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 1nnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GELPEVETVR RELEKRIVGQ KIISIEATYP RMVLTGFEQL KKELTGKTIQ DATA SEQUENCE GISRRGKYLI FEIGDDFRLI SHLRMEGKYR LATLDAPREK HDHLTMKFAD DATA SEQUENCE GQLIYADVRK FGTWELISTD QVLPYFLKKK IGPEPTYEDF DEKLFREKLR DATA SEQUENCE KSTKKIKPYL LEQTLVAGLG NIYVDEVLWL AKIHPEKETN QLIESSIHLL DATA SEQUENCE HDSIIEILQK AIKLGGSSIX XXXALGSTGK MQNELQVYGK TGEKCSRCGA DATA SEQUENCE EIQKIKVAGR GTHFCPVCQQ K 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.929 174.900 0.049 0.000 0.946 1 G CA 0.000 45.129 45.100 0.049 0.000 0.502 2 E N -0.520 119.727 120.200 0.078 0.000 2.446 2 E HA 0.449 4.797 4.350 -0.002 0.000 0.251 2 E C 1.442 178.072 176.600 0.049 0.000 1.087 2 E CA -0.918 55.542 56.400 0.100 0.000 0.937 2 E CB 2.070 31.911 29.700 0.236 0.000 1.254 2 E HN 0.348 nan 8.360 nan 0.000 0.479 3 L N 1.279 122.505 121.223 0.004 0.000 2.021 3 L HA -0.177 4.162 4.340 -0.002 0.000 0.215 3 L C -0.979 175.840 176.870 -0.085 0.000 1.074 3 L CA 1.970 56.772 54.840 -0.064 0.000 0.760 3 L CB -0.696 41.298 42.059 -0.108 0.000 0.889 3 L HN 0.433 nan 8.230 nan 0.000 0.433 4 P HA -0.154 nan 4.420 nan 0.000 0.215 4 P C 1.094 178.371 177.300 -0.037 0.000 1.153 4 P CA 1.400 64.420 63.100 -0.134 0.000 0.853 4 P CB 0.066 31.603 31.700 -0.270 0.000 0.788 5 E N -0.847 119.368 120.200 0.025 0.000 2.072 5 E HA -0.097 4.251 4.350 -0.002 0.000 0.191 5 E C 2.010 178.624 176.600 0.022 0.000 0.985 5 E CA 0.823 57.247 56.400 0.039 0.000 0.801 5 E CB -1.291 28.447 29.700 0.065 0.000 0.750 5 E HN 0.016 nan 8.360 nan 0.000 0.452 6 V N 0.929 120.845 119.914 0.004 0.000 2.358 6 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 6 V C 2.302 178.375 176.094 -0.035 0.000 1.047 6 V CA 1.907 64.201 62.300 -0.010 0.000 1.035 6 V CB -0.430 31.366 31.823 -0.045 0.000 0.658 6 V HN 0.220 nan 8.190 nan 0.000 0.452 7 E N 0.670 120.839 120.200 -0.051 0.000 2.110 7 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 7 E C 2.126 178.694 176.600 -0.052 0.000 0.988 7 E CA 2.031 58.391 56.400 -0.066 0.000 0.804 7 E CB -0.493 29.160 29.700 -0.079 0.000 0.745 7 E HN 0.577 nan 8.360 nan 0.000 0.458 8 T N -0.164 114.371 114.554 -0.032 0.000 2.746 8 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 8 T C 1.870 176.564 174.700 -0.011 0.000 1.039 8 T CA 1.424 63.514 62.100 -0.018 0.000 1.142 8 T CB -0.349 68.519 68.868 -0.000 0.000 0.866 8 T HN 0.027 nan 8.240 nan 0.000 0.444 9 V N 1.505 121.421 119.914 0.004 0.000 2.343 9 V HA -0.163 3.955 4.120 -0.002 0.000 0.247 9 V C 2.648 178.710 176.094 -0.054 0.000 1.051 9 V CA 1.660 63.968 62.300 0.014 0.000 1.036 9 V CB -0.625 31.243 31.823 0.076 0.000 0.654 9 V HN 0.370 nan 8.190 nan 0.000 0.451 10 R N 0.110 120.557 120.500 -0.089 0.000 2.083 10 R HA -0.196 4.142 4.340 -0.002 0.000 0.237 10 R C 2.563 178.796 176.300 -0.112 0.000 1.137 10 R CA 1.876 57.888 56.100 -0.146 0.000 0.951 10 R CB -0.200 30.015 30.300 -0.141 0.000 0.851 10 R HN 0.451 nan 8.270 nan 0.000 0.434 11 R N 0.186 120.641 120.500 -0.075 0.000 2.081 11 R HA -0.124 4.214 4.340 -0.002 0.000 0.235 11 R C 2.279 178.551 176.300 -0.046 0.000 1.131 11 R CA 1.881 57.946 56.100 -0.058 0.000 0.960 11 R CB -0.210 30.063 30.300 -0.045 0.000 0.856 11 R HN 0.451 nan 8.270 nan 0.000 0.436 12 E N 0.689 120.869 120.200 -0.033 0.000 2.072 12 E HA -0.156 4.192 4.350 -0.002 0.000 0.191 12 E C 2.112 178.699 176.600 -0.022 0.000 0.985 12 E CA 0.911 57.301 56.400 -0.016 0.000 0.801 12 E CB -0.076 29.629 29.700 0.007 0.000 0.750 12 E HN 0.299 nan 8.360 nan 0.000 0.452 13 L N 0.920 122.118 121.223 -0.042 0.000 2.056 13 L HA -0.185 4.154 4.340 -0.002 0.000 0.207 13 L C 2.698 179.535 176.870 -0.056 0.000 1.078 13 L CA 1.191 56.005 54.840 -0.044 0.000 0.749 13 L CB -0.350 41.647 42.059 -0.104 0.000 0.901 13 L HN 0.181 nan 8.230 nan 0.000 0.433 14 E N 0.344 120.499 120.200 -0.076 0.000 2.077 14 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 14 E C 2.045 178.614 176.600 -0.053 0.000 0.989 14 E CA 1.103 57.462 56.400 -0.069 0.000 0.800 14 E CB 0.218 29.874 29.700 -0.073 0.000 0.746 14 E HN 0.229 nan 8.360 nan 0.000 0.452 15 K N 0.143 120.516 120.400 -0.045 0.000 2.217 15 K HA -0.030 4.289 4.320 -0.002 0.000 0.202 15 K C 2.104 178.680 176.600 -0.040 0.000 1.051 15 K CA 0.801 57.065 56.287 -0.037 0.000 0.952 15 K CB 0.050 32.533 32.500 -0.028 0.000 0.736 15 K HN 0.184 nan 8.250 nan 0.000 0.453 16 R N 0.079 120.553 120.500 -0.042 0.000 2.221 16 R HA 0.202 4.540 4.340 -0.002 0.000 0.195 16 R C 2.155 178.391 176.300 -0.107 0.000 0.956 16 R CA 0.430 56.499 56.100 -0.053 0.000 1.064 16 R CB 0.331 30.618 30.300 -0.022 0.000 1.049 16 R HN 0.200 nan 8.270 nan 0.000 0.534 17 I N -2.203 118.297 120.570 -0.117 0.000 4.057 17 I HA 0.217 4.386 4.170 -0.002 0.000 0.334 17 I C 0.182 176.183 176.117 -0.193 0.000 1.308 17 I CA -0.186 60.971 61.300 -0.238 0.000 1.125 17 I CB 0.657 38.539 38.000 -0.196 0.000 1.034 17 I HN -0.333 nan 8.210 nan 0.000 0.401 18 V N 3.924 123.777 119.914 -0.102 0.000 2.599 18 V HA 0.338 4.457 4.120 -0.002 0.000 0.300 18 V C 1.460 177.506 176.094 -0.080 0.000 1.034 18 V CA 1.344 63.604 62.300 -0.066 0.000 1.115 18 V CB 0.054 31.849 31.823 -0.046 0.000 0.934 18 V HN 0.775 nan 8.190 nan 0.000 0.485 19 G N 3.431 112.196 108.800 -0.060 0.000 2.194 19 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.236 19 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.236 19 G C 0.161 175.020 174.900 -0.069 0.000 0.987 19 G CA -0.302 44.768 45.100 -0.051 0.000 0.635 19 G HN 0.580 nan 8.290 nan 0.000 0.520 20 Q N 0.675 120.392 119.800 -0.139 0.000 2.286 20 Q HA 0.343 4.682 4.340 -0.002 0.000 0.257 20 Q C 0.192 176.197 176.000 0.008 0.000 0.941 20 Q CA -0.115 55.572 55.803 -0.192 0.000 0.912 20 Q CB 1.628 29.950 28.738 -0.694 0.000 1.192 20 Q HN 0.505 nan 8.270 nan 0.000 0.410 21 K N 3.621 124.080 120.400 0.099 0.000 2.234 21 K HA 0.271 4.590 4.320 -0.002 0.000 0.282 21 K C -0.394 176.384 176.600 0.296 0.000 1.039 21 K CA -0.436 55.946 56.287 0.158 0.000 0.928 21 K CB 0.516 33.077 32.500 0.101 0.000 1.039 21 K HN 0.547 nan 8.250 nan 0.000 0.470 22 I N 6.625 127.340 120.570 0.243 0.000 2.505 22 I HA -0.069 4.099 4.170 -0.002 0.000 0.287 22 I C 1.281 177.437 176.117 0.065 0.000 1.104 22 I CA -0.431 60.959 61.300 0.150 0.000 1.387 22 I CB 0.557 38.588 38.000 0.051 0.000 1.404 22 I HN 0.666 nan 8.210 nan 0.000 0.528 23 I N 3.857 124.448 120.570 0.035 0.000 2.400 23 I HA -0.020 4.149 4.170 -0.002 0.000 0.248 23 I C 1.075 177.186 176.117 -0.009 0.000 1.109 23 I CA 1.101 62.414 61.300 0.023 0.000 1.425 23 I CB -0.813 37.208 38.000 0.034 0.000 1.094 23 I HN 0.700 nan 8.210 nan 0.000 0.425 24 S N -0.007 115.668 115.700 -0.041 0.000 2.567 24 S HA 0.686 5.155 4.470 -0.002 0.000 0.270 24 S C -1.003 173.575 174.600 -0.037 0.000 1.152 24 S CA -0.818 57.364 58.200 -0.029 0.000 0.835 24 S CB 2.067 65.261 63.200 -0.009 0.000 1.115 24 S HN 0.028 nan 8.310 nan 0.000 0.459 25 I N 1.190 121.768 120.570 0.014 0.000 2.498 25 I HA 0.541 4.710 4.170 -0.002 0.000 0.290 25 I C -0.540 175.706 176.117 0.215 0.000 1.032 25 I CA -0.454 60.901 61.300 0.092 0.000 1.073 25 I CB 2.184 40.251 38.000 0.110 0.000 1.251 25 I HN 0.726 nan 8.210 nan 0.000 0.426 26 E N 4.142 124.455 120.200 0.190 0.000 2.312 26 E HA 0.856 5.204 4.350 -0.002 0.000 0.267 26 E C -1.189 175.388 176.600 -0.039 0.000 0.894 26 E CA -1.029 55.461 56.400 0.150 0.000 0.773 26 E CB 2.882 32.610 29.700 0.046 0.000 1.241 26 E HN 0.652 nan 8.360 nan 0.000 0.432 27 A N 0.374 123.022 122.820 -0.287 0.000 2.488 27 A HA 0.471 4.789 4.320 -0.002 0.000 0.298 27 A C 0.131 177.521 177.584 -0.322 0.000 1.044 27 A CA -0.602 51.127 52.037 -0.513 0.000 0.693 27 A CB 1.245 19.454 19.000 -1.318 0.000 1.272 27 A HN 0.678 nan 8.150 nan 0.000 0.402 28 T N -1.957 112.501 114.554 -0.160 0.000 3.001 28 T HA 0.203 4.551 4.350 -0.002 0.000 0.251 28 T C 0.115 174.833 174.700 0.031 0.000 1.040 28 T CA 0.777 62.844 62.100 -0.054 0.000 0.985 28 T CB -0.185 68.683 68.868 -0.000 0.000 1.011 28 T HN 0.679 nan 8.240 nan 0.000 0.509 29 Y N 2.745 122.934 120.300 -0.184 0.000 2.584 29 Y HA 0.344 4.893 4.550 -0.002 0.000 0.358 29 Y C -2.170 173.555 175.900 -0.292 0.000 1.028 29 Y CA -2.432 55.542 58.100 -0.211 0.000 1.148 29 Y CB 1.666 39.956 38.460 -0.283 0.000 1.126 29 Y HN -0.049 nan 8.280 nan 0.000 0.658 30 P HA -0.164 nan 4.420 nan 0.000 0.222 30 P C 0.832 177.892 177.300 -0.400 0.000 1.147 30 P CA 1.210 64.006 63.100 -0.506 0.000 0.790 30 P CB 0.239 31.693 31.700 -0.409 0.000 0.780 31 R N 0.222 120.341 120.500 -0.635 0.000 2.241 31 R HA -0.026 4.312 4.340 -0.002 0.000 0.224 31 R C 2.473 178.519 176.300 -0.424 0.000 1.101 31 R CA 1.339 57.125 56.100 -0.523 0.000 0.995 31 R CB -0.828 29.112 30.300 -0.600 0.000 0.870 31 R HN 0.356 nan 8.270 nan 0.000 0.463 32 M N -1.120 118.179 119.600 -0.502 0.000 2.619 32 M HA 0.079 4.558 4.480 -0.002 0.000 0.251 32 M C 0.005 176.275 176.300 -0.049 0.000 1.106 32 M CA 0.942 56.143 55.300 -0.164 0.000 1.086 32 M CB 0.533 33.113 32.600 -0.033 0.000 1.465 32 M HN -0.282 nan 8.290 nan 0.000 0.506 33 V N 3.085 122.978 119.914 -0.036 0.000 2.322 33 V HA 0.124 4.242 4.120 -0.002 0.000 0.258 33 V C 1.350 177.504 176.094 0.099 0.000 1.074 33 V CA -0.239 62.140 62.300 0.130 0.000 0.909 33 V CB 0.413 32.376 31.823 0.234 0.000 1.090 33 V HN 0.562 nan 8.190 nan 0.000 0.486 34 L N 3.262 124.554 121.223 0.115 0.000 2.265 34 L HA -0.110 4.229 4.340 -0.002 0.000 0.215 34 L C 2.298 179.215 176.870 0.079 0.000 1.117 34 L CA 1.710 56.603 54.840 0.088 0.000 0.782 34 L CB -0.626 41.500 42.059 0.111 0.000 0.914 34 L HN 0.832 nan 8.230 nan 0.000 0.441 35 T N -3.050 111.558 114.554 0.090 0.000 3.086 35 T HA 0.413 4.762 4.350 -0.002 0.000 0.250 35 T C 0.851 175.580 174.700 0.049 0.000 1.074 35 T CA 0.213 62.352 62.100 0.065 0.000 0.988 35 T CB 0.413 69.317 68.868 0.059 0.000 0.988 35 T HN 0.423 nan 8.240 nan 0.000 0.530 36 G N 0.976 109.814 108.800 0.063 0.000 3.434 36 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.686 36 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.686 36 G C -0.277 174.668 174.900 0.074 0.000 1.099 36 G CA -0.327 44.806 45.100 0.056 0.000 0.931 36 G HN 0.158 nan 8.290 nan 0.000 0.520 37 F N 2.003 121.941 119.950 -0.021 0.000 2.075 37 F HA -0.005 4.521 4.527 -0.002 0.000 0.297 37 F C 2.354 178.145 175.800 -0.016 0.000 1.113 37 F CA 2.361 60.351 58.000 -0.016 0.000 1.218 37 F CB 0.116 39.087 39.000 -0.049 0.000 0.984 37 F HN 0.521 nan 8.300 nan 0.000 0.472 38 E N 0.362 120.420 120.200 -0.237 0.000 2.118 38 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 38 E C 2.046 178.473 176.600 -0.290 0.000 0.992 38 E CA 1.636 57.845 56.400 -0.318 0.000 0.804 38 E CB -0.473 29.177 29.700 -0.083 0.000 0.741 38 E HN 0.583 nan 8.360 nan 0.000 0.458 39 Q N 0.536 120.225 119.800 -0.184 0.000 2.079 39 Q HA -0.054 4.284 4.340 -0.002 0.000 0.200 39 Q C 2.321 178.195 176.000 -0.210 0.000 0.974 39 Q CA 0.765 56.481 55.803 -0.146 0.000 0.840 39 Q CB -0.282 28.411 28.738 -0.074 0.000 0.898 39 Q HN 0.264 nan 8.270 nan 0.000 0.430 40 L N 0.600 121.678 121.223 -0.241 0.000 2.027 40 L HA -0.209 4.130 4.340 -0.002 0.000 0.206 40 L C 2.315 178.985 176.870 -0.334 0.000 1.074 40 L CA 1.569 56.257 54.840 -0.254 0.000 0.745 40 L CB -0.215 41.779 42.059 -0.110 0.000 0.898 40 L HN 0.132 nan 8.230 nan 0.000 0.433 41 K N 0.206 120.303 120.400 -0.505 0.000 2.063 41 K HA -0.298 4.020 4.320 -0.002 0.000 0.208 41 K C 2.306 178.740 176.600 -0.275 0.000 1.048 41 K CA 2.079 58.095 56.287 -0.451 0.000 0.928 41 K CB -0.182 31.905 32.500 -0.689 0.000 0.713 41 K HN 0.320 nan 8.250 nan 0.000 0.442 42 K N 0.342 120.591 120.400 -0.252 0.000 2.026 42 K HA -0.153 4.165 4.320 -0.002 0.000 0.208 42 K C 1.750 178.254 176.600 -0.159 0.000 1.048 42 K CA 1.526 57.715 56.287 -0.163 0.000 0.929 42 K CB 0.058 32.481 32.500 -0.128 0.000 0.713 42 K HN 0.154 nan 8.250 nan 0.000 0.439 43 E N 0.658 120.719 120.200 -0.232 0.000 2.107 43 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 43 E C 2.065 178.418 176.600 -0.411 0.000 0.982 43 E CA 0.909 57.111 56.400 -0.330 0.000 0.809 43 E CB 0.069 29.427 29.700 -0.570 0.000 0.756 43 E HN 0.410 nan 8.360 nan 0.000 0.459 44 L N 0.605 121.605 121.223 -0.372 0.000 2.416 44 L HA 0.075 4.414 4.340 -0.002 0.000 0.216 44 L C 0.845 177.640 176.870 -0.125 0.000 1.098 44 L CA 0.129 54.805 54.840 -0.273 0.000 0.840 44 L CB -0.097 41.796 42.059 -0.276 0.000 0.981 44 L HN -0.146 nan 8.230 nan 0.000 0.462 45 T N 0.916 115.403 114.554 -0.111 0.000 2.867 45 T HA 0.270 4.619 4.350 -0.002 0.000 0.297 45 T C 1.168 175.855 174.700 -0.022 0.000 0.989 45 T CA 1.053 63.118 62.100 -0.059 0.000 1.159 45 T CB 0.883 69.715 68.868 -0.060 0.000 0.928 45 T HN 0.584 nan 8.240 nan 0.000 0.538 46 G N 2.637 111.440 108.800 0.006 0.000 2.195 46 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.246 46 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.246 46 G C 0.205 175.132 174.900 0.045 0.000 0.984 46 G CA -0.276 44.841 45.100 0.028 0.000 0.633 46 G HN 0.573 nan 8.290 nan 0.000 0.525 47 K N 0.966 121.394 120.400 0.047 0.000 2.098 47 K HA 0.646 4.964 4.320 -0.002 0.000 0.257 47 K C 0.087 176.739 176.600 0.086 0.000 0.999 47 K CA -0.143 56.187 56.287 0.072 0.000 0.924 47 K CB 0.995 33.547 32.500 0.086 0.000 1.028 47 K HN 0.128 nan 8.250 nan 0.000 0.466 48 T N 1.944 116.548 114.554 0.084 0.000 2.824 48 T HA 0.374 4.723 4.350 -0.002 0.000 0.280 48 T C 0.394 175.141 174.700 0.079 0.000 0.995 48 T CA -0.725 61.422 62.100 0.078 0.000 1.009 48 T CB 0.754 69.653 68.868 0.051 0.000 0.955 48 T HN 0.200 nan 8.240 nan 0.000 0.452 49 I N 4.014 124.632 120.570 0.080 0.000 2.517 49 I HA 0.086 4.255 4.170 -0.002 0.000 0.285 49 I C 1.288 177.431 176.117 0.044 0.000 1.106 49 I CA 0.104 61.454 61.300 0.083 0.000 1.402 49 I CB 0.862 38.918 38.000 0.094 0.000 1.399 49 I HN 0.663 nan 8.210 nan 0.000 0.535 50 Q N 4.580 124.409 119.800 0.048 0.000 2.391 50 Q HA 0.290 4.629 4.340 -0.002 0.000 0.211 50 Q C 0.904 176.908 176.000 0.007 0.000 0.908 50 Q CA 0.217 56.033 55.803 0.022 0.000 0.920 50 Q CB 1.245 29.997 28.738 0.024 0.000 1.056 50 Q HN 0.905 nan 8.270 nan 0.000 0.523 51 G N 0.035 108.842 108.800 0.011 0.000 2.349 51 G HA2 0.451 4.410 3.960 -0.002 0.000 0.294 51 G HA3 0.451 4.410 3.960 -0.002 0.000 0.294 51 G C -1.783 173.089 174.900 -0.047 0.000 1.380 51 G CA -0.704 44.384 45.100 -0.021 0.000 0.811 51 G HN -0.041 nan 8.290 nan 0.000 0.519 52 I N 0.944 121.451 120.570 -0.105 0.000 2.512 52 I HA 0.563 4.732 4.170 -0.002 0.000 0.287 52 I C -0.029 175.983 176.117 -0.175 0.000 1.069 52 I CA -0.671 60.502 61.300 -0.212 0.000 1.056 52 I CB 1.024 38.837 38.000 -0.312 0.000 1.229 52 I HN 0.439 nan 8.210 nan 0.000 0.429 53 S N 5.688 121.289 115.700 -0.166 0.000 2.798 53 S HA 0.788 5.256 4.470 -0.002 0.000 0.312 53 S C -0.360 174.163 174.600 -0.128 0.000 1.122 53 S CA -0.776 57.352 58.200 -0.120 0.000 0.949 53 S CB 3.033 66.190 63.200 -0.073 0.000 1.235 53 S HN 0.640 nan 8.310 nan 0.000 0.552 54 R N 0.372 120.808 120.500 -0.107 0.000 2.643 54 R HA 0.625 4.964 4.340 -0.002 0.000 0.269 54 R C -2.022 174.187 176.300 -0.151 0.000 1.037 54 R CA -0.666 55.373 56.100 -0.100 0.000 0.894 54 R CB 1.465 31.705 30.300 -0.101 0.000 1.238 54 R HN 0.544 nan 8.270 nan 0.000 0.459 55 R N 2.327 122.712 120.500 -0.192 0.000 2.510 55 R HA 0.445 4.783 4.340 -0.002 0.000 0.294 55 R C 0.030 176.213 176.300 -0.194 0.000 1.056 55 R CA 0.768 56.628 56.100 -0.400 0.000 0.918 55 R CB 1.350 30.975 30.300 -1.125 0.000 1.187 55 R HN 0.911 nan 8.270 nan 0.000 0.437 56 G N 3.771 112.494 108.800 -0.129 0.000 2.611 56 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.301 56 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.301 56 G C 0.042 174.958 174.900 0.027 0.000 1.233 56 G CA 0.546 45.643 45.100 -0.006 0.000 0.993 56 G HN 0.596 nan 8.290 nan 0.000 0.553 57 K N 0.193 120.643 120.400 0.083 0.000 2.437 57 K HA 0.290 4.609 4.320 -0.002 0.000 0.198 57 K C -0.199 176.239 176.600 -0.270 0.000 1.024 57 K CA -0.031 56.190 56.287 -0.111 0.000 1.148 57 K CB 0.276 32.680 32.500 -0.159 0.000 0.860 57 K HN 0.400 nan 8.250 nan 0.000 0.515 58 Y N 0.927 121.199 120.300 -0.046 0.000 2.320 58 Y HA 0.240 4.789 4.550 -0.002 0.000 0.334 58 Y C 0.345 176.251 175.900 0.010 0.000 1.055 58 Y CA -0.849 57.288 58.100 0.061 0.000 1.143 58 Y CB 0.853 39.538 38.460 0.376 0.000 1.193 58 Y HN -0.136 nan 8.280 nan 0.000 0.477 59 L N 4.999 126.307 121.223 0.141 0.000 2.334 59 L HA 0.476 4.814 4.340 -0.002 0.000 0.277 59 L C -0.604 176.268 176.870 0.003 0.000 1.075 59 L CA -0.499 54.329 54.840 -0.020 0.000 0.804 59 L CB 1.027 43.026 42.059 -0.100 0.000 1.174 59 L HN 0.573 nan 8.230 nan 0.000 0.438 60 I N 2.748 123.238 120.570 -0.133 0.000 2.476 60 I HA 0.253 4.422 4.170 -0.002 0.000 0.281 60 I C -0.847 175.170 176.117 -0.166 0.000 1.040 60 I CA -0.254 61.012 61.300 -0.057 0.000 1.094 60 I CB 1.191 39.205 38.000 0.023 0.000 1.219 60 I HN 0.291 nan 8.210 nan 0.000 0.450 61 F N 4.323 124.213 119.950 -0.098 0.000 2.410 61 F HA 0.283 4.809 4.527 -0.003 0.000 0.348 61 F C 0.779 176.542 175.800 -0.062 0.000 1.106 61 F CA -0.298 57.640 58.000 -0.104 0.000 1.163 61 F CB 0.823 39.720 39.000 -0.172 0.000 1.129 61 F HN 0.387 nan 8.300 nan 0.000 0.516 62 E N 5.285 125.556 120.200 0.118 0.000 2.055 62 E HA 0.451 4.800 4.350 -0.002 0.000 0.274 62 E C -0.753 175.912 176.600 0.108 0.000 0.949 62 E CA -0.234 56.217 56.400 0.084 0.000 0.775 62 E CB 1.260 30.982 29.700 0.035 0.000 1.097 62 E HN 0.463 nan 8.360 nan 0.000 0.404 63 I N 2.071 122.720 120.570 0.132 0.000 2.509 63 I HA 0.492 4.661 4.170 -0.002 0.000 0.293 63 I C 0.920 177.154 176.117 0.195 0.000 1.020 63 I CA -0.591 60.793 61.300 0.140 0.000 1.088 63 I CB 1.775 39.835 38.000 0.100 0.000 1.267 63 I HN 0.758 nan 8.210 nan 0.000 0.430 64 G N 4.822 113.714 108.800 0.153 0.000 2.527 64 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.268 64 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.268 64 G C 0.009 174.948 174.900 0.064 0.000 1.175 64 G CA 0.790 45.980 45.100 0.150 0.000 0.962 64 G HN 0.703 nan 8.290 nan 0.000 0.560 65 D N 0.046 120.444 120.400 -0.004 0.000 2.473 65 D HA 0.206 4.844 4.640 -0.002 0.000 0.230 65 D C 1.302 177.537 176.300 -0.107 0.000 1.097 65 D CA 0.901 54.873 54.000 -0.048 0.000 0.861 65 D CB 0.361 41.128 40.800 -0.055 0.000 1.114 65 D HN 0.484 nan 8.370 nan 0.000 0.500 66 D N -0.644 119.616 120.400 -0.233 0.000 2.556 66 D HA 0.007 4.645 4.640 -0.002 0.000 0.237 66 D C -0.438 175.647 176.300 -0.358 0.000 1.296 66 D CA -0.293 53.522 54.000 -0.309 0.000 0.807 66 D CB -0.162 40.394 40.800 -0.407 0.000 1.084 66 D HN -0.003 nan 8.370 nan 0.000 0.510 67 F N 1.275 121.213 119.950 -0.020 0.000 2.450 67 F HA 0.567 5.092 4.527 -0.002 0.000 0.332 67 F C 0.725 176.507 175.800 -0.030 0.000 1.093 67 F CA -0.698 57.284 58.000 -0.031 0.000 1.003 67 F CB 1.504 40.483 39.000 -0.035 0.000 1.151 67 F HN -0.345 nan 8.300 nan 0.000 0.474 68 R N 2.996 123.605 120.500 0.182 0.000 2.502 68 R HA 0.383 4.721 4.340 -0.002 0.000 0.298 68 R C -1.792 174.512 176.300 0.008 0.000 1.018 68 R CA -0.917 55.225 56.100 0.070 0.000 0.899 68 R CB 2.057 32.366 30.300 0.016 0.000 1.181 68 R HN 0.534 nan 8.270 nan 0.000 0.444 69 L N 4.891 126.113 121.223 -0.001 0.000 2.255 69 L HA 0.407 4.746 4.340 -0.002 0.000 0.289 69 L C -0.495 176.361 176.870 -0.023 0.000 1.046 69 L CA -0.358 54.415 54.840 -0.111 0.000 0.816 69 L CB 0.581 42.441 42.059 -0.331 0.000 1.197 69 L HN 0.411 nan 8.230 nan 0.000 0.427 70 I N 4.090 124.617 120.570 -0.072 0.000 2.312 70 I HA 0.272 4.440 4.170 -0.002 0.000 0.291 70 I C 0.384 176.585 176.117 0.141 0.000 1.031 70 I CA 0.010 61.322 61.300 0.019 0.000 1.293 70 I CB 0.796 38.673 38.000 -0.205 0.000 1.403 70 I HN 0.643 nan 8.210 nan 0.000 0.484 71 S N 6.934 122.781 115.700 0.245 0.000 2.473 71 S HA 0.439 4.908 4.470 -0.002 0.000 0.307 71 S C -0.911 173.898 174.600 0.347 0.000 1.094 71 S CA -0.450 57.953 58.200 0.340 0.000 1.070 71 S CB 1.057 64.521 63.200 0.440 0.000 1.019 71 S HN 0.625 nan 8.310 nan 0.000 0.480 72 H N 5.346 124.567 119.070 0.252 0.000 2.589 72 H HA 0.412 4.966 4.556 -0.003 0.000 0.335 72 H C 0.413 175.848 175.328 0.179 0.000 1.019 72 H CA -0.520 55.584 56.048 0.094 0.000 1.213 72 H CB 1.402 31.115 29.762 -0.081 0.000 1.472 72 H HN 0.701 nan 8.280 nan 0.000 0.508 73 L N 3.776 125.140 121.223 0.235 0.000 2.418 73 L HA -0.001 4.338 4.340 -0.002 0.000 0.218 73 L C 1.520 178.617 176.870 0.378 0.000 1.125 73 L CA 0.064 55.116 54.840 0.353 0.000 0.835 73 L CB -0.160 42.049 42.059 0.249 0.000 0.953 73 L HN 0.549 nan 8.230 nan 0.000 0.454 74 R N -0.749 120.080 120.500 0.549 0.000 3.835 74 R HA -0.278 4.061 4.340 -0.002 0.000 0.455 74 R C 1.447 177.914 176.300 0.277 0.000 0.241 74 R CA 1.896 58.241 56.100 0.409 0.000 1.439 74 R CB -1.527 28.988 30.300 0.359 0.000 0.987 74 R HN 0.125 nan 8.270 nan 0.000 0.570 75 M N 1.129 120.892 119.600 0.273 0.000 2.287 75 M HA 0.007 4.485 4.480 -0.002 0.000 0.266 75 M C 1.034 177.378 176.300 0.073 0.000 1.079 75 M CA 1.681 57.085 55.300 0.173 0.000 1.146 75 M CB -0.399 32.331 32.600 0.216 0.000 1.374 75 M HN 0.348 nan 8.290 nan 0.000 0.435 76 E N -0.425 119.793 120.200 0.029 0.000 2.676 76 E HA 0.251 4.599 4.350 -0.002 0.000 0.222 76 E C 0.527 177.080 176.600 -0.080 0.000 0.968 76 E CA -0.029 56.339 56.400 -0.055 0.000 1.090 76 E CB 0.486 30.094 29.700 -0.154 0.000 1.066 76 E HN 0.290 nan 8.360 nan 0.000 0.496 77 G N 1.590 110.396 108.800 0.009 0.000 2.353 77 G HA2 0.168 4.126 3.960 -0.002 0.000 0.239 77 G HA3 0.168 4.126 3.960 -0.002 0.000 0.239 77 G C -0.123 174.701 174.900 -0.128 0.000 1.295 77 G CA 0.175 45.235 45.100 -0.067 0.000 0.884 77 G HN -0.097 nan 8.290 nan 0.000 0.537 78 K N 1.167 121.330 120.400 -0.395 0.000 2.501 78 K HA 0.301 4.620 4.320 -0.002 0.000 0.252 78 K C -1.632 174.833 176.600 -0.226 0.000 0.934 78 K CA -0.655 55.521 56.287 -0.184 0.000 0.797 78 K CB 2.269 34.686 32.500 -0.139 0.000 1.270 78 K HN 0.512 nan 8.250 nan 0.000 0.431 79 Y N 1.442 121.811 120.300 0.116 0.000 2.420 79 Y HA 0.487 5.035 4.550 -0.003 0.000 0.334 79 Y C 0.123 176.094 175.900 0.119 0.000 1.094 79 Y CA -0.491 57.724 58.100 0.192 0.000 1.126 79 Y CB 1.781 40.423 38.460 0.304 0.000 1.217 79 Y HN 0.519 nan 8.280 nan 0.000 0.462 80 R N 1.957 122.640 120.500 0.305 0.000 2.643 80 R HA 0.670 5.009 4.340 -0.002 0.000 0.269 80 R C -2.464 173.957 176.300 0.201 0.000 1.037 80 R CA -0.862 55.353 56.100 0.192 0.000 0.894 80 R CB 1.075 31.436 30.300 0.102 0.000 1.238 80 R HN 0.670 nan 8.270 nan 0.000 0.459 81 L N 2.476 123.798 121.223 0.165 0.000 2.272 81 L HA 0.762 5.100 4.340 -0.002 0.000 0.289 81 L C -0.229 176.714 176.870 0.121 0.000 1.032 81 L CA -0.568 54.373 54.840 0.168 0.000 0.810 81 L CB 1.654 43.803 42.059 0.151 0.000 1.205 81 L HN 0.941 nan 8.230 nan 0.000 0.422 82 A N 1.774 124.666 122.820 0.119 0.000 2.437 82 A HA 0.811 5.129 4.320 -0.002 0.000 0.292 82 A C -0.123 177.510 177.584 0.081 0.000 1.173 82 A CA -0.536 51.550 52.037 0.082 0.000 0.785 82 A CB 1.463 20.499 19.000 0.060 0.000 1.351 82 A HN 0.614 nan 8.150 nan 0.000 0.431 83 T N -0.701 113.888 114.554 0.058 0.000 2.860 83 T HA 0.368 4.716 4.350 -0.002 0.000 0.299 83 T C 1.093 175.822 174.700 0.048 0.000 1.045 83 T CA -0.337 61.795 62.100 0.053 0.000 1.071 83 T CB 0.147 69.037 68.868 0.037 0.000 0.985 83 T HN 0.438 nan 8.240 nan 0.000 0.537 84 L N 0.846 122.097 121.223 0.048 0.000 2.265 84 L HA -0.016 4.323 4.340 -0.002 0.000 0.215 84 L C 2.141 179.025 176.870 0.022 0.000 1.117 84 L CA 1.351 56.213 54.840 0.037 0.000 0.782 84 L CB -0.479 41.603 42.059 0.039 0.000 0.914 84 L HN 0.835 nan 8.230 nan 0.000 0.441 85 D N -0.100 120.313 120.400 0.021 0.000 2.342 85 D HA 0.050 4.689 4.640 -0.002 0.000 0.221 85 D C 0.738 177.042 176.300 0.007 0.000 1.101 85 D CA -0.139 53.868 54.000 0.012 0.000 0.837 85 D CB 0.076 40.883 40.800 0.011 0.000 0.938 85 D HN 0.058 nan 8.370 nan 0.000 0.508 86 A N 2.332 125.159 122.820 0.011 0.000 2.540 86 A HA 0.350 4.669 4.320 -0.002 0.000 0.239 86 A C -1.765 175.814 177.584 -0.007 0.000 1.061 86 A CA -0.781 51.259 52.037 0.005 0.000 0.758 86 A CB -0.255 18.752 19.000 0.012 0.000 0.991 86 A HN 0.220 nan 8.150 nan 0.000 0.502 87 P HA 0.182 nan 4.420 nan 0.000 0.275 87 P C -0.554 176.725 177.300 -0.036 0.000 1.228 87 P CA -0.393 62.692 63.100 -0.024 0.000 0.786 87 P CB 0.576 32.261 31.700 -0.025 0.000 0.927 88 R N 2.004 122.477 120.500 -0.046 0.000 2.543 88 R HA 0.205 4.543 4.340 -0.002 0.000 0.277 88 R C 0.488 176.737 176.300 -0.085 0.000 1.074 88 R CA 0.137 56.198 56.100 -0.065 0.000 1.076 88 R CB 0.399 30.659 30.300 -0.067 0.000 0.993 88 R HN 0.565 nan 8.270 nan 0.000 0.459 89 E N 1.340 121.474 120.200 -0.109 0.000 2.202 89 E HA 0.104 4.452 4.350 -0.002 0.000 0.272 89 E C 0.658 177.135 176.600 -0.205 0.000 0.951 89 E CA -0.525 55.794 56.400 -0.136 0.000 0.813 89 E CB 1.992 31.620 29.700 -0.119 0.000 1.151 89 E HN 0.350 nan 8.360 nan 0.000 0.398 90 K N 1.322 121.562 120.400 -0.267 0.000 2.107 90 K HA -0.220 4.099 4.320 -0.002 0.000 0.211 90 K C 0.869 177.125 176.600 -0.574 0.000 1.049 90 K CA 1.531 57.557 56.287 -0.434 0.000 0.927 90 K CB 0.026 32.179 32.500 -0.579 0.000 0.714 90 K HN 0.526 nan 8.250 nan 0.000 0.452 91 H N 0.409 119.323 119.070 -0.260 0.000 2.507 91 H HA 0.148 4.703 4.556 -0.002 0.000 0.294 91 H C -0.612 174.243 175.328 -0.788 0.000 1.064 91 H CA -0.241 55.542 56.048 -0.441 0.000 1.138 91 H CB 0.067 29.623 29.762 -0.345 0.000 1.515 91 H HN 0.175 nan 8.280 nan 0.000 0.547 92 D N 0.523 120.642 120.400 -0.469 0.000 2.350 92 D HA 0.051 4.689 4.640 -0.002 0.000 0.249 92 D C 1.159 177.193 176.300 -0.445 0.000 1.119 92 D CA 0.153 53.898 54.000 -0.425 0.000 0.886 92 D CB 1.189 41.861 40.800 -0.213 0.000 1.195 92 D HN 0.370 nan 8.370 nan 0.000 0.437 93 H N 0.910 119.931 119.070 -0.082 0.000 2.657 93 H HA 0.311 4.865 4.556 -0.002 0.000 0.262 93 H C 0.176 175.431 175.328 -0.121 0.000 0.965 93 H CA 0.319 56.337 56.048 -0.051 0.000 1.184 93 H CB 1.184 30.970 29.762 0.041 0.000 1.443 93 H HN 0.197 nan 8.280 nan 0.000 0.462 94 L N 0.049 121.260 121.223 -0.019 0.000 2.393 94 L HA 0.537 4.876 4.340 -0.002 0.000 0.260 94 L C -0.426 176.429 176.870 -0.024 0.000 1.002 94 L CA -0.624 54.129 54.840 -0.145 0.000 0.818 94 L CB 3.025 44.789 42.059 -0.491 0.000 1.369 94 L HN -0.095 nan 8.230 nan 0.000 0.412 95 T N 1.662 116.222 114.554 0.009 0.000 2.993 95 T HA 0.514 4.862 4.350 -0.002 0.000 0.312 95 T C -1.452 173.273 174.700 0.042 0.000 1.115 95 T CA -0.417 61.713 62.100 0.050 0.000 1.027 95 T CB 1.469 70.343 68.868 0.009 0.000 1.116 95 T HN 0.596 nan 8.240 nan 0.000 0.464 96 M N 4.703 124.290 119.600 -0.022 0.000 2.066 96 M HA 0.493 4.971 4.480 -0.002 0.000 0.340 96 M C -0.721 175.251 176.300 -0.548 0.000 1.053 96 M CA -0.570 54.594 55.300 -0.227 0.000 0.983 96 M CB 0.493 32.954 32.600 -0.233 0.000 1.520 96 M HN 0.433 nan 8.290 nan 0.000 0.428 97 K N 4.191 124.340 120.400 -0.418 0.000 2.201 97 K HA 0.485 4.803 4.320 -0.002 0.000 0.278 97 K C -1.296 175.048 176.600 -0.427 0.000 1.027 97 K CA -0.218 55.851 56.287 -0.363 0.000 0.909 97 K CB 1.141 33.564 32.500 -0.128 0.000 1.062 97 K HN 0.403 nan 8.250 nan 0.000 0.465 98 F N -0.139 119.838 119.950 0.046 0.000 2.611 98 F HA 0.365 4.891 4.527 -0.003 0.000 0.374 98 F C 1.442 177.261 175.800 0.031 0.000 1.110 98 F CA -0.887 57.135 58.000 0.037 0.000 1.090 98 F CB 0.361 39.385 39.000 0.039 0.000 1.388 98 F HN 0.536 nan 8.300 nan 0.000 0.501 99 A N -0.146 122.826 122.820 0.254 0.000 1.930 99 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 99 A C 0.767 178.421 177.584 0.117 0.000 1.175 99 A CA 1.966 54.086 52.037 0.137 0.000 0.627 99 A CB -1.019 18.040 19.000 0.099 0.000 0.815 99 A HN 0.747 nan 8.150 nan 0.000 0.443 100 D N -2.905 117.576 120.400 0.135 0.000 2.696 100 D HA 0.477 5.116 4.640 -0.002 0.000 0.269 100 D C 0.327 176.702 176.300 0.126 0.000 1.319 100 D CA 0.484 54.544 54.000 0.101 0.000 0.826 100 D CB 0.139 40.977 40.800 0.063 0.000 1.086 100 D HN 0.551 nan 8.370 nan 0.000 0.481 101 G N -0.018 108.894 108.800 0.186 0.000 2.320 101 G HA2 0.444 4.403 3.960 -0.002 0.000 0.297 101 G HA3 0.444 4.403 3.960 -0.002 0.000 0.297 101 G C -2.197 172.864 174.900 0.268 0.000 1.344 101 G CA -0.960 44.261 45.100 0.203 0.000 0.851 101 G HN 0.336 nan 8.290 nan 0.000 0.567 102 Q N -1.267 118.662 119.800 0.216 0.000 2.416 102 Q HA 0.737 5.076 4.340 -0.002 0.000 0.281 102 Q C -1.831 174.278 176.000 0.181 0.000 1.067 102 Q CA -1.120 54.744 55.803 0.101 0.000 0.809 102 Q CB 2.714 31.458 28.738 0.009 0.000 1.418 102 Q HN 0.995 nan 8.270 nan 0.000 0.411 103 L N 2.711 124.019 121.223 0.142 0.000 2.280 103 L HA 0.566 4.905 4.340 -0.002 0.000 0.287 103 L C -1.580 175.446 176.870 0.260 0.000 1.023 103 L CA -0.409 54.603 54.840 0.285 0.000 0.819 103 L CB 1.009 43.297 42.059 0.382 0.000 1.212 103 L HN 0.721 nan 8.230 nan 0.000 0.420 104 I N 5.290 126.019 120.570 0.264 0.000 2.377 104 I HA 0.271 4.440 4.170 -0.002 0.000 0.293 104 I C -1.199 175.051 176.117 0.221 0.000 0.987 104 I CA -0.780 60.632 61.300 0.187 0.000 1.185 104 I CB 1.478 39.522 38.000 0.072 0.000 1.341 104 I HN 0.549 nan 8.210 nan 0.000 0.455 105 Y N 6.149 126.449 120.300 -0.000 0.000 2.331 105 Y HA 0.741 5.289 4.550 -0.002 0.000 0.338 105 Y C -0.366 175.408 175.900 -0.211 0.000 0.992 105 Y CA -0.711 57.262 58.100 -0.213 0.000 1.121 105 Y CB 1.282 39.569 38.460 -0.289 0.000 1.184 105 Y HN 0.616 nan 8.280 nan 0.000 0.469 106 A N 4.682 126.950 122.820 -0.920 0.000 2.401 106 A HA 0.660 4.978 4.320 -0.002 0.000 0.310 106 A C -1.692 175.384 177.584 -0.845 0.000 1.075 106 A CA -0.557 51.040 52.037 -0.734 0.000 0.746 106 A CB 1.334 20.077 19.000 -0.429 0.000 1.277 106 A HN 0.659 nan 8.150 nan 0.000 0.425 107 D N 2.038 122.143 120.400 -0.491 0.000 2.333 107 D HA 0.188 4.826 4.640 -0.002 0.000 0.225 107 D C 0.658 176.859 176.300 -0.166 0.000 1.345 107 D CA -0.326 53.519 54.000 -0.258 0.000 0.971 107 D CB 1.448 42.228 40.800 -0.033 0.000 1.451 107 D HN 0.112 nan 8.370 nan 0.000 0.561 108 V N 4.406 124.096 119.914 -0.374 0.000 2.282 108 V HA -0.228 3.891 4.120 -0.002 0.000 0.249 108 V C 2.242 178.033 176.094 -0.504 0.000 1.057 108 V CA 1.753 63.644 62.300 -0.682 0.000 1.032 108 V CB -0.272 31.144 31.823 -0.678 0.000 0.645 108 V HN 0.515 nan 8.190 nan 0.000 0.447 109 R N -0.458 119.745 120.500 -0.495 0.000 2.299 109 R HA 0.092 4.430 4.340 -0.002 0.000 0.197 109 R C 0.811 176.742 176.300 -0.616 0.000 0.971 109 R CA 0.018 55.694 56.100 -0.706 0.000 1.030 109 R CB -0.093 29.483 30.300 -1.208 0.000 0.932 109 R HN 0.456 nan 8.270 nan 0.000 0.477 110 K N -0.741 119.468 120.400 -0.318 0.000 3.088 110 K HA -0.190 4.128 4.320 -0.002 0.000 0.273 110 K C -0.050 176.649 176.600 0.164 0.000 1.111 110 K CA 0.465 56.651 56.287 -0.169 0.000 0.803 110 K CB -1.043 31.234 32.500 -0.372 0.000 1.226 110 K HN 0.117 nan 8.250 nan 0.000 0.485 111 F N 0.132 120.111 119.950 0.050 0.000 2.473 111 F HA 0.105 4.631 4.527 -0.002 0.000 0.294 111 F C 2.156 178.027 175.800 0.118 0.000 1.103 111 F CA 0.538 58.579 58.000 0.069 0.000 1.442 111 F CB -0.592 38.438 39.000 0.049 0.000 1.097 111 F HN 0.145 nan 8.300 nan 0.000 0.547 112 G N 0.481 109.509 108.800 0.381 0.000 2.562 112 G HA2 0.332 4.291 3.960 -0.002 0.000 0.233 112 G HA3 0.332 4.291 3.960 -0.002 0.000 0.233 112 G C -0.055 174.990 174.900 0.241 0.000 1.266 112 G CA 0.332 45.649 45.100 0.361 0.000 0.852 112 G HN 0.274 nan 8.290 nan 0.000 0.581 113 T N -1.974 112.719 114.554 0.232 0.000 2.903 113 T HA 0.583 4.931 4.350 -0.002 0.000 0.299 113 T C -1.547 173.391 174.700 0.396 0.000 1.093 113 T CA -0.924 61.316 62.100 0.234 0.000 1.002 113 T CB 1.938 70.947 68.868 0.234 0.000 1.127 113 T HN 0.515 nan 8.240 nan 0.000 0.488 114 W N 0.834 122.161 121.300 0.045 0.000 2.785 114 W HA 0.676 5.335 4.660 -0.002 0.000 0.333 114 W C -0.515 176.039 176.519 0.058 0.000 1.062 114 W CA -0.783 56.589 57.345 0.045 0.000 1.233 114 W CB 1.765 31.226 29.460 0.002 0.000 1.413 114 W HN 0.862 nan 8.180 nan 0.000 0.489 115 E N 2.772 123.091 120.200 0.199 0.000 2.278 115 E HA 0.335 4.683 4.350 -0.002 0.000 0.272 115 E C -1.639 174.955 176.600 -0.009 0.000 0.890 115 E CA -1.156 55.303 56.400 0.099 0.000 0.770 115 E CB 2.670 32.421 29.700 0.085 0.000 1.212 115 E HN 0.195 nan 8.360 nan 0.000 0.415 116 L N 5.945 127.169 121.223 0.001 0.000 2.272 116 L HA 0.585 4.923 4.340 -0.002 0.000 0.289 116 L C -0.851 176.023 176.870 0.006 0.000 1.032 116 L CA -0.183 54.638 54.840 -0.032 0.000 0.810 116 L CB 0.437 42.456 42.059 -0.066 0.000 1.205 116 L HN 0.563 nan 8.230 nan 0.000 0.422 117 I N 0.903 121.479 120.570 0.010 0.000 3.264 117 I HA 0.753 4.921 4.170 -0.002 0.000 0.315 117 I C -0.358 175.804 176.117 0.076 0.000 1.154 117 I CA -0.789 60.526 61.300 0.025 0.000 0.962 117 I CB 2.120 40.080 38.000 -0.066 0.000 1.265 117 I HN 0.580 nan 8.210 nan 0.000 0.463 118 S N 0.423 116.147 115.700 0.039 0.000 2.652 118 S HA 0.305 4.773 4.470 -0.002 0.000 0.270 118 S C 0.812 175.398 174.600 -0.023 0.000 1.243 118 S CA 0.043 58.240 58.200 -0.006 0.000 0.999 118 S CB 1.326 64.499 63.200 -0.045 0.000 0.973 118 S HN 0.742 nan 8.310 nan 0.000 0.544 119 T N 1.600 116.126 114.554 -0.046 0.000 2.699 119 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 119 T C 1.230 175.921 174.700 -0.015 0.000 1.036 119 T CA 2.094 64.177 62.100 -0.028 0.000 1.147 119 T CB -0.781 68.061 68.868 -0.043 0.000 0.862 119 T HN 0.936 nan 8.240 nan 0.000 0.446 120 D N 0.854 121.241 120.400 -0.022 0.000 2.363 120 D HA -0.051 4.588 4.640 -0.002 0.000 0.226 120 D C 1.559 177.862 176.300 0.004 0.000 1.020 120 D CA 0.435 54.431 54.000 -0.007 0.000 0.892 120 D CB -0.392 40.400 40.800 -0.014 0.000 0.900 120 D HN 0.407 nan 8.370 nan 0.000 0.531 121 Q N -0.150 119.650 119.800 0.001 0.000 2.319 121 Q HA 0.140 4.478 4.340 -0.002 0.000 0.209 121 Q C 1.899 177.907 176.000 0.014 0.000 0.884 121 Q CA -0.087 55.722 55.803 0.011 0.000 0.938 121 Q CB 0.903 29.646 28.738 0.007 0.000 1.098 121 Q HN 0.141 nan 8.270 nan 0.000 0.517 122 V N 1.221 121.139 119.914 0.007 0.000 2.261 122 V HA -0.283 3.835 4.120 -0.002 0.000 0.246 122 V C 2.164 178.340 176.094 0.138 0.000 1.047 122 V CA 1.685 63.998 62.300 0.022 0.000 1.015 122 V CB -0.487 31.383 31.823 0.079 0.000 0.642 122 V HN 0.381 nan 8.190 nan 0.000 0.446 123 L N -0.334 120.973 121.223 0.140 0.000 2.012 123 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 123 L C 0.125 177.072 176.870 0.129 0.000 1.073 123 L CA 1.904 56.842 54.840 0.163 0.000 0.748 123 L CB -1.896 40.221 42.059 0.097 0.000 0.891 123 L HN 0.372 nan 8.230 nan 0.000 0.431 124 P HA -0.211 nan 4.420 nan 0.000 0.217 124 P C 1.416 178.723 177.300 0.012 0.000 1.150 124 P CA 1.192 64.316 63.100 0.041 0.000 0.832 124 P CB -0.069 31.649 31.700 0.029 0.000 0.787 125 Y N -0.594 119.609 120.300 -0.163 0.000 2.128 125 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 125 Y C 1.861 177.525 175.900 -0.394 0.000 1.154 125 Y CA 1.712 59.616 58.100 -0.327 0.000 1.149 125 Y CB -0.863 37.280 38.460 -0.528 0.000 0.976 125 Y HN -0.177 nan 8.280 nan 0.000 0.505 126 F N -0.450 119.543 119.950 0.071 0.000 2.367 126 F HA -0.087 4.438 4.527 -0.003 0.000 0.298 126 F C 2.064 177.816 175.800 -0.080 0.000 1.094 126 F CA 0.832 58.798 58.000 -0.057 0.000 1.409 126 F CB -0.642 38.357 39.000 -0.002 0.000 1.064 126 F HN 0.052 nan 8.300 nan 0.000 0.528 127 L N -0.115 121.163 121.223 0.093 0.000 2.056 127 L HA -0.213 4.126 4.340 -0.002 0.000 0.207 127 L C 2.524 179.387 176.870 -0.011 0.000 1.078 127 L CA 1.381 56.250 54.840 0.048 0.000 0.749 127 L CB -0.570 41.513 42.059 0.041 0.000 0.901 127 L HN 0.072 nan 8.230 nan 0.000 0.433 128 K N 0.186 120.539 120.400 -0.079 0.000 2.147 128 K HA -0.159 4.159 4.320 -0.002 0.000 0.205 128 K C 1.931 178.453 176.600 -0.130 0.000 1.049 128 K CA 1.028 57.245 56.287 -0.116 0.000 0.936 128 K CB 0.212 32.607 32.500 -0.175 0.000 0.722 128 K HN 0.061 nan 8.250 nan 0.000 0.446 129 K N 0.866 121.161 120.400 -0.174 0.000 2.432 129 K HA -0.032 4.287 4.320 -0.002 0.000 0.196 129 K C 0.172 176.776 176.600 0.005 0.000 1.038 129 K CA 0.560 56.781 56.287 -0.110 0.000 0.986 129 K CB 0.127 32.551 32.500 -0.128 0.000 0.782 129 K HN 0.191 nan 8.250 nan 0.000 0.485 130 K N 0.812 121.223 120.400 0.019 0.000 3.129 130 K HA -0.153 4.166 4.320 -0.002 0.000 0.273 130 K C -0.242 176.401 176.600 0.072 0.000 1.123 130 K CA 0.332 56.647 56.287 0.048 0.000 0.800 130 K CB -1.257 31.269 32.500 0.044 0.000 1.238 130 K HN 0.082 nan 8.250 nan 0.000 0.492 131 I N 1.268 121.891 120.570 0.090 0.000 2.648 131 I HA 0.009 4.178 4.170 -0.002 0.000 0.284 131 I C 1.808 177.948 176.117 0.039 0.000 1.153 131 I CA 0.630 61.980 61.300 0.084 0.000 1.426 131 I CB -0.075 37.983 38.000 0.096 0.000 1.381 131 I HN 0.252 nan 8.210 nan 0.000 0.571 132 G N 7.651 116.459 108.800 0.013 0.000 2.553 132 G HA2 0.414 4.372 3.960 -0.002 0.000 0.278 132 G HA3 0.414 4.372 3.960 -0.002 0.000 0.278 132 G C -2.438 172.423 174.900 -0.065 0.000 1.349 132 G CA -0.709 44.382 45.100 -0.015 0.000 1.037 132 G HN 0.497 nan 8.290 nan 0.000 0.508 133 P HA 0.152 nan 4.420 nan 0.000 0.272 133 P C -0.371 176.809 177.300 -0.200 0.000 1.230 133 P CA -0.258 62.784 63.100 -0.098 0.000 0.788 133 P CB 0.969 32.663 31.700 -0.010 0.000 0.949 134 E N 2.265 122.371 120.200 -0.158 0.000 2.398 134 E HA 0.081 4.430 4.350 -0.002 0.000 0.263 134 E C -1.708 174.744 176.600 -0.247 0.000 1.046 134 E CA -1.649 54.638 56.400 -0.189 0.000 0.908 134 E CB -0.155 29.463 29.700 -0.136 0.000 0.963 134 E HN 0.364 nan 8.360 nan 0.000 0.431 135 P HA 0.020 nan 4.420 nan 0.000 0.230 135 P C -0.604 176.552 177.300 -0.241 0.000 1.791 135 P CA 0.020 62.907 63.100 -0.356 0.000 1.020 135 P CB -0.433 31.045 31.700 -0.370 0.000 1.977 136 T N -2.515 111.948 114.554 -0.153 0.000 2.906 136 T HA 0.326 4.674 4.350 -0.002 0.000 0.295 136 T C 0.747 175.394 174.700 -0.089 0.000 1.075 136 T CA -0.602 61.408 62.100 -0.150 0.000 1.005 136 T CB 0.858 69.690 68.868 -0.060 0.000 1.136 136 T HN -0.116 nan 8.240 nan 0.000 0.498 137 Y N 0.677 120.997 120.300 0.033 0.000 2.274 137 Y HA -0.021 4.527 4.550 -0.002 0.000 0.290 137 Y C 2.412 178.353 175.900 0.068 0.000 1.145 137 Y CA 1.460 59.596 58.100 0.062 0.000 1.203 137 Y CB -0.554 37.931 38.460 0.042 0.000 0.984 137 Y HN 0.712 nan 8.280 nan 0.000 0.533 138 E N -0.291 120.016 120.200 0.177 0.000 2.072 138 E HA -0.130 4.219 4.350 -0.002 0.000 0.190 138 E C 1.462 178.121 176.600 0.098 0.000 0.982 138 E CA 1.610 58.079 56.400 0.115 0.000 0.803 138 E CB -0.176 29.568 29.700 0.073 0.000 0.755 138 E HN 0.397 nan 8.360 nan 0.000 0.453 139 D N -0.928 119.525 120.400 0.088 0.000 2.324 139 D HA 0.040 4.679 4.640 -0.002 0.000 0.212 139 D C -0.253 176.148 176.300 0.167 0.000 0.984 139 D CA 0.124 54.175 54.000 0.085 0.000 0.885 139 D CB 0.088 40.903 40.800 0.025 0.000 0.996 139 D HN 0.086 nan 8.370 nan 0.000 0.505 140 F N 2.261 122.194 119.950 -0.029 0.000 2.462 140 F HA 0.093 4.618 4.527 -0.002 0.000 0.354 140 F C 0.094 175.978 175.800 0.139 0.000 1.192 140 F CA -1.128 56.855 58.000 -0.028 0.000 1.173 140 F CB 0.268 39.145 39.000 -0.205 0.000 1.402 140 F HN -0.268 nan 8.300 nan 0.000 0.595 141 D N 4.705 125.230 120.400 0.209 0.000 2.339 141 D HA -0.045 4.594 4.640 -0.002 0.000 0.256 141 D C 1.099 177.335 176.300 -0.106 0.000 1.214 141 D CA 0.221 54.251 54.000 0.049 0.000 0.877 141 D CB 1.080 41.928 40.800 0.081 0.000 1.111 141 D HN 0.702 nan 8.370 nan 0.000 0.478 142 E N 3.333 123.322 120.200 -0.352 0.000 2.153 142 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 142 E C 1.158 177.703 176.600 -0.092 0.000 0.988 142 E CA 0.974 57.092 56.400 -0.471 0.000 0.811 142 E CB 0.291 29.526 29.700 -0.775 0.000 0.746 142 E HN 0.473 nan 8.360 nan 0.000 0.466 143 K N 0.144 120.509 120.400 -0.058 0.000 2.026 143 K HA -0.163 4.156 4.320 -0.002 0.000 0.208 143 K C 2.260 178.885 176.600 0.041 0.000 1.048 143 K CA 1.121 57.405 56.287 -0.006 0.000 0.929 143 K CB -0.197 32.298 32.500 -0.007 0.000 0.713 143 K HN 0.139 nan 8.250 nan 0.000 0.439 144 L N 0.782 122.053 121.223 0.079 0.000 2.093 144 L HA -0.074 4.264 4.340 -0.002 0.000 0.208 144 L C 2.010 178.982 176.870 0.171 0.000 1.085 144 L CA 1.286 56.193 54.840 0.113 0.000 0.755 144 L CB -0.468 41.671 42.059 0.133 0.000 0.904 144 L HN 0.109 nan 8.230 nan 0.000 0.435 145 F N 0.436 120.405 119.950 0.032 0.000 2.065 145 F HA -0.327 4.199 4.527 -0.002 0.000 0.298 145 F C 2.805 178.615 175.800 0.017 0.000 1.112 145 F CA 2.017 60.053 58.000 0.059 0.000 1.212 145 F CB -0.165 38.846 39.000 0.018 0.000 0.975 145 F HN 0.074 nan 8.300 nan 0.000 0.476 146 R N 0.416 120.903 120.500 -0.022 0.000 2.091 146 R HA -0.192 4.146 4.340 -0.002 0.000 0.238 146 R C 2.148 178.392 176.300 -0.093 0.000 1.136 146 R CA 1.890 57.913 56.100 -0.128 0.000 0.959 146 R CB -0.348 29.927 30.300 -0.042 0.000 0.856 146 R HN 0.284 nan 8.270 nan 0.000 0.437 147 E N 0.738 120.923 120.200 -0.025 0.000 2.077 147 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 147 E C 1.873 178.476 176.600 0.004 0.000 0.989 147 E CA 1.249 57.647 56.400 -0.004 0.000 0.800 147 E CB -0.017 29.696 29.700 0.022 0.000 0.746 147 E HN 0.418 nan 8.360 nan 0.000 0.452 148 K N 0.357 120.762 120.400 0.009 0.000 2.097 148 K HA -0.021 4.298 4.320 -0.002 0.000 0.205 148 K C 2.355 178.979 176.600 0.040 0.000 1.050 148 K CA 0.621 56.938 56.287 0.050 0.000 0.938 148 K CB -0.089 32.452 32.500 0.068 0.000 0.718 148 K HN 0.093 nan 8.250 nan 0.000 0.442 149 L N 0.451 121.609 121.223 -0.109 0.000 2.093 149 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 149 L C 2.387 179.245 176.870 -0.021 0.000 1.085 149 L CA 1.139 55.915 54.840 -0.107 0.000 0.755 149 L CB -0.304 41.564 42.059 -0.319 0.000 0.904 149 L HN 0.127 nan 8.230 nan 0.000 0.435 150 R N 0.242 120.721 120.500 -0.034 0.000 2.148 150 R HA -0.109 4.230 4.340 -0.002 0.000 0.227 150 R C 1.871 178.178 176.300 0.012 0.000 1.103 150 R CA 0.900 56.992 56.100 -0.012 0.000 0.983 150 R CB -0.073 30.217 30.300 -0.018 0.000 0.874 150 R HN 0.336 nan 8.270 nan 0.000 0.451 151 K N -0.142 120.276 120.400 0.030 0.000 2.444 151 K HA 0.086 4.404 4.320 -0.002 0.000 0.193 151 K C 0.535 177.159 176.600 0.041 0.000 1.024 151 K CA 0.015 56.323 56.287 0.035 0.000 1.077 151 K CB 0.613 33.139 32.500 0.043 0.000 0.833 151 K HN -0.093 nan 8.250 nan 0.000 0.517 152 S N 0.047 115.785 115.700 0.064 0.000 2.578 152 S HA 0.196 4.665 4.470 -0.002 0.000 0.301 152 S C 0.712 175.324 174.600 0.020 0.000 1.091 152 S CA -0.737 57.487 58.200 0.040 0.000 1.032 152 S CB 1.414 64.671 63.200 0.095 0.000 1.064 152 S HN 0.258 nan 8.310 nan 0.000 0.508 153 T N 0.194 114.737 114.554 -0.019 0.000 3.044 153 T HA 0.364 4.712 4.350 -0.002 0.000 0.260 153 T C 0.235 174.921 174.700 -0.023 0.000 1.019 153 T CA -0.285 61.807 62.100 -0.013 0.000 0.921 153 T CB -0.188 68.669 68.868 -0.020 0.000 1.053 153 T HN 0.480 nan 8.240 nan 0.000 0.533 154 K N 1.893 122.258 120.400 -0.059 0.000 2.319 154 K HA 0.265 4.583 4.320 -0.002 0.000 0.265 154 K C 0.015 176.632 176.600 0.028 0.000 1.000 154 K CA -0.124 56.119 56.287 -0.074 0.000 0.943 154 K CB 0.612 32.950 32.500 -0.269 0.000 0.950 154 K HN 0.252 nan 8.250 nan 0.000 0.485 155 K N 1.533 121.955 120.400 0.038 0.000 2.270 155 K HA 0.004 4.323 4.320 -0.002 0.000 0.276 155 K C 1.220 177.897 176.600 0.130 0.000 1.023 155 K CA -0.296 56.034 56.287 0.071 0.000 0.955 155 K CB 0.592 33.125 32.500 0.054 0.000 0.975 155 K HN 0.432 nan 8.250 nan 0.000 0.471 156 I N 3.348 123.995 120.570 0.128 0.000 2.208 156 I HA -0.295 3.873 4.170 -0.002 0.000 0.245 156 I C 2.231 178.439 176.117 0.153 0.000 1.097 156 I CA 1.853 63.243 61.300 0.151 0.000 1.363 156 I CB -0.150 37.916 38.000 0.110 0.000 1.051 156 I HN 0.652 nan 8.210 nan 0.000 0.413 157 K N 0.383 120.851 120.400 0.112 0.000 2.002 157 K HA -0.114 4.204 4.320 -0.002 0.000 0.209 157 K C -0.532 176.144 176.600 0.126 0.000 1.048 157 K CA 1.831 58.181 56.287 0.106 0.000 0.930 157 K CB -1.166 31.374 32.500 0.068 0.000 0.714 157 K HN 0.229 nan 8.250 nan 0.000 0.438 158 P HA -0.171 nan 4.420 nan 0.000 0.216 158 P C 0.909 178.321 177.300 0.188 0.000 1.150 158 P CA 0.964 64.133 63.100 0.116 0.000 0.837 158 P CB -0.087 31.657 31.700 0.073 0.000 0.786 159 Y N 0.256 120.588 120.300 0.055 0.000 2.200 159 Y HA -0.110 4.439 4.550 -0.003 0.000 0.290 159 Y C 2.054 178.006 175.900 0.086 0.000 1.137 159 Y CA 1.007 59.145 58.100 0.064 0.000 1.163 159 Y CB -1.229 37.266 38.460 0.059 0.000 0.988 159 Y HN -0.164 nan 8.280 nan 0.000 0.518 160 L N -0.709 120.645 121.223 0.219 0.000 2.131 160 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 160 L C 2.346 179.284 176.870 0.113 0.000 1.092 160 L CA 0.975 55.888 54.840 0.122 0.000 0.759 160 L CB -0.568 41.564 42.059 0.123 0.000 0.903 160 L HN 0.177 nan 8.230 nan 0.000 0.435 161 L N -0.686 120.616 121.223 0.131 0.000 2.376 161 L HA -0.149 4.190 4.340 -0.002 0.000 0.219 161 L C 2.209 179.147 176.870 0.114 0.000 1.133 161 L CA 0.681 55.586 54.840 0.107 0.000 0.816 161 L CB -0.390 41.728 42.059 0.098 0.000 0.933 161 L HN 0.294 nan 8.230 nan 0.000 0.449 162 E N -0.246 120.046 120.200 0.153 0.000 2.333 162 E HA -0.202 4.146 4.350 -0.002 0.000 0.198 162 E C 0.520 177.198 176.600 0.129 0.000 1.007 162 E CA 0.233 56.727 56.400 0.155 0.000 0.845 162 E CB 0.180 30.022 29.700 0.237 0.000 0.766 162 E HN 0.355 nan 8.360 nan 0.000 0.507 163 Q N -1.803 118.058 119.800 0.102 0.000 2.324 163 Q HA -0.215 4.124 4.340 -0.002 0.000 0.200 163 Q C 1.448 177.483 176.000 0.058 0.000 0.645 163 Q CA 1.781 57.625 55.803 0.070 0.000 1.377 163 Q CB -2.592 26.211 28.738 0.109 0.000 1.486 163 Q HN 0.564 nan 8.270 nan 0.000 0.796 164 T N -3.005 111.605 114.554 0.092 0.000 3.009 164 T HA 0.185 4.534 4.350 -0.002 0.000 0.258 164 T C 1.931 176.668 174.700 0.062 0.000 1.063 164 T CA 0.746 62.905 62.100 0.098 0.000 1.139 164 T CB -0.177 68.796 68.868 0.175 0.000 0.890 164 T HN 0.274 nan 8.240 nan 0.000 0.471 165 L N 0.493 121.726 121.223 0.016 0.000 2.179 165 L HA 0.385 4.723 4.340 -0.002 0.000 0.208 165 L C 0.808 177.645 176.870 -0.054 0.000 1.096 165 L CA 0.242 55.112 54.840 0.050 0.000 0.779 165 L CB 0.188 42.279 42.059 0.053 0.000 0.922 165 L HN 0.254 nan 8.230 nan 0.000 0.443 166 V N -1.087 118.699 119.914 -0.214 0.000 3.108 166 V HA 0.666 4.785 4.120 -0.002 0.000 0.287 166 V C -1.497 174.426 176.094 -0.285 0.000 1.436 166 V CA -0.734 61.269 62.300 -0.496 0.000 1.001 166 V CB 1.953 33.118 31.823 -1.097 0.000 1.141 166 V HN -0.029 nan 8.190 nan 0.000 0.443 167 A N 3.315 125.978 122.820 -0.262 0.000 2.303 167 A HA 0.864 5.183 4.320 -0.002 0.000 0.317 167 A C 1.203 178.700 177.584 -0.145 0.000 1.149 167 A CA 0.413 52.368 52.037 -0.137 0.000 0.822 167 A CB 1.122 20.064 19.000 -0.097 0.000 1.131 167 A HN 2.684 nan 8.150 nan 0.000 0.493 168 G N 0.117 108.880 108.800 -0.062 0.000 2.278 168 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.210 168 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.210 168 G C 0.105 174.995 174.900 -0.016 0.000 1.000 168 G CA 0.010 45.076 45.100 -0.057 0.000 0.635 168 G HN 0.753 nan 8.290 nan 0.000 0.495 169 L N 1.620 122.835 121.223 -0.012 0.000 2.380 169 L HA 0.603 4.942 4.340 -0.002 0.000 0.273 169 L C 1.230 178.144 176.870 0.075 0.000 1.138 169 L CA 0.324 55.193 54.840 0.049 0.000 0.832 169 L CB 1.129 43.207 42.059 0.033 0.000 1.124 169 L HN 0.333 nan 8.230 nan 0.000 0.454 170 G N 0.907 109.763 108.800 0.094 0.000 3.175 170 G HA2 0.130 4.089 3.960 -0.002 0.000 0.255 170 G HA3 0.130 4.089 3.960 -0.002 0.000 0.255 170 G C 0.320 175.221 174.900 0.002 0.000 1.352 170 G CA -0.463 44.665 45.100 0.047 0.000 1.037 170 G HN 0.536 nan 8.290 nan 0.000 0.556 171 N N -0.928 117.754 118.700 -0.030 0.000 2.166 171 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 171 N C 2.202 177.621 175.510 -0.151 0.000 1.019 171 N CA 1.192 54.232 53.050 -0.015 0.000 0.856 171 N CB -0.167 38.356 38.487 0.061 0.000 0.993 171 N HN 0.484 nan 8.380 nan 0.000 0.426 172 I N -0.926 119.344 120.570 -0.501 0.000 2.133 172 I HA -0.289 3.879 4.170 -0.002 0.000 0.238 172 I C 1.360 177.161 176.117 -0.527 0.000 1.074 172 I CA 1.199 61.970 61.300 -0.882 0.000 1.342 172 I CB -0.450 36.775 38.000 -1.291 0.000 1.053 172 I HN 0.191 nan 8.210 nan 0.000 0.404 173 Y N -0.405 119.819 120.300 -0.126 0.000 2.439 173 Y HA -0.125 4.423 4.550 -0.003 0.000 0.292 173 Y C 2.493 178.398 175.900 0.008 0.000 1.130 173 Y CA 0.524 58.593 58.100 -0.050 0.000 1.254 173 Y CB -0.280 38.144 38.460 -0.060 0.000 1.000 173 Y HN -0.020 nan 8.280 nan 0.000 0.554 174 V N 0.144 120.125 119.914 0.112 0.000 2.427 174 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 174 V C 1.515 177.695 176.094 0.144 0.000 1.051 174 V CA 2.269 64.643 62.300 0.123 0.000 1.048 174 V CB -0.249 31.637 31.823 0.104 0.000 0.666 174 V HN 0.300 nan 8.190 nan 0.000 0.456 175 D N -0.340 120.146 120.400 0.144 0.000 2.117 175 D HA -0.117 4.521 4.640 -0.002 0.000 0.198 175 D C 2.298 178.731 176.300 0.221 0.000 0.982 175 D CA 1.166 55.289 54.000 0.204 0.000 0.828 175 D CB -0.145 40.820 40.800 0.275 0.000 0.967 175 D HN 0.472 nan 8.370 nan 0.000 0.464 176 E N 0.268 120.572 120.200 0.174 0.000 2.072 176 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 176 E C 2.391 179.166 176.600 0.291 0.000 0.985 176 E CA 0.288 56.815 56.400 0.213 0.000 0.801 176 E CB -0.310 29.496 29.700 0.177 0.000 0.750 176 E HN 0.157 nan 8.360 nan 0.000 0.452 177 V N 1.595 121.647 119.914 0.230 0.000 2.307 177 V HA -0.223 3.895 4.120 -0.002 0.000 0.245 177 V C 2.508 178.721 176.094 0.199 0.000 1.045 177 V CA 1.306 63.723 62.300 0.195 0.000 1.024 177 V CB -0.454 31.455 31.823 0.145 0.000 0.651 177 V HN 0.201 nan 8.190 nan 0.000 0.449 178 L N -1.617 119.729 121.223 0.204 0.000 2.141 178 L HA -0.200 4.138 4.340 -0.002 0.000 0.209 178 L C 2.277 179.274 176.870 0.212 0.000 1.094 178 L CA 1.981 56.929 54.840 0.179 0.000 0.763 178 L CB -0.523 41.627 42.059 0.152 0.000 0.908 178 L HN 0.558 nan 8.230 nan 0.000 0.437 179 W N 0.665 122.029 121.300 0.106 0.000 2.388 179 W HA -0.206 4.453 4.660 -0.002 0.000 0.294 179 W C 2.246 178.820 176.519 0.092 0.000 1.212 179 W CA 0.995 58.405 57.345 0.110 0.000 1.271 179 W CB -0.042 29.485 29.460 0.111 0.000 1.126 179 W HN 0.022 nan 8.180 nan 0.000 0.535 180 L N 1.613 122.990 121.223 0.257 0.000 2.093 180 L HA 0.045 4.384 4.340 -0.002 0.000 0.208 180 L C 2.205 179.021 176.870 -0.090 0.000 1.085 180 L CA 2.579 57.439 54.840 0.033 0.000 0.755 180 L CB -1.208 40.974 42.059 0.205 0.000 0.904 180 L HN 0.055 nan 8.230 nan 0.000 0.435 181 A N -1.272 121.547 122.820 -0.001 0.000 2.251 181 A HA 0.076 4.395 4.320 -0.002 0.000 0.209 181 A C 0.915 178.483 177.584 -0.027 0.000 1.187 181 A CA 0.094 52.131 52.037 0.001 0.000 0.823 181 A CB -0.530 18.508 19.000 0.063 0.000 0.846 181 A HN 0.474 nan 8.150 nan 0.000 0.486 182 K N -0.731 119.615 120.400 -0.090 0.000 3.150 182 K HA -0.164 4.154 4.320 -0.002 0.000 0.267 182 K C -0.876 175.732 176.600 0.014 0.000 1.028 182 K CA 0.876 57.115 56.287 -0.080 0.000 0.753 182 K CB -1.772 30.667 32.500 -0.101 0.000 1.288 182 K HN 0.597 nan 8.250 nan 0.000 0.473 183 I N 0.601 121.203 120.570 0.054 0.000 2.465 183 I HA 0.166 4.334 4.170 -0.002 0.000 0.291 183 I C 0.612 176.788 176.117 0.098 0.000 1.014 183 I CA -1.020 60.330 61.300 0.082 0.000 1.093 183 I CB 1.466 39.516 38.000 0.082 0.000 1.267 183 I HN 0.170 nan 8.210 nan 0.000 0.431 184 H N 8.342 127.414 119.070 0.003 0.000 2.764 184 H HA 0.159 4.714 4.556 -0.002 0.000 0.341 184 H C -1.733 173.551 175.328 -0.074 0.000 1.072 184 H CA -1.366 54.637 56.048 -0.074 0.000 1.444 184 H CB 1.870 31.560 29.762 -0.120 0.000 1.458 184 H HN 0.363 nan 8.280 nan 0.000 0.572 185 P HA -0.150 nan 4.420 nan 0.000 0.219 185 P C 0.376 177.673 177.300 -0.004 0.000 1.146 185 P CA 1.311 64.309 63.100 -0.170 0.000 0.808 185 P CB 0.304 31.850 31.700 -0.257 0.000 0.779 186 E N -0.557 119.749 120.200 0.175 0.000 2.479 186 E HA 0.017 4.365 4.350 -0.002 0.000 0.193 186 E C 0.611 177.283 176.600 0.120 0.000 1.049 186 E CA -0.268 56.231 56.400 0.164 0.000 0.870 186 E CB -0.076 29.728 29.700 0.172 0.000 0.944 186 E HN 0.081 nan 8.360 nan 0.000 0.492 187 K N 2.651 123.134 120.400 0.139 0.000 2.447 187 K HA -0.044 4.274 4.320 -0.002 0.000 0.281 187 K C -0.442 176.192 176.600 0.057 0.000 1.031 187 K CA 0.323 56.653 56.287 0.071 0.000 1.019 187 K CB 0.271 32.817 32.500 0.077 0.000 0.918 187 K HN -0.078 nan 8.250 nan 0.000 0.476 188 E N 2.560 122.780 120.200 0.035 0.000 2.344 188 E HA -0.053 4.296 4.350 -0.002 0.000 0.270 188 E C 0.833 177.458 176.600 0.041 0.000 1.021 188 E CA 0.374 56.795 56.400 0.035 0.000 0.887 188 E CB 0.678 30.387 29.700 0.016 0.000 0.997 188 E HN 0.857 nan 8.360 nan 0.000 0.429 189 T N 0.553 115.145 114.554 0.065 0.000 2.803 189 T HA -0.231 4.117 4.350 -0.002 0.000 0.269 189 T C 1.264 175.975 174.700 0.018 0.000 1.052 189 T CA 1.571 63.702 62.100 0.052 0.000 1.136 189 T CB -0.263 68.670 68.868 0.108 0.000 0.864 189 T HN 0.508 nan 8.240 nan 0.000 0.467 190 N N 1.121 119.834 118.700 0.022 0.000 2.609 190 N HA -0.050 4.688 4.740 -0.002 0.000 0.190 190 N C 1.536 177.046 175.510 0.001 0.000 1.157 190 N CA 0.600 53.655 53.050 0.007 0.000 0.918 190 N CB -0.533 37.959 38.487 0.009 0.000 0.978 190 N HN 0.592 nan 8.380 nan 0.000 0.448 191 Q N -0.376 119.426 119.800 0.004 0.000 2.356 191 Q HA 0.281 4.620 4.340 -0.002 0.000 0.205 191 Q C -0.275 175.727 176.000 0.002 0.000 0.901 191 Q CA -0.181 55.623 55.803 0.002 0.000 0.938 191 Q CB 0.451 29.191 28.738 0.004 0.000 1.081 191 Q HN 0.409 nan 8.270 nan 0.000 0.517 192 L N 2.632 123.855 121.223 -0.001 0.000 2.360 192 L HA 0.246 4.584 4.340 -0.002 0.000 0.276 192 L C 0.461 177.328 176.870 -0.004 0.000 1.121 192 L CA -0.462 54.378 54.840 -0.000 0.000 0.845 192 L CB 0.236 42.289 42.059 -0.010 0.000 1.143 192 L HN 0.173 nan 8.230 nan 0.000 0.452 193 I N -0.700 119.874 120.570 0.006 0.000 2.886 193 I HA 0.147 4.316 4.170 -0.002 0.000 0.299 193 I C 1.191 177.315 176.117 0.011 0.000 1.044 193 I CA -0.516 60.787 61.300 0.005 0.000 1.310 193 I CB 0.760 38.764 38.000 0.008 0.000 1.441 193 I HN 0.733 nan 8.210 nan 0.000 0.578 194 E N 1.954 122.158 120.200 0.007 0.000 2.097 194 E HA -0.263 4.085 4.350 -0.002 0.000 0.196 194 E C 2.056 178.686 176.600 0.050 0.000 1.000 194 E CA 2.460 58.869 56.400 0.015 0.000 0.804 194 E CB 0.009 29.706 29.700 -0.005 0.000 0.740 194 E HN 0.903 nan 8.360 nan 0.000 0.454 195 S N -0.376 115.350 115.700 0.043 0.000 2.382 195 S HA -0.141 4.327 4.470 -0.002 0.000 0.228 195 S C 2.191 176.858 174.600 0.112 0.000 1.027 195 S CA 1.441 59.686 58.200 0.074 0.000 0.991 195 S CB -0.271 62.954 63.200 0.043 0.000 0.823 195 S HN 0.153 nan 8.310 nan 0.000 0.469 196 S N 1.894 117.640 115.700 0.077 0.000 2.368 196 S HA 0.170 4.638 4.470 -0.002 0.000 0.224 196 S C 1.787 176.449 174.600 0.104 0.000 1.029 196 S CA 1.214 59.459 58.200 0.076 0.000 0.988 196 S CB -0.501 62.729 63.200 0.051 0.000 0.838 196 S HN 0.523 nan 8.310 nan 0.000 0.462 197 I N 0.814 121.443 120.570 0.097 0.000 2.286 197 I HA -0.210 3.959 4.170 -0.002 0.000 0.248 197 I C 2.446 178.695 176.117 0.220 0.000 1.115 197 I CA 1.477 62.850 61.300 0.121 0.000 1.392 197 I CB -0.359 37.657 38.000 0.025 0.000 1.065 197 I HN 0.340 nan 8.210 nan 0.000 0.418 198 H N 1.091 120.216 119.070 0.092 0.000 2.357 198 H HA -0.131 4.424 4.556 -0.002 0.000 0.301 198 H C 2.135 177.545 175.328 0.136 0.000 1.082 198 H CA 1.571 57.672 56.048 0.088 0.000 1.342 198 H CB -0.049 29.733 29.762 0.034 0.000 1.389 198 H HN 0.206 nan 8.280 nan 0.000 0.511 199 L N -0.373 120.886 121.223 0.060 0.000 2.056 199 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 199 L C 2.199 179.087 176.870 0.031 0.000 1.078 199 L CA 1.244 56.088 54.840 0.006 0.000 0.749 199 L CB -0.301 41.793 42.059 0.059 0.000 0.901 199 L HN 0.397 nan 8.230 nan 0.000 0.433 200 L N -0.406 120.886 121.223 0.116 0.000 2.017 200 L HA -0.282 4.056 4.340 -0.002 0.000 0.208 200 L C 2.677 179.646 176.870 0.165 0.000 1.073 200 L CA 2.000 56.946 54.840 0.177 0.000 0.745 200 L CB -1.113 41.114 42.059 0.280 0.000 0.894 200 L HN 0.345 nan 8.230 nan 0.000 0.432 201 H N -0.556 118.559 119.070 0.074 0.000 2.319 201 H HA -0.201 4.353 4.556 -0.002 0.000 0.297 201 H C 1.637 176.861 175.328 -0.174 0.000 1.097 201 H CA 2.370 58.304 56.048 -0.190 0.000 1.285 201 H CB -0.049 29.532 29.762 -0.302 0.000 1.368 201 H HN 0.408 nan 8.280 nan 0.000 0.495 202 D N -0.227 120.128 120.400 -0.075 0.000 2.144 202 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 202 D C 2.460 178.710 176.300 -0.083 0.000 0.978 202 D CA 1.225 55.180 54.000 -0.074 0.000 0.833 202 D CB -0.148 40.618 40.800 -0.057 0.000 0.961 202 D HN 0.269 nan 8.370 nan 0.000 0.470 203 S N -0.134 115.542 115.700 -0.040 0.000 2.383 203 S HA -0.037 4.432 4.470 -0.002 0.000 0.227 203 S C 2.098 176.682 174.600 -0.026 0.000 1.026 203 S CA 0.337 58.536 58.200 -0.002 0.000 0.981 203 S CB -0.053 63.173 63.200 0.044 0.000 0.818 203 S HN 0.259 nan 8.310 nan 0.000 0.472 204 I N 1.400 121.939 120.570 -0.051 0.000 2.179 204 I HA -0.204 3.964 4.170 -0.002 0.000 0.242 204 I C 2.045 178.062 176.117 -0.166 0.000 1.088 204 I CA 1.323 62.575 61.300 -0.080 0.000 1.357 204 I CB -0.375 37.585 38.000 -0.066 0.000 1.051 204 I HN 0.252 nan 8.210 nan 0.000 0.409 205 I N 0.232 120.653 120.570 -0.248 0.000 2.179 205 I HA -0.244 3.924 4.170 -0.002 0.000 0.242 205 I C 2.586 178.568 176.117 -0.225 0.000 1.088 205 I CA 1.173 62.272 61.300 -0.336 0.000 1.357 205 I CB -0.465 37.134 38.000 -0.667 0.000 1.051 205 I HN 0.233 nan 8.210 nan 0.000 0.409 206 E N 0.869 120.985 120.200 -0.139 0.000 2.031 206 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 206 E C 2.340 178.906 176.600 -0.057 0.000 0.994 206 E CA 1.278 57.647 56.400 -0.053 0.000 0.800 206 E CB -0.293 29.412 29.700 0.007 0.000 0.752 206 E HN 0.403 nan 8.360 nan 0.000 0.447 207 I N 1.150 121.690 120.570 -0.049 0.000 2.127 207 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 207 I C 2.618 178.630 176.117 -0.175 0.000 1.075 207 I CA 1.085 62.357 61.300 -0.046 0.000 1.334 207 I CB -1.034 36.981 38.000 0.025 0.000 1.040 207 I HN 0.095 nan 8.210 nan 0.000 0.405 208 L N -0.310 120.772 121.223 -0.235 0.000 2.056 208 L HA -0.234 4.104 4.340 -0.002 0.000 0.207 208 L C 2.612 179.328 176.870 -0.257 0.000 1.078 208 L CA 1.178 55.812 54.840 -0.344 0.000 0.749 208 L CB -0.615 41.263 42.059 -0.302 0.000 0.901 208 L HN 0.209 nan 8.230 nan 0.000 0.433 209 Q N 0.100 119.791 119.800 -0.183 0.000 2.124 209 Q HA -0.203 4.135 4.340 -0.002 0.000 0.202 209 Q C 2.136 178.076 176.000 -0.100 0.000 0.977 209 Q CA 1.469 57.194 55.803 -0.129 0.000 0.850 209 Q CB -0.190 28.490 28.738 -0.096 0.000 0.901 209 Q HN 0.323 nan 8.270 nan 0.000 0.429 210 K N -0.482 119.863 120.400 -0.090 0.000 2.057 210 K HA -0.058 4.260 4.320 -0.002 0.000 0.206 210 K C 1.881 178.437 176.600 -0.072 0.000 1.050 210 K CA 1.110 57.364 56.287 -0.055 0.000 0.935 210 K CB -0.132 32.354 32.500 -0.023 0.000 0.715 210 K HN 0.167 nan 8.250 nan 0.000 0.439 211 A N 1.501 124.237 122.820 -0.139 0.000 1.902 211 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 211 A C 2.084 179.595 177.584 -0.120 0.000 1.181 211 A CA 1.461 53.405 52.037 -0.155 0.000 0.623 211 A CB -0.568 18.168 19.000 -0.441 0.000 0.818 211 A HN 0.356 nan 8.150 nan 0.000 0.443 212 I N -0.626 119.858 120.570 -0.144 0.000 2.179 212 I HA -0.278 3.890 4.170 -0.002 0.000 0.242 212 I C 2.539 178.619 176.117 -0.062 0.000 1.088 212 I CA 1.934 63.173 61.300 -0.102 0.000 1.357 212 I CB -0.260 37.674 38.000 -0.109 0.000 1.051 212 I HN 0.378 nan 8.210 nan 0.000 0.409 213 K N 1.315 121.683 120.400 -0.055 0.000 2.103 213 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 213 K C 1.759 178.346 176.600 -0.021 0.000 1.048 213 K CA 1.361 57.629 56.287 -0.033 0.000 0.930 213 K CB -0.059 32.426 32.500 -0.025 0.000 0.716 213 K HN 0.308 nan 8.250 nan 0.000 0.444 214 L N -0.037 121.174 121.223 -0.019 0.000 2.627 214 L HA 0.184 4.522 4.340 -0.002 0.000 0.232 214 L C 0.840 177.710 176.870 0.000 0.000 1.150 214 L CA 0.301 55.139 54.840 -0.004 0.000 0.917 214 L CB 0.109 42.171 42.059 0.006 0.000 1.104 214 L HN 0.551 nan 8.230 nan 0.000 0.445 215 G N 0.241 109.036 108.800 -0.008 0.000 2.160 215 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.251 215 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.251 215 G C 0.712 175.620 174.900 0.013 0.000 1.008 215 G CA 0.238 45.337 45.100 -0.001 0.000 0.724 215 G HN 0.811 nan 8.290 nan 0.000 0.514 216 G N -1.468 107.342 108.800 0.017 0.000 2.796 216 G HA2 0.193 4.152 3.960 -0.002 0.000 0.226 216 G HA3 0.193 4.152 3.960 -0.002 0.000 0.226 216 G C 0.033 174.985 174.900 0.085 0.000 1.381 216 G CA 0.195 45.334 45.100 0.065 0.000 0.867 216 G HN 1.676 nan 8.290 nan 0.000 0.552 217 S N 0.465 116.234 115.700 0.115 0.000 2.422 217 S HA 0.659 5.127 4.470 -0.002 0.000 0.298 217 S C 0.270 174.884 174.600 0.024 0.000 1.118 217 S CA -0.152 58.080 58.200 0.054 0.000 1.083 217 S CB 1.469 64.672 63.200 0.005 0.000 0.971 217 S HN 0.903 nan 8.310 nan 0.000 0.478 218 S N 3.798 119.508 115.700 0.018 0.000 2.489 218 S HA 0.615 5.083 4.470 -0.002 0.000 0.291 218 S C -0.201 174.402 174.600 0.004 0.000 1.151 218 S CA -0.700 57.507 58.200 0.012 0.000 1.082 218 S CB 0.495 63.704 63.200 0.014 0.000 1.019 218 S HN 0.491 nan 8.310 nan 0.000 0.492 225 L N 1.282 122.574 121.223 0.114 0.000 2.453 225 L HA 0.451 4.789 4.340 -0.002 0.000 0.272 225 L C 1.586 178.509 176.870 0.088 0.000 1.182 225 L CA 1.445 56.346 54.840 0.102 0.000 0.858 225 L CB 0.505 42.642 42.059 0.130 0.000 1.120 225 L HN 1.871 nan 8.230 nan 0.000 0.474 226 G N 1.357 110.192 108.800 0.059 0.000 2.234 226 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.235 226 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.235 226 G C 0.638 175.561 174.900 0.038 0.000 0.997 226 G CA 0.246 45.375 45.100 0.048 0.000 0.623 226 G HN 0.637 nan 8.290 nan 0.000 0.514 227 S N 0.476 116.198 115.700 0.036 0.000 2.942 227 S HA 0.407 4.876 4.470 -0.002 0.000 0.244 227 S C 1.025 175.637 174.600 0.020 0.000 1.011 227 S CA 1.017 59.232 58.200 0.025 0.000 1.102 227 S CB 0.323 63.535 63.200 0.020 0.000 0.812 227 S HN 0.405 nan 8.310 nan 0.000 0.486 228 T N 1.202 115.768 114.554 0.020 0.000 3.091 228 T HA 0.305 4.654 4.350 -0.002 0.000 0.277 228 T C 1.128 175.837 174.700 0.014 0.000 0.996 228 T CA -0.113 61.996 62.100 0.015 0.000 0.897 228 T CB 0.331 69.208 68.868 0.015 0.000 1.109 228 T HN 0.582 nan 8.240 nan 0.000 0.534 229 G N 1.086 109.897 108.800 0.018 0.000 2.664 229 G HA2 0.289 4.248 3.960 -0.002 0.000 0.242 229 G HA3 0.289 4.248 3.960 -0.002 0.000 0.242 229 G C 0.511 175.422 174.900 0.017 0.000 1.225 229 G CA -0.181 44.931 45.100 0.019 0.000 0.849 229 G HN 0.104 nan 8.290 nan 0.000 0.581 230 K N 0.939 121.350 120.400 0.019 0.000 2.477 230 K HA 0.099 4.418 4.320 -0.002 0.000 0.208 230 K C 1.716 178.329 176.600 0.023 0.000 1.117 230 K CA -0.429 55.868 56.287 0.016 0.000 1.039 230 K CB 0.517 33.024 32.500 0.011 0.000 0.937 230 K HN 0.467 nan 8.250 nan 0.000 0.570 231 M N 2.465 122.087 119.600 0.037 0.000 2.296 231 M HA -0.131 4.347 4.480 -0.002 0.000 0.265 231 M C 1.903 178.232 176.300 0.048 0.000 1.064 231 M CA 1.677 57.012 55.300 0.059 0.000 1.109 231 M CB -0.022 32.645 32.600 0.113 0.000 1.396 231 M HN 0.061 nan 8.290 nan 0.000 0.430 232 Q N -0.692 119.125 119.800 0.028 0.000 2.364 232 Q HA -0.146 4.192 4.340 -0.002 0.000 0.209 232 Q C 0.738 176.735 176.000 -0.005 0.000 0.977 232 Q CA 1.395 57.201 55.803 0.005 0.000 0.885 232 Q CB -1.265 27.474 28.738 0.000 0.000 0.941 232 Q HN 0.549 nan 8.270 nan 0.000 0.464 233 N N 0.723 119.423 118.700 0.000 0.000 2.398 233 N HA -0.012 4.727 4.740 -0.002 0.000 0.188 233 N C 0.592 176.096 175.510 -0.010 0.000 1.122 233 N CA 0.382 53.428 53.050 -0.008 0.000 0.866 233 N CB 0.387 38.873 38.487 -0.002 0.000 0.970 233 N HN 0.355 nan 8.380 nan 0.000 0.462 234 E N 0.253 120.452 120.200 -0.002 0.000 2.526 234 E HA 0.186 4.535 4.350 -0.002 0.000 0.208 234 E C 0.266 176.852 176.600 -0.025 0.000 0.997 234 E CA -0.204 56.196 56.400 -0.001 0.000 0.961 234 E CB 0.835 30.552 29.700 0.027 0.000 1.030 234 E HN 0.298 nan 8.360 nan 0.000 0.483 235 L N 2.087 123.286 121.223 -0.041 0.000 2.455 235 L HA 0.002 4.340 4.340 -0.002 0.000 0.272 235 L C 1.561 178.320 176.870 -0.186 0.000 1.174 235 L CA 0.089 54.880 54.840 -0.083 0.000 0.869 235 L CB 0.510 42.531 42.059 -0.064 0.000 1.130 235 L HN -0.144 nan 8.230 nan 0.000 0.474 236 Q N 2.639 122.246 119.800 -0.321 0.000 2.373 236 Q HA 0.005 4.344 4.340 -0.002 0.000 0.210 236 Q C 1.418 177.038 176.000 -0.633 0.000 0.913 236 Q CA 0.878 56.301 55.803 -0.634 0.000 0.911 236 Q CB 0.665 28.604 28.738 -1.332 0.000 1.040 236 Q HN 0.838 nan 8.270 nan 0.000 0.521 237 V N -4.725 114.933 119.914 -0.428 0.000 3.229 237 V HA 0.244 4.363 4.120 -0.002 0.000 0.239 237 V C 0.572 176.538 176.094 -0.213 0.000 1.390 237 V CA -0.463 61.669 62.300 -0.281 0.000 1.231 237 V CB -0.490 31.226 31.823 -0.179 0.000 1.025 237 V HN 0.059 nan 8.190 nan 0.000 0.461 238 Y N 3.995 124.095 120.300 -0.333 0.000 2.729 238 Y HA 0.448 4.997 4.550 -0.003 0.000 0.331 238 Y C 1.409 176.940 175.900 -0.615 0.000 1.208 238 Y CA 1.223 58.966 58.100 -0.596 0.000 1.521 238 Y CB 0.247 38.465 38.460 -0.404 0.000 1.233 238 Y HN 0.696 nan 8.280 nan 0.000 0.539 239 G N 4.848 112.667 108.800 -1.635 0.000 2.168 239 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.257 239 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.257 239 G C 0.634 175.326 174.900 -0.345 0.000 0.997 239 G CA 0.404 45.017 45.100 -0.810 0.000 0.708 239 G HN 0.541 nan 8.290 nan 0.000 0.520 240 K N 0.786 121.024 120.400 -0.271 0.000 2.498 240 K HA 0.168 4.487 4.320 -0.002 0.000 0.207 240 K C 0.968 177.519 176.600 -0.083 0.000 1.033 240 K CA 0.119 56.315 56.287 -0.153 0.000 1.138 240 K CB 0.129 32.526 32.500 -0.172 0.000 0.860 240 K HN 0.388 nan 8.250 nan 0.000 0.490 241 T N 0.792 115.329 114.554 -0.028 0.000 2.891 241 T HA 0.107 4.456 4.350 -0.002 0.000 0.296 241 T C 1.351 176.019 174.700 -0.052 0.000 1.025 241 T CA 1.491 63.575 62.100 -0.027 0.000 1.149 241 T CB 0.393 69.252 68.868 -0.015 0.000 1.007 241 T HN 0.624 nan 8.240 nan 0.000 0.528 242 G N 2.739 111.503 108.800 -0.061 0.000 2.234 242 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 242 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 242 G C 0.018 174.890 174.900 -0.048 0.000 0.987 242 G CA 0.268 45.337 45.100 -0.052 0.000 0.625 242 G HN 0.714 nan 8.290 nan 0.000 0.532 243 E N 0.541 120.707 120.200 -0.056 0.000 2.312 243 E HA 0.505 4.853 4.350 -0.002 0.000 0.259 243 E C 0.000 176.574 176.600 -0.044 0.000 1.122 243 E CA -0.818 55.551 56.400 -0.051 0.000 0.922 243 E CB 0.562 30.222 29.700 -0.066 0.000 1.109 243 E HN 0.075 nan 8.360 nan 0.000 0.442 244 K N 0.916 121.298 120.400 -0.029 0.000 2.205 244 K HA 0.144 4.462 4.320 -0.002 0.000 0.279 244 K C -0.156 176.446 176.600 0.003 0.000 1.027 244 K CA -0.452 55.831 56.287 -0.007 0.000 0.932 244 K CB 1.016 33.519 32.500 0.005 0.000 1.032 244 K HN 0.536 nan 8.250 nan 0.000 0.466 245 C N 3.020 122.347 119.300 0.045 0.000 2.642 245 C HA -0.009 4.450 4.460 -0.002 0.000 0.420 245 C C 2.050 177.124 174.990 0.140 0.000 1.349 245 C CA 0.244 59.334 59.018 0.120 0.000 1.821 245 C CB -0.709 27.178 27.740 0.246 0.000 2.637 245 C HN 0.919 nan 8.230 nan 0.000 0.605 246 S N 4.389 120.187 115.700 0.163 0.000 2.555 246 S HA -0.038 4.431 4.470 -0.002 0.000 0.230 246 S C 1.643 176.376 174.600 0.222 0.000 0.978 246 S CA 0.733 59.030 58.200 0.161 0.000 0.934 246 S CB -0.233 63.041 63.200 0.122 0.000 0.766 246 S HN 0.926 nan 8.310 nan 0.000 0.533 247 R N -0.048 120.632 120.500 0.300 0.000 2.121 247 R HA 0.193 4.532 4.340 -0.002 0.000 0.206 247 R C 2.430 178.801 176.300 0.119 0.000 1.094 247 R CA 1.145 57.360 56.100 0.192 0.000 1.055 247 R CB -0.282 30.104 30.300 0.143 0.000 0.964 247 R HN 0.672 nan 8.270 nan 0.000 0.473 248 C N -2.435 116.942 119.300 0.128 0.000 3.019 248 C HA 0.528 4.987 4.460 -0.002 0.000 0.295 248 C C 1.539 176.573 174.990 0.074 0.000 1.256 248 C CA 0.217 59.286 59.018 0.085 0.000 1.706 248 C CB 0.600 28.387 27.740 0.077 0.000 2.153 248 C HN 0.656 nan 8.230 nan 0.000 0.618 249 G N 1.046 109.896 108.800 0.084 0.000 2.195 249 G HA2 0.102 4.060 3.960 -0.002 0.000 0.246 249 G HA3 0.102 4.060 3.960 -0.002 0.000 0.246 249 G C 0.332 175.259 174.900 0.045 0.000 0.984 249 G CA 0.271 45.405 45.100 0.057 0.000 0.633 249 G HN 1.502 nan 8.290 nan 0.000 0.525 250 A N 0.160 123.013 122.820 0.055 0.000 2.366 250 A HA 0.590 4.908 4.320 -0.002 0.000 0.249 250 A C 0.473 178.067 177.584 0.016 0.000 1.084 250 A CA 0.154 52.212 52.037 0.035 0.000 0.794 250 A CB 0.284 19.310 19.000 0.044 0.000 1.034 250 A HN 0.444 nan 8.150 nan 0.000 0.491 251 E N 0.848 121.040 120.200 -0.013 0.000 2.316 251 E HA 0.158 4.507 4.350 -0.002 0.000 0.275 251 E C -0.345 176.205 176.600 -0.083 0.000 1.029 251 E CA -0.350 56.026 56.400 -0.040 0.000 0.871 251 E CB 0.523 30.196 29.700 -0.045 0.000 1.022 251 E HN 0.394 nan 8.360 nan 0.000 0.418 252 I N 3.911 124.427 120.570 -0.090 0.000 2.618 252 I HA -0.054 4.114 4.170 -0.002 0.000 0.284 252 I C 0.673 176.668 176.117 -0.205 0.000 1.146 252 I CA 0.414 61.629 61.300 -0.143 0.000 1.425 252 I CB 0.187 38.125 38.000 -0.102 0.000 1.383 252 I HN 0.379 nan 8.210 nan 0.000 0.562 253 Q N 5.521 125.081 119.800 -0.400 0.000 2.241 253 Q HA 0.488 4.826 4.340 -0.002 0.000 0.262 253 Q C -0.416 175.397 176.000 -0.311 0.000 1.014 253 Q CA -0.803 54.768 55.803 -0.387 0.000 0.885 253 Q CB 2.593 31.006 28.738 -0.541 0.000 1.311 253 Q HN 0.445 nan 8.270 nan 0.000 0.461 254 K N 1.844 122.142 120.400 -0.170 0.000 2.426 254 K HA 0.596 4.914 4.320 -0.002 0.000 0.254 254 K C -0.778 175.799 176.600 -0.039 0.000 0.936 254 K CA -0.331 55.852 56.287 -0.172 0.000 0.801 254 K CB 0.904 33.238 32.500 -0.277 0.000 1.139 254 K HN 0.708 nan 8.250 nan 0.000 0.424 255 I N -1.069 119.524 120.570 0.039 0.000 3.457 255 I HA 0.577 4.746 4.170 -0.002 0.000 0.307 255 I C -1.312 174.812 176.117 0.011 0.000 1.138 255 I CA -1.294 60.049 61.300 0.072 0.000 0.974 255 I CB 2.011 40.120 38.000 0.181 0.000 1.324 255 I HN 0.375 nan 8.210 nan 0.000 0.485 256 K N 1.407 121.821 120.400 0.022 0.000 2.274 256 K HA 0.714 5.032 4.320 -0.002 0.000 0.262 256 K C -1.686 174.926 176.600 0.020 0.000 0.961 256 K CA -0.619 55.676 56.287 0.013 0.000 0.833 256 K CB 2.068 34.575 32.500 0.013 0.000 1.102 256 K HN 0.508 nan 8.250 nan 0.000 0.436 257 V N 2.898 122.824 119.914 0.019 0.000 2.443 257 V HA 0.384 4.502 4.120 -0.002 0.000 0.293 257 V C 0.019 176.130 176.094 0.027 0.000 1.021 257 V CA -0.558 61.754 62.300 0.020 0.000 0.848 257 V CB 1.249 33.077 31.823 0.008 0.000 0.998 257 V HN 1.006 nan 8.190 nan 0.000 0.424 258 A N 3.945 126.780 122.820 0.024 0.000 2.783 258 A HA 0.020 4.339 4.320 -0.002 0.000 0.292 258 A C 1.761 179.360 177.584 0.026 0.000 1.495 258 A CA 1.445 53.497 52.037 0.024 0.000 0.787 258 A CB -1.529 17.489 19.000 0.029 0.000 1.017 258 A HN 2.690 nan 8.150 nan 0.000 0.516 259 G N -2.710 106.105 108.800 0.025 0.000 2.179 259 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 259 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 259 G C 0.085 175.007 174.900 0.036 0.000 0.977 259 G CA 0.805 45.921 45.100 0.026 0.000 0.641 259 G HN 1.217 nan 8.290 nan 0.000 0.533 260 R N 0.326 120.852 120.500 0.042 0.000 2.664 260 R HA 0.619 4.957 4.340 -0.002 0.000 0.286 260 R C 0.699 177.030 176.300 0.052 0.000 0.967 260 R CA -0.314 55.822 56.100 0.060 0.000 0.933 260 R CB 1.044 31.390 30.300 0.076 0.000 1.146 260 R HN 0.452 nan 8.270 nan 0.000 0.468 261 G N 1.004 109.844 108.800 0.066 0.000 2.340 261 G HA2 0.228 4.187 3.960 -0.002 0.000 0.245 261 G HA3 0.228 4.187 3.960 -0.002 0.000 0.245 261 G C -0.640 174.264 174.900 0.006 0.000 1.294 261 G CA 0.271 45.375 45.100 0.006 0.000 0.896 261 G HN 0.362 nan 8.290 nan 0.000 0.522 262 T N 2.326 116.801 114.554 -0.132 0.000 2.881 262 T HA 0.392 4.741 4.350 -0.002 0.000 0.291 262 T C -0.905 173.729 174.700 -0.110 0.000 0.990 262 T CA -0.483 61.606 62.100 -0.018 0.000 0.976 262 T CB 1.058 69.945 68.868 0.032 0.000 0.970 262 T HN 0.606 nan 8.240 nan 0.000 0.438 263 H N 2.935 122.102 119.070 0.162 0.000 2.459 263 H HA 0.721 5.275 4.556 -0.003 0.000 0.332 263 H C -0.356 175.127 175.328 0.259 0.000 1.094 263 H CA -0.878 55.244 56.048 0.123 0.000 1.224 263 H CB 0.766 30.520 29.762 -0.013 0.000 1.449 263 H HN 0.696 nan 8.280 nan 0.000 0.484 264 F N -0.704 119.310 119.950 0.106 0.000 2.713 264 F HA 0.453 4.979 4.527 -0.003 0.000 0.311 264 F C -1.398 174.502 175.800 0.166 0.000 1.141 264 F CA -1.447 56.637 58.000 0.140 0.000 0.939 264 F CB 0.714 39.735 39.000 0.035 0.000 1.325 264 F HN 0.674 nan 8.300 nan 0.000 0.453 265 C N 3.974 123.452 119.300 0.295 0.000 2.265 265 C HA 0.550 5.009 4.460 -0.002 0.000 0.332 265 C C -1.466 173.682 174.990 0.263 0.000 1.248 265 C CA -1.971 57.150 59.018 0.172 0.000 1.727 265 C CB 0.653 28.620 27.740 0.379 0.000 2.348 265 C HN 0.732 nan 8.230 nan 0.000 0.519 266 P HA -0.091 nan 4.420 nan 0.000 0.222 266 P C 1.354 178.794 177.300 0.233 0.000 1.147 266 P CA 1.061 64.341 63.100 0.300 0.000 0.790 266 P CB 0.184 31.964 31.700 0.133 0.000 0.780 267 V N -1.309 118.701 119.914 0.160 0.000 2.374 267 V HA -0.142 3.977 4.120 -0.002 0.000 0.241 267 V C 2.376 178.534 176.094 0.106 0.000 1.034 267 V CA 1.632 64.002 62.300 0.115 0.000 1.037 267 V CB -1.182 30.692 31.823 0.085 0.000 0.682 267 V HN 0.137 nan 8.190 nan 0.000 0.463 268 C N -0.309 119.054 119.300 0.104 0.000 2.432 268 C HA -0.022 4.437 4.460 -0.002 0.000 0.280 268 C C 1.458 176.478 174.990 0.051 0.000 1.353 268 C CA 0.366 59.398 59.018 0.023 0.000 1.766 268 C CB -1.056 26.629 27.740 -0.091 0.000 1.924 268 C HN 0.561 nan 8.230 nan 0.000 0.509 269 Q N 0.934 120.839 119.800 0.174 0.000 2.721 269 Q HA 0.201 4.540 4.340 -0.002 0.000 0.257 269 Q C -0.499 175.658 176.000 0.262 0.000 1.070 269 Q CA -0.132 55.799 55.803 0.213 0.000 0.910 269 Q CB 0.578 29.486 28.738 0.284 0.000 1.163 269 Q HN 0.516 nan 8.270 nan 0.000 0.501 270 Q N 1.749 121.640 119.800 0.152 0.000 2.421 270 Q HA 0.175 4.514 4.340 -0.002 0.000 0.255 270 Q C -0.226 175.786 176.000 0.020 0.000 1.013 270 Q CA 0.575 56.437 55.803 0.098 0.000 0.895 270 Q CB 0.717 29.487 28.738 0.053 0.000 1.271 270 Q HN 0.411 nan 8.270 nan 0.000 0.460 271 K N 0.000 120.353 120.400 -0.078 0.000 2.780 271 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 271 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 271 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543