600 -0.173 0.000 1.141 307 S CA -0.194 57.583 58.200 -0.704 0.000 1.027 307 S CB 1.917 64.112 63.200 -1.675 0.000 1.043 307 S HN 0.949 nan 8.310 nan 0.000 0.530 308 G N 0.750 109.482 108.800 -0.113 0.000 2.827 308 G HA2 0.616 4.577 3.960 0.002 0.000 0.296 308 G HA3 0.616 4.577 3.960 0.002 0.000 0.296 308 G C -1.688 173.204 174.900 -0.013 0.000 1.362 308 G CA -0.889 44.262 45.100 0.084 0.000 0.809 308 G HN 0.587 nan 8.290 nan 0.000 0.522 309 K N 1.327 121.774 120.400 0.079 0.000 2.206 309 K HA 0.367 4.688 4.320 0.002 0.000 0.264 309 K C -0.565 176.107 176.600 0.119 0.000 0.967 309 K CA -0.539 55.780 56.287 0.054 0.000 0.844 309 K CB 2.001 34.541 32.500 0.068 0.000 1.099 309 K HN 0.788 nan 8.250 nan 0.000 0.441 310 D N 0.887 121.303 120.400 0.027 0.000 2.447 310 D HA 0.018 4.659 4.640 0.002 0.000 0.265 310 D C 0.845 177.062 176.300 -0.139 0.000 1.250 310 D CA -0.271 53.716 54.000 -0.022 0.000 1.046 310 D CB 0.567 41.304 40.800 -0.105 0.000 1.095 310 D HN 0.419 nan 8.370 nan 0.000 0.555 311 K N -0.939 119.155 120.400 -0.511 0.000 2.442 311 K HA -0.071 4.250 4.320 0.002 0.000 0.198 311 K C 0.446 176.893 176.600 -0.255 0.000 1.044 311 K CA 0.838 56.688 56.287 -0.728 0.000 0.948 311 K CB -0.334 31.542 32.500 -1.039 0.000 0.762 311 K HN 0.190 nan 8.250 nan 0.000 0.472 312 N N 0.342 118.943 118.700 -0.165 0.000 2.236 312 N HA 0.057 4.798 4.740 0.002 0.000 0.196 312 N C 0.754 176.239 175.510 -0.041 0.000 1.114 312 N CA 0.848 53.846 53.050 -0.086 0.000 0.859 312 N CB 1.258 39.696 38.487 -0.082 0.000 0.982 312 N HN 0.518 nan 8.380 nan 0.000 0.493 313 G N 0.990 109.773 108.800 -0.027 0.000 2.157 313 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 313 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 313 G C -0.225 174.667 174.900 -0.014 0.000 0.979 313 G CA -0.257 44.842 45.100 -0.001 0.000 0.650 313 G HN 0.380 nan 8.290 nan 0.000 0.529 314 N N 0.649 119.328 118.700 -0.035 0.000 2.515 314 N HA 0.517 5.258 4.740 0.002 0.000 0.279 314 N C 0.326 175.796 175.510 -0.066 0.000 1.164 314 N CA 0.073 53.098 53.050 -0.042 0.000 0.982 314 N CB 0.691 39.150 38.487 -0.047 0.000 1.170 314 N HN 0.098 nan 8.380 nan 0.000 0.474 315 T N 1.583 116.091 114.554 -0.075 0.000 2.902 315 T HA 0.125 4.476 4.350 0.002 0.000 0.301 315 T C 0.040 174.619 174.700 -0.203 0.000 1.012 315 T CA 0.318 62.325 62.100 -0.155 0.000 1.151 315 T CB -0.143 68.648 68.868 -0.128 0.000 0.946 315 T HN 0.319 nan 8.240 nan 0.000 0.542 316 I N 2.713 123.074 120.570 -0.350 0.000 2.545 316 I HA 0.535 4.706 4.170 0.002 0.000 0.292 316 I C -1.520 174.169 176.117 -0.714 0.000 1.040 316 I CA -1.278 59.757 61.300 -0.442 0.000 1.068 316 I CB 1.476 39.193 38.000 -0.472 0.000 1.251 316 I HN 0.648 nan 8.210 nan 0.000 0.424 317 W N 6.620 127.642 121.300 -0.464 0.000 2.433 317 W HA 0.493 5.154 4.660 0.002 0.000 0.315 317 W C -1.097 175.081 176.519 -0.569 0.000 1.087 317 W CA -0.304 56.819 57.345 -0.370 0.000 1.205 317 W CB 1.295 30.658 29.460 -0.160 0.000 1.288 317 W HN 0.184 nan 8.180 nan 0.000 0.504 318 F N 3.716 123.751 119.950 0.142 0.000 2.427 318 F HA 0.348 4.876 4.527 0.002 0.000 0.346 318 F C 0.439 176.326 175.800 0.146 0.000 1.120 318 F CA -0.955 57.061 58.000 0.027 0.000 1.033 318 F CB 0.627 39.527 39.000 -0.168 0.000 1.126 318 F HN 0.203 nan 8.300 nan 0.000 0.462 319 N N 4.887 123.729 118.700 0.237 0.000 2.487 319 N HA 0.285 5.026 4.740 0.002 0.000 0.292 319 N C -1.862 173.713 175.510 0.108 0.000 1.108 319 N CA -1.748 51.406 53.050 0.172 0.000 0.956 319 N CB 1.538 40.082 38.487 0.096 0.000 1.176 319 N HN 0.210 nan 8.380 nan 0.000 0.484 320 P HA -0.154 nan 4.420 nan 0.000 0.218 320 P C 0.956 178.164 177.300 -0.153 0.000 1.149 320 P CA 1.322 64.483 63.100 0.100 0.000 0.817 320 P CB 0.335 32.285 31.700 0.416 0.000 0.785 321 E N 0.287 120.456 120.200 -0.052 0.000 2.268 321 E HA -0.168 4.183 4.350 0.002 0.000 0.195 321 E C 0.611 177.137 176.600 -0.124 0.000 0.995 321 E CA 1.054 57.402 56.400 -0.087 0.000 0.836 321 E CB -0.882 28.811 29.700 -0.011 0.000 0.763 321 E HN 0.251 nan 8.360 nan 0.000 0.491 322 D N 0.681 121.013 120.400 -0.113 0.000 2.339 322 D HA 0.133 4.774 4.640 0.002 0.000 0.217 322 D C 0.019 176.210 176.300 -0.183 0.000 1.050 322 D CA 0.135 54.081 54.000 -0.090 0.000 0.856 322 D CB 0.578 41.378 40.800 -0.001 0.000 0.922 322 D HN 0.009 nan 8.370 nan 0.000 0.518 323 S N -0.270 115.179 115.700 -0.418 0.000 2.747 323 S HA 0.432 4.903 4.470 0.002 0.000 0.300 323 S C 0.531 174.689 174.600 -0.737 0.000 1.121 323 S CA -0.791 56.995 58.200 -0.690 0.000 0.995 323 S CB 1.921 64.293 63.200 -1.380 0.000 1.113 323 S HN -0.042 nan 8.310 nan 0.000 0.547 324 R N 0.954 121.099 120.500 -0.593 0.000 4.071 324 R HA 0.252 4.593 4.340 0.002 0.000 0.220 324 R C -1.334 174.770 176.300 -0.326 0.000 1.614 324 R CA 0.003 55.944 56.100 -0.265 0.000 1.505 324 R CB -0.385 29.976 30.300 0.100 0.000 1.384 324 R HN 0.271 nan 8.270 nan 0.000 0.758 325 F N 1.567 120.904 119.950 -1.022 0.000 2.361 325 F HA 0.424 4.952 4.527 0.002 0.000 0.364 325 F C -0.079 174.956 175.800 -1.275 0.000 1.117 325 F CA -1.514 55.685 58.000 -1.336 0.000 1.071 325 F CB 0.314 38.021 39.000 -2.155 0.000 1.188 325 F HN 0.045 nan 8.300 nan 0.000 0.464 326 F N 0.605 120.591 119.950 0.061 0.000 2.613 326 F HA 0.580 5.108 4.527 0.001 0.000 0.314 326 F C -0.147 175.904 175.800 0.418 0.000 1.075 326 F CA -0.991 57.142 58.000 0.222 0.000 0.945 326 F CB 2.039 41.103 39.000 0.107 0.000 1.310 326 F HN 0.257 nan 8.300 nan 0.000 0.467 327 E N 0.187 120.735 120.200 0.581 0.000 2.336 327 E HA 0.442 4.793 4.350 0.002 0.000 0.267 327 E C -2.079 174.767 176.600 0.410 0.000 0.906 327 E CA -1.085 55.595 56.400 0.466 0.000 0.781 327 E CB 3.256 33.166 29.700 0.350 0.000 1.261 327 E HN 0.548 nan 8.360 nan 0.000 0.436 328 Y N 1.447 121.869 120.300 0.204 0.000 2.332 328 Y HA 0.196 4.747 4.550 0.002 0.000 0.325 328 Y C -0.920 175.072 175.900 0.154 0.000 1.054 328 Y CA -0.857 57.336 58.100 0.155 0.000 1.119 328 Y CB 0.879 39.412 38.460 0.122 0.000 1.168 328 Y HN 0.529 nan 8.280 nan 0.000 0.439 329 K N 2.810 123.003 120.400 -0.344 0.000 3.156 329 K HA -0.165 4.156 4.320 0.002 0.000 0.266 329 K C -0.295 176.329 176.600 0.040 0.000 0.966 329 K CA 1.051 57.186 56.287 -0.253 0.000 0.719 329 K CB -1.448 30.768 32.500 -0.473 0.000 1.333 329 K HN 0.619 nan 8.250 nan 0.000 0.468 330 S N 0.178 115.919 115.700 0.069 0.000 2.579 330 S HA 0.341 4.812 4.470 0.002 0.000 0.275 330 S C -0.011 174.678 174.600 0.149 0.000 1.345 330 S CA -0.239 58.004 58.200 0.072 0.000 1.031 330 S CB 0.236 63.408 63.200 -0.047 0.000 0.892 330 S HN 0.384 nan 8.310 nan 0.000 0.529 331 Y N -1.752 118.517 120.300 -0.052 0.000 2.677 331 Y HA 0.815 5.367 4.550 0.003 0.000 0.334 331 Y C 0.049 175.920 175.900 -0.050 0.000 1.154 331 Y CA -0.776 57.297 58.100 -0.045 0.000 1.070 331 Y CB 0.427 38.869 38.460 -0.030 0.000 1.294 331 Y HN 1.089 nan 8.280 nan 0.000 0.475 332 G N -0.309 108.518 108.800 0.045 0.000 2.712 332 G HA2 0.265 4.226 3.960 0.002 0.000 0.683 332 G HA3 0.265 4.226 3.960 0.002 0.000 0.683 332 G C 0.467 175.339 174.900 -0.046 0.000 1.320 332 G CA -0.007 45.066 45.100 -0.045 0.000 0.847 332 G HN 1.733 nan 8.290 nan 0.000 0.553 333 A N -0.543 122.252 122.820 -0.042 0.000 2.067 333 A HA 0.369 4.690 4.320 0.002 0.000 0.219 333 A C 2.552 180.100 177.584 -0.061 0.000 1.158 333 A CA 2.358 54.375 52.037 -0.033 0.000 0.661 333 A CB -0.479 18.513 19.000 -0.014 0.000 0.801 333 A HN 2.315 nan 8.150 nan 0.000 0.452 334 G N -1.227 107.507 108.800 -0.110 0.000 2.985 334 G HA2 0.375 4.336 3.960 0.002 0.000 0.209 334 G HA3 0.375 4.336 3.960 0.002 0.000 0.209 334 G C 0.544 175.326 174.900 -0.195 0.000 1.165 334 G CA 0.568 45.564 45.100 -0.172 0.000 0.776 334 G HN 0.734 nan 8.290 nan 0.000 0.541 335 A N 1.621 124.354 122.820 -0.145 0.000 2.621 335 A HA 0.596 4.917 4.320 0.002 0.000 0.329 335 A C 0.548 178.096 177.584 -0.061 0.000 1.458 335 A CA -0.189 51.776 52.037 -0.120 0.000 1.052 335 A CB -0.396 18.552 19.000 -0.085 0.000 1.142 335 A HN 0.303 nan 8.150 nan 0.000 0.523 336 T N -0.953 113.564 114.554 -0.061 0.000 2.855 336 T HA 0.630 4.981 4.350 0.002 0.000 0.281 336 T C -0.483 174.221 174.700 0.008 0.000 1.007 336 T CA -0.694 61.395 62.100 -0.018 0.000 1.009 336 T CB 1.530 70.391 68.868 -0.013 0.000 0.983 336 T HN 0.254 nan 8.240 nan 0.000 0.455 337 V N 3.549 123.480 119.914 0.029 0.000 2.370 337 V HA 0.728 4.849 4.120 0.002 0.000 0.283 337 V C 0.297 176.428 176.094 0.062 0.000 1.023 337 V CA -0.399 61.935 62.300 0.056 0.000 0.857 337 V CB 0.627 32.484 31.823 0.057 0.000 0.985 337 V HN 1.291 nan 8.190 nan 0.000 0.443 338 S N 4.022 119.771 115.700 0.083 0.000 2.671 338 S HA 0.468 4.939 4.470 0.002 0.000 0.277 338 S C 0.615 175.276 174.600 0.102 0.000 1.165 338 S CA -0.770 57.479 58.200 0.082 0.000 0.822 338 S CB 1.843 65.087 63.200 0.074 0.000 1.150 338 S HN 0.625 nan 8.310 nan 0.000 0.479 339 K N 0.238 120.692 120.400 0.090 0.000 2.280 339 K HA -0.093 4.228 4.320 0.002 0.000 0.202 339 K C -0.001 176.666 176.600 0.112 0.000 1.047 339 K CA 1.449 57.792 56.287 0.094 0.000 0.942 339 K CB -0.569 31.975 32.500 0.073 0.000 0.739 339 K HN 0.619 nan 8.250 nan 0.000 0.457 340 D N 1.041 121.518 120.400 0.128 0.000 2.339 340 D HA 0.038 4.679 4.640 0.002 0.000 0.217 340 D C -0.014 176.445 176.300 0.264 0.000 1.050 340 D CA 0.232 54.334 54.000 0.170 0.000 0.856 340 D CB 0.328 41.226 40.800 0.163 0.000 0.922 340 D HN 0.193 nan 8.370 nan 0.000 0.518 341 R N 1.041 121.685 120.500 0.239 0.000 2.513 341 R HA 0.299 4.640 4.340 0.002 0.000 0.283 341 R C -0.507 175.960 176.300 0.279 0.000 1.535 341 R CA -0.612 55.685 56.100 0.327 0.000 1.315 341 R CB 1.170 31.608 30.300 0.231 0.000 1.163 341 R HN -0.186 nan 8.270 nan 0.000 0.573 342 R N 1.351 122.007 120.500 0.260 0.000 2.623 342 R HA 0.046 4.387 4.340 0.002 0.000 0.271 342 R C 0.109 176.647 176.300 0.395 0.000 1.043 342 R CA 0.358 56.629 56.100 0.286 0.000 1.083 342 R CB 0.493 30.953 30.300 0.267 0.000 0.974 342 R HN 0.222 nan 8.270 nan 0.000 0.436 343 Q N 2.447 122.453 119.800 0.343 0.000 2.342 343 Q HA 0.345 4.686 4.340 0.002 0.000 0.267 343 Q C -0.442 175.734 176.000 0.293 0.000 1.038 343 Q CA -0.714 55.280 55.803 0.319 0.000 0.832 343 Q CB 2.094 30.968 28.738 0.227 0.000 1.323 343 Q HN 0.448 nan 8.270 nan 0.000 0.448 344 L N 1.533 122.937 121.223 0.300 0.000 2.395 344 L HA 0.299 4.640 4.340 0.002 0.000 0.269 344 L C 1.102 178.121 176.870 0.248 0.000 1.133 344 L CA -0.492 54.456 54.840 0.178 0.000 0.812 344 L CB 0.608 42.718 42.059 0.086 0.000 1.125 344 L HN 0.695 nan 8.230 nan 0.000 0.452 345 T N -2.771 111.859 114.554 0.127 0.000 2.813 345 T HA 0.046 4.397 4.350 0.002 0.000 0.297 345 T C 0.781 175.535 174.700 0.089 0.000 1.036 345 T CA -0.759 61.423 62.100 0.136 0.000 1.044 345 T CB 0.967 69.879 68.868 0.073 0.000 0.993 345 T HN 0.514 nan 8.240 nan 0.000 0.535 346 D N 1.255 121.745 120.400 0.149 0.000 2.116 346 D HA -0.139 4.502 4.640 0.002 0.000 0.193 346 D C 2.336 178.609 176.300 -0.045 0.000 0.998 346 D CA 1.944 55.987 54.000 0.072 0.000 0.836 346 D CB -0.819 40.061 40.800 0.133 0.000 0.951 346 D HN 0.771 nan 8.370 nan 0.000 0.449 347 A N 0.540 123.356 122.820 -0.007 0.000 1.930 347 A HA -0.216 4.105 4.320 0.002 0.000 0.217 347 A C 2.154 179.716 177.584 -0.036 0.000 1.175 347 A CA 1.467 53.493 52.037 -0.018 0.000 0.627 347 A CB -0.586 18.413 19.000 -0.003 0.000 0.815 347 A HN 0.226 nan 8.150 nan 0.000 0.443 348 Q N -0.734 119.045 119.800 -0.035 0.000 2.084 348 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 348 Q C 2.392 178.414 176.000 0.036 0.000 0.978 348 Q CA 1.330 57.125 55.803 -0.013 0.000 0.844 348 Q CB -0.372 28.353 28.738 -0.023 0.000 0.898 348 Q HN 0.687 nan 8.270 nan 0.000 0.426 349 A N 0.932 123.667 122.820 -0.141 0.000 1.972 349 A HA -0.112 4.209 4.320 0.002 0.000 0.219 349 A C 2.211 179.766 177.584 -0.049 0.000 1.169 349 A CA 1.453 53.337 52.037 -0.254 0.000 0.635 349 A CB -0.656 17.641 19.000 -1.172 0.000 0.810 349 A HN 0.400 nan 8.150 nan 0.000 0.446 350 A N -0.442 122.336 122.820 -0.070 0.000 2.178 350 A HA -0.060 4.261 4.320 0.002 0.000 0.218 350 A C 1.595 179.165 177.584 -0.024 0.000 1.157 350 A CA 1.320 53.338 52.037 -0.032 0.000 0.689 350 A CB -0.254 18.726 19.000 -0.033 0.000 0.787 350 A HN 0.443 nan 8.150 nan 0.000 0.465 351 E N -1.301 118.877 120.200 -0.037 0.000 2.502 351 E HA -0.014 4.337 4.350 0.002 0.000 0.194 351 E C -0.301 176.143 176.600 -0.260 0.000 1.062 351 E CA 0.472 56.782 56.400 -0.150 0.000 0.867 351 E CB -0.156 29.394 29.700 -0.250 0.000 0.888 351 E HN 0.845 nan 8.360 nan 0.000 0.510 352 Y N 0.742 121.059 120.300 0.028 0.000 2.720 352 Y HA 0.081 4.632 4.550 0.001 0.000 0.277 352 Y C 0.887 176.748 175.900 -0.064 0.000 1.144 352 Y CA -0.532 57.566 58.100 -0.004 0.000 1.221 352 Y CB 0.141 38.637 38.460 0.059 0.000 1.163 352 Y HN -0.156 nan 8.280 nan 0.000 0.537 353 T N -3.370 111.181 114.554 -0.003 0.000 2.813 353 T HA -0.024 4.327 4.350 0.002 0.000 0.297 353 T C 1.337 175.967 174.700 -0.116 0.000 1.036 353 T CA -0.416 61.662 62.100 -0.036 0.000 1.044 353 T CB 1.339 70.177 68.868 -0.050 0.000 0.993 353 T HN 0.474 nan 8.240 nan 0.000 0.535 354 Q N 0.569 120.291 119.800 -0.129 0.000 2.096 354 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 354 Q C 2.422 178.265 176.000 -0.261 0.000 0.982 354 Q CA 1.998 57.657 55.803 -0.239 0.000 0.850 354 Q CB -0.542 28.006 28.738 -0.317 0.000 0.901 354 Q HN 0.860 nan 8.270 nan 0.000 0.422 355 S N -0.155 115.425 115.700 -0.200 0.000 2.370 355 S HA -0.179 4.292 4.470 0.002 0.000 0.226 355 S C 1.779 176.290 174.600 -0.149 0.000 1.033 355 S CA 1.510 59.610 58.200 -0.167 0.000 1.011 355 S CB -0.079 63.049 63.200 -0.119 0.000 0.852 355 S HN 0.357 nan 8.310 nan 0.000 0.457 356 K N 0.222 120.526 120.400 -0.161 0.000 2.062 356 K HA 0.030 4.351 4.320 0.002 0.000 0.205 356 K C 2.161 178.574 176.600 -0.312 0.000 1.051 356 K CA 1.291 57.486 56.287 -0.154 0.000 0.941 356 K CB -0.477 31.954 32.500 -0.115 0.000 0.719 356 K HN 0.309 nan 8.250 nan 0.000 0.440 357 V N 1.940 121.532 119.914 -0.536 0.000 2.358 357 V HA -0.174 3.947 4.120 0.002 0.000 0.246 357 V C 2.145 178.076 176.094 -0.273 0.000 1.047 357 V CA 1.484 63.326 62.300 -0.763 0.000 1.035 357 V CB -0.313 31.166 31.823 -0.574 0.000 0.658 357 V HN 0.245 nan 8.190 nan 0.000 0.452 358 L N -0.760 120.353 121.223 -0.184 0.000 2.509 358 L HA 0.346 4.687 4.340 0.002 0.000 0.222 358 L C 1.676 178.565 176.870 0.031 0.000 1.123 358 L CA 0.679 55.498 54.840 -0.036 0.000 0.856 358 L CB -0.715 41.240 42.059 -0.172 0.000 0.985 358 L HN 0.544 nan 8.230 nan 0.000 0.456 359 G N 2.268 111.051 108.800 -0.028 0.000 2.561 359 G HA2 -0.456 3.505 3.960 0.002 0.000 0.289 359 G HA3 -0.456 3.505 3.960 0.002 0.000 0.289 359 G C 0.416 175.319 174.900 0.005 0.000 1.169 359 G CA 0.601 45.705 45.100 0.007 0.000 0.980 359 G HN 0.534 nan 8.290 nan 0.000 0.550 360 D N -0.477 119.950 120.400 0.044 0.000 2.363 360 D HA 0.170 4.811 4.640 0.002 0.000 0.226 360 D C 0.809 177.168 176.300 0.099 0.000 1.020 360 D CA 0.738 54.763 54.000 0.043 0.000 0.892 360 D CB -0.032 40.791 40.800 0.039 0.000 0.900 360 D HN 0.507 nan 8.370 nan 0.000 0.531 361 W N 1.870 123.111 121.300 -0.097 0.000 2.332 361 W HA 0.471 5.132 4.660 0.002 0.000 0.306 361 W C -0.882 175.534 176.519 -0.170 0.000 1.149 361 W CA -1.009 56.266 57.345 -0.116 0.000 1.271 361 W CB 0.934 30.329 29.460 -0.108 0.000 1.243 361 W HN -0.309 nan 8.180 nan 0.000 0.459 362 T N 9.470 123.780 114.554 -0.406 0.000 2.781 362 T HA 0.260 4.611 4.350 0.002 0.000 0.305 362 T C -2.418 171.738 174.700 -0.905 0.000 1.001 362 T CA -1.247 60.474 62.100 -0.631 0.000 0.950 362 T CB 0.781 69.461 68.868 -0.312 0.000 0.955 362 T HN 0.140 nan 8.240 nan 0.000 0.471 363 P HA 0.195 nan 4.420 nan 0.000 0.263 363 P C -0.208 176.732 177.300 -0.600 0.000 1.195 363 P CA -0.062 62.282 63.100 -1.260 0.000 0.762 363 P CB 0.282 30.881 31.700 -1.836 0.000 0.799 364 T N 0.992 115.476 114.554 -0.118 0.000 2.909 364 T HA 0.651 5.002 4.350 0.002 0.000 0.299 364 T C -0.567 174.271 174.700 0.230 0.000 1.073 364 T CA -0.936 61.205 62.100 0.069 0.000 0.999 364 T CB 0.778 69.648 68.868 0.003 0.000 1.098 364 T HN 0.039 nan 8.240 nan 0.000 0.477 365 L N 2.254 123.575 121.223 0.163 0.000 2.360 365 L HA 0.579 4.920 4.340 0.002 0.000 0.271 365 L C -1.602 175.202 176.870 -0.110 0.000 1.057 365 L CA -2.089 52.760 54.840 0.015 0.000 0.803 365 L CB 0.549 42.596 42.059 -0.019 0.000 1.207 365 L HN 0.597 nan 8.230 nan 0.000 0.445 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.936 63.100 -0.274 0.000 0.800 366 P CB 0.000 31.473 31.700 -0.378 0.000 0.726