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 2zdx_1_A DATA FIRST_RESID 20 DATA SEQUENCE VPREVEHFSR YSPSPLSMKQ LLDFGSENAC ERTSFAFLRQ ELPVRLANIL DATA SEQUENCE KEIDILPTQL VNTSSVQLVK SWYIQSLMDL VEFHEKSPDD QKALSDFVDT DATA SEQUENCE LIKVRNRHHN VVPTMAQGII EYXXXXXXXX XXNQNLQYFL DRFYMNRIST DATA SEQUENCE RMLMNQHILI FSDSQTGNPS HIGSIDPNCD VVAVVQDAFE CSRMLCDQYY DATA SEQUENCE LSSPELKLTQ VNGKFPDQPI HIVYVPSHLH HMLFELFKNA MRATVEHQEN DATA SEQUENCE QPSLTPIEVI VVLGKEDLTI KISDRGGGVP LRIIDRLFSY TXXXXXXXXX DATA SEQUENCE XXXXXXXXXX FGYGLPISRL YAKYFQGDLN LYSLSGYGTD AIIYLKALSS DATA SEQUENCE ESIEKLPVFN KSAFKH 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.110 176.094 0.026 0.000 1.182 20 V CA 0.000 62.306 62.300 0.010 0.000 1.235 20 V CB 0.000 31.830 31.823 0.012 0.000 1.184 21 P HA 0.378 nan 4.420 nan 0.000 0.268 21 P C 1.024 178.365 177.300 0.067 0.000 1.204 21 P CA -0.270 62.859 63.100 0.048 0.000 0.768 21 P CB 0.787 32.522 31.700 0.057 0.000 0.842 22 R N 1.506 122.040 120.500 0.056 0.000 2.139 22 R HA -0.207 4.137 4.340 0.006 0.000 0.243 22 R C 1.361 177.723 176.300 0.104 0.000 1.145 22 R CA 1.525 57.659 56.100 0.057 0.000 0.976 22 R CB -0.099 30.214 30.300 0.020 0.000 0.866 22 R HN 0.578 nan 8.270 nan 0.000 0.449 23 E N -0.218 120.071 120.200 0.147 0.000 2.152 23 E HA -0.130 4.223 4.350 0.006 0.000 0.192 23 E C 2.016 178.858 176.600 0.404 0.000 0.983 23 E CA 1.271 57.851 56.400 0.300 0.000 0.818 23 E CB -0.038 29.845 29.700 0.306 0.000 0.758 23 E HN 0.318 nan 8.360 nan 0.000 0.467 24 V N -0.718 119.342 119.914 0.243 0.000 2.591 24 V HA -0.090 4.034 4.120 0.006 0.000 0.249 24 V C 2.108 178.306 176.094 0.174 0.000 1.053 24 V CA 1.569 63.995 62.300 0.209 0.000 1.068 24 V CB -0.247 31.648 31.823 0.120 0.000 0.689 24 V HN 0.014 nan 8.190 nan 0.000 0.462 25 E N 0.975 121.259 120.200 0.139 0.000 2.106 25 E HA -0.213 4.141 4.350 0.006 0.000 0.192 25 E C 2.095 178.770 176.600 0.125 0.000 0.984 25 E CA 1.895 58.361 56.400 0.110 0.000 0.806 25 E CB -0.573 29.177 29.700 0.083 0.000 0.750 25 E HN 0.902 nan 8.360 nan 0.000 0.458 26 H N -1.065 118.021 119.070 0.027 0.000 2.270 26 H HA -0.062 4.498 4.556 0.006 0.000 0.299 26 H C 1.543 176.866 175.328 -0.008 0.000 1.077 26 H CA 2.221 58.222 56.048 -0.078 0.000 1.294 26 H CB -0.565 29.055 29.762 -0.236 0.000 1.371 26 H HN 0.232 nan 8.280 nan 0.000 0.491 27 F N 0.483 120.472 119.950 0.064 0.000 2.502 27 F HA -0.081 4.450 4.527 0.006 0.000 0.298 27 F C 2.815 178.697 175.800 0.136 0.000 1.111 27 F CA 0.832 58.874 58.000 0.070 0.000 1.445 27 F CB -0.167 38.872 39.000 0.065 0.000 1.081 27 F HN 0.351 nan 8.300 nan 0.000 0.558 28 S N 0.645 116.488 115.700 0.238 0.000 2.383 28 S HA -0.192 4.282 4.470 0.006 0.000 0.227 28 S C 1.810 176.508 174.600 0.162 0.000 1.026 28 S CA 0.608 58.924 58.200 0.194 0.000 0.981 28 S CB -0.573 62.720 63.200 0.155 0.000 0.818 28 S HN 0.365 nan 8.310 nan 0.000 0.472 29 R N 0.446 120.970 120.500 0.039 0.000 2.395 29 R HA 0.115 4.459 4.340 0.006 0.000 0.202 29 R C -0.632 175.522 176.300 -0.244 0.000 1.088 29 R CA 0.417 56.446 56.100 -0.119 0.000 1.090 29 R CB -0.385 29.756 30.300 -0.266 0.000 0.876 29 R HN 0.541 nan 8.270 nan 0.000 0.477 30 Y N -1.910 118.369 120.300 -0.034 0.000 2.562 30 Y HA 0.278 4.832 4.550 0.006 0.000 0.343 30 Y C 0.306 176.224 175.900 0.031 0.000 1.025 30 Y CA -1.104 56.990 58.100 -0.011 0.000 1.082 30 Y CB 1.768 40.220 38.460 -0.012 0.000 1.264 30 Y HN -0.268 nan 8.280 nan 0.000 0.478 31 S N 2.500 118.324 115.700 0.207 0.000 2.480 31 S HA 0.530 5.004 4.470 0.006 0.000 0.286 31 S C -2.705 171.965 174.600 0.116 0.000 1.180 31 S CA -1.662 56.619 58.200 0.135 0.000 1.075 31 S CB 0.399 63.658 63.200 0.097 0.000 0.996 31 S HN 0.301 nan 8.310 nan 0.000 0.487 32 P HA 0.098 nan 4.420 nan 0.000 0.266 32 P C -1.163 176.186 177.300 0.082 0.000 1.193 32 P CA 0.052 63.188 63.100 0.059 0.000 0.770 32 P CB 0.368 32.097 31.700 0.049 0.000 0.836 33 S N 4.179 119.938 115.700 0.099 0.000 2.461 33 S HA 0.375 4.848 4.470 0.006 0.000 0.322 33 S C -2.241 172.482 174.600 0.205 0.000 1.063 33 S CA -1.185 57.114 58.200 0.165 0.000 1.120 33 S CB 0.430 63.774 63.200 0.239 0.000 0.968 33 S HN 0.384 nan 8.310 nan 0.000 0.467 34 P HA 0.331 nan 4.420 nan 0.000 0.271 34 P C -1.050 176.335 177.300 0.143 0.000 1.218 34 P CA -0.548 62.629 63.100 0.128 0.000 0.780 34 P CB 0.623 32.370 31.700 0.078 0.000 0.901 35 L N 1.883 123.191 121.223 0.143 0.000 2.341 35 L HA 0.443 4.787 4.340 0.006 0.000 0.267 35 L C 0.672 177.618 176.870 0.127 0.000 1.009 35 L CA -0.365 54.552 54.840 0.128 0.000 0.819 35 L CB 1.709 43.859 42.059 0.151 0.000 1.323 35 L HN 0.498 nan 8.230 nan 0.000 0.425 36 S N 1.161 116.915 115.700 0.090 0.000 2.690 36 S HA 0.470 4.944 4.470 0.006 0.000 0.291 36 S C 0.883 175.501 174.600 0.030 0.000 1.138 36 S CA -0.710 57.532 58.200 0.071 0.000 1.013 36 S CB 0.998 64.213 63.200 0.025 0.000 1.053 36 S HN 0.609 nan 8.310 nan 0.000 0.539 37 M N 0.633 120.181 119.600 -0.087 0.000 2.476 37 M HA -0.019 4.465 4.480 0.006 0.000 0.262 37 M C 2.178 178.421 176.300 -0.096 0.000 1.079 37 M CA 0.957 56.153 55.300 -0.173 0.000 1.104 37 M CB -0.359 31.993 32.600 -0.414 0.000 1.409 37 M HN 0.859 nan 8.290 nan 0.000 0.467 38 K N 0.729 121.088 120.400 -0.069 0.000 2.001 38 K HA -0.183 4.140 4.320 0.006 0.000 0.208 38 K C 1.819 178.386 176.600 -0.054 0.000 1.048 38 K CA 1.498 57.751 56.287 -0.056 0.000 0.932 38 K CB 0.044 32.516 32.500 -0.046 0.000 0.715 38 K HN 0.344 nan 8.250 nan 0.000 0.437 39 Q N 0.289 120.062 119.800 -0.045 0.000 2.061 39 Q HA -0.177 4.167 4.340 0.006 0.000 0.204 39 Q C 2.139 178.140 176.000 0.001 0.000 0.984 39 Q CA 1.319 57.075 55.803 -0.079 0.000 0.846 39 Q CB -0.108 28.599 28.738 -0.052 0.000 0.902 39 Q HN 0.188 nan 8.270 nan 0.000 0.421 40 L N 0.316 121.617 121.223 0.131 0.000 2.013 40 L HA -0.205 4.139 4.340 0.006 0.000 0.212 40 L C 2.182 179.150 176.870 0.162 0.000 1.073 40 L CA 1.442 56.435 54.840 0.254 0.000 0.753 40 L CB -1.159 40.985 42.059 0.141 0.000 0.890 40 L HN 0.288 nan 8.230 nan 0.000 0.432 41 L N -0.309 120.935 121.223 0.036 0.000 2.089 41 L HA -0.270 4.074 4.340 0.006 0.000 0.213 41 L C 2.106 178.973 176.870 -0.004 0.000 1.079 41 L CA 1.771 56.609 54.840 -0.003 0.000 0.758 41 L CB -1.034 41.003 42.059 -0.038 0.000 0.891 41 L HN 0.318 nan 8.230 nan 0.000 0.433 42 D N -1.869 118.501 120.400 -0.050 0.000 2.234 42 D HA -0.114 4.530 4.640 0.006 0.000 0.205 42 D C 1.910 178.143 176.300 -0.111 0.000 0.962 42 D CA 0.715 54.642 54.000 -0.121 0.000 0.855 42 D CB -0.138 40.525 40.800 -0.227 0.000 0.951 42 D HN 0.261 nan 8.370 nan 0.000 0.500 43 F N 0.050 119.996 119.950 -0.007 0.000 2.722 43 F HA 0.116 4.647 4.527 0.007 0.000 0.298 43 F C 2.135 177.963 175.800 0.048 0.000 1.175 43 F CA 0.578 58.608 58.000 0.049 0.000 1.462 43 F CB 0.140 39.179 39.000 0.065 0.000 1.111 43 F HN 0.003 nan 8.300 nan 0.000 0.592 44 G N -2.351 106.519 108.800 0.117 0.000 3.443 44 G HA2 0.150 4.114 3.960 0.006 0.000 0.252 44 G HA3 0.150 4.114 3.960 0.006 0.000 0.252 44 G C 0.889 175.793 174.900 0.006 0.000 1.015 44 G CA 0.100 45.208 45.100 0.012 0.000 0.891 44 G HN 0.185 nan 8.290 nan 0.000 0.510 45 S N 0.832 116.539 115.700 0.012 0.000 3.320 45 S HA 0.156 4.630 4.470 0.006 0.000 0.185 45 S C 1.515 176.121 174.600 0.011 0.000 1.028 45 S CA -0.008 58.191 58.200 -0.001 0.000 1.641 45 S CB -0.017 63.174 63.200 -0.016 0.000 0.630 45 S HN 0.126 nan 8.310 nan 0.000 0.555 46 E N 1.752 121.953 120.200 0.001 0.000 2.455 46 E HA -0.075 4.279 4.350 0.006 0.000 0.202 46 E C 0.321 176.934 176.600 0.022 0.000 1.045 46 E CA 0.255 56.659 56.400 0.006 0.000 0.872 46 E CB -0.619 29.078 29.700 -0.006 0.000 0.792 46 E HN 0.375 nan 8.360 nan 0.000 0.542 47 N N 0.202 118.922 118.700 0.033 0.000 2.466 47 N HA 0.142 4.885 4.740 0.006 0.000 0.263 47 N C 0.447 176.035 175.510 0.130 0.000 1.178 47 N CA 0.055 53.143 53.050 0.064 0.000 0.983 47 N CB 0.380 38.903 38.487 0.061 0.000 1.331 47 N HN 0.092 nan 8.380 nan 0.000 0.500 48 A N 2.524 125.403 122.820 0.098 0.000 2.235 48 A HA 0.016 4.340 4.320 0.006 0.000 0.208 48 A C 0.599 178.239 177.584 0.093 0.000 1.172 48 A CA -0.067 52.040 52.037 0.116 0.000 0.786 48 A CB -0.255 18.783 19.000 0.063 0.000 0.804 48 A HN 0.657 nan 8.150 nan 0.000 0.479 49 C N 1.947 121.299 119.300 0.087 0.000 2.305 49 C HA 0.196 4.660 4.460 0.006 0.000 0.378 49 C C 1.803 176.797 174.990 0.006 0.000 1.047 49 C CA 0.022 59.060 59.018 0.034 0.000 1.385 49 C CB -1.707 26.065 27.740 0.054 0.000 1.825 49 C HN 0.786 nan 8.230 nan 0.000 0.508 50 E N 2.085 122.059 120.200 -0.377 0.000 2.482 50 E HA -0.099 4.255 4.350 0.006 0.000 0.196 50 E C 1.765 178.234 176.600 -0.218 0.000 1.047 50 E CA 0.445 56.355 56.400 -0.817 0.000 0.869 50 E CB -0.013 28.499 29.700 -1.979 0.000 0.836 50 E HN 0.667 nan 8.360 nan 0.000 0.520 51 R N 0.539 120.971 120.500 -0.112 0.000 2.117 51 R HA -0.094 4.250 4.340 0.006 0.000 0.243 51 R C 1.883 178.255 176.300 0.120 0.000 1.143 51 R CA 2.016 58.120 56.100 0.006 0.000 0.968 51 R CB -0.368 29.932 30.300 0.000 0.000 0.863 51 R HN 0.243 nan 8.270 nan 0.000 0.444 52 T N -0.251 114.389 114.554 0.144 0.000 2.937 52 T HA -0.069 4.284 4.350 0.006 0.000 0.260 52 T C 1.850 176.743 174.700 0.321 0.000 1.051 52 T CA 1.173 63.411 62.100 0.229 0.000 1.141 52 T CB -0.053 68.959 68.868 0.240 0.000 0.879 52 T HN 0.204 nan 8.240 nan 0.000 0.459 53 S N 1.016 116.915 115.700 0.333 0.000 2.382 53 S HA -0.106 4.367 4.470 0.006 0.000 0.228 53 S C 1.766 176.469 174.600 0.170 0.000 1.027 53 S CA 0.929 59.261 58.200 0.220 0.000 0.991 53 S CB -0.549 62.867 63.200 0.361 0.000 0.823 53 S HN 0.488 nan 8.310 nan 0.000 0.469 54 F N 2.054 121.965 119.950 -0.066 0.000 2.234 54 F HA 0.160 4.691 4.527 0.006 0.000 0.299 54 F C 2.102 177.649 175.800 -0.421 0.000 1.087 54 F CA 1.148 58.873 58.000 -0.458 0.000 1.340 54 F CB -0.698 38.023 39.000 -0.466 0.000 1.031 54 F HN 0.260 nan 8.300 nan 0.000 0.500 55 A N -0.330 122.304 122.820 -0.310 0.000 1.975 55 A HA -0.033 4.291 4.320 0.006 0.000 0.215 55 A C 2.023 179.466 177.584 -0.234 0.000 1.170 55 A CA 0.867 52.680 52.037 -0.374 0.000 0.656 55 A CB -1.374 17.579 19.000 -0.079 0.000 0.821 55 A HN 0.488 nan 8.150 nan 0.000 0.449 56 F N 0.867 120.707 119.950 -0.185 0.000 2.031 56 F HA -0.119 4.412 4.527 0.006 0.000 0.295 56 F C 1.901 177.588 175.800 -0.189 0.000 1.133 56 F CA 1.878 59.808 58.000 -0.117 0.000 1.188 56 F CB -0.412 38.578 39.000 -0.016 0.000 0.974 56 F HN 0.121 nan 8.300 nan 0.000 0.473 57 L N 0.572 121.691 121.223 -0.174 0.000 2.141 57 L HA -0.166 4.177 4.340 0.006 0.000 0.209 57 L C 2.573 179.288 176.870 -0.258 0.000 1.094 57 L CA 1.517 56.233 54.840 -0.208 0.000 0.763 57 L CB -0.741 41.338 42.059 0.033 0.000 0.908 57 L HN 0.219 nan 8.230 nan 0.000 0.437 58 R N -0.113 120.118 120.500 -0.449 0.000 2.285 58 R HA -0.186 4.158 4.340 0.006 0.000 0.213 58 R C 1.967 177.997 176.300 -0.451 0.000 1.068 58 R CA 1.126 56.944 56.100 -0.469 0.000 1.004 58 R CB -0.088 29.648 30.300 -0.940 0.000 0.873 58 R HN 0.273 nan 8.270 nan 0.000 0.467 59 Q N 0.879 120.420 119.800 -0.430 0.000 2.274 59 Q HA -0.020 4.324 4.340 0.006 0.000 0.198 59 Q C 1.726 177.517 176.000 -0.349 0.000 0.955 59 Q CA 1.245 56.865 55.803 -0.304 0.000 0.859 59 Q CB 0.118 28.679 28.738 -0.295 0.000 0.956 59 Q HN 0.285 nan 8.270 nan 0.000 0.516 60 E N 0.182 120.066 120.200 -0.526 0.000 2.077 60 E HA -0.099 4.255 4.350 0.006 0.000 0.193 60 E C 1.846 178.264 176.600 -0.304 0.000 0.989 60 E CA 1.318 57.413 56.400 -0.509 0.000 0.800 60 E CB -0.358 28.808 29.700 -0.889 0.000 0.746 60 E HN 0.447 nan 8.360 nan 0.000 0.452 61 L N 0.338 121.399 121.223 -0.270 0.000 2.017 61 L HA -0.126 4.218 4.340 0.006 0.000 0.208 61 L C -0.561 176.187 176.870 -0.203 0.000 1.073 61 L CA 1.522 56.242 54.840 -0.200 0.000 0.745 61 L CB -1.547 40.410 42.059 -0.169 0.000 0.894 61 L HN 0.205 nan 8.230 nan 0.000 0.432 62 P HA -0.134 nan 4.420 nan 0.000 0.215 62 P C 1.950 179.130 177.300 -0.199 0.000 1.153 62 P CA 1.152 64.053 63.100 -0.331 0.000 0.853 62 P CB 0.046 31.313 31.700 -0.721 0.000 0.788 63 V N -0.001 119.830 119.914 -0.139 0.000 2.295 63 V HA -0.237 3.886 4.120 0.006 0.000 0.246 63 V C 2.502 178.598 176.094 0.004 0.000 1.049 63 V CA 1.815 64.122 62.300 0.012 0.000 1.024 63 V CB -0.971 30.844 31.823 -0.015 0.000 0.648 63 V HN 0.080 nan 8.190 nan 0.000 0.447 64 R N -0.289 120.173 120.500 -0.062 0.000 2.066 64 R HA -0.058 4.286 4.340 0.006 0.000 0.232 64 R C 2.316 178.567 176.300 -0.083 0.000 1.131 64 R CA 1.333 57.396 56.100 -0.062 0.000 0.955 64 R CB -0.489 29.753 30.300 -0.097 0.000 0.851 64 R HN 0.407 nan 8.270 nan 0.000 0.432 65 L N 0.254 121.397 121.223 -0.133 0.000 2.131 65 L HA -0.147 4.196 4.340 0.006 0.000 0.210 65 L C 2.633 179.488 176.870 -0.024 0.000 1.092 65 L CA 1.180 55.921 54.840 -0.164 0.000 0.759 65 L CB -0.495 41.446 42.059 -0.197 0.000 0.903 65 L HN 0.251 nan 8.230 nan 0.000 0.435 66 A N -0.289 122.540 122.820 0.014 0.000 1.898 66 A HA -0.154 4.169 4.320 0.006 0.000 0.214 66 A C 2.074 179.693 177.584 0.058 0.000 1.183 66 A CA 1.266 53.347 52.037 0.074 0.000 0.622 66 A CB -0.550 18.545 19.000 0.158 0.000 0.824 66 A HN 0.419 nan 8.150 nan 0.000 0.444 67 N N -0.523 118.221 118.700 0.073 0.000 2.104 67 N HA -0.173 4.570 4.740 0.006 0.000 0.190 67 N C 1.586 177.124 175.510 0.048 0.000 1.024 67 N CA 1.757 54.865 53.050 0.096 0.000 0.853 67 N CB -0.171 38.395 38.487 0.131 0.000 1.008 67 N HN 0.453 nan 8.380 nan 0.000 0.424 68 I N 1.156 121.764 120.570 0.064 0.000 2.876 68 I HA -0.038 4.136 4.170 0.006 0.000 0.264 68 I C 1.933 178.135 176.117 0.142 0.000 1.204 68 I CA 0.515 61.892 61.300 0.129 0.000 1.485 68 I CB 0.046 38.142 38.000 0.161 0.000 1.103 68 I HN 0.077 nan 8.210 nan 0.000 0.446 69 L N -0.141 121.142 121.223 0.099 0.000 2.093 69 L HA -0.188 4.156 4.340 0.006 0.000 0.208 69 L C 2.377 179.190 176.870 -0.095 0.000 1.085 69 L CA 1.100 55.978 54.840 0.064 0.000 0.755 69 L CB -0.478 41.630 42.059 0.081 0.000 0.904 69 L HN 0.096 nan 8.230 nan 0.000 0.435 70 K N 0.313 120.574 120.400 -0.232 0.000 2.097 70 K HA -0.195 4.129 4.320 0.006 0.000 0.205 70 K C 1.930 178.080 176.600 -0.750 0.000 1.050 70 K CA 1.238 57.194 56.287 -0.552 0.000 0.938 70 K CB -0.009 31.986 32.500 -0.842 0.000 0.718 70 K HN 0.207 nan 8.250 nan 0.000 0.442 71 E N -0.352 119.540 120.200 -0.513 0.000 2.358 71 E HA -0.018 4.335 4.350 0.006 0.000 0.195 71 E C 1.487 178.014 176.600 -0.123 0.000 1.010 71 E CA 0.354 56.651 56.400 -0.173 0.000 0.856 71 E CB 0.090 29.901 29.700 0.185 0.000 0.795 71 E HN 0.286 nan 8.360 nan 0.000 0.504 72 I N 1.034 121.518 120.570 -0.144 0.000 2.546 72 I HA -0.176 3.997 4.170 0.006 0.000 0.255 72 I C 1.362 177.310 176.117 -0.282 0.000 1.163 72 I CA 0.630 61.773 61.300 -0.262 0.000 1.457 72 I CB -0.064 37.830 38.000 -0.176 0.000 1.092 72 I HN 0.031 nan 8.210 nan 0.000 0.434 73 D N 0.897 121.164 120.400 -0.222 0.000 2.310 73 D HA -0.038 4.606 4.640 0.006 0.000 0.212 73 D C 2.069 178.270 176.300 -0.165 0.000 0.965 73 D CA 1.039 54.932 54.000 -0.177 0.000 0.879 73 D CB 0.127 40.846 40.800 -0.135 0.000 0.921 73 D HN 0.364 nan 8.370 nan 0.000 0.510 74 I N -0.135 120.325 120.570 -0.184 0.000 3.228 74 I HA -0.059 4.115 4.170 0.006 0.000 0.279 74 I C 0.385 176.365 176.117 -0.227 0.000 1.221 74 I CA -0.304 60.892 61.300 -0.175 0.000 1.458 74 I CB 0.186 38.084 38.000 -0.170 0.000 1.105 74 I HN -0.096 nan 8.210 nan 0.000 0.445 75 L N 2.080 123.106 121.223 -0.328 0.000 2.536 75 L HA -0.039 4.304 4.340 0.006 0.000 0.294 75 L C -1.896 174.770 176.870 -0.339 0.000 1.257 75 L CA -0.517 54.072 54.840 -0.418 0.000 0.850 75 L CB -0.916 40.776 42.059 -0.612 0.000 1.105 75 L HN -0.118 nan 8.230 nan 0.000 0.517 76 P HA 0.065 nan 4.420 nan 0.000 0.268 76 P C 0.739 177.849 177.300 -0.316 0.000 1.208 76 P CA -0.048 62.860 63.100 -0.320 0.000 0.777 76 P CB 0.344 31.800 31.700 -0.406 0.000 0.875 77 T N 0.751 115.192 114.554 -0.189 0.000 2.624 77 T HA -0.261 4.093 4.350 0.006 0.000 0.268 77 T C 1.681 176.282 174.700 -0.166 0.000 1.041 77 T CA 1.781 63.794 62.100 -0.144 0.000 1.159 77 T CB -0.599 68.224 68.868 -0.075 0.000 0.863 77 T HN 0.489 nan 8.240 nan 0.000 0.434 78 Q N -0.035 119.678 119.800 -0.145 0.000 2.291 78 Q HA 0.088 4.431 4.340 0.006 0.000 0.206 78 Q C 1.989 177.877 176.000 -0.187 0.000 0.976 78 Q CA 0.811 56.568 55.803 -0.078 0.000 0.875 78 Q CB -0.288 28.535 28.738 0.143 0.000 0.927 78 Q HN 0.473 nan 8.270 nan 0.000 0.450 79 L N -1.259 119.707 121.223 -0.428 0.000 2.130 79 L HA -0.057 4.287 4.340 0.006 0.000 0.200 79 L C 1.764 178.441 176.870 -0.322 0.000 1.075 79 L CA 0.705 55.271 54.840 -0.457 0.000 0.768 79 L CB -0.190 41.438 42.059 -0.719 0.000 0.933 79 L HN 0.086 nan 8.230 nan 0.000 0.451 80 V N 0.503 120.226 119.914 -0.318 0.000 2.594 80 V HA -0.255 3.869 4.120 0.006 0.000 0.253 80 V C 1.262 177.234 176.094 -0.203 0.000 1.069 80 V CA 1.754 63.894 62.300 -0.267 0.000 1.082 80 V CB -0.870 30.808 31.823 -0.241 0.000 0.680 80 V HN 0.512 nan 8.190 nan 0.000 0.469 81 N N -0.352 118.246 118.700 -0.171 0.000 2.313 81 N HA 0.028 4.772 4.740 0.006 0.000 0.207 81 N C 0.542 175.985 175.510 -0.112 0.000 1.141 81 N CA 0.197 53.171 53.050 -0.128 0.000 0.830 81 N CB 0.154 38.582 38.487 -0.098 0.000 1.008 81 N HN 0.632 nan 8.380 nan 0.000 0.481 82 T N -2.224 112.253 114.554 -0.128 0.000 2.919 82 T HA 0.080 4.434 4.350 0.006 0.000 0.302 82 T C 1.615 176.243 174.700 -0.120 0.000 1.031 82 T CA -0.394 61.644 62.100 -0.102 0.000 1.127 82 T CB 1.370 70.179 68.868 -0.098 0.000 0.952 82 T HN 0.169 nan 8.240 nan 0.000 0.540 83 S N 2.778 118.420 115.700 -0.097 0.000 2.389 83 S HA -0.222 4.252 4.470 0.006 0.000 0.231 83 S C 2.054 176.562 174.600 -0.152 0.000 1.052 83 S CA 1.607 59.742 58.200 -0.109 0.000 1.053 83 S CB -1.220 61.935 63.200 -0.074 0.000 0.886 83 S HN 0.743 nan 8.310 nan 0.000 0.456 84 S N 1.202 116.820 115.700 -0.137 0.000 2.377 84 S HA 0.091 4.565 4.470 0.006 0.000 0.223 84 S C 2.009 176.472 174.600 -0.228 0.000 1.030 84 S CA 0.920 59.028 58.200 -0.154 0.000 0.970 84 S CB -0.549 62.598 63.200 -0.089 0.000 0.830 84 S HN 0.398 nan 8.310 nan 0.000 0.473 85 V N 2.209 121.989 119.914 -0.224 0.000 2.427 85 V HA -0.137 3.987 4.120 0.006 0.000 0.248 85 V C 2.622 178.536 176.094 -0.300 0.000 1.051 85 V CA 1.427 63.561 62.300 -0.278 0.000 1.048 85 V CB -0.580 31.075 31.823 -0.279 0.000 0.666 85 V HN 0.387 nan 8.190 nan 0.000 0.456 86 Q N -0.914 118.727 119.800 -0.265 0.000 2.167 86 Q HA -0.128 4.216 4.340 0.006 0.000 0.202 86 Q C 2.173 177.957 176.000 -0.360 0.000 0.970 86 Q CA 1.265 56.913 55.803 -0.259 0.000 0.855 86 Q CB -0.412 28.207 28.738 -0.199 0.000 0.911 86 Q HN 0.470 nan 8.270 nan 0.000 0.438 87 L N -0.274 120.668 121.223 -0.468 0.000 2.056 87 L HA -0.109 4.235 4.340 0.006 0.000 0.207 87 L C 2.267 178.462 176.870 -1.124 0.000 1.078 87 L CA 1.119 55.465 54.840 -0.823 0.000 0.749 87 L CB -0.712 40.847 42.059 -0.833 0.000 0.901 87 L HN -0.054 nan 8.230 nan 0.000 0.433 88 V N -0.491 118.982 119.914 -0.735 0.000 2.287 88 V HA -0.353 3.770 4.120 0.006 0.000 0.248 88 V C 2.600 178.424 176.094 -0.450 0.000 1.053 88 V CA 2.006 64.000 62.300 -0.510 0.000 1.027 88 V CB -0.577 31.020 31.823 -0.376 0.000 0.646 88 V HN 0.439 nan 8.190 nan 0.000 0.447 89 K N 0.535 120.725 120.400 -0.350 0.000 2.044 89 K HA -0.217 4.107 4.320 0.006 0.000 0.210 89 K C 2.334 178.866 176.600 -0.114 0.000 1.049 89 K CA 2.005 58.176 56.287 -0.193 0.000 0.927 89 K CB -0.245 32.150 32.500 -0.174 0.000 0.713 89 K HN 0.670 nan 8.250 nan 0.000 0.443 90 S N -0.652 114.921 115.700 -0.211 0.000 2.406 90 S HA -0.107 4.367 4.470 0.006 0.000 0.228 90 S C 1.678 176.313 174.600 0.058 0.000 1.020 90 S CA 0.502 58.634 58.200 -0.113 0.000 0.965 90 S CB -0.443 62.637 63.200 -0.199 0.000 0.798 90 S HN 0.343 nan 8.310 nan 0.000 0.488 91 W N 1.163 122.489 121.300 0.044 0.000 2.379 91 W HA 0.089 4.751 4.660 0.004 0.000 0.307 91 W C 2.257 178.971 176.519 0.325 0.000 1.200 91 W CA 0.110 57.549 57.345 0.156 0.000 1.297 91 W CB -1.448 28.090 29.460 0.130 0.000 1.140 91 W HN 0.281 nan 8.180 nan 0.000 0.507 92 Y N 0.286 120.749 120.300 0.271 0.000 2.145 92 Y HA -0.188 4.367 4.550 0.008 0.000 0.286 92 Y C 2.531 178.529 175.900 0.164 0.000 1.145 92 Y CA 0.606 58.819 58.100 0.188 0.000 1.148 92 Y CB -1.461 37.043 38.460 0.073 0.000 0.981 92 Y HN -0.101 nan 8.280 nan 0.000 0.507 93 I N -0.271 120.472 120.570 0.289 0.000 2.315 93 I HA -0.335 3.838 4.170 0.006 0.000 0.251 93 I C 2.407 178.623 176.117 0.166 0.000 1.125 93 I CA 1.587 62.991 61.300 0.174 0.000 1.392 93 I CB -0.270 37.795 38.000 0.108 0.000 1.065 93 I HN 0.213 nan 8.210 nan 0.000 0.424 94 Q N 0.856 120.785 119.800 0.216 0.000 2.049 94 Q HA -0.107 4.237 4.340 0.006 0.000 0.198 94 Q C 2.310 178.406 176.000 0.161 0.000 0.971 94 Q CA 2.031 57.945 55.803 0.185 0.000 0.833 94 Q CB -0.192 28.684 28.738 0.229 0.000 0.896 94 Q HN 0.365 nan 8.270 nan 0.000 0.434 95 S N 0.672 116.496 115.700 0.208 0.000 2.368 95 S HA -0.116 4.357 4.470 0.006 0.000 0.225 95 S C 1.847 176.478 174.600 0.051 0.000 1.030 95 S CA 1.063 59.324 58.200 0.101 0.000 0.999 95 S CB -0.510 62.741 63.200 0.086 0.000 0.844 95 S HN 0.474 nan 8.310 nan 0.000 0.459 96 L N 1.108 122.371 121.223 0.067 0.000 1.990 96 L HA -0.202 4.141 4.340 0.006 0.000 0.213 96 L C 2.331 179.201 176.870 0.001 0.000 1.072 96 L CA 1.488 56.323 54.840 -0.008 0.000 0.755 96 L CB -0.330 41.734 42.059 0.009 0.000 0.889 96 L HN 0.255 nan 8.230 nan 0.000 0.432 97 M N -0.324 119.306 119.600 0.051 0.000 2.082 97 M HA -0.260 4.223 4.480 0.006 0.000 0.258 97 M C 1.938 178.285 176.300 0.078 0.000 1.069 97 M CA 1.752 57.087 55.300 0.059 0.000 1.102 97 M CB -1.575 31.068 32.600 0.072 0.000 1.336 97 M HN 0.294 nan 8.290 nan 0.000 0.404 98 D N 0.078 120.533 120.400 0.092 0.000 2.144 98 D HA -0.075 4.568 4.640 0.006 0.000 0.199 98 D C 2.272 178.715 176.300 0.238 0.000 0.984 98 D CA 1.032 55.115 54.000 0.138 0.000 0.834 98 D CB -0.271 40.590 40.800 0.103 0.000 0.955 98 D HN 0.342 nan 8.370 nan 0.000 0.465 99 L N 0.076 121.393 121.223 0.158 0.000 2.156 99 L HA -0.064 4.280 4.340 0.006 0.000 0.208 99 L C 2.398 179.471 176.870 0.338 0.000 1.095 99 L CA 0.301 55.278 54.840 0.227 0.000 0.770 99 L CB -0.150 41.934 42.059 0.042 0.000 0.914 99 L HN -0.101 nan 8.230 nan 0.000 0.439 100 V N -0.110 119.909 119.914 0.174 0.000 2.626 100 V HA -0.237 3.887 4.120 0.006 0.000 0.252 100 V C 2.205 178.471 176.094 0.286 0.000 1.067 100 V CA 1.511 63.870 62.300 0.098 0.000 1.081 100 V CB -0.448 31.292 31.823 -0.139 0.000 0.686 100 V HN 0.459 nan 8.190 nan 0.000 0.468 101 E N -0.675 119.665 120.200 0.234 0.000 2.338 101 E HA -0.136 4.218 4.350 0.006 0.000 0.197 101 E C 1.580 178.229 176.600 0.080 0.000 1.007 101 E CA 0.898 57.368 56.400 0.116 0.000 0.849 101 E CB -0.086 29.622 29.700 0.012 0.000 0.774 101 E HN 0.636 nan 8.360 nan 0.000 0.506 102 F N -0.543 119.552 119.950 0.242 0.000 2.797 102 F HA 0.051 4.582 4.527 0.006 0.000 0.302 102 F C 1.440 177.310 175.800 0.116 0.000 1.130 102 F CA 0.407 58.543 58.000 0.226 0.000 1.387 102 F CB 0.110 39.295 39.000 0.307 0.000 1.107 102 F HN 0.057 nan 8.300 nan 0.000 0.577 103 H N -0.164 118.992 119.070 0.143 0.000 2.495 103 H HA -0.103 4.456 4.556 0.006 0.000 0.287 103 H C 2.117 177.494 175.328 0.082 0.000 1.033 103 H CA 1.554 57.648 56.048 0.076 0.000 1.307 103 H CB -0.059 29.756 29.762 0.088 0.000 1.401 103 H HN 0.465 nan 8.280 nan 0.000 0.555 104 E N 0.632 120.943 120.200 0.185 0.000 2.230 104 E HA -0.012 4.342 4.350 0.006 0.000 0.192 104 E C 0.269 176.932 176.600 0.105 0.000 0.987 104 E CA 0.212 56.682 56.400 0.117 0.000 0.841 104 E CB 0.229 29.971 29.700 0.070 0.000 0.783 104 E HN 0.193 nan 8.360 nan 0.000 0.481 105 K N 1.643 122.125 120.400 0.135 0.000 2.180 105 K HA 0.139 4.463 4.320 0.006 0.000 0.251 105 K C 0.195 176.899 176.600 0.173 0.000 1.014 105 K CA 0.146 56.511 56.287 0.130 0.000 0.913 105 K CB 1.179 33.762 32.500 0.138 0.000 1.008 105 K HN 0.118 nan 8.250 nan 0.000 0.490 106 S N 0.567 116.329 115.700 0.104 0.000 2.578 106 S HA 0.266 4.740 4.470 0.006 0.000 0.283 106 S C -1.742 172.904 174.600 0.076 0.000 1.195 106 S CA -1.366 56.898 58.200 0.106 0.000 1.050 106 S CB 1.376 64.604 63.200 0.047 0.000 1.012 106 S HN 0.382 nan 8.310 nan 0.000 0.511 107 P HA 0.002 nan 4.420 nan 0.000 0.234 107 P C 0.225 177.470 177.300 -0.092 0.000 1.167 107 P CA 0.793 63.926 63.100 0.054 0.000 0.763 107 P CB 0.009 31.851 31.700 0.236 0.000 0.835 108 D N -0.329 120.042 120.400 -0.049 0.000 2.333 108 D HA -0.053 4.590 4.640 0.006 0.000 0.208 108 D C 0.397 176.649 176.300 -0.081 0.000 0.984 108 D CA 0.596 54.563 54.000 -0.055 0.000 0.873 108 D CB -0.144 40.644 40.800 -0.020 0.000 0.935 108 D HN 0.185 nan 8.370 nan 0.000 0.521 109 D N 2.433 122.769 120.400 -0.106 0.000 2.416 109 D HA -0.062 4.581 4.640 0.006 0.000 0.240 109 D C 1.839 178.062 176.300 -0.128 0.000 1.250 109 D CA -0.112 53.830 54.000 -0.097 0.000 0.967 109 D CB 0.564 41.319 40.800 -0.076 0.000 1.059 109 D HN -0.020 nan 8.370 nan 0.000 0.512 110 Q N 3.420 123.166 119.800 -0.091 0.000 2.290 110 Q HA -0.304 4.039 4.340 0.006 0.000 0.211 110 Q C 1.170 177.134 176.000 -0.059 0.000 0.991 110 Q CA 1.484 57.240 55.803 -0.079 0.000 0.893 110 Q CB -0.308 28.403 28.738 -0.045 0.000 0.913 110 Q HN 0.340 nan 8.270 nan 0.000 0.428 111 K N 0.862 121.236 120.400 -0.043 0.000 2.167 111 K HA 0.126 4.450 4.320 0.006 0.000 0.203 111 K C 2.023 178.634 176.600 0.017 0.000 1.052 111 K CA 1.249 57.532 56.287 -0.008 0.000 0.956 111 K CB -0.440 32.057 32.500 -0.005 0.000 0.735 111 K HN 0.246 nan 8.250 nan 0.000 0.451 112 A N 0.872 123.672 122.820 -0.034 0.000 1.872 112 A HA -0.029 4.294 4.320 0.006 0.000 0.214 112 A C 2.123 179.662 177.584 -0.076 0.000 1.187 112 A CA 1.289 53.332 52.037 0.009 0.000 0.614 112 A CB -0.722 18.190 19.000 -0.146 0.000 0.826 112 A HN 0.294 nan 8.150 nan 0.000 0.442 113 L N -0.302 120.745 121.223 -0.294 0.000 2.081 113 L HA -0.211 4.132 4.340 0.006 0.000 0.212 113 L C 2.915 179.786 176.870 0.002 0.000 1.080 113 L CA 1.788 56.468 54.840 -0.268 0.000 0.754 113 L CB -0.357 41.560 42.059 -0.237 0.000 0.893 113 L HN 0.567 nan 8.230 nan 0.000 0.433 114 S N -1.037 114.686 115.700 0.038 0.000 2.421 114 S HA -0.125 4.349 4.470 0.006 0.000 0.224 114 S C 1.598 176.274 174.600 0.127 0.000 1.035 114 S CA 0.605 58.854 58.200 0.082 0.000 0.953 114 S CB -0.047 63.185 63.200 0.053 0.000 0.810 114 S HN 0.349 nan 8.310 nan 0.000 0.497 115 D N 0.656 121.176 120.400 0.199 0.000 2.144 115 D HA -0.076 4.568 4.640 0.006 0.000 0.199 115 D C 1.549 178.009 176.300 0.267 0.000 0.984 115 D CA 0.872 55.050 54.000 0.297 0.000 0.834 115 D CB -0.426 40.636 40.800 0.436 0.000 0.955 115 D HN 0.450 nan 8.370 nan 0.000 0.465 116 F N 1.703 121.612 119.950 -0.069 0.000 2.095 116 F HA -0.248 4.283 4.527 0.007 0.000 0.298 116 F C 2.317 177.958 175.800 -0.265 0.000 1.104 116 F CA 0.996 58.639 58.000 -0.595 0.000 1.232 116 F CB -0.431 38.240 39.000 -0.547 0.000 0.987 116 F HN -0.223 nan 8.300 nan 0.000 0.475 117 V N 0.428 120.337 119.914 -0.009 0.000 2.282 117 V HA -0.360 3.764 4.120 0.006 0.000 0.249 117 V C 2.169 178.216 176.094 -0.078 0.000 1.057 117 V CA 2.324 64.628 62.300 0.006 0.000 1.032 117 V CB -0.731 31.174 31.823 0.138 0.000 0.645 117 V HN 0.330 nan 8.190 nan 0.000 0.447 118 D N 0.147 120.525 120.400 -0.035 0.000 2.117 118 D HA -0.137 4.507 4.640 0.006 0.000 0.198 118 D C 2.389 178.639 176.300 -0.083 0.000 0.982 118 D CA 2.076 56.058 54.000 -0.030 0.000 0.828 118 D CB -0.354 40.461 40.800 0.025 0.000 0.967 118 D HN 0.662 nan 8.370 nan 0.000 0.464 119 T N -0.626 113.851 114.554 -0.129 0.000 2.821 119 T HA -0.053 4.301 4.350 0.006 0.000 0.267 119 T C 2.397 176.922 174.700 -0.291 0.000 1.046 119 T CA 0.470 62.478 62.100 -0.153 0.000 1.139 119 T CB -0.593 68.212 68.868 -0.105 0.000 0.871 119 T HN 0.086 nan 8.240 nan 0.000 0.454 120 L N 0.395 121.342 121.223 -0.461 0.000 2.012 120 L HA 0.005 4.348 4.340 0.006 0.000 0.210 120 L C 2.874 179.595 176.870 -0.248 0.000 1.073 120 L CA 1.523 56.104 54.840 -0.432 0.000 0.748 120 L CB -0.655 41.109 42.059 -0.491 0.000 0.891 120 L HN 0.259 nan 8.230 nan 0.000 0.431 121 I N 0.028 120.495 120.570 -0.173 0.000 2.248 121 I HA -0.353 3.820 4.170 0.006 0.000 0.248 121 I C 2.715 178.759 176.117 -0.122 0.000 1.107 121 I CA 1.476 62.708 61.300 -0.114 0.000 1.373 121 I CB -0.371 37.586 38.000 -0.071 0.000 1.055 121 I HN 0.305 nan 8.210 nan 0.000 0.418 122 K N 0.867 121.190 120.400 -0.128 0.000 2.097 122 K HA -0.140 4.184 4.320 0.006 0.000 0.206 122 K C 2.021 178.525 176.600 -0.160 0.000 1.049 122 K CA 1.272 57.491 56.287 -0.112 0.000 0.933 122 K CB 0.142 32.596 32.500 -0.078 0.000 0.717 122 K HN 0.129 nan 8.250 nan 0.000 0.442 123 V N 1.230 121.006 119.914 -0.229 0.000 2.488 123 V HA -0.118 4.006 4.120 0.006 0.000 0.246 123 V C 2.500 178.345 176.094 -0.414 0.000 1.046 123 V CA 1.149 63.226 62.300 -0.371 0.000 1.053 123 V CB -0.483 31.085 31.823 -0.426 0.000 0.679 123 V HN 0.335 nan 8.190 nan 0.000 0.458 124 R N 0.677 121.023 120.500 -0.257 0.000 2.103 124 R HA -0.178 4.165 4.340 0.006 0.000 0.242 124 R C 2.113 178.365 176.300 -0.081 0.000 1.142 124 R CA 1.785 57.801 56.100 -0.140 0.000 0.960 124 R CB -0.643 29.604 30.300 -0.089 0.000 0.858 124 R HN 0.522 nan 8.270 nan 0.000 0.439 125 N N 0.521 119.156 118.700 -0.110 0.000 2.062 125 N HA -0.181 4.563 4.740 0.006 0.000 0.191 125 N C 1.837 177.278 175.510 -0.114 0.000 1.042 125 N CA 1.149 54.142 53.050 -0.095 0.000 0.845 125 N CB -0.522 37.901 38.487 -0.108 0.000 1.024 125 N HN 0.244 nan 8.380 nan 0.000 0.424 126 R N 0.569 120.965 120.500 -0.173 0.000 2.119 126 R HA -0.143 4.201 4.340 0.006 0.000 0.246 126 R C 1.362 177.463 176.300 -0.331 0.000 1.146 126 R CA 1.613 57.547 56.100 -0.276 0.000 0.962 126 R CB -0.325 29.880 30.300 -0.158 0.000 0.863 126 R HN 0.549 nan 8.270 nan 0.000 0.442 127 H N -1.827 117.108 119.070 -0.226 0.000 2.547 127 H HA -0.048 4.511 4.556 0.006 0.000 0.266 127 H C 1.598 176.860 175.328 -0.110 0.000 0.988 127 H CA 0.107 56.083 56.048 -0.121 0.000 1.147 127 H CB 0.086 29.890 29.762 0.069 0.000 1.365 127 H HN 0.389 nan 8.280 nan 0.000 0.589 128 H N 1.380 120.392 119.070 -0.097 0.000 2.456 128 H HA -0.065 4.494 4.556 0.006 0.000 0.296 128 H C 0.832 176.128 175.328 -0.054 0.000 1.079 128 H CA 0.832 56.844 56.048 -0.060 0.000 1.322 128 H CB 0.416 30.132 29.762 -0.076 0.000 1.388 128 H HN 0.347 nan 8.280 nan 0.000 0.538 129 N N 0.666 119.249 118.700 -0.195 0.000 2.322 129 N HA -0.022 4.722 4.740 0.006 0.000 0.194 129 N C 1.732 177.269 175.510 0.045 0.000 1.126 129 N CA 0.057 53.037 53.050 -0.117 0.000 0.845 129 N CB 0.668 39.136 38.487 -0.032 0.000 0.976 129 N HN 0.176 nan 8.380 nan 0.000 0.475 130 V N 0.334 120.284 119.914 0.061 0.000 2.358 130 V HA -0.143 3.981 4.120 0.006 0.000 0.246 130 V C 2.285 178.554 176.094 0.292 0.000 1.047 130 V CA 1.268 63.721 62.300 0.256 0.000 1.035 130 V CB -0.263 31.692 31.823 0.221 0.000 0.658 130 V HN 0.159 nan 8.190 nan 0.000 0.452 131 V N 1.700 121.755 119.914 0.236 0.000 2.379 131 V HA -0.030 4.093 4.120 0.006 0.000 0.245 131 V C 0.299 176.533 176.094 0.233 0.000 1.044 131 V CA 2.192 64.705 62.300 0.356 0.000 1.036 131 V CB -1.008 30.915 31.823 0.165 0.000 0.664 131 V HN 0.541 nan 8.190 nan 0.000 0.453 132 P HA -0.051 nan 4.420 nan 0.000 0.218 132 P C 1.797 179.134 177.300 0.062 0.000 1.152 132 P CA 1.658 64.772 63.100 0.024 0.000 0.826 132 P CB -0.288 31.410 31.700 -0.003 0.000 0.790 133 T N 0.499 115.123 114.554 0.117 0.000 2.665 133 T HA -0.210 4.144 4.350 0.006 0.000 0.268 133 T C 1.864 176.595 174.700 0.052 0.000 1.035 133 T CA 2.068 64.233 62.100 0.107 0.000 1.151 133 T CB -0.788 68.202 68.868 0.204 0.000 0.862 133 T HN 0.017 nan 8.240 nan 0.000 0.438 134 M N 1.697 121.347 119.600 0.083 0.000 2.144 134 M HA -0.026 4.458 4.480 0.006 0.000 0.260 134 M C 2.269 178.597 176.300 0.048 0.000 1.067 134 M CA 1.492 56.793 55.300 0.003 0.000 1.095 134 M CB -0.906 31.713 32.600 0.032 0.000 1.365 134 M HN 0.243 nan 8.290 nan 0.000 0.406 135 A N -0.226 122.654 122.820 0.101 0.000 1.858 135 A HA -0.211 4.113 4.320 0.006 0.000 0.216 135 A C 1.964 179.581 177.584 0.055 0.000 1.190 135 A CA 1.806 53.890 52.037 0.078 0.000 0.617 135 A CB -0.860 18.047 19.000 -0.155 0.000 0.827 135 A HN 0.649 nan 8.150 nan 0.000 0.443 136 Q N -0.332 119.481 119.800 0.022 0.000 2.152 136 Q HA -0.176 4.168 4.340 0.006 0.000 0.206 136 Q C 2.070 178.082 176.000 0.021 0.000 0.985 136 Q CA 1.650 57.466 55.803 0.022 0.000 0.863 136 Q CB -1.212 27.534 28.738 0.013 0.000 0.904 136 Q HN 0.660 nan 8.270 nan 0.000 0.422 137 G N 1.743 110.543 108.800 -0.000 0.000 2.448 137 G HA2 -0.154 3.809 3.960 0.006 0.000 0.219 137 G HA3 -0.154 3.809 3.960 0.006 0.000 0.219 137 G C 1.581 176.486 174.900 0.009 0.000 1.127 137 G CA 1.047 46.127 45.100 -0.032 0.000 0.766 137 G HN 0.528 nan 8.290 nan 0.000 0.552 138 I N -2.617 117.988 120.570 0.058 0.000 2.927 138 I HA 0.238 4.412 4.170 0.006 0.000 0.268 138 I C 1.996 178.196 176.117 0.137 0.000 1.153 138 I CA 0.017 61.391 61.300 0.123 0.000 1.459 138 I CB -0.125 37.966 38.000 0.152 0.000 1.149 138 I HN -0.155 nan 8.210 nan 0.000 0.443 139 I N 2.179 122.815 120.570 0.111 0.000 3.010 139 I HA -0.134 4.039 4.170 0.006 0.000 0.271 139 I C 2.055 178.211 176.117 0.065 0.000 1.293 139 I CA 1.371 62.726 61.300 0.091 0.000 1.452 139 I CB -1.176 36.869 38.000 0.077 0.000 1.082 139 I HN 0.495 nan 8.210 nan 0.000 0.484 140 E N -0.574 119.669 120.200 0.071 0.000 2.132 140 E HA -0.064 4.290 4.350 0.006 0.000 0.193 140 E C 0.725 177.375 176.600 0.083 0.000 0.951 140 E CA 0.046 56.481 56.400 0.060 0.000 0.843 140 E CB 0.057 29.785 29.700 0.048 0.000 0.807 140 E HN 0.298 nan 8.360 nan 0.000 0.467 153 Q N -0.501 119.350 119.800 0.084 0.000 2.402 153 Q HA 0.249 4.593 4.340 0.006 0.000 0.206 153 Q C 0.628 176.704 176.000 0.126 0.000 0.919 153 Q CA 0.507 56.366 55.803 0.093 0.000 0.923 153 Q CB 0.046 28.813 28.738 0.049 0.000 1.048 153 Q HN 0.472 nan 8.270 nan 0.000 0.515 154 N N -0.137 118.634 118.700 0.118 0.000 2.395 154 N HA -0.042 4.701 4.740 0.006 0.000 0.175 154 N C 1.624 177.279 175.510 0.241 0.000 1.029 154 N CA 0.130 53.275 53.050 0.157 0.000 0.897 154 N CB 0.275 38.810 38.487 0.080 0.000 0.991 154 N HN 0.289 nan 8.380 nan 0.000 0.441 155 L N 1.577 122.920 121.223 0.201 0.000 1.971 155 L HA -0.248 4.096 4.340 0.006 0.000 0.215 155 L C 2.534 179.562 176.870 0.263 0.000 1.072 155 L CA 1.838 56.816 54.840 0.231 0.000 0.758 155 L CB -0.965 41.216 42.059 0.204 0.000 0.889 155 L HN 0.251 nan 8.230 nan 0.000 0.433 156 Q N -0.763 119.193 119.800 0.259 0.000 2.045 156 Q HA -0.310 4.034 4.340 0.006 0.000 0.206 156 Q C 2.162 178.328 176.000 0.278 0.000 0.991 156 Q CA 2.321 58.306 55.803 0.303 0.000 0.851 156 Q CB -0.666 28.227 28.738 0.259 0.000 0.911 156 Q HN 0.468 nan 8.270 nan 0.000 0.418 157 Y N -0.195 120.193 120.300 0.147 0.000 2.151 157 Y HA -0.280 4.274 4.550 0.006 0.000 0.284 157 Y C 1.856 177.822 175.900 0.110 0.000 1.166 157 Y CA 2.057 60.234 58.100 0.129 0.000 1.163 157 Y CB -0.511 38.035 38.460 0.144 0.000 0.974 157 Y HN 0.366 nan 8.280 nan 0.000 0.511 158 F N -0.217 119.791 119.950 0.096 0.000 2.128 158 F HA -0.128 4.402 4.527 0.005 0.000 0.295 158 F C 1.892 177.613 175.800 -0.130 0.000 1.100 158 F CA 1.454 59.426 58.000 -0.046 0.000 1.260 158 F CB -0.728 38.253 39.000 -0.032 0.000 1.009 158 F HN 0.000 nan 8.300 nan 0.000 0.476 159 L N 0.266 121.180 121.223 -0.514 0.000 2.079 159 L HA -0.236 4.107 4.340 0.006 0.000 0.210 159 L C 2.120 178.652 176.870 -0.563 0.000 1.081 159 L CA 1.586 55.936 54.840 -0.818 0.000 0.752 159 L CB -0.885 40.599 42.059 -0.958 0.000 0.896 159 L HN 0.152 nan 8.230 nan 0.000 0.433 160 D N -0.148 120.130 120.400 -0.202 0.000 2.144 160 D HA -0.149 4.495 4.640 0.006 0.000 0.199 160 D C 2.358 178.545 176.300 -0.187 0.000 0.984 160 D CA 1.140 55.116 54.000 -0.040 0.000 0.834 160 D CB 0.013 40.836 40.800 0.040 0.000 0.955 160 D HN 0.272 nan 8.370 nan 0.000 0.465 161 R N -0.619 119.685 120.500 -0.327 0.000 2.062 161 R HA -0.017 4.327 4.340 0.006 0.000 0.226 161 R C 2.226 178.334 176.300 -0.319 0.000 1.125 161 R CA 0.468 56.382 56.100 -0.309 0.000 0.966 161 R CB -0.458 29.643 30.300 -0.332 0.000 0.861 161 R HN 0.121 nan 8.270 nan 0.000 0.433 162 F N 0.400 119.924 119.950 -0.710 0.000 2.095 162 F HA -0.270 4.261 4.527 0.006 0.000 0.298 162 F C 1.645 177.172 175.800 -0.454 0.000 1.104 162 F CA 1.512 59.096 58.000 -0.693 0.000 1.232 162 F CB -0.212 38.027 39.000 -1.269 0.000 0.987 162 F HN -0.026 nan 8.300 nan 0.000 0.475 163 Y N -0.816 119.255 120.300 -0.381 0.000 2.263 163 Y HA -0.155 4.398 4.550 0.005 0.000 0.292 163 Y C 2.405 178.051 175.900 -0.423 0.000 1.130 163 Y CA 1.367 59.234 58.100 -0.388 0.000 1.179 163 Y CB -1.003 37.315 38.460 -0.237 0.000 0.998 163 Y HN 0.166 nan 8.280 nan 0.000 0.532 164 M N 0.478 119.950 119.600 -0.214 0.000 2.213 164 M HA -0.189 4.295 4.480 0.006 0.000 0.263 164 M C 1.968 178.084 176.300 -0.307 0.000 1.062 164 M CA 1.424 56.558 55.300 -0.276 0.000 1.105 164 M CB -0.670 31.824 32.600 -0.176 0.000 1.385 164 M HN 0.221 nan 8.290 nan 0.000 0.417 165 N N 0.021 118.542 118.700 -0.297 0.000 2.142 165 N HA -0.208 4.536 4.740 0.006 0.000 0.186 165 N C 2.033 177.353 175.510 -0.317 0.000 1.023 165 N CA 1.354 54.239 53.050 -0.276 0.000 0.852 165 N CB -0.249 38.073 38.487 -0.275 0.000 0.998 165 N HN 0.468 nan 8.380 nan 0.000 0.424 166 R N 0.646 120.916 120.500 -0.384 0.000 2.092 166 R HA 0.007 4.351 4.340 0.006 0.000 0.231 166 R C 2.404 178.545 176.300 -0.264 0.000 1.119 166 R CA 0.623 56.545 56.100 -0.298 0.000 0.970 166 R CB -0.215 29.925 30.300 -0.266 0.000 0.864 166 R HN 0.260 nan 8.270 nan 0.000 0.440 167 I N 1.122 121.464 120.570 -0.379 0.000 2.163 167 I HA -0.315 3.859 4.170 0.006 0.000 0.243 167 I C 2.504 178.313 176.117 -0.513 0.000 1.085 167 I CA 1.846 62.838 61.300 -0.514 0.000 1.347 167 I CB -0.255 37.229 38.000 -0.860 0.000 1.044 167 I HN 0.330 nan 8.210 nan 0.000 0.408 168 S N -0.325 115.070 115.700 -0.508 0.000 2.406 168 S HA -0.166 4.308 4.470 0.006 0.000 0.228 168 S C 2.057 176.603 174.600 -0.090 0.000 1.020 168 S CA 1.397 59.434 58.200 -0.270 0.000 0.965 168 S CB -0.954 62.206 63.200 -0.066 0.000 0.798 168 S HN 0.589 nan 8.310 nan 0.000 0.488 169 T N -0.072 114.405 114.554 -0.129 0.000 2.896 169 T HA 0.083 4.436 4.350 0.006 0.000 0.263 169 T C 1.928 176.596 174.700 -0.055 0.000 1.050 169 T CA 0.747 62.793 62.100 -0.089 0.000 1.140 169 T CB -0.488 68.298 68.868 -0.137 0.000 0.877 169 T HN 0.456 nan 8.240 nan 0.000 0.457 170 R N 0.333 120.799 120.500 -0.057 0.000 2.096 170 R HA -0.024 4.320 4.340 0.006 0.000 0.235 170 R C 2.474 178.794 176.300 0.034 0.000 1.127 170 R CA 1.705 57.801 56.100 -0.008 0.000 0.968 170 R CB -0.410 29.892 30.300 0.003 0.000 0.861 170 R HN 0.502 nan 8.270 nan 0.000 0.440 171 M N 0.113 119.744 119.600 0.051 0.000 2.254 171 M HA -0.034 4.450 4.480 0.006 0.000 0.265 171 M C 1.560 177.928 176.300 0.114 0.000 1.066 171 M CA 1.519 56.897 55.300 0.129 0.000 1.123 171 M CB 0.102 32.837 32.600 0.225 0.000 1.388 171 M HN 0.193 nan 8.290 nan 0.000 0.425 172 L N -0.839 120.438 121.223 0.091 0.000 2.131 172 L HA -0.087 4.256 4.340 0.006 0.000 0.206 172 L C 2.430 179.345 176.870 0.076 0.000 1.087 172 L CA 1.060 55.956 54.840 0.094 0.000 0.767 172 L CB -0.497 41.620 42.059 0.096 0.000 0.917 172 L HN 0.407 nan 8.230 nan 0.000 0.441 173 M N -0.573 119.045 119.600 0.029 0.000 2.123 173 M HA -0.186 4.298 4.480 0.006 0.000 0.263 173 M C 1.908 178.234 176.300 0.043 0.000 1.069 173 M CA 1.821 57.122 55.300 0.001 0.000 1.133 173 M CB -0.566 31.986 32.600 -0.080 0.000 1.356 173 M HN 0.290 nan 8.290 nan 0.000 0.415 174 N N -0.266 118.458 118.700 0.039 0.000 2.104 174 N HA -0.245 4.499 4.740 0.006 0.000 0.190 174 N C 1.778 177.315 175.510 0.045 0.000 1.024 174 N CA 1.159 54.235 53.050 0.043 0.000 0.853 174 N CB -0.075 38.445 38.487 0.055 0.000 1.008 174 N HN 0.224 nan 8.380 nan 0.000 0.424 175 Q N 0.598 120.432 119.800 0.055 0.000 2.030 175 Q HA -0.205 4.139 4.340 0.006 0.000 0.204 175 Q C 1.841 177.838 176.000 -0.005 0.000 0.986 175 Q CA 1.728 57.545 55.803 0.023 0.000 0.843 175 Q CB -0.458 28.306 28.738 0.044 0.000 0.904 175 Q HN 0.473 nan 8.270 nan 0.000 0.420 176 H N -0.855 118.223 119.070 0.014 0.000 2.352 176 H HA -0.078 4.482 4.556 0.006 0.000 0.299 176 H C 1.757 177.147 175.328 0.103 0.000 1.097 176 H CA 1.983 58.107 56.048 0.126 0.000 1.311 176 H CB -0.077 29.816 29.762 0.218 0.000 1.377 176 H HN 0.308 nan 8.280 nan 0.000 0.504 177 I N -0.148 120.533 120.570 0.186 0.000 2.315 177 I HA -0.222 3.952 4.170 0.006 0.000 0.248 177 I C 1.667 177.793 176.117 0.016 0.000 1.117 177 I CA 0.919 62.291 61.300 0.120 0.000 1.404 177 I CB 0.006 38.041 38.000 0.058 0.000 1.071 177 I HN 0.288 nan 8.210 nan 0.000 0.419 178 L N -0.023 121.174 121.223 -0.043 0.000 2.558 178 L HA 0.064 4.408 4.340 0.006 0.000 0.225 178 L C 1.879 178.650 176.870 -0.165 0.000 1.128 178 L CA 0.455 55.252 54.840 -0.073 0.000 0.868 178 L CB 0.117 42.150 42.059 -0.043 0.000 1.006 178 L HN 0.232 nan 8.230 nan 0.000 0.454 179 I N -2.506 117.857 120.570 -0.345 0.000 3.939 179 I HA 0.012 4.186 4.170 0.006 0.000 0.313 179 I C 1.212 176.908 176.117 -0.702 0.000 1.274 179 I CA 0.446 61.370 61.300 -0.627 0.000 1.301 179 I CB 0.433 37.808 38.000 -1.041 0.000 1.105 179 I HN 0.094 nan 8.210 nan 0.000 0.427 180 F N 0.328 120.218 119.950 -0.099 0.000 2.729 180 F HA 0.182 4.713 4.527 0.006 0.000 0.304 180 F C 1.729 177.517 175.800 -0.020 0.000 1.008 180 F CA -0.614 57.334 58.000 -0.088 0.000 1.188 180 F CB -0.465 38.416 39.000 -0.199 0.000 0.980 180 F HN -0.184 nan 8.300 nan 0.000 0.627 181 S N 1.264 117.055 115.700 0.152 0.000 2.566 181 S HA -0.046 4.428 4.470 0.006 0.000 0.280 181 S C 0.914 175.555 174.600 0.068 0.000 1.343 181 S CA -0.166 58.099 58.200 0.108 0.000 1.036 181 S CB 0.628 63.870 63.200 0.070 0.000 0.866 181 S HN 0.191 nan 8.310 nan 0.000 0.526 182 D N 1.403 121.836 120.400 0.055 0.000 2.149 182 D HA -0.019 4.624 4.640 0.006 0.000 0.201 182 D C 1.402 177.714 176.300 0.020 0.000 0.972 182 D CA 1.773 55.795 54.000 0.037 0.000 0.835 182 D CB -0.258 40.561 40.800 0.032 0.000 0.966 182 D HN 0.716 nan 8.370 nan 0.000 0.476 183 S N -0.953 114.757 115.700 0.016 0.000 2.819 183 S HA 0.225 4.699 4.470 0.006 0.000 0.249 183 S C 0.320 174.919 174.600 -0.002 0.000 1.030 183 S CA -0.518 57.684 58.200 0.005 0.000 1.052 183 S CB 0.929 64.131 63.200 0.004 0.000 1.017 183 S HN 0.049 nan 8.310 nan 0.000 0.576 184 Q N 1.718 121.517 119.800 -0.001 0.000 2.397 184 Q HA 0.346 4.690 4.340 0.006 0.000 0.260 184 Q C -0.230 175.759 176.000 -0.018 0.000 1.002 184 Q CA -0.206 55.592 55.803 -0.009 0.000 0.716 184 Q CB 1.543 30.278 28.738 -0.006 0.000 1.258 184 Q HN 0.454 nan 8.270 nan 0.000 0.477 185 T N -1.901 112.638 114.554 -0.025 0.000 3.044 185 T HA 0.332 4.686 4.350 0.006 0.000 0.260 185 T C 1.007 175.682 174.700 -0.041 0.000 1.019 185 T CA 0.246 62.324 62.100 -0.037 0.000 0.921 185 T CB 0.414 69.262 68.868 -0.034 0.000 1.053 185 T HN 0.765 nan 8.240 nan 0.000 0.533 186 G N 2.595 111.376 108.800 -0.032 0.000 2.581 186 G HA2 -0.314 3.650 3.960 0.006 0.000 0.289 186 G HA3 -0.314 3.650 3.960 0.006 0.000 0.289 186 G C -0.263 174.598 174.900 -0.064 0.000 1.303 186 G CA -0.081 45.002 45.100 -0.028 0.000 0.931 186 G HN 0.728 nan 8.290 nan 0.000 0.555 187 N N 1.830 120.469 118.700 -0.102 0.000 2.470 187 N HA 0.276 5.019 4.740 0.006 0.000 0.268 187 N C -0.574 174.794 175.510 -0.238 0.000 1.136 187 N CA -1.316 51.577 53.050 -0.262 0.000 0.961 187 N CB 1.446 39.556 38.487 -0.629 0.000 1.067 187 N HN 0.159 nan 8.380 nan 0.000 0.468 188 P HA -0.035 nan 4.420 nan 0.000 0.221 188 P C 0.977 178.221 177.300 -0.093 0.000 1.150 188 P CA 0.835 63.870 63.100 -0.108 0.000 0.800 188 P CB 0.325 31.978 31.700 -0.078 0.000 0.787 189 S N -1.478 114.131 115.700 -0.151 0.000 2.419 189 S HA -0.107 4.367 4.470 0.006 0.000 0.233 189 S C 0.856 175.521 174.600 0.108 0.000 1.016 189 S CA 0.781 58.959 58.200 -0.036 0.000 0.974 189 S CB -0.839 62.345 63.200 -0.027 0.000 0.786 189 S HN 0.461 nan 8.310 nan 0.000 0.492 190 H N -0.745 118.314 119.070 -0.019 0.000 2.483 190 H HA 0.422 4.982 4.556 0.006 0.000 0.338 190 H C -0.479 174.823 175.328 -0.044 0.000 1.152 190 H CA -0.839 55.192 56.048 -0.028 0.000 1.264 190 H CB 0.985 30.730 29.762 -0.029 0.000 1.510 190 H HN 0.112 nan 8.280 nan 0.000 0.530 191 I N 2.858 123.475 120.570 0.078 0.000 2.306 191 I HA 0.164 4.338 4.170 0.006 0.000 0.288 191 I C 1.033 177.139 176.117 -0.018 0.000 1.036 191 I CA 0.218 61.518 61.300 -0.000 0.000 1.221 191 I CB 0.490 38.479 38.000 -0.018 0.000 1.385 191 I HN 1.037 nan 8.210 nan 0.000 0.472 192 G N 5.348 114.123 108.800 -0.042 0.000 2.543 192 G HA2 -0.354 3.610 3.960 0.006 0.000 0.286 192 G HA3 -0.354 3.610 3.960 0.006 0.000 0.286 192 G C 0.611 175.527 174.900 0.027 0.000 1.153 192 G CA 0.489 45.566 45.100 -0.039 0.000 0.968 192 G HN 0.748 nan 8.290 nan 0.000 0.544 193 S N -0.204 115.498 115.700 0.003 0.000 2.593 193 S HA 0.597 5.070 4.470 0.006 0.000 0.236 193 S C 0.629 175.128 174.600 -0.168 0.000 0.991 193 S CA 0.242 58.442 58.200 0.001 0.000 0.963 193 S CB 0.118 63.318 63.200 -0.000 0.000 0.865 193 S HN 0.702 nan 8.310 nan 0.000 0.488 194 I N 2.775 123.250 120.570 -0.157 0.000 2.325 194 I HA 0.296 4.470 4.170 0.006 0.000 0.291 194 I C -0.381 175.571 176.117 -0.275 0.000 1.019 194 I CA -0.473 60.684 61.300 -0.239 0.000 1.302 194 I CB 0.903 38.804 38.000 -0.165 0.000 1.401 194 I HN 0.073 nan 8.210 nan 0.000 0.485 195 D N 9.733 129.890 120.400 -0.405 0.000 2.380 195 D HA 0.179 4.823 4.640 0.006 0.000 0.230 195 D C -1.569 174.692 176.300 -0.065 0.000 1.154 195 D CA -2.267 51.588 54.000 -0.242 0.000 0.859 195 D CB 1.444 42.070 40.800 -0.289 0.000 1.045 195 D HN 0.253 nan 8.370 nan 0.000 0.495 196 P HA -0.031 nan 4.420 nan 0.000 0.242 196 P C 0.057 177.378 177.300 0.035 0.000 1.197 196 P CA 0.462 63.559 63.100 -0.004 0.000 0.765 196 P CB 0.251 31.948 31.700 -0.004 0.000 0.936 197 N N -0.412 118.335 118.700 0.079 0.000 2.646 197 N HA 0.070 4.814 4.740 0.006 0.000 0.296 197 N C -1.052 174.638 175.510 0.300 0.000 1.886 197 N CA -0.419 52.721 53.050 0.150 0.000 0.855 197 N CB 0.212 38.739 38.487 0.066 0.000 1.336 197 N HN -0.099 nan 8.380 nan 0.000 0.496 198 C N 1.522 120.934 119.300 0.187 0.000 2.627 198 C HA 0.165 4.629 4.460 0.006 0.000 0.404 198 C C 0.671 175.647 174.990 -0.023 0.000 1.340 198 C CA -0.276 58.808 59.018 0.110 0.000 1.758 198 C CB -0.379 27.399 27.740 0.064 0.000 2.501 198 C HN 0.477 nan 8.230 nan 0.000 0.588 199 D N 5.097 125.444 120.400 -0.089 0.000 2.455 199 D HA 0.070 4.713 4.640 0.006 0.000 0.234 199 D C 1.239 177.434 176.300 -0.174 0.000 1.224 199 D CA 0.144 53.931 54.000 -0.355 0.000 0.999 199 D CB 0.681 41.411 40.800 -0.116 0.000 1.072 199 D HN 0.546 nan 8.370 nan 0.000 0.514 200 V N 3.654 123.456 119.914 -0.188 0.000 2.250 200 V HA -0.320 3.804 4.120 0.006 0.000 0.250 200 V C 2.618 178.683 176.094 -0.049 0.000 1.060 200 V CA 2.172 64.418 62.300 -0.090 0.000 1.030 200 V CB -0.820 30.946 31.823 -0.096 0.000 0.643 200 V HN 0.656 nan 8.190 nan 0.000 0.445 201 V N -0.457 119.418 119.914 -0.064 0.000 2.343 201 V HA -0.159 3.964 4.120 0.006 0.000 0.247 201 V C 2.513 178.614 176.094 0.012 0.000 1.051 201 V CA 1.966 64.254 62.300 -0.019 0.000 1.036 201 V CB -1.395 30.412 31.823 -0.027 0.000 0.654 201 V HN 0.412 nan 8.190 nan 0.000 0.451 202 A N 0.686 123.507 122.820 0.003 0.000 1.892 202 A HA -0.159 4.165 4.320 0.006 0.000 0.218 202 A C 2.413 180.047 177.584 0.083 0.000 1.188 202 A CA 2.738 54.799 52.037 0.041 0.000 0.631 202 A CB -1.182 17.842 19.000 0.039 0.000 0.822 202 A HN 0.597 nan 8.150 nan 0.000 0.447 203 V N -0.471 119.494 119.914 0.085 0.000 2.469 203 V HA -0.228 3.895 4.120 0.006 0.000 0.251 203 V C 2.498 178.680 176.094 0.146 0.000 1.064 203 V CA 1.893 64.273 62.300 0.134 0.000 1.066 203 V CB -0.806 31.089 31.823 0.119 0.000 0.667 203 V HN 0.381 nan 8.190 nan 0.000 0.461 204 V N -0.582 119.410 119.914 0.130 0.000 2.358 204 V HA -0.282 3.841 4.120 0.006 0.000 0.246 204 V C 2.446 178.694 176.094 0.258 0.000 1.047 204 V CA 1.916 64.350 62.300 0.224 0.000 1.035 204 V CB -0.582 31.346 31.823 0.174 0.000 0.658 204 V HN 0.556 nan 8.190 nan 0.000 0.452 205 Q N -0.515 119.368 119.800 0.138 0.000 2.050 205 Q HA -0.241 4.102 4.340 0.006 0.000 0.202 205 Q C 2.161 178.266 176.000 0.175 0.000 0.980 205 Q CA 1.903 57.771 55.803 0.107 0.000 0.840 205 Q CB -0.264 28.506 28.738 0.054 0.000 0.898 205 Q HN 0.623 nan 8.270 nan 0.000 0.424 206 D N 0.211 120.716 120.400 0.175 0.000 2.084 206 D HA -0.150 4.493 4.640 0.006 0.000 0.194 206 D C 1.743 178.178 176.300 0.226 0.000 0.990 206 D CA 1.616 55.737 54.000 0.201 0.000 0.826 206 D CB -0.127 40.812 40.800 0.231 0.000 0.971 206 D HN 0.218 nan 8.370 nan 0.000 0.453 207 A N -0.606 122.316 122.820 0.171 0.000 1.933 207 A HA -0.099 4.225 4.320 0.006 0.000 0.218 207 A C 2.301 180.079 177.584 0.324 0.000 1.175 207 A CA 1.208 53.263 52.037 0.029 0.000 0.628 207 A CB -1.111 17.828 19.000 -0.102 0.000 0.814 207 A HN 0.401 nan 8.150 nan 0.000 0.444 208 F N 0.759 120.802 119.950 0.155 0.000 2.084 208 F HA -0.107 4.424 4.527 0.007 0.000 0.296 208 F C 2.213 177.958 175.800 -0.092 0.000 1.111 208 F CA 2.066 59.918 58.000 -0.247 0.000 1.224 208 F CB -0.176 38.418 39.000 -0.675 0.000 0.991 208 F HN 0.306 nan 8.300 nan 0.000 0.471 209 E N -0.781 119.553 120.200 0.224 0.000 2.265 209 E HA -0.241 4.113 4.350 0.006 0.000 0.196 209 E C 2.265 178.918 176.600 0.088 0.000 0.996 209 E CA 0.906 57.394 56.400 0.146 0.000 0.832 209 E CB -0.426 29.369 29.700 0.159 0.000 0.756 209 E HN 0.516 nan 8.360 nan 0.000 0.491 210 C N -0.117 119.266 119.300 0.138 0.000 2.500 210 C HA -0.049 4.415 4.460 0.006 0.000 0.279 210 C C 3.057 178.185 174.990 0.231 0.000 1.288 210 C CA 1.208 60.334 59.018 0.181 0.000 1.710 210 C CB -0.698 27.188 27.740 0.244 0.000 2.052 210 C HN 0.426 nan 8.230 nan 0.000 0.488 211 S N 0.104 115.951 115.700 0.246 0.000 2.383 211 S HA -0.203 4.271 4.470 0.006 0.000 0.227 211 S C 2.229 176.753 174.600 -0.126 0.000 1.026 211 S CA 1.750 60.002 58.200 0.087 0.000 0.981 211 S CB -0.696 62.397 63.200 -0.177 0.000 0.818 211 S HN 0.712 nan 8.310 nan 0.000 0.472 212 R N 0.731 121.049 120.500 -0.304 0.000 2.127 212 R HA -0.105 4.239 4.340 0.006 0.000 0.238 212 R C 2.470 178.723 176.300 -0.078 0.000 1.134 212 R CA 2.023 57.943 56.100 -0.301 0.000 0.975 212 R CB -0.334 29.787 30.300 -0.298 0.000 0.865 212 R HN 0.756 nan 8.270 nan 0.000 0.447 213 M N -1.209 118.388 119.600 -0.005 0.000 2.501 213 M HA 0.082 4.566 4.480 0.006 0.000 0.261 213 M C 1.758 178.105 176.300 0.079 0.000 1.129 213 M CA 0.820 56.145 55.300 0.042 0.000 1.126 213 M CB -0.055 32.575 32.600 0.049 0.000 1.359 213 M HN 0.132 nan 8.290 nan 0.000 0.471 214 L N 1.238 122.524 121.223 0.106 0.000 2.046 214 L HA -0.121 4.222 4.340 0.006 0.000 0.208 214 L C 2.642 179.605 176.870 0.154 0.000 1.077 214 L CA 1.835 56.763 54.840 0.146 0.000 0.747 214 L CB -0.676 41.490 42.059 0.178 0.000 0.896 214 L HN 0.678 nan 8.230 nan 0.000 0.432 215 C N 0.013 119.373 119.300 0.101 0.000 2.419 215 C HA -0.114 4.350 4.460 0.006 0.000 0.281 215 C C 2.153 177.294 174.990 0.253 0.000 1.336 215 C CA 0.973 60.100 59.018 0.182 0.000 1.770 215 C CB -1.251 26.547 27.740 0.098 0.000 1.929 215 C HN 0.609 nan 8.230 nan 0.000 0.509 216 D N -0.131 120.359 120.400 0.150 0.000 2.363 216 D HA -0.076 4.568 4.640 0.006 0.000 0.220 216 D C 2.013 178.352 176.300 0.066 0.000 0.994 216 D CA 0.614 54.680 54.000 0.110 0.000 0.890 216 D CB -0.499 40.340 40.800 0.065 0.000 0.906 216 D HN 0.683 nan 8.370 nan 0.000 0.530 217 Q N -1.006 118.857 119.800 0.106 0.000 2.369 217 Q HA -0.087 4.257 4.340 0.006 0.000 0.206 217 Q C 0.751 176.594 176.000 -0.261 0.000 0.963 217 Q CA 1.037 56.823 55.803 -0.028 0.000 0.894 217 Q CB 0.223 29.007 28.738 0.077 0.000 0.965 217 Q HN 0.389 nan 8.270 nan 0.000 0.475 218 Y N -2.681 117.477 120.300 -0.237 0.000 2.452 218 Y HA 0.209 4.761 4.550 0.004 0.000 0.262 218 Y C -0.463 175.009 175.900 -0.713 0.000 1.089 218 Y CA -0.653 57.129 58.100 -0.529 0.000 1.262 218 Y CB 0.964 38.958 38.460 -0.778 0.000 1.236 218 Y HN -0.082 nan 8.280 nan 0.000 0.512 219 Y N -0.801 119.566 120.300 0.112 0.000 2.536 219 Y HA 0.276 4.830 4.550 0.007 0.000 0.347 219 Y C 0.552 176.466 175.900 0.023 0.000 1.000 219 Y CA -1.431 56.700 58.100 0.053 0.000 1.051 219 Y CB 1.046 39.530 38.460 0.039 0.000 1.259 219 Y HN -0.278 nan 8.280 nan 0.000 0.468 220 L N 0.549 121.877 121.223 0.174 0.000 2.275 220 L HA 0.027 4.371 4.340 0.006 0.000 0.215 220 L C -0.110 176.811 176.870 0.086 0.000 1.119 220 L CA 1.500 56.395 54.840 0.092 0.000 0.790 220 L CB -0.730 41.369 42.059 0.067 0.000 0.919 220 L HN 0.629 nan 8.230 nan 0.000 0.443 221 S N -1.547 114.221 115.700 0.114 0.000 2.579 221 S HA 0.560 5.034 4.470 0.006 0.000 0.272 221 S C -0.494 174.141 174.600 0.058 0.000 1.141 221 S CA -0.667 57.572 58.200 0.065 0.000 0.843 221 S CB 2.474 65.693 63.200 0.031 0.000 1.122 221 S HN 0.230 nan 8.310 nan 0.000 0.468 222 S N 0.588 116.304 115.700 0.027 0.000 2.548 222 S HA 0.788 5.262 4.470 0.006 0.000 0.286 222 S C -3.320 171.276 174.600 -0.007 0.000 1.098 222 S CA -1.746 56.449 58.200 -0.009 0.000 0.930 222 S CB 1.015 64.208 63.200 -0.012 0.000 1.070 222 S HN 0.354 nan 8.310 nan 0.000 0.480 223 P HA 0.203 nan 4.420 nan 0.000 0.267 223 P C -0.095 177.287 177.300 0.137 0.000 1.200 223 P CA -0.100 63.020 63.100 0.033 0.000 0.772 223 P CB 0.371 32.085 31.700 0.023 0.000 0.855 224 E N 0.521 120.785 120.200 0.106 0.000 2.351 224 E HA 0.298 4.651 4.350 0.006 0.000 0.255 224 E C -0.562 176.055 176.600 0.028 0.000 1.188 224 E CA -0.657 55.802 56.400 0.099 0.000 0.940 224 E CB 0.511 30.219 29.700 0.013 0.000 1.094 224 E HN 0.216 nan 8.360 nan 0.000 0.474 225 L N 1.309 122.375 121.223 -0.263 0.000 2.316 225 L HA 0.277 4.620 4.340 0.006 0.000 0.280 225 L C -0.892 175.771 176.870 -0.346 0.000 1.006 225 L CA -0.128 54.323 54.840 -0.648 0.000 0.836 225 L CB 0.787 41.911 42.059 -1.558 0.000 1.221 225 L HN 0.203 nan 8.230 nan 0.000 0.418 226 K N 6.189 126.457 120.400 -0.219 0.000 2.253 226 K HA 0.473 4.797 4.320 0.006 0.000 0.277 226 K C -1.333 175.191 176.600 -0.127 0.000 1.053 226 K CA -0.475 55.730 56.287 -0.136 0.000 0.892 226 K CB 1.423 33.879 32.500 -0.073 0.000 1.102 226 K HN 0.660 nan 8.250 nan 0.000 0.469 227 L N 2.263 123.415 121.223 -0.118 0.000 2.386 227 L HA 0.496 4.840 4.340 0.006 0.000 0.271 227 L C -1.113 175.726 176.870 -0.052 0.000 0.993 227 L CA -0.269 54.517 54.840 -0.090 0.000 0.819 227 L CB 2.305 44.292 42.059 -0.121 0.000 1.294 227 L HN 0.482 nan 8.230 nan 0.000 0.414 228 T N 3.388 117.923 114.554 -0.031 0.000 2.886 228 T HA 0.451 4.805 4.350 0.006 0.000 0.292 228 T C -1.252 173.440 174.700 -0.013 0.000 1.012 228 T CA -0.599 61.489 62.100 -0.019 0.000 0.982 228 T CB 1.799 70.659 68.868 -0.013 0.000 1.018 228 T HN 0.678 nan 8.240 nan 0.000 0.451 229 Q N 0.666 120.461 119.800 -0.008 0.000 2.351 229 Q HA 0.902 5.246 4.340 0.006 0.000 0.273 229 Q C -1.568 174.434 176.000 0.003 0.000 1.077 229 Q CA -1.112 54.689 55.803 -0.004 0.000 0.843 229 Q CB 2.167 30.903 28.738 -0.004 0.000 1.367 229 Q HN 0.365 nan 8.270 nan 0.000 0.449 230 V N 1.796 121.714 119.914 0.006 0.000 2.711 230 V HA 0.301 4.425 4.120 0.006 0.000 0.304 230 V C -1.203 174.902 176.094 0.018 0.000 1.097 230 V CA -0.851 61.456 62.300 0.012 0.000 0.906 230 V CB 2.003 33.830 31.823 0.007 0.000 1.015 230 V HN 0.873 nan 8.190 nan 0.000 0.427 231 N N 2.978 121.695 118.700 0.028 0.000 2.589 231 N HA 0.276 5.019 4.740 0.006 0.000 0.232 231 N C 1.128 176.654 175.510 0.027 0.000 1.015 231 N CA 0.575 53.648 53.050 0.040 0.000 0.931 231 N CB 2.021 40.550 38.487 0.070 0.000 1.150 231 N HN 0.826 nan 8.380 nan 0.000 0.512 232 G N 3.589 112.397 108.800 0.013 0.000 2.514 232 G HA2 -0.276 3.687 3.960 0.006 0.000 0.217 232 G HA3 -0.276 3.687 3.960 0.006 0.000 0.217 232 G C 1.403 176.280 174.900 -0.039 0.000 1.198 232 G CA 0.855 45.949 45.100 -0.009 0.000 0.780 232 G HN 0.515 nan 8.290 nan 0.000 0.565 233 K N -0.384 120.002 120.400 -0.023 0.000 1.981 233 K HA -0.044 4.280 4.320 0.006 0.000 0.227 233 K C 0.207 176.697 176.600 -0.183 0.000 1.030 233 K CA 0.765 57.006 56.287 -0.076 0.000 1.042 233 K CB -0.380 32.139 32.500 0.032 0.000 0.749 233 K HN 0.230 nan 8.250 nan 0.000 0.445 234 F N 2.287 122.246 119.950 0.016 0.000 2.334 234 F HA 0.255 4.786 4.527 0.006 0.000 0.367 234 F C -2.086 173.724 175.800 0.016 0.000 1.115 234 F CA -2.656 55.352 58.000 0.014 0.000 1.116 234 F CB 0.858 39.866 39.000 0.014 0.000 1.230 234 F HN 0.040 nan 8.300 nan 0.000 0.484 235 P HA -0.069 nan 4.420 nan 0.000 0.269 235 P C 0.220 177.587 177.300 0.112 0.000 1.211 235 P CA 0.479 63.637 63.100 0.096 0.000 0.781 235 P CB 0.447 32.182 31.700 0.058 0.000 0.877 236 D N -1.483 118.961 120.400 0.074 0.000 3.059 236 D HA -0.186 4.458 4.640 0.006 0.000 0.222 236 D C -0.086 176.255 176.300 0.068 0.000 1.185 236 D CA 1.345 55.382 54.000 0.061 0.000 0.904 236 D CB -0.400 40.431 40.800 0.053 0.000 1.122 236 D HN 0.448 nan 8.370 nan 0.000 0.410 237 Q N -0.377 119.477 119.800 0.091 0.000 2.226 237 Q HA 0.450 4.794 4.340 0.006 0.000 0.256 237 Q C -2.218 173.840 176.000 0.097 0.000 0.962 237 Q CA -1.542 54.312 55.803 0.086 0.000 0.887 237 Q CB 1.233 30.030 28.738 0.099 0.000 1.282 237 Q HN 0.010 nan 8.270 nan 0.000 0.449 238 P HA 0.058 nan 4.420 nan 0.000 0.268 238 P C -0.483 176.931 177.300 0.191 0.000 1.208 238 P CA 0.334 63.530 63.100 0.160 0.000 0.777 238 P CB 0.401 32.253 31.700 0.253 0.000 0.875 239 I N 3.234 123.852 120.570 0.081 0.000 2.304 239 I HA 0.256 4.430 4.170 0.006 0.000 0.291 239 I C 0.569 176.623 176.117 -0.105 0.000 1.018 239 I CA -0.105 61.212 61.300 0.029 0.000 1.260 239 I CB 0.177 38.163 38.000 -0.024 0.000 1.390 239 I HN 0.294 nan 8.210 nan 0.000 0.475 240 H N 7.313 126.400 119.070 0.028 0.000 2.806 240 H HA 0.683 5.243 4.556 0.006 0.000 0.367 240 H C -0.741 174.602 175.328 0.025 0.000 1.136 240 H CA -0.623 55.441 56.048 0.027 0.000 1.178 240 H CB 3.073 32.851 29.762 0.026 0.000 1.718 240 H HN 0.544 nan 8.280 nan 0.000 0.540 241 I N -1.522 119.116 120.570 0.113 0.000 3.006 241 I HA 0.395 4.569 4.170 0.006 0.000 0.306 241 I C -0.886 175.280 176.117 0.081 0.000 1.250 241 I CA -1.252 60.098 61.300 0.083 0.000 0.996 241 I CB 2.082 40.113 38.000 0.052 0.000 1.261 241 I HN 0.143 nan 8.210 nan 0.000 0.442 242 V N 3.823 123.768 119.914 0.053 0.000 2.479 242 V HA 0.251 4.375 4.120 0.006 0.000 0.281 242 V C -0.600 175.524 176.094 0.051 0.000 1.031 242 V CA 0.678 62.984 62.300 0.011 0.000 1.038 242 V CB -0.283 31.513 31.823 -0.045 0.000 0.981 242 V HN 0.651 nan 8.190 nan 0.000 0.478 243 Y N 3.091 123.304 120.300 -0.145 0.000 2.764 243 Y HA 0.548 5.101 4.550 0.006 0.000 0.331 243 Y C -0.559 175.219 175.900 -0.203 0.000 1.280 243 Y CA -0.960 57.033 58.100 -0.180 0.000 1.065 243 Y CB 1.984 40.388 38.460 -0.093 0.000 1.319 243 Y HN 0.202 nan 8.280 nan 0.000 0.453 244 V N 4.735 124.304 119.914 -0.575 0.000 2.304 244 V HA 0.221 4.344 4.120 0.006 0.000 0.269 244 V C -2.073 173.982 176.094 -0.066 0.000 1.036 244 V CA -1.347 60.718 62.300 -0.391 0.000 0.840 244 V CB 0.865 32.305 31.823 -0.639 0.000 1.036 244 V HN 0.662 nan 8.190 nan 0.000 0.466 245 P HA -0.168 nan 4.420 nan 0.000 0.216 245 P C 1.807 179.208 177.300 0.169 0.000 1.150 245 P CA 1.719 64.877 63.100 0.096 0.000 0.843 245 P CB 0.194 31.920 31.700 0.044 0.000 0.787 246 S N -1.867 113.904 115.700 0.119 0.000 2.383 246 S HA -0.202 4.272 4.470 0.006 0.000 0.227 246 S C 1.874 176.613 174.600 0.231 0.000 1.026 246 S CA 0.990 59.284 58.200 0.156 0.000 0.981 246 S CB -1.741 61.530 63.200 0.119 0.000 0.818 246 S HN 0.332 nan 8.310 nan 0.000 0.472 247 H N 0.626 119.713 119.070 0.028 0.000 2.321 247 H HA 0.008 4.568 4.556 0.007 0.000 0.300 247 H C 2.250 177.626 175.328 0.080 0.000 1.087 247 H CA 1.244 57.224 56.048 -0.113 0.000 1.319 247 H CB -0.188 29.650 29.762 0.127 0.000 1.379 247 H HN 0.253 nan 8.280 nan 0.000 0.501 248 L N 0.669 122.132 121.223 0.401 0.000 2.012 248 L HA -0.206 4.137 4.340 0.006 0.000 0.210 248 L C 2.340 179.320 176.870 0.183 0.000 1.073 248 L CA 1.931 56.914 54.840 0.239 0.000 0.748 248 L CB -0.873 41.289 42.059 0.171 0.000 0.891 248 L HN 0.259 nan 8.230 nan 0.000 0.431 249 H N -2.061 117.087 119.070 0.131 0.000 2.387 249 H HA -0.251 4.308 4.556 0.006 0.000 0.299 249 H C 2.315 177.724 175.328 0.135 0.000 1.099 249 H CA 2.147 58.267 56.048 0.120 0.000 1.315 249 H CB -0.038 29.777 29.762 0.089 0.000 1.380 249 H HN 0.649 nan 8.280 nan 0.000 0.513 250 H N -0.630 118.534 119.070 0.156 0.000 2.293 250 H HA -0.139 4.421 4.556 0.006 0.000 0.300 250 H C 2.282 177.658 175.328 0.081 0.000 1.082 250 H CA 2.070 58.167 56.048 0.082 0.000 1.308 250 H CB 0.005 29.649 29.762 -0.196 0.000 1.375 250 H HN 0.332 nan 8.280 nan 0.000 0.495 251 M N -0.066 119.676 119.600 0.238 0.000 2.073 251 M HA -0.217 4.267 4.480 0.006 0.000 0.258 251 M C 2.392 178.694 176.300 0.003 0.000 1.070 251 M CA 1.641 57.027 55.300 0.143 0.000 1.103 251 M CB -0.310 32.346 32.600 0.094 0.000 1.321 251 M HN 0.302 nan 8.290 nan 0.000 0.405 252 L N -1.119 120.056 121.223 -0.080 0.000 2.027 252 L HA -0.188 4.156 4.340 0.006 0.000 0.206 252 L C 2.552 179.241 176.870 -0.301 0.000 1.074 252 L CA 1.208 55.847 54.840 -0.335 0.000 0.745 252 L CB -0.720 41.164 42.059 -0.291 0.000 0.898 252 L HN 0.213 nan 8.230 nan 0.000 0.433 253 F N 1.666 121.499 119.950 -0.196 0.000 2.091 253 F HA -0.313 4.217 4.527 0.005 0.000 0.299 253 F C 2.553 178.333 175.800 -0.032 0.000 1.103 253 F CA 2.156 60.113 58.000 -0.073 0.000 1.228 253 F CB -0.209 38.723 39.000 -0.114 0.000 0.984 253 F HN 0.093 nan 8.300 nan 0.000 0.477 254 E N 0.769 120.935 120.200 -0.056 0.000 2.085 254 E HA -0.223 4.130 4.350 0.006 0.000 0.194 254 E C 2.025 178.522 176.600 -0.172 0.000 0.994 254 E CA 2.184 58.515 56.400 -0.115 0.000 0.801 254 E CB -0.745 28.994 29.700 0.066 0.000 0.743 254 E HN 0.590 nan 8.360 nan 0.000 0.453 255 L N -0.618 120.499 121.223 -0.177 0.000 2.313 255 L HA -0.023 4.321 4.340 0.006 0.000 0.214 255 L C 1.922 178.716 176.870 -0.127 0.000 1.119 255 L CA 0.268 55.000 54.840 -0.181 0.000 0.809 255 L CB -0.262 41.659 42.059 -0.229 0.000 0.933 255 L HN 0.133 nan 8.230 nan 0.000 0.449 256 F N 0.343 120.200 119.950 -0.154 0.000 2.187 256 F HA -0.095 4.435 4.527 0.006 0.000 0.295 256 F C 2.567 178.200 175.800 -0.278 0.000 1.091 256 F CA 0.795 58.695 58.000 -0.166 0.000 1.308 256 F CB -0.610 38.294 39.000 -0.161 0.000 1.030 256 F HN -0.038 nan 8.300 nan 0.000 0.487 257 K N 0.757 121.016 120.400 -0.236 0.000 2.020 257 K HA -0.227 4.096 4.320 0.006 0.000 0.212 257 K C 1.757 178.255 176.600 -0.171 0.000 1.050 257 K CA 1.764 57.860 56.287 -0.318 0.000 0.929 257 K CB -0.494 31.678 32.500 -0.547 0.000 0.714 257 K HN 0.160 nan 8.250 nan 0.000 0.443 258 N N 0.953 119.577 118.700 -0.127 0.000 2.043 258 N HA -0.168 4.576 4.740 0.006 0.000 0.193 258 N C 1.814 177.285 175.510 -0.066 0.000 1.037 258 N CA 1.745 54.747 53.050 -0.080 0.000 0.851 258 N CB -0.682 37.761 38.487 -0.073 0.000 1.027 258 N HN 0.358 nan 8.380 nan 0.000 0.422 259 A N 1.247 124.048 122.820 -0.032 0.000 1.873 259 A HA -0.182 4.142 4.320 0.006 0.000 0.218 259 A C 2.352 179.906 177.584 -0.050 0.000 1.193 259 A CA 1.883 53.916 52.037 -0.008 0.000 0.629 259 A CB -0.670 18.385 19.000 0.092 0.000 0.826 259 A HN 0.244 nan 8.150 nan 0.000 0.447 260 M N -1.593 117.962 119.600 -0.075 0.000 2.065 260 M HA -0.184 4.300 4.480 0.006 0.000 0.259 260 M C 2.443 178.636 176.300 -0.178 0.000 1.069 260 M CA 2.166 57.388 55.300 -0.131 0.000 1.110 260 M CB -0.373 32.126 32.600 -0.169 0.000 1.328 260 M HN 0.501 nan 8.290 nan 0.000 0.405 261 R N 0.400 120.809 120.500 -0.152 0.000 2.105 261 R HA -0.155 4.189 4.340 0.006 0.000 0.239 261 R C 2.030 178.238 176.300 -0.152 0.000 1.135 261 R CA 1.718 57.723 56.100 -0.158 0.000 0.967 261 R CB -0.212 30.038 30.300 -0.084 0.000 0.861 261 R HN 0.399 nan 8.270 nan 0.000 0.442 262 A N -0.716 122.039 122.820 -0.108 0.000 1.970 262 A HA -0.030 4.294 4.320 0.006 0.000 0.216 262 A C 2.022 179.564 177.584 -0.069 0.000 1.170 262 A CA 1.495 53.486 52.037 -0.078 0.000 0.645 262 A CB -0.342 18.614 19.000 -0.074 0.000 0.816 262 A HN 0.395 nan 8.150 nan 0.000 0.447 263 T N -0.582 113.915 114.554 -0.095 0.000 2.951 263 T HA -0.033 4.321 4.350 0.006 0.000 0.268 263 T C 1.745 176.380 174.700 -0.109 0.000 1.073 263 T CA 1.458 63.514 62.100 -0.074 0.000 1.134 263 T CB -0.075 68.748 68.868 -0.076 0.000 0.884 263 T HN 0.153 nan 8.240 nan 0.000 0.479 264 V N 1.159 120.938 119.914 -0.225 0.000 2.535 264 V HA -0.003 4.120 4.120 0.006 0.000 0.246 264 V C 2.553 178.511 176.094 -0.227 0.000 1.045 264 V CA 1.036 63.139 62.300 -0.328 0.000 1.058 264 V CB -0.282 31.078 31.823 -0.773 0.000 0.689 264 V HN 0.321 nan 8.190 nan 0.000 0.461 265 E N -0.061 120.042 120.200 -0.162 0.000 2.047 265 E HA -0.207 4.147 4.350 0.006 0.000 0.191 265 E C 2.154 178.752 176.600 -0.003 0.000 0.987 265 E CA 1.347 57.718 56.400 -0.048 0.000 0.799 265 E CB -0.432 29.263 29.700 -0.009 0.000 0.752 265 E HN 0.701 nan 8.360 nan 0.000 0.449 266 H N 0.467 119.490 119.070 -0.078 0.000 2.502 266 H HA 0.064 4.624 4.556 0.006 0.000 0.283 266 H C 0.340 175.638 175.328 -0.051 0.000 1.015 266 H CA 0.714 56.728 56.048 -0.056 0.000 1.298 266 H CB 0.527 30.251 29.762 -0.062 0.000 1.411 266 H HN 0.144 nan 8.280 nan 0.000 0.556 267 Q N 0.890 120.602 119.800 -0.146 0.000 2.211 267 Q HA 0.043 4.387 4.340 0.006 0.000 0.301 267 Q C 0.858 176.791 176.000 -0.111 0.000 0.884 267 Q CA -0.146 55.555 55.803 -0.170 0.000 1.115 267 Q CB 0.641 29.321 28.738 -0.096 0.000 1.217 267 Q HN 0.617 nan 8.270 nan 0.000 0.451 268 E N -0.324 119.819 120.200 -0.096 0.000 2.463 268 E HA -0.173 4.181 4.350 0.006 0.000 0.201 268 E C 0.947 177.521 176.600 -0.043 0.000 1.045 268 E CA 0.716 57.085 56.400 -0.051 0.000 0.872 268 E CB 0.162 29.847 29.700 -0.024 0.000 0.797 268 E HN 0.225 nan 8.360 nan 0.000 0.538 269 N N 0.813 119.474 118.700 -0.065 0.000 2.093 269 N HA -0.069 4.675 4.740 0.006 0.000 0.191 269 N C 0.562 176.050 175.510 -0.037 0.000 1.062 269 N CA 0.867 53.887 53.050 -0.049 0.000 0.854 269 N CB -0.330 38.120 38.487 -0.063 0.000 1.043 269 N HN 0.158 nan 8.380 nan 0.000 0.438 270 Q N 0.755 120.528 119.800 -0.044 0.000 2.722 270 Q HA 0.117 4.461 4.340 0.006 0.000 0.214 270 Q C -1.359 174.628 176.000 -0.021 0.000 1.109 270 Q CA -0.490 55.295 55.803 -0.030 0.000 1.066 270 Q CB -0.482 28.238 28.738 -0.030 0.000 1.290 270 Q HN 0.218 nan 8.270 nan 0.000 0.620 271 P HA -0.053 nan 4.420 nan 0.000 0.196 271 P C -0.565 176.730 177.300 -0.009 0.000 1.105 271 P CA 0.616 63.711 63.100 -0.008 0.000 0.866 271 P CB -0.299 31.398 31.700 -0.004 0.000 0.706 272 S N 0.609 116.304 115.700 -0.007 0.000 2.572 272 S HA 0.190 4.663 4.470 0.006 0.000 0.279 272 S C 0.404 174.995 174.600 -0.015 0.000 1.341 272 S CA -0.673 57.523 58.200 -0.007 0.000 1.043 272 S CB -0.353 62.846 63.200 -0.003 0.000 0.887 272 S HN -0.074 nan 8.310 nan 0.000 0.516 273 L N 1.907 123.118 121.223 -0.019 0.000 2.475 273 L HA 0.340 4.684 4.340 0.006 0.000 0.253 273 L C 1.148 178.008 176.870 -0.018 0.000 1.198 273 L CA 0.105 54.928 54.840 -0.028 0.000 0.814 273 L CB -0.268 41.767 42.059 -0.040 0.000 1.134 273 L HN 0.785 nan 8.230 nan 0.000 0.478 274 T N 2.564 117.106 114.554 -0.021 0.000 2.919 274 T HA 0.259 4.613 4.350 0.006 0.000 0.302 274 T C -2.091 172.602 174.700 -0.011 0.000 1.031 274 T CA -0.647 61.443 62.100 -0.017 0.000 1.127 274 T CB 0.846 69.696 68.868 -0.030 0.000 0.952 274 T HN 0.388 nan 8.240 nan 0.000 0.540 275 P HA 0.263 nan 4.420 nan 0.000 0.273 275 P C -0.418 176.888 177.300 0.009 0.000 1.250 275 P CA -0.420 62.681 63.100 0.001 0.000 0.793 275 P CB 0.446 32.136 31.700 -0.016 0.000 1.011 276 I N 0.963 121.554 120.570 0.035 0.000 2.331 276 I HA 0.188 4.362 4.170 0.006 0.000 0.292 276 I C 0.677 176.800 176.117 0.011 0.000 0.998 276 I CA -0.332 61.005 61.300 0.061 0.000 1.267 276 I CB 0.689 38.796 38.000 0.179 0.000 1.386 276 I HN 0.196 nan 8.210 nan 0.000 0.476 277 E N 6.155 126.373 120.200 0.030 0.000 2.134 277 E HA 0.476 4.829 4.350 0.006 0.000 0.278 277 E C -1.184 175.444 176.600 0.046 0.000 0.959 277 E CA -0.589 55.818 56.400 0.011 0.000 0.783 277 E CB 2.572 32.280 29.700 0.014 0.000 1.095 277 E HN 0.248 nan 8.360 nan 0.000 0.399 278 V N 4.700 124.630 119.914 0.026 0.000 2.540 278 V HA 0.437 4.561 4.120 0.006 0.000 0.302 278 V C -0.286 175.818 176.094 0.017 0.000 1.035 278 V CA -0.812 61.524 62.300 0.061 0.000 0.873 278 V CB 1.891 33.790 31.823 0.126 0.000 0.992 278 V HN 0.642 nan 8.190 nan 0.000 0.428 279 I N 4.889 125.466 120.570 0.012 0.000 2.433 279 I HA 0.644 4.817 4.170 0.006 0.000 0.292 279 I C -1.020 175.089 176.117 -0.012 0.000 1.001 279 I CA -0.583 60.715 61.300 -0.003 0.000 1.119 279 I CB 1.799 39.797 38.000 -0.004 0.000 1.289 279 I HN 0.387 nan 8.210 nan 0.000 0.438 280 V N 7.754 127.660 119.914 -0.014 0.000 2.394 280 V HA 0.472 4.595 4.120 0.006 0.000 0.282 280 V C -0.301 175.783 176.094 -0.017 0.000 1.031 280 V CA -0.484 61.802 62.300 -0.023 0.000 0.881 280 V CB 1.547 33.356 31.823 -0.023 0.000 0.982 280 V HN 0.498 nan 8.190 nan 0.000 0.451 281 V N 6.032 125.934 119.914 -0.020 0.000 2.577 281 V HA 0.484 4.608 4.120 0.006 0.000 0.303 281 V C -0.727 175.368 176.094 0.002 0.000 1.042 281 V CA -0.605 61.692 62.300 -0.005 0.000 0.872 281 V CB 1.899 33.723 31.823 0.001 0.000 0.998 281 V HN 0.662 nan 8.190 nan 0.000 0.423 282 L N 4.563 125.792 121.223 0.011 0.000 2.322 282 L HA 0.985 5.329 4.340 0.006 0.000 0.281 282 L C 0.342 177.226 176.870 0.023 0.000 1.014 282 L CA 0.633 55.485 54.840 0.020 0.000 0.815 282 L CB 1.377 43.452 42.059 0.027 0.000 1.247 282 L HN 0.729 nan 8.230 nan 0.000 0.421 283 G N 3.230 112.046 108.800 0.027 0.000 3.262 283 G HA2 0.248 4.212 3.960 0.006 0.000 0.229 283 G HA3 0.248 4.212 3.960 0.006 0.000 0.229 283 G C 0.022 174.933 174.900 0.018 0.000 1.280 283 G CA -0.168 44.944 45.100 0.020 0.000 0.951 283 G HN 0.615 nan 8.290 nan 0.000 0.589 284 K N -0.271 120.136 120.400 0.011 0.000 1.984 284 K HA -0.002 4.322 4.320 0.006 0.000 0.209 284 K C 1.935 178.546 176.600 0.018 0.000 1.046 284 K CA 1.791 58.083 56.287 0.008 0.000 0.934 284 K CB -0.122 32.378 32.500 -0.000 0.000 0.717 284 K HN 0.532 nan 8.250 nan 0.000 0.438 285 E N -0.279 119.935 120.200 0.022 0.000 2.447 285 E HA 0.056 4.410 4.350 0.006 0.000 0.204 285 E C -0.513 176.112 176.600 0.043 0.000 0.977 285 E CA -0.076 56.341 56.400 0.028 0.000 0.950 285 E CB 0.705 30.418 29.700 0.020 0.000 0.975 285 E HN 0.201 nan 8.360 nan 0.000 0.496 286 D N 0.816 121.247 120.400 0.051 0.000 2.350 286 D HA 0.240 4.884 4.640 0.006 0.000 0.245 286 D C -1.026 175.314 176.300 0.067 0.000 1.036 286 D CA -0.457 53.592 54.000 0.081 0.000 0.848 286 D CB 2.126 42.998 40.800 0.121 0.000 1.307 286 D HN -0.066 nan 8.370 nan 0.000 0.469 287 L N 2.203 123.462 121.223 0.061 0.000 2.298 287 L HA 0.418 4.762 4.340 0.006 0.000 0.284 287 L C -0.860 176.012 176.870 0.003 0.000 1.013 287 L CA -0.059 54.790 54.840 0.014 0.000 0.824 287 L CB 0.917 42.957 42.059 -0.030 0.000 1.221 287 L HN 0.285 nan 8.230 nan 0.000 0.418 288 T N 6.412 120.953 114.554 -0.022 0.000 2.829 288 T HA 0.646 4.999 4.350 0.006 0.000 0.280 288 T C -0.118 174.505 174.700 -0.128 0.000 0.999 288 T CA -0.301 61.734 62.100 -0.108 0.000 0.983 288 T CB 1.834 70.665 68.868 -0.061 0.000 0.968 288 T HN 0.437 nan 8.240 nan 0.000 0.446 289 I N 2.603 123.060 120.570 -0.189 0.000 2.468 289 I HA 0.434 4.608 4.170 0.006 0.000 0.285 289 I C -0.237 175.796 176.117 -0.141 0.000 1.039 289 I CA -0.804 60.416 61.300 -0.134 0.000 1.074 289 I CB 1.964 39.889 38.000 -0.125 0.000 1.228 289 I HN 0.310 nan 8.210 nan 0.000 0.436 290 K N 7.398 127.749 120.400 -0.081 0.000 2.307 290 K HA 0.651 4.974 4.320 0.006 0.000 0.263 290 K C -1.173 175.425 176.600 -0.003 0.000 0.973 290 K CA -0.503 55.755 56.287 -0.048 0.000 0.846 290 K CB 1.359 33.843 32.500 -0.026 0.000 1.100 290 K HN 0.572 nan 8.250 nan 0.000 0.438 291 I N 2.964 123.537 120.570 0.006 0.000 2.355 291 I HA 0.198 4.372 4.170 0.006 0.000 0.288 291 I C -0.476 175.681 176.117 0.067 0.000 0.999 291 I CA -0.575 60.763 61.300 0.063 0.000 1.163 291 I CB 1.947 39.963 38.000 0.026 0.000 1.316 291 I HN 0.478 nan 8.210 nan 0.000 0.454 292 S N 4.620 120.366 115.700 0.077 0.000 2.482 292 S HA 0.531 5.004 4.470 0.006 0.000 0.303 292 S C -0.840 173.784 174.600 0.040 0.000 1.091 292 S CA -0.774 57.458 58.200 0.054 0.000 1.057 292 S CB 1.619 64.849 63.200 0.049 0.000 1.031 292 S HN 0.750 nan 8.310 nan 0.000 0.485 293 D N 0.338 120.738 120.400 0.001 0.000 2.531 293 D HA 0.405 5.049 4.640 0.006 0.000 0.244 293 D C -0.500 175.718 176.300 -0.137 0.000 1.090 293 D CA -1.017 52.960 54.000 -0.038 0.000 0.989 293 D CB 0.877 41.663 40.800 -0.023 0.000 1.433 293 D HN 0.214 nan 8.370 nan 0.000 0.492 294 R N 0.512 120.907 120.500 -0.175 0.000 3.335 294 R HA 0.353 4.697 4.340 0.006 0.000 0.337 294 R C 0.461 176.632 176.300 -0.216 0.000 1.283 294 R CA -0.331 55.575 56.100 -0.323 0.000 1.246 294 R CB 0.993 31.105 30.300 -0.313 0.000 1.464 294 R HN 0.666 nan 8.270 nan 0.000 0.607 295 G N -0.536 108.143 108.800 -0.202 0.000 3.383 295 G HA2 0.234 4.198 3.960 0.006 0.000 0.251 295 G HA3 0.234 4.198 3.960 0.006 0.000 0.251 295 G C 1.014 175.690 174.900 -0.373 0.000 1.203 295 G CA 0.426 45.430 45.100 -0.160 0.000 0.852 295 G HN 0.530 nan 8.290 nan 0.000 0.531 296 G N -1.006 107.379 108.800 -0.692 0.000 2.299 296 G HA2 0.194 4.158 3.960 0.006 0.000 0.237 296 G HA3 0.194 4.158 3.960 0.006 0.000 0.237 296 G C 1.138 175.827 174.900 -0.352 0.000 1.027 296 G CA 0.660 45.188 45.100 -0.953 0.000 0.619 296 G HN 2.193 nan 8.290 nan 0.000 0.513 297 G N -1.842 106.829 108.800 -0.214 0.000 2.828 297 G HA2 0.397 4.361 3.960 0.006 0.000 0.463 297 G HA3 0.397 4.361 3.960 0.006 0.000 0.463 297 G C 0.281 175.143 174.900 -0.063 0.000 1.394 297 G CA 1.039 46.083 45.100 -0.094 0.000 0.862 297 G HN 2.259 nan 8.290 nan 0.000 0.540 298 V N -2.542 117.356 119.914 -0.027 0.000 2.876 298 V HA 0.922 5.046 4.120 0.006 0.000 0.312 298 V C -2.305 173.793 176.094 0.006 0.000 1.085 298 V CA -1.574 60.717 62.300 -0.014 0.000 0.945 298 V CB 2.336 34.147 31.823 -0.019 0.000 1.017 298 V HN 1.035 nan 8.190 nan 0.000 0.428 299 P HA 0.104 nan 4.420 nan 0.000 0.266 299 P C 1.171 178.487 177.300 0.026 0.000 1.195 299 P CA -0.038 63.074 63.100 0.021 0.000 0.768 299 P CB 1.053 32.764 31.700 0.019 0.000 0.838 300 L N 2.160 123.404 121.223 0.035 0.000 2.089 300 L HA -0.240 4.103 4.340 0.006 0.000 0.213 300 L C 2.652 179.544 176.870 0.036 0.000 1.079 300 L CA 1.840 56.705 54.840 0.041 0.000 0.758 300 L CB -0.268 41.818 42.059 0.044 0.000 0.891 300 L HN 0.487 nan 8.230 nan 0.000 0.433 301 R N -0.078 120.440 120.500 0.030 0.000 2.152 301 R HA -0.179 4.165 4.340 0.006 0.000 0.232 301 R C 2.107 178.424 176.300 0.028 0.000 1.117 301 R CA 1.569 57.685 56.100 0.027 0.000 0.981 301 R CB -0.114 30.200 30.300 0.023 0.000 0.870 301 R HN 0.504 nan 8.270 nan 0.000 0.451 302 I N -0.121 120.464 120.570 0.025 0.000 3.854 302 I HA -0.068 4.105 4.170 0.006 0.000 0.312 302 I C 1.333 177.462 176.117 0.020 0.000 1.273 302 I CA -0.038 61.273 61.300 0.019 0.000 1.298 302 I CB 0.218 38.224 38.000 0.011 0.000 1.071 302 I HN 0.124 nan 8.210 nan 0.000 0.428 303 I N 1.836 122.424 120.570 0.029 0.000 2.113 303 I HA -0.393 3.780 4.170 0.006 0.000 0.242 303 I C 1.740 177.922 176.117 0.107 0.000 1.057 303 I CA 2.064 63.394 61.300 0.050 0.000 1.314 303 I CB -1.397 36.645 38.000 0.072 0.000 1.022 303 I HN 0.313 nan 8.210 nan 0.000 0.408 304 D N -0.239 120.223 120.400 0.104 0.000 2.271 304 D HA -0.227 4.416 4.640 0.006 0.000 0.207 304 D C 2.205 178.565 176.300 0.100 0.000 0.983 304 D CA 1.136 55.206 54.000 0.117 0.000 0.878 304 D CB -0.114 40.724 40.800 0.064 0.000 0.920 304 D HN 0.502 nan 8.370 nan 0.000 0.479 305 R N 0.310 120.840 120.500 0.051 0.000 2.173 305 R HA 0.082 4.426 4.340 0.006 0.000 0.208 305 R C 1.778 178.059 176.300 -0.033 0.000 1.035 305 R CA 0.390 56.502 56.100 0.019 0.000 1.004 305 R CB -0.445 29.865 30.300 0.016 0.000 0.917 305 R HN 0.147 nan 8.270 nan 0.000 0.462 306 L N 0.117 121.289 121.223 -0.086 0.000 2.187 306 L HA -0.049 4.295 4.340 0.006 0.000 0.213 306 L C 1.071 177.719 176.870 -0.371 0.000 1.100 306 L CA 1.078 55.773 54.840 -0.241 0.000 0.765 306 L CB -0.175 41.670 42.059 -0.356 0.000 0.904 306 L HN 0.171 nan 8.230 nan 0.000 0.437 307 F N -1.068 118.794 119.950 -0.146 0.000 2.645 307 F HA 0.144 4.675 4.527 0.007 0.000 0.300 307 F C 1.203 176.816 175.800 -0.313 0.000 1.115 307 F CA -0.180 57.687 58.000 -0.221 0.000 1.355 307 F CB 0.132 39.035 39.000 -0.161 0.000 1.026 307 F HN -0.154 nan 8.300 nan 0.000 0.536 308 S N -1.260 114.358 115.700 -0.136 0.000 2.509 308 S HA 0.274 4.747 4.470 0.006 0.000 0.297 308 S C 0.601 175.055 174.600 -0.243 0.000 1.118 308 S CA -0.417 57.699 58.200 -0.141 0.000 1.074 308 S CB 0.725 63.922 63.200 -0.004 0.000 1.038 308 S HN 0.239 nan 8.310 nan 0.000 0.498 309 Y N 2.379 122.642 120.300 -0.062 0.000 2.519 309 Y HA 0.157 4.710 4.550 0.005 0.000 0.287 309 Y C 1.552 177.510 175.900 0.097 0.000 1.128 309 Y CA 0.218 58.240 58.100 -0.129 0.000 1.282 309 Y CB -0.040 38.296 38.460 -0.207 0.000 1.027 309 Y HN 0.487 nan 8.280 nan 0.000 0.551 331 G N -0.991 107.518 108.800 -0.486 0.000 2.650 331 G HA2 0.460 4.424 3.960 0.006 0.000 0.310 331 G HA3 0.460 4.424 3.960 0.006 0.000 0.310 331 G C -2.503 172.265 174.900 -0.220 0.000 1.270 331 G CA -0.757 44.084 45.100 -0.432 0.000 0.810 331 G HN 0.642 nan 8.290 nan 0.000 0.493 332 Y N 1.410 121.600 120.300 -0.183 0.000 2.477 332 Y HA 0.570 5.125 4.550 0.008 0.000 0.349 332 Y C 1.023 176.821 175.900 -0.169 0.000 0.977 332 Y CA -0.456 57.548 58.100 -0.160 0.000 1.214 332 Y CB 1.016 39.449 38.460 -0.045 0.000 1.124 332 Y HN 0.702 nan 8.280 nan 0.000 0.521 333 G N 2.088 110.809 108.800 -0.133 0.000 2.465 333 G HA2 -0.009 3.955 3.960 0.006 0.000 0.178 333 G HA3 -0.009 3.955 3.960 0.006 0.000 0.178 333 G C 0.929 175.803 174.900 -0.044 0.000 1.591 333 G CA -0.091 44.966 45.100 -0.071 0.000 0.689 333 G HN 0.467 nan 8.290 nan 0.000 0.708 334 L N 2.260 123.380 121.223 -0.172 0.000 1.997 334 L HA 0.025 4.369 4.340 0.006 0.000 0.216 334 L C -0.023 176.803 176.870 -0.073 0.000 1.074 334 L CA 2.430 57.160 54.840 -0.183 0.000 0.763 334 L CB -1.040 40.745 42.059 -0.457 0.000 0.890 334 L HN 0.149 nan 8.230 nan 0.000 0.434 335 P HA -0.167 nan 4.420 nan 0.000 0.214 335 P C 2.047 179.300 177.300 -0.078 0.000 1.163 335 P CA 1.374 64.349 63.100 -0.208 0.000 0.883 335 P CB -0.054 31.161 31.700 -0.810 0.000 0.788 336 I N -0.535 119.989 120.570 -0.077 0.000 2.179 336 I HA -0.162 4.012 4.170 0.006 0.000 0.242 336 I C 2.109 178.213 176.117 -0.022 0.000 1.088 336 I CA 1.727 62.972 61.300 -0.092 0.000 1.357 336 I CB -1.773 36.159 38.000 -0.113 0.000 1.051 336 I HN -0.049 nan 8.210 nan 0.000 0.409 337 S N 0.211 115.969 115.700 0.098 0.000 2.419 337 S HA -0.187 4.287 4.470 0.006 0.000 0.235 337 S C 2.089 176.804 174.600 0.192 0.000 1.019 337 S CA 1.015 59.340 58.200 0.208 0.000 0.982 337 S CB -0.290 63.041 63.200 0.219 0.000 0.789 337 S HN 0.383 nan 8.310 nan 0.000 0.490 338 R N 0.918 121.503 120.500 0.142 0.000 2.090 338 R HA 0.083 4.426 4.340 0.006 0.000 0.228 338 R C 2.081 178.430 176.300 0.082 0.000 1.110 338 R CA 0.772 56.951 56.100 0.131 0.000 0.973 338 R CB -0.331 30.047 30.300 0.131 0.000 0.869 338 R HN 0.377 nan 8.270 nan 0.000 0.440 339 L N -0.115 121.113 121.223 0.008 0.000 2.079 339 L HA -0.220 4.123 4.340 0.006 0.000 0.210 339 L C 2.191 179.026 176.870 -0.059 0.000 1.081 339 L CA 1.401 56.198 54.840 -0.072 0.000 0.752 339 L CB -0.591 41.352 42.059 -0.194 0.000 0.896 339 L HN 0.215 nan 8.230 nan 0.000 0.433 340 Y N -0.061 120.231 120.300 -0.013 0.000 2.200 340 Y HA -0.198 4.355 4.550 0.005 0.000 0.290 340 Y C 2.667 178.717 175.900 0.250 0.000 1.137 340 Y CA 1.194 59.325 58.100 0.052 0.000 1.163 340 Y CB -0.686 37.745 38.460 -0.049 0.000 0.988 340 Y HN 0.109 nan 8.280 nan 0.000 0.518 341 A N 0.019 123.054 122.820 0.358 0.000 1.933 341 A HA -0.190 4.134 4.320 0.006 0.000 0.218 341 A C 2.094 179.854 177.584 0.293 0.000 1.175 341 A CA 1.749 53.977 52.037 0.319 0.000 0.628 341 A CB -0.445 18.683 19.000 0.213 0.000 0.814 341 A HN 0.400 nan 8.150 nan 0.000 0.444 342 K N -1.862 118.666 120.400 0.213 0.000 2.418 342 K HA -0.011 4.312 4.320 0.006 0.000 0.195 342 K C 1.634 178.334 176.600 0.165 0.000 1.035 342 K CA 0.635 57.017 56.287 0.159 0.000 1.003 342 K CB -0.138 32.414 32.500 0.088 0.000 0.793 342 K HN 0.592 nan 8.250 nan 0.000 0.494 343 Y N 0.296 120.618 120.300 0.038 0.000 2.333 343 Y HA -0.134 4.421 4.550 0.007 0.000 0.290 343 Y C 0.445 176.205 175.900 -0.233 0.000 1.144 343 Y CA 1.099 59.110 58.100 -0.148 0.000 1.228 343 Y CB 0.090 38.415 38.460 -0.224 0.000 0.985 343 Y HN -0.119 nan 8.280 nan 0.000 0.542 344 F N 1.404 121.347 119.950 -0.013 0.000 2.881 344 F HA 0.286 4.816 4.527 0.006 0.000 0.343 344 F C 0.261 176.078 175.800 0.027 0.000 1.233 344 F CA -0.804 57.132 58.000 -0.107 0.000 1.262 344 F CB -0.029 38.928 39.000 -0.071 0.000 0.980 344 F HN -0.116 nan 8.300 nan 0.000 0.506 345 Q N -1.115 118.788 119.800 0.171 0.000 2.493 345 Q HA -0.152 4.192 4.340 0.006 0.000 0.260 345 Q C 0.575 176.665 176.000 0.149 0.000 0.905 345 Q CA 0.938 56.819 55.803 0.130 0.000 1.140 345 Q CB -1.888 26.914 28.738 0.107 0.000 1.435 345 Q HN 0.621 nan 8.270 nan 0.000 0.581 346 G N -0.840 108.084 108.800 0.206 0.000 2.736 346 G HA2 0.619 4.583 3.960 0.006 0.000 0.229 346 G HA3 0.619 4.583 3.960 0.006 0.000 0.229 346 G C -0.548 174.466 174.900 0.190 0.000 1.380 346 G CA 0.397 45.623 45.100 0.210 0.000 1.040 346 G HN 0.110 nan 8.290 nan 0.000 0.568 347 D N -2.349 118.196 120.400 0.241 0.000 2.725 347 D HA 0.425 5.069 4.640 0.006 0.000 0.292 347 D C -1.796 174.637 176.300 0.223 0.000 1.288 347 D CA -0.456 53.669 54.000 0.209 0.000 0.784 347 D CB 1.797 42.702 40.800 0.176 0.000 1.308 347 D HN 0.353 nan 8.370 nan 0.000 0.429 348 L N 1.859 123.170 121.223 0.148 0.000 2.476 348 L HA 0.555 4.898 4.340 0.006 0.000 0.269 348 L C -1.514 175.392 176.870 0.061 0.000 0.965 348 L CA -0.375 54.532 54.840 0.113 0.000 0.845 348 L CB 1.292 43.428 42.059 0.127 0.000 1.259 348 L HN 0.385 nan 8.230 nan 0.000 0.403 349 N N 4.162 122.900 118.700 0.063 0.000 2.265 349 N HA 0.687 5.431 4.740 0.006 0.000 0.300 349 N C -1.756 173.693 175.510 -0.103 0.000 1.148 349 N CA -0.770 52.227 53.050 -0.088 0.000 0.772 349 N CB 2.294 40.708 38.487 -0.123 0.000 1.434 349 N HN 0.248 nan 8.380 nan 0.000 0.481 350 L N 2.094 123.196 121.223 -0.203 0.000 2.313 350 L HA 0.446 4.790 4.340 0.006 0.000 0.283 350 L C -1.538 175.062 176.870 -0.449 0.000 1.013 350 L CA -0.547 54.212 54.840 -0.135 0.000 0.816 350 L CB 0.450 42.568 42.059 0.098 0.000 1.236 350 L HN 0.582 nan 8.230 nan 0.000 0.419 351 Y N 2.096 122.447 120.300 0.085 0.000 2.426 351 Y HA 0.491 5.045 4.550 0.007 0.000 0.325 351 Y C 0.274 176.206 175.900 0.054 0.000 0.989 351 Y CA -0.405 57.735 58.100 0.067 0.000 1.284 351 Y CB 2.097 40.593 38.460 0.060 0.000 1.104 351 Y HN 0.531 nan 8.280 nan 0.000 0.481 352 S N 2.918 118.709 115.700 0.153 0.000 2.651 352 S HA 0.766 5.239 4.470 0.006 0.000 0.291 352 S C -1.090 173.574 174.600 0.106 0.000 1.141 352 S CA -0.513 57.746 58.200 0.099 0.000 1.027 352 S CB 0.610 63.838 63.200 0.046 0.000 1.043 352 S HN 0.522 nan 8.310 nan 0.000 0.530 353 L N 3.142 124.424 121.223 0.098 0.000 2.366 353 L HA 0.413 4.757 4.340 0.006 0.000 0.266 353 L C 0.273 177.193 176.870 0.083 0.000 1.010 353 L CA -0.117 54.786 54.840 0.105 0.000 0.879 353 L CB 1.237 43.390 42.059 0.157 0.000 1.228 353 L HN 0.575 nan 8.230 nan 0.000 0.439 354 S N 2.088 117.820 115.700 0.053 0.000 2.509 354 S HA 0.398 4.872 4.470 0.006 0.000 0.287 354 S C 1.264 175.887 174.600 0.039 0.000 1.248 354 S CA 0.955 59.173 58.200 0.029 0.000 1.089 354 S CB -0.133 63.084 63.200 0.027 0.000 0.900 354 S HN 1.046 nan 8.310 nan 0.000 0.496 355 G N 3.845 112.655 108.800 0.017 0.000 2.211 355 G HA2 -0.244 3.719 3.960 0.006 0.000 0.201 355 G HA3 -0.244 3.719 3.960 0.006 0.000 0.201 355 G C 0.201 175.165 174.900 0.108 0.000 0.997 355 G CA 0.400 45.531 45.100 0.051 0.000 0.652 355 G HN 0.773 nan 8.290 nan 0.000 0.500 356 Y N 0.330 120.574 120.300 -0.093 0.000 3.012 356 Y HA 0.501 5.054 4.550 0.006 0.000 0.236 356 Y C 1.200 177.028 175.900 -0.120 0.000 1.017 356 Y CA 1.893 59.948 58.100 -0.076 0.000 1.364 356 Y CB 0.958 39.405 38.460 -0.021 0.000 1.491 356 Y HN 1.060 nan 8.280 nan 0.000 0.435 357 G N -0.557 108.171 108.800 -0.120 0.000 2.327 357 G HA2 0.410 4.374 3.960 0.006 0.000 0.291 357 G HA3 0.410 4.374 3.960 0.006 0.000 0.291 357 G C -1.611 173.267 174.900 -0.037 0.000 1.290 357 G CA -0.322 44.660 45.100 -0.196 0.000 0.857 357 G HN 0.026 nan 8.290 nan 0.000 0.520 358 T N 1.002 115.534 114.554 -0.037 0.000 2.893 358 T HA 0.628 4.982 4.350 0.006 0.000 0.293 358 T C -1.649 173.077 174.700 0.044 0.000 1.027 358 T CA -0.564 61.547 62.100 0.018 0.000 0.988 358 T CB 1.913 70.776 68.868 -0.008 0.000 1.043 358 T HN 0.425 nan 8.240 nan 0.000 0.461 359 D N 1.910 122.366 120.400 0.093 0.000 2.217 359 D HA 0.622 5.265 4.640 0.006 0.000 0.243 359 D C -0.630 175.735 176.300 0.107 0.000 1.054 359 D CA -0.293 53.771 54.000 0.106 0.000 0.838 359 D CB 1.753 42.641 40.800 0.148 0.000 1.162 359 D HN 0.658 nan 8.370 nan 0.000 0.472 360 A N 2.204 125.061 122.820 0.061 0.000 2.318 360 A HA 0.645 4.969 4.320 0.006 0.000 0.317 360 A C -0.683 176.903 177.584 0.004 0.000 1.159 360 A CA -0.695 51.362 52.037 0.033 0.000 0.799 360 A CB 0.234 19.223 19.000 -0.019 0.000 1.194 360 A HN 0.442 nan 8.150 nan 0.000 0.479 361 I N 0.879 121.454 120.570 0.008 0.000 2.433 361 I HA 0.627 4.801 4.170 0.006 0.000 0.292 361 I C -0.497 175.499 176.117 -0.203 0.000 1.001 361 I CA -0.711 60.509 61.300 -0.134 0.000 1.119 361 I CB 1.301 39.191 38.000 -0.183 0.000 1.289 361 I HN 0.442 nan 8.210 nan 0.000 0.438 362 I N 5.434 125.837 120.570 -0.278 0.000 2.412 362 I HA 0.400 4.573 4.170 0.006 0.000 0.296 362 I C -1.084 174.805 176.117 -0.380 0.000 0.987 362 I CA -0.640 60.531 61.300 -0.215 0.000 1.180 362 I CB 1.225 39.147 38.000 -0.130 0.000 1.340 362 I HN 0.433 nan 8.210 nan 0.000 0.455 363 Y N 6.175 126.487 120.300 0.021 0.000 2.328 363 Y HA 0.618 5.171 4.550 0.006 0.000 0.337 363 Y C -0.240 175.665 175.900 0.009 0.000 0.966 363 Y CA -0.588 57.521 58.100 0.016 0.000 1.136 363 Y CB 1.260 39.742 38.460 0.037 0.000 1.170 363 Y HN 0.260 nan 8.280 nan 0.000 0.470 364 L N 2.610 123.892 121.223 0.098 0.000 2.319 364 L HA 0.602 4.946 4.340 0.006 0.000 0.267 364 L C -0.426 176.501 176.870 0.096 0.000 1.011 364 L CA -1.618 53.253 54.840 0.050 0.000 0.818 364 L CB 1.573 43.508 42.059 -0.206 0.000 1.316 364 L HN 0.323 nan 8.230 nan 0.000 0.432 365 K N 0.536 121.011 120.400 0.127 0.000 2.270 365 K HA 0.337 4.661 4.320 0.006 0.000 0.276 365 K C 0.466 177.108 176.600 0.071 0.000 1.023 365 K CA 0.209 56.554 56.287 0.098 0.000 0.955 365 K CB 1.539 34.100 32.500 0.102 0.000 0.975 365 K HN 0.660 nan 8.250 nan 0.000 0.471 366 A N 4.003 126.855 122.820 0.053 0.000 2.081 366 A HA 0.181 4.504 4.320 0.006 0.000 0.214 366 A C 0.138 177.744 177.584 0.037 0.000 1.158 366 A CA 0.598 52.660 52.037 0.043 0.000 0.724 366 A CB -0.162 18.861 19.000 0.039 0.000 0.826 366 A HN 0.517 nan 8.150 nan 0.000 0.463 367 L N -0.296 120.946 121.223 0.031 0.000 2.313 367 L HA 0.313 4.657 4.340 0.006 0.000 0.283 367 L C 1.238 178.109 176.870 0.001 0.000 1.013 367 L CA -0.645 54.205 54.840 0.017 0.000 0.816 367 L CB 1.671 43.740 42.059 0.016 0.000 1.236 367 L HN 0.100 nan 8.230 nan 0.000 0.419 368 S N 1.044 116.734 115.700 -0.018 0.000 2.399 368 S HA -0.267 4.207 4.470 0.006 0.000 0.235 368 S C 1.910 176.486 174.600 -0.041 0.000 1.063 368 S CA 2.288 60.458 58.200 -0.051 0.000 1.070 368 S CB -0.261 62.909 63.200 -0.050 0.000 0.904 368 S HN 0.908 nan 8.310 nan 0.000 0.456 369 S N 1.164 116.854 115.700 -0.018 0.000 2.453 369 S HA -0.002 4.472 4.470 0.006 0.000 0.231 369 S C 1.340 175.944 174.600 0.007 0.000 1.005 369 S CA 0.658 58.853 58.200 -0.008 0.000 0.949 369 S CB -0.245 62.953 63.200 -0.004 0.000 0.774 369 S HN 0.612 nan 8.310 nan 0.000 0.510 370 E N 1.107 121.316 120.200 0.014 0.000 2.481 370 E HA 0.207 4.561 4.350 0.006 0.000 0.198 370 E C -0.343 176.287 176.600 0.050 0.000 1.027 370 E CA -0.172 56.246 56.400 0.031 0.000 0.900 370 E CB 0.376 30.095 29.700 0.032 0.000 0.993 370 E HN 0.285 nan 8.360 nan 0.000 0.482 371 S N 1.818 117.535 115.700 0.027 0.000 3.517 371 S HA 0.208 4.682 4.470 0.006 0.000 0.284 371 S C 0.013 174.689 174.600 0.127 0.000 1.260 371 S CA 0.185 58.409 58.200 0.040 0.000 0.975 371 S CB -0.308 62.800 63.200 -0.154 0.000 1.540 371 S HN 0.155 nan 8.310 nan 0.000 0.506 372 I N 2.038 122.712 120.570 0.173 0.000 2.474 372 I HA 0.260 4.433 4.170 0.006 0.000 0.294 372 I C 0.488 176.643 176.117 0.064 0.000 1.005 372 I CA -0.849 60.533 61.300 0.137 0.000 1.113 372 I CB 1.598 39.641 38.000 0.072 0.000 1.289 372 I HN 0.346 nan 8.210 nan 0.000 0.436 373 E N 3.928 124.095 120.200 -0.055 0.000 2.481 373 E HA -0.083 4.271 4.350 0.006 0.000 0.263 373 E C -0.393 176.131 176.600 -0.126 0.000 0.992 373 E CA 0.369 56.572 56.400 -0.329 0.000 0.938 373 E CB 0.524 30.127 29.700 -0.162 0.000 0.933 373 E HN 0.198 nan 8.360 nan 0.000 0.453 374 K N 4.263 124.596 120.400 -0.111 0.000 2.404 374 K HA 0.267 4.591 4.320 0.006 0.000 0.257 374 K C -1.547 175.073 176.600 0.034 0.000 1.026 374 K CA -0.161 56.124 56.287 -0.004 0.000 0.951 374 K CB 0.126 32.633 32.500 0.011 0.000 1.203 374 K HN 0.348 nan 8.250 nan 0.000 0.446 375 L N 6.193 127.432 121.223 0.026 0.000 2.341 375 L HA 0.587 4.930 4.340 0.006 0.000 0.278 375 L C -1.866 175.005 176.870 0.003 0.000 1.005 375 L CA -2.210 52.643 54.840 0.021 0.000 0.818 375 L CB 1.664 43.746 42.059 0.039 0.000 1.259 375 L HN 0.601 nan 8.230 nan 0.000 0.418 376 P HA 0.224 nan 4.420 nan 0.000 0.272 376 P C -0.935 176.381 177.300 0.027 0.000 1.223 376 P CA -0.258 62.828 63.100 -0.022 0.000 0.784 376 P CB 1.609 33.270 31.700 -0.066 0.000 0.923 377 V N 2.444 122.388 119.914 0.050 0.000 2.638 377 V HA 0.247 4.370 4.120 0.006 0.000 0.306 377 V C -0.427 175.753 176.094 0.145 0.000 1.052 377 V CA -0.649 61.707 62.300 0.094 0.000 0.885 377 V CB 1.657 33.519 31.823 0.064 0.000 0.999 377 V HN 0.472 nan 8.190 nan 0.000 0.424 378 F N 7.034 127.019 119.950 0.059 0.000 2.423 378 F HA 0.530 5.061 4.527 0.006 0.000 0.356 378 F C 0.280 176.136 175.800 0.093 0.000 1.170 378 F CA -0.233 57.818 58.000 0.085 0.000 1.163 378 F CB -0.160 38.898 39.000 0.096 0.000 1.318 378 F HN 0.778 nan 8.300 nan 0.000 0.569 379 N N 3.083 121.595 118.700 -0.314 0.000 3.229 379 N HA 0.361 5.104 4.740 0.006 0.000 0.315 379 N C 0.189 175.518 175.510 -0.300 0.000 1.520 379 N CA -0.865 52.004 53.050 -0.303 0.000 0.769 379 N CB 0.545 38.967 38.487 -0.108 0.000 1.766 379 N HN -0.003 nan 8.380 nan 0.000 0.618 380 K N -0.192 120.106 120.400 -0.170 0.000 2.057 380 K HA 0.043 4.367 4.320 0.006 0.000 0.206 380 K C 1.730 178.330 176.600 0.001 0.000 1.050 380 K CA 1.247 57.485 56.287 -0.080 0.000 0.935 380 K CB -0.758 31.674 32.500 -0.114 0.000 0.715 380 K HN 0.543 nan 8.250 nan 0.000 0.439 381 S N 0.023 115.703 115.700 -0.033 0.000 2.407 381 S HA -0.209 4.265 4.470 0.006 0.000 0.235 381 S C 1.839 176.391 174.600 -0.080 0.000 1.036 381 S CA 1.491 59.675 58.200 -0.026 0.000 1.013 381 S CB -0.238 62.936 63.200 -0.043 0.000 0.820 381 S HN 0.388 nan 8.310 nan 0.000 0.476 382 A N -0.676 122.096 122.820 -0.080 0.000 2.072 382 A HA 0.223 4.547 4.320 0.006 0.000 0.216 382 A C 1.774 179.386 177.584 0.046 0.000 1.156 382 A CA 0.475 52.483 52.037 -0.049 0.000 0.701 382 A CB -0.687 18.313 19.000 -0.001 0.000 0.816 382 A HN 0.602 nan 8.150 nan 0.000 0.458 383 F N 0.904 120.785 119.950 -0.115 0.000 2.146 383 F HA -0.079 4.452 4.527 0.007 0.000 0.298 383 F C 1.989 177.807 175.800 0.029 0.000 1.096 383 F CA 1.882 59.842 58.000 -0.066 0.000 1.275 383 F CB 0.047 38.967 39.000 -0.133 0.000 1.008 383 F HN 0.098 nan 8.300 nan 0.000 0.480 384 K N -1.243 119.327 120.400 0.283 0.000 2.366 384 K HA -0.072 4.251 4.320 0.006 0.000 0.198 384 K C 0.492 177.180 176.600 0.148 0.000 1.044 384 K CA 0.261 56.681 56.287 0.222 0.000 0.973 384 K CB -0.233 32.379 32.500 0.186 0.000 0.767 384 K HN 0.221 nan 8.250 nan 0.000 0.475 385 H N 0.000 119.024 119.070 -0.077 0.000 2.539 385 H HA 0.000 4.559 4.556 0.006 0.000 0.296 385 H CA 0.000 55.904 56.048 -0.241 0.000 1.023 385 H CB 0.000 29.467 29.762 -0.492 0.000 1.292 385 H HN 0.000 nan 8.280 nan 0.000 0.496