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 3bt7_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMTPEHLP TEQYEAQLAE KVVRLQSMMA PFSDLVPEVF RSPVSHYRMR DATA SEQUENCE AEFRIWHDGD DLYHIIFDQQ TKSRIRVDSF PAASELINQL MTAMIAGVRN DATA SEQUENCE NPVLRHKLFQ IDYLTTLSNQ AVVSLLYHKK LDDEWRQEAE ALRDALRAQN DATA SEQUENCE LNVHLIGRAT KTKIELDQDY IDERLPVAGK EMIYRQVENS FTQPNAAMNI DATA SEQUENCE QMLEWALDVT KGSKGDLLEL YCGNGNFSLA LARNFDRVLA TEIAKPSVAA DATA SEQUENCE AQYNIAANHI DNVQIIRMAA EEFTQAMNGV REFNRLQGID LKSYQCETIF DATA SEQUENCE VDPPRSGLDS ETEKMVQAYP RILYISCNPE TLCKNLETLS QTHKVERLAL DATA SEQUENCE FDQFPYTHHM QCGVLLTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -2 G C 0.000 174.509 174.900 -0.651 0.000 0.946 -2 G CA 0.000 44.877 45.100 -0.372 0.000 0.502 -1 S N -0.116 115.311 115.700 -0.455 0.000 2.865 -1 S HA 0.309 4.775 4.470 -0.007 0.000 0.240 -1 S C -0.403 174.230 174.600 0.055 0.000 0.795 -1 S CA -0.509 57.587 58.200 -0.175 0.000 1.073 -1 S CB -0.202 62.937 63.200 -0.102 0.000 1.393 -1 S HN 0.593 nan 8.310 nan 0.000 0.491 0 H N 2.289 121.433 119.070 0.123 0.000 2.745 0 H HA 0.365 4.917 4.556 -0.007 0.000 0.373 0 H C 0.889 176.345 175.328 0.212 0.000 1.226 0 H CA 0.337 56.486 56.048 0.169 0.000 1.435 0 H CB 0.471 30.351 29.762 0.197 0.000 1.461 0 H HN 0.473 nan 8.280 nan 0.000 0.616 1 M N 0.012 119.809 119.600 0.329 0.000 2.283 1 M HA 0.374 4.850 4.480 -0.007 0.000 0.314 1 M C -0.693 175.786 176.300 0.298 0.000 1.153 1 M CA -0.364 55.105 55.300 0.281 0.000 1.084 1 M CB 1.121 33.867 32.600 0.244 0.000 1.468 1 M HN 0.313 nan 8.290 nan 0.000 0.474 2 T N 2.527 117.258 114.554 0.296 0.000 2.771 2 T HA 0.603 4.949 4.350 -0.007 0.000 0.281 2 T C -2.431 172.399 174.700 0.217 0.000 0.982 2 T CA -0.957 61.299 62.100 0.260 0.000 0.978 2 T CB 1.078 70.120 68.868 0.290 0.000 0.930 2 T HN 0.553 nan 8.240 nan 0.000 0.447 3 P HA 0.375 nan 4.420 nan 0.000 0.283 3 P C 0.715 177.967 177.300 -0.079 0.000 1.271 3 P CA -0.653 62.484 63.100 0.061 0.000 0.841 3 P CB 1.492 33.210 31.700 0.031 0.000 1.122 4 E N 0.013 120.236 120.200 0.037 0.000 2.077 4 E HA -0.210 4.136 4.350 -0.007 0.000 0.193 4 E C 0.058 176.608 176.600 -0.084 0.000 0.989 4 E CA 0.915 57.313 56.400 -0.004 0.000 0.800 4 E CB -0.127 29.620 29.700 0.079 0.000 0.746 4 E HN 0.542 nan 8.360 nan 0.000 0.452 5 H N -0.044 118.950 119.070 -0.126 0.000 2.552 5 H HA 0.303 4.855 4.556 -0.007 0.000 0.311 5 H C -0.981 174.208 175.328 -0.231 0.000 1.071 5 H CA -0.455 55.499 56.048 -0.156 0.000 1.307 5 H CB 0.492 30.192 29.762 -0.104 0.000 1.416 5 H HN -0.042 nan 8.280 nan 0.000 0.464 6 L N 8.243 128.917 121.223 -0.914 0.000 2.264 6 L HA 0.328 4.664 4.340 -0.007 0.000 0.289 6 L C -1.954 174.326 176.870 -0.984 0.000 1.044 6 L CA -2.079 52.180 54.840 -0.967 0.000 0.807 6 L CB 1.503 43.062 42.059 -0.832 0.000 1.192 6 L HN 0.666 nan 8.230 nan 0.000 0.425 7 P HA 0.062 nan 4.420 nan 0.000 0.244 7 P C 0.980 178.235 177.300 -0.075 0.000 1.769 7 P CA -0.319 62.610 63.100 -0.285 0.000 1.102 7 P CB 0.152 31.799 31.700 -0.088 0.000 1.937 8 T N -0.605 113.895 114.554 -0.090 0.000 2.929 8 T HA -0.188 4.158 4.350 -0.007 0.000 0.271 8 T C 1.202 175.999 174.700 0.161 0.000 1.085 8 T CA 1.178 63.349 62.100 0.119 0.000 1.125 8 T CB -0.587 68.299 68.868 0.031 0.000 0.874 8 T HN 0.183 nan 8.240 nan 0.000 0.494 9 E N 1.746 122.004 120.200 0.097 0.000 2.338 9 E HA -0.070 4.276 4.350 -0.007 0.000 0.197 9 E C 2.015 178.676 176.600 0.101 0.000 1.007 9 E CA 0.828 57.282 56.400 0.089 0.000 0.849 9 E CB -0.395 29.343 29.700 0.063 0.000 0.774 9 E HN 0.673 nan 8.360 nan 0.000 0.506 10 Q N -0.876 119.005 119.800 0.135 0.000 2.247 10 Q HA 0.082 4.418 4.340 -0.007 0.000 0.204 10 Q C 0.810 176.872 176.000 0.103 0.000 0.872 10 Q CA -0.195 55.670 55.803 0.104 0.000 0.951 10 Q CB 0.074 28.872 28.738 0.100 0.000 1.099 10 Q HN 0.331 nan 8.270 nan 0.000 0.501 11 Y N 2.286 122.639 120.300 0.089 0.000 2.097 11 Y HA -0.305 4.241 4.550 -0.007 0.000 0.282 11 Y C 2.032 177.889 175.900 -0.072 0.000 1.152 11 Y CA 2.121 60.216 58.100 -0.008 0.000 1.136 11 Y CB 0.210 38.666 38.460 -0.007 0.000 0.975 11 Y HN 0.032 nan 8.280 nan 0.000 0.498 12 E N -0.126 120.015 120.200 -0.100 0.000 2.106 12 E HA -0.122 4.224 4.350 -0.007 0.000 0.192 12 E C 2.249 178.729 176.600 -0.200 0.000 0.984 12 E CA 1.299 57.607 56.400 -0.154 0.000 0.806 12 E CB -0.446 29.258 29.700 0.007 0.000 0.750 12 E HN 0.547 nan 8.360 nan 0.000 0.458 13 A N -0.023 122.715 122.820 -0.135 0.000 1.929 13 A HA -0.187 4.129 4.320 -0.007 0.000 0.216 13 A C 2.100 179.584 177.584 -0.166 0.000 1.176 13 A CA 1.462 53.429 52.037 -0.116 0.000 0.628 13 A CB -0.414 18.548 19.000 -0.062 0.000 0.816 13 A HN 0.216 nan 8.150 nan 0.000 0.444 14 Q N -0.628 119.040 119.800 -0.221 0.000 2.119 14 Q HA -0.015 4.321 4.340 -0.007 0.000 0.201 14 Q C 1.975 177.783 176.000 -0.318 0.000 0.972 14 Q CA 1.204 56.859 55.803 -0.247 0.000 0.847 14 Q CB -0.214 28.373 28.738 -0.251 0.000 0.903 14 Q HN 0.684 nan 8.270 nan 0.000 0.433 15 L N -0.549 120.404 121.223 -0.451 0.000 2.027 15 L HA -0.130 4.206 4.340 -0.007 0.000 0.206 15 L C 2.113 178.832 176.870 -0.250 0.000 1.074 15 L CA 1.299 55.892 54.840 -0.411 0.000 0.745 15 L CB -0.485 41.260 42.059 -0.523 0.000 0.898 15 L HN 0.337 nan 8.230 nan 0.000 0.433 16 A N -0.346 122.347 122.820 -0.213 0.000 1.940 16 A HA -0.276 4.040 4.320 -0.007 0.000 0.219 16 A C 2.217 179.723 177.584 -0.131 0.000 1.176 16 A CA 1.899 53.847 52.037 -0.148 0.000 0.631 16 A CB -0.597 18.332 19.000 -0.117 0.000 0.814 16 A HN 0.628 nan 8.150 nan 0.000 0.446 17 E N 0.358 120.474 120.200 -0.141 0.000 2.107 17 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 17 E C 1.740 178.258 176.600 -0.137 0.000 0.982 17 E CA 1.355 57.680 56.400 -0.125 0.000 0.809 17 E CB -0.197 29.428 29.700 -0.126 0.000 0.756 17 E HN 0.649 nan 8.360 nan 0.000 0.459 18 K N 0.304 120.608 120.400 -0.161 0.000 2.148 18 K HA -0.058 4.258 4.320 -0.007 0.000 0.204 18 K C 2.196 178.726 176.600 -0.118 0.000 1.050 18 K CA 1.073 57.272 56.287 -0.147 0.000 0.942 18 K CB 0.142 32.553 32.500 -0.148 0.000 0.724 18 K HN 0.013 nan 8.250 nan 0.000 0.446 19 V N 0.715 120.556 119.914 -0.122 0.000 2.283 19 V HA -0.196 3.920 4.120 -0.007 0.000 0.243 19 V C 2.185 178.227 176.094 -0.086 0.000 1.039 19 V CA 1.383 63.618 62.300 -0.109 0.000 1.016 19 V CB -0.193 31.560 31.823 -0.115 0.000 0.650 19 V HN 0.053 nan 8.190 nan 0.000 0.449 20 V N 0.132 119.997 119.914 -0.082 0.000 2.407 20 V HA -0.282 3.834 4.120 -0.007 0.000 0.248 20 V C 2.540 178.600 176.094 -0.056 0.000 1.055 20 V CA 2.416 64.677 62.300 -0.064 0.000 1.049 20 V CB -0.812 30.975 31.823 -0.060 0.000 0.662 20 V HN 0.500 nan 8.190 nan 0.000 0.455 21 R N -0.189 120.271 120.500 -0.066 0.000 2.070 21 R HA -0.108 4.228 4.340 -0.007 0.000 0.233 21 R C 2.385 178.662 176.300 -0.038 0.000 1.137 21 R CA 1.544 57.612 56.100 -0.053 0.000 0.945 21 R CB -0.393 29.862 30.300 -0.075 0.000 0.845 21 R HN 0.417 nan 8.270 nan 0.000 0.430 22 L N 0.831 122.026 121.223 -0.048 0.000 2.081 22 L HA -0.272 4.064 4.340 -0.007 0.000 0.212 22 L C 2.200 179.055 176.870 -0.024 0.000 1.080 22 L CA 1.770 56.587 54.840 -0.037 0.000 0.754 22 L CB -0.299 41.724 42.059 -0.059 0.000 0.893 22 L HN 0.494 nan 8.230 nan 0.000 0.433 23 Q N -1.111 118.669 119.800 -0.033 0.000 2.079 23 Q HA -0.151 4.185 4.340 -0.007 0.000 0.200 23 Q C 2.237 178.227 176.000 -0.017 0.000 0.974 23 Q CA 1.864 57.653 55.803 -0.025 0.000 0.840 23 Q CB 0.063 28.780 28.738 -0.034 0.000 0.898 23 Q HN 0.551 nan 8.270 nan 0.000 0.430 24 S N 0.893 116.580 115.700 -0.020 0.000 2.355 24 S HA -0.118 4.348 4.470 -0.007 0.000 0.222 24 S C 1.983 176.574 174.600 -0.014 0.000 1.031 24 S CA 1.119 59.306 58.200 -0.021 0.000 0.993 24 S CB -0.217 62.971 63.200 -0.020 0.000 0.859 24 S HN 0.309 nan 8.310 nan 0.000 0.453 25 M N 0.583 120.185 119.600 0.005 0.000 2.149 25 M HA -0.019 4.457 4.480 -0.007 0.000 0.261 25 M C 1.966 178.314 176.300 0.080 0.000 1.064 25 M CA 1.221 56.543 55.300 0.036 0.000 1.102 25 M CB -0.503 32.122 32.600 0.041 0.000 1.369 25 M HN 0.256 nan 8.290 nan 0.000 0.408 26 M N -0.331 119.314 119.600 0.074 0.000 2.506 26 M HA 0.050 4.526 4.480 -0.007 0.000 0.260 26 M C 2.415 178.757 176.300 0.071 0.000 1.104 26 M CA 0.806 56.192 55.300 0.143 0.000 1.112 26 M CB -1.190 31.464 32.600 0.089 0.000 1.401 26 M HN 0.301 nan 8.290 nan 0.000 0.473 27 A N 1.620 124.427 122.820 -0.020 0.000 1.903 27 A HA -0.157 4.159 4.320 -0.007 0.000 0.219 27 A C -0.358 177.133 177.584 -0.155 0.000 1.191 27 A CA 1.764 53.761 52.037 -0.067 0.000 0.638 27 A CB -2.157 16.802 19.000 -0.069 0.000 0.823 27 A HN 0.325 nan 8.150 nan 0.000 0.451 28 P HA -0.064 nan 4.420 nan 0.000 0.228 28 P C 0.383 177.298 177.300 -0.642 0.000 1.151 28 P CA 0.964 63.703 63.100 -0.601 0.000 0.770 28 P CB -0.080 31.017 31.700 -1.005 0.000 0.786 29 F N -2.815 117.138 119.950 0.004 0.000 2.789 29 F HA 0.336 4.859 4.527 -0.007 0.000 0.320 29 F C 0.997 176.807 175.800 0.016 0.000 1.079 29 F CA -0.052 57.955 58.000 0.012 0.000 1.205 29 F CB 0.197 39.201 39.000 0.008 0.000 1.046 29 F HN -0.280 nan 8.300 nan 0.000 0.586 30 S N -0.152 115.633 115.700 0.141 0.000 2.552 30 S HA 0.338 4.804 4.470 -0.007 0.000 0.272 30 S C -1.199 173.430 174.600 0.049 0.000 1.150 30 S CA -0.603 57.655 58.200 0.096 0.000 0.849 30 S CB 1.099 64.366 63.200 0.111 0.000 1.113 30 S HN 0.228 nan 8.310 nan 0.000 0.458 31 D N 2.228 122.651 120.400 0.038 0.000 2.440 31 D HA 0.199 4.835 4.640 -0.007 0.000 0.216 31 D C 0.379 176.692 176.300 0.021 0.000 1.150 31 D CA -0.215 53.797 54.000 0.020 0.000 0.832 31 D CB -0.320 40.487 40.800 0.012 0.000 0.992 31 D HN 0.412 nan 8.370 nan 0.000 0.502 32 L N 0.811 122.054 121.223 0.033 0.000 2.485 32 L HA 0.099 4.435 4.340 -0.007 0.000 0.275 32 L C 0.347 177.226 176.870 0.016 0.000 1.207 32 L CA -0.337 54.523 54.840 0.033 0.000 0.855 32 L CB 1.206 43.297 42.059 0.054 0.000 1.114 32 L HN -0.173 nan 8.230 nan 0.000 0.485 33 V N 4.979 124.899 119.914 0.009 0.000 2.408 33 V HA 0.187 4.303 4.120 -0.007 0.000 0.267 33 V C -1.538 174.548 176.094 -0.014 0.000 1.047 33 V CA -1.370 60.924 62.300 -0.010 0.000 0.937 33 V CB 0.744 32.558 31.823 -0.016 0.000 0.999 33 V HN 0.663 nan 8.190 nan 0.000 0.472 34 P HA 0.207 nan 4.420 nan 0.000 0.272 34 P C -0.353 176.892 177.300 -0.092 0.000 1.223 34 P CA -0.401 62.667 63.100 -0.054 0.000 0.784 34 P CB 0.917 32.563 31.700 -0.091 0.000 0.923 35 E N 0.120 120.264 120.200 -0.092 0.000 2.313 35 E HA 0.345 4.691 4.350 -0.007 0.000 0.276 35 E C -0.643 175.720 176.600 -0.395 0.000 1.031 35 E CA -0.672 55.604 56.400 -0.206 0.000 0.857 35 E CB 0.897 30.582 29.700 -0.025 0.000 1.040 35 E HN 0.149 nan 8.360 nan 0.000 0.408 36 V N 4.212 123.777 119.914 -0.582 0.000 2.483 36 V HA 0.340 4.456 4.120 -0.007 0.000 0.297 36 V C -1.024 174.684 176.094 -0.644 0.000 1.027 36 V CA -0.774 61.235 62.300 -0.484 0.000 0.855 36 V CB 0.633 32.291 31.823 -0.276 0.000 0.995 36 V HN 0.517 nan 8.190 nan 0.000 0.424 37 F N 3.482 123.342 119.950 -0.149 0.000 2.426 37 F HA 0.613 5.136 4.527 -0.007 0.000 0.348 37 F C 0.746 176.551 175.800 0.008 0.000 1.124 37 F CA -0.684 57.300 58.000 -0.026 0.000 1.008 37 F CB 1.429 40.469 39.000 0.065 0.000 1.139 37 F HN 0.269 nan 8.300 nan 0.000 0.452 38 R N 1.277 121.877 120.500 0.166 0.000 2.410 38 R HA 0.417 4.753 4.340 -0.007 0.000 0.288 38 R C 0.102 176.462 176.300 0.100 0.000 1.051 38 R CA -0.555 55.639 56.100 0.157 0.000 1.021 38 R CB 1.679 32.067 30.300 0.146 0.000 1.032 38 R HN 0.648 nan 8.270 nan 0.000 0.481 39 S N 2.723 118.450 115.700 0.045 0.000 2.610 39 S HA 0.368 4.834 4.470 -0.007 0.000 0.273 39 S C -2.084 172.364 174.600 -0.254 0.000 1.274 39 S CA -1.531 56.598 58.200 -0.119 0.000 1.023 39 S CB 0.712 63.756 63.200 -0.260 0.000 0.962 39 S HN 0.353 nan 8.310 nan 0.000 0.523 40 P HA 0.054 nan 4.420 nan 0.000 0.269 40 P C 1.048 178.233 177.300 -0.193 0.000 1.209 40 P CA -0.329 62.690 63.100 -0.136 0.000 0.776 40 P CB 0.432 32.138 31.700 0.011 0.000 0.876 41 V N -0.223 119.544 119.914 -0.244 0.000 3.305 41 V HA 0.028 4.144 4.120 -0.007 0.000 0.269 41 V C 0.588 176.777 176.094 0.159 0.000 1.157 41 V CA 1.345 63.513 62.300 -0.219 0.000 1.157 41 V CB -1.330 30.377 31.823 -0.194 0.000 0.772 41 V HN 0.746 nan 8.190 nan 0.000 0.498 42 S N -2.439 113.362 115.700 0.169 0.000 2.636 42 S HA 0.470 4.936 4.470 -0.007 0.000 0.268 42 S C -0.239 174.343 174.600 -0.029 0.000 1.159 42 S CA -0.091 58.122 58.200 0.022 0.000 0.815 42 S CB 0.881 63.921 63.200 -0.267 0.000 1.130 42 S HN 0.478 nan 8.310 nan 0.000 0.471 43 H N 0.250 119.189 119.070 -0.218 0.000 2.713 43 H HA -0.166 4.386 4.556 -0.007 0.000 0.311 43 H C 0.177 175.420 175.328 -0.140 0.000 1.175 43 H CA 1.506 57.432 56.048 -0.203 0.000 1.143 43 H CB -2.239 27.470 29.762 -0.087 0.000 1.434 43 H HN 0.857 nan 8.280 nan 0.000 0.418 44 Y N -1.168 119.163 120.300 0.051 0.000 2.507 44 Y HA 0.312 4.858 4.550 -0.006 0.000 0.263 44 Y C 1.281 177.196 175.900 0.026 0.000 1.093 44 Y CA -0.328 57.786 58.100 0.023 0.000 1.285 44 Y CB 0.364 38.816 38.460 -0.013 0.000 1.115 44 Y HN 0.002 nan 8.280 nan 0.000 0.533 45 R N 1.485 121.920 120.500 -0.108 0.000 2.221 45 R HA 0.244 4.580 4.340 -0.007 0.000 0.327 45 R C 0.305 176.624 176.300 0.031 0.000 1.033 45 R CA -0.292 55.839 56.100 0.052 0.000 0.887 45 R CB 0.629 30.954 30.300 0.043 0.000 1.057 45 R HN 0.207 nan 8.270 nan 0.000 0.455 46 M N 3.933 123.560 119.600 0.046 0.000 2.441 46 M HA 0.094 4.570 4.480 -0.007 0.000 0.244 46 M C 0.015 176.338 176.300 0.038 0.000 1.122 46 M CA 0.762 56.081 55.300 0.032 0.000 1.041 46 M CB -0.301 32.307 32.600 0.012 0.000 1.438 46 M HN 0.478 nan 8.290 nan 0.000 0.484 47 R N -0.255 120.268 120.500 0.038 0.000 2.604 47 R HA 0.841 5.177 4.340 -0.007 0.000 0.281 47 R C -1.505 174.800 176.300 0.008 0.000 1.020 47 R CA -0.695 55.427 56.100 0.037 0.000 0.899 47 R CB 1.620 31.926 30.300 0.010 0.000 1.205 47 R HN -0.084 nan 8.270 nan 0.000 0.450 48 A N 2.267 125.064 122.820 -0.038 0.000 2.520 48 A HA 0.548 4.864 4.320 -0.007 0.000 0.298 48 A C -1.307 176.045 177.584 -0.387 0.000 1.051 48 A CA -0.893 50.972 52.037 -0.287 0.000 0.690 48 A CB 1.837 20.598 19.000 -0.399 0.000 1.281 48 A HN 0.824 nan 8.150 nan 0.000 0.402 49 E N 0.504 120.346 120.200 -0.597 0.000 2.212 49 E HA 0.684 5.030 4.350 -0.007 0.000 0.268 49 E C -1.813 174.367 176.600 -0.700 0.000 0.902 49 E CA -0.332 55.808 56.400 -0.434 0.000 0.779 49 E CB 2.118 31.706 29.700 -0.186 0.000 1.172 49 E HN 0.447 nan 8.360 nan 0.000 0.409 50 F N 0.872 120.845 119.950 0.038 0.000 2.557 50 F HA 0.361 4.884 4.527 -0.006 0.000 0.316 50 F C 0.189 176.027 175.800 0.065 0.000 1.141 50 F CA -1.091 56.933 58.000 0.040 0.000 0.922 50 F CB 1.579 40.644 39.000 0.108 0.000 1.194 50 F HN 0.220 nan 8.300 nan 0.000 0.443 51 R N 2.382 123.044 120.500 0.270 0.000 2.679 51 R HA 0.371 4.707 4.340 -0.007 0.000 0.268 51 R C -0.893 175.502 176.300 0.158 0.000 1.044 51 R CA 0.157 56.398 56.100 0.234 0.000 1.105 51 R CB 0.196 30.708 30.300 0.353 0.000 0.989 51 R HN 0.494 nan 8.270 nan 0.000 0.447 52 I N 3.614 124.226 120.570 0.071 0.000 2.441 52 I HA 0.281 4.447 4.170 -0.007 0.000 0.295 52 I C -0.487 175.572 176.117 -0.096 0.000 0.994 52 I CA -0.649 60.589 61.300 -0.103 0.000 1.144 52 I CB 1.410 39.244 38.000 -0.276 0.000 1.314 52 I HN 0.653 nan 8.210 nan 0.000 0.445 53 W N 6.227 127.241 121.300 -0.477 0.000 2.656 53 W HA 0.390 5.047 4.660 -0.004 0.000 0.327 53 W C -1.050 175.004 176.519 -0.774 0.000 1.041 53 W CA -0.413 56.627 57.345 -0.507 0.000 1.229 53 W CB 1.391 30.596 29.460 -0.425 0.000 1.397 53 W HN 0.511 nan 8.180 nan 0.000 0.479 54 H N 4.261 122.721 119.070 -1.017 0.000 2.519 54 H HA 0.103 4.655 4.556 -0.007 0.000 0.316 54 H C -0.706 174.288 175.328 -0.556 0.000 1.065 54 H CA -0.109 55.544 56.048 -0.659 0.000 1.264 54 H CB 1.809 31.277 29.762 -0.491 0.000 1.413 54 H HN 0.284 nan 8.280 nan 0.000 0.465 55 D N 2.815 123.155 120.400 -0.101 0.000 2.634 55 D HA 0.227 4.863 4.640 -0.007 0.000 0.318 55 D C 1.203 177.557 176.300 0.091 0.000 1.226 55 D CA 0.315 54.380 54.000 0.109 0.000 0.899 55 D CB -0.121 40.861 40.800 0.303 0.000 1.025 55 D HN 0.965 nan 8.370 nan 0.000 0.501 56 G N 3.013 111.841 108.800 0.045 0.000 2.574 56 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.301 56 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.301 56 G C 0.766 175.692 174.900 0.044 0.000 1.166 56 G CA 0.699 45.822 45.100 0.039 0.000 0.971 56 G HN 0.504 nan 8.290 nan 0.000 0.542 57 D N 0.939 121.371 120.400 0.053 0.000 2.367 57 D HA 0.289 4.925 4.640 -0.007 0.000 0.207 57 D C 0.566 176.905 176.300 0.065 0.000 1.034 57 D CA 0.694 54.727 54.000 0.056 0.000 0.861 57 D CB 0.062 40.889 40.800 0.044 0.000 0.943 57 D HN 0.392 nan 8.370 nan 0.000 0.515 58 D N 0.688 121.135 120.400 0.078 0.000 2.304 58 D HA 0.358 4.994 4.640 -0.007 0.000 0.250 58 D C -0.067 176.254 176.300 0.035 0.000 1.107 58 D CA -0.436 53.623 54.000 0.100 0.000 0.885 58 D CB 0.776 41.677 40.800 0.168 0.000 1.192 58 D HN 0.236 nan 8.370 nan 0.000 0.436 59 L N 1.307 122.519 121.223 -0.018 0.000 2.376 59 L HA 0.848 5.184 4.340 -0.007 0.000 0.258 59 L C -1.727 175.055 176.870 -0.146 0.000 1.013 59 L CA -1.071 53.606 54.840 -0.272 0.000 0.822 59 L CB 2.063 43.909 42.059 -0.355 0.000 1.388 59 L HN 0.455 nan 8.230 nan 0.000 0.413 60 Y N -1.867 118.353 120.300 -0.134 0.000 2.620 60 Y HA 0.513 5.059 4.550 -0.007 0.000 0.331 60 Y C -1.081 174.724 175.900 -0.159 0.000 1.173 60 Y CA -1.268 56.748 58.100 -0.139 0.000 1.076 60 Y CB 0.200 38.640 38.460 -0.033 0.000 1.336 60 Y HN 0.706 nan 8.280 nan 0.000 0.459 61 H N 3.061 122.175 119.070 0.072 0.000 2.790 61 H HA 0.572 5.125 4.556 -0.006 0.000 0.358 61 H C 0.199 175.545 175.328 0.030 0.000 1.103 61 H CA 0.735 56.746 56.048 -0.062 0.000 1.426 61 H CB 0.730 30.221 29.762 -0.451 0.000 1.424 61 H HN 0.764 nan 8.280 nan 0.000 0.599 62 I N 1.062 121.706 120.570 0.123 0.000 2.730 62 I HA 0.526 4.692 4.170 -0.007 0.000 0.298 62 I C -0.432 175.615 176.117 -0.117 0.000 1.089 62 I CA -1.301 59.985 61.300 -0.024 0.000 1.041 62 I CB 2.007 39.918 38.000 -0.149 0.000 1.235 62 I HN 0.571 nan 8.210 nan 0.000 0.423 63 I N 0.273 120.749 120.570 -0.157 0.000 3.205 63 I HA 0.664 4.831 4.170 -0.007 0.000 0.310 63 I C -1.478 174.376 176.117 -0.438 0.000 1.089 63 I CA -0.763 60.422 61.300 -0.192 0.000 1.023 63 I CB 1.857 39.915 38.000 0.097 0.000 1.269 63 I HN 0.460 nan 8.210 nan 0.000 0.512 64 F N 0.621 120.637 119.950 0.110 0.000 2.507 64 F HA 0.334 4.857 4.527 -0.007 0.000 0.325 64 F C 0.229 176.077 175.800 0.079 0.000 1.116 64 F CA -0.654 57.392 58.000 0.077 0.000 0.930 64 F CB 1.188 40.227 39.000 0.066 0.000 1.146 64 F HN 0.489 nan 8.300 nan 0.000 0.447 65 D N 2.753 123.291 120.400 0.229 0.000 2.450 65 D HA -0.067 4.569 4.640 -0.007 0.000 0.247 65 D C 1.044 177.437 176.300 0.154 0.000 1.162 65 D CA 0.245 54.342 54.000 0.161 0.000 0.879 65 D CB 1.184 42.051 40.800 0.111 0.000 1.163 65 D HN 0.761 nan 8.370 nan 0.000 0.472 66 Q N 3.486 123.366 119.800 0.133 0.000 2.045 66 Q HA -0.299 4.037 4.340 -0.007 0.000 0.206 66 Q C 1.814 177.840 176.000 0.044 0.000 0.991 66 Q CA 2.303 58.158 55.803 0.086 0.000 0.851 66 Q CB -0.200 28.576 28.738 0.064 0.000 0.911 66 Q HN 0.583 nan 8.270 nan 0.000 0.418 67 Q N -0.543 119.282 119.800 0.041 0.000 2.020 67 Q HA -0.076 4.260 4.340 -0.007 0.000 0.198 67 Q C 1.947 177.961 176.000 0.023 0.000 0.974 67 Q CA 2.612 58.426 55.803 0.018 0.000 0.829 67 Q CB -0.652 28.099 28.738 0.022 0.000 0.894 67 Q HN 0.572 nan 8.270 nan 0.000 0.433 68 T N -3.911 110.668 114.554 0.040 0.000 3.065 68 T HA 0.299 4.645 4.350 -0.007 0.000 0.252 68 T C 1.132 175.859 174.700 0.045 0.000 1.099 68 T CA 1.406 63.529 62.100 0.037 0.000 1.063 68 T CB -0.106 68.784 68.868 0.038 0.000 0.948 68 T HN 0.571 nan 8.240 nan 0.000 0.506 69 K N 0.135 120.576 120.400 0.068 0.000 3.547 69 K HA -0.178 4.138 4.320 -0.007 0.000 0.309 69 K C 0.688 177.387 176.600 0.165 0.000 1.324 69 K CA 1.403 57.739 56.287 0.081 0.000 0.988 69 K CB -3.034 29.472 32.500 0.010 0.000 1.261 69 K HN 1.438 nan 8.250 nan 0.000 0.444 70 S N -0.356 115.425 115.700 0.135 0.000 2.617 70 S HA 0.632 5.098 4.470 -0.007 0.000 0.269 70 S C 0.180 174.852 174.600 0.119 0.000 1.292 70 S CA -0.458 57.809 58.200 0.111 0.000 1.010 70 S CB 1.225 64.451 63.200 0.042 0.000 0.944 70 S HN 0.554 nan 8.310 nan 0.000 0.536 71 R N 1.055 121.560 120.500 0.009 0.000 2.267 71 R HA 0.440 4.776 4.340 -0.007 0.000 0.319 71 R C -0.712 175.504 176.300 -0.140 0.000 1.067 71 R CA -0.071 55.946 56.100 -0.138 0.000 0.936 71 R CB 0.331 30.455 30.300 -0.292 0.000 1.006 71 R HN 0.624 nan 8.270 nan 0.000 0.452 72 I N 3.304 123.782 120.570 -0.153 0.000 2.362 72 I HA 0.302 4.468 4.170 -0.007 0.000 0.289 72 I C 0.358 176.422 176.117 -0.089 0.000 0.994 72 I CA -0.809 60.438 61.300 -0.089 0.000 1.158 72 I CB 1.585 39.570 38.000 -0.025 0.000 1.315 72 I HN 0.418 nan 8.210 nan 0.000 0.451 73 R N 5.629 126.062 120.500 -0.112 0.000 2.389 73 R HA 0.485 4.821 4.340 -0.007 0.000 0.295 73 R C -1.431 174.797 176.300 -0.119 0.000 1.075 73 R CA -0.159 55.848 56.100 -0.155 0.000 1.005 73 R CB 1.033 31.039 30.300 -0.490 0.000 0.987 73 R HN 0.492 nan 8.270 nan 0.000 0.452 74 V N 5.352 125.222 119.914 -0.075 0.000 2.409 74 V HA 0.128 4.244 4.120 -0.007 0.000 0.290 74 V C -0.219 175.820 176.094 -0.092 0.000 1.017 74 V CA -0.474 61.783 62.300 -0.071 0.000 0.841 74 V CB 1.588 33.356 31.823 -0.092 0.000 1.003 74 V HN 0.940 nan 8.190 nan 0.000 0.426 75 D N 1.928 122.282 120.400 -0.075 0.000 2.301 75 D HA 0.076 4.713 4.640 -0.007 0.000 0.206 75 D C 0.941 177.197 176.300 -0.074 0.000 0.979 75 D CA 0.783 54.749 54.000 -0.057 0.000 0.874 75 D CB 0.956 41.726 40.800 -0.050 0.000 0.968 75 D HN 0.645 nan 8.370 nan 0.000 0.510 76 S N -0.897 114.768 115.700 -0.059 0.000 2.745 76 S HA 0.635 5.101 4.470 -0.007 0.000 0.306 76 S C -0.916 173.716 174.600 0.053 0.000 1.137 76 S CA -0.818 57.358 58.200 -0.040 0.000 0.900 76 S CB 2.298 65.490 63.200 -0.012 0.000 1.176 76 S HN 0.003 nan 8.310 nan 0.000 0.520 77 F N 1.312 121.180 119.950 -0.136 0.000 3.159 77 F HA 0.450 4.973 4.527 -0.006 0.000 0.394 77 F C -2.818 172.920 175.800 -0.103 0.000 1.214 77 F CA -1.746 56.205 58.000 -0.082 0.000 1.241 77 F CB 1.641 40.654 39.000 0.021 0.000 2.238 77 F HN 0.333 nan 8.300 nan 0.000 0.658 78 P HA -0.075 nan 4.420 nan 0.000 0.228 78 P C 1.352 178.234 177.300 -0.697 0.000 1.151 78 P CA 1.371 64.182 63.100 -0.482 0.000 0.770 78 P CB 0.212 31.648 31.700 -0.441 0.000 0.786 79 A N -0.375 121.995 122.820 -0.750 0.000 1.968 79 A HA 0.218 4.534 4.320 -0.007 0.000 0.217 79 A C 1.412 178.572 177.584 -0.707 0.000 1.169 79 A CA 0.872 52.383 52.037 -0.877 0.000 0.638 79 A CB -1.074 17.476 19.000 -0.751 0.000 0.812 79 A HN 0.262 nan 8.150 nan 0.000 0.446 80 A N 0.499 123.178 122.820 -0.235 0.000 2.351 80 A HA 0.514 4.830 4.320 -0.007 0.000 0.257 80 A C 0.879 178.495 177.584 0.055 0.000 1.087 80 A CA 0.223 52.270 52.037 0.017 0.000 0.798 80 A CB -0.124 19.040 19.000 0.274 0.000 1.033 80 A HN 1.126 nan 8.150 nan 0.000 0.488 81 S N 0.948 116.680 115.700 0.054 0.000 2.558 81 S HA 0.003 4.469 4.470 -0.007 0.000 0.287 81 S C 0.680 175.313 174.600 0.055 0.000 1.321 81 S CA 0.677 58.919 58.200 0.070 0.000 1.048 81 S CB 0.268 63.486 63.200 0.030 0.000 0.844 81 S HN 0.707 nan 8.310 nan 0.000 0.512 82 E N 0.570 120.715 120.200 -0.092 0.000 2.169 82 E HA -0.212 4.134 4.350 -0.007 0.000 0.202 82 E C 1.701 178.255 176.600 -0.076 0.000 1.016 82 E CA 1.582 57.866 56.400 -0.193 0.000 0.817 82 E CB -0.281 29.236 29.700 -0.304 0.000 0.736 82 E HN 0.652 nan 8.360 nan 0.000 0.462 83 L N 0.574 121.773 121.223 -0.040 0.000 2.056 83 L HA -0.107 4.229 4.340 -0.007 0.000 0.207 83 L C 1.940 178.813 176.870 0.005 0.000 1.078 83 L CA 1.539 56.375 54.840 -0.007 0.000 0.749 83 L CB -0.309 41.759 42.059 0.014 0.000 0.901 83 L HN 0.182 nan 8.230 nan 0.000 0.433 84 I N -0.242 120.328 120.570 0.000 0.000 2.335 84 I HA -0.311 3.855 4.170 -0.007 0.000 0.251 84 I C 2.164 178.171 176.117 -0.184 0.000 1.129 84 I CA 1.074 62.328 61.300 -0.076 0.000 1.402 84 I CB -0.497 37.466 38.000 -0.062 0.000 1.069 84 I HN 0.437 nan 8.210 nan 0.000 0.424 85 N N 0.497 119.147 118.700 -0.084 0.000 2.106 85 N HA -0.240 4.496 4.740 -0.007 0.000 0.188 85 N C 1.865 177.330 175.510 -0.076 0.000 1.029 85 N CA 1.305 54.305 53.050 -0.083 0.000 0.848 85 N CB -0.246 38.239 38.487 -0.004 0.000 1.007 85 N HN 0.475 nan 8.380 nan 0.000 0.423 86 Q N 0.889 120.664 119.800 -0.042 0.000 2.084 86 Q HA -0.068 4.268 4.340 -0.007 0.000 0.202 86 Q C 2.169 178.178 176.000 0.015 0.000 0.978 86 Q CA 1.013 56.807 55.803 -0.014 0.000 0.844 86 Q CB -0.018 28.714 28.738 -0.009 0.000 0.898 86 Q HN 0.338 nan 8.270 nan 0.000 0.426 87 L N -0.095 121.152 121.223 0.039 0.000 2.275 87 L HA -0.165 4.171 4.340 -0.007 0.000 0.215 87 L C 2.486 179.481 176.870 0.209 0.000 1.119 87 L CA 0.595 55.530 54.840 0.158 0.000 0.790 87 L CB -0.252 41.991 42.059 0.307 0.000 0.919 87 L HN 0.361 nan 8.230 nan 0.000 0.443 88 M N -0.927 118.647 119.600 -0.045 0.000 2.132 88 M HA -0.175 4.301 4.480 -0.007 0.000 0.263 88 M C 2.271 178.660 176.300 0.147 0.000 1.065 88 M CA 1.875 57.144 55.300 -0.050 0.000 1.122 88 M CB -0.421 31.908 32.600 -0.451 0.000 1.365 88 M HN 0.208 nan 8.290 nan 0.000 0.411 89 T N 0.571 115.159 114.554 0.057 0.000 2.737 89 T HA -0.050 4.296 4.350 -0.007 0.000 0.265 89 T C 1.870 176.615 174.700 0.076 0.000 1.038 89 T CA 1.439 63.575 62.100 0.061 0.000 1.144 89 T CB -0.355 68.528 68.868 0.024 0.000 0.866 89 T HN 0.473 nan 8.240 nan 0.000 0.434 90 A N 2.043 124.910 122.820 0.079 0.000 1.883 90 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 90 A C 2.300 179.936 177.584 0.088 0.000 1.186 90 A CA 1.546 53.626 52.037 0.072 0.000 0.624 90 A CB -0.624 18.418 19.000 0.070 0.000 0.822 90 A HN 0.294 nan 8.150 nan 0.000 0.444 91 M N -0.694 118.993 119.600 0.145 0.000 2.159 91 M HA -0.008 4.469 4.480 -0.007 0.000 0.263 91 M C 2.120 178.468 176.300 0.079 0.000 1.063 91 M CA 1.182 56.562 55.300 0.134 0.000 1.110 91 M CB -1.173 31.563 32.600 0.228 0.000 1.374 91 M HN 0.426 nan 8.290 nan 0.000 0.411 92 I N -0.238 120.379 120.570 0.078 0.000 2.439 92 I HA -0.189 3.977 4.170 -0.007 0.000 0.251 92 I C 2.472 178.607 176.117 0.031 0.000 1.139 92 I CA 0.715 62.028 61.300 0.021 0.000 1.438 92 I CB -0.355 37.652 38.000 0.011 0.000 1.085 92 I HN 0.181 nan 8.210 nan 0.000 0.427 93 A N 0.770 123.615 122.820 0.042 0.000 1.865 93 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 93 A C 2.342 179.942 177.584 0.027 0.000 1.191 93 A CA 2.015 54.071 52.037 0.032 0.000 0.623 93 A CB -1.382 17.636 19.000 0.030 0.000 0.826 93 A HN 0.444 nan 8.150 nan 0.000 0.444 94 G N -1.833 106.984 108.800 0.029 0.000 2.650 94 G HA2 0.176 4.132 3.960 -0.007 0.000 0.214 94 G HA3 0.176 4.132 3.960 -0.007 0.000 0.214 94 G C 1.103 176.017 174.900 0.025 0.000 1.136 94 G CA 1.069 46.180 45.100 0.019 0.000 0.789 94 G HN 0.343 nan 8.290 nan 0.000 0.536 95 V N -0.767 119.170 119.914 0.038 0.000 3.570 95 V HA 0.185 4.301 4.120 -0.007 0.000 0.257 95 V C 2.454 178.584 176.094 0.060 0.000 1.272 95 V CA 0.154 62.489 62.300 0.059 0.000 1.079 95 V CB 0.210 32.074 31.823 0.068 0.000 0.829 95 V HN 0.289 nan 8.190 nan 0.000 0.454 96 R N 2.227 122.752 120.500 0.042 0.000 2.103 96 R HA -0.194 4.142 4.340 -0.007 0.000 0.242 96 R C 0.977 177.307 176.300 0.050 0.000 1.142 96 R CA 2.231 58.356 56.100 0.042 0.000 0.960 96 R CB 0.065 30.386 30.300 0.035 0.000 0.858 96 R HN 0.761 nan 8.270 nan 0.000 0.439 97 N N -1.355 117.369 118.700 0.041 0.000 2.451 97 N HA 0.012 4.748 4.740 -0.007 0.000 0.271 97 N C -1.079 174.449 175.510 0.029 0.000 1.410 97 N CA -0.359 52.712 53.050 0.035 0.000 0.884 97 N CB 0.297 38.799 38.487 0.025 0.000 1.332 97 N HN -0.048 nan 8.380 nan 0.000 0.498 98 N N 1.358 120.082 118.700 0.040 0.000 2.898 98 N HA 0.322 5.058 4.740 -0.007 0.000 0.245 98 N C -1.933 173.615 175.510 0.064 0.000 1.185 98 N CA -1.788 51.283 53.050 0.035 0.000 0.879 98 N CB 1.337 39.836 38.487 0.020 0.000 1.157 98 N HN -0.057 nan 8.380 nan 0.000 0.503 99 P HA -0.180 nan 4.420 nan 0.000 0.218 99 P C 1.548 178.919 177.300 0.119 0.000 1.146 99 P CA 1.044 64.188 63.100 0.073 0.000 0.820 99 P CB 0.298 32.007 31.700 0.015 0.000 0.778 100 V N -3.988 115.989 119.914 0.105 0.000 2.453 100 V HA -0.142 3.974 4.120 -0.007 0.000 0.247 100 V C 2.088 178.348 176.094 0.277 0.000 1.048 100 V CA 1.442 63.836 62.300 0.156 0.000 1.049 100 V CB -1.648 30.242 31.823 0.111 0.000 0.672 100 V HN 0.019 nan 8.190 nan 0.000 0.457 101 L N 0.013 121.384 121.223 0.247 0.000 2.179 101 L HA 0.035 4.371 4.340 -0.007 0.000 0.208 101 L C 2.978 180.123 176.870 0.459 0.000 1.096 101 L CA 1.651 56.718 54.840 0.377 0.000 0.779 101 L CB -0.641 41.529 42.059 0.186 0.000 0.922 101 L HN 0.349 nan 8.230 nan 0.000 0.443 102 R N 0.362 121.052 120.500 0.317 0.000 2.080 102 R HA -0.102 4.234 4.340 -0.007 0.000 0.222 102 R C 0.540 177.040 176.300 0.333 0.000 1.107 102 R CA 0.595 56.866 56.100 0.285 0.000 0.980 102 R CB -0.363 30.054 30.300 0.195 0.000 0.879 102 R HN 0.237 nan 8.270 nan 0.000 0.439 103 H N 2.727 121.910 119.070 0.188 0.000 2.975 103 H HA 0.094 4.649 4.556 -0.003 0.000 0.303 103 H C -0.055 175.380 175.328 0.179 0.000 1.023 103 H CA 0.604 56.701 56.048 0.083 0.000 1.473 103 H CB 0.452 30.233 29.762 0.031 0.000 1.498 103 H HN 0.082 nan 8.280 nan 0.000 0.549 104 K N 3.045 123.228 120.400 -0.363 0.000 3.281 104 K HA -0.199 4.117 4.320 -0.007 0.000 0.295 104 K C -0.309 176.398 176.600 0.179 0.000 1.233 104 K CA 0.397 56.607 56.287 -0.129 0.000 0.866 104 K CB -1.752 30.664 32.500 -0.141 0.000 1.265 104 K HN 0.668 nan 8.250 nan 0.000 0.482 105 L N 2.209 123.540 121.223 0.180 0.000 2.454 105 L HA 0.125 4.461 4.340 -0.007 0.000 0.284 105 L C 1.366 178.216 176.870 -0.034 0.000 1.139 105 L CA -0.006 54.742 54.840 -0.154 0.000 0.911 105 L CB -0.175 41.818 42.059 -0.111 0.000 1.262 105 L HN 0.241 nan 8.230 nan 0.000 0.453 106 F N 3.033 122.815 119.950 -0.280 0.000 2.622 106 F HA 0.231 4.754 4.527 -0.008 0.000 0.288 106 F C 0.553 176.293 175.800 -0.100 0.000 1.120 106 F CA -0.413 57.499 58.000 -0.147 0.000 1.423 106 F CB 0.137 39.031 39.000 -0.177 0.000 1.127 106 F HN 0.460 nan 8.300 nan 0.000 0.588 107 Q N 0.927 120.170 119.800 -0.928 0.000 2.511 107 Q HA 0.590 4.926 4.340 -0.007 0.000 0.289 107 Q C -1.735 174.009 176.000 -0.426 0.000 1.021 107 Q CA -1.004 54.496 55.803 -0.505 0.000 0.785 107 Q CB 2.691 31.206 28.738 -0.371 0.000 1.472 107 Q HN 0.362 nan 8.270 nan 0.000 0.411 108 I N 1.926 122.410 120.570 -0.145 0.000 2.447 108 I HA 0.353 4.519 4.170 -0.007 0.000 0.287 108 I C -1.374 174.705 176.117 -0.064 0.000 1.023 108 I CA -0.919 60.303 61.300 -0.130 0.000 1.083 108 I CB 2.067 40.071 38.000 0.007 0.000 1.245 108 I HN 0.566 nan 8.210 nan 0.000 0.434 109 D N 6.045 126.315 120.400 -0.218 0.000 2.233 109 D HA 0.386 5.022 4.640 -0.007 0.000 0.240 109 D C -1.080 175.079 176.300 -0.234 0.000 1.074 109 D CA 0.044 53.965 54.000 -0.132 0.000 0.838 109 D CB 1.268 42.001 40.800 -0.112 0.000 1.124 109 D HN 0.230 nan 8.370 nan 0.000 0.475 110 Y N 1.217 121.508 120.300 -0.014 0.000 2.352 110 Y HA 0.483 5.028 4.550 -0.007 0.000 0.339 110 Y C -0.197 175.698 175.900 -0.008 0.000 0.992 110 Y CA -1.247 56.861 58.100 0.013 0.000 1.100 110 Y CB 1.691 40.181 38.460 0.050 0.000 1.192 110 Y HN 0.167 nan 8.280 nan 0.000 0.458 111 L N 3.048 124.351 121.223 0.132 0.000 2.406 111 L HA 0.705 5.041 4.340 -0.007 0.000 0.272 111 L C -0.790 176.128 176.870 0.081 0.000 0.980 111 L CA -0.076 54.809 54.840 0.075 0.000 0.831 111 L CB 1.927 44.005 42.059 0.031 0.000 1.253 111 L HN 0.653 nan 8.230 nan 0.000 0.406 112 T N 2.529 117.122 114.554 0.066 0.000 2.896 112 T HA 0.857 5.203 4.350 -0.007 0.000 0.297 112 T C -0.927 173.796 174.700 0.038 0.000 1.108 112 T CA -0.172 61.965 62.100 0.062 0.000 1.004 112 T CB 1.706 70.617 68.868 0.071 0.000 1.159 112 T HN 0.801 nan 8.240 nan 0.000 0.499 113 T N 0.699 115.275 114.554 0.037 0.000 2.906 113 T HA 0.520 4.866 4.350 -0.007 0.000 0.295 113 T C 0.803 175.519 174.700 0.027 0.000 1.075 113 T CA -0.822 61.296 62.100 0.031 0.000 1.005 113 T CB 1.059 69.951 68.868 0.041 0.000 1.136 113 T HN 0.176 nan 8.240 nan 0.000 0.498 114 L N 1.934 123.171 121.223 0.023 0.000 2.079 114 L HA -0.040 4.296 4.340 -0.007 0.000 0.210 114 L C 2.888 179.772 176.870 0.023 0.000 1.081 114 L CA 2.453 57.305 54.840 0.021 0.000 0.752 114 L CB -1.405 40.667 42.059 0.021 0.000 0.896 114 L HN 1.012 nan 8.230 nan 0.000 0.433 115 S N -1.391 114.327 115.700 0.031 0.000 2.595 115 S HA -0.142 4.325 4.470 -0.007 0.000 0.235 115 S C 1.179 175.797 174.600 0.030 0.000 0.974 115 S CA 0.813 59.032 58.200 0.033 0.000 0.942 115 S CB -0.779 62.447 63.200 0.044 0.000 0.766 115 S HN 0.604 nan 8.310 nan 0.000 0.536 116 N N -0.376 118.340 118.700 0.028 0.000 2.952 116 N HA -0.162 4.574 4.740 -0.007 0.000 0.245 116 N C -0.502 175.026 175.510 0.030 0.000 1.029 116 N CA 0.766 53.830 53.050 0.023 0.000 0.870 116 N CB -1.316 37.180 38.487 0.014 0.000 1.121 116 N HN 0.703 nan 8.380 nan 0.000 0.559 117 Q N -0.093 119.732 119.800 0.042 0.000 2.212 117 Q HA 0.800 5.136 4.340 -0.007 0.000 0.238 117 Q C -0.568 175.468 176.000 0.061 0.000 0.955 117 Q CA -0.014 55.821 55.803 0.054 0.000 0.906 117 Q CB 1.704 30.485 28.738 0.070 0.000 1.215 117 Q HN 0.309 nan 8.270 nan 0.000 0.478 118 A N 0.678 123.541 122.820 0.073 0.000 2.549 118 A HA 0.686 5.002 4.320 -0.007 0.000 0.297 118 A C -1.544 176.092 177.584 0.087 0.000 1.061 118 A CA -0.528 51.556 52.037 0.079 0.000 0.690 118 A CB 1.632 20.681 19.000 0.082 0.000 1.287 118 A HN 0.398 nan 8.150 nan 0.000 0.402 119 V N 2.246 122.200 119.914 0.067 0.000 2.447 119 V HA 0.401 4.517 4.120 -0.007 0.000 0.292 119 V C -0.686 175.401 176.094 -0.011 0.000 1.021 119 V CA -0.497 61.828 62.300 0.041 0.000 0.850 119 V CB 1.505 33.337 31.823 0.015 0.000 1.005 119 V HN 0.708 nan 8.190 nan 0.000 0.426 120 V N 3.930 123.816 119.914 -0.047 0.000 2.350 120 V HA 0.465 4.581 4.120 -0.007 0.000 0.276 120 V C 0.298 176.309 176.094 -0.138 0.000 1.028 120 V CA -0.202 61.988 62.300 -0.184 0.000 0.860 120 V CB 1.695 33.397 31.823 -0.203 0.000 0.990 120 V HN 0.871 nan 8.190 nan 0.000 0.453 121 S N 6.431 122.021 115.700 -0.183 0.000 2.437 121 S HA 0.727 5.193 4.470 -0.007 0.000 0.305 121 S C -0.543 173.951 174.600 -0.177 0.000 1.109 121 S CA -0.551 57.578 58.200 -0.119 0.000 1.099 121 S CB 1.104 64.243 63.200 -0.102 0.000 1.004 121 S HN 0.476 nan 8.310 nan 0.000 0.475 122 L N 3.957 125.120 121.223 -0.100 0.000 2.280 122 L HA 0.515 4.851 4.340 -0.007 0.000 0.287 122 L C -0.406 176.255 176.870 -0.348 0.000 1.023 122 L CA -0.218 54.493 54.840 -0.214 0.000 0.819 122 L CB 0.448 42.510 42.059 0.005 0.000 1.212 122 L HN 0.430 nan 8.230 nan 0.000 0.420 123 L N 3.585 124.438 121.223 -0.618 0.000 2.325 123 L HA 0.596 4.932 4.340 -0.007 0.000 0.278 123 L C -1.005 175.434 176.870 -0.718 0.000 1.023 123 L CA -0.771 53.722 54.840 -0.578 0.000 0.811 123 L CB 1.258 42.865 42.059 -0.752 0.000 1.249 123 L HN 0.453 nan 8.230 nan 0.000 0.431 124 Y N -0.759 119.517 120.300 -0.041 0.000 2.524 124 Y HA 0.301 4.847 4.550 -0.007 0.000 0.347 124 Y C -0.097 175.824 175.900 0.034 0.000 1.005 124 Y CA -0.714 57.406 58.100 0.034 0.000 1.025 124 Y CB 1.682 40.073 38.460 -0.114 0.000 1.275 124 Y HN 0.464 nan 8.280 nan 0.000 0.460 125 H N 1.772 120.998 119.070 0.260 0.000 2.595 125 H HA 0.291 4.843 4.556 -0.007 0.000 0.264 125 H C -0.629 174.696 175.328 -0.005 0.000 1.503 125 H CA -0.544 55.502 56.048 -0.004 0.000 1.142 125 H CB 0.074 29.730 29.762 -0.176 0.000 1.554 125 H HN 0.448 nan 8.280 nan 0.000 0.501 126 K N -0.524 119.940 120.400 0.106 0.000 2.610 126 K HA 0.328 4.644 4.320 -0.007 0.000 0.278 126 K C -1.428 175.137 176.600 -0.058 0.000 0.964 126 K CA -1.257 55.040 56.287 0.017 0.000 0.859 126 K CB 1.294 33.797 32.500 0.005 0.000 1.434 126 K HN -0.199 nan 8.250 nan 0.000 0.410 127 K N 1.772 122.134 120.400 -0.064 0.000 2.382 127 K HA 0.324 4.640 4.320 -0.007 0.000 0.275 127 K C -0.385 176.106 176.600 -0.182 0.000 1.009 127 K CA -0.233 55.996 56.287 -0.098 0.000 0.970 127 K CB 0.195 32.664 32.500 -0.052 0.000 0.934 127 K HN 0.557 nan 8.250 nan 0.000 0.479 128 L N 2.797 123.881 121.223 -0.231 0.000 2.325 128 L HA 0.448 4.784 4.340 -0.007 0.000 0.278 128 L C -0.008 176.808 176.870 -0.090 0.000 1.023 128 L CA -0.811 53.840 54.840 -0.315 0.000 0.811 128 L CB 1.765 43.445 42.059 -0.632 0.000 1.249 128 L HN 0.760 nan 8.230 nan 0.000 0.431 129 D N -1.055 119.372 120.400 0.044 0.000 2.664 129 D HA 0.153 4.789 4.640 -0.007 0.000 0.292 129 D C 0.039 176.434 176.300 0.157 0.000 1.214 129 D CA -0.623 53.427 54.000 0.084 0.000 0.932 129 D CB 0.722 41.549 40.800 0.044 0.000 1.420 129 D HN 0.296 nan 8.370 nan 0.000 0.471 130 D N -0.296 120.161 120.400 0.095 0.000 2.190 130 D HA -0.190 4.446 4.640 -0.007 0.000 0.200 130 D C 1.280 177.616 176.300 0.059 0.000 0.992 130 D CA 1.116 55.160 54.000 0.074 0.000 0.854 130 D CB 0.271 41.095 40.800 0.040 0.000 0.936 130 D HN 0.625 nan 8.370 nan 0.000 0.462 131 E N -0.231 120.009 120.200 0.066 0.000 2.047 131 E HA -0.167 4.179 4.350 -0.007 0.000 0.191 131 E C 2.052 178.677 176.600 0.043 0.000 0.987 131 E CA 0.660 57.084 56.400 0.040 0.000 0.799 131 E CB -0.143 29.582 29.700 0.041 0.000 0.752 131 E HN 0.307 nan 8.360 nan 0.000 0.449 132 W N 1.999 123.264 121.300 -0.059 0.000 2.335 132 W HA -0.181 4.475 4.660 -0.007 0.000 0.311 132 W C 2.460 178.948 176.519 -0.051 0.000 1.213 132 W CA 2.111 59.408 57.345 -0.079 0.000 1.274 132 W CB -0.239 29.135 29.460 -0.143 0.000 1.148 132 W HN -0.049 nan 8.180 nan 0.000 0.498 133 R N 0.009 120.541 120.500 0.053 0.000 2.096 133 R HA -0.214 4.122 4.340 -0.007 0.000 0.235 133 R C 2.337 178.494 176.300 -0.239 0.000 1.127 133 R CA 1.698 57.733 56.100 -0.107 0.000 0.968 133 R CB -0.452 29.911 30.300 0.105 0.000 0.861 133 R HN 0.230 nan 8.270 nan 0.000 0.440 134 Q N 0.381 120.088 119.800 -0.156 0.000 1.993 134 Q HA -0.176 4.160 4.340 -0.007 0.000 0.202 134 Q C 1.966 177.844 176.000 -0.203 0.000 0.984 134 Q CA 1.466 57.186 55.803 -0.138 0.000 0.837 134 Q CB -0.182 28.507 28.738 -0.082 0.000 0.902 134 Q HN 0.353 nan 8.270 nan 0.000 0.423 135 E N 0.492 120.540 120.200 -0.252 0.000 2.072 135 E HA -0.095 4.251 4.350 -0.007 0.000 0.191 135 E C 1.893 178.284 176.600 -0.349 0.000 0.985 135 E CA 1.030 57.278 56.400 -0.252 0.000 0.801 135 E CB -0.326 29.247 29.700 -0.213 0.000 0.750 135 E HN 0.326 nan 8.360 nan 0.000 0.452 136 A N 1.391 123.831 122.820 -0.633 0.000 1.978 136 A HA -0.234 4.082 4.320 -0.007 0.000 0.220 136 A C 2.029 179.384 177.584 -0.381 0.000 1.170 136 A CA 1.689 53.302 52.037 -0.706 0.000 0.636 136 A CB -0.468 17.601 19.000 -1.552 0.000 0.810 136 A HN 0.234 nan 8.150 nan 0.000 0.448 137 E N -0.541 119.477 120.200 -0.304 0.000 2.152 137 E HA -0.024 4.322 4.350 -0.007 0.000 0.192 137 E C 2.215 178.733 176.600 -0.136 0.000 0.983 137 E CA 0.771 57.065 56.400 -0.176 0.000 0.818 137 E CB -0.211 29.410 29.700 -0.132 0.000 0.758 137 E HN 0.639 nan 8.360 nan 0.000 0.467 138 A N 0.874 123.609 122.820 -0.141 0.000 1.968 138 A HA -0.102 4.214 4.320 -0.007 0.000 0.217 138 A C 2.055 179.584 177.584 -0.092 0.000 1.169 138 A CA 0.626 52.603 52.037 -0.101 0.000 0.638 138 A CB -0.242 18.703 19.000 -0.092 0.000 0.812 138 A HN 0.196 nan 8.150 nan 0.000 0.446 139 L N 0.891 122.045 121.223 -0.114 0.000 2.072 139 L HA -0.114 4.222 4.340 -0.007 0.000 0.205 139 L C 2.515 179.342 176.870 -0.072 0.000 1.079 139 L CA 2.393 57.182 54.840 -0.086 0.000 0.752 139 L CB -0.730 41.274 42.059 -0.092 0.000 0.906 139 L HN 0.572 nan 8.230 nan 0.000 0.436 140 R N -1.113 119.334 120.500 -0.090 0.000 2.096 140 R HA -0.094 4.242 4.340 -0.007 0.000 0.235 140 R C 1.607 177.860 176.300 -0.079 0.000 1.127 140 R CA 1.738 57.788 56.100 -0.083 0.000 0.968 140 R CB -1.112 29.132 30.300 -0.095 0.000 0.861 140 R HN 0.286 nan 8.270 nan 0.000 0.440 141 D N 0.949 121.305 120.400 -0.074 0.000 2.234 141 D HA 0.017 4.653 4.640 -0.007 0.000 0.205 141 D C 1.941 178.211 176.300 -0.050 0.000 0.962 141 D CA 1.393 55.355 54.000 -0.062 0.000 0.855 141 D CB -0.107 40.659 40.800 -0.057 0.000 0.951 141 D HN 0.417 nan 8.370 nan 0.000 0.500 142 A N 1.091 123.882 122.820 -0.048 0.000 1.877 142 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 142 A C 2.077 179.643 177.584 -0.030 0.000 1.186 142 A CA 0.926 52.942 52.037 -0.035 0.000 0.620 142 A CB -0.544 18.437 19.000 -0.033 0.000 0.822 142 A HN 0.096 nan 8.150 nan 0.000 0.443 143 L N -0.450 120.753 121.223 -0.033 0.000 1.994 143 L HA -0.086 4.251 4.340 -0.007 0.000 0.208 143 L C 2.564 179.412 176.870 -0.035 0.000 1.071 143 L CA 1.926 56.750 54.840 -0.026 0.000 0.745 143 L CB -1.387 40.657 42.059 -0.025 0.000 0.892 143 L HN 0.356 nan 8.230 nan 0.000 0.431 144 R N -0.688 119.780 120.500 -0.053 0.000 2.091 144 R HA -0.158 4.178 4.340 -0.007 0.000 0.238 144 R C 2.201 178.476 176.300 -0.041 0.000 1.136 144 R CA 1.347 57.412 56.100 -0.059 0.000 0.959 144 R CB -0.536 29.718 30.300 -0.077 0.000 0.856 144 R HN 0.399 nan 8.270 nan 0.000 0.437 145 A N 0.573 123.371 122.820 -0.037 0.000 2.104 145 A HA -0.253 4.063 4.320 -0.007 0.000 0.223 145 A C 1.613 179.184 177.584 -0.022 0.000 1.164 145 A CA 1.586 53.606 52.037 -0.028 0.000 0.659 145 A CB -0.281 18.703 19.000 -0.026 0.000 0.808 145 A HN 0.442 nan 8.150 nan 0.000 0.465 146 Q N -2.656 117.131 119.800 -0.021 0.000 2.219 146 Q HA 0.159 4.495 4.340 -0.007 0.000 0.209 146 Q C 0.182 176.173 176.000 -0.015 0.000 0.854 146 Q CA 0.149 55.943 55.803 -0.015 0.000 0.960 146 Q CB 0.454 29.186 28.738 -0.011 0.000 1.116 146 Q HN 0.686 nan 8.270 nan 0.000 0.500 147 N N -0.372 118.317 118.700 -0.020 0.000 2.967 147 N HA -0.136 4.600 4.740 -0.007 0.000 0.241 147 N C -1.172 174.327 175.510 -0.018 0.000 0.983 147 N CA 0.307 53.346 53.050 -0.018 0.000 0.918 147 N CB -1.089 37.390 38.487 -0.013 0.000 1.109 147 N HN 0.171 nan 8.380 nan 0.000 0.567 148 L N 0.882 122.093 121.223 -0.020 0.000 2.325 148 L HA 0.263 4.599 4.340 -0.007 0.000 0.284 148 L C 0.810 177.658 176.870 -0.036 0.000 1.089 148 L CA -0.442 54.388 54.840 -0.017 0.000 0.836 148 L CB 0.559 42.614 42.059 -0.007 0.000 1.184 148 L HN 0.153 nan 8.230 nan 0.000 0.444 149 N N 3.825 122.509 118.700 -0.027 0.000 2.498 149 N HA 0.124 4.860 4.740 -0.007 0.000 0.277 149 N C -1.107 174.370 175.510 -0.055 0.000 1.208 149 N CA 0.157 53.180 53.050 -0.045 0.000 1.029 149 N CB 0.443 38.925 38.487 -0.008 0.000 1.403 149 N HN 0.344 nan 8.380 nan 0.000 0.500 150 V N 4.038 123.873 119.914 -0.132 0.000 2.686 150 V HA 0.419 4.535 4.120 -0.007 0.000 0.306 150 V C -0.994 174.944 176.094 -0.260 0.000 1.065 150 V CA -0.685 61.551 62.300 -0.106 0.000 0.894 150 V CB 1.216 33.014 31.823 -0.042 0.000 1.004 150 V HN 0.683 nan 8.190 nan 0.000 0.424 151 H N 5.157 124.199 119.070 -0.046 0.000 2.559 151 H HA 0.815 5.367 4.556 -0.006 0.000 0.343 151 H C -0.629 174.675 175.328 -0.040 0.000 1.209 151 H CA -0.565 55.448 56.048 -0.057 0.000 1.287 151 H CB 1.619 31.323 29.762 -0.097 0.000 1.650 151 H HN 0.612 nan 8.280 nan 0.000 0.567 152 L N 1.743 123.033 121.223 0.112 0.000 2.436 152 L HA 0.467 4.803 4.340 -0.007 0.000 0.268 152 L C -1.058 175.880 176.870 0.113 0.000 0.974 152 L CA -0.407 54.479 54.840 0.077 0.000 0.826 152 L CB 1.920 44.012 42.059 0.056 0.000 1.291 152 L HN 0.389 nan 8.230 nan 0.000 0.406 153 I N 1.641 122.273 120.570 0.103 0.000 2.433 153 I HA 0.510 4.676 4.170 -0.007 0.000 0.292 153 I C 0.388 176.609 176.117 0.173 0.000 1.001 153 I CA -0.509 60.861 61.300 0.116 0.000 1.119 153 I CB 2.103 40.127 38.000 0.040 0.000 1.289 153 I HN 0.641 nan 8.210 nan 0.000 0.438 154 G N 5.884 114.817 108.800 0.220 0.000 2.335 154 G HA2 0.651 4.607 3.960 -0.007 0.000 0.314 154 G HA3 0.651 4.607 3.960 -0.007 0.000 0.314 154 G C -0.552 174.295 174.900 -0.090 0.000 1.129 154 G CA -0.523 44.609 45.100 0.052 0.000 0.912 154 G HN 0.547 nan 8.290 nan 0.000 0.443 155 R N 1.042 121.505 120.500 -0.061 0.000 2.621 155 R HA 0.759 5.095 4.340 -0.007 0.000 0.292 155 R C -0.441 175.854 176.300 -0.007 0.000 0.969 155 R CA -0.504 55.568 56.100 -0.047 0.000 0.887 155 R CB 2.385 32.668 30.300 -0.029 0.000 1.180 155 R HN 0.689 nan 8.270 nan 0.000 0.450 156 A N 0.975 123.782 122.820 -0.023 0.000 2.533 156 A HA 0.555 4.871 4.320 -0.007 0.000 0.293 156 A C -0.759 176.839 177.584 0.024 0.000 1.228 156 A CA -0.666 51.389 52.037 0.029 0.000 0.689 156 A CB 1.357 20.346 19.000 -0.018 0.000 1.303 156 A HN 0.499 nan 8.150 nan 0.000 0.444 157 T N 1.399 115.976 114.554 0.037 0.000 2.908 157 T HA 0.250 4.596 4.350 -0.007 0.000 0.301 157 T C 0.354 175.058 174.700 0.007 0.000 1.019 157 T CA 1.250 63.366 62.100 0.028 0.000 1.152 157 T CB -0.137 68.745 68.868 0.024 0.000 0.966 157 T HN 0.697 nan 8.240 nan 0.000 0.540 158 K N 0.980 121.386 120.400 0.009 0.000 2.975 158 K HA -0.155 4.161 4.320 -0.007 0.000 0.257 158 K C -0.266 176.331 176.600 -0.005 0.000 1.005 158 K CA 1.010 57.299 56.287 0.003 0.000 0.738 158 K CB -1.464 31.038 32.500 0.002 0.000 1.236 158 K HN 0.701 nan 8.250 nan 0.000 0.483 159 T N 0.177 114.724 114.554 -0.012 0.000 2.879 159 T HA 0.420 4.766 4.350 -0.007 0.000 0.290 159 T C -0.855 173.827 174.700 -0.029 0.000 0.993 159 T CA -0.852 61.229 62.100 -0.031 0.000 0.975 159 T CB 1.919 70.747 68.868 -0.066 0.000 0.981 159 T HN 0.141 nan 8.240 nan 0.000 0.439 160 K N 3.746 124.137 120.400 -0.016 0.000 2.764 160 K HA 0.309 4.626 4.320 -0.007 0.000 0.239 160 K C -1.073 175.541 176.600 0.024 0.000 1.048 160 K CA -0.631 55.656 56.287 -0.001 0.000 1.057 160 K CB 0.451 32.956 32.500 0.009 0.000 1.251 160 K HN 0.370 nan 8.250 nan 0.000 0.524 161 I N 4.082 124.677 120.570 0.042 0.000 2.294 161 I HA 0.139 4.305 4.170 -0.007 0.000 0.295 161 I C 0.203 176.403 176.117 0.138 0.000 1.098 161 I CA -0.285 61.086 61.300 0.117 0.000 1.277 161 I CB 0.513 38.661 38.000 0.247 0.000 1.434 161 I HN 0.477 nan 8.210 nan 0.000 0.498 162 E N 5.634 125.885 120.200 0.086 0.000 2.180 162 E HA 0.087 4.434 4.350 -0.007 0.000 0.283 162 E C 1.074 177.718 176.600 0.074 0.000 1.061 162 E CA -0.573 55.864 56.400 0.061 0.000 0.861 162 E CB 1.352 31.059 29.700 0.012 0.000 1.056 162 E HN 0.402 nan 8.360 nan 0.000 0.407 163 L N 2.185 123.463 121.223 0.092 0.000 2.013 163 L HA -0.185 4.151 4.340 -0.007 0.000 0.212 163 L C 0.689 177.600 176.870 0.068 0.000 1.073 163 L CA 1.888 56.773 54.840 0.075 0.000 0.753 163 L CB -0.699 41.394 42.059 0.057 0.000 0.890 163 L HN 0.395 nan 8.230 nan 0.000 0.432 164 D N -1.833 118.625 120.400 0.097 0.000 2.559 164 D HA 0.154 4.790 4.640 -0.007 0.000 0.296 164 D C 0.800 177.058 176.300 -0.070 0.000 1.118 164 D CA 0.853 54.892 54.000 0.065 0.000 0.967 164 D CB 0.420 41.321 40.800 0.168 0.000 1.607 164 D HN 0.680 nan 8.370 nan 0.000 0.493 165 Q N 0.249 119.915 119.800 -0.224 0.000 2.685 165 Q HA 0.404 4.740 4.340 -0.007 0.000 0.301 165 Q C -1.512 174.228 176.000 -0.433 0.000 0.924 165 Q CA -0.585 54.950 55.803 -0.447 0.000 0.755 165 Q CB 1.665 29.862 28.738 -0.901 0.000 1.470 165 Q HN -0.091 nan 8.270 nan 0.000 0.434 166 D N -0.709 119.471 120.400 -0.366 0.000 2.535 166 D HA 0.186 4.822 4.640 -0.007 0.000 0.229 166 D C -0.508 175.742 176.300 -0.083 0.000 1.238 166 D CA -0.036 53.869 54.000 -0.158 0.000 0.824 166 D CB -0.136 40.650 40.800 -0.022 0.000 1.045 166 D HN 0.507 nan 8.370 nan 0.000 0.500 167 Y N -0.414 119.783 120.300 -0.171 0.000 2.605 167 Y HA 0.737 5.284 4.550 -0.006 0.000 0.343 167 Y C -0.473 175.341 175.900 -0.144 0.000 1.036 167 Y CA -1.722 56.296 58.100 -0.138 0.000 1.065 167 Y CB 1.355 39.726 38.460 -0.149 0.000 1.288 167 Y HN -0.058 nan 8.280 nan 0.000 0.481 168 I N -1.191 119.446 120.570 0.113 0.000 3.174 168 I HA 0.666 4.832 4.170 -0.007 0.000 0.313 168 I C -1.584 174.614 176.117 0.135 0.000 1.155 168 I CA -1.209 60.148 61.300 0.096 0.000 0.977 168 I CB 2.767 40.805 38.000 0.063 0.000 1.248 168 I HN 0.457 nan 8.210 nan 0.000 0.453 169 D N 2.383 122.852 120.400 0.115 0.000 2.408 169 D HA 0.363 4.999 4.640 -0.007 0.000 0.243 169 D C -0.647 175.711 176.300 0.098 0.000 1.075 169 D CA -0.137 53.930 54.000 0.112 0.000 0.832 169 D CB 2.040 42.910 40.800 0.118 0.000 1.162 169 D HN 0.409 nan 8.370 nan 0.000 0.515 170 E N 1.188 121.456 120.200 0.114 0.000 2.319 170 E HA 0.372 4.718 4.350 -0.007 0.000 0.268 170 E C -0.433 176.229 176.600 0.104 0.000 1.050 170 E CA -0.499 55.966 56.400 0.108 0.000 0.878 170 E CB 1.403 31.181 29.700 0.129 0.000 1.066 170 E HN 0.150 nan 8.360 nan 0.000 0.406 171 R N 2.160 122.708 120.500 0.079 0.000 2.468 171 R HA 0.409 4.745 4.340 -0.007 0.000 0.302 171 R C -1.145 175.192 176.300 0.063 0.000 1.041 171 R CA -0.207 55.927 56.100 0.056 0.000 0.899 171 R CB 0.430 30.752 30.300 0.036 0.000 1.167 171 R HN 0.314 nan 8.270 nan 0.000 0.483 172 L N 5.761 127.035 121.223 0.084 0.000 2.333 172 L HA 0.611 4.947 4.340 -0.007 0.000 0.280 172 L C -2.070 174.830 176.870 0.050 0.000 1.004 172 L CA -2.177 52.707 54.840 0.074 0.000 0.820 172 L CB 2.263 44.388 42.059 0.110 0.000 1.247 172 L HN 0.430 nan 8.230 nan 0.000 0.416 173 P HA 0.166 nan 4.420 nan 0.000 0.281 173 P C -0.874 176.443 177.300 0.029 0.000 1.286 173 P CA -0.187 62.930 63.100 0.027 0.000 0.772 173 P CB 1.320 33.035 31.700 0.025 0.000 0.862 174 V N 3.353 123.285 119.914 0.029 0.000 2.444 174 V HA 0.491 4.607 4.120 -0.007 0.000 0.294 174 V C 0.707 176.819 176.094 0.030 0.000 1.022 174 V CA -0.900 61.419 62.300 0.030 0.000 0.850 174 V CB 1.184 33.029 31.823 0.036 0.000 0.992 174 V HN 0.726 nan 8.190 nan 0.000 0.426 175 A N 4.178 127.020 122.820 0.037 0.000 2.151 175 A HA 0.043 4.359 4.320 -0.007 0.000 0.271 175 A C 1.839 179.440 177.584 0.028 0.000 1.348 175 A CA 1.688 53.748 52.037 0.038 0.000 0.763 175 A CB -1.342 17.682 19.000 0.040 0.000 1.117 175 A HN 2.632 nan 8.150 nan 0.000 0.342 176 G N -0.611 108.205 108.800 0.026 0.000 3.757 176 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.215 176 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.215 176 G C 0.410 175.319 174.900 0.015 0.000 1.411 176 G CA 0.876 45.988 45.100 0.020 0.000 0.896 176 G HN 1.299 nan 8.290 nan 0.000 0.581 177 K N 1.980 122.387 120.400 0.012 0.000 2.276 177 K HA 0.371 4.687 4.320 -0.007 0.000 0.283 177 K C 0.507 177.108 176.600 0.001 0.000 1.044 177 K CA -0.407 55.883 56.287 0.005 0.000 0.944 177 K CB 0.433 32.933 32.500 -0.000 0.000 1.012 177 K HN 0.413 nan 8.250 nan 0.000 0.472 178 E N 2.196 122.394 120.200 -0.003 0.000 2.428 178 E HA -0.008 4.338 4.350 -0.007 0.000 0.257 178 E C -0.434 176.141 176.600 -0.042 0.000 1.197 178 E CA 0.432 56.825 56.400 -0.011 0.000 0.974 178 E CB 0.577 30.271 29.700 -0.010 0.000 0.976 178 E HN 0.398 nan 8.360 nan 0.000 0.463 179 M N 1.499 121.060 119.600 -0.066 0.000 2.298 179 M HA 0.289 4.765 4.480 -0.007 0.000 0.255 179 M C -1.600 174.554 176.300 -0.242 0.000 1.021 179 M CA 0.147 55.339 55.300 -0.180 0.000 0.968 179 M CB 1.176 33.705 32.600 -0.119 0.000 2.037 179 M HN 0.303 nan 8.290 nan 0.000 0.478 180 I N 4.402 124.770 120.570 -0.336 0.000 2.396 180 I HA 0.342 4.508 4.170 -0.007 0.000 0.292 180 I C -1.263 174.593 176.117 -0.434 0.000 0.999 180 I CA -0.613 60.546 61.300 -0.237 0.000 1.310 180 I CB 0.940 38.860 38.000 -0.133 0.000 1.404 180 I HN 0.607 nan 8.210 nan 0.000 0.496 181 Y N 4.742 125.054 120.300 0.020 0.000 2.373 181 Y HA 0.341 4.887 4.550 -0.007 0.000 0.327 181 Y C 0.147 176.069 175.900 0.037 0.000 1.036 181 Y CA -0.770 57.341 58.100 0.018 0.000 1.265 181 Y CB 1.239 39.684 38.460 -0.026 0.000 1.108 181 Y HN 0.492 nan 8.280 nan 0.000 0.471 182 R N 2.786 123.406 120.500 0.201 0.000 2.522 182 R HA 0.216 4.552 4.340 -0.007 0.000 0.284 182 R C -0.830 175.518 176.300 0.081 0.000 1.032 182 R CA 0.355 56.507 56.100 0.088 0.000 1.049 182 R CB 0.474 30.727 30.300 -0.078 0.000 0.956 182 R HN 0.685 nan 8.270 nan 0.000 0.422 183 Q N 3.450 123.291 119.800 0.068 0.000 2.309 183 Q HA 0.300 4.636 4.340 -0.007 0.000 0.270 183 Q C -1.267 174.773 176.000 0.066 0.000 1.023 183 Q CA -0.919 54.911 55.803 0.046 0.000 0.758 183 Q CB 2.677 31.427 28.738 0.020 0.000 1.247 183 Q HN 0.368 nan 8.270 nan 0.000 0.455 184 V N 2.183 122.128 119.914 0.051 0.000 2.407 184 V HA 0.117 4.233 4.120 -0.007 0.000 0.278 184 V C 0.520 176.638 176.094 0.040 0.000 1.037 184 V CA -0.676 61.664 62.300 0.068 0.000 0.900 184 V CB 1.330 33.185 31.823 0.054 0.000 0.983 184 V HN 0.715 nan 8.190 nan 0.000 0.459 185 E N 4.439 124.659 120.200 0.034 0.000 2.608 185 E HA -0.138 4.208 4.350 -0.007 0.000 0.259 185 E C 0.650 177.262 176.600 0.021 0.000 0.951 185 E CA 0.597 57.005 56.400 0.014 0.000 0.945 185 E CB 0.088 29.789 29.700 0.002 0.000 0.916 185 E HN 0.776 nan 8.360 nan 0.000 0.477 186 N N 1.452 120.163 118.700 0.018 0.000 2.936 186 N HA -0.171 4.565 4.740 -0.007 0.000 0.236 186 N C -1.253 174.287 175.510 0.050 0.000 0.930 186 N CA 1.389 54.457 53.050 0.030 0.000 0.966 186 N CB -0.989 37.513 38.487 0.025 0.000 1.090 186 N HN 0.246 nan 8.380 nan 0.000 0.592 187 S N -0.053 115.679 115.700 0.052 0.000 2.525 187 S HA 0.500 4.966 4.470 -0.007 0.000 0.290 187 S C -0.216 174.446 174.600 0.102 0.000 1.152 187 S CA -0.730 57.520 58.200 0.083 0.000 1.072 187 S CB 1.251 64.492 63.200 0.069 0.000 1.027 187 S HN 0.274 nan 8.310 nan 0.000 0.500 188 F N 3.763 123.724 119.950 0.018 0.000 2.578 188 F HA 0.333 4.856 4.527 -0.006 0.000 0.376 188 F C 0.718 176.529 175.800 0.019 0.000 1.085 188 F CA 0.200 58.213 58.000 0.022 0.000 1.260 188 F CB 0.227 39.243 39.000 0.026 0.000 1.095 188 F HN 0.556 nan 8.300 nan 0.000 0.573 189 T N 4.016 117.995 114.554 -0.959 0.000 2.903 189 T HA 0.348 4.694 4.350 -0.007 0.000 0.299 189 T C -0.909 173.045 174.700 -1.243 0.000 1.093 189 T CA -1.255 60.284 62.100 -0.936 0.000 1.002 189 T CB 1.537 70.170 68.868 -0.392 0.000 1.127 189 T HN 0.562 nan 8.240 nan 0.000 0.488 190 Q N 1.983 121.335 119.800 -0.746 0.000 2.274 190 Q HA 0.159 4.495 4.340 -0.007 0.000 0.280 190 Q C -1.787 174.076 176.000 -0.228 0.000 1.047 190 Q CA -1.306 54.297 55.803 -0.333 0.000 0.907 190 Q CB 0.965 29.612 28.738 -0.151 0.000 1.171 190 Q HN 0.527 nan 8.270 nan 0.000 0.381 191 P HA -0.027 nan 4.420 nan 0.000 0.230 191 P C 0.187 177.491 177.300 0.007 0.000 1.168 191 P CA 0.641 63.730 63.100 -0.018 0.000 0.793 191 P CB 0.500 32.271 31.700 0.119 0.000 0.851 192 N N 0.106 118.782 118.700 -0.040 0.000 2.546 192 N HA 0.307 5.043 4.740 -0.007 0.000 0.238 192 N C 0.742 176.215 175.510 -0.060 0.000 0.984 192 N CA -0.239 52.800 53.050 -0.018 0.000 0.935 192 N CB 1.025 39.462 38.487 -0.084 0.000 1.122 192 N HN -0.196 nan 8.380 nan 0.000 0.510 193 A N 3.538 126.340 122.820 -0.030 0.000 1.897 193 A HA 0.046 4.362 4.320 -0.007 0.000 0.215 193 A C 2.044 179.599 177.584 -0.048 0.000 1.181 193 A CA 1.507 53.511 52.037 -0.055 0.000 0.620 193 A CB -0.632 18.350 19.000 -0.029 0.000 0.821 193 A HN 0.663 nan 8.150 nan 0.000 0.443 194 A N -0.862 121.952 122.820 -0.011 0.000 1.908 194 A HA -0.193 4.123 4.320 -0.007 0.000 0.218 194 A C 2.168 179.736 177.584 -0.027 0.000 1.181 194 A CA 2.383 54.419 52.037 -0.002 0.000 0.627 194 A CB -0.468 18.548 19.000 0.025 0.000 0.818 194 A HN 0.513 nan 8.150 nan 0.000 0.445 195 M N 0.188 119.754 119.600 -0.057 0.000 2.200 195 M HA -0.040 4.436 4.480 -0.007 0.000 0.265 195 M C 1.713 177.907 176.300 -0.178 0.000 1.066 195 M CA 1.646 56.893 55.300 -0.089 0.000 1.127 195 M CB -0.908 31.619 32.600 -0.121 0.000 1.379 195 M HN 0.609 nan 8.290 nan 0.000 0.420 196 N N -0.083 118.507 118.700 -0.183 0.000 2.069 196 N HA -0.199 4.537 4.740 -0.007 0.000 0.191 196 N C 1.729 177.099 175.510 -0.233 0.000 1.031 196 N CA 1.785 54.688 53.050 -0.245 0.000 0.852 196 N CB -0.141 38.201 38.487 -0.242 0.000 1.018 196 N HN 0.392 nan 8.380 nan 0.000 0.423 197 I N 1.303 121.787 120.570 -0.143 0.000 2.194 197 I HA -0.303 3.863 4.170 -0.007 0.000 0.246 197 I C 2.435 178.502 176.117 -0.083 0.000 1.093 197 I CA 1.231 62.477 61.300 -0.090 0.000 1.355 197 I CB -0.219 37.764 38.000 -0.028 0.000 1.046 197 I HN 0.292 nan 8.210 nan 0.000 0.413 198 Q N -0.277 119.465 119.800 -0.096 0.000 2.230 198 Q HA -0.106 4.230 4.340 -0.007 0.000 0.202 198 Q C 2.265 178.138 176.000 -0.212 0.000 0.963 198 Q CA 1.204 56.938 55.803 -0.114 0.000 0.866 198 Q CB -0.095 28.585 28.738 -0.097 0.000 0.931 198 Q HN 0.599 nan 8.270 nan 0.000 0.452 199 M N -0.174 119.226 119.600 -0.333 0.000 2.200 199 M HA -0.122 4.354 4.480 -0.007 0.000 0.265 199 M C 1.811 178.164 176.300 0.087 0.000 1.066 199 M CA 0.820 55.897 55.300 -0.373 0.000 1.127 199 M CB -0.108 32.157 32.600 -0.558 0.000 1.379 199 M HN 0.139 nan 8.290 nan 0.000 0.420 200 L N 0.753 121.924 121.223 -0.087 0.000 1.994 200 L HA -0.170 4.166 4.340 -0.007 0.000 0.208 200 L C 2.239 179.162 176.870 0.088 0.000 1.071 200 L CA 1.939 56.740 54.840 -0.065 0.000 0.745 200 L CB -1.125 40.825 42.059 -0.181 0.000 0.892 200 L HN 0.316 nan 8.230 nan 0.000 0.431 201 E N -2.024 118.219 120.200 0.071 0.000 2.110 201 E HA -0.290 4.056 4.350 -0.007 0.000 0.193 201 E C 2.039 178.763 176.600 0.207 0.000 0.988 201 E CA 1.440 57.910 56.400 0.117 0.000 0.804 201 E CB -0.324 29.438 29.700 0.104 0.000 0.745 201 E HN 0.595 nan 8.360 nan 0.000 0.458 202 W N 1.440 122.763 121.300 0.037 0.000 2.381 202 W HA -0.113 4.543 4.660 -0.007 0.000 0.301 202 W C 2.350 178.976 176.519 0.179 0.000 1.205 202 W CA 1.796 59.213 57.345 0.120 0.000 1.285 202 W CB -0.236 29.291 29.460 0.112 0.000 1.133 202 W HN -0.001 nan 8.180 nan 0.000 0.521 203 A N 0.187 123.251 122.820 0.406 0.000 1.940 203 A HA -0.209 4.107 4.320 -0.007 0.000 0.219 203 A C 1.892 179.522 177.584 0.077 0.000 1.176 203 A CA 1.801 53.969 52.037 0.218 0.000 0.631 203 A CB -1.022 18.273 19.000 0.492 0.000 0.814 203 A HN 0.362 nan 8.150 nan 0.000 0.446 204 L N -0.129 121.154 121.223 0.100 0.000 2.093 204 L HA -0.095 4.241 4.340 -0.007 0.000 0.208 204 L C 1.891 178.758 176.870 -0.005 0.000 1.085 204 L CA 2.342 57.218 54.840 0.060 0.000 0.755 204 L CB -0.936 41.163 42.059 0.066 0.000 0.904 204 L HN 0.525 nan 8.230 nan 0.000 0.435 205 D N -1.803 118.576 120.400 -0.035 0.000 2.234 205 D HA -0.101 4.535 4.640 -0.007 0.000 0.205 205 D C 2.063 178.271 176.300 -0.154 0.000 0.962 205 D CA 0.527 54.485 54.000 -0.070 0.000 0.855 205 D CB 0.380 41.162 40.800 -0.031 0.000 0.951 205 D HN 0.105 nan 8.370 nan 0.000 0.500 206 V N -0.045 119.702 119.914 -0.277 0.000 3.129 206 V HA -0.010 4.106 4.120 -0.007 0.000 0.259 206 V C 1.694 177.700 176.094 -0.146 0.000 1.116 206 V CA 1.747 63.849 62.300 -0.328 0.000 1.127 206 V CB 0.011 31.421 31.823 -0.689 0.000 0.742 206 V HN 0.431 nan 8.190 nan 0.000 0.474 207 T N -2.900 111.604 114.554 -0.082 0.000 3.248 207 T HA 0.294 4.640 4.350 -0.007 0.000 0.271 207 T C 0.155 174.759 174.700 -0.160 0.000 1.005 207 T CA -0.394 61.685 62.100 -0.034 0.000 0.902 207 T CB 0.054 69.020 68.868 0.164 0.000 1.102 207 T HN 0.127 nan 8.240 nan 0.000 0.548 208 K N 1.537 121.864 120.400 -0.122 0.000 2.298 208 K HA 0.509 4.825 4.320 -0.007 0.000 0.280 208 K C 1.232 177.756 176.600 -0.127 0.000 1.032 208 K CA 0.875 57.087 56.287 -0.125 0.000 0.958 208 K CB 0.093 32.547 32.500 -0.076 0.000 0.978 208 K HN 0.370 nan 8.250 nan 0.000 0.472 209 G N 2.647 111.361 108.800 -0.144 0.000 2.295 209 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.287 209 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.287 209 G C -0.285 174.541 174.900 -0.123 0.000 1.055 209 G CA 0.583 45.615 45.100 -0.114 0.000 0.922 209 G HN 0.689 nan 8.290 nan 0.000 0.503 210 S N -0.728 114.841 115.700 -0.217 0.000 2.541 210 S HA 0.743 5.209 4.470 -0.007 0.000 0.283 210 S C 0.041 174.555 174.600 -0.144 0.000 1.196 210 S CA -0.952 57.139 58.200 -0.182 0.000 1.062 210 S CB 2.277 65.310 63.200 -0.277 0.000 1.009 210 S HN 0.270 nan 8.310 nan 0.000 0.502 211 K N 2.076 122.463 120.400 -0.020 0.000 2.248 211 K HA 0.602 4.918 4.320 -0.007 0.000 0.281 211 K C 0.972 177.632 176.600 0.100 0.000 1.054 211 K CA 0.363 56.663 56.287 0.022 0.000 0.903 211 K CB 0.639 33.158 32.500 0.032 0.000 1.077 211 K HN 1.148 nan 8.250 nan 0.000 0.474 212 G N 3.730 112.596 108.800 0.110 0.000 2.578 212 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.232 212 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.232 212 G C -1.169 173.913 174.900 0.303 0.000 1.176 212 G CA -0.456 44.746 45.100 0.170 0.000 0.968 212 G HN 0.543 nan 8.290 nan 0.000 0.583 213 D N -0.067 120.523 120.400 0.318 0.000 2.423 213 D HA 0.681 5.317 4.640 -0.007 0.000 0.235 213 D C -0.688 175.679 176.300 0.111 0.000 1.011 213 D CA -0.366 53.805 54.000 0.286 0.000 0.963 213 D CB 2.333 43.287 40.800 0.256 0.000 1.349 213 D HN 0.597 nan 8.370 nan 0.000 0.508 214 L N 0.690 121.797 121.223 -0.194 0.000 2.346 214 L HA 0.510 4.846 4.340 -0.007 0.000 0.274 214 L C -1.630 175.088 176.870 -0.253 0.000 1.007 214 L CA -0.629 53.907 54.840 -0.508 0.000 0.818 214 L CB 1.726 43.056 42.059 -1.214 0.000 1.284 214 L HN 0.261 nan 8.230 nan 0.000 0.424 215 L N 4.659 125.741 121.223 -0.235 0.000 2.325 215 L HA 0.553 4.889 4.340 -0.007 0.000 0.281 215 L C -1.006 175.703 176.870 -0.267 0.000 1.004 215 L CA -0.336 54.358 54.840 -0.244 0.000 0.823 215 L CB 1.651 43.585 42.059 -0.208 0.000 1.236 215 L HN 0.852 nan 8.230 nan 0.000 0.415 216 E N 5.321 125.365 120.200 -0.259 0.000 2.171 216 E HA 0.474 4.821 4.350 -0.007 0.000 0.271 216 E C -1.500 174.941 176.600 -0.265 0.000 0.916 216 E CA -0.689 55.613 56.400 -0.164 0.000 0.774 216 E CB 1.755 31.380 29.700 -0.125 0.000 1.128 216 E HN 0.620 nan 8.360 nan 0.000 0.403 217 L N 4.840 125.923 121.223 -0.233 0.000 2.295 217 L HA 0.356 4.692 4.340 -0.007 0.000 0.285 217 L C -0.832 175.939 176.870 -0.165 0.000 1.035 217 L CA -1.050 53.572 54.840 -0.363 0.000 0.806 217 L CB 0.548 42.388 42.059 -0.365 0.000 1.214 217 L HN 0.726 nan 8.230 nan 0.000 0.426 218 Y N 1.412 121.639 120.300 -0.122 0.000 2.945 218 Y HA -0.216 4.330 4.550 -0.007 0.000 0.161 218 Y C 1.156 177.047 175.900 -0.014 0.000 1.672 218 Y CA 0.448 58.502 58.100 -0.075 0.000 0.920 218 Y CB -1.448 36.958 38.460 -0.090 0.000 1.489 218 Y HN 0.832 nan 8.280 nan 0.000 0.354 219 C N -0.756 118.598 119.300 0.091 0.000 2.906 219 C HA 0.680 5.136 4.460 -0.007 0.000 0.274 219 C C 1.903 176.968 174.990 0.126 0.000 1.257 219 C CA 0.037 59.112 59.018 0.095 0.000 1.695 219 C CB -0.614 27.131 27.740 0.008 0.000 1.958 219 C HN 1.676 nan 8.230 nan 0.000 0.619 220 G N 3.304 112.188 108.800 0.140 0.000 2.611 220 G HA2 -0.426 3.530 3.960 -0.007 0.000 0.301 220 G HA3 -0.426 3.530 3.960 -0.007 0.000 0.301 220 G C 0.614 175.576 174.900 0.103 0.000 1.233 220 G CA 0.948 46.137 45.100 0.149 0.000 0.993 220 G HN 0.979 nan 8.290 nan 0.000 0.553 221 N N 2.582 121.342 118.700 0.099 0.000 2.515 221 N HA 0.341 5.077 4.740 -0.007 0.000 0.191 221 N C 1.643 177.226 175.510 0.123 0.000 1.182 221 N CA 1.594 54.700 53.050 0.093 0.000 0.879 221 N CB -0.031 38.509 38.487 0.088 0.000 0.984 221 N HN 2.405 nan 8.380 nan 0.000 0.453 222 G N 0.235 109.095 108.800 0.099 0.000 2.176 222 G HA2 -0.375 3.581 3.960 -0.007 0.000 0.232 222 G HA3 -0.375 3.581 3.960 -0.007 0.000 0.232 222 G C 0.688 175.658 174.900 0.116 0.000 0.986 222 G CA 0.248 45.409 45.100 0.101 0.000 0.643 222 G HN 0.516 nan 8.290 nan 0.000 0.522 223 N N -0.362 118.338 118.700 -0.001 0.000 2.035 223 N HA -0.301 4.435 4.740 -0.007 0.000 0.161 223 N C 1.886 177.262 175.510 -0.224 0.000 0.770 223 N CA 2.753 55.607 53.050 -0.328 0.000 0.860 223 N CB -0.334 37.919 38.487 -0.389 0.000 0.952 223 N HN 0.474 nan 8.380 nan 0.000 1.060 224 F N 0.637 120.472 119.950 -0.193 0.000 2.163 224 F HA -0.007 4.516 4.527 -0.007 0.000 0.297 224 F C 3.022 178.657 175.800 -0.275 0.000 1.094 224 F CA 0.790 58.596 58.000 -0.323 0.000 1.290 224 F CB -0.541 37.990 39.000 -0.782 0.000 1.017 224 F HN 0.069 nan 8.300 nan 0.000 0.483 225 S N 0.542 116.195 115.700 -0.079 0.000 2.359 225 S HA -0.178 4.288 4.470 -0.007 0.000 0.223 225 S C 2.164 176.756 174.600 -0.013 0.000 1.039 225 S CA 1.281 59.429 58.200 -0.087 0.000 1.042 225 S CB -0.583 62.569 63.200 -0.079 0.000 0.915 225 S HN 0.243 nan 8.310 nan 0.000 0.439 226 L N 0.801 122.045 121.223 0.035 0.000 2.083 226 L HA -0.143 4.193 4.340 -0.007 0.000 0.209 226 L C 2.742 179.633 176.870 0.035 0.000 1.083 226 L CA 1.243 56.102 54.840 0.031 0.000 0.752 226 L CB -0.822 41.251 42.059 0.024 0.000 0.899 226 L HN 0.328 nan 8.230 nan 0.000 0.433 227 A N 0.325 123.184 122.820 0.065 0.000 1.873 227 A HA -0.116 4.200 4.320 -0.007 0.000 0.215 227 A C 2.186 179.812 177.584 0.070 0.000 1.186 227 A CA 1.182 53.253 52.037 0.057 0.000 0.616 227 A CB -0.648 18.375 19.000 0.039 0.000 0.823 227 A HN 0.353 nan 8.150 nan 0.000 0.442 228 L N -0.417 120.857 121.223 0.085 0.000 2.465 228 L HA -0.089 4.247 4.340 -0.007 0.000 0.224 228 L C 2.822 179.843 176.870 0.252 0.000 1.145 228 L CA 0.474 55.419 54.840 0.176 0.000 0.834 228 L CB -0.387 41.767 42.059 0.158 0.000 0.944 228 L HN 0.443 nan 8.230 nan 0.000 0.451 229 A N 0.452 123.359 122.820 0.146 0.000 2.084 229 A HA -0.231 4.085 4.320 -0.007 0.000 0.221 229 A C 2.334 180.003 177.584 0.141 0.000 1.161 229 A CA 1.429 53.553 52.037 0.145 0.000 0.653 229 A CB -0.453 18.588 19.000 0.068 0.000 0.802 229 A HN 0.399 nan 8.150 nan 0.000 0.457 230 R N -0.741 119.819 120.500 0.101 0.000 2.148 230 R HA -0.069 4.267 4.340 -0.007 0.000 0.227 230 R C 0.742 177.048 176.300 0.010 0.000 1.103 230 R CA 1.371 57.499 56.100 0.047 0.000 0.983 230 R CB -0.172 30.146 30.300 0.029 0.000 0.874 230 R HN 0.463 nan 8.270 nan 0.000 0.451 231 N N -0.943 117.759 118.700 0.003 0.000 2.205 231 N HA 0.124 4.860 4.740 -0.007 0.000 0.201 231 N C -0.949 174.235 175.510 -0.543 0.000 1.128 231 N CA 0.365 53.255 53.050 -0.267 0.000 0.867 231 N CB 0.658 38.922 38.487 -0.372 0.000 0.996 231 N HN -0.047 nan 8.380 nan 0.000 0.503 232 F N -0.925 119.037 119.950 0.020 0.000 2.565 232 F HA 0.245 4.768 4.527 -0.007 0.000 0.313 232 F C 1.215 177.033 175.800 0.030 0.000 1.091 232 F CA -1.183 56.835 58.000 0.031 0.000 0.915 232 F CB 1.807 40.832 39.000 0.042 0.000 1.208 232 F HN -0.256 nan 8.300 nan 0.000 0.453 233 D N 0.939 121.465 120.400 0.210 0.000 2.117 233 D HA -0.010 4.626 4.640 -0.007 0.000 0.198 233 D C 0.247 176.619 176.300 0.120 0.000 0.982 233 D CA 1.744 55.812 54.000 0.113 0.000 0.828 233 D CB 0.381 41.227 40.800 0.076 0.000 0.967 233 D HN 0.465 nan 8.370 nan 0.000 0.464 234 R N -1.314 119.290 120.500 0.174 0.000 2.739 234 R HA 0.573 4.909 4.340 -0.007 0.000 0.271 234 R C -1.533 174.887 176.300 0.201 0.000 1.010 234 R CA -0.876 55.334 56.100 0.183 0.000 0.897 234 R CB 2.761 33.162 30.300 0.168 0.000 1.236 234 R HN -0.230 nan 8.270 nan 0.000 0.466 235 V N 2.473 122.478 119.914 0.153 0.000 2.540 235 V HA 0.462 4.578 4.120 -0.007 0.000 0.302 235 V C -1.126 174.968 176.094 -0.000 0.000 1.035 235 V CA -0.862 61.456 62.300 0.030 0.000 0.873 235 V CB 1.854 33.658 31.823 -0.032 0.000 0.992 235 V HN 0.413 nan 8.190 nan 0.000 0.428 236 L N 4.203 125.365 121.223 -0.101 0.000 2.316 236 L HA 0.839 5.175 4.340 -0.007 0.000 0.280 236 L C 0.129 176.850 176.870 -0.248 0.000 1.006 236 L CA -0.385 54.334 54.840 -0.201 0.000 0.836 236 L CB 1.285 43.164 42.059 -0.300 0.000 1.221 236 L HN 0.832 nan 8.230 nan 0.000 0.418 237 A N 2.332 125.017 122.820 -0.226 0.000 2.311 237 A HA 0.709 5.025 4.320 -0.007 0.000 0.306 237 A C -0.025 177.396 177.584 -0.271 0.000 1.189 237 A CA -0.399 51.496 52.037 -0.237 0.000 0.791 237 A CB 0.740 19.652 19.000 -0.147 0.000 1.172 237 A HN 0.654 nan 8.150 nan 0.000 0.481 238 T N -0.054 114.270 114.554 -0.384 0.000 2.845 238 T HA 0.665 5.011 4.350 -0.007 0.000 0.288 238 T C -0.493 174.030 174.700 -0.296 0.000 0.980 238 T CA -0.379 61.477 62.100 -0.407 0.000 1.071 238 T CB 1.413 69.894 68.868 -0.645 0.000 0.941 238 T HN 0.680 nan 8.240 nan 0.000 0.487 239 E N 1.833 121.925 120.200 -0.181 0.000 2.347 239 E HA 0.387 4.733 4.350 -0.007 0.000 0.285 239 E C 0.071 176.679 176.600 0.013 0.000 0.925 239 E CA -0.772 55.609 56.400 -0.031 0.000 0.779 239 E CB 1.158 30.866 29.700 0.014 0.000 1.233 239 E HN 0.667 nan 8.360 nan 0.000 0.414 240 I N 1.536 122.172 120.570 0.109 0.000 2.556 240 I HA 0.526 4.693 4.170 -0.007 0.000 0.251 240 I C 1.133 177.289 176.117 0.065 0.000 1.105 240 I CA 0.437 61.790 61.300 0.090 0.000 1.436 240 I CB -0.509 37.575 38.000 0.140 0.000 1.139 240 I HN 0.415 nan 8.210 nan 0.000 0.438 241 A N 1.631 124.494 122.820 0.073 0.000 2.553 241 A HA 0.400 4.716 4.320 -0.007 0.000 0.258 241 A C 1.636 179.245 177.584 0.042 0.000 1.069 241 A CA 0.645 52.713 52.037 0.051 0.000 0.767 241 A CB -0.337 18.695 19.000 0.053 0.000 0.997 241 A HN 0.563 nan 8.150 nan 0.000 0.512 242 K N 4.231 124.651 120.400 0.032 0.000 2.148 242 K HA -0.036 4.280 4.320 -0.007 0.000 0.204 242 K C -0.404 176.208 176.600 0.020 0.000 1.050 242 K CA 1.698 58.000 56.287 0.025 0.000 0.942 242 K CB -1.449 31.064 32.500 0.022 0.000 0.724 242 K HN 0.753 nan 8.250 nan 0.000 0.446 243 P HA 0.058 nan 4.420 nan 0.000 0.230 243 P C 1.219 178.530 177.300 0.018 0.000 1.168 243 P CA 0.812 63.922 63.100 0.016 0.000 0.793 243 P CB 0.541 32.255 31.700 0.025 0.000 0.851 244 S N -0.225 115.496 115.700 0.035 0.000 2.387 244 S HA -0.049 4.417 4.470 -0.007 0.000 0.226 244 S C 2.004 176.627 174.600 0.037 0.000 1.026 244 S CA 0.847 59.075 58.200 0.047 0.000 0.972 244 S CB -0.864 62.379 63.200 0.071 0.000 0.814 244 S HN -0.057 nan 8.310 nan 0.000 0.477 245 V N 1.928 121.859 119.914 0.028 0.000 2.358 245 V HA -0.167 3.949 4.120 -0.007 0.000 0.246 245 V C 2.605 178.706 176.094 0.013 0.000 1.047 245 V CA 1.680 63.990 62.300 0.017 0.000 1.035 245 V CB -1.141 30.689 31.823 0.011 0.000 0.658 245 V HN 0.517 nan 8.190 nan 0.000 0.452 246 A N 0.171 122.995 122.820 0.006 0.000 1.858 246 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 246 A C 2.460 180.043 177.584 -0.002 0.000 1.190 246 A CA 2.266 54.300 52.037 -0.006 0.000 0.617 246 A CB -0.979 18.004 19.000 -0.027 0.000 0.827 246 A HN 0.571 nan 8.150 nan 0.000 0.443 247 A N -0.184 122.628 122.820 -0.014 0.000 1.908 247 A HA 0.083 4.399 4.320 -0.007 0.000 0.218 247 A C 2.516 180.144 177.584 0.072 0.000 1.181 247 A CA 2.422 54.457 52.037 -0.003 0.000 0.627 247 A CB -1.089 17.909 19.000 -0.004 0.000 0.818 247 A HN 1.159 nan 8.150 nan 0.000 0.445 248 A N -1.422 121.432 122.820 0.056 0.000 1.933 248 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 248 A C 2.126 179.728 177.584 0.031 0.000 1.175 248 A CA 1.996 54.066 52.037 0.054 0.000 0.628 248 A CB -0.457 18.566 19.000 0.037 0.000 0.814 248 A HN 0.539 nan 8.150 nan 0.000 0.444 249 Q N -1.742 118.075 119.800 0.028 0.000 2.046 249 Q HA -0.156 4.180 4.340 -0.007 0.000 0.200 249 Q C 1.885 177.887 176.000 0.002 0.000 0.975 249 Q CA 1.999 57.808 55.803 0.009 0.000 0.836 249 Q CB -0.513 28.234 28.738 0.014 0.000 0.896 249 Q HN 0.797 nan 8.270 nan 0.000 0.428 250 Y N 0.609 120.860 120.300 -0.082 0.000 2.207 250 Y HA -0.247 4.299 4.550 -0.006 0.000 0.287 250 Y C 1.502 177.334 175.900 -0.113 0.000 1.156 250 Y CA 1.636 59.672 58.100 -0.106 0.000 1.182 250 Y CB -0.105 38.268 38.460 -0.146 0.000 0.979 250 Y HN 0.202 nan 8.280 nan 0.000 0.521 251 N N 0.526 119.210 118.700 -0.027 0.000 2.309 251 N HA -0.135 4.601 4.740 -0.007 0.000 0.182 251 N C 1.802 177.173 175.510 -0.233 0.000 1.018 251 N CA 1.603 54.581 53.050 -0.122 0.000 0.876 251 N CB -0.226 38.270 38.487 0.016 0.000 0.972 251 N HN 0.483 nan 8.380 nan 0.000 0.434 252 I N 0.905 121.368 120.570 -0.178 0.000 2.162 252 I HA -0.190 3.977 4.170 -0.007 0.000 0.238 252 I C 2.368 178.349 176.117 -0.227 0.000 1.076 252 I CA 0.800 62.005 61.300 -0.159 0.000 1.353 252 I CB -0.472 37.474 38.000 -0.090 0.000 1.063 252 I HN 0.016 nan 8.210 nan 0.000 0.408 253 A N 1.194 123.860 122.820 -0.258 0.000 1.870 253 A HA -0.344 3.972 4.320 -0.007 0.000 0.219 253 A C 2.479 179.760 177.584 -0.505 0.000 1.224 253 A CA 2.734 54.582 52.037 -0.314 0.000 0.650 253 A CB -1.278 17.531 19.000 -0.318 0.000 0.836 253 A HN 0.483 nan 8.150 nan 0.000 0.454 254 A N -1.167 121.250 122.820 -0.671 0.000 2.131 254 A HA -0.134 4.182 4.320 -0.007 0.000 0.220 254 A C 1.708 178.932 177.584 -0.599 0.000 1.158 254 A CA 1.588 53.217 52.037 -0.680 0.000 0.665 254 A CB -0.464 18.082 19.000 -0.756 0.000 0.795 254 A HN 0.613 nan 8.150 nan 0.000 0.460 255 N N -0.999 117.404 118.700 -0.494 0.000 2.205 255 N HA 0.020 4.757 4.740 -0.007 0.000 0.201 255 N C -0.697 174.679 175.510 -0.223 0.000 1.128 255 N CA 0.076 52.922 53.050 -0.339 0.000 0.867 255 N CB 0.096 38.425 38.487 -0.263 0.000 0.996 255 N HN 0.509 nan 8.380 nan 0.000 0.503 256 H N -0.082 118.916 119.070 -0.121 0.000 2.692 256 H HA -0.146 4.406 4.556 -0.007 0.000 0.316 256 H C -0.029 175.259 175.328 -0.067 0.000 1.176 256 H CA 0.636 56.633 56.048 -0.086 0.000 1.142 256 H CB -2.049 27.672 29.762 -0.068 0.000 1.475 256 H HN 0.320 nan 8.280 nan 0.000 0.423 257 I N 0.939 121.499 120.570 -0.017 0.000 2.385 257 I HA 0.068 4.234 4.170 -0.007 0.000 0.294 257 I C 1.000 177.118 176.117 0.001 0.000 0.988 257 I CA -0.119 61.175 61.300 -0.010 0.000 1.265 257 I CB 1.314 39.292 38.000 -0.036 0.000 1.388 257 I HN -0.002 nan 8.210 nan 0.000 0.480 258 D N 2.673 123.083 120.400 0.016 0.000 2.454 258 D HA -0.037 4.599 4.640 -0.007 0.000 0.219 258 D C 0.965 177.284 176.300 0.032 0.000 1.081 258 D CA 0.488 54.500 54.000 0.021 0.000 0.867 258 D CB 0.156 40.968 40.800 0.021 0.000 1.054 258 D HN 0.568 nan 8.370 nan 0.000 0.500 259 N N 1.010 119.734 118.700 0.039 0.000 2.251 259 N HA 0.009 4.745 4.740 -0.007 0.000 0.217 259 N C -0.255 175.303 175.510 0.080 0.000 1.124 259 N CA -0.172 52.916 53.050 0.063 0.000 0.843 259 N CB 1.012 39.539 38.487 0.067 0.000 1.024 259 N HN -0.021 nan 8.380 nan 0.000 0.501 260 V N 0.446 120.393 119.914 0.055 0.000 2.531 260 V HA 0.450 4.566 4.120 -0.007 0.000 0.301 260 V C -1.525 174.586 176.094 0.028 0.000 1.034 260 V CA -0.597 61.726 62.300 0.038 0.000 0.865 260 V CB 2.144 33.971 31.823 0.006 0.000 0.995 260 V HN 0.149 nan 8.190 nan 0.000 0.424 261 Q N 5.799 125.612 119.800 0.022 0.000 2.322 261 Q HA 0.560 4.896 4.340 -0.007 0.000 0.265 261 Q C -1.086 174.885 176.000 -0.049 0.000 0.985 261 Q CA -0.520 55.284 55.803 0.000 0.000 0.849 261 Q CB 1.596 30.346 28.738 0.021 0.000 1.274 261 Q HN 0.733 nan 8.270 nan 0.000 0.449 262 I N 5.503 126.047 120.570 -0.043 0.000 2.342 262 I HA 0.343 4.509 4.170 -0.007 0.000 0.291 262 I C -0.096 175.982 176.117 -0.065 0.000 1.010 262 I CA -0.408 60.855 61.300 -0.062 0.000 1.308 262 I CB 0.786 38.762 38.000 -0.041 0.000 1.400 262 I HN 0.694 nan 8.210 nan 0.000 0.488 263 I N 6.583 127.094 120.570 -0.100 0.000 2.406 263 I HA 0.321 4.487 4.170 -0.007 0.000 0.290 263 I C 0.389 176.444 176.117 -0.103 0.000 0.999 263 I CA -0.723 60.520 61.300 -0.094 0.000 1.124 263 I CB 1.305 39.241 38.000 -0.108 0.000 1.289 263 I HN 0.383 nan 8.210 nan 0.000 0.441 264 R N 6.953 127.411 120.500 -0.070 0.000 3.268 264 R HA 0.475 4.811 4.340 -0.007 0.000 0.217 264 R C -0.689 175.568 176.300 -0.073 0.000 1.568 264 R CA 0.009 56.076 56.100 -0.055 0.000 1.322 264 R CB 0.057 30.344 30.300 -0.022 0.000 1.280 264 R HN 0.536 nan 8.270 nan 0.000 0.667 265 M N 0.678 120.213 119.600 -0.108 0.000 2.413 265 M HA 0.399 4.875 4.480 -0.007 0.000 0.287 265 M C -1.222 174.997 176.300 -0.136 0.000 1.186 265 M CA -0.384 54.842 55.300 -0.124 0.000 0.927 265 M CB 2.344 34.854 32.600 -0.151 0.000 1.715 265 M HN 0.499 nan 8.290 nan 0.000 0.478 266 A N 1.742 124.535 122.820 -0.046 0.000 2.313 266 A HA 0.717 5.033 4.320 -0.007 0.000 0.261 266 A C 0.996 178.550 177.584 -0.051 0.000 1.090 266 A CA 0.267 52.319 52.037 0.024 0.000 0.807 266 A CB 0.340 19.421 19.000 0.135 0.000 1.055 266 A HN 1.123 nan 8.150 nan 0.000 0.492 267 A N -0.340 122.461 122.820 -0.031 0.000 1.908 267 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 267 A C 1.916 179.549 177.584 0.083 0.000 1.181 267 A CA 2.107 54.118 52.037 -0.043 0.000 0.627 267 A CB -0.647 18.387 19.000 0.056 0.000 0.818 267 A HN 0.969 nan 8.150 nan 0.000 0.445 268 E N 0.099 120.359 120.200 0.099 0.000 2.047 268 E HA -0.210 4.136 4.350 -0.007 0.000 0.191 268 E C 1.737 178.405 176.600 0.114 0.000 0.987 268 E CA 1.295 57.755 56.400 0.101 0.000 0.799 268 E CB -0.133 29.623 29.700 0.092 0.000 0.752 268 E HN 0.878 nan 8.360 nan 0.000 0.449 269 E N -0.891 119.375 120.200 0.111 0.000 2.476 269 E HA -0.045 4.301 4.350 -0.007 0.000 0.191 269 E C 1.343 177.934 176.600 -0.014 0.000 1.064 269 E CA -0.150 56.335 56.400 0.141 0.000 0.866 269 E CB -0.073 29.745 29.700 0.197 0.000 0.952 269 E HN 0.287 nan 8.360 nan 0.000 0.492 270 F N 0.982 120.855 119.950 -0.129 0.000 2.315 270 F HA 0.032 4.555 4.527 -0.006 0.000 0.284 270 F C 2.417 178.188 175.800 -0.048 0.000 1.049 270 F CA 1.239 59.140 58.000 -0.166 0.000 1.323 270 F CB -0.099 38.787 39.000 -0.191 0.000 1.113 270 F HN 0.027 nan 8.300 nan 0.000 0.544 271 T N -0.065 114.569 114.554 0.133 0.000 2.822 271 T HA -0.244 4.102 4.350 -0.007 0.000 0.270 271 T C 1.808 176.503 174.700 -0.008 0.000 1.064 271 T CA 2.129 64.264 62.100 0.058 0.000 1.131 271 T CB -0.321 68.620 68.868 0.120 0.000 0.858 271 T HN 0.497 nan 8.240 nan 0.000 0.483 272 Q N -0.063 119.761 119.800 0.041 0.000 2.084 272 Q HA 0.004 4.340 4.340 -0.007 0.000 0.202 272 Q C 2.768 178.799 176.000 0.052 0.000 0.978 272 Q CA 1.515 57.365 55.803 0.079 0.000 0.844 272 Q CB -0.373 28.474 28.738 0.182 0.000 0.898 272 Q HN 0.681 nan 8.270 nan 0.000 0.426 273 A N 0.636 123.473 122.820 0.028 0.000 1.940 273 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 273 A C 1.915 179.392 177.584 -0.179 0.000 1.176 273 A CA 1.239 53.246 52.037 -0.049 0.000 0.631 273 A CB -0.419 18.450 19.000 -0.217 0.000 0.814 273 A HN 0.263 nan 8.150 nan 0.000 0.446 274 M N 0.220 119.648 119.600 -0.285 0.000 2.938 274 M HA -0.083 4.393 4.480 -0.007 0.000 0.282 274 M C 0.539 176.787 176.300 -0.087 0.000 1.122 274 M CA 1.231 56.414 55.300 -0.196 0.000 1.069 274 M CB -0.844 31.665 32.600 -0.153 0.000 1.140 274 M HN 0.602 nan 8.290 nan 0.000 0.549 275 N N 0.782 119.449 118.700 -0.054 0.000 2.458 275 N HA 0.472 5.208 4.740 -0.007 0.000 0.270 275 N C -0.051 175.450 175.510 -0.016 0.000 1.102 275 N CA 0.256 53.289 53.050 -0.028 0.000 0.967 275 N CB 0.839 39.316 38.487 -0.017 0.000 1.078 275 N HN 0.699 nan 8.380 nan 0.000 0.471 276 G N -0.849 107.942 108.800 -0.015 0.000 2.760 276 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.246 276 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.246 276 G C -1.042 173.848 174.900 -0.016 0.000 1.359 276 G CA -0.210 44.883 45.100 -0.012 0.000 0.861 276 G HN 0.927 nan 8.290 nan 0.000 0.541 277 V N 0.096 119.998 119.914 -0.020 0.000 3.158 277 V HA 1.040 5.156 4.120 -0.007 0.000 0.311 277 V C 0.011 176.074 176.094 -0.051 0.000 1.181 277 V CA 0.019 62.304 62.300 -0.023 0.000 1.054 277 V CB 2.216 34.023 31.823 -0.027 0.000 1.085 277 V HN 1.660 nan 8.190 nan 0.000 0.446 278 R N 2.144 122.590 120.500 -0.090 0.000 3.321 278 R HA 0.238 4.574 4.340 -0.007 0.000 0.285 278 R C -1.694 174.424 176.300 -0.304 0.000 1.149 278 R CA -0.511 55.430 56.100 -0.264 0.000 1.191 278 R CB 0.920 30.967 30.300 -0.422 0.000 1.276 278 R HN 0.715 nan 8.270 nan 0.000 0.429 279 E N 4.866 124.929 120.200 -0.230 0.000 1.985 279 E HA 0.095 4.441 4.350 -0.007 0.000 0.268 279 E C -1.299 175.200 176.600 -0.168 0.000 1.219 279 E CA 0.085 56.411 56.400 -0.124 0.000 0.942 279 E CB -0.027 29.630 29.700 -0.072 0.000 1.045 279 E HN 0.334 nan 8.360 nan 0.000 0.413 280 F N 4.795 124.736 119.950 -0.015 0.000 2.472 280 F HA 0.054 4.577 4.527 -0.007 0.000 0.364 280 F C 1.781 177.581 175.800 0.001 0.000 1.090 280 F CA -0.360 57.636 58.000 -0.007 0.000 1.188 280 F CB 0.597 39.592 39.000 -0.009 0.000 1.105 280 F HN 0.519 nan 8.300 nan 0.000 0.536 281 N N 4.499 123.307 118.700 0.180 0.000 2.089 281 N HA -0.329 4.407 4.740 -0.007 0.000 0.198 281 N C 1.618 177.204 175.510 0.127 0.000 1.017 281 N CA 2.313 55.438 53.050 0.125 0.000 0.880 281 N CB -0.619 37.932 38.487 0.107 0.000 1.042 281 N HN 0.700 nan 8.380 nan 0.000 0.446 282 R N 0.266 120.863 120.500 0.161 0.000 2.156 282 R HA 0.223 4.559 4.340 -0.007 0.000 0.207 282 R C 2.342 178.681 176.300 0.064 0.000 1.040 282 R CA 0.195 56.347 56.100 0.087 0.000 1.013 282 R CB -0.567 29.766 30.300 0.055 0.000 0.931 282 R HN 0.172 nan 8.270 nan 0.000 0.465 283 L N 1.599 122.874 121.223 0.086 0.000 2.362 283 L HA -0.064 4.272 4.340 -0.007 0.000 0.219 283 L C 2.806 179.719 176.870 0.072 0.000 1.134 283 L CA 0.892 55.767 54.840 0.058 0.000 0.807 283 L CB -0.448 41.647 42.059 0.060 0.000 0.927 283 L HN 0.391 nan 8.230 nan 0.000 0.447 284 Q N 0.463 120.315 119.800 0.087 0.000 2.224 284 Q HA -0.277 4.059 4.340 -0.007 0.000 0.213 284 Q C 1.997 178.032 176.000 0.058 0.000 0.998 284 Q CA 2.106 57.950 55.803 0.069 0.000 0.895 284 Q CB -0.292 28.482 28.738 0.060 0.000 0.926 284 Q HN 0.604 nan 8.270 nan 0.000 0.417 285 G N 0.648 109.481 108.800 0.054 0.000 2.448 285 G HA2 -0.074 3.883 3.960 -0.007 0.000 0.219 285 G HA3 -0.074 3.883 3.960 -0.007 0.000 0.219 285 G C 0.782 175.722 174.900 0.067 0.000 1.127 285 G CA 1.029 46.160 45.100 0.052 0.000 0.766 285 G HN 0.498 nan 8.290 nan 0.000 0.552 286 I N -3.450 117.167 120.570 0.078 0.000 2.828 286 I HA 0.691 4.857 4.170 -0.007 0.000 0.302 286 I C -2.044 174.146 176.117 0.121 0.000 1.101 286 I CA -1.914 59.459 61.300 0.121 0.000 1.031 286 I CB 2.625 40.709 38.000 0.139 0.000 1.231 286 I HN -0.215 nan 8.210 nan 0.000 0.427 287 D N 4.130 124.635 120.400 0.174 0.000 2.392 287 D HA 0.412 5.048 4.640 -0.007 0.000 0.228 287 D C 0.706 177.143 176.300 0.227 0.000 1.074 287 D CA -0.346 53.742 54.000 0.148 0.000 0.838 287 D CB 1.207 42.070 40.800 0.105 0.000 1.067 287 D HN 0.693 nan 8.370 nan 0.000 0.511 288 L N 2.997 124.295 121.223 0.125 0.000 2.141 288 L HA -0.094 4.242 4.340 -0.007 0.000 0.209 288 L C 2.073 179.031 176.870 0.146 0.000 1.094 288 L CA 0.691 55.593 54.840 0.104 0.000 0.763 288 L CB -0.283 41.746 42.059 -0.051 0.000 0.908 288 L HN 0.352 nan 8.230 nan 0.000 0.437 289 K N -0.289 120.168 120.400 0.095 0.000 2.211 289 K HA -0.094 4.222 4.320 -0.007 0.000 0.203 289 K C 2.278 178.930 176.600 0.087 0.000 1.050 289 K CA 1.036 57.365 56.287 0.071 0.000 0.945 289 K CB -0.249 32.273 32.500 0.038 0.000 0.732 289 K HN 0.141 nan 8.250 nan 0.000 0.451 290 S N -0.184 115.582 115.700 0.110 0.000 2.447 290 S HA -0.076 4.390 4.470 -0.007 0.000 0.233 290 S C 0.350 174.949 174.600 -0.003 0.000 1.006 290 S CA 0.439 58.665 58.200 0.043 0.000 0.957 290 S CB -0.040 63.171 63.200 0.018 0.000 0.773 290 S HN 0.135 nan 8.310 nan 0.000 0.507 291 Y N 1.560 121.884 120.300 0.040 0.000 2.307 291 Y HA 0.515 5.061 4.550 -0.007 0.000 0.324 291 Y C 0.651 176.588 175.900 0.062 0.000 1.238 291 Y CA -0.369 57.766 58.100 0.057 0.000 1.280 291 Y CB 0.845 39.350 38.460 0.075 0.000 1.248 291 Y HN 0.129 nan 8.280 nan 0.000 0.508 292 Q N 2.194 122.127 119.800 0.221 0.000 2.771 292 Q HA 0.324 4.660 4.340 -0.007 0.000 0.247 292 Q C -1.632 174.484 176.000 0.194 0.000 0.986 292 Q CA -0.299 55.602 55.803 0.163 0.000 0.713 292 Q CB 1.104 29.903 28.738 0.102 0.000 1.241 292 Q HN 0.639 nan 8.270 nan 0.000 0.488 293 C N 2.017 121.449 119.300 0.221 0.000 2.203 293 C HA 0.229 4.685 4.460 -0.007 0.000 0.325 293 C C 1.396 176.573 174.990 0.312 0.000 1.156 293 C CA -0.435 58.742 59.018 0.266 0.000 1.597 293 C CB -0.245 27.688 27.740 0.323 0.000 2.148 293 C HN 0.778 nan 8.230 nan 0.000 0.472 294 E N 0.550 120.912 120.200 0.270 0.000 2.452 294 E HA 0.015 4.361 4.350 -0.007 0.000 0.197 294 E C 0.188 176.979 176.600 0.318 0.000 1.022 294 E CA 0.501 57.062 56.400 0.268 0.000 0.890 294 E CB 0.460 30.276 29.700 0.193 0.000 0.918 294 E HN 0.610 nan 8.360 nan 0.000 0.496 295 T N 1.261 115.975 114.554 0.266 0.000 2.812 295 T HA 0.428 4.774 4.350 -0.007 0.000 0.282 295 T C -0.601 174.069 174.700 -0.049 0.000 0.990 295 T CA -0.435 61.756 62.100 0.151 0.000 0.960 295 T CB 1.722 70.710 68.868 0.201 0.000 0.948 295 T HN 0.011 nan 8.240 nan 0.000 0.438 296 I N 3.502 123.955 120.570 -0.194 0.000 2.441 296 I HA 0.640 4.806 4.170 -0.007 0.000 0.295 296 I C -1.315 174.677 176.117 -0.209 0.000 0.994 296 I CA -1.238 59.818 61.300 -0.405 0.000 1.144 296 I CB 1.154 38.614 38.000 -0.899 0.000 1.314 296 I HN 0.599 nan 8.210 nan 0.000 0.445 297 F N 7.509 127.268 119.950 -0.318 0.000 2.443 297 F HA 0.673 5.196 4.527 -0.007 0.000 0.335 297 F C -1.226 174.400 175.800 -0.289 0.000 1.104 297 F CA -0.354 57.489 58.000 -0.262 0.000 1.013 297 F CB 1.510 40.369 39.000 -0.236 0.000 1.136 297 F HN 0.117 nan 8.300 nan 0.000 0.470 298 V N 4.691 124.035 119.914 -0.949 0.000 2.733 298 V HA 0.292 4.408 4.120 -0.007 0.000 0.306 298 V C -1.638 173.956 176.094 -0.833 0.000 1.084 298 V CA -0.579 61.293 62.300 -0.714 0.000 0.905 298 V CB 2.082 33.511 31.823 -0.657 0.000 1.010 298 V HN 0.728 nan 8.190 nan 0.000 0.424 299 D N 6.089 126.229 120.400 -0.432 0.000 2.621 299 D HA 0.425 5.061 4.640 -0.007 0.000 0.274 299 D C -2.293 173.920 176.300 -0.145 0.000 1.215 299 D CA -0.945 52.908 54.000 -0.246 0.000 0.810 299 D CB 1.437 42.195 40.800 -0.069 0.000 1.248 299 D HN 0.363 nan 8.370 nan 0.000 0.517 300 P HA 0.389 nan 4.420 nan 0.000 0.277 300 P C -2.457 174.765 177.300 -0.130 0.000 1.271 300 P CA -1.108 61.897 63.100 -0.157 0.000 0.795 300 P CB 0.135 31.735 31.700 -0.166 0.000 1.101 301 P HA 0.239 nan 4.420 nan 0.000 0.277 301 P C 1.020 178.286 177.300 -0.056 0.000 1.276 301 P CA -0.301 62.714 63.100 -0.141 0.000 0.788 301 P CB 0.696 32.298 31.700 -0.164 0.000 1.114 302 R N -0.004 120.477 120.500 -0.033 0.000 2.153 302 R HA -0.163 4.173 4.340 -0.007 0.000 0.252 302 R C 2.315 178.620 176.300 0.009 0.000 1.158 302 R CA 2.370 58.475 56.100 0.008 0.000 0.975 302 R CB -0.938 29.368 30.300 0.010 0.000 0.871 302 R HN 0.627 nan 8.270 nan 0.000 0.450 303 S N -0.618 115.073 115.700 -0.015 0.000 2.402 303 S HA 0.056 4.522 4.470 -0.007 0.000 0.229 303 S C 1.263 175.865 174.600 0.003 0.000 1.021 303 S CA 0.397 58.590 58.200 -0.012 0.000 0.974 303 S CB -0.189 62.992 63.200 -0.032 0.000 0.800 303 S HN 0.669 nan 8.310 nan 0.000 0.484 304 G N 1.161 109.965 108.800 0.006 0.000 2.545 304 G HA2 -0.139 3.817 3.960 -0.007 0.000 0.216 304 G HA3 -0.139 3.817 3.960 -0.007 0.000 0.216 304 G C -0.723 174.162 174.900 -0.025 0.000 1.314 304 G CA -0.477 44.649 45.100 0.045 0.000 0.906 304 G HN 0.543 nan 8.290 nan 0.000 0.563 305 L N 2.055 123.263 121.223 -0.024 0.000 2.331 305 L HA 0.370 4.706 4.340 -0.007 0.000 0.278 305 L C 0.781 177.633 176.870 -0.030 0.000 1.106 305 L CA -0.603 54.191 54.840 -0.076 0.000 0.824 305 L CB 0.645 42.631 42.059 -0.122 0.000 1.142 305 L HN 0.834 nan 8.230 nan 0.000 0.443 306 D N 1.114 121.494 120.400 -0.033 0.000 2.371 306 D HA 0.020 4.656 4.640 -0.007 0.000 0.242 306 D C 0.999 177.296 176.300 -0.005 0.000 1.218 306 D CA -0.475 53.517 54.000 -0.015 0.000 0.945 306 D CB 0.641 41.432 40.800 -0.014 0.000 1.137 306 D HN 0.499 nan 8.370 nan 0.000 0.464 307 S N -0.404 115.298 115.700 0.004 0.000 2.402 307 S HA -0.171 4.295 4.470 -0.007 0.000 0.229 307 S C 1.471 176.080 174.600 0.016 0.000 1.021 307 S CA 0.624 58.831 58.200 0.011 0.000 0.974 307 S CB -0.392 62.816 63.200 0.014 0.000 0.800 307 S HN 0.567 nan 8.310 nan 0.000 0.484 308 E N 1.344 121.554 120.200 0.017 0.000 2.028 308 E HA -0.093 4.253 4.350 -0.007 0.000 0.191 308 E C 2.121 178.738 176.600 0.028 0.000 0.988 308 E CA 1.596 58.012 56.400 0.027 0.000 0.799 308 E CB -0.469 29.250 29.700 0.032 0.000 0.755 308 E HN 0.521 nan 8.360 nan 0.000 0.447 309 T N 1.119 115.682 114.554 0.015 0.000 2.833 309 T HA -0.160 4.186 4.350 -0.007 0.000 0.269 309 T C 1.741 176.431 174.700 -0.018 0.000 1.054 309 T CA 1.161 63.260 62.100 -0.003 0.000 1.135 309 T CB -0.142 68.710 68.868 -0.028 0.000 0.869 309 T HN 0.228 nan 8.240 nan 0.000 0.466 310 E N 1.057 121.250 120.200 -0.012 0.000 2.038 310 E HA -0.173 4.173 4.350 -0.007 0.000 0.195 310 E C 2.259 178.869 176.600 0.015 0.000 1.000 310 E CA 1.177 57.572 56.400 -0.009 0.000 0.803 310 E CB 0.017 29.720 29.700 0.006 0.000 0.750 310 E HN 0.419 nan 8.360 nan 0.000 0.448 311 K N 0.096 120.516 120.400 0.032 0.000 2.103 311 K HA -0.169 4.147 4.320 -0.007 0.000 0.207 311 K C 2.247 178.893 176.600 0.076 0.000 1.048 311 K CA 1.253 57.572 56.287 0.053 0.000 0.930 311 K CB -0.217 32.312 32.500 0.047 0.000 0.716 311 K HN 0.268 nan 8.250 nan 0.000 0.444 312 M N 1.397 121.043 119.600 0.076 0.000 2.117 312 M HA -0.143 4.333 4.480 -0.007 0.000 0.262 312 M C 2.195 178.619 176.300 0.208 0.000 1.065 312 M CA 1.764 57.139 55.300 0.126 0.000 1.114 312 M CB -0.167 32.494 32.600 0.102 0.000 1.361 312 M HN 0.081 nan 8.290 nan 0.000 0.408 313 V N -1.949 118.029 119.914 0.106 0.000 2.719 313 V HA -0.166 3.950 4.120 -0.007 0.000 0.252 313 V C 1.818 178.025 176.094 0.187 0.000 1.065 313 V CA 1.187 63.538 62.300 0.085 0.000 1.086 313 V CB -1.254 30.493 31.823 -0.126 0.000 0.700 313 V HN 0.492 nan 8.190 nan 0.000 0.467 314 Q N 0.756 120.638 119.800 0.137 0.000 2.297 314 Q HA -0.094 4.242 4.340 -0.007 0.000 0.208 314 Q C 2.410 178.572 176.000 0.270 0.000 0.981 314 Q CA 1.561 57.493 55.803 0.214 0.000 0.876 314 Q CB -0.421 28.417 28.738 0.166 0.000 0.921 314 Q HN 0.809 nan 8.270 nan 0.000 0.446 315 A N 0.113 123.063 122.820 0.217 0.000 1.978 315 A HA -0.152 4.164 4.320 -0.007 0.000 0.220 315 A C 0.335 177.911 177.584 -0.013 0.000 1.170 315 A CA 1.009 53.077 52.037 0.052 0.000 0.636 315 A CB -0.326 18.622 19.000 -0.087 0.000 0.810 315 A HN 0.296 nan 8.150 nan 0.000 0.448 316 Y N -1.379 118.998 120.300 0.129 0.000 2.320 316 Y HA 0.334 4.880 4.550 -0.006 0.000 0.324 316 Y C -1.388 174.650 175.900 0.229 0.000 1.190 316 Y CA -2.202 55.978 58.100 0.134 0.000 1.215 316 Y CB 0.780 39.291 38.460 0.086 0.000 1.221 316 Y HN 0.017 nan 8.280 nan 0.000 0.486 317 P HA -0.076 nan 4.420 nan 0.000 0.217 317 P C -0.458 177.019 177.300 0.295 0.000 1.150 317 P CA 1.433 64.670 63.100 0.228 0.000 0.832 317 P CB 0.401 32.189 31.700 0.146 0.000 0.787 318 R N -0.115 120.555 120.500 0.284 0.000 2.476 318 R HA 0.521 4.857 4.340 -0.007 0.000 0.305 318 R C -0.608 175.770 176.300 0.130 0.000 0.965 318 R CA -0.589 55.640 56.100 0.214 0.000 0.867 318 R CB 1.779 32.190 30.300 0.185 0.000 1.176 318 R HN 0.019 nan 8.270 nan 0.000 0.447 319 I N 3.988 124.587 120.570 0.048 0.000 2.339 319 I HA 0.268 4.434 4.170 -0.007 0.000 0.290 319 I C -0.731 175.379 176.117 -0.012 0.000 0.994 319 I CA -1.003 60.262 61.300 -0.059 0.000 1.191 319 I CB 1.567 39.464 38.000 -0.172 0.000 1.343 319 I HN 0.245 nan 8.210 nan 0.000 0.458 320 L N 8.185 129.381 121.223 -0.046 0.000 2.276 320 L HA 0.413 4.749 4.340 -0.007 0.000 0.286 320 L C -1.323 175.382 176.870 -0.276 0.000 1.024 320 L CA -0.377 54.447 54.840 -0.027 0.000 0.826 320 L CB 0.648 42.788 42.059 0.134 0.000 1.211 320 L HN 0.379 nan 8.230 nan 0.000 0.422 321 Y N 6.205 126.345 120.300 -0.268 0.000 2.338 321 Y HA 0.553 5.099 4.550 -0.007 0.000 0.328 321 Y C -0.774 174.986 175.900 -0.233 0.000 0.965 321 Y CA -1.574 56.324 58.100 -0.337 0.000 1.208 321 Y CB 1.024 39.359 38.460 -0.209 0.000 1.132 321 Y HN 0.452 nan 8.280 nan 0.000 0.469 322 I N 4.674 125.253 120.570 0.016 0.000 2.377 322 I HA 0.339 4.505 4.170 -0.007 0.000 0.293 322 I C -0.135 176.089 176.117 0.178 0.000 0.987 322 I CA -0.583 60.747 61.300 0.051 0.000 1.185 322 I CB 1.741 39.680 38.000 -0.101 0.000 1.341 322 I HN 0.507 nan 8.210 nan 0.000 0.455 323 S N 4.456 120.232 115.700 0.127 0.000 2.536 323 S HA 0.367 4.833 4.470 -0.007 0.000 0.298 323 S C 0.160 174.854 174.600 0.158 0.000 1.083 323 S CA -0.742 57.538 58.200 0.133 0.000 0.995 323 S CB 1.293 64.468 63.200 -0.042 0.000 1.058 323 S HN 0.801 nan 8.310 nan 0.000 0.488 324 C N 2.787 122.194 119.300 0.179 0.000 2.760 324 C HA 0.633 5.089 4.460 -0.007 0.000 0.293 324 C C 0.040 175.155 174.990 0.208 0.000 1.383 324 C CA -0.754 58.422 59.018 0.265 0.000 1.771 324 C CB -2.003 25.922 27.740 0.308 0.000 2.353 324 C HN 0.667 nan 8.230 nan 0.000 0.578 325 N N 0.927 119.708 118.700 0.135 0.000 3.049 325 N HA 0.266 5.002 4.740 -0.007 0.000 0.241 325 N C -2.602 172.930 175.510 0.036 0.000 1.323 325 N CA -0.990 52.115 53.050 0.092 0.000 0.824 325 N CB 1.515 40.044 38.487 0.071 0.000 1.557 325 N HN -0.052 nan 8.380 nan 0.000 0.612 326 P HA -0.021 nan 4.420 nan 0.000 0.223 326 P C 1.005 178.295 177.300 -0.017 0.000 1.151 326 P CA 0.745 63.833 63.100 -0.020 0.000 0.787 326 P CB 0.690 32.389 31.700 -0.003 0.000 0.788 327 E N -0.081 120.124 120.200 0.009 0.000 2.038 327 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 327 E C 1.767 178.371 176.600 0.007 0.000 1.000 327 E CA 2.272 58.680 56.400 0.014 0.000 0.803 327 E CB -0.381 29.327 29.700 0.014 0.000 0.750 327 E HN 0.282 nan 8.360 nan 0.000 0.448 328 T N -0.748 113.809 114.554 0.005 0.000 3.023 328 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 328 T C 1.815 176.508 174.700 -0.010 0.000 1.093 328 T CA 0.715 62.822 62.100 0.012 0.000 1.129 328 T CB -0.108 68.781 68.868 0.034 0.000 0.899 328 T HN 0.110 nan 8.240 nan 0.000 0.491 329 L N 1.083 122.252 121.223 -0.090 0.000 2.056 329 L HA 0.149 4.485 4.340 -0.007 0.000 0.207 329 L C 2.445 179.170 176.870 -0.243 0.000 1.078 329 L CA 1.093 55.760 54.840 -0.289 0.000 0.749 329 L CB -1.146 40.627 42.059 -0.477 0.000 0.901 329 L HN 0.387 nan 8.230 nan 0.000 0.433 330 C N -0.243 118.975 119.300 -0.137 0.000 2.457 330 C HA -0.093 4.363 4.460 -0.007 0.000 0.278 330 C C 2.746 177.706 174.990 -0.049 0.000 1.309 330 C CA 0.714 59.681 59.018 -0.085 0.000 1.735 330 C CB -0.789 27.023 27.740 0.119 0.000 1.992 330 C HN 0.555 nan 8.230 nan 0.000 0.493 331 K N 1.326 121.724 120.400 -0.004 0.000 1.991 331 K HA -0.181 4.135 4.320 -0.007 0.000 0.212 331 K C 1.812 178.401 176.600 -0.017 0.000 1.049 331 K CA 1.710 58.009 56.287 0.020 0.000 0.932 331 K CB -0.440 32.075 32.500 0.024 0.000 0.717 331 K HN 0.416 nan 8.250 nan 0.000 0.441 332 N N 1.143 119.827 118.700 -0.026 0.000 2.096 332 N HA -0.217 4.519 4.740 -0.007 0.000 0.195 332 N C 1.717 177.165 175.510 -0.102 0.000 1.017 332 N CA 1.126 54.167 53.050 -0.015 0.000 0.870 332 N CB -0.368 38.177 38.487 0.098 0.000 1.024 332 N HN 0.133 nan 8.380 nan 0.000 0.434 333 L N 1.846 122.904 121.223 -0.276 0.000 2.376 333 L HA -0.027 4.309 4.340 -0.007 0.000 0.219 333 L C 1.922 178.476 176.870 -0.528 0.000 1.133 333 L CA 1.105 55.603 54.840 -0.569 0.000 0.816 333 L CB -0.548 40.840 42.059 -1.118 0.000 0.933 333 L HN 0.163 nan 8.230 nan 0.000 0.449 334 E N -1.524 118.575 120.200 -0.169 0.000 2.118 334 E HA -0.197 4.149 4.350 -0.007 0.000 0.195 334 E C 1.872 178.535 176.600 0.105 0.000 0.992 334 E CA 1.790 58.294 56.400 0.174 0.000 0.804 334 E CB -0.037 29.775 29.700 0.186 0.000 0.741 334 E HN 0.446 nan 8.360 nan 0.000 0.458 335 T N 0.937 115.511 114.554 0.033 0.000 2.770 335 T HA 0.003 4.349 4.350 -0.007 0.000 0.258 335 T C 1.889 176.615 174.700 0.044 0.000 1.039 335 T CA 0.498 62.623 62.100 0.043 0.000 1.143 335 T CB -0.129 68.758 68.868 0.032 0.000 0.866 335 T HN 0.062 nan 8.240 nan 0.000 0.428 336 L N 1.946 123.167 121.223 -0.003 0.000 2.191 336 L HA -0.103 4.233 4.340 -0.007 0.000 0.212 336 L C 2.790 179.705 176.870 0.075 0.000 1.103 336 L CA 1.296 56.144 54.840 0.014 0.000 0.769 336 L CB -0.780 41.240 42.059 -0.064 0.000 0.908 336 L HN 0.404 nan 8.230 nan 0.000 0.438 337 S N -1.070 114.653 115.700 0.039 0.000 2.428 337 S HA -0.177 4.289 4.470 -0.007 0.000 0.230 337 S C 1.785 176.471 174.600 0.144 0.000 1.014 337 S CA 0.471 58.741 58.200 0.117 0.000 0.957 337 S CB -0.217 63.120 63.200 0.228 0.000 0.784 337 S HN 0.471 nan 8.310 nan 0.000 0.499 338 Q N 1.255 121.130 119.800 0.126 0.000 2.096 338 Q HA -0.116 4.220 4.340 -0.007 0.000 0.204 338 Q C 2.513 178.567 176.000 0.089 0.000 0.982 338 Q CA 2.029 57.893 55.803 0.102 0.000 0.850 338 Q CB -0.554 28.236 28.738 0.087 0.000 0.901 338 Q HN 0.919 nan 8.270 nan 0.000 0.422 339 T N -3.299 111.331 114.554 0.125 0.000 3.040 339 T HA 0.039 4.385 4.350 -0.007 0.000 0.252 339 T C 0.219 174.893 174.700 -0.042 0.000 1.064 339 T CA 0.127 62.272 62.100 0.075 0.000 1.110 339 T CB 0.103 69.062 68.868 0.152 0.000 0.921 339 T HN 0.110 nan 8.240 nan 0.000 0.480 340 H N 0.543 119.642 119.070 0.049 0.000 2.679 340 H HA 0.731 5.283 4.556 -0.006 0.000 0.367 340 H C 0.033 175.394 175.328 0.056 0.000 1.162 340 H CA -0.522 55.557 56.048 0.052 0.000 1.181 340 H CB 1.440 31.233 29.762 0.051 0.000 1.693 340 H HN 0.368 nan 8.280 nan 0.000 0.538 341 K N 1.115 121.617 120.400 0.169 0.000 2.123 341 K HA 0.597 4.913 4.320 -0.007 0.000 0.259 341 K C -0.466 176.213 176.600 0.133 0.000 0.960 341 K CA -0.851 55.514 56.287 0.129 0.000 0.872 341 K CB 0.809 33.363 32.500 0.089 0.000 1.079 341 K HN 0.463 nan 8.250 nan 0.000 0.440 342 V N 3.031 123.016 119.914 0.117 0.000 2.421 342 V HA 0.050 4.167 4.120 -0.007 0.000 0.271 342 V C 1.192 177.348 176.094 0.104 0.000 1.031 342 V CA 0.205 62.570 62.300 0.108 0.000 1.032 342 V CB 0.567 32.453 31.823 0.105 0.000 1.009 342 V HN 1.101 nan 8.190 nan 0.000 0.477 343 E N 4.268 124.534 120.200 0.109 0.000 2.099 343 E HA 0.168 4.514 4.350 -0.007 0.000 0.191 343 E C 0.863 177.529 176.600 0.110 0.000 0.962 343 E CA 0.769 57.226 56.400 0.095 0.000 0.826 343 E CB 0.431 30.181 29.700 0.083 0.000 0.788 343 E HN 0.655 nan 8.360 nan 0.000 0.461 344 R N -0.553 120.039 120.500 0.153 0.000 2.771 344 R HA 0.549 4.885 4.340 -0.007 0.000 0.274 344 R C -1.824 174.679 176.300 0.337 0.000 0.987 344 R CA -1.015 55.225 56.100 0.235 0.000 0.908 344 R CB 1.899 32.325 30.300 0.210 0.000 1.213 344 R HN -0.005 nan 8.270 nan 0.000 0.468 345 L N 1.250 122.675 121.223 0.338 0.000 2.505 345 L HA 0.750 5.086 4.340 -0.007 0.000 0.266 345 L C -1.722 175.178 176.870 0.050 0.000 0.954 345 L CA -0.146 54.803 54.840 0.182 0.000 0.852 345 L CB 2.076 44.184 42.059 0.081 0.000 1.282 345 L HN 0.815 nan 8.230 nan 0.000 0.403 346 A N 4.142 126.810 122.820 -0.254 0.000 2.414 346 A HA 0.795 5.111 4.320 -0.007 0.000 0.306 346 A C -1.996 175.166 177.584 -0.703 0.000 1.054 346 A CA -0.521 51.145 52.037 -0.618 0.000 0.724 346 A CB 1.619 19.758 19.000 -1.436 0.000 1.267 346 A HN 0.683 nan 8.150 nan 0.000 0.418 347 L N 1.726 122.598 121.223 -0.585 0.000 2.309 347 L HA 0.851 5.187 4.340 -0.007 0.000 0.282 347 L C -1.612 174.924 176.870 -0.557 0.000 1.036 347 L CA -0.738 53.827 54.840 -0.459 0.000 0.806 347 L CB 0.527 42.447 42.059 -0.231 0.000 1.220 347 L HN 0.501 nan 8.230 nan 0.000 0.429 348 F N 2.753 122.685 119.950 -0.031 0.000 2.507 348 F HA 0.299 4.822 4.527 -0.007 0.000 0.328 348 F C 0.086 175.841 175.800 -0.074 0.000 1.136 348 F CA -0.878 57.102 58.000 -0.032 0.000 0.930 348 F CB 1.339 40.263 39.000 -0.126 0.000 1.166 348 F HN 0.413 nan 8.300 nan 0.000 0.436 349 D N 2.504 122.957 120.400 0.088 0.000 2.631 349 D HA 0.043 4.679 4.640 -0.007 0.000 0.227 349 D C 1.145 177.355 176.300 -0.150 0.000 1.146 349 D CA 0.273 54.258 54.000 -0.025 0.000 1.009 349 D CB 0.421 41.213 40.800 -0.013 0.000 1.057 349 D HN 0.671 nan 8.370 nan 0.000 0.509 350 Q N 1.326 120.949 119.800 -0.296 0.000 2.245 350 Q HA -0.023 4.313 4.340 -0.007 0.000 0.201 350 Q C -0.125 175.413 176.000 -0.770 0.000 0.955 350 Q CA 0.979 56.398 55.803 -0.640 0.000 0.870 350 Q CB 0.161 28.315 28.738 -0.973 0.000 0.945 350 Q HN 0.296 nan 8.270 nan 0.000 0.461 351 F N 1.114 121.047 119.950 -0.028 0.000 2.530 351 F HA 0.465 4.988 4.527 -0.007 0.000 0.318 351 F C -2.276 173.479 175.800 -0.074 0.000 1.356 351 F CA -3.087 54.911 58.000 -0.002 0.000 1.135 351 F CB 0.613 39.667 39.000 0.090 0.000 1.315 351 F HN -0.059 nan 8.300 nan 0.000 0.549 352 P HA 0.009 nan 4.420 nan 0.000 0.268 352 P C -0.300 176.917 177.300 -0.137 0.000 1.208 352 P CA 0.483 63.362 63.100 -0.368 0.000 0.777 352 P CB 0.217 31.477 31.700 -0.733 0.000 0.875 353 Y N -2.406 117.926 120.300 0.052 0.000 4.798 353 Y HA -0.277 4.270 4.550 -0.006 0.000 0.237 353 Y C 0.903 176.823 175.900 0.033 0.000 1.017 353 Y CA 0.929 59.047 58.100 0.030 0.000 2.010 353 Y CB -2.716 35.776 38.460 0.054 0.000 1.582 353 Y HN 0.527 nan 8.280 nan 0.000 0.621 354 T N -4.830 109.828 114.554 0.174 0.000 2.864 354 T HA 0.483 4.829 4.350 -0.007 0.000 0.289 354 T C 0.305 175.129 174.700 0.207 0.000 1.082 354 T CA -0.136 62.111 62.100 0.244 0.000 1.009 354 T CB 1.856 70.978 68.868 0.423 0.000 1.234 354 T HN 0.228 nan 8.240 nan 0.000 0.526 355 H N -0.919 118.275 119.070 0.207 0.000 2.548 355 H HA 0.243 4.795 4.556 -0.007 0.000 0.268 355 H C 0.692 176.034 175.328 0.023 0.000 0.975 355 H CA 0.204 56.316 56.048 0.106 0.000 1.195 355 H CB -0.036 29.827 29.762 0.169 0.000 1.397 355 H HN 0.494 nan 8.280 nan 0.000 0.572 356 H N 0.512 119.711 119.070 0.216 0.000 2.707 356 H HA 0.190 4.742 4.556 -0.006 0.000 0.359 356 H C -0.088 175.407 175.328 0.278 0.000 1.113 356 H CA 0.436 56.583 56.048 0.164 0.000 1.422 356 H CB 0.852 30.558 29.762 -0.094 0.000 1.443 356 H HN 0.293 nan 8.280 nan 0.000 0.591 357 M N 2.196 122.034 119.600 0.397 0.000 2.386 357 M HA 0.195 4.671 4.480 -0.007 0.000 0.293 357 M C -0.650 175.848 176.300 0.330 0.000 1.120 357 M CA -0.842 54.632 55.300 0.290 0.000 0.909 357 M CB 2.866 35.534 32.600 0.113 0.000 1.661 357 M HN 0.431 nan 8.290 nan 0.000 0.452 358 Q N 1.931 121.898 119.800 0.279 0.000 2.235 358 Q HA 0.812 5.148 4.340 -0.007 0.000 0.256 358 Q C -1.100 175.049 176.000 0.249 0.000 0.951 358 Q CA -0.244 55.723 55.803 0.272 0.000 0.890 358 Q CB 1.780 30.629 28.738 0.184 0.000 1.279 358 Q HN 0.933 nan 8.270 nan 0.000 0.444 359 C N -0.498 118.958 119.300 0.260 0.000 3.272 359 C HA 1.057 5.513 4.460 -0.007 0.000 0.363 359 C C -0.314 174.760 174.990 0.139 0.000 1.514 359 C CA -0.308 58.774 59.018 0.107 0.000 1.185 359 C CB 1.005 28.712 27.740 -0.056 0.000 1.716 359 C HN 0.986 nan 8.230 nan 0.000 0.440 360 G N -0.668 108.086 108.800 -0.077 0.000 2.703 360 G HA2 0.690 4.646 3.960 -0.007 0.000 0.294 360 G HA3 0.690 4.646 3.960 -0.007 0.000 0.294 360 G C -2.234 172.682 174.900 0.026 0.000 1.451 360 G CA -0.298 44.776 45.100 -0.044 0.000 0.869 360 G HN 1.582 nan 8.290 nan 0.000 0.516 361 V N 0.999 121.074 119.914 0.267 0.000 2.851 361 V HA 0.672 4.789 4.120 -0.007 0.000 0.307 361 V C -1.347 174.944 176.094 0.329 0.000 1.129 361 V CA -0.767 61.688 62.300 0.258 0.000 0.932 361 V CB 2.091 33.926 31.823 0.019 0.000 1.024 361 V HN 0.899 nan 8.190 nan 0.000 0.426 362 L N 6.697 128.086 121.223 0.275 0.000 2.316 362 L HA 0.685 5.021 4.340 -0.007 0.000 0.280 362 L C -1.183 175.761 176.870 0.123 0.000 1.006 362 L CA 0.136 55.070 54.840 0.157 0.000 0.836 362 L CB 1.224 43.329 42.059 0.077 0.000 1.221 362 L HN 0.558 nan 8.230 nan 0.000 0.418 363 L N 4.808 126.092 121.223 0.102 0.000 2.296 363 L HA 0.643 4.979 4.340 -0.007 0.000 0.286 363 L C -0.144 176.852 176.870 0.210 0.000 1.023 363 L CA -0.421 54.493 54.840 0.123 0.000 0.812 363 L CB 1.724 43.802 42.059 0.033 0.000 1.223 363 L HN 0.545 nan 8.230 nan 0.000 0.421 364 T N 1.508 116.206 114.554 0.241 0.000 2.829 364 T HA 0.543 4.889 4.350 -0.007 0.000 0.280 364 T C 0.205 175.007 174.700 0.169 0.000 0.999 364 T CA -0.611 61.631 62.100 0.238 0.000 0.983 364 T CB 1.832 70.774 68.868 0.124 0.000 0.968 364 T HN 0.672 nan 8.240 nan 0.000 0.446 365 A N 3.728 126.553 122.820 0.010 0.000 2.566 365 A HA 0.171 4.487 4.320 -0.007 0.000 0.245 365 A C 0.760 178.235 177.584 -0.181 0.000 1.056 365 A CA 0.215 52.010 52.037 -0.403 0.000 0.757 365 A CB -0.253 18.582 19.000 -0.274 0.000 0.979 365 A HN 0.827 nan 8.150 nan 0.000 0.508 366 K N 0.000 120.284 120.400 -0.194 0.000 2.780 366 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 366 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 366 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543