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 2h56_1_B DATA FIRST_RESID 2 DATA SEQUENCE RYFSTDSPEV KTIVAQDSRL FQFIEIAGEV QLPTKPNPFQ SLVSSIVEQQ DATA SEQUENCE LSIKAASAIY GRVEQLVGGA LEKPEQLYRV SDEALRQAGV SKRKIEYIRH DATA SEQUENCE VCEHVESGRL DFTELEGAEA TTVIEKLTAI KGIGQWTAEX FXXFSLGRLD DATA SEQUENCE VLSVGDVGLQ RGAKWLYGNG EGDGKKLLIY HGKAWAPYET VACLYLWKAA DATA SEQUENCE GTFAEEYRSL EELLHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.916 176.300 -0.640 0.000 0.893 2 R CA 0.000 55.879 56.100 -0.369 0.000 0.921 2 R CB 0.000 30.110 30.300 -0.317 0.000 0.687 3 Y N 2.980 123.010 120.300 -0.451 0.000 2.519 3 Y HA 0.644 5.195 4.550 0.001 0.000 0.324 3 Y C -0.331 175.142 175.900 -0.710 0.000 1.214 3 Y CA -0.511 57.353 58.100 -0.394 0.000 1.260 3 Y CB 1.325 39.664 38.460 -0.200 0.000 1.311 3 Y HN 0.405 nan 8.280 nan 0.000 0.505 4 F N 0.489 120.517 119.950 0.131 0.000 3.034 4 F HA 0.471 4.999 4.527 0.001 0.000 0.371 4 F C 0.376 176.234 175.800 0.097 0.000 1.233 4 F CA -0.881 57.161 58.000 0.070 0.000 1.134 4 F CB 0.534 39.554 39.000 0.034 0.000 1.495 4 F HN 0.603 nan 8.300 nan 0.000 0.563 5 S N 0.132 115.955 115.700 0.205 0.000 2.624 5 S HA 0.407 4.878 4.470 0.001 0.000 0.263 5 S C 1.430 176.109 174.600 0.130 0.000 1.287 5 S CA 0.182 58.462 58.200 0.135 0.000 0.990 5 S CB 0.280 63.516 63.200 0.060 0.000 0.950 5 S HN 0.670 nan 8.310 nan 0.000 0.561 6 T N -3.255 111.333 114.554 0.056 0.000 3.118 6 T HA 0.219 4.570 4.350 0.001 0.000 0.260 6 T C 1.074 175.788 174.700 0.023 0.000 1.139 6 T CA 1.411 63.508 62.100 -0.004 0.000 1.085 6 T CB -0.971 67.828 68.868 -0.115 0.000 0.934 6 T HN 0.691 nan 8.240 nan 0.000 0.518 7 D N 1.257 121.679 120.400 0.036 0.000 2.355 7 D HA 0.195 4.836 4.640 0.001 0.000 0.218 7 D C 1.308 177.640 176.300 0.054 0.000 1.004 7 D CA 0.497 54.522 54.000 0.042 0.000 0.880 7 D CB -0.367 40.450 40.800 0.027 0.000 0.911 7 D HN 0.721 nan 8.370 nan 0.000 0.528 8 S N 0.364 116.111 115.700 0.078 0.000 2.564 8 S HA 0.282 4.753 4.470 0.001 0.000 0.278 8 S C -1.414 173.228 174.600 0.069 0.000 1.333 8 S CA -0.613 57.643 58.200 0.093 0.000 1.048 8 S CB 1.854 65.170 63.200 0.193 0.000 0.900 8 S HN 0.088 nan 8.310 nan 0.000 0.505 9 P HA -0.066 nan 4.420 nan 0.000 0.220 9 P C 0.745 178.046 177.300 0.001 0.000 1.148 9 P CA 1.069 64.193 63.100 0.040 0.000 0.803 9 P CB 0.072 31.797 31.700 0.043 0.000 0.782 10 E N -0.200 119.922 120.200 -0.129 0.000 2.072 10 E HA -0.087 4.264 4.350 0.001 0.000 0.191 10 E C 2.141 178.672 176.600 -0.115 0.000 0.985 10 E CA 0.885 57.044 56.400 -0.401 0.000 0.801 10 E CB -1.063 28.227 29.700 -0.683 0.000 0.750 10 E HN 0.028 nan 8.360 nan 0.000 0.452 11 V N 1.160 121.050 119.914 -0.040 0.000 2.379 11 V HA -0.231 3.889 4.120 0.001 0.000 0.245 11 V C 1.960 178.081 176.094 0.044 0.000 1.044 11 V CA 1.631 63.925 62.300 -0.011 0.000 1.036 11 V CB -0.388 31.442 31.823 0.012 0.000 0.664 11 V HN 0.185 nan 8.190 nan 0.000 0.453 12 K N -0.194 120.249 120.400 0.071 0.000 2.160 12 K HA -0.186 4.134 4.320 0.001 0.000 0.206 12 K C 2.214 178.882 176.600 0.114 0.000 1.047 12 K CA 1.932 58.281 56.287 0.102 0.000 0.930 12 K CB -0.386 32.168 32.500 0.090 0.000 0.720 12 K HN 0.466 nan 8.250 nan 0.000 0.450 13 T N 1.807 116.443 114.554 0.137 0.000 2.770 13 T HA -0.075 4.276 4.350 0.001 0.000 0.263 13 T C 1.869 176.676 174.700 0.179 0.000 1.039 13 T CA 1.395 63.603 62.100 0.179 0.000 1.142 13 T CB -0.187 68.867 68.868 0.310 0.000 0.868 13 T HN 0.380 nan 8.240 nan 0.000 0.435 14 I N 0.987 121.663 120.570 0.177 0.000 2.676 14 I HA 0.006 4.177 4.170 0.001 0.000 0.259 14 I C 2.101 178.336 176.117 0.196 0.000 1.194 14 I CA 0.827 62.242 61.300 0.191 0.000 1.473 14 I CB -0.596 37.426 38.000 0.038 0.000 1.096 14 I HN 0.127 nan 8.210 nan 0.000 0.443 15 V N -1.668 118.337 119.914 0.152 0.000 3.647 15 V HA 0.419 4.539 4.120 0.001 0.000 0.279 15 V C 2.641 178.818 176.094 0.138 0.000 1.314 15 V CA 0.549 62.961 62.300 0.187 0.000 1.125 15 V CB -0.470 31.526 31.823 0.289 0.000 0.907 15 V HN 0.308 nan 8.190 nan 0.000 0.434 16 A N 0.982 123.868 122.820 0.109 0.000 1.892 16 A HA -0.219 4.102 4.320 0.001 0.000 0.218 16 A C 1.888 179.493 177.584 0.035 0.000 1.188 16 A CA 2.327 54.395 52.037 0.050 0.000 0.631 16 A CB -0.439 18.593 19.000 0.054 0.000 0.822 16 A HN 0.644 nan 8.150 nan 0.000 0.447 17 Q N -0.554 119.287 119.800 0.068 0.000 2.241 17 Q HA 0.311 4.652 4.340 0.001 0.000 0.296 17 Q C -1.072 174.994 176.000 0.110 0.000 0.889 17 Q CA 0.088 55.923 55.803 0.054 0.000 1.089 17 Q CB 0.761 29.509 28.738 0.017 0.000 1.195 17 Q HN 0.445 nan 8.270 nan 0.000 0.451 18 D N -1.217 119.279 120.400 0.161 0.000 2.411 18 D HA 0.186 4.827 4.640 0.001 0.000 0.239 18 D C 0.076 176.507 176.300 0.217 0.000 1.307 18 D CA -0.007 54.140 54.000 0.245 0.000 0.930 18 D CB 0.804 41.851 40.800 0.412 0.000 1.395 18 D HN -0.097 nan 8.370 nan 0.000 0.536 19 S N 1.422 117.214 115.700 0.154 0.000 2.370 19 S HA -0.164 4.307 4.470 0.001 0.000 0.226 19 S C 1.863 176.573 174.600 0.183 0.000 1.033 19 S CA 1.070 59.353 58.200 0.139 0.000 1.011 19 S CB 0.213 63.459 63.200 0.078 0.000 0.852 19 S HN 0.480 nan 8.310 nan 0.000 0.457 20 R N 0.262 120.848 120.500 0.142 0.000 2.073 20 R HA -0.023 4.318 4.340 0.001 0.000 0.234 20 R C 2.295 178.612 176.300 0.027 0.000 1.134 20 R CA 1.131 57.254 56.100 0.039 0.000 0.952 20 R CB -0.530 29.736 30.300 -0.057 0.000 0.850 20 R HN 0.253 nan 8.270 nan 0.000 0.433 21 L N 0.308 121.588 121.223 0.094 0.000 2.083 21 L HA -0.148 4.193 4.340 0.001 0.000 0.209 21 L C 1.900 178.792 176.870 0.036 0.000 1.083 21 L CA 1.552 56.427 54.840 0.059 0.000 0.752 21 L CB -0.567 41.556 42.059 0.107 0.000 0.899 21 L HN 0.067 nan 8.230 nan 0.000 0.433 22 F N 0.130 120.060 119.950 -0.033 0.000 2.075 22 F HA -0.273 4.254 4.527 0.001 0.000 0.297 22 F C 2.485 178.238 175.800 -0.077 0.000 1.113 22 F CA 2.039 60.000 58.000 -0.066 0.000 1.218 22 F CB -0.332 38.652 39.000 -0.027 0.000 0.984 22 F HN 0.201 nan 8.300 nan 0.000 0.472 23 Q N -0.876 118.976 119.800 0.087 0.000 2.096 23 Q HA -0.240 4.101 4.340 0.001 0.000 0.204 23 Q C 2.222 178.142 176.000 -0.133 0.000 0.982 23 Q CA 2.077 57.861 55.803 -0.032 0.000 0.850 23 Q CB -0.642 28.126 28.738 0.051 0.000 0.901 23 Q HN 0.575 nan 8.270 nan 0.000 0.422 24 F N 1.126 120.941 119.950 -0.224 0.000 2.163 24 F HA -0.125 4.403 4.527 0.001 0.000 0.297 24 F C 1.881 177.486 175.800 -0.326 0.000 1.094 24 F CA 0.940 58.787 58.000 -0.256 0.000 1.290 24 F CB -0.137 38.735 39.000 -0.214 0.000 1.017 24 F HN -0.072 nan 8.300 nan 0.000 0.483 25 I N 0.354 120.596 120.570 -0.546 0.000 2.099 25 I HA -0.328 3.843 4.170 0.001 0.000 0.239 25 I C 2.436 178.225 176.117 -0.547 0.000 1.066 25 I CA 1.825 62.680 61.300 -0.742 0.000 1.324 25 I CB -0.947 36.546 38.000 -0.845 0.000 1.037 25 I HN 0.038 nan 8.210 nan 0.000 0.401 26 E N 0.599 120.458 120.200 -0.569 0.000 2.187 26 E HA -0.237 4.114 4.350 0.001 0.000 0.199 26 E C 1.915 178.337 176.600 -0.298 0.000 1.004 26 E CA 1.464 57.593 56.400 -0.451 0.000 0.813 26 E CB -0.530 28.846 29.700 -0.541 0.000 0.736 26 E HN 0.556 nan 8.360 nan 0.000 0.468 27 I N -0.281 120.097 120.570 -0.320 0.000 2.339 27 I HA -0.049 4.122 4.170 0.001 0.000 0.245 27 I C 2.646 178.639 176.117 -0.206 0.000 1.096 27 I CA 1.046 62.213 61.300 -0.222 0.000 1.408 27 I CB -0.319 37.565 38.000 -0.193 0.000 1.092 27 I HN 0.258 nan 8.210 nan 0.000 0.423 28 A N 0.358 122.923 122.820 -0.425 0.000 2.119 28 A HA 0.303 4.624 4.320 0.001 0.000 0.216 28 A C 1.492 179.046 177.584 -0.050 0.000 1.152 28 A CA 1.072 52.944 52.037 -0.276 0.000 0.708 28 A CB -0.667 17.845 19.000 -0.813 0.000 0.805 28 A HN 0.559 nan 8.150 nan 0.000 0.460 29 G N 0.088 108.855 108.800 -0.056 0.000 2.488 29 G HA2 -0.216 3.745 3.960 0.001 0.000 0.237 29 G HA3 -0.216 3.745 3.960 0.001 0.000 0.237 29 G C -0.095 174.883 174.900 0.130 0.000 1.209 29 G CA 0.030 45.143 45.100 0.021 0.000 0.929 29 G HN 1.181 nan 8.290 nan 0.000 0.578 30 E N -0.353 119.910 120.200 0.104 0.000 2.318 30 E HA 0.615 4.966 4.350 0.001 0.000 0.265 30 E C 0.444 177.079 176.600 0.058 0.000 1.069 30 E CA -0.442 56.041 56.400 0.138 0.000 0.893 30 E CB 1.831 31.610 29.700 0.132 0.000 1.076 30 E HN 1.577 nan 8.360 nan 0.000 0.414 31 V N -0.912 119.017 119.914 0.025 0.000 3.126 31 V HA 0.608 4.729 4.120 0.001 0.000 0.314 31 V C -0.850 175.276 176.094 0.053 0.000 1.138 31 V CA -0.985 61.263 62.300 -0.087 0.000 1.034 31 V CB 1.373 32.942 31.823 -0.423 0.000 1.075 31 V HN 0.987 nan 8.190 nan 0.000 0.442 32 Q N 1.397 121.190 119.800 -0.012 0.000 2.462 32 Q HA 0.802 5.143 4.340 0.001 0.000 0.285 32 Q C -1.987 173.982 176.000 -0.052 0.000 1.035 32 Q CA -0.963 54.750 55.803 -0.150 0.000 0.799 32 Q CB 2.744 31.257 28.738 -0.375 0.000 1.452 32 Q HN 0.776 nan 8.270 nan 0.000 0.404 33 L N 2.192 123.351 121.223 -0.107 0.000 2.446 33 L HA 0.564 4.905 4.340 0.001 0.000 0.268 33 L C -2.742 174.098 176.870 -0.050 0.000 0.975 33 L CA -1.440 53.405 54.840 0.009 0.000 0.848 33 L CB 1.806 43.903 42.059 0.064 0.000 1.225 33 L HN 0.604 nan 8.230 nan 0.000 0.410 34 P HA 0.308 nan 4.420 nan 0.000 0.278 34 P C -0.859 176.454 177.300 0.022 0.000 1.238 34 P CA -0.181 62.915 63.100 -0.008 0.000 0.794 34 P CB 1.193 32.889 31.700 -0.006 0.000 0.955 35 T N 1.011 115.545 114.554 -0.033 0.000 2.794 35 T HA 0.209 4.560 4.350 0.001 0.000 0.280 35 T C -0.225 174.443 174.700 -0.052 0.000 0.987 35 T CA -0.415 61.656 62.100 -0.048 0.000 0.993 35 T CB 0.844 69.670 68.868 -0.070 0.000 0.939 35 T HN 0.271 nan 8.240 nan 0.000 0.449 36 K N 4.305 124.665 120.400 -0.066 0.000 2.322 36 K HA 0.208 4.529 4.320 0.001 0.000 0.283 36 K C -1.703 174.857 176.600 -0.067 0.000 1.042 36 K CA -1.435 54.812 56.287 -0.067 0.000 0.958 36 K CB 0.601 33.057 32.500 -0.075 0.000 0.984 36 K HN 0.448 nan 8.250 nan 0.000 0.473 37 P HA -0.179 nan 4.420 nan 0.000 0.214 37 P C -0.051 177.229 177.300 -0.033 0.000 1.172 37 P CA 1.402 64.484 63.100 -0.029 0.000 0.925 37 P CB 0.068 31.764 31.700 -0.008 0.000 0.793 38 N N -2.105 116.582 118.700 -0.021 0.000 2.354 38 N HA 0.123 4.864 4.740 0.001 0.000 0.287 38 N C -2.046 173.436 175.510 -0.047 0.000 1.016 38 N CA -2.299 50.746 53.050 -0.008 0.000 0.871 38 N CB 1.729 40.257 38.487 0.068 0.000 1.299 38 N HN -0.182 nan 8.380 nan 0.000 0.482 39 P HA -0.117 nan 4.420 nan 0.000 0.216 39 P C 1.442 178.680 177.300 -0.103 0.000 1.153 39 P CA 0.880 63.809 63.100 -0.285 0.000 0.848 39 P CB 0.029 31.103 31.700 -1.043 0.000 0.787 40 F N 1.487 121.360 119.950 -0.129 0.000 2.095 40 F HA -0.184 4.344 4.527 0.001 0.000 0.298 40 F C 2.624 178.491 175.800 0.112 0.000 1.104 40 F CA 1.714 59.791 58.000 0.128 0.000 1.232 40 F CB -0.967 38.164 39.000 0.218 0.000 0.987 40 F HN -0.138 nan 8.300 nan 0.000 0.475 41 Q N 0.431 120.244 119.800 0.022 0.000 2.061 41 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 41 Q C 2.396 178.344 176.000 -0.086 0.000 0.984 41 Q CA 2.619 58.410 55.803 -0.019 0.000 0.846 41 Q CB -0.496 28.308 28.738 0.109 0.000 0.902 41 Q HN 0.576 nan 8.270 nan 0.000 0.421 42 S N 0.087 115.764 115.700 -0.038 0.000 2.383 42 S HA -0.138 4.333 4.470 0.001 0.000 0.227 42 S C 2.046 176.642 174.600 -0.006 0.000 1.026 42 S CA 0.913 59.103 58.200 -0.017 0.000 0.981 42 S CB -0.456 62.772 63.200 0.046 0.000 0.818 42 S HN 0.348 nan 8.310 nan 0.000 0.472 43 L N 1.850 123.056 121.223 -0.027 0.000 2.012 43 L HA 0.004 4.345 4.340 0.001 0.000 0.210 43 L C 2.633 179.397 176.870 -0.177 0.000 1.073 43 L CA 1.538 56.274 54.840 -0.174 0.000 0.748 43 L CB -0.937 40.971 42.059 -0.251 0.000 0.891 43 L HN 0.290 nan 8.230 nan 0.000 0.431 44 V N -0.729 119.029 119.914 -0.261 0.000 2.427 44 V HA -0.208 3.913 4.120 0.001 0.000 0.248 44 V C 2.592 178.671 176.094 -0.025 0.000 1.051 44 V CA 1.524 63.725 62.300 -0.166 0.000 1.048 44 V CB -0.782 30.889 31.823 -0.252 0.000 0.666 44 V HN 0.702 nan 8.190 nan 0.000 0.456 45 S N -0.144 115.505 115.700 -0.085 0.000 2.447 45 S HA -0.141 4.330 4.470 0.001 0.000 0.233 45 S C 1.982 176.517 174.600 -0.108 0.000 1.006 45 S CA 1.360 59.441 58.200 -0.198 0.000 0.957 45 S CB -0.357 62.504 63.200 -0.566 0.000 0.773 45 S HN 0.545 nan 8.310 nan 0.000 0.507 46 S N 2.434 118.096 115.700 -0.062 0.000 2.355 46 S HA 0.083 4.554 4.470 0.001 0.000 0.222 46 S C 1.768 176.392 174.600 0.040 0.000 1.031 46 S CA 1.275 59.471 58.200 -0.006 0.000 0.993 46 S CB -0.577 62.624 63.200 0.002 0.000 0.859 46 S HN 0.500 nan 8.310 nan 0.000 0.453 47 I N 1.535 122.131 120.570 0.044 0.000 2.163 47 I HA -0.170 4.001 4.170 0.001 0.000 0.243 47 I C 2.214 178.396 176.117 0.108 0.000 1.085 47 I CA 0.950 62.316 61.300 0.111 0.000 1.347 47 I CB -0.521 37.564 38.000 0.142 0.000 1.044 47 I HN 0.125 nan 8.210 nan 0.000 0.408 48 V N 0.454 120.421 119.914 0.088 0.000 2.407 48 V HA -0.282 3.839 4.120 0.001 0.000 0.248 48 V C 2.305 178.439 176.094 0.067 0.000 1.055 48 V CA 1.897 64.255 62.300 0.096 0.000 1.049 48 V CB -0.674 31.249 31.823 0.167 0.000 0.662 48 V HN 0.449 nan 8.190 nan 0.000 0.455 49 E N -0.416 119.809 120.200 0.042 0.000 2.150 49 E HA -0.140 4.211 4.350 0.001 0.000 0.193 49 E C 0.977 177.608 176.600 0.052 0.000 0.985 49 E CA 0.138 56.557 56.400 0.032 0.000 0.814 49 E CB -0.064 29.644 29.700 0.014 0.000 0.752 49 E HN 0.675 nan 8.360 nan 0.000 0.466 50 Q N 0.888 120.734 119.800 0.078 0.000 2.304 50 Q HA -0.146 4.195 4.340 0.001 0.000 0.315 50 Q C -0.343 175.690 176.000 0.054 0.000 1.075 50 Q CA 0.531 56.384 55.803 0.083 0.000 0.988 50 Q CB 0.205 29.015 28.738 0.119 0.000 1.146 50 Q HN 0.175 nan 8.270 nan 0.000 0.383 51 Q N -0.128 119.691 119.800 0.033 0.000 2.461 51 Q HA -0.243 4.098 4.340 0.001 0.000 0.273 51 Q C -0.968 175.039 176.000 0.013 0.000 1.163 51 Q CA 0.520 56.332 55.803 0.015 0.000 0.929 51 Q CB -1.559 27.191 28.738 0.019 0.000 1.334 51 Q HN 0.487 nan 8.270 nan 0.000 0.499 52 L N -0.628 120.603 121.223 0.013 0.000 2.393 52 L HA 0.541 4.882 4.340 0.001 0.000 0.260 52 L C 0.686 177.557 176.870 0.002 0.000 1.002 52 L CA -0.969 53.877 54.840 0.009 0.000 0.818 52 L CB 1.862 43.931 42.059 0.016 0.000 1.369 52 L HN 0.149 nan 8.230 nan 0.000 0.412 53 S N -0.028 115.671 115.700 -0.002 0.000 2.572 53 S HA 0.067 4.538 4.470 0.001 0.000 0.267 53 S C 1.452 176.047 174.600 -0.009 0.000 1.361 53 S CA -0.220 57.976 58.200 -0.008 0.000 1.009 53 S CB 0.881 64.076 63.200 -0.007 0.000 0.888 53 S HN 0.541 nan 8.310 nan 0.000 0.553 54 I N -1.149 119.410 120.570 -0.018 0.000 2.226 54 I HA -0.056 4.115 4.170 0.001 0.000 0.245 54 I C 2.566 178.676 176.117 -0.013 0.000 1.100 54 I CA 1.650 62.936 61.300 -0.023 0.000 1.374 54 I CB -2.351 35.627 38.000 -0.037 0.000 1.057 54 I HN 0.831 nan 8.210 nan 0.000 0.413 55 K N 1.016 121.411 120.400 -0.010 0.000 2.063 55 K HA -0.085 4.236 4.320 0.001 0.000 0.208 55 K C 2.518 179.121 176.600 0.006 0.000 1.048 55 K CA 1.846 58.132 56.287 -0.003 0.000 0.928 55 K CB -1.383 31.114 32.500 -0.004 0.000 0.713 55 K HN 0.932 nan 8.250 nan 0.000 0.442 56 A N 0.487 123.311 122.820 0.006 0.000 1.845 56 A HA 0.104 4.425 4.320 0.001 0.000 0.215 56 A C 2.579 180.178 177.584 0.025 0.000 1.195 56 A CA 2.165 54.210 52.037 0.013 0.000 0.616 56 A CB -1.366 17.640 19.000 0.010 0.000 0.832 56 A HN 0.725 nan 8.150 nan 0.000 0.443 57 A N 0.117 122.951 122.820 0.024 0.000 1.978 57 A HA -0.095 4.226 4.320 0.001 0.000 0.220 57 A C 2.397 180.021 177.584 0.066 0.000 1.170 57 A CA 2.364 54.425 52.037 0.039 0.000 0.636 57 A CB -0.846 18.165 19.000 0.018 0.000 0.810 57 A HN 0.812 nan 8.150 nan 0.000 0.448 58 S N 0.014 115.743 115.700 0.047 0.000 2.436 58 S HA 0.219 4.690 4.470 0.001 0.000 0.228 58 S C 2.085 176.736 174.600 0.084 0.000 1.014 58 S CA 0.830 59.073 58.200 0.073 0.000 0.950 58 S CB -0.470 62.749 63.200 0.033 0.000 0.784 58 S HN 0.777 nan 8.310 nan 0.000 0.504 59 A N 2.344 125.196 122.820 0.053 0.000 1.877 59 A HA 0.040 4.361 4.320 0.001 0.000 0.216 59 A C 2.147 179.758 177.584 0.046 0.000 1.186 59 A CA 1.380 53.441 52.037 0.040 0.000 0.620 59 A CB -0.809 18.206 19.000 0.024 0.000 0.822 59 A HN 0.508 nan 8.150 nan 0.000 0.443 60 I N -2.404 118.201 120.570 0.058 0.000 2.133 60 I HA -0.248 3.923 4.170 0.001 0.000 0.238 60 I C 2.470 178.625 176.117 0.064 0.000 1.074 60 I CA 1.812 63.144 61.300 0.053 0.000 1.342 60 I CB -0.525 37.511 38.000 0.059 0.000 1.053 60 I HN 0.479 nan 8.210 nan 0.000 0.404 61 Y N 1.869 122.169 120.300 -0.000 0.000 2.165 61 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 61 Y C 2.420 178.322 175.900 0.003 0.000 1.155 61 Y CA 1.617 59.717 58.100 0.001 0.000 1.164 61 Y CB -0.793 37.665 38.460 -0.004 0.000 0.978 61 Y HN 0.126 nan 8.280 nan 0.000 0.513 62 G N -0.296 108.553 108.800 0.082 0.000 2.476 62 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 62 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 62 G C 1.757 176.617 174.900 -0.067 0.000 1.164 62 G CA 1.172 46.277 45.100 0.009 0.000 0.768 62 G HN 0.320 nan 8.290 nan 0.000 0.560 63 R N -0.499 119.970 120.500 -0.052 0.000 2.096 63 R HA 0.042 4.383 4.340 0.001 0.000 0.235 63 R C 2.765 179.006 176.300 -0.099 0.000 1.127 63 R CA 0.897 56.964 56.100 -0.055 0.000 0.968 63 R CB -0.547 29.735 30.300 -0.029 0.000 0.861 63 R HN 0.289 nan 8.270 nan 0.000 0.440 64 V N 0.946 120.761 119.914 -0.166 0.000 2.295 64 V HA -0.251 3.870 4.120 0.001 0.000 0.246 64 V C 1.880 177.835 176.094 -0.232 0.000 1.049 64 V CA 1.924 64.096 62.300 -0.212 0.000 1.024 64 V CB -0.392 31.254 31.823 -0.295 0.000 0.648 64 V HN 0.392 nan 8.190 nan 0.000 0.447 65 E N -0.451 119.556 120.200 -0.322 0.000 2.160 65 E HA -0.256 4.095 4.350 0.001 0.000 0.195 65 E C 2.343 178.888 176.600 -0.092 0.000 0.991 65 E CA 1.132 57.411 56.400 -0.201 0.000 0.810 65 E CB -0.127 29.471 29.700 -0.170 0.000 0.742 65 E HN 0.681 nan 8.360 nan 0.000 0.466 66 Q N 0.319 120.072 119.800 -0.079 0.000 2.084 66 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 66 Q C 2.431 178.410 176.000 -0.036 0.000 0.978 66 Q CA 0.983 56.760 55.803 -0.043 0.000 0.844 66 Q CB -0.159 28.558 28.738 -0.035 0.000 0.898 66 Q HN 0.365 nan 8.270 nan 0.000 0.426 67 L N 0.589 121.785 121.223 -0.045 0.000 2.083 67 L HA -0.147 4.194 4.340 0.001 0.000 0.209 67 L C 2.419 179.280 176.870 -0.015 0.000 1.083 67 L CA 0.997 55.820 54.840 -0.028 0.000 0.752 67 L CB -0.558 41.482 42.059 -0.031 0.000 0.899 67 L HN 0.196 nan 8.230 nan 0.000 0.433 68 V N -3.205 116.697 119.914 -0.019 0.000 3.406 68 V HA 0.355 4.476 4.120 0.001 0.000 0.263 68 V C 1.235 177.333 176.094 0.006 0.000 1.172 68 V CA 0.430 62.733 62.300 0.004 0.000 1.140 68 V CB -0.461 31.372 31.823 0.017 0.000 0.784 68 V HN 0.495 nan 8.190 nan 0.000 0.467 69 G N -0.668 108.130 108.800 -0.004 0.000 2.289 69 G HA2 0.341 4.301 3.960 0.001 0.000 0.280 69 G HA3 0.341 4.301 3.960 0.001 0.000 0.280 69 G C 0.684 175.589 174.900 0.008 0.000 1.089 69 G CA 0.164 45.265 45.100 0.001 0.000 0.939 69 G HN 2.197 nan 8.290 nan 0.000 0.499 70 G N -1.402 107.401 108.800 0.005 0.000 2.320 70 G HA2 0.618 4.579 3.960 0.001 0.000 0.274 70 G HA3 0.618 4.579 3.960 0.001 0.000 0.274 70 G C 0.214 175.130 174.900 0.027 0.000 1.324 70 G CA 0.755 45.866 45.100 0.017 0.000 0.957 70 G HN 2.115 nan 8.290 nan 0.000 0.481 71 A N -0.637 122.213 122.820 0.049 0.000 2.540 71 A HA 0.496 4.817 4.320 0.001 0.000 0.239 71 A C 0.384 178.026 177.584 0.098 0.000 1.061 71 A CA 0.317 52.403 52.037 0.082 0.000 0.758 71 A CB 0.522 19.573 19.000 0.086 0.000 0.991 71 A HN 1.959 nan 8.150 nan 0.000 0.502 72 L N 2.790 124.095 121.223 0.137 0.000 2.342 72 L HA 0.539 4.879 4.340 0.001 0.000 0.285 72 L C 0.925 177.958 176.870 0.270 0.000 1.095 72 L CA 1.439 56.396 54.840 0.195 0.000 0.843 72 L CB 0.086 42.267 42.059 0.205 0.000 1.201 72 L HN 0.913 nan 8.230 nan 0.000 0.445 73 E N 3.410 123.752 120.200 0.238 0.000 2.413 73 E HA 0.455 4.806 4.350 0.001 0.000 0.203 73 E C 0.636 177.363 176.600 0.211 0.000 0.957 73 E CA 0.786 57.322 56.400 0.228 0.000 0.950 73 E CB 0.049 29.821 29.700 0.121 0.000 0.957 73 E HN 0.642 nan 8.360 nan 0.000 0.497 74 K N 0.716 121.161 120.400 0.074 0.000 2.543 74 K HA 0.564 4.885 4.320 0.001 0.000 0.255 74 K C -2.697 173.630 176.600 -0.455 0.000 0.934 74 K CA -0.857 55.266 56.287 -0.274 0.000 0.810 74 K CB 1.373 33.808 32.500 -0.109 0.000 1.315 74 K HN -0.086 nan 8.250 nan 0.000 0.433 75 P HA -0.213 nan 4.420 nan 0.000 0.217 75 P C 0.525 177.776 177.300 -0.082 0.000 1.148 75 P CA 1.426 64.259 63.100 -0.444 0.000 0.828 75 P CB 0.356 31.832 31.700 -0.374 0.000 0.783 76 E N -0.200 119.938 120.200 -0.103 0.000 2.268 76 E HA -0.143 4.208 4.350 0.001 0.000 0.195 76 E C 2.093 178.723 176.600 0.050 0.000 0.995 76 E CA 0.817 57.194 56.400 -0.038 0.000 0.836 76 E CB -0.786 28.854 29.700 -0.099 0.000 0.763 76 E HN 0.446 nan 8.360 nan 0.000 0.491 77 Q N -0.263 119.564 119.800 0.045 0.000 2.291 77 Q HA -0.020 4.321 4.340 0.001 0.000 0.205 77 Q C 1.589 177.656 176.000 0.110 0.000 0.970 77 Q CA 0.697 56.546 55.803 0.077 0.000 0.876 77 Q CB 0.060 28.848 28.738 0.083 0.000 0.935 77 Q HN 0.335 nan 8.270 nan 0.000 0.455 78 L N -1.253 120.058 121.223 0.147 0.000 2.529 78 L HA -0.007 4.334 4.340 0.001 0.000 0.223 78 L C 1.803 178.762 176.870 0.149 0.000 1.113 78 L CA 0.030 54.958 54.840 0.147 0.000 0.861 78 L CB -0.119 42.050 42.059 0.184 0.000 1.012 78 L HN 0.196 nan 8.230 nan 0.000 0.461 79 Y N 1.473 121.791 120.300 0.029 0.000 2.165 79 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 79 Y C 2.079 177.986 175.900 0.012 0.000 1.155 79 Y CA 1.558 59.668 58.100 0.017 0.000 1.164 79 Y CB 0.198 38.661 38.460 0.005 0.000 0.978 79 Y HN -0.007 nan 8.280 nan 0.000 0.513 80 R N -0.046 120.519 120.500 0.109 0.000 2.466 80 R HA 0.239 4.580 4.340 0.001 0.000 0.279 80 R C -0.779 175.524 176.300 0.005 0.000 0.976 80 R CA -0.032 56.080 56.100 0.021 0.000 1.081 80 R CB -0.242 30.106 30.300 0.079 0.000 1.215 80 R HN 0.039 nan 8.270 nan 0.000 0.546 81 V N 2.202 122.121 119.914 0.009 0.000 2.394 81 V HA 0.161 4.282 4.120 0.001 0.000 0.282 81 V C 0.676 176.758 176.094 -0.019 0.000 1.031 81 V CA -0.696 61.605 62.300 0.002 0.000 0.881 81 V CB 1.657 33.492 31.823 0.019 0.000 0.982 81 V HN 0.289 nan 8.190 nan 0.000 0.451 82 S N 2.619 118.304 115.700 -0.024 0.000 2.592 82 S HA 0.155 4.626 4.470 0.001 0.000 0.271 82 S C 0.725 175.310 174.600 -0.025 0.000 1.326 82 S CA -0.532 57.648 58.200 -0.033 0.000 1.024 82 S CB 1.036 64.218 63.200 -0.030 0.000 0.921 82 S HN 0.669 nan 8.310 nan 0.000 0.527 83 D N 1.662 122.044 120.400 -0.029 0.000 2.149 83 D HA -0.088 4.553 4.640 0.001 0.000 0.198 83 D C 1.746 178.034 176.300 -0.020 0.000 0.990 83 D CA 1.646 55.633 54.000 -0.022 0.000 0.839 83 D CB -0.336 40.449 40.800 -0.025 0.000 0.948 83 D HN 0.765 nan 8.370 nan 0.000 0.460 84 E N 0.693 120.881 120.200 -0.021 0.000 2.077 84 E HA -0.092 4.258 4.350 0.001 0.000 0.193 84 E C 2.060 178.651 176.600 -0.016 0.000 0.989 84 E CA 1.264 57.653 56.400 -0.018 0.000 0.800 84 E CB -0.357 29.333 29.700 -0.018 0.000 0.746 84 E HN 0.256 nan 8.360 nan 0.000 0.452 85 A N 0.625 123.435 122.820 -0.016 0.000 1.902 85 A HA -0.164 4.157 4.320 0.001 0.000 0.217 85 A C 2.219 179.794 177.584 -0.015 0.000 1.181 85 A CA 1.246 53.274 52.037 -0.015 0.000 0.623 85 A CB -0.757 18.235 19.000 -0.015 0.000 0.818 85 A HN 0.200 nan 8.150 nan 0.000 0.443 86 L N -1.132 120.082 121.223 -0.015 0.000 2.079 86 L HA -0.212 4.129 4.340 0.001 0.000 0.210 86 L C 2.874 179.736 176.870 -0.013 0.000 1.081 86 L CA 1.553 56.385 54.840 -0.013 0.000 0.752 86 L CB -0.452 41.603 42.059 -0.007 0.000 0.896 86 L HN 0.358 nan 8.230 nan 0.000 0.433 87 R N -0.400 120.092 120.500 -0.014 0.000 2.096 87 R HA -0.169 4.172 4.340 0.001 0.000 0.235 87 R C 2.303 178.596 176.300 -0.012 0.000 1.127 87 R CA 1.265 57.357 56.100 -0.014 0.000 0.968 87 R CB -0.248 30.043 30.300 -0.016 0.000 0.861 87 R HN 0.472 nan 8.270 nan 0.000 0.440 88 Q N -0.220 119.573 119.800 -0.012 0.000 2.226 88 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 88 Q C 1.906 177.900 176.000 -0.010 0.000 0.975 88 Q CA 1.327 57.123 55.803 -0.010 0.000 0.866 88 Q CB 0.039 28.770 28.738 -0.011 0.000 0.915 88 Q HN 0.343 nan 8.270 nan 0.000 0.440 89 A N -0.126 122.686 122.820 -0.012 0.000 2.167 89 A HA 0.203 4.524 4.320 0.001 0.000 0.214 89 A C 1.511 179.091 177.584 -0.005 0.000 1.151 89 A CA 1.008 53.037 52.037 -0.013 0.000 0.735 89 A CB -0.166 18.819 19.000 -0.024 0.000 0.802 89 A HN 0.462 nan 8.150 nan 0.000 0.467 90 G N -1.928 106.870 108.800 -0.004 0.000 2.148 90 G HA2 -0.135 3.826 3.960 0.001 0.000 0.203 90 G HA3 -0.135 3.826 3.960 0.001 0.000 0.203 90 G C -0.001 174.902 174.900 0.005 0.000 0.993 90 G CA -0.094 45.007 45.100 0.002 0.000 0.661 90 G HN 0.786 nan 8.290 nan 0.000 0.518 91 V N 2.360 122.275 119.914 0.002 0.000 2.461 91 V HA 0.575 4.696 4.120 0.001 0.000 0.275 91 V C 1.341 177.426 176.094 -0.014 0.000 1.047 91 V CA -0.001 62.301 62.300 0.003 0.000 0.955 91 V CB 1.198 33.025 31.823 0.006 0.000 0.988 91 V HN 0.977 nan 8.190 nan 0.000 0.471 92 S N 4.019 119.706 115.700 -0.023 0.000 2.576 92 S HA 0.113 4.584 4.470 0.001 0.000 0.272 92 S C 1.154 175.714 174.600 -0.067 0.000 1.352 92 S CA -0.006 58.168 58.200 -0.042 0.000 1.021 92 S CB 0.698 63.868 63.200 -0.050 0.000 0.887 92 S HN 0.792 nan 8.310 nan 0.000 0.542 93 K N 0.679 121.039 120.400 -0.068 0.000 2.063 93 K HA -0.184 4.137 4.320 0.001 0.000 0.208 93 K C 2.375 178.895 176.600 -0.133 0.000 1.048 93 K CA 1.357 57.600 56.287 -0.074 0.000 0.928 93 K CB -0.234 32.233 32.500 -0.054 0.000 0.713 93 K HN 0.607 nan 8.250 nan 0.000 0.442 94 R N 1.448 121.834 120.500 -0.191 0.000 2.083 94 R HA -0.082 4.259 4.340 0.001 0.000 0.237 94 R C 1.801 177.702 176.300 -0.665 0.000 1.137 94 R CA 1.927 57.795 56.100 -0.387 0.000 0.951 94 R CB -0.205 29.902 30.300 -0.322 0.000 0.851 94 R HN 0.170 nan 8.270 nan 0.000 0.434 95 K N -0.280 119.878 120.400 -0.403 0.000 2.147 95 K HA -0.063 4.258 4.320 0.001 0.000 0.205 95 K C 2.110 178.646 176.600 -0.106 0.000 1.049 95 K CA 1.574 57.710 56.287 -0.252 0.000 0.936 95 K CB -0.194 32.274 32.500 -0.053 0.000 0.722 95 K HN 0.222 nan 8.250 nan 0.000 0.446 96 I N 1.141 121.659 120.570 -0.087 0.000 2.226 96 I HA -0.285 3.886 4.170 0.001 0.000 0.245 96 I C 2.625 178.746 176.117 0.008 0.000 1.100 96 I CA 1.273 62.561 61.300 -0.020 0.000 1.374 96 I CB -0.233 37.753 38.000 -0.024 0.000 1.057 96 I HN 0.283 nan 8.210 nan 0.000 0.413 97 E N 0.609 120.782 120.200 -0.045 0.000 2.058 97 E HA -0.257 4.094 4.350 0.001 0.000 0.194 97 E C 2.311 179.082 176.600 0.285 0.000 0.997 97 E CA 1.663 58.105 56.400 0.069 0.000 0.801 97 E CB -0.065 29.646 29.700 0.020 0.000 0.746 97 E HN 0.429 nan 8.360 nan 0.000 0.450 98 Y N 0.535 120.924 120.300 0.150 0.000 2.224 98 Y HA -0.153 4.398 4.550 0.001 0.000 0.289 98 Y C 2.284 178.265 175.900 0.134 0.000 1.146 98 Y CA 0.617 58.796 58.100 0.133 0.000 1.182 98 Y CB -0.606 37.883 38.460 0.049 0.000 0.983 98 Y HN 0.129 nan 8.280 nan 0.000 0.524 99 I N -0.544 120.173 120.570 0.245 0.000 2.315 99 I HA -0.261 3.909 4.170 0.001 0.000 0.248 99 I C 2.371 178.603 176.117 0.192 0.000 1.117 99 I CA 0.891 62.296 61.300 0.176 0.000 1.404 99 I CB -0.198 37.875 38.000 0.121 0.000 1.071 99 I HN 0.082 nan 8.210 nan 0.000 0.419 100 R N 0.027 120.625 120.500 0.162 0.000 2.081 100 R HA -0.144 4.197 4.340 0.001 0.000 0.235 100 R C 2.184 178.558 176.300 0.123 0.000 1.131 100 R CA 1.272 57.440 56.100 0.113 0.000 0.960 100 R CB -1.136 29.181 30.300 0.027 0.000 0.856 100 R HN 0.505 nan 8.270 nan 0.000 0.436 101 H N 0.280 119.448 119.070 0.163 0.000 2.319 101 H HA -0.062 4.495 4.556 0.001 0.000 0.299 101 H C 2.239 177.678 175.328 0.185 0.000 1.092 101 H CA 1.722 57.879 56.048 0.182 0.000 1.302 101 H CB -0.085 29.767 29.762 0.150 0.000 1.373 101 H HN -0.079 nan 8.280 nan 0.000 0.497 102 V N 0.507 120.566 119.914 0.241 0.000 2.282 102 V HA -0.325 3.796 4.120 0.001 0.000 0.249 102 V C 2.924 179.201 176.094 0.306 0.000 1.057 102 V CA 1.812 64.225 62.300 0.189 0.000 1.032 102 V CB -0.831 31.087 31.823 0.158 0.000 0.645 102 V HN 0.519 nan 8.190 nan 0.000 0.447 103 C N -0.416 119.076 119.300 0.319 0.000 2.413 103 C HA -0.173 4.288 4.460 0.001 0.000 0.276 103 C C 2.670 177.766 174.990 0.177 0.000 1.248 103 C CA 1.036 60.214 59.018 0.266 0.000 1.742 103 C CB -1.065 26.814 27.740 0.232 0.000 2.017 103 C HN 0.623 nan 8.230 nan 0.000 0.481 104 E N -0.373 119.933 120.200 0.177 0.000 2.058 104 E HA -0.197 4.154 4.350 0.001 0.000 0.194 104 E C 2.029 178.696 176.600 0.112 0.000 0.997 104 E CA 1.201 57.672 56.400 0.118 0.000 0.801 104 E CB -0.234 29.522 29.700 0.092 0.000 0.746 104 E HN 0.752 nan 8.360 nan 0.000 0.450 105 H N -0.459 118.647 119.070 0.060 0.000 2.321 105 H HA -0.091 4.466 4.556 0.001 0.000 0.300 105 H C 2.332 177.649 175.328 -0.018 0.000 1.087 105 H CA 1.365 57.427 56.048 0.025 0.000 1.319 105 H CB 0.128 29.908 29.762 0.030 0.000 1.379 105 H HN 0.059 nan 8.280 nan 0.000 0.501 106 V N 1.216 121.215 119.914 0.141 0.000 2.358 106 V HA -0.198 3.923 4.120 0.001 0.000 0.246 106 V C 2.032 178.113 176.094 -0.023 0.000 1.047 106 V CA 1.708 64.019 62.300 0.019 0.000 1.035 106 V CB -0.384 31.476 31.823 0.062 0.000 0.658 106 V HN 0.425 nan 8.190 nan 0.000 0.452 107 E N 0.641 120.837 120.200 -0.007 0.000 2.204 107 E HA -0.135 4.216 4.350 0.001 0.000 0.194 107 E C 2.182 178.759 176.600 -0.039 0.000 0.989 107 E CA 1.391 57.769 56.400 -0.037 0.000 0.824 107 E CB -0.127 29.556 29.700 -0.029 0.000 0.756 107 E HN 0.741 nan 8.360 nan 0.000 0.477 108 S N -1.305 114.376 115.700 -0.032 0.000 2.548 108 S HA 0.213 4.684 4.470 0.001 0.000 0.215 108 S C 1.648 176.217 174.600 -0.051 0.000 0.976 108 S CA 0.350 58.523 58.200 -0.046 0.000 0.908 108 S CB 0.733 63.895 63.200 -0.062 0.000 0.781 108 S HN 0.348 nan 8.310 nan 0.000 0.519 109 G N 1.829 110.598 108.800 -0.052 0.000 2.241 109 G HA2 -0.351 3.609 3.960 0.001 0.000 0.244 109 G HA3 -0.351 3.609 3.960 0.001 0.000 0.244 109 G C 0.987 175.852 174.900 -0.058 0.000 0.998 109 G CA 0.336 45.402 45.100 -0.056 0.000 0.621 109 G HN 0.488 nan 8.290 nan 0.000 0.519 110 R N -0.702 119.762 120.500 -0.060 0.000 2.133 110 R HA 0.006 4.347 4.340 0.001 0.000 0.247 110 R C 1.186 177.478 176.300 -0.013 0.000 1.151 110 R CA 1.658 57.729 56.100 -0.049 0.000 0.971 110 R CB -0.167 30.059 30.300 -0.124 0.000 0.866 110 R HN 0.493 nan 8.270 nan 0.000 0.447 111 L N 1.031 122.235 121.223 -0.032 0.000 2.337 111 L HA 0.298 4.639 4.340 0.001 0.000 0.269 111 L C -1.593 175.078 176.870 -0.332 0.000 1.018 111 L CA -0.443 54.316 54.840 -0.135 0.000 0.876 111 L CB 1.408 43.400 42.059 -0.112 0.000 1.236 111 L HN -0.107 nan 8.230 nan 0.000 0.436 112 D N 2.530 122.771 120.400 -0.266 0.000 2.425 112 D HA 0.280 4.921 4.640 0.001 0.000 0.240 112 D C 0.505 176.705 176.300 -0.166 0.000 1.080 112 D CA -0.305 53.550 54.000 -0.241 0.000 0.836 112 D CB 0.815 41.565 40.800 -0.083 0.000 1.125 112 D HN 0.366 nan 8.370 nan 0.000 0.525 113 F N 1.310 121.323 119.950 0.104 0.000 2.407 113 F HA -0.025 4.503 4.527 0.001 0.000 0.299 113 F C 2.383 178.231 175.800 0.080 0.000 1.097 113 F CA 0.589 58.660 58.000 0.117 0.000 1.422 113 F CB -0.524 38.564 39.000 0.146 0.000 1.067 113 F HN 0.377 nan 8.300 nan 0.000 0.539 114 T N -0.408 114.269 114.554 0.205 0.000 2.732 114 T HA -0.150 4.201 4.350 0.001 0.000 0.261 114 T C 2.406 177.162 174.700 0.093 0.000 1.040 114 T CA 1.750 63.927 62.100 0.128 0.000 1.145 114 T CB -0.662 68.260 68.868 0.090 0.000 0.866 114 T HN 0.397 nan 8.240 nan 0.000 0.427 115 E N 1.445 121.684 120.200 0.065 0.000 2.114 115 E HA -0.160 4.191 4.350 0.001 0.000 0.199 115 E C 2.035 178.674 176.600 0.064 0.000 1.008 115 E CA 1.575 58.003 56.400 0.047 0.000 0.810 115 E CB -1.304 28.409 29.700 0.022 0.000 0.739 115 E HN 0.614 nan 8.360 nan 0.000 0.456 116 L N -0.280 121.000 121.223 0.096 0.000 2.395 116 L HA 0.108 4.449 4.340 0.001 0.000 0.218 116 L C 3.028 179.965 176.870 0.111 0.000 1.130 116 L CA 1.014 55.925 54.840 0.118 0.000 0.826 116 L CB -0.348 41.822 42.059 0.186 0.000 0.941 116 L HN 0.515 nan 8.230 nan 0.000 0.451 117 E N 0.967 121.231 120.200 0.107 0.000 2.401 117 E HA 0.002 4.353 4.350 0.001 0.000 0.199 117 E C 1.522 178.156 176.600 0.056 0.000 1.023 117 E CA 1.022 57.470 56.400 0.079 0.000 0.859 117 E CB -0.388 29.356 29.700 0.074 0.000 0.780 117 E HN 0.530 nan 8.360 nan 0.000 0.523 118 G N -0.897 107.935 108.800 0.054 0.000 4.988 118 G HA2 0.546 4.507 3.960 0.001 0.000 0.227 118 G HA3 0.546 4.507 3.960 0.001 0.000 0.227 118 G C 0.073 174.996 174.900 0.038 0.000 0.955 118 G CA 0.436 45.560 45.100 0.042 0.000 0.784 118 G HN 0.687 nan 8.290 nan 0.000 0.537 119 A N -0.148 122.699 122.820 0.045 0.000 2.264 119 A HA 0.879 5.200 4.320 0.001 0.000 0.304 119 A C 0.530 178.133 177.584 0.032 0.000 1.100 119 A CA 0.270 52.330 52.037 0.039 0.000 0.839 119 A CB 0.419 19.448 19.000 0.048 0.000 1.121 119 A HN 0.944 nan 8.150 nan 0.000 0.496 120 E N -0.283 119.931 120.200 0.025 0.000 2.392 120 E HA 0.438 4.789 4.350 0.001 0.000 0.264 120 E C 1.109 177.724 176.600 0.025 0.000 1.024 120 E CA 0.114 56.525 56.400 0.018 0.000 0.903 120 E CB 0.392 30.099 29.700 0.011 0.000 0.963 120 E HN 1.665 nan 8.360 nan 0.000 0.432 121 A N 1.888 124.720 122.820 0.021 0.000 1.940 121 A HA 0.018 4.339 4.320 0.001 0.000 0.219 121 A C 2.664 180.266 177.584 0.031 0.000 1.176 121 A CA 3.011 55.065 52.037 0.029 0.000 0.631 121 A CB -1.409 17.603 19.000 0.021 0.000 0.814 121 A HN 1.385 nan 8.150 nan 0.000 0.446 122 T N -1.143 113.424 114.554 0.022 0.000 2.680 122 T HA -0.224 4.127 4.350 0.001 0.000 0.268 122 T C 1.932 176.648 174.700 0.028 0.000 1.033 122 T CA 2.802 64.915 62.100 0.021 0.000 1.152 122 T CB -1.014 67.862 68.868 0.013 0.000 0.859 122 T HN 0.428 nan 8.240 nan 0.000 0.452 123 T N 0.498 115.070 114.554 0.030 0.000 2.894 123 T HA 0.079 4.430 4.350 0.001 0.000 0.258 123 T C 2.330 177.058 174.700 0.047 0.000 1.043 123 T CA 0.967 63.087 62.100 0.034 0.000 1.141 123 T CB -0.323 68.563 68.868 0.031 0.000 0.873 123 T HN 0.258 nan 8.240 nan 0.000 0.449 124 V N 1.706 121.655 119.914 0.060 0.000 2.287 124 V HA -0.207 3.914 4.120 0.001 0.000 0.248 124 V C 2.767 178.913 176.094 0.087 0.000 1.053 124 V CA 1.510 63.862 62.300 0.088 0.000 1.027 124 V CB -0.799 31.087 31.823 0.104 0.000 0.646 124 V HN 0.386 nan 8.190 nan 0.000 0.447 125 I N -0.395 120.216 120.570 0.069 0.000 2.361 125 I HA -0.206 3.965 4.170 0.001 0.000 0.251 125 I C 2.785 178.926 176.117 0.041 0.000 1.133 125 I CA 1.618 62.953 61.300 0.059 0.000 1.413 125 I CB -0.949 37.080 38.000 0.049 0.000 1.073 125 I HN 0.699 nan 8.210 nan 0.000 0.424 126 E N 0.259 120.482 120.200 0.038 0.000 2.051 126 E HA -0.248 4.103 4.350 0.001 0.000 0.192 126 E C 2.310 178.930 176.600 0.034 0.000 0.991 126 E CA 1.483 57.901 56.400 0.031 0.000 0.799 126 E CB -0.348 29.370 29.700 0.030 0.000 0.748 126 E HN 0.655 nan 8.360 nan 0.000 0.449 127 K N 0.123 120.548 120.400 0.042 0.000 2.057 127 K HA 0.008 4.329 4.320 0.001 0.000 0.207 127 K C 2.484 179.093 176.600 0.015 0.000 1.049 127 K CA 1.386 57.702 56.287 0.047 0.000 0.931 127 K CB -0.681 31.847 32.500 0.047 0.000 0.714 127 K HN 0.357 nan 8.250 nan 0.000 0.440 128 L N 1.012 122.237 121.223 0.004 0.000 2.027 128 L HA -0.156 4.185 4.340 0.001 0.000 0.206 128 L C 2.559 179.371 176.870 -0.097 0.000 1.074 128 L CA 1.875 56.678 54.840 -0.062 0.000 0.745 128 L CB -0.937 41.102 42.059 -0.033 0.000 0.898 128 L HN 0.303 nan 8.230 nan 0.000 0.433 129 T N -3.160 111.364 114.554 -0.050 0.000 3.085 129 T HA 0.073 4.424 4.350 0.001 0.000 0.263 129 T C 1.823 176.482 174.700 -0.068 0.000 1.127 129 T CA 0.562 62.626 62.100 -0.062 0.000 1.103 129 T CB -0.129 68.725 68.868 -0.022 0.000 0.921 129 T HN 0.269 nan 8.240 nan 0.000 0.510 130 A N 1.453 124.251 122.820 -0.036 0.000 2.076 130 A HA 0.193 4.513 4.320 0.001 0.000 0.220 130 A C 1.105 178.660 177.584 -0.049 0.000 1.160 130 A CA 0.449 52.494 52.037 0.013 0.000 0.653 130 A CB -0.880 18.191 19.000 0.118 0.000 0.801 130 A HN 0.690 nan 8.150 nan 0.000 0.455 131 I N 0.226 120.655 120.570 -0.236 0.000 2.496 131 I HA 0.071 4.241 4.170 0.001 0.000 0.285 131 I C 0.565 176.509 176.117 -0.289 0.000 1.080 131 I CA -0.326 60.743 61.300 -0.384 0.000 1.404 131 I CB 0.886 38.599 38.000 -0.478 0.000 1.403 131 I HN 0.146 nan 8.210 nan 0.000 0.539 132 K N 5.013 125.207 120.400 -0.344 0.000 2.416 132 K HA 0.263 4.584 4.320 0.001 0.000 0.283 132 K C 0.939 177.205 176.600 -0.556 0.000 1.037 132 K CA 0.918 56.963 56.287 -0.404 0.000 0.995 132 K CB 0.281 32.459 32.500 -0.537 0.000 0.938 132 K HN 0.900 nan 8.250 nan 0.000 0.475 133 G N 3.778 112.106 108.800 -0.787 0.000 2.195 133 G HA2 -0.197 3.763 3.960 0.001 0.000 0.224 133 G HA3 -0.197 3.763 3.960 0.001 0.000 0.224 133 G C -0.006 174.542 174.900 -0.586 0.000 0.990 133 G CA -0.028 44.249 45.100 -1.372 0.000 0.639 133 G HN 0.568 nan 8.290 nan 0.000 0.514 134 I N 1.953 122.311 120.570 -0.352 0.000 2.382 134 I HA 0.566 4.737 4.170 0.001 0.000 0.285 134 I C 0.984 177.031 176.117 -0.117 0.000 1.007 134 I CA -0.356 60.829 61.300 -0.192 0.000 1.142 134 I CB 1.367 39.253 38.000 -0.191 0.000 1.289 134 I HN 0.160 nan 8.210 nan 0.000 0.453 135 G N 3.753 112.530 108.800 -0.039 0.000 2.568 135 G HA2 0.230 4.191 3.960 0.001 0.000 0.293 135 G HA3 0.230 4.191 3.960 0.001 0.000 0.293 135 G C 0.402 175.346 174.900 0.073 0.000 1.347 135 G CA -0.192 44.919 45.100 0.018 0.000 1.039 135 G HN 0.549 nan 8.290 nan 0.000 0.523 136 Q N -1.268 118.594 119.800 0.102 0.000 2.002 136 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 136 Q C 2.179 178.277 176.000 0.163 0.000 0.988 136 Q CA 1.956 57.829 55.803 0.115 0.000 0.843 136 Q CB -0.285 28.524 28.738 0.118 0.000 0.908 136 Q HN 0.713 nan 8.270 nan 0.000 0.420 137 W N 1.726 123.063 121.300 0.061 0.000 2.302 137 W HA -0.270 4.391 4.660 0.001 0.000 0.320 137 W C 2.277 178.862 176.519 0.110 0.000 1.241 137 W CA 2.497 59.899 57.345 0.095 0.000 1.264 137 W CB -0.662 28.852 29.460 0.089 0.000 1.154 137 W HN 0.065 nan 8.180 nan 0.000 0.483 138 T N 0.629 115.283 114.554 0.166 0.000 2.684 138 T HA -0.262 4.088 4.350 0.001 0.000 0.267 138 T C 1.908 176.559 174.700 -0.081 0.000 1.036 138 T CA 2.338 64.402 62.100 -0.060 0.000 1.148 138 T CB -1.030 67.885 68.868 0.079 0.000 0.863 138 T HN 0.311 nan 8.240 nan 0.000 0.436 139 A N 1.383 124.201 122.820 -0.003 0.000 1.902 139 A HA -0.054 4.267 4.320 0.001 0.000 0.217 139 A C 1.337 178.970 177.584 0.082 0.000 1.181 139 A CA 1.044 53.114 52.037 0.055 0.000 0.623 139 A CB -0.400 18.628 19.000 0.047 0.000 0.818 139 A HN 0.587 nan 8.150 nan 0.000 0.443 146 S N -0.692 114.851 115.700 -0.261 0.000 2.882 146 S HA 0.233 4.704 4.470 0.001 0.000 0.258 146 S C 1.096 175.425 174.600 -0.452 0.000 1.081 146 S CA 0.075 58.027 58.200 -0.414 0.000 0.886 146 S CB 0.653 63.444 63.200 -0.682 0.000 0.855 146 S HN 0.051 nan 8.310 nan 0.000 0.467 147 L N 1.936 122.861 121.223 -0.496 0.000 2.567 147 L HA 0.400 4.741 4.340 0.001 0.000 0.225 147 L C 1.603 178.372 176.870 -0.169 0.000 1.119 147 L CA 0.776 55.442 54.840 -0.289 0.000 0.871 147 L CB -1.004 40.917 42.059 -0.231 0.000 1.036 147 L HN 0.492 nan 8.230 nan 0.000 0.459 148 G N 0.197 108.891 108.800 -0.178 0.000 2.258 148 G HA2 -0.322 3.639 3.960 0.001 0.000 0.274 148 G HA3 -0.322 3.639 3.960 0.001 0.000 0.274 148 G C 0.486 175.344 174.900 -0.070 0.000 1.021 148 G CA 0.007 45.038 45.100 -0.116 0.000 0.798 148 G HN 0.203 nan 8.290 nan 0.000 0.507 149 R N -0.517 119.932 120.500 -0.084 0.000 2.537 149 R HA 0.319 4.660 4.340 0.001 0.000 0.280 149 R C 1.444 177.731 176.300 -0.022 0.000 1.058 149 R CA -0.243 55.837 56.100 -0.033 0.000 1.057 149 R CB 0.436 30.716 30.300 -0.034 0.000 0.973 149 R HN 0.336 nan 8.270 nan 0.000 0.438 150 L N 1.636 122.886 121.223 0.044 0.000 2.640 150 L HA 0.067 4.408 4.340 0.001 0.000 0.230 150 L C 0.508 177.424 176.870 0.077 0.000 1.123 150 L CA 0.172 55.056 54.840 0.074 0.000 0.900 150 L CB -0.000 42.179 42.059 0.200 0.000 1.146 150 L HN 0.523 nan 8.230 nan 0.000 0.484 151 D N -0.100 120.323 120.400 0.038 0.000 2.738 151 D HA 0.165 4.806 4.640 0.001 0.000 0.246 151 D C -0.047 176.261 176.300 0.013 0.000 1.270 151 D CA -0.076 53.934 54.000 0.015 0.000 0.833 151 D CB 0.194 40.987 40.800 -0.011 0.000 1.040 151 D HN -0.102 nan 8.370 nan 0.000 0.487 152 V N 0.644 120.564 119.914 0.010 0.000 2.604 152 V HA 0.473 4.594 4.120 0.001 0.000 0.305 152 V C -0.792 175.317 176.094 0.025 0.000 1.043 152 V CA -1.038 61.268 62.300 0.009 0.000 0.888 152 V CB 2.020 33.834 31.823 -0.016 0.000 0.995 152 V HN 0.190 nan 8.190 nan 0.000 0.429 153 L N 3.930 125.179 121.223 0.043 0.000 2.372 153 L HA 0.623 4.964 4.340 0.001 0.000 0.274 153 L C -0.014 176.894 176.870 0.063 0.000 0.988 153 L CA 0.197 55.076 54.840 0.064 0.000 0.833 153 L CB 2.016 44.129 42.059 0.090 0.000 1.236 153 L HN 0.624 nan 8.230 nan 0.000 0.410 154 S N 3.857 119.600 115.700 0.071 0.000 2.835 154 S HA 0.259 4.730 4.470 0.001 0.000 0.286 154 S C 1.134 175.831 174.600 0.162 0.000 1.194 154 S CA -0.528 57.755 58.200 0.138 0.000 1.031 154 S CB 0.272 63.595 63.200 0.204 0.000 1.216 154 S HN 0.564 nan 8.310 nan 0.000 0.502 155 V N 4.700 124.691 119.914 0.129 0.000 2.490 155 V HA -0.057 4.064 4.120 0.001 0.000 0.250 155 V C 2.407 178.580 176.094 0.131 0.000 1.061 155 V CA 2.180 64.545 62.300 0.108 0.000 1.064 155 V CB -0.762 31.104 31.823 0.071 0.000 0.670 155 V HN 0.841 nan 8.190 nan 0.000 0.461 156 G N -0.686 108.217 108.800 0.172 0.000 3.026 156 G HA2 -0.081 3.880 3.960 0.001 0.000 0.208 156 G HA3 -0.081 3.880 3.960 0.001 0.000 0.208 156 G C 0.472 175.488 174.900 0.193 0.000 1.169 156 G CA -0.085 45.113 45.100 0.162 0.000 0.788 156 G HN 0.514 nan 8.290 nan 0.000 0.533 157 D N 0.953 121.534 120.400 0.302 0.000 2.339 157 D HA 0.095 4.736 4.640 0.001 0.000 0.256 157 D C 1.495 177.928 176.300 0.222 0.000 1.214 157 D CA -0.399 53.819 54.000 0.363 0.000 0.877 157 D CB 1.774 42.945 40.800 0.618 0.000 1.111 157 D HN -0.049 nan 8.370 nan 0.000 0.478 158 V N 4.673 124.668 119.914 0.136 0.000 2.407 158 V HA -0.177 3.944 4.120 0.001 0.000 0.248 158 V C 2.481 178.673 176.094 0.164 0.000 1.055 158 V CA 2.100 64.463 62.300 0.106 0.000 1.049 158 V CB -0.598 31.252 31.823 0.044 0.000 0.662 158 V HN 0.776 nan 8.190 nan 0.000 0.455 159 G N -0.019 108.943 108.800 0.270 0.000 2.421 159 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 159 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 159 G C 1.569 176.595 174.900 0.210 0.000 1.171 159 G CA 0.953 46.261 45.100 0.346 0.000 0.775 159 G HN 0.472 nan 8.290 nan 0.000 0.543 160 L N -0.142 121.136 121.223 0.092 0.000 2.083 160 L HA -0.138 4.203 4.340 0.001 0.000 0.209 160 L C 3.140 180.033 176.870 0.039 0.000 1.083 160 L CA 1.173 55.938 54.840 -0.124 0.000 0.752 160 L CB -0.456 41.474 42.059 -0.215 0.000 0.899 160 L HN 0.300 nan 8.230 nan 0.000 0.433 161 Q N -0.258 119.600 119.800 0.096 0.000 2.050 161 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 161 Q C 2.373 178.449 176.000 0.126 0.000 0.980 161 Q CA 1.463 57.334 55.803 0.113 0.000 0.840 161 Q CB -0.092 28.708 28.738 0.103 0.000 0.898 161 Q HN 0.414 nan 8.270 nan 0.000 0.424 162 R N -0.117 120.458 120.500 0.125 0.000 2.105 162 R HA -0.118 4.222 4.340 0.001 0.000 0.239 162 R C 2.381 178.773 176.300 0.153 0.000 1.135 162 R CA 1.191 57.374 56.100 0.138 0.000 0.967 162 R CB -0.603 29.774 30.300 0.130 0.000 0.861 162 R HN 0.348 nan 8.270 nan 0.000 0.442 163 G N 0.921 109.785 108.800 0.106 0.000 2.446 163 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 163 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 163 G C 1.575 176.554 174.900 0.132 0.000 1.168 163 G CA 0.891 46.027 45.100 0.061 0.000 0.771 163 G HN 0.422 nan 8.290 nan 0.000 0.551 164 A N 0.780 123.710 122.820 0.183 0.000 1.908 164 A HA -0.048 4.273 4.320 0.001 0.000 0.218 164 A C 2.308 180.052 177.584 0.267 0.000 1.181 164 A CA 2.125 54.350 52.037 0.313 0.000 0.627 164 A CB -0.409 18.771 19.000 0.299 0.000 0.818 164 A HN 0.392 nan 8.150 nan 0.000 0.445 165 K N -2.020 118.502 120.400 0.203 0.000 2.103 165 K HA -0.209 4.112 4.320 0.001 0.000 0.207 165 K C 1.758 178.442 176.600 0.141 0.000 1.048 165 K CA 1.656 58.042 56.287 0.165 0.000 0.930 165 K CB -0.251 32.338 32.500 0.149 0.000 0.716 165 K HN 0.744 nan 8.250 nan 0.000 0.444 166 W N 0.697 121.976 121.300 -0.035 0.000 2.407 166 W HA -0.113 4.548 4.660 0.001 0.000 0.305 166 W C 1.718 178.122 176.519 -0.192 0.000 1.196 166 W CA 0.747 58.042 57.345 -0.083 0.000 1.311 166 W CB -0.137 29.269 29.460 -0.090 0.000 1.135 166 W HN -0.025 nan 8.180 nan 0.000 0.514 167 L N -0.630 120.558 121.223 -0.060 0.000 2.068 167 L HA -0.072 4.269 4.340 0.001 0.000 0.204 167 L C 1.633 178.135 176.870 -0.614 0.000 1.076 167 L CA 2.050 56.607 54.840 -0.472 0.000 0.753 167 L CB -1.009 40.642 42.059 -0.679 0.000 0.910 167 L HN 0.090 nan 8.230 nan 0.000 0.439 168 Y N -1.725 118.500 120.300 -0.125 0.000 2.535 168 Y HA 0.449 5.000 4.550 0.001 0.000 0.264 168 Y C 1.613 177.487 175.900 -0.044 0.000 1.087 168 Y CA -0.074 57.948 58.100 -0.131 0.000 1.285 168 Y CB -0.770 37.535 38.460 -0.259 0.000 1.200 168 Y HN 0.075 nan 8.280 nan 0.000 0.514 169 G N 0.126 108.989 108.800 0.105 0.000 2.504 169 G HA2 0.069 4.030 3.960 0.001 0.000 0.257 169 G HA3 0.069 4.030 3.960 0.001 0.000 0.257 169 G C -0.312 174.568 174.900 -0.033 0.000 1.451 169 G CA -0.403 44.732 45.100 0.058 0.000 1.059 169 G HN 0.169 nan 8.290 nan 0.000 0.550 170 N N -0.879 117.800 118.700 -0.034 0.000 2.535 170 N HA 0.377 5.118 4.740 0.001 0.000 0.294 170 N C 0.780 176.246 175.510 -0.072 0.000 1.408 170 N CA 0.821 53.815 53.050 -0.092 0.000 0.927 170 N CB 0.435 38.884 38.487 -0.062 0.000 1.276 170 N HN 0.946 nan 8.380 nan 0.000 0.505 171 G N -0.326 108.451 108.800 -0.039 0.000 2.143 171 G HA2 -0.245 3.716 3.960 0.001 0.000 0.249 171 G HA3 -0.245 3.716 3.960 0.001 0.000 0.249 171 G C 0.113 175.048 174.900 0.059 0.000 0.981 171 G CA 0.193 45.321 45.100 0.047 0.000 0.665 171 G HN 0.458 nan 8.290 nan 0.000 0.528 172 E N -1.316 118.909 120.200 0.042 0.000 2.476 172 E HA 0.656 5.007 4.350 0.001 0.000 0.246 172 E C 0.654 177.285 176.600 0.053 0.000 0.872 172 E CA -0.296 56.130 56.400 0.044 0.000 0.867 172 E CB 1.796 31.514 29.700 0.029 0.000 1.533 172 E HN 1.497 nan 8.360 nan 0.000 0.399 173 G N 1.062 109.889 108.800 0.044 0.000 2.757 173 G HA2 -0.183 3.778 3.960 0.001 0.000 0.638 173 G HA3 -0.183 3.778 3.960 0.001 0.000 0.638 173 G C -1.127 173.803 174.900 0.051 0.000 1.344 173 G CA -0.340 44.787 45.100 0.046 0.000 0.855 173 G HN 0.520 nan 8.290 nan 0.000 0.537 174 D N 0.712 121.140 120.400 0.045 0.000 2.347 174 D HA 0.469 5.110 4.640 0.001 0.000 0.235 174 D C 1.588 177.930 176.300 0.069 0.000 1.149 174 D CA 0.746 54.773 54.000 0.046 0.000 0.850 174 D CB 0.734 41.549 40.800 0.025 0.000 1.061 174 D HN 0.779 nan 8.370 nan 0.000 0.487 175 G N 3.996 112.846 108.800 0.083 0.000 2.422 175 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 175 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 175 G C 1.422 176.381 174.900 0.099 0.000 1.140 175 G CA 0.462 45.627 45.100 0.109 0.000 0.775 175 G HN 0.465 nan 8.290 nan 0.000 0.545 176 K N 0.342 120.786 120.400 0.073 0.000 2.007 176 K HA 0.009 4.329 4.320 0.001 0.000 0.206 176 K C 2.487 179.115 176.600 0.047 0.000 1.047 176 K CA 1.024 57.348 56.287 0.061 0.000 0.937 176 K CB -0.131 32.398 32.500 0.048 0.000 0.718 176 K HN 0.137 nan 8.250 nan 0.000 0.438 177 K N 0.569 120.990 120.400 0.035 0.000 2.097 177 K HA -0.110 4.211 4.320 0.001 0.000 0.206 177 K C 2.116 178.730 176.600 0.024 0.000 1.049 177 K CA 1.105 57.400 56.287 0.013 0.000 0.933 177 K CB -0.075 32.419 32.500 -0.010 0.000 0.717 177 K HN 0.143 nan 8.250 nan 0.000 0.442 178 L N 0.812 122.078 121.223 0.071 0.000 2.046 178 L HA -0.192 4.148 4.340 0.001 0.000 0.208 178 L C 2.347 179.293 176.870 0.127 0.000 1.077 178 L CA 0.971 55.902 54.840 0.152 0.000 0.747 178 L CB -0.343 41.863 42.059 0.245 0.000 0.896 178 L HN 0.184 nan 8.230 nan 0.000 0.432 179 L N -0.450 120.833 121.223 0.099 0.000 1.994 179 L HA -0.261 4.080 4.340 0.001 0.000 0.208 179 L C 2.505 179.325 176.870 -0.083 0.000 1.071 179 L CA 1.518 56.390 54.840 0.054 0.000 0.745 179 L CB -0.288 41.826 42.059 0.092 0.000 0.892 179 L HN 0.184 nan 8.230 nan 0.000 0.431 180 I N -1.564 118.978 120.570 -0.047 0.000 2.208 180 I HA -0.375 3.796 4.170 0.001 0.000 0.245 180 I C 2.406 178.432 176.117 -0.152 0.000 1.097 180 I CA 1.601 62.851 61.300 -0.084 0.000 1.363 180 I CB -0.354 37.625 38.000 -0.035 0.000 1.051 180 I HN 0.230 nan 8.210 nan 0.000 0.413 181 Y N 1.000 121.122 120.300 -0.296 0.000 2.130 181 Y HA -0.256 4.294 4.550 0.001 0.000 0.287 181 Y C 2.645 178.187 175.900 -0.598 0.000 1.124 181 Y CA 1.820 59.663 58.100 -0.429 0.000 1.118 181 Y CB -0.608 37.560 38.460 -0.488 0.000 0.994 181 Y HN 0.155 nan 8.280 nan 0.000 0.497 182 H N -0.946 117.763 119.070 -0.601 0.000 2.457 182 H HA 0.001 4.558 4.556 0.001 0.000 0.294 182 H C 2.315 176.761 175.328 -1.470 0.000 1.064 182 H CA 1.021 56.488 56.048 -0.968 0.000 1.330 182 H CB -0.490 28.653 29.762 -1.031 0.000 1.395 182 H HN 0.524 nan 8.280 nan 0.000 0.541 183 G N 0.746 108.801 108.800 -1.242 0.000 2.470 183 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 183 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 183 G C 1.427 175.824 174.900 -0.838 0.000 1.121 183 G CA 0.579 44.865 45.100 -1.355 0.000 0.766 183 G HN 0.342 nan 8.290 nan 0.000 0.553 184 K N 0.523 120.524 120.400 -0.666 0.000 2.152 184 K HA 0.041 4.362 4.320 0.001 0.000 0.206 184 K C 2.665 179.021 176.600 -0.406 0.000 1.048 184 K CA 0.978 56.996 56.287 -0.449 0.000 0.933 184 K CB -0.127 32.124 32.500 -0.415 0.000 0.721 184 K HN 0.275 nan 8.250 nan 0.000 0.447 185 A N 0.102 122.590 122.820 -0.553 0.000 2.206 185 A HA -0.082 4.239 4.320 0.001 0.000 0.211 185 A C 0.838 178.409 177.584 -0.023 0.000 1.158 185 A CA 0.507 52.372 52.037 -0.286 0.000 0.761 185 A CB -0.332 18.529 19.000 -0.231 0.000 0.801 185 A HN 0.372 nan 8.150 nan 0.000 0.473 186 W N -0.578 120.693 121.300 -0.049 0.000 3.220 186 W HA 0.542 5.203 4.660 0.001 0.000 0.328 186 W C 0.903 177.394 176.519 -0.048 0.000 1.205 186 W CA -0.925 56.410 57.345 -0.017 0.000 1.773 186 W CB -1.229 28.232 29.460 0.003 0.000 1.086 186 W HN 0.335 nan 8.180 nan 0.000 0.622 187 A N 3.742 126.600 122.820 0.064 0.000 2.565 187 A HA 0.150 4.471 4.320 0.001 0.000 0.237 187 A C -1.065 176.436 177.584 -0.139 0.000 1.053 187 A CA -0.150 51.860 52.037 -0.045 0.000 0.755 187 A CB -0.058 18.895 19.000 -0.078 0.000 0.980 187 A HN 0.003 nan 8.150 nan 0.000 0.506 188 P HA 0.212 nan 4.420 nan 0.000 0.254 188 P C -0.940 176.137 177.300 -0.371 0.000 1.620 188 P CA 0.359 63.243 63.100 -0.360 0.000 1.050 188 P CB -0.018 31.427 31.700 -0.425 0.000 1.539 189 Y N -0.173 120.148 120.300 0.035 0.000 2.722 189 Y HA 0.263 4.813 4.550 0.001 0.000 0.314 189 Y C 1.574 177.461 175.900 -0.021 0.000 1.008 189 Y CA -0.705 57.381 58.100 -0.023 0.000 1.294 189 Y CB -0.042 38.381 38.460 -0.061 0.000 1.231 189 Y HN -0.103 nan 8.280 nan 0.000 0.558 190 E N -0.353 119.940 120.200 0.154 0.000 2.085 190 E HA -0.167 4.184 4.350 0.001 0.000 0.194 190 E C 1.929 178.550 176.600 0.036 0.000 0.994 190 E CA 2.152 58.666 56.400 0.190 0.000 0.801 190 E CB -0.211 29.608 29.700 0.200 0.000 0.743 190 E HN 0.329 nan 8.360 nan 0.000 0.453 191 T N 0.407 114.956 114.554 -0.009 0.000 2.685 191 T HA -0.188 4.163 4.350 0.001 0.000 0.268 191 T C 1.974 176.582 174.700 -0.154 0.000 1.034 191 T CA 1.423 63.471 62.100 -0.087 0.000 1.149 191 T CB -0.381 68.430 68.868 -0.096 0.000 0.860 191 T HN -0.008 nan 8.240 nan 0.000 0.449 192 V N 1.402 121.189 119.914 -0.212 0.000 2.427 192 V HA -0.117 4.003 4.120 0.001 0.000 0.248 192 V C 2.838 178.812 176.094 -0.200 0.000 1.051 192 V CA 1.543 63.630 62.300 -0.355 0.000 1.048 192 V CB -1.115 30.334 31.823 -0.623 0.000 0.666 192 V HN 0.549 nan 8.190 nan 0.000 0.456 193 A N -1.096 121.554 122.820 -0.284 0.000 1.930 193 A HA -0.215 4.106 4.320 0.001 0.000 0.217 193 A C 2.317 179.659 177.584 -0.405 0.000 1.175 193 A CA 1.911 53.637 52.037 -0.519 0.000 0.627 193 A CB -0.980 17.184 19.000 -1.393 0.000 0.815 193 A HN 0.590 nan 8.150 nan 0.000 0.443 194 C N -0.608 118.492 119.300 -0.334 0.000 2.425 194 C HA -0.039 4.422 4.460 0.001 0.000 0.277 194 C C 2.593 177.399 174.990 -0.306 0.000 1.280 194 C CA 0.865 59.621 59.018 -0.438 0.000 1.744 194 C CB -1.528 25.900 27.740 -0.521 0.000 1.989 194 C HN 0.627 nan 8.230 nan 0.000 0.491 195 L N -0.703 120.494 121.223 -0.043 0.000 2.012 195 L HA -0.207 4.134 4.340 0.001 0.000 0.210 195 L C 2.488 179.371 176.870 0.023 0.000 1.073 195 L CA 1.880 56.804 54.840 0.140 0.000 0.748 195 L CB -0.777 41.251 42.059 -0.052 0.000 0.891 195 L HN 0.317 nan 8.230 nan 0.000 0.431 196 Y N -0.236 120.071 120.300 0.012 0.000 2.242 196 Y HA -0.211 4.340 4.550 0.002 0.000 0.291 196 Y C 2.433 178.371 175.900 0.065 0.000 1.137 196 Y CA 1.131 59.288 58.100 0.094 0.000 1.181 196 Y CB -0.413 38.088 38.460 0.069 0.000 0.989 196 Y HN 0.039 nan 8.280 nan 0.000 0.527 197 L N -1.872 119.357 121.223 0.009 0.000 2.042 197 L HA -0.281 4.060 4.340 0.001 0.000 0.210 197 L C 2.284 179.143 176.870 -0.019 0.000 1.076 197 L CA 1.068 55.844 54.840 -0.105 0.000 0.749 197 L CB -0.527 41.419 42.059 -0.187 0.000 0.893 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 W N 0.521 121.847 121.300 0.043 0.000 2.358 198 W HA -0.181 4.480 4.660 0.001 0.000 0.303 198 W C 2.618 179.161 176.519 0.039 0.000 1.208 198 W CA 1.118 58.491 57.345 0.047 0.000 1.274 198 W CB -0.603 28.898 29.460 0.068 0.000 1.138 198 W HN 0.169 nan 8.180 nan 0.000 0.515 199 K N 0.270 120.855 120.400 0.309 0.000 2.113 199 K HA -0.175 4.146 4.320 0.001 0.000 0.208 199 K C 2.193 178.964 176.600 0.285 0.000 1.047 199 K CA 2.011 58.470 56.287 0.287 0.000 0.928 199 K CB -0.305 32.374 32.500 0.300 0.000 0.716 199 K HN -0.037 nan 8.250 nan 0.000 0.446 200 A N 0.631 123.484 122.820 0.056 0.000 1.898 200 A HA -0.060 4.261 4.320 0.001 0.000 0.216 200 A C 2.286 179.652 177.584 -0.363 0.000 1.181 200 A CA 1.704 53.472 52.037 -0.448 0.000 0.620 200 A CB -0.804 17.702 19.000 -0.823 0.000 0.819 200 A HN 0.423 nan 8.150 nan 0.000 0.442 201 A N -0.943 121.821 122.820 -0.093 0.000 2.019 201 A HA 0.196 4.517 4.320 0.001 0.000 0.219 201 A C 2.073 179.666 177.584 0.016 0.000 1.164 201 A CA 2.010 54.048 52.037 0.002 0.000 0.644 201 A CB -0.795 18.293 19.000 0.147 0.000 0.805 201 A HN 0.661 nan 8.150 nan 0.000 0.449 202 G N -2.135 106.687 108.800 0.038 0.000 2.687 202 G HA2 0.305 4.266 3.960 0.001 0.000 0.222 202 G HA3 0.305 4.266 3.960 0.001 0.000 0.222 202 G C 1.559 176.460 174.900 0.001 0.000 1.445 202 G CA 1.222 46.342 45.100 0.033 0.000 0.836 202 G HN 0.486 nan 8.290 nan 0.000 0.598 203 T N 0.386 114.950 114.554 0.016 0.000 2.708 203 T HA 0.083 4.434 4.350 0.001 0.000 0.266 203 T C 2.049 176.640 174.700 -0.182 0.000 1.037 203 T CA 1.320 63.356 62.100 -0.106 0.000 1.146 203 T CB -0.427 68.334 68.868 -0.178 0.000 0.865 203 T HN 0.080 nan 8.240 nan 0.000 0.435 204 F N 1.122 121.013 119.950 -0.097 0.000 2.335 204 F HA 0.364 4.892 4.527 0.001 0.000 0.296 204 F C 2.896 178.647 175.800 -0.081 0.000 1.091 204 F CA 0.371 58.334 58.000 -0.062 0.000 1.399 204 F CB -0.139 38.629 39.000 -0.386 0.000 1.067 204 F HN 0.240 nan 8.300 nan 0.000 0.520 205 A N -0.056 122.675 122.820 -0.147 0.000 1.969 205 A HA -0.133 4.188 4.320 0.001 0.000 0.218 205 A C 2.066 179.726 177.584 0.128 0.000 1.169 205 A CA 1.695 53.733 52.037 0.002 0.000 0.635 205 A CB -0.827 18.141 19.000 -0.053 0.000 0.810 205 A HN 0.231 nan 8.150 nan 0.000 0.445 206 E N -0.886 119.339 120.200 0.042 0.000 2.204 206 E HA -0.082 4.268 4.350 0.001 0.000 0.195 206 E C 1.860 178.450 176.600 -0.017 0.000 0.990 206 E CA 1.215 57.622 56.400 0.012 0.000 0.821 206 E CB -0.053 29.628 29.700 -0.030 0.000 0.750 206 E HN 0.804 nan 8.360 nan 0.000 0.477 207 E N -2.189 117.981 120.200 -0.050 0.000 2.465 207 E HA 0.215 4.566 4.350 0.001 0.000 0.209 207 E C -0.861 175.495 176.600 -0.408 0.000 0.951 207 E CA -0.050 56.169 56.400 -0.300 0.000 0.997 207 E CB 0.593 29.979 29.700 -0.525 0.000 1.025 207 E HN 0.611 nan 8.360 nan 0.000 0.500 208 Y N -2.299 118.195 120.300 0.323 0.000 2.470 208 Y HA 0.541 5.092 4.550 0.001 0.000 0.341 208 Y C 1.387 177.557 175.900 0.449 0.000 1.021 208 Y CA -0.629 57.698 58.100 0.377 0.000 1.025 208 Y CB 0.951 39.692 38.460 0.468 0.000 1.266 208 Y HN -0.088 nan 8.280 nan 0.000 0.448 209 R N 1.556 122.288 120.500 0.387 0.000 2.096 209 R HA 0.056 4.397 4.340 0.001 0.000 0.240 209 R C 0.691 177.057 176.300 0.109 0.000 1.139 209 R CA 2.026 58.277 56.100 0.251 0.000 0.952 209 R CB -1.094 29.281 30.300 0.126 0.000 0.854 209 R HN 0.916 nan 8.270 nan 0.000 0.436 210 S N -4.050 111.516 115.700 -0.224 0.000 2.587 210 S HA 0.411 4.882 4.470 0.001 0.000 0.269 210 S C 0.516 174.335 174.600 -1.302 0.000 1.154 210 S CA -0.127 57.372 58.200 -1.169 0.000 0.824 210 S CB 0.933 63.758 63.200 -0.625 0.000 1.118 210 S HN 0.565 nan 8.310 nan 0.000 0.462 211 L N 1.912 121.911 121.223 -2.040 0.000 2.054 211 L HA -0.150 4.191 4.340 0.001 0.000 0.220 211 L C 2.563 179.069 176.870 -0.607 0.000 1.081 211 L CA 2.936 57.067 54.840 -1.182 0.000 0.780 211 L CB -1.168 40.394 42.059 -0.829 0.000 0.893 211 L HN 0.861 nan 8.230 nan 0.000 0.438 212 E N -0.954 118.928 120.200 -0.531 0.000 2.085 212 E HA -0.258 4.093 4.350 0.001 0.000 0.194 212 E C 2.055 178.319 176.600 -0.559 0.000 0.994 212 E CA 1.312 57.438 56.400 -0.457 0.000 0.801 212 E CB -0.470 29.053 29.700 -0.295 0.000 0.743 212 E HN 0.679 nan 8.360 nan 0.000 0.453 213 E N 0.049 120.086 120.200 -0.272 0.000 2.072 213 E HA -0.082 4.268 4.350 0.001 0.000 0.191 213 E C 2.032 178.637 176.600 0.009 0.000 0.985 213 E CA 0.785 57.184 56.400 -0.000 0.000 0.801 213 E CB -0.338 29.462 29.700 0.168 0.000 0.750 213 E HN 0.275 nan 8.360 nan 0.000 0.452 214 L N 0.357 121.480 121.223 -0.166 0.000 2.042 214 L HA -0.132 4.209 4.340 0.001 0.000 0.210 214 L C 1.738 178.522 176.870 -0.144 0.000 1.076 214 L CA 1.712 56.331 54.840 -0.370 0.000 0.749 214 L CB -0.539 41.240 42.059 -0.467 0.000 0.893 214 L HN 0.164 nan 8.230 nan 0.000 0.432 215 L N -0.967 120.138 121.223 -0.196 0.000 2.201 215 L HA -0.193 4.148 4.340 0.001 0.000 0.212 215 L C 2.206 179.050 176.870 -0.044 0.000 1.105 215 L CA 1.114 55.872 54.840 -0.137 0.000 0.775 215 L CB -0.785 41.152 42.059 -0.203 0.000 0.913 215 L HN 0.445 nan 8.230 nan 0.000 0.440 216 H N -2.614 116.479 119.070 0.038 0.000 2.559 216 H HA -0.007 4.550 4.556 0.001 0.000 0.273 216 H C 1.157 176.525 175.328 0.067 0.000 1.000 216 H CA -0.366 55.708 56.048 0.044 0.000 1.195 216 H CB 0.020 29.800 29.762 0.029 0.000 1.368 216 H HN 0.280 nan 8.280 nan 0.000 0.592 217 H N 0.000 119.155 119.070 0.141 0.000 2.539 217 H HA 0.000 4.557 4.556 0.001 0.000 0.296 217 H CA 0.000 56.135 56.048 0.145 0.000 1.023 217 H CB 0.000 29.850 29.762 0.147 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496