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 1qgj_1_B DATA FIRST_RESID 1 DATA SEQUENCE QLSPDIYAKS cPNLVQIVRK QVAIALKAEI RMAASLIRLH FHDcFVNGcD DATA SEQUENCE ASLLLDGADS EKLAIPNINS ARGFEVIDTI KAAVENAcPG VVScADILTL DATA SEQUENCE AARDSVVLSG GPGWRVALGR KDGLVANQNS ANNLPSPFEP LDAIIAKFVA DATA SEQUENCE VNLNITDVVA LSGAHTFGQA KcAVFSNRLF NFTGAGNPDA TLETSLLSNL DATA SEQUENCE QTVcPLGGNS NITAPLDRST TDTFDNNYFK NLLEGKGLLS SDQILFSSDL DATA SEQUENCE AVNTTKKLVE AYSRSQSLFF RDFTCAMIRM GNISNGASGE VRTNcRVINN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 L N 1.693 122.904 121.223 -0.020 0.000 2.418 2 L HA 0.864 5.204 4.340 0.000 0.000 0.265 2 L C 0.168 177.017 176.870 -0.035 0.000 1.143 2 L CA -0.672 54.150 54.840 -0.030 0.000 0.809 2 L CB 1.612 43.669 42.059 -0.005 0.000 1.124 2 L HN 0.664 nan 8.230 nan 0.000 0.456 3 S N 0.841 116.505 115.700 -0.060 0.000 2.543 3 S HA 0.439 4.909 4.470 0.000 0.000 0.271 3 S C -2.377 172.183 174.600 -0.065 0.000 1.148 3 S CA -1.018 57.149 58.200 -0.054 0.000 0.914 3 S CB 2.077 65.239 63.200 -0.063 0.000 1.096 3 S HN 0.289 nan 8.310 nan 0.000 0.471 4 P HA 0.050 nan 4.420 nan 0.000 0.222 4 P C 0.044 177.325 177.300 -0.031 0.000 1.147 4 P CA 0.949 64.037 63.100 -0.021 0.000 0.790 4 P CB 0.084 31.782 31.700 -0.003 0.000 0.780 5 D N -1.668 118.705 120.400 -0.045 0.000 2.388 5 D HA 0.068 4.708 4.640 0.000 0.000 0.221 5 D C 1.440 177.692 176.300 -0.081 0.000 1.133 5 D CA -0.210 53.767 54.000 -0.038 0.000 0.831 5 D CB -0.392 40.395 40.800 -0.021 0.000 0.962 5 D HN 0.050 nan 8.370 nan 0.000 0.502 6 I N 0.188 120.646 120.570 -0.187 0.000 2.335 6 I HA -0.273 3.897 4.170 0.000 0.000 0.251 6 I C 0.715 176.660 176.117 -0.287 0.000 1.129 6 I CA 1.532 62.650 61.300 -0.304 0.000 1.402 6 I CB -0.080 37.616 38.000 -0.506 0.000 1.069 6 I HN -0.016 nan 8.210 nan 0.000 0.424 7 Y N -0.227 120.071 120.300 -0.002 0.000 2.607 7 Y HA 0.510 5.060 4.550 0.000 0.000 0.266 7 Y C 2.006 177.903 175.900 -0.005 0.000 1.178 7 Y CA -0.026 58.072 58.100 -0.004 0.000 1.226 7 Y CB -1.126 37.330 38.460 -0.006 0.000 1.144 7 Y HN 0.090 nan 8.280 nan 0.000 0.528 8 A N 0.520 123.396 122.820 0.093 0.000 1.986 8 A HA -0.236 4.084 4.320 0.000 0.000 0.220 8 A C 2.124 179.741 177.584 0.055 0.000 1.171 8 A CA 1.961 54.033 52.037 0.059 0.000 0.640 8 A CB -0.182 18.833 19.000 0.025 0.000 0.811 8 A HN 0.443 nan 8.150 nan 0.000 0.451 9 K N -0.701 119.735 120.400 0.060 0.000 2.214 9 K HA 0.003 4.324 4.320 0.000 0.000 0.201 9 K C 2.304 178.936 176.600 0.053 0.000 1.049 9 K CA 1.032 57.347 56.287 0.046 0.000 0.978 9 K CB -0.012 32.509 32.500 0.035 0.000 0.842 9 K HN 0.566 nan 8.250 nan 0.000 0.474 10 S N -0.156 115.596 115.700 0.085 0.000 2.436 10 S HA -0.041 4.430 4.470 0.000 0.000 0.228 10 S C 1.178 175.800 174.600 0.036 0.000 1.014 10 S CA 0.120 58.363 58.200 0.073 0.000 0.950 10 S CB 0.016 63.286 63.200 0.117 0.000 0.784 10 S HN 0.286 nan 8.310 nan 0.000 0.504 11 c N 2.208 120.841 118.600 0.055 0.000 3.319 11 c HA 0.499 5.069 4.570 0.000 0.000 0.258 11 c C -2.238 171.869 174.090 0.030 0.000 1.068 11 c CA -1.323 55.000 56.329 -0.009 0.000 1.193 11 c CB 0.219 42.647 42.510 -0.137 0.000 1.770 11 c HN 0.263 nan 8.230 nan 0.000 0.604 12 P HA -0.094 nan 4.420 nan 0.000 0.216 12 P C 1.047 178.356 177.300 0.015 0.000 1.150 12 P CA 1.582 64.699 63.100 0.030 0.000 0.843 12 P CB 0.105 31.816 31.700 0.018 0.000 0.787 13 N N -1.064 117.635 118.700 -0.002 0.000 2.322 13 N HA 0.016 4.756 4.740 0.000 0.000 0.194 13 N C 1.454 176.951 175.510 -0.022 0.000 1.126 13 N CA -0.084 52.959 53.050 -0.013 0.000 0.845 13 N CB -0.410 38.066 38.487 -0.018 0.000 0.976 13 N HN 0.064 nan 8.380 nan 0.000 0.475 14 L N 1.156 122.366 121.223 -0.022 0.000 1.991 14 L HA -0.249 4.091 4.340 0.000 0.000 0.221 14 L C 1.957 178.806 176.870 -0.034 0.000 1.079 14 L CA 1.769 56.585 54.840 -0.040 0.000 0.778 14 L CB -0.893 41.147 42.059 -0.031 0.000 0.893 14 L HN -0.074 nan 8.230 nan 0.000 0.437 15 V N -0.405 119.497 119.914 -0.020 0.000 2.282 15 V HA -0.391 3.729 4.120 0.000 0.000 0.249 15 V C 2.599 178.664 176.094 -0.048 0.000 1.057 15 V CA 2.326 64.603 62.300 -0.038 0.000 1.032 15 V CB -0.814 30.986 31.823 -0.038 0.000 0.645 15 V HN 0.629 nan 8.190 nan 0.000 0.447 16 Q N -0.550 119.227 119.800 -0.039 0.000 2.084 16 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 16 Q C 2.246 178.221 176.000 -0.041 0.000 0.978 16 Q CA 1.843 57.623 55.803 -0.039 0.000 0.844 16 Q CB -0.291 28.429 28.738 -0.030 0.000 0.898 16 Q HN 0.585 nan 8.270 nan 0.000 0.426 17 I N 0.114 120.660 120.570 -0.040 0.000 2.163 17 I HA -0.285 3.885 4.170 0.000 0.000 0.243 17 I C 2.203 178.293 176.117 -0.045 0.000 1.085 17 I CA 1.007 62.283 61.300 -0.041 0.000 1.347 17 I CB -0.348 37.625 38.000 -0.045 0.000 1.044 17 I HN 0.059 nan 8.210 nan 0.000 0.408 18 V N 0.716 120.600 119.914 -0.051 0.000 2.358 18 V HA -0.274 3.846 4.120 0.000 0.000 0.246 18 V C 2.633 178.692 176.094 -0.058 0.000 1.047 18 V CA 1.895 64.162 62.300 -0.055 0.000 1.035 18 V CB -0.792 30.994 31.823 -0.062 0.000 0.658 18 V HN 0.409 nan 8.190 nan 0.000 0.452 19 R N 0.295 120.757 120.500 -0.063 0.000 2.091 19 R HA -0.213 4.127 4.340 0.000 0.000 0.238 19 R C 2.405 178.675 176.300 -0.051 0.000 1.136 19 R CA 1.864 57.925 56.100 -0.066 0.000 0.959 19 R CB -0.194 30.065 30.300 -0.069 0.000 0.856 19 R HN 0.476 nan 8.270 nan 0.000 0.437 20 K N -0.196 120.178 120.400 -0.043 0.000 2.032 20 K HA -0.170 4.150 4.320 0.000 0.000 0.209 20 K C 2.269 178.849 176.600 -0.033 0.000 1.048 20 K CA 1.443 57.709 56.287 -0.035 0.000 0.927 20 K CB -0.070 32.412 32.500 -0.030 0.000 0.712 20 K HN 0.219 nan 8.250 nan 0.000 0.441 21 Q N 0.429 120.207 119.800 -0.035 0.000 2.119 21 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 21 Q C 2.283 178.262 176.000 -0.035 0.000 0.972 21 Q CA 1.048 56.831 55.803 -0.032 0.000 0.847 21 Q CB -0.343 28.375 28.738 -0.032 0.000 0.903 21 Q HN 0.144 nan 8.270 nan 0.000 0.433 22 V N 1.106 120.995 119.914 -0.043 0.000 2.427 22 V HA -0.201 3.919 4.120 0.000 0.000 0.248 22 V C 2.341 178.411 176.094 -0.040 0.000 1.051 22 V CA 1.577 63.850 62.300 -0.046 0.000 1.048 22 V CB -1.024 30.765 31.823 -0.057 0.000 0.666 22 V HN 0.297 nan 8.190 nan 0.000 0.456 23 A N -0.085 122.713 122.820 -0.037 0.000 1.933 23 A HA -0.152 4.168 4.320 0.000 0.000 0.218 23 A C 2.181 179.750 177.584 -0.025 0.000 1.175 23 A CA 1.745 53.764 52.037 -0.030 0.000 0.628 23 A CB -0.489 18.494 19.000 -0.029 0.000 0.814 23 A HN 0.508 nan 8.150 nan 0.000 0.444 24 I N -0.431 120.124 120.570 -0.025 0.000 2.252 24 I HA -0.246 3.924 4.170 0.000 0.000 0.245 24 I C 2.964 179.067 176.117 -0.023 0.000 1.102 24 I CA 0.972 62.260 61.300 -0.021 0.000 1.385 24 I CB -0.312 37.676 38.000 -0.020 0.000 1.064 24 I HN 0.358 nan 8.210 nan 0.000 0.414 25 A N 0.651 123.454 122.820 -0.028 0.000 1.902 25 A HA -0.173 4.147 4.320 0.000 0.000 0.217 25 A C 2.127 179.690 177.584 -0.034 0.000 1.181 25 A CA 1.459 53.477 52.037 -0.032 0.000 0.623 25 A CB -0.671 18.306 19.000 -0.038 0.000 0.818 25 A HN 0.290 nan 8.150 nan 0.000 0.443 26 L N -0.019 121.183 121.223 -0.034 0.000 2.093 26 L HA -0.113 4.227 4.340 0.000 0.000 0.208 26 L C 2.399 179.256 176.870 -0.022 0.000 1.085 26 L CA 2.114 56.934 54.840 -0.032 0.000 0.755 26 L CB -0.550 41.493 42.059 -0.026 0.000 0.904 26 L HN 0.475 nan 8.230 nan 0.000 0.435 27 K N -0.350 120.040 120.400 -0.018 0.000 2.097 27 K HA -0.173 4.147 4.320 0.000 0.000 0.206 27 K C 1.985 178.577 176.600 -0.013 0.000 1.049 27 K CA 1.397 57.676 56.287 -0.012 0.000 0.933 27 K CB 0.006 32.499 32.500 -0.011 0.000 0.717 27 K HN 0.296 nan 8.250 nan 0.000 0.442 28 A N 0.605 123.415 122.820 -0.017 0.000 1.930 28 A HA -0.060 4.260 4.320 0.000 0.000 0.215 28 A C 0.668 178.241 177.584 -0.019 0.000 1.176 28 A CA 0.942 52.969 52.037 -0.016 0.000 0.632 28 A CB 0.048 19.038 19.000 -0.017 0.000 0.819 28 A HN 0.453 nan 8.150 nan 0.000 0.445 29 E N -0.806 119.378 120.200 -0.027 0.000 2.432 29 E HA 0.315 4.665 4.350 0.000 0.000 0.272 29 E C -0.046 176.528 176.600 -0.044 0.000 0.937 29 E CA -0.373 56.007 56.400 -0.033 0.000 0.812 29 E CB 0.990 30.666 29.700 -0.039 0.000 1.377 29 E HN 0.115 nan 8.360 nan 0.000 0.399 30 I N 4.481 125.030 120.570 -0.035 0.000 2.264 30 I HA -0.199 3.971 4.170 0.000 0.000 0.248 30 I C 2.208 178.276 176.117 -0.081 0.000 1.111 30 I CA 1.625 62.902 61.300 -0.039 0.000 1.382 30 I CB -0.220 37.772 38.000 -0.013 0.000 1.060 30 I HN 0.591 nan 8.210 nan 0.000 0.418 31 R N -0.241 120.207 120.500 -0.087 0.000 2.159 31 R HA -0.193 4.147 4.340 0.000 0.000 0.237 31 R C 1.971 178.161 176.300 -0.184 0.000 1.131 31 R CA 1.329 57.348 56.100 -0.135 0.000 0.982 31 R CB -0.120 30.123 30.300 -0.095 0.000 0.868 31 R HN 0.271 nan 8.270 nan 0.000 0.453 32 M N 0.245 119.761 119.600 -0.140 0.000 2.267 32 M HA -0.124 4.356 4.480 0.000 0.000 0.263 32 M C 2.265 178.458 176.300 -0.177 0.000 1.063 32 M CA 1.497 56.712 55.300 -0.142 0.000 1.090 32 M CB -1.148 31.392 32.600 -0.099 0.000 1.392 32 M HN 0.300 nan 8.290 nan 0.000 0.422 33 A N 0.307 122.999 122.820 -0.213 0.000 1.877 33 A HA -0.011 4.309 4.320 0.000 0.000 0.216 33 A C 2.478 179.797 177.584 -0.442 0.000 1.186 33 A CA 2.208 54.102 52.037 -0.239 0.000 0.620 33 A CB -0.880 18.009 19.000 -0.183 0.000 0.822 33 A HN 0.474 nan 8.150 nan 0.000 0.443 34 A N -0.669 121.688 122.820 -0.771 0.000 1.898 34 A HA -0.028 4.292 4.320 0.000 0.000 0.216 34 A C 2.435 179.848 177.584 -0.284 0.000 1.181 34 A CA 1.960 53.495 52.037 -0.837 0.000 0.620 34 A CB -0.873 17.668 19.000 -0.765 0.000 0.819 34 A HN 0.453 nan 8.150 nan 0.000 0.442 35 S N 0.106 115.666 115.700 -0.234 0.000 2.370 35 S HA -0.130 4.340 4.470 0.000 0.000 0.226 35 S C 1.832 176.354 174.600 -0.130 0.000 1.033 35 S CA 1.535 59.635 58.200 -0.167 0.000 1.011 35 S CB -0.494 62.598 63.200 -0.179 0.000 0.852 35 S HN 0.504 nan 8.310 nan 0.000 0.457 36 L N 0.802 121.960 121.223 -0.110 0.000 2.017 36 L HA -0.052 4.288 4.340 0.000 0.000 0.208 36 L C 2.372 179.269 176.870 0.046 0.000 1.073 36 L CA 1.206 56.017 54.840 -0.049 0.000 0.745 36 L CB -0.431 41.600 42.059 -0.047 0.000 0.894 36 L HN 0.304 nan 8.230 nan 0.000 0.432 37 I N -0.307 120.324 120.570 0.101 0.000 2.394 37 I HA -0.287 3.883 4.170 0.000 0.000 0.251 37 I C 2.817 179.088 176.117 0.258 0.000 1.136 37 I CA 1.040 62.487 61.300 0.244 0.000 1.425 37 I CB -0.066 38.161 38.000 0.380 0.000 1.079 37 I HN 0.221 nan 8.210 nan 0.000 0.425 38 R N 0.678 121.269 120.500 0.152 0.000 2.096 38 R HA -0.141 4.200 4.340 0.000 0.000 0.235 38 R C 2.247 178.563 176.300 0.026 0.000 1.127 38 R CA 1.316 57.481 56.100 0.110 0.000 0.968 38 R CB -0.179 30.107 30.300 -0.022 0.000 0.861 38 R HN 0.409 nan 8.270 nan 0.000 0.440 39 L N -0.427 120.809 121.223 0.022 0.000 2.046 39 L HA -0.221 4.119 4.340 0.000 0.000 0.208 39 L C 2.541 179.521 176.870 0.183 0.000 1.077 39 L CA 1.602 56.474 54.840 0.053 0.000 0.747 39 L CB -0.671 41.400 42.059 0.020 0.000 0.896 39 L HN 0.363 nan 8.230 nan 0.000 0.432 40 H N -0.029 119.117 119.070 0.127 0.000 2.321 40 H HA -0.265 4.292 4.556 0.000 0.000 0.300 40 H C 2.026 177.500 175.328 0.244 0.000 1.087 40 H CA 1.943 58.094 56.048 0.172 0.000 1.319 40 H CB -0.392 29.478 29.762 0.179 0.000 1.379 40 H HN 0.322 nan 8.280 nan 0.000 0.501 41 F N 0.154 120.138 119.950 0.057 0.000 2.046 41 F HA -0.278 4.249 4.527 0.000 0.000 0.297 41 F C 2.373 178.235 175.800 0.104 0.000 1.123 41 F CA 1.968 59.964 58.000 -0.007 0.000 1.199 41 F CB -0.457 38.533 39.000 -0.018 0.000 0.972 41 F HN 0.310 nan 8.300 nan 0.000 0.474 42 H N -1.163 117.663 119.070 -0.408 0.000 2.489 42 H HA -0.167 4.389 4.556 0.000 0.000 0.293 42 H C 1.502 176.737 175.328 -0.155 0.000 1.066 42 H CA 0.789 56.558 56.048 -0.466 0.000 1.305 42 H CB -0.098 29.488 29.762 -0.293 0.000 1.386 42 H HN 0.418 nan 8.280 nan 0.000 0.551 43 D N 0.283 120.735 120.400 0.086 0.000 2.110 43 D HA -0.108 4.532 4.640 0.000 0.000 0.202 43 D C 2.179 178.514 176.300 0.057 0.000 0.975 43 D CA 0.831 54.884 54.000 0.088 0.000 0.839 43 D CB -0.482 40.402 40.800 0.141 0.000 0.996 43 D HN 0.214 nan 8.370 nan 0.000 0.464 44 c N -0.106 118.520 118.600 0.044 0.000 2.410 44 c HA -0.057 4.513 4.570 0.000 0.000 0.281 44 c C 2.243 176.386 174.090 0.088 0.000 1.318 44 c CA 0.166 56.522 56.329 0.045 0.000 1.776 44 c CB -1.554 40.949 42.510 -0.011 0.000 1.942 44 c HN 0.280 nan 8.230 nan 0.000 0.508 45 F N 0.235 120.105 119.950 -0.132 0.000 2.811 45 F HA 0.194 4.721 4.527 0.000 0.000 0.301 45 F C 0.666 176.381 175.800 -0.141 0.000 1.151 45 F CA 0.583 58.490 58.000 -0.154 0.000 1.412 45 F CB 0.029 38.887 39.000 -0.238 0.000 1.113 45 F HN -0.067 nan 8.300 nan 0.000 0.579 46 V N 0.398 120.321 119.914 0.015 0.000 2.419 46 V HA 0.249 4.369 4.120 0.000 0.000 0.287 46 V C -0.232 175.852 176.094 -0.016 0.000 1.017 46 V CA -1.111 61.179 62.300 -0.017 0.000 0.844 46 V CB 1.165 32.972 31.823 -0.027 0.000 1.011 46 V HN 0.237 nan 8.190 nan 0.000 0.429 47 N N 3.342 122.025 118.700 -0.028 0.000 2.741 47 N HA -0.168 4.572 4.740 0.000 0.000 0.251 47 N C 0.522 176.022 175.510 -0.017 0.000 1.112 47 N CA 2.005 55.042 53.050 -0.021 0.000 0.750 47 N CB -0.960 37.522 38.487 -0.009 0.000 1.119 47 N HN 1.749 nan 8.380 nan 0.000 0.561 48 G N -1.500 107.282 108.800 -0.030 0.000 2.829 48 G HA2 -0.279 3.681 3.960 0.000 0.000 0.628 48 G HA3 -0.279 3.681 3.960 0.000 0.000 0.628 48 G C 0.107 175.013 174.900 0.011 0.000 1.412 48 G CA -0.346 44.740 45.100 -0.023 0.000 0.864 48 G HN 0.681 nan 8.290 nan 0.000 0.544 49 c N 1.584 120.199 118.600 0.025 0.000 2.485 49 c HA 0.455 5.025 4.570 0.000 0.000 0.408 49 c C 0.956 175.096 174.090 0.083 0.000 1.034 49 c CA 0.333 56.704 56.329 0.070 0.000 1.267 49 c CB -1.425 41.150 42.510 0.108 0.000 1.703 49 c HN 0.802 nan 8.230 nan 0.000 0.530 50 D N 0.439 120.882 120.400 0.072 0.000 2.620 50 D HA 0.208 4.848 4.640 0.000 0.000 0.260 50 D C 0.975 177.316 176.300 0.068 0.000 1.367 50 D CA 0.263 54.301 54.000 0.064 0.000 0.805 50 D CB -0.305 40.519 40.800 0.040 0.000 1.096 50 D HN 0.530 nan 8.370 nan 0.000 0.488 51 A N 0.780 123.654 122.820 0.090 0.000 2.816 51 A HA -0.303 4.017 4.320 0.000 0.000 0.270 51 A C 1.894 179.516 177.584 0.065 0.000 1.413 51 A CA 1.506 53.597 52.037 0.091 0.000 0.866 51 A CB -2.612 16.438 19.000 0.083 0.000 1.032 51 A HN 0.828 nan 8.150 nan 0.000 0.642 52 S N -1.236 114.494 115.700 0.051 0.000 2.399 52 S HA -0.108 4.363 4.470 0.000 0.000 0.231 52 S C 1.657 176.272 174.600 0.024 0.000 1.022 52 S CA 1.428 59.645 58.200 0.028 0.000 0.983 52 S CB -0.372 62.839 63.200 0.018 0.000 0.803 52 S HN 1.589 nan 8.310 nan 0.000 0.480 53 L N 1.232 122.487 121.223 0.053 0.000 2.191 53 L HA 0.205 4.545 4.340 0.000 0.000 0.212 53 L C 1.959 178.847 176.870 0.029 0.000 1.103 53 L CA 1.395 56.276 54.840 0.067 0.000 0.769 53 L CB -0.574 41.573 42.059 0.147 0.000 0.908 53 L HN 0.369 nan 8.230 nan 0.000 0.438 54 L N -0.824 120.425 121.223 0.044 0.000 2.478 54 L HA -0.009 4.332 4.340 0.000 0.000 0.223 54 L C 0.725 177.536 176.870 -0.098 0.000 1.140 54 L CA -0.163 54.671 54.840 -0.010 0.000 0.842 54 L CB -0.448 41.656 42.059 0.074 0.000 0.953 54 L HN 0.134 nan 8.230 nan 0.000 0.452 55 L N 0.560 121.741 121.223 -0.070 0.000 2.416 55 L HA 0.094 4.434 4.340 0.000 0.000 0.272 55 L C 0.063 176.865 176.870 -0.114 0.000 1.161 55 L CA -0.079 54.718 54.840 -0.073 0.000 0.845 55 L CB 0.392 42.427 42.059 -0.040 0.000 1.119 55 L HN 0.023 nan 8.230 nan 0.000 0.464 56 D N 1.260 121.597 120.400 -0.106 0.000 2.432 56 D HA 0.755 5.395 4.640 0.000 0.000 0.258 56 D C 0.295 176.553 176.300 -0.071 0.000 1.146 56 D CA 0.116 54.050 54.000 -0.111 0.000 1.015 56 D CB 1.826 42.566 40.800 -0.101 0.000 1.107 56 D HN 0.699 nan 8.370 nan 0.000 0.529 57 G N -1.650 107.113 108.800 -0.061 0.000 2.339 57 G HA2 0.305 4.265 3.960 0.000 0.000 0.381 57 G HA3 0.305 4.265 3.960 0.000 0.000 0.381 57 G C 0.297 175.176 174.900 -0.035 0.000 1.400 57 G CA 0.050 45.125 45.100 -0.041 0.000 1.002 57 G HN 0.440 nan 8.290 nan 0.000 0.633 58 A N -0.769 122.037 122.820 -0.025 0.000 1.972 58 A HA 0.168 4.488 4.320 0.000 0.000 0.219 58 A C 1.442 179.016 177.584 -0.018 0.000 1.169 58 A CA 2.454 54.480 52.037 -0.019 0.000 0.635 58 A CB -0.144 18.848 19.000 -0.014 0.000 0.810 58 A HN 0.544 nan 8.150 nan 0.000 0.446 59 D N -0.421 119.967 120.400 -0.019 0.000 2.463 59 D HA 0.182 4.822 4.640 0.000 0.000 0.224 59 D C 0.342 176.629 176.300 -0.023 0.000 1.174 59 D CA 0.085 54.074 54.000 -0.017 0.000 0.829 59 D CB 0.054 40.846 40.800 -0.014 0.000 0.993 59 D HN 0.239 nan 8.370 nan 0.000 0.497 60 S N 0.259 115.940 115.700 -0.033 0.000 2.573 60 S HA -0.028 4.442 4.470 0.000 0.000 0.277 60 S C 1.359 175.938 174.600 -0.035 0.000 1.346 60 S CA -0.068 58.104 58.200 -0.046 0.000 1.034 60 S CB 1.050 64.206 63.200 -0.075 0.000 0.879 60 S HN 0.103 nan 8.310 nan 0.000 0.528 61 E N 2.197 122.377 120.200 -0.033 0.000 2.347 61 E HA -0.070 4.280 4.350 0.000 0.000 0.196 61 E C 1.618 178.219 176.600 0.001 0.000 1.008 61 E CA 0.637 57.029 56.400 -0.014 0.000 0.852 61 E CB 0.053 29.750 29.700 -0.005 0.000 0.783 61 E HN 0.623 nan 8.360 nan 0.000 0.505 62 K N 0.314 120.697 120.400 -0.029 0.000 2.283 62 K HA -0.066 4.254 4.320 0.000 0.000 0.202 62 K C 1.609 178.224 176.600 0.025 0.000 1.048 62 K CA 0.679 56.962 56.287 -0.007 0.000 0.948 62 K CB 0.115 32.527 32.500 -0.148 0.000 0.742 62 K HN 0.182 nan 8.250 nan 0.000 0.458 63 L N 0.541 121.766 121.223 0.005 0.000 2.592 63 L HA 0.162 4.502 4.340 0.000 0.000 0.227 63 L C 0.832 177.714 176.870 0.021 0.000 1.127 63 L CA -0.589 54.260 54.840 0.014 0.000 0.884 63 L CB -0.039 42.021 42.059 0.000 0.000 1.065 63 L HN 0.013 nan 8.230 nan 0.000 0.457 64 A N 0.334 123.165 122.820 0.019 0.000 2.466 64 A HA 0.122 4.442 4.320 0.000 0.000 0.238 64 A C 1.496 179.097 177.584 0.029 0.000 1.074 64 A CA -0.143 51.903 52.037 0.014 0.000 0.774 64 A CB 0.236 19.233 19.000 -0.006 0.000 1.015 64 A HN 0.217 nan 8.150 nan 0.000 0.498 65 I N 1.636 122.223 120.570 0.029 0.000 2.143 65 I HA -0.221 3.949 4.170 0.000 0.000 0.245 65 I C -0.241 175.911 176.117 0.058 0.000 1.068 65 I CA 2.084 63.413 61.300 0.047 0.000 1.326 65 I CB -1.043 36.988 38.000 0.052 0.000 1.028 65 I HN 0.613 nan 8.210 nan 0.000 0.412 66 P HA -0.026 nan 4.420 nan 0.000 0.231 66 P C 0.827 178.203 177.300 0.127 0.000 1.168 66 P CA 1.190 64.332 63.100 0.069 0.000 0.779 66 P CB -0.020 31.685 31.700 0.008 0.000 0.844 67 N N -0.027 118.740 118.700 0.111 0.000 2.387 67 N HA 0.057 4.797 4.740 0.000 0.000 0.176 67 N C 1.054 176.647 175.510 0.137 0.000 1.022 67 N CA -0.133 53.015 53.050 0.163 0.000 0.883 67 N CB -0.003 38.585 38.487 0.168 0.000 1.019 67 N HN 0.201 nan 8.380 nan 0.000 0.435 68 I N 2.598 123.226 120.570 0.098 0.000 2.752 68 I HA -0.178 3.992 4.170 0.000 0.000 0.289 68 I C 0.380 176.546 176.117 0.082 0.000 1.197 68 I CA 0.393 61.743 61.300 0.084 0.000 1.432 68 I CB 0.165 38.200 38.000 0.058 0.000 1.359 68 I HN 0.306 nan 8.210 nan 0.000 0.571 69 N N 4.001 122.749 118.700 0.080 0.000 2.721 69 N HA -0.262 4.478 4.740 0.000 0.000 0.249 69 N C -0.113 175.436 175.510 0.064 0.000 1.072 69 N CA 1.306 54.396 53.050 0.066 0.000 0.710 69 N CB -0.733 37.785 38.487 0.051 0.000 0.993 69 N HN 0.749 nan 8.380 nan 0.000 0.547 70 S N -2.195 113.551 115.700 0.077 0.000 4.074 70 S HA 0.512 4.983 4.470 0.000 0.000 0.220 70 S C 0.052 174.674 174.600 0.036 0.000 1.164 70 S CA 0.440 58.676 58.200 0.059 0.000 1.020 70 S CB -0.515 62.733 63.200 0.080 0.000 1.299 70 S HN 0.749 nan 8.310 nan 0.000 0.509 71 A N 3.378 126.244 122.820 0.077 0.000 2.498 71 A HA 0.612 4.932 4.320 0.000 0.000 0.239 71 A C 0.301 177.802 177.584 -0.137 0.000 1.068 71 A CA -0.028 52.010 52.037 0.002 0.000 0.766 71 A CB -0.073 19.043 19.000 0.193 0.000 1.003 71 A HN 0.724 nan 8.150 nan 0.000 0.497 72 R N 0.518 120.778 120.500 -0.400 0.000 2.752 72 R HA 0.710 5.050 4.340 0.000 0.000 0.271 72 R C 0.300 176.227 176.300 -0.621 0.000 1.026 72 R CA -0.372 55.441 56.100 -0.478 0.000 0.901 72 R CB 0.741 30.922 30.300 -0.198 0.000 1.243 72 R HN 2.012 nan 8.270 nan 0.000 0.463 73 G N -0.006 108.514 108.800 -0.466 0.000 2.184 73 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 73 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 73 G C 0.258 175.008 174.900 -0.250 0.000 0.995 73 G CA 0.128 45.039 45.100 -0.315 0.000 0.651 73 G HN 0.517 nan 8.290 nan 0.000 0.511 74 F N 1.135 121.086 119.950 0.001 0.000 2.171 74 F HA 0.029 4.556 4.527 0.000 0.000 0.300 74 F C 2.515 178.315 175.800 0.000 0.000 1.090 74 F CA 1.658 59.661 58.000 0.004 0.000 1.293 74 F CB -0.067 38.938 39.000 0.007 0.000 1.013 74 F HN 0.229 nan 8.300 nan 0.000 0.486 75 E N 0.229 120.518 120.200 0.149 0.000 2.152 75 E HA -0.115 4.235 4.350 0.000 0.000 0.192 75 E C 2.290 178.915 176.600 0.042 0.000 0.983 75 E CA 0.782 57.233 56.400 0.084 0.000 0.818 75 E CB -0.625 29.109 29.700 0.057 0.000 0.758 75 E HN 0.163 nan 8.360 nan 0.000 0.467 76 V N 1.058 120.981 119.914 0.014 0.000 2.427 76 V HA -0.207 3.913 4.120 0.000 0.000 0.248 76 V C 2.017 178.114 176.094 0.005 0.000 1.051 76 V CA 1.097 63.393 62.300 -0.006 0.000 1.048 76 V CB -0.329 31.473 31.823 -0.035 0.000 0.666 76 V HN 0.290 nan 8.190 nan 0.000 0.456 77 I N 0.180 120.765 120.570 0.025 0.000 2.286 77 I HA -0.187 3.983 4.170 0.000 0.000 0.248 77 I C 2.292 178.433 176.117 0.039 0.000 1.115 77 I CA 1.576 62.899 61.300 0.038 0.000 1.392 77 I CB -1.160 36.890 38.000 0.084 0.000 1.065 77 I HN 0.356 nan 8.210 nan 0.000 0.418 78 D N 0.498 120.929 120.400 0.051 0.000 2.117 78 D HA -0.139 4.501 4.640 0.000 0.000 0.197 78 D C 2.141 178.450 176.300 0.015 0.000 0.987 78 D CA 1.549 55.570 54.000 0.036 0.000 0.829 78 D CB -0.161 40.664 40.800 0.040 0.000 0.961 78 D HN 0.270 nan 8.370 nan 0.000 0.460 79 T N 1.075 115.636 114.554 0.011 0.000 2.777 79 T HA -0.058 4.293 4.350 0.000 0.000 0.266 79 T C 2.253 176.947 174.700 -0.008 0.000 1.040 79 T CA 0.545 62.645 62.100 -0.000 0.000 1.141 79 T CB -0.126 68.740 68.868 -0.003 0.000 0.868 79 T HN 0.156 nan 8.240 nan 0.000 0.444 80 I N 0.876 121.440 120.570 -0.010 0.000 2.179 80 I HA -0.166 4.005 4.170 0.000 0.000 0.242 80 I C 2.585 178.688 176.117 -0.022 0.000 1.088 80 I CA 1.172 62.461 61.300 -0.019 0.000 1.357 80 I CB -0.315 37.672 38.000 -0.022 0.000 1.051 80 I HN 0.126 nan 8.210 nan 0.000 0.409 81 K N 1.822 122.214 120.400 -0.013 0.000 2.063 81 K HA -0.149 4.171 4.320 0.000 0.000 0.208 81 K C 2.024 178.611 176.600 -0.022 0.000 1.048 81 K CA 1.850 58.127 56.287 -0.017 0.000 0.928 81 K CB -0.459 32.040 32.500 -0.003 0.000 0.713 81 K HN 0.283 nan 8.250 nan 0.000 0.442 82 A N 0.545 123.356 122.820 -0.015 0.000 1.902 82 A HA -0.052 4.268 4.320 0.000 0.000 0.217 82 A C 2.408 179.978 177.584 -0.023 0.000 1.181 82 A CA 2.111 54.138 52.037 -0.016 0.000 0.623 82 A CB -1.144 17.850 19.000 -0.010 0.000 0.818 82 A HN 0.451 nan 8.150 nan 0.000 0.443 83 A N -0.633 122.172 122.820 -0.024 0.000 1.902 83 A HA -0.003 4.318 4.320 0.000 0.000 0.217 83 A C 2.222 179.784 177.584 -0.038 0.000 1.181 83 A CA 1.832 53.852 52.037 -0.028 0.000 0.623 83 A CB -0.869 18.114 19.000 -0.028 0.000 0.818 83 A HN 0.402 nan 8.150 nan 0.000 0.443 84 V N 0.142 120.028 119.914 -0.046 0.000 2.358 84 V HA -0.176 3.945 4.120 0.000 0.000 0.246 84 V C 2.497 178.551 176.094 -0.066 0.000 1.047 84 V CA 1.947 64.207 62.300 -0.065 0.000 1.035 84 V CB -0.669 31.104 31.823 -0.082 0.000 0.658 84 V HN 0.500 nan 8.190 nan 0.000 0.452 85 E N 0.333 120.501 120.200 -0.052 0.000 2.150 85 E HA -0.213 4.137 4.350 0.000 0.000 0.193 85 E C 2.062 178.640 176.600 -0.037 0.000 0.985 85 E CA 1.347 57.720 56.400 -0.046 0.000 0.814 85 E CB -0.464 29.216 29.700 -0.033 0.000 0.752 85 E HN 0.670 nan 8.360 nan 0.000 0.466 86 N N 0.819 119.500 118.700 -0.032 0.000 2.120 86 N HA -0.137 4.603 4.740 0.000 0.000 0.188 86 N C 1.611 177.104 175.510 -0.029 0.000 1.024 86 N CA 1.731 54.766 53.050 -0.026 0.000 0.852 86 N CB -0.047 38.426 38.487 -0.023 0.000 1.003 86 N HN 0.106 nan 8.380 nan 0.000 0.424 87 A N -0.564 122.235 122.820 -0.036 0.000 1.935 87 A HA 0.091 4.412 4.320 0.000 0.000 0.214 87 A C 0.994 178.553 177.584 -0.041 0.000 1.178 87 A CA 1.050 53.065 52.037 -0.036 0.000 0.640 87 A CB -0.359 18.617 19.000 -0.040 0.000 0.825 87 A HN 0.607 nan 8.150 nan 0.000 0.447 88 c N -2.850 115.716 118.600 -0.055 0.000 3.418 88 c HA 0.574 5.144 4.570 0.000 0.000 0.238 88 c C -3.221 170.832 174.090 -0.062 0.000 1.205 88 c CA -2.852 53.441 56.329 -0.060 0.000 1.376 88 c CB -0.188 42.270 42.510 -0.086 0.000 1.826 88 c HN 0.164 nan 8.230 nan 0.000 0.513 89 P HA 0.231 nan 4.420 nan 0.000 0.258 89 P C 1.308 178.589 177.300 -0.032 0.000 1.172 89 P CA 2.389 65.469 63.100 -0.034 0.000 0.762 89 P CB 0.202 31.888 31.700 -0.022 0.000 0.764 90 G N 1.999 110.779 108.800 -0.033 0.000 2.203 90 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 90 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 90 G C 0.786 175.670 174.900 -0.027 0.000 1.012 90 G CA 0.335 45.421 45.100 -0.024 0.000 0.749 90 G HN 0.415 nan 8.290 nan 0.000 0.512 91 V N -0.861 119.014 119.914 -0.066 0.000 2.521 91 V HA 0.151 4.271 4.120 0.000 0.000 0.239 91 V C 1.633 177.620 176.094 -0.179 0.000 1.053 91 V CA 1.295 63.541 62.300 -0.089 0.000 1.073 91 V CB 0.285 32.027 31.823 -0.135 0.000 0.746 91 V HN 0.251 nan 8.190 nan 0.000 0.476 92 V N 2.079 121.804 119.914 -0.316 0.000 2.465 92 V HA 0.406 4.526 4.120 0.000 0.000 0.279 92 V C 0.425 176.456 176.094 -0.105 0.000 1.045 92 V CA -0.455 61.601 62.300 -0.406 0.000 0.938 92 V CB 1.285 32.797 31.823 -0.517 0.000 0.986 92 V HN 0.543 nan 8.190 nan 0.000 0.467 93 S N 2.857 118.575 115.700 0.031 0.000 2.592 93 S HA 0.083 4.553 4.470 0.000 0.000 0.271 93 S C 1.087 175.713 174.600 0.044 0.000 1.326 93 S CA -0.492 57.745 58.200 0.061 0.000 1.024 93 S CB 0.904 64.172 63.200 0.114 0.000 0.921 93 S HN 0.741 nan 8.310 nan 0.000 0.527 94 c N 1.565 120.191 118.600 0.043 0.000 2.435 94 c HA 0.083 4.653 4.570 0.000 0.000 0.279 94 c C 3.076 177.209 174.090 0.071 0.000 1.321 94 c CA 0.747 57.104 56.329 0.047 0.000 1.752 94 c CB -2.062 40.477 42.510 0.049 0.000 1.959 94 c HN 1.013 nan 8.230 nan 0.000 0.500 95 A N 0.920 123.792 122.820 0.087 0.000 1.902 95 A HA -0.206 4.115 4.320 0.000 0.000 0.217 95 A C 1.791 179.444 177.584 0.114 0.000 1.181 95 A CA 2.156 54.262 52.037 0.114 0.000 0.623 95 A CB -0.512 18.554 19.000 0.111 0.000 0.818 95 A HN 0.504 nan 8.150 nan 0.000 0.443 96 D N -0.227 120.237 120.400 0.107 0.000 2.149 96 D HA -0.042 4.598 4.640 0.000 0.000 0.201 96 D C 1.839 178.166 176.300 0.046 0.000 0.972 96 D CA 0.828 54.891 54.000 0.104 0.000 0.835 96 D CB -0.277 40.637 40.800 0.191 0.000 0.966 96 D HN 0.497 nan 8.370 nan 0.000 0.476 97 I N 0.548 121.136 120.570 0.029 0.000 2.286 97 I HA -0.212 3.958 4.170 0.000 0.000 0.248 97 I C 2.446 178.551 176.117 -0.020 0.000 1.115 97 I CA 0.575 61.871 61.300 -0.006 0.000 1.392 97 I CB -0.005 37.989 38.000 -0.009 0.000 1.065 97 I HN 0.026 nan 8.210 nan 0.000 0.418 98 L N 0.105 121.332 121.223 0.008 0.000 2.093 98 L HA -0.202 4.138 4.340 0.000 0.000 0.208 98 L C 2.558 179.335 176.870 -0.155 0.000 1.085 98 L CA 1.529 56.370 54.840 0.001 0.000 0.755 98 L CB -0.372 41.753 42.059 0.110 0.000 0.904 98 L HN 0.289 nan 8.230 nan 0.000 0.435 99 T N 0.181 114.608 114.554 -0.212 0.000 2.708 99 T HA -0.188 4.162 4.350 0.000 0.000 0.266 99 T C 1.902 176.436 174.700 -0.278 0.000 1.037 99 T CA 1.251 63.068 62.100 -0.471 0.000 1.146 99 T CB -0.245 68.538 68.868 -0.142 0.000 0.865 99 T HN 0.216 nan 8.240 nan 0.000 0.435 100 L N 0.810 121.940 121.223 -0.155 0.000 2.046 100 L HA -0.069 4.272 4.340 0.000 0.000 0.208 100 L C 3.058 179.829 176.870 -0.165 0.000 1.077 100 L CA 1.201 55.948 54.840 -0.156 0.000 0.747 100 L CB -0.678 41.321 42.059 -0.099 0.000 0.896 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 A N -0.030 122.717 122.820 -0.123 0.000 1.933 101 A HA -0.168 4.152 4.320 0.000 0.000 0.218 101 A C 2.522 180.054 177.584 -0.086 0.000 1.175 101 A CA 1.718 53.698 52.037 -0.094 0.000 0.628 101 A CB -0.638 18.325 19.000 -0.060 0.000 0.814 101 A HN 0.412 nan 8.150 nan 0.000 0.444 102 A N -0.406 122.357 122.820 -0.095 0.000 1.873 102 A HA -0.153 4.167 4.320 0.000 0.000 0.215 102 A C 2.291 179.871 177.584 -0.006 0.000 1.186 102 A CA 1.649 53.686 52.037 -0.000 0.000 0.616 102 A CB -0.511 18.488 19.000 -0.000 0.000 0.823 102 A HN 0.406 nan 8.150 nan 0.000 0.442 103 R N 0.226 120.626 120.500 -0.168 0.000 2.073 103 R HA -0.154 4.186 4.340 0.000 0.000 0.234 103 R C 1.272 177.322 176.300 -0.417 0.000 1.134 103 R CA 2.087 57.876 56.100 -0.519 0.000 0.952 103 R CB -0.830 28.928 30.300 -0.903 0.000 0.850 103 R HN 0.468 nan 8.270 nan 0.000 0.433 104 D N -0.053 120.179 120.400 -0.280 0.000 2.144 104 D HA -0.076 4.564 4.640 0.000 0.000 0.199 104 D C 1.914 178.140 176.300 -0.123 0.000 0.984 104 D CA 1.173 55.053 54.000 -0.200 0.000 0.834 104 D CB -0.156 40.555 40.800 -0.148 0.000 0.955 104 D HN 0.135 nan 8.370 nan 0.000 0.465 105 S N -0.204 115.455 115.700 -0.068 0.000 2.368 105 S HA -0.102 4.368 4.470 0.000 0.000 0.225 105 S C 2.263 176.911 174.600 0.080 0.000 1.030 105 S CA 0.522 58.731 58.200 0.015 0.000 0.999 105 S CB -0.093 63.135 63.200 0.046 0.000 0.844 105 S HN 0.090 nan 8.310 nan 0.000 0.459 106 V N 1.216 121.127 119.914 -0.005 0.000 2.307 106 V HA -0.119 4.001 4.120 0.000 0.000 0.245 106 V C 2.310 178.235 176.094 -0.281 0.000 1.045 106 V CA 1.384 63.545 62.300 -0.231 0.000 1.024 106 V CB -0.706 30.892 31.823 -0.375 0.000 0.651 106 V HN 0.324 nan 8.190 nan 0.000 0.449 107 V N -0.057 119.711 119.914 -0.244 0.000 2.287 107 V HA -0.265 3.855 4.120 0.000 0.000 0.248 107 V C 2.247 178.282 176.094 -0.098 0.000 1.053 107 V CA 2.031 64.214 62.300 -0.196 0.000 1.027 107 V CB -0.573 31.125 31.823 -0.209 0.000 0.646 107 V HN 0.460 nan 8.190 nan 0.000 0.447 108 L N -0.206 120.979 121.223 -0.063 0.000 2.456 108 L HA -0.055 4.285 4.340 0.000 0.000 0.224 108 L C 1.916 178.808 176.870 0.036 0.000 1.148 108 L CA 0.843 55.673 54.840 -0.016 0.000 0.825 108 L CB -0.319 41.729 42.059 -0.018 0.000 0.937 108 L HN 0.256 nan 8.230 nan 0.000 0.450 109 S N -0.673 115.070 115.700 0.072 0.000 2.557 109 S HA 0.269 4.739 4.470 0.000 0.000 0.223 109 S C 1.366 176.058 174.600 0.153 0.000 0.969 109 S CA 0.569 58.872 58.200 0.173 0.000 0.927 109 S CB 0.769 64.204 63.200 0.391 0.000 0.806 109 S HN 0.607 nan 8.310 nan 0.000 0.489 110 G N 1.105 109.949 108.800 0.074 0.000 2.176 110 G HA2 -0.162 3.798 3.960 0.000 0.000 0.232 110 G HA3 -0.162 3.798 3.960 0.000 0.000 0.232 110 G C 0.368 175.313 174.900 0.075 0.000 0.986 110 G CA -0.287 44.873 45.100 0.099 0.000 0.643 110 G HN 0.771 nan 8.290 nan 0.000 0.522 111 G N 0.224 108.935 108.800 -0.148 0.000 2.563 111 G HA2 0.704 4.664 3.960 0.000 0.000 0.283 111 G HA3 0.704 4.664 3.960 0.000 0.000 0.283 111 G C -1.766 172.767 174.900 -0.612 0.000 1.309 111 G CA -0.457 44.275 45.100 -0.613 0.000 1.022 111 G HN 0.294 nan 8.290 nan 0.000 0.501 112 P HA 0.303 nan 4.420 nan 0.000 0.274 112 P C -0.012 177.246 177.300 -0.070 0.000 1.231 112 P CA 0.016 62.899 63.100 -0.361 0.000 0.790 112 P CB 1.523 33.003 31.700 -0.367 0.000 0.951 113 G N 0.824 109.636 108.800 0.021 0.000 2.489 113 G HA2 0.737 4.697 3.960 0.000 0.000 0.327 113 G HA3 0.737 4.697 3.960 0.000 0.000 0.327 113 G C -1.830 173.193 174.900 0.205 0.000 1.189 113 G CA -0.943 44.134 45.100 -0.038 0.000 0.962 113 G HN 0.719 nan 8.290 nan 0.000 0.486 114 W N -0.179 121.076 121.300 -0.076 0.000 3.248 114 W HA 0.713 5.373 4.660 0.000 0.000 0.311 114 W C -0.898 175.595 176.519 -0.043 0.000 1.258 114 W CA -1.526 55.787 57.345 -0.054 0.000 1.191 114 W CB 1.269 30.695 29.460 -0.058 0.000 1.389 114 W HN 0.551 nan 8.180 nan 0.000 0.561 115 R N 2.005 122.580 120.500 0.126 0.000 2.242 115 R HA 0.463 4.803 4.340 0.000 0.000 0.334 115 R C -1.063 175.294 176.300 0.096 0.000 1.071 115 R CA -0.516 55.602 56.100 0.030 0.000 0.922 115 R CB 0.301 30.628 30.300 0.044 0.000 1.023 115 R HN 0.517 nan 8.270 nan 0.000 0.458 116 V N 4.649 124.554 119.914 -0.015 0.000 2.555 116 V HA 0.359 4.480 4.120 0.000 0.000 0.286 116 V C 0.507 176.635 176.094 0.056 0.000 1.044 116 V CA -0.200 62.134 62.300 0.057 0.000 1.026 116 V CB 1.032 32.832 31.823 -0.040 0.000 0.981 116 V HN 0.915 nan 8.190 nan 0.000 0.480 117 A N 6.688 129.558 122.820 0.083 0.000 2.328 117 A HA 0.767 5.088 4.320 0.000 0.000 0.284 117 A C -0.474 177.127 177.584 0.028 0.000 1.160 117 A CA -0.379 51.683 52.037 0.040 0.000 0.818 117 A CB 0.261 19.286 19.000 0.042 0.000 1.087 117 A HN 0.782 nan 8.150 nan 0.000 0.504 118 L N 1.158 122.368 121.223 -0.021 0.000 2.304 118 L HA 0.812 5.152 4.340 0.000 0.000 0.268 118 L C 1.152 177.945 176.870 -0.128 0.000 1.010 118 L CA 0.021 54.835 54.840 -0.043 0.000 0.813 118 L CB 1.895 43.926 42.059 -0.046 0.000 1.315 118 L HN 1.079 nan 8.230 nan 0.000 0.445 119 G N 0.057 108.788 108.800 -0.114 0.000 2.198 119 G HA2 -0.140 3.821 3.960 0.000 0.000 0.156 119 G HA3 -0.140 3.821 3.960 0.000 0.000 0.156 119 G C 0.075 174.974 174.900 -0.002 0.000 1.012 119 G CA -0.709 44.319 45.100 -0.120 0.000 0.692 119 G HN 0.454 nan 8.290 nan 0.000 0.492 120 R N 0.581 121.111 120.500 0.050 0.000 2.643 120 R HA 0.482 4.822 4.340 0.000 0.000 0.270 120 R C 0.114 176.460 176.300 0.077 0.000 1.061 120 R CA 0.066 56.205 56.100 0.065 0.000 1.107 120 R CB 0.564 30.918 30.300 0.090 0.000 0.999 120 R HN -0.032 nan 8.270 nan 0.000 0.460 121 K N 1.565 122.001 120.400 0.059 0.000 2.118 121 K HA 0.231 4.551 4.320 0.000 0.000 0.254 121 K C -0.662 175.971 176.600 0.054 0.000 0.961 121 K CA -0.698 55.623 56.287 0.057 0.000 0.876 121 K CB 1.223 33.747 32.500 0.040 0.000 1.077 121 K HN 0.475 nan 8.250 nan 0.000 0.440 122 D N 0.782 121.212 120.400 0.051 0.000 2.264 122 D HA 0.208 4.848 4.640 0.000 0.000 0.250 122 D C 0.525 176.844 176.300 0.032 0.000 1.113 122 D CA -0.035 53.991 54.000 0.044 0.000 0.871 122 D CB 1.227 42.052 40.800 0.041 0.000 1.167 122 D HN 0.567 nan 8.370 nan 0.000 0.447 123 G N 0.776 109.594 108.800 0.029 0.000 2.667 123 G HA2 0.270 4.230 3.960 0.000 0.000 0.250 123 G HA3 0.270 4.230 3.960 0.000 0.000 0.250 123 G C 0.880 175.789 174.900 0.014 0.000 1.212 123 G CA -0.426 44.685 45.100 0.019 0.000 0.874 123 G HN 0.505 nan 8.290 nan 0.000 0.561 124 L N -0.311 120.917 121.223 0.008 0.000 2.640 124 L HA 0.269 4.609 4.340 0.000 0.000 0.230 124 L C 0.316 177.186 176.870 0.000 0.000 1.123 124 L CA -0.085 54.757 54.840 0.005 0.000 0.900 124 L CB -0.123 41.938 42.059 0.004 0.000 1.146 124 L HN 0.400 nan 8.230 nan 0.000 0.484 125 V N -4.139 115.775 119.914 -0.000 0.000 3.147 125 V HA 0.888 5.008 4.120 0.000 0.000 0.306 125 V C -0.518 175.573 176.094 -0.005 0.000 1.209 125 V CA -0.950 61.347 62.300 -0.004 0.000 1.023 125 V CB 1.593 33.413 31.823 -0.005 0.000 1.059 125 V HN -0.067 nan 8.190 nan 0.000 0.435 126 A N 1.721 124.535 122.820 -0.010 0.000 2.279 126 A HA 0.794 5.114 4.320 0.000 0.000 0.303 126 A C -0.019 177.558 177.584 -0.011 0.000 1.108 126 A CA -0.461 51.569 52.037 -0.012 0.000 0.830 126 A CB 0.825 19.813 19.000 -0.020 0.000 1.106 126 A HN 1.081 nan 8.150 nan 0.000 0.493 127 N N 0.721 119.414 118.700 -0.012 0.000 2.762 127 N HA 0.105 4.845 4.740 0.000 0.000 0.252 127 N C 0.463 175.964 175.510 -0.016 0.000 1.269 127 N CA -0.193 52.849 53.050 -0.013 0.000 0.799 127 N CB 1.097 39.576 38.487 -0.013 0.000 1.173 127 N HN 0.797 nan 8.380 nan 0.000 0.516 128 Q N 1.381 121.173 119.800 -0.014 0.000 2.096 128 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 128 Q C 1.430 177.422 176.000 -0.013 0.000 0.982 128 Q CA 1.371 57.166 55.803 -0.014 0.000 0.850 128 Q CB 0.056 28.788 28.738 -0.010 0.000 0.901 128 Q HN 0.617 nan 8.270 nan 0.000 0.422 129 N N -0.559 118.136 118.700 -0.009 0.000 2.069 129 N HA -0.192 4.548 4.740 0.000 0.000 0.191 129 N C 1.860 177.365 175.510 -0.008 0.000 1.031 129 N CA 1.567 54.614 53.050 -0.005 0.000 0.852 129 N CB -0.156 38.330 38.487 -0.003 0.000 1.018 129 N HN 0.140 nan 8.380 nan 0.000 0.423 130 S N -0.058 115.634 115.700 -0.014 0.000 2.402 130 S HA 0.004 4.474 4.470 0.000 0.000 0.229 130 S C 1.998 176.578 174.600 -0.034 0.000 1.021 130 S CA 1.077 59.266 58.200 -0.017 0.000 0.974 130 S CB -0.304 62.884 63.200 -0.020 0.000 0.800 130 S HN 0.492 nan 8.310 nan 0.000 0.484 131 A N 1.972 124.764 122.820 -0.047 0.000 1.972 131 A HA -0.054 4.266 4.320 0.000 0.000 0.219 131 A C 1.898 179.433 177.584 -0.082 0.000 1.169 131 A CA 1.514 53.498 52.037 -0.089 0.000 0.635 131 A CB -0.709 18.249 19.000 -0.071 0.000 0.810 131 A HN 0.608 nan 8.150 nan 0.000 0.446 132 N N 0.081 118.760 118.700 -0.036 0.000 2.520 132 N HA -0.111 4.629 4.740 0.000 0.000 0.185 132 N C 1.077 176.585 175.510 -0.003 0.000 1.068 132 N CA 1.107 54.149 53.050 -0.013 0.000 0.911 132 N CB -0.410 38.080 38.487 0.006 0.000 0.961 132 N HN 0.617 nan 8.380 nan 0.000 0.446 133 N N 0.172 118.868 118.700 -0.008 0.000 2.270 133 N HA 0.132 4.873 4.740 0.000 0.000 0.198 133 N C -0.137 175.389 175.510 0.026 0.000 1.117 133 N CA -0.109 52.953 53.050 0.020 0.000 0.845 133 N CB 0.240 38.742 38.487 0.026 0.000 0.980 133 N HN 0.082 nan 8.380 nan 0.000 0.486 134 L N 1.054 122.251 121.223 -0.045 0.000 2.492 134 L HA 0.173 4.513 4.340 0.000 0.000 0.280 134 L C -1.723 175.165 176.870 0.030 0.000 1.240 134 L CA -1.446 53.340 54.840 -0.090 0.000 0.831 134 L CB -0.021 41.804 42.059 -0.389 0.000 1.100 134 L HN 0.063 nan 8.230 nan 0.000 0.505 135 P HA -0.028 nan 4.420 nan 0.000 0.265 135 P C -0.908 176.486 177.300 0.156 0.000 1.187 135 P CA 0.241 63.469 63.100 0.214 0.000 0.766 135 P CB 0.750 32.666 31.700 0.359 0.000 0.820 136 S N 3.487 119.267 115.700 0.134 0.000 2.501 136 S HA 0.472 4.942 4.470 0.000 0.000 0.301 136 S C -1.668 172.939 174.600 0.010 0.000 1.096 136 S CA -2.076 56.162 58.200 0.063 0.000 1.063 136 S CB 0.787 64.051 63.200 0.107 0.000 1.042 136 S HN 0.271 nan 8.310 nan 0.000 0.494 137 P HA 0.037 nan 4.420 nan 0.000 0.230 137 P C 0.644 177.861 177.300 -0.139 0.000 1.158 137 P CA 0.886 63.861 63.100 -0.208 0.000 0.769 137 P CB -0.109 31.358 31.700 -0.388 0.000 0.807 138 F N 0.700 120.743 119.950 0.154 0.000 2.746 138 F HA 0.128 4.655 4.527 0.000 0.000 0.297 138 F C 1.438 177.313 175.800 0.125 0.000 1.113 138 F CA -0.691 57.397 58.000 0.146 0.000 1.367 138 F CB 0.016 39.087 39.000 0.120 0.000 1.111 138 F HN -0.063 nan 8.300 nan 0.000 0.590 139 E N 1.906 122.260 120.200 0.256 0.000 2.318 139 E HA 0.324 4.674 4.350 0.000 0.000 0.265 139 E C -2.614 174.082 176.600 0.162 0.000 1.069 139 E CA -2.278 54.237 56.400 0.192 0.000 0.893 139 E CB 0.080 29.878 29.700 0.164 0.000 1.076 139 E HN -0.092 nan 8.360 nan 0.000 0.414 140 P HA -0.063 nan 4.420 nan 0.000 0.270 140 P C 0.418 177.779 177.300 0.101 0.000 1.223 140 P CA -0.462 62.704 63.100 0.110 0.000 0.785 140 P CB 0.439 32.191 31.700 0.086 0.000 0.923 141 L N 2.499 123.773 121.223 0.085 0.000 2.079 141 L HA -0.202 4.138 4.340 0.000 0.000 0.210 141 L C 1.727 178.634 176.870 0.061 0.000 1.081 141 L CA 2.112 56.992 54.840 0.067 0.000 0.752 141 L CB -1.263 40.825 42.059 0.049 0.000 0.896 141 L HN 0.474 nan 8.230 nan 0.000 0.433 142 D N -0.705 119.730 120.400 0.059 0.000 2.144 142 D HA -0.197 4.443 4.640 0.000 0.000 0.199 142 D C 1.862 178.209 176.300 0.079 0.000 0.984 142 D CA 1.303 55.338 54.000 0.058 0.000 0.834 142 D CB -0.335 40.494 40.800 0.048 0.000 0.955 142 D HN 0.435 nan 8.370 nan 0.000 0.465 143 A N 0.986 123.861 122.820 0.092 0.000 1.930 143 A HA -0.000 4.320 4.320 0.000 0.000 0.217 143 A C 2.551 180.227 177.584 0.153 0.000 1.175 143 A CA 0.800 52.905 52.037 0.113 0.000 0.627 143 A CB -0.648 18.419 19.000 0.111 0.000 0.815 143 A HN 0.260 nan 8.150 nan 0.000 0.443 144 I N -0.371 120.292 120.570 0.156 0.000 2.252 144 I HA -0.226 3.944 4.170 0.000 0.000 0.245 144 I C 2.249 178.514 176.117 0.247 0.000 1.102 144 I CA 1.167 62.597 61.300 0.217 0.000 1.385 144 I CB -0.322 37.770 38.000 0.154 0.000 1.064 144 I HN 0.283 nan 8.210 nan 0.000 0.414 145 I N 0.966 121.609 120.570 0.121 0.000 2.208 145 I HA -0.301 3.869 4.170 0.000 0.000 0.245 145 I C 2.809 179.042 176.117 0.193 0.000 1.097 145 I CA 1.373 62.732 61.300 0.097 0.000 1.363 145 I CB -0.461 37.562 38.000 0.039 0.000 1.051 145 I HN 0.190 nan 8.210 nan 0.000 0.413 146 A N 0.702 123.621 122.820 0.165 0.000 1.933 146 A HA -0.226 4.094 4.320 0.000 0.000 0.218 146 A C 2.293 179.993 177.584 0.192 0.000 1.175 146 A CA 1.604 53.730 52.037 0.149 0.000 0.628 146 A CB -0.428 18.639 19.000 0.111 0.000 0.814 146 A HN 0.337 nan 8.150 nan 0.000 0.444 147 K N -1.651 118.912 120.400 0.273 0.000 2.148 147 K HA -0.061 4.259 4.320 0.000 0.000 0.204 147 K C 1.509 178.305 176.600 0.328 0.000 1.050 147 K CA 1.281 57.746 56.287 0.297 0.000 0.942 147 K CB -0.252 32.469 32.500 0.369 0.000 0.724 147 K HN 0.486 nan 8.250 nan 0.000 0.446 148 F N 0.293 120.375 119.950 0.219 0.000 2.187 148 F HA -0.127 4.400 4.527 0.000 0.000 0.295 148 F C 2.185 178.004 175.800 0.032 0.000 1.091 148 F CA 0.637 58.750 58.000 0.188 0.000 1.308 148 F CB -0.520 38.615 39.000 0.225 0.000 1.030 148 F HN -0.272 nan 8.300 nan 0.000 0.487 149 V N -0.044 120.011 119.914 0.236 0.000 2.490 149 V HA -0.302 3.818 4.120 0.000 0.000 0.250 149 V C 2.523 178.640 176.094 0.039 0.000 1.061 149 V CA 1.635 64.002 62.300 0.113 0.000 1.064 149 V CB -1.369 30.512 31.823 0.097 0.000 0.670 149 V HN 0.347 nan 8.190 nan 0.000 0.461 150 A N 0.320 123.156 122.820 0.028 0.000 2.070 150 A HA -0.072 4.248 4.320 0.000 0.000 0.220 150 A C 1.877 179.399 177.584 -0.104 0.000 1.159 150 A CA 1.802 53.824 52.037 -0.025 0.000 0.656 150 A CB -0.380 18.614 19.000 -0.010 0.000 0.800 150 A HN 0.808 nan 8.150 nan 0.000 0.453 151 V N -4.503 115.297 119.914 -0.190 0.000 3.043 151 V HA 0.281 4.401 4.120 0.000 0.000 0.357 151 V C 0.056 176.040 176.094 -0.184 0.000 1.372 151 V CA -0.093 62.038 62.300 -0.282 0.000 1.214 151 V CB -1.133 30.314 31.823 -0.627 0.000 1.224 151 V HN 0.483 nan 8.190 nan 0.000 0.507 152 N N 0.308 118.955 118.700 -0.087 0.000 2.776 152 N HA -0.154 4.587 4.740 0.000 0.000 0.250 152 N C -0.195 175.313 175.510 -0.003 0.000 1.112 152 N CA 1.006 54.034 53.050 -0.037 0.000 0.733 152 N CB -1.422 37.039 38.487 -0.044 0.000 1.097 152 N HN 0.602 nan 8.380 nan 0.000 0.558 153 L N 0.101 121.345 121.223 0.035 0.000 2.331 153 L HA 0.518 4.858 4.340 0.000 0.000 0.268 153 L C 0.796 177.775 176.870 0.181 0.000 1.015 153 L CA -0.850 54.072 54.840 0.137 0.000 0.807 153 L CB 1.279 43.497 42.059 0.264 0.000 1.293 153 L HN 0.191 nan 8.230 nan 0.000 0.451 154 N N -0.795 118.013 118.700 0.179 0.000 3.038 154 N HA 0.261 5.001 4.740 0.000 0.000 0.307 154 N C 0.408 175.958 175.510 0.066 0.000 1.441 154 N CA -0.873 52.247 53.050 0.117 0.000 0.772 154 N CB 0.828 39.356 38.487 0.068 0.000 1.651 154 N HN 0.626 nan 8.380 nan 0.000 0.593 155 I N -0.496 120.086 120.570 0.020 0.000 2.248 155 I HA -0.290 3.880 4.170 0.000 0.000 0.248 155 I C 0.994 177.097 176.117 -0.023 0.000 1.107 155 I CA 1.742 63.024 61.300 -0.030 0.000 1.373 155 I CB -0.192 37.797 38.000 -0.018 0.000 1.055 155 I HN 0.651 nan 8.210 nan 0.000 0.418 156 T N 0.493 115.059 114.554 0.021 0.000 2.821 156 T HA -0.151 4.200 4.350 0.000 0.000 0.267 156 T C 1.457 176.215 174.700 0.097 0.000 1.046 156 T CA 1.493 63.629 62.100 0.060 0.000 1.139 156 T CB -0.316 68.594 68.868 0.069 0.000 0.871 156 T HN 0.447 nan 8.240 nan 0.000 0.454 157 D N 1.040 121.492 120.400 0.087 0.000 2.144 157 D HA -0.060 4.580 4.640 0.000 0.000 0.199 157 D C 2.285 178.620 176.300 0.059 0.000 0.984 157 D CA 0.684 54.765 54.000 0.135 0.000 0.834 157 D CB -0.418 40.535 40.800 0.255 0.000 0.955 157 D HN 0.217 nan 8.370 nan 0.000 0.465 158 V N 1.193 120.974 119.914 -0.223 0.000 2.255 158 V HA -0.238 3.882 4.120 0.000 0.000 0.247 158 V C 2.752 178.750 176.094 -0.160 0.000 1.051 158 V CA 1.282 63.217 62.300 -0.608 0.000 1.018 158 V CB -0.564 30.869 31.823 -0.649 0.000 0.641 158 V HN 0.052 nan 8.190 nan 0.000 0.445 159 V N 0.137 120.069 119.914 0.031 0.000 2.307 159 V HA -0.220 3.900 4.120 0.000 0.000 0.245 159 V C 2.674 179.062 176.094 0.490 0.000 1.045 159 V CA 1.981 64.433 62.300 0.253 0.000 1.024 159 V CB -1.214 30.737 31.823 0.213 0.000 0.651 159 V HN 0.552 nan 8.190 nan 0.000 0.449 160 A N -0.082 123.024 122.820 0.477 0.000 1.877 160 A HA -0.131 4.190 4.320 0.000 0.000 0.216 160 A C 2.197 180.136 177.584 0.591 0.000 1.186 160 A CA 1.761 54.129 52.037 0.553 0.000 0.620 160 A CB -0.590 18.625 19.000 0.357 0.000 0.822 160 A HN 0.496 nan 8.150 nan 0.000 0.443 161 L N -0.303 121.107 121.223 0.313 0.000 2.201 161 L HA -0.101 4.239 4.340 0.000 0.000 0.212 161 L C 2.541 179.444 176.870 0.056 0.000 1.105 161 L CA 1.065 56.041 54.840 0.227 0.000 0.775 161 L CB -0.327 41.788 42.059 0.093 0.000 0.913 161 L HN 0.286 nan 8.230 nan 0.000 0.440 162 S N 0.193 115.864 115.700 -0.048 0.000 2.474 162 S HA -0.086 4.384 4.470 0.000 0.000 0.235 162 S C 1.991 176.127 174.600 -0.773 0.000 0.997 162 S CA 0.948 58.911 58.200 -0.395 0.000 0.949 162 S CB -0.295 62.820 63.200 -0.141 0.000 0.766 162 S HN 0.618 nan 8.310 nan 0.000 0.517 163 G N 1.085 109.692 108.800 -0.320 0.000 2.535 163 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 163 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 163 G C 1.319 175.857 174.900 -0.603 0.000 1.122 163 G CA 0.655 45.380 45.100 -0.625 0.000 0.769 163 G HN 0.554 nan 8.290 nan 0.000 0.549 164 A N 0.067 122.721 122.820 -0.278 0.000 2.172 164 A HA -0.004 4.317 4.320 0.000 0.000 0.216 164 A C 1.651 179.185 177.584 -0.082 0.000 1.154 164 A CA 0.761 52.750 52.037 -0.080 0.000 0.701 164 A CB -0.635 18.521 19.000 0.260 0.000 0.789 164 A HN 0.628 nan 8.150 nan 0.000 0.465 165 H N -1.452 117.325 119.070 -0.488 0.000 2.556 165 H HA 0.027 4.583 4.556 0.000 0.000 0.273 165 H C 1.757 176.908 175.328 -0.295 0.000 1.030 165 H CA 0.425 56.265 56.048 -0.347 0.000 1.156 165 H CB 0.152 29.661 29.762 -0.421 0.000 1.326 165 H HN 0.443 nan 8.280 nan 0.000 0.609 166 T N 0.427 114.764 114.554 -0.362 0.000 3.085 166 T HA 0.002 4.352 4.350 0.000 0.000 0.263 166 T C 0.279 174.924 174.700 -0.092 0.000 1.127 166 T CA 0.260 62.159 62.100 -0.336 0.000 1.103 166 T CB -0.071 68.374 68.868 -0.706 0.000 0.921 166 T HN 0.431 nan 8.240 nan 0.000 0.510 167 F N -2.242 117.657 119.950 -0.085 0.000 2.685 167 F HA 0.646 5.173 4.527 0.000 0.000 0.315 167 F C 0.193 175.993 175.800 0.001 0.000 1.126 167 F CA -0.854 57.138 58.000 -0.013 0.000 0.950 167 F CB 0.947 39.975 39.000 0.047 0.000 1.360 167 F HN 0.168 nan 8.300 nan 0.000 0.469 168 G N 1.529 110.392 108.800 0.105 0.000 2.655 168 G HA2 0.132 4.092 3.960 0.000 0.000 0.680 168 G HA3 0.132 4.092 3.960 0.000 0.000 0.680 168 G C -1.980 172.915 174.900 -0.010 0.000 1.302 168 G CA -0.859 44.219 45.100 -0.037 0.000 0.872 168 G HN 0.848 nan 8.290 nan 0.000 0.540 169 Q N -0.870 118.911 119.800 -0.031 0.000 2.445 169 Q HA 0.821 5.161 4.340 0.000 0.000 0.281 169 Q C -0.054 175.941 176.000 -0.008 0.000 1.101 169 Q CA -0.261 55.535 55.803 -0.012 0.000 0.833 169 Q CB 2.200 30.938 28.738 0.000 0.000 1.416 169 Q HN 1.960 nan 8.270 nan 0.000 0.451 170 A N 0.931 123.781 122.820 0.051 0.000 2.459 170 A HA 0.514 4.834 4.320 0.000 0.000 0.296 170 A C -0.863 176.860 177.584 0.232 0.000 1.039 170 A CA -0.864 51.241 52.037 0.113 0.000 0.698 170 A CB 1.090 20.161 19.000 0.119 0.000 1.261 170 A HN 0.666 nan 8.150 nan 0.000 0.405 171 K N 0.637 121.116 120.400 0.131 0.000 2.202 171 K HA 0.352 4.672 4.320 0.000 0.000 0.264 171 K C 0.694 177.205 176.600 -0.149 0.000 1.010 171 K CA -0.236 56.081 56.287 0.050 0.000 0.940 171 K CB 0.634 33.140 32.500 0.010 0.000 0.983 171 K HN 0.422 nan 8.250 nan 0.000 0.475 172 c N 1.788 120.211 118.600 -0.297 0.000 2.391 172 c HA -0.237 4.333 4.570 0.000 0.000 0.276 172 c C 2.841 176.555 174.090 -0.628 0.000 1.217 172 c CA 1.687 57.562 56.329 -0.756 0.000 1.766 172 c CB -1.561 40.762 42.510 -0.310 0.000 2.046 172 c HN 1.014 nan 8.230 nan 0.000 0.475 173 A N 0.466 123.141 122.820 -0.241 0.000 2.032 173 A HA -0.114 4.206 4.320 0.000 0.000 0.221 173 A C 2.011 179.630 177.584 0.058 0.000 1.165 173 A CA 2.220 54.216 52.037 -0.068 0.000 0.645 173 A CB -0.594 18.411 19.000 0.008 0.000 0.807 173 A HN 0.834 nan 8.150 nan 0.000 0.453 174 V N -4.154 115.762 119.914 0.004 0.000 3.647 174 V HA 0.347 4.467 4.120 0.000 0.000 0.279 174 V C 1.107 177.357 176.094 0.261 0.000 1.314 174 V CA 0.903 63.285 62.300 0.137 0.000 1.125 174 V CB -1.098 30.728 31.823 0.006 0.000 0.907 174 V HN 0.776 nan 8.190 nan 0.000 0.434 175 F N -0.559 119.514 119.950 0.205 0.000 3.021 175 F HA 0.394 4.922 4.527 0.000 0.000 0.376 175 F C 1.756 177.646 175.800 0.149 0.000 1.075 175 F CA 0.276 58.378 58.000 0.171 0.000 1.073 175 F CB -0.696 38.339 39.000 0.058 0.000 1.243 175 F HN 0.018 nan 8.300 nan 0.000 0.540 176 S N 1.445 117.048 115.700 -0.162 0.000 2.442 176 S HA -0.243 4.227 4.470 0.000 0.000 0.236 176 S C 1.682 176.401 174.600 0.199 0.000 1.007 176 S CA 1.240 59.455 58.200 0.024 0.000 0.965 176 S CB -1.134 62.052 63.200 -0.023 0.000 0.773 176 S HN 0.675 nan 8.310 nan 0.000 0.504 177 N N 2.315 121.147 118.700 0.220 0.000 2.443 177 N HA -0.165 4.575 4.740 0.000 0.000 0.184 177 N C 1.443 177.168 175.510 0.358 0.000 1.037 177 N CA 0.877 54.086 53.050 0.264 0.000 0.896 177 N CB -0.536 38.074 38.487 0.206 0.000 0.959 177 N HN 0.558 nan 8.380 nan 0.000 0.442 178 R N 0.003 120.640 120.500 0.228 0.000 2.276 178 R HA 0.268 4.608 4.340 0.000 0.000 0.196 178 R C 1.881 178.118 176.300 -0.104 0.000 0.961 178 R CA 0.158 56.215 56.100 -0.072 0.000 1.024 178 R CB 0.069 30.234 30.300 -0.226 0.000 0.940 178 R HN 0.243 nan 8.270 nan 0.000 0.480 179 L N -1.088 120.079 121.223 -0.094 0.000 2.307 179 L HA 0.121 4.461 4.340 0.000 0.000 0.211 179 L C 1.121 177.573 176.870 -0.696 0.000 1.099 179 L CA 0.998 55.566 54.840 -0.453 0.000 0.816 179 L CB 0.016 41.646 42.059 -0.715 0.000 0.952 179 L HN 0.092 nan 8.230 nan 0.000 0.455 180 F N -1.631 118.369 119.950 0.084 0.000 2.495 180 F HA 0.208 4.735 4.527 0.000 0.000 0.272 180 F C 0.859 176.709 175.800 0.082 0.000 0.919 180 F CA -0.396 57.645 58.000 0.069 0.000 1.178 180 F CB 0.287 39.318 39.000 0.052 0.000 1.030 180 F HN -0.093 nan 8.300 nan 0.000 0.777 181 N N -0.096 118.782 118.700 0.297 0.000 2.725 181 N HA 0.095 4.835 4.740 0.000 0.000 0.248 181 N C -0.013 175.630 175.510 0.221 0.000 1.402 181 N CA -0.318 52.856 53.050 0.206 0.000 0.766 181 N CB -0.077 38.499 38.487 0.149 0.000 1.223 181 N HN 0.073 nan 8.380 nan 0.000 0.515 182 F N 1.841 121.828 119.950 0.062 0.000 2.234 182 F HA -0.006 4.521 4.527 0.000 0.000 0.299 182 F C 1.876 177.697 175.800 0.034 0.000 1.087 182 F CA 2.079 60.109 58.000 0.049 0.000 1.340 182 F CB 0.173 39.201 39.000 0.046 0.000 1.031 182 F HN 0.459 nan 8.300 nan 0.000 0.500 183 T N -4.493 110.042 114.554 -0.031 0.000 3.004 183 T HA 0.468 4.818 4.350 0.000 0.000 0.266 183 T C 1.417 176.079 174.700 -0.063 0.000 0.986 183 T CA 0.403 62.413 62.100 -0.149 0.000 0.902 183 T CB 0.373 69.188 68.868 -0.088 0.000 1.118 183 T HN 0.485 nan 8.240 nan 0.000 0.522 184 G N 0.991 109.786 108.800 -0.007 0.000 2.218 184 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 184 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 184 G C 1.045 175.956 174.900 0.019 0.000 0.994 184 G CA -0.035 45.065 45.100 0.001 0.000 0.637 184 G HN 1.109 nan 8.290 nan 0.000 0.505 185 A N 0.417 123.256 122.820 0.032 0.000 2.238 185 A HA 0.548 4.868 4.320 0.000 0.000 0.208 185 A C 2.501 180.116 177.584 0.052 0.000 1.177 185 A CA 1.919 53.979 52.037 0.038 0.000 0.804 185 A CB -0.585 18.441 19.000 0.044 0.000 0.823 185 A HN 2.445 nan 8.150 nan 0.000 0.482 186 G N -0.851 107.989 108.800 0.066 0.000 2.136 186 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 186 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 186 G C -0.187 174.770 174.900 0.095 0.000 0.989 186 G CA 0.315 45.462 45.100 0.079 0.000 0.682 186 G HN 0.694 nan 8.290 nan 0.000 0.522 187 N N 0.173 118.935 118.700 0.105 0.000 2.380 187 N HA 0.663 5.403 4.740 0.000 0.000 0.290 187 N C -2.928 172.651 175.510 0.116 0.000 1.236 187 N CA -1.974 51.133 53.050 0.096 0.000 0.780 187 N CB 2.261 40.794 38.487 0.075 0.000 1.438 187 N HN 0.005 nan 8.380 nan 0.000 0.491 188 P HA 0.009 nan 4.420 nan 0.000 0.274 188 P C -0.905 176.391 177.300 -0.006 0.000 1.260 188 P CA -0.189 62.907 63.100 -0.006 0.000 0.793 188 P CB 0.388 32.031 31.700 -0.095 0.000 1.048 189 D N 0.305 120.583 120.400 -0.204 0.000 2.434 189 D HA 0.006 4.646 4.640 0.000 0.000 0.252 189 D C 1.003 177.210 176.300 -0.155 0.000 1.185 189 D CA 0.209 53.967 54.000 -0.403 0.000 0.886 189 D CB 0.635 40.844 40.800 -0.985 0.000 1.148 189 D HN 0.295 nan 8.370 nan 0.000 0.483 190 A N 3.191 125.996 122.820 -0.025 0.000 2.125 190 A HA -0.140 4.180 4.320 0.000 0.000 0.219 190 A C 1.888 179.455 177.584 -0.029 0.000 1.156 190 A CA 1.818 53.851 52.037 -0.007 0.000 0.671 190 A CB -0.556 18.467 19.000 0.039 0.000 0.794 190 A HN 0.695 nan 8.150 nan 0.000 0.459 191 T N -2.987 111.536 114.554 -0.052 0.000 3.129 191 T HA 0.306 4.656 4.350 0.000 0.000 0.251 191 T C 0.355 175.012 174.700 -0.073 0.000 1.117 191 T CA -0.071 62.007 62.100 -0.037 0.000 1.034 191 T CB -0.321 68.541 68.868 -0.011 0.000 0.968 191 T HN 0.139 nan 8.240 nan 0.000 0.526 192 L N 2.959 124.113 121.223 -0.114 0.000 2.281 192 L HA 0.389 4.729 4.340 0.000 0.000 0.285 192 L C 0.239 177.048 176.870 -0.102 0.000 1.074 192 L CA -0.743 54.020 54.840 -0.129 0.000 0.817 192 L CB 0.629 42.587 42.059 -0.168 0.000 1.168 192 L HN 0.129 nan 8.230 nan 0.000 0.434 193 E N 2.538 122.678 120.200 -0.100 0.000 2.465 193 E HA -0.080 4.270 4.350 0.000 0.000 0.260 193 E C 0.783 177.333 176.600 -0.083 0.000 0.980 193 E CA 0.710 57.059 56.400 -0.085 0.000 0.927 193 E CB 1.137 30.781 29.700 -0.094 0.000 0.934 193 E HN 0.862 nan 8.360 nan 0.000 0.459 194 T N 0.766 115.280 114.554 -0.065 0.000 2.737 194 T HA -0.255 4.096 4.350 0.000 0.000 0.269 194 T C 1.843 176.508 174.700 -0.058 0.000 1.040 194 T CA 1.889 63.954 62.100 -0.059 0.000 1.142 194 T CB -0.329 68.514 68.868 -0.042 0.000 0.861 194 T HN 0.424 nan 8.240 nan 0.000 0.456 195 S N 2.038 117.704 115.700 -0.057 0.000 2.368 195 S HA -0.023 4.447 4.470 0.000 0.000 0.224 195 S C 2.030 176.592 174.600 -0.062 0.000 1.029 195 S CA 0.999 59.167 58.200 -0.052 0.000 0.988 195 S CB -0.871 62.299 63.200 -0.050 0.000 0.838 195 S HN 0.372 nan 8.310 nan 0.000 0.462 196 L N 1.279 122.453 121.223 -0.080 0.000 2.056 196 L HA 0.155 4.495 4.340 0.000 0.000 0.207 196 L C 2.272 179.083 176.870 -0.098 0.000 1.078 196 L CA 1.510 56.292 54.840 -0.097 0.000 0.749 196 L CB -1.079 40.904 42.059 -0.125 0.000 0.901 196 L HN 0.420 nan 8.230 nan 0.000 0.433 197 L N -0.909 120.253 121.223 -0.101 0.000 2.013 197 L HA -0.224 4.117 4.340 0.000 0.000 0.212 197 L C 2.667 179.481 176.870 -0.094 0.000 1.073 197 L CA 2.303 57.075 54.840 -0.113 0.000 0.753 197 L CB -1.230 40.760 42.059 -0.114 0.000 0.890 197 L HN 0.453 nan 8.230 nan 0.000 0.432 198 S N -0.452 115.209 115.700 -0.065 0.000 2.359 198 S HA -0.206 4.264 4.470 0.000 0.000 0.224 198 S C 1.878 176.466 174.600 -0.020 0.000 1.035 198 S CA 1.612 59.789 58.200 -0.038 0.000 1.018 198 S CB -0.502 62.683 63.200 -0.026 0.000 0.876 198 S HN 0.690 nan 8.310 nan 0.000 0.448 199 N N 1.324 120.009 118.700 -0.026 0.000 2.120 199 N HA -0.031 4.709 4.740 0.000 0.000 0.188 199 N C 1.881 177.398 175.510 0.012 0.000 1.024 199 N CA 1.361 54.405 53.050 -0.010 0.000 0.852 199 N CB -0.529 37.942 38.487 -0.026 0.000 1.003 199 N HN 0.418 nan 8.380 nan 0.000 0.424 200 L N 1.420 122.641 121.223 -0.003 0.000 2.093 200 L HA -0.150 4.190 4.340 0.000 0.000 0.208 200 L C 2.386 179.314 176.870 0.096 0.000 1.085 200 L CA 1.052 55.931 54.840 0.064 0.000 0.755 200 L CB -0.433 41.649 42.059 0.038 0.000 0.904 200 L HN 0.169 nan 8.230 nan 0.000 0.435 201 Q N -0.746 119.062 119.800 0.014 0.000 2.170 201 Q HA -0.158 4.183 4.340 0.000 0.000 0.203 201 Q C 2.118 178.217 176.000 0.166 0.000 0.976 201 Q CA 1.790 57.626 55.803 0.055 0.000 0.858 201 Q CB -0.133 28.587 28.738 -0.030 0.000 0.907 201 Q HN 0.470 nan 8.270 nan 0.000 0.433 202 T N 0.109 114.724 114.554 0.102 0.000 2.857 202 T HA -0.056 4.294 4.350 0.000 0.000 0.266 202 T C 1.963 176.722 174.700 0.098 0.000 1.048 202 T CA 0.893 63.048 62.100 0.093 0.000 1.139 202 T CB 0.033 68.936 68.868 0.058 0.000 0.874 202 T HN 0.046 nan 8.240 nan 0.000 0.455 203 V N 0.602 120.580 119.914 0.106 0.000 2.548 203 V HA -0.051 4.069 4.120 0.000 0.000 0.249 203 V C 1.322 177.492 176.094 0.125 0.000 1.055 203 V CA 0.844 63.212 62.300 0.113 0.000 1.065 203 V CB -0.337 31.569 31.823 0.139 0.000 0.681 203 V HN 0.481 nan 8.190 nan 0.000 0.462 204 c N 2.022 120.721 118.600 0.165 0.000 3.094 204 c HA 0.373 4.943 4.570 0.000 0.000 0.262 204 c C -2.085 172.150 174.090 0.241 0.000 1.459 204 c CA -1.508 54.916 56.329 0.159 0.000 1.570 204 c CB -0.812 41.776 42.510 0.130 0.000 2.056 204 c HN 0.390 nan 8.230 nan 0.000 0.499 205 P HA 0.106 nan 4.420 nan 0.000 0.269 205 P C -0.221 177.053 177.300 -0.044 0.000 1.209 205 P CA 0.298 63.467 63.100 0.116 0.000 0.776 205 P CB 0.965 32.702 31.700 0.062 0.000 0.876 206 L N 1.950 122.995 121.223 -0.297 0.000 2.540 206 L HA 0.099 4.439 4.340 0.000 0.000 0.276 206 L C 1.861 178.630 176.870 -0.168 0.000 1.212 206 L CA 1.254 55.882 54.840 -0.354 0.000 0.893 206 L CB -0.861 40.861 42.059 -0.561 0.000 1.138 206 L HN 0.862 nan 8.230 nan 0.000 0.491 207 G N 2.043 110.773 108.800 -0.117 0.000 2.179 207 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 207 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 207 G C 0.525 175.399 174.900 -0.044 0.000 0.977 207 G CA -0.020 45.037 45.100 -0.072 0.000 0.641 207 G HN 1.026 nan 8.290 nan 0.000 0.533 208 G N -0.325 108.454 108.800 -0.035 0.000 2.510 208 G HA2 0.432 4.392 3.960 0.000 0.000 0.280 208 G HA3 0.432 4.392 3.960 0.000 0.000 0.280 208 G C 0.102 174.996 174.900 -0.009 0.000 1.386 208 G CA 0.170 45.262 45.100 -0.014 0.000 1.047 208 G HN 0.544 nan 8.290 nan 0.000 0.527 209 N N -0.144 118.555 118.700 -0.001 0.000 2.399 209 N HA 0.045 4.785 4.740 0.000 0.000 0.259 209 N C 1.530 177.037 175.510 -0.005 0.000 1.160 209 N CA 0.338 53.387 53.050 -0.000 0.000 0.946 209 N CB 0.912 39.403 38.487 0.006 0.000 1.156 209 N HN 0.317 nan 8.380 nan 0.000 0.489 210 S N 2.473 118.165 115.700 -0.014 0.000 2.603 210 S HA 0.031 4.502 4.470 0.000 0.000 0.229 210 S C 0.847 175.428 174.600 -0.031 0.000 0.972 210 S CA 0.145 58.326 58.200 -0.032 0.000 0.935 210 S CB -0.051 63.132 63.200 -0.029 0.000 0.769 210 S HN 0.505 nan 8.310 nan 0.000 0.536 211 N N 1.028 119.723 118.700 -0.009 0.000 2.336 211 N HA 0.239 4.979 4.740 0.000 0.000 0.189 211 N C 0.016 175.532 175.510 0.010 0.000 1.113 211 N CA 0.021 53.072 53.050 0.002 0.000 0.858 211 N CB 0.067 38.560 38.487 0.010 0.000 0.970 211 N HN 0.384 nan 8.380 nan 0.000 0.471 212 I N 1.939 122.516 120.570 0.012 0.000 2.754 212 I HA -0.027 4.143 4.170 0.000 0.000 0.285 212 I C 1.289 177.436 176.117 0.051 0.000 1.166 212 I CA 0.469 61.788 61.300 0.030 0.000 1.417 212 I CB 0.502 38.523 38.000 0.036 0.000 1.382 212 I HN 0.035 nan 8.210 nan 0.000 0.588 213 T N 2.406 117.002 114.554 0.071 0.000 2.940 213 T HA 0.876 5.226 4.350 0.000 0.000 0.288 213 T C -0.513 174.270 174.700 0.138 0.000 1.045 213 T CA -0.806 61.363 62.100 0.114 0.000 1.018 213 T CB 2.287 71.200 68.868 0.075 0.000 1.151 213 T HN 0.756 nan 8.240 nan 0.000 0.529 214 A N 1.770 124.696 122.820 0.176 0.000 2.454 214 A HA 0.866 5.186 4.320 0.000 0.000 0.302 214 A C -2.939 174.653 177.584 0.014 0.000 1.079 214 A CA -2.194 49.897 52.037 0.089 0.000 0.731 214 A CB 1.248 20.296 19.000 0.079 0.000 1.299 214 A HN 0.748 nan 8.150 nan 0.000 0.413 215 P HA 0.169 nan 4.420 nan 0.000 0.271 215 P C 0.506 177.763 177.300 -0.072 0.000 1.216 215 P CA -0.075 63.007 63.100 -0.030 0.000 0.771 215 P CB 0.881 32.569 31.700 -0.020 0.000 0.864 216 L N 0.941 122.132 121.223 -0.053 0.000 2.141 216 L HA -0.045 4.295 4.340 0.000 0.000 0.209 216 L C 1.239 178.088 176.870 -0.034 0.000 1.094 216 L CA 1.445 56.241 54.840 -0.074 0.000 0.763 216 L CB -0.355 41.659 42.059 -0.076 0.000 0.908 216 L HN 0.409 nan 8.230 nan 0.000 0.437 217 D N -0.519 119.875 120.400 -0.011 0.000 2.441 217 D HA 0.117 4.757 4.640 0.000 0.000 0.231 217 D C 0.890 177.161 176.300 -0.049 0.000 1.073 217 D CA -0.563 53.423 54.000 -0.024 0.000 0.850 217 D CB 1.236 42.032 40.800 -0.006 0.000 1.062 217 D HN 0.059 nan 8.370 nan 0.000 0.524 218 R N 1.742 122.193 120.500 -0.082 0.000 2.339 218 R HA -0.004 4.336 4.340 0.000 0.000 0.199 218 R C 1.143 177.405 176.300 -0.064 0.000 1.018 218 R CA 1.263 57.316 56.100 -0.079 0.000 1.036 218 R CB -0.243 29.994 30.300 -0.105 0.000 0.899 218 R HN 0.246 nan 8.270 nan 0.000 0.473 219 S N -0.692 114.971 115.700 -0.062 0.000 2.444 219 S HA 0.025 4.495 4.470 0.000 0.000 0.223 219 S C 0.805 175.388 174.600 -0.028 0.000 1.054 219 S CA 0.309 58.479 58.200 -0.050 0.000 0.947 219 S CB -0.158 63.004 63.200 -0.064 0.000 0.850 219 S HN 0.338 nan 8.310 nan 0.000 0.527 220 T N -0.270 114.272 114.554 -0.020 0.000 3.068 220 T HA 0.485 4.835 4.350 0.000 0.000 0.364 220 T C 0.433 175.148 174.700 0.026 0.000 1.161 220 T CA -0.452 61.651 62.100 0.006 0.000 1.155 220 T CB 0.896 69.771 68.868 0.012 0.000 1.060 220 T HN 0.082 nan 8.240 nan 0.000 0.513 221 T N 1.911 116.484 114.554 0.031 0.000 2.665 221 T HA -0.142 4.208 4.350 0.000 0.000 0.268 221 T C 1.199 175.966 174.700 0.112 0.000 1.035 221 T CA 1.791 63.922 62.100 0.051 0.000 1.151 221 T CB -0.168 68.719 68.868 0.031 0.000 0.862 221 T HN 0.642 nan 8.240 nan 0.000 0.438 222 D N 0.084 120.555 120.400 0.118 0.000 2.423 222 D HA 0.083 4.723 4.640 0.000 0.000 0.212 222 D C 0.572 177.025 176.300 0.255 0.000 1.060 222 D CA 0.309 54.420 54.000 0.186 0.000 0.872 222 D CB -0.049 40.819 40.800 0.115 0.000 1.012 222 D HN 0.270 nan 8.370 nan 0.000 0.503 223 T N 1.547 116.199 114.554 0.162 0.000 2.834 223 T HA 0.094 4.444 4.350 0.000 0.000 0.298 223 T C -0.111 174.659 174.700 0.118 0.000 0.966 223 T CA -0.300 61.893 62.100 0.155 0.000 1.141 223 T CB 0.435 69.366 68.868 0.106 0.000 0.905 223 T HN -0.080 nan 8.240 nan 0.000 0.535 224 F N 6.013 125.955 119.950 -0.012 0.000 2.434 224 F HA 0.317 4.844 4.527 0.000 0.000 0.358 224 F C 0.285 176.136 175.800 0.086 0.000 1.136 224 F CA -0.320 57.572 58.000 -0.180 0.000 1.157 224 F CB -0.073 38.711 39.000 -0.359 0.000 1.167 224 F HN 0.665 nan 8.300 nan 0.000 0.539 225 D N 2.478 122.832 120.400 -0.077 0.000 2.759 225 D HA 0.135 4.775 4.640 0.000 0.000 0.321 225 D C -0.228 176.129 176.300 0.095 0.000 1.267 225 D CA -0.781 53.330 54.000 0.185 0.000 0.933 225 D CB 0.167 41.028 40.800 0.102 0.000 1.431 225 D HN 0.258 nan 8.370 nan 0.000 0.504 226 N N -0.292 118.473 118.700 0.109 0.000 2.383 226 N HA -0.035 4.705 4.740 0.000 0.000 0.192 226 N C -0.031 175.469 175.510 -0.017 0.000 1.141 226 N CA 0.005 53.079 53.050 0.039 0.000 0.851 226 N CB -0.545 37.997 38.487 0.092 0.000 0.976 226 N HN 0.247 nan 8.380 nan 0.000 0.465 227 N N 0.575 119.237 118.700 -0.064 0.000 2.272 227 N HA -0.184 4.556 4.740 0.000 0.000 0.185 227 N C 1.179 176.591 175.510 -0.164 0.000 1.014 227 N CA 0.775 53.771 53.050 -0.091 0.000 0.870 227 N CB -0.573 37.869 38.487 -0.075 0.000 0.975 227 N HN 0.485 nan 8.380 nan 0.000 0.433 228 Y N 0.227 120.289 120.300 -0.397 0.000 2.165 228 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 228 Y C 1.511 177.060 175.900 -0.584 0.000 1.155 228 Y CA 1.591 59.362 58.100 -0.548 0.000 1.164 228 Y CB -0.417 37.558 38.460 -0.808 0.000 0.978 228 Y HN 0.001 nan 8.280 nan 0.000 0.513 229 F N 0.460 120.220 119.950 -0.317 0.000 2.206 229 F HA -0.063 4.464 4.527 0.000 0.000 0.298 229 F C 2.258 177.854 175.800 -0.340 0.000 1.090 229 F CA 1.359 59.148 58.000 -0.352 0.000 1.323 229 F CB -0.387 38.511 39.000 -0.170 0.000 1.028 229 F HN -0.135 nan 8.300 nan 0.000 0.492 230 K N 0.552 120.884 120.400 -0.112 0.000 2.103 230 K HA -0.185 4.135 4.320 0.000 0.000 0.207 230 K C 1.603 178.053 176.600 -0.249 0.000 1.048 230 K CA 1.745 57.939 56.287 -0.155 0.000 0.930 230 K CB -0.535 31.899 32.500 -0.110 0.000 0.716 230 K HN 0.411 nan 8.250 nan 0.000 0.444 231 N N 0.969 119.492 118.700 -0.295 0.000 2.043 231 N HA -0.163 4.577 4.740 0.000 0.000 0.193 231 N C 1.827 177.108 175.510 -0.381 0.000 1.037 231 N CA 1.026 53.887 53.050 -0.315 0.000 0.851 231 N CB -0.222 38.061 38.487 -0.340 0.000 1.027 231 N HN 0.056 nan 8.380 nan 0.000 0.422 232 L N 0.539 121.473 121.223 -0.482 0.000 2.081 232 L HA -0.203 4.137 4.340 0.000 0.000 0.212 232 L C 1.960 178.365 176.870 -0.775 0.000 1.080 232 L CA 0.807 55.345 54.840 -0.503 0.000 0.754 232 L CB -0.508 41.292 42.059 -0.430 0.000 0.893 232 L HN 0.209 nan 8.230 nan 0.000 0.433 233 L N -0.090 120.640 121.223 -0.822 0.000 2.191 233 L HA -0.175 4.165 4.340 0.000 0.000 0.212 233 L C 1.526 178.051 176.870 -0.575 0.000 1.103 233 L CA 1.682 55.911 54.840 -1.018 0.000 0.769 233 L CB -0.519 41.217 42.059 -0.537 0.000 0.908 233 L HN 0.421 nan 8.230 nan 0.000 0.438 234 E N -2.322 117.650 120.200 -0.379 0.000 3.105 234 E HA 0.450 4.800 4.350 0.000 0.000 0.198 234 E C 0.867 177.352 176.600 -0.192 0.000 0.976 234 E CA 0.388 56.653 56.400 -0.225 0.000 1.219 234 E CB 0.260 29.859 29.700 -0.168 0.000 1.081 234 E HN 0.102 nan 8.360 nan 0.000 0.464 235 G N 0.891 109.582 108.800 -0.181 0.000 4.750 235 G HA2 0.036 3.996 3.960 0.000 0.000 0.266 235 G HA3 0.036 3.996 3.960 0.000 0.000 0.266 235 G C 0.659 175.453 174.900 -0.178 0.000 1.000 235 G CA -0.521 44.484 45.100 -0.159 0.000 0.776 235 G HN -0.014 nan 8.290 nan 0.000 0.357 236 K N 0.722 121.002 120.400 -0.199 0.000 2.342 236 K HA -0.210 4.110 4.320 0.000 0.000 0.205 236 K C 1.753 178.233 176.600 -0.200 0.000 0.693 236 K CA 2.235 58.416 56.287 -0.178 0.000 0.967 236 K CB -0.898 31.498 32.500 -0.173 0.000 0.535 236 K HN 0.451 nan 8.250 nan 0.000 0.902 237 G N -1.175 107.492 108.800 -0.222 0.000 2.588 237 G HA2 0.304 4.264 3.960 0.000 0.000 0.281 237 G HA3 0.304 4.264 3.960 0.000 0.000 0.281 237 G C 0.533 175.318 174.900 -0.191 0.000 1.236 237 G CA -0.255 44.712 45.100 -0.222 0.000 0.969 237 G HN 0.287 nan 8.290 nan 0.000 0.504 238 L N -0.465 120.640 121.223 -0.197 0.000 2.034 238 L HA 0.318 4.658 4.340 0.000 0.000 0.203 238 L C 1.304 178.051 176.870 -0.205 0.000 1.074 238 L CA 1.132 55.791 54.840 -0.302 0.000 0.748 238 L CB -0.645 41.191 42.059 -0.371 0.000 0.905 238 L HN 0.356 nan 8.230 nan 0.000 0.439 239 L N -0.746 120.434 121.223 -0.072 0.000 2.375 239 L HA 0.179 4.519 4.340 0.000 0.000 0.271 239 L C 1.741 178.647 176.870 0.059 0.000 1.107 239 L CA -0.285 54.577 54.840 0.036 0.000 0.806 239 L CB 1.160 43.250 42.059 0.052 0.000 1.146 239 L HN -0.009 nan 8.230 nan 0.000 0.447 240 S N 0.453 116.220 115.700 0.111 0.000 2.382 240 S HA -0.160 4.310 4.470 0.000 0.000 0.228 240 S C 1.895 176.574 174.600 0.131 0.000 1.027 240 S CA 1.708 59.986 58.200 0.130 0.000 0.991 240 S CB -0.083 63.272 63.200 0.259 0.000 0.823 240 S HN 0.887 nan 8.310 nan 0.000 0.469 241 S N 1.292 117.072 115.700 0.134 0.000 2.474 241 S HA -0.079 4.391 4.470 0.000 0.000 0.235 241 S C 1.078 175.772 174.600 0.156 0.000 0.997 241 S CA 0.881 59.165 58.200 0.140 0.000 0.949 241 S CB -0.233 63.052 63.200 0.141 0.000 0.766 241 S HN 0.378 nan 8.310 nan 0.000 0.517 242 D N 1.328 121.823 120.400 0.159 0.000 2.214 242 D HA 0.010 4.650 4.640 0.000 0.000 0.217 242 D C 2.113 178.451 176.300 0.065 0.000 0.973 242 D CA 0.976 55.081 54.000 0.176 0.000 0.880 242 D CB -0.631 40.270 40.800 0.168 0.000 1.031 242 D HN 0.307 nan 8.370 nan 0.000 0.468 243 Q N 1.254 121.069 119.800 0.026 0.000 2.170 243 Q HA -0.081 4.259 4.340 0.000 0.000 0.203 243 Q C 2.215 178.269 176.000 0.089 0.000 0.976 243 Q CA 0.834 56.650 55.803 0.023 0.000 0.858 243 Q CB -0.558 28.174 28.738 -0.010 0.000 0.907 243 Q HN 0.550 nan 8.270 nan 0.000 0.433 244 I N -3.081 117.545 120.570 0.093 0.000 2.700 244 I HA -0.178 3.992 4.170 0.000 0.000 0.261 244 I C 1.526 177.695 176.117 0.088 0.000 1.219 244 I CA 0.878 62.234 61.300 0.094 0.000 1.463 244 I CB -0.476 37.585 38.000 0.101 0.000 1.092 244 I HN 0.066 nan 8.210 nan 0.000 0.452 245 L N -0.378 120.911 121.223 0.110 0.000 2.275 245 L HA -0.101 4.239 4.340 0.000 0.000 0.215 245 L C 2.271 179.226 176.870 0.141 0.000 1.119 245 L CA 1.290 56.200 54.840 0.116 0.000 0.790 245 L CB -0.394 41.760 42.059 0.159 0.000 0.919 245 L HN 0.364 nan 8.230 nan 0.000 0.443 246 F N -1.167 118.778 119.950 -0.010 0.000 2.557 246 F HA 0.068 4.595 4.527 0.001 0.000 0.278 246 F C 2.270 178.057 175.800 -0.022 0.000 1.051 246 F CA 0.506 58.492 58.000 -0.025 0.000 1.357 246 F CB 0.254 39.227 39.000 -0.046 0.000 1.104 246 F HN -0.195 nan 8.300 nan 0.000 0.654 247 S N 0.002 115.736 115.700 0.056 0.000 2.503 247 S HA 0.072 4.542 4.470 0.000 0.000 0.217 247 S C 0.835 175.413 174.600 -0.035 0.000 0.999 247 S CA 0.332 58.520 58.200 -0.021 0.000 0.914 247 S CB -0.472 62.789 63.200 0.102 0.000 0.782 247 S HN 0.406 nan 8.310 nan 0.000 0.520 248 S N 2.020 117.715 115.700 -0.009 0.000 2.584 248 S HA 0.138 4.609 4.470 0.000 0.000 0.270 248 S C 0.434 175.017 174.600 -0.029 0.000 1.346 248 S CA -0.513 57.689 58.200 0.004 0.000 1.018 248 S CB 0.420 63.638 63.200 0.030 0.000 0.899 248 S HN 0.073 nan 8.310 nan 0.000 0.542 249 D N 0.445 120.837 120.400 -0.012 0.000 2.144 249 D HA -0.089 4.551 4.640 0.000 0.000 0.199 249 D C 1.721 178.003 176.300 -0.029 0.000 0.984 249 D CA 0.945 54.931 54.000 -0.024 0.000 0.834 249 D CB -0.402 40.394 40.800 -0.008 0.000 0.955 249 D HN 0.505 nan 8.370 nan 0.000 0.465 250 L N 0.637 121.851 121.223 -0.015 0.000 2.201 250 L HA 0.021 4.361 4.340 0.000 0.000 0.212 250 L C 2.015 178.867 176.870 -0.031 0.000 1.105 250 L CA 1.331 56.163 54.840 -0.015 0.000 0.775 250 L CB -0.445 41.615 42.059 0.003 0.000 0.913 250 L HN -0.058 nan 8.230 nan 0.000 0.440 251 A N -1.145 121.650 122.820 -0.042 0.000 1.968 251 A HA -0.075 4.245 4.320 0.000 0.000 0.217 251 A C 2.212 179.734 177.584 -0.103 0.000 1.169 251 A CA 1.388 53.388 52.037 -0.062 0.000 0.638 251 A CB -0.954 18.009 19.000 -0.061 0.000 0.812 251 A HN 0.272 nan 8.150 nan 0.000 0.446 252 V N 1.185 121.026 119.914 -0.121 0.000 2.257 252 V HA -0.340 3.780 4.120 0.000 0.000 0.257 252 V C 1.539 177.565 176.094 -0.113 0.000 1.077 252 V CA 2.383 64.598 62.300 -0.141 0.000 1.063 252 V CB -0.653 31.104 31.823 -0.109 0.000 0.664 252 V HN 0.662 nan 8.190 nan 0.000 0.450 253 N N -1.099 117.553 118.700 -0.079 0.000 2.234 253 N HA 0.092 4.832 4.740 0.000 0.000 0.227 253 N C 1.029 176.505 175.510 -0.057 0.000 1.151 253 N CA 0.880 53.890 53.050 -0.065 0.000 0.865 253 N CB 1.078 39.535 38.487 -0.050 0.000 1.066 253 N HN 0.804 nan 8.380 nan 0.000 0.515 254 T N -3.199 111.319 114.554 -0.060 0.000 3.409 254 T HA -0.014 4.336 4.350 0.000 0.000 0.188 254 T C 1.910 176.573 174.700 -0.062 0.000 0.929 254 T CA 0.772 62.841 62.100 -0.051 0.000 1.184 254 T CB -0.644 68.202 68.868 -0.036 0.000 1.570 254 T HN -0.003 nan 8.240 nan 0.000 0.367 255 T N -0.009 114.514 114.554 -0.051 0.000 2.904 255 T HA 0.069 4.419 4.350 0.000 0.000 0.267 255 T C 1.957 176.631 174.700 -0.044 0.000 1.059 255 T CA 1.408 63.483 62.100 -0.043 0.000 1.137 255 T CB -0.477 68.389 68.868 -0.003 0.000 0.879 255 T HN 0.498 nan 8.240 nan 0.000 0.467 256 K N 1.425 121.787 120.400 -0.064 0.000 2.044 256 K HA -0.164 4.156 4.320 0.000 0.000 0.210 256 K C 2.332 178.907 176.600 -0.041 0.000 1.049 256 K CA 1.516 57.758 56.287 -0.076 0.000 0.927 256 K CB -0.155 32.202 32.500 -0.239 0.000 0.713 256 K HN 0.336 nan 8.250 nan 0.000 0.443 257 K N 0.178 120.527 120.400 -0.084 0.000 2.211 257 K HA -0.124 4.196 4.320 0.000 0.000 0.203 257 K C 1.970 178.474 176.600 -0.161 0.000 1.050 257 K CA 0.687 56.920 56.287 -0.091 0.000 0.945 257 K CB -0.044 32.403 32.500 -0.089 0.000 0.732 257 K HN 0.109 nan 8.250 nan 0.000 0.451 258 L N 0.575 121.664 121.223 -0.223 0.000 2.095 258 L HA -0.087 4.253 4.340 0.000 0.000 0.204 258 L C 1.938 178.438 176.870 -0.616 0.000 1.080 258 L CA 1.345 55.900 54.840 -0.475 0.000 0.759 258 L CB -0.264 41.530 42.059 -0.441 0.000 0.914 258 L HN -0.136 nan 8.230 nan 0.000 0.439 259 V N -0.180 119.580 119.914 -0.258 0.000 2.407 259 V HA -0.290 3.830 4.120 0.000 0.000 0.248 259 V C 2.439 178.486 176.094 -0.079 0.000 1.055 259 V CA 1.951 64.205 62.300 -0.076 0.000 1.049 259 V CB -0.576 31.378 31.823 0.219 0.000 0.662 259 V HN 0.499 nan 8.190 nan 0.000 0.455 260 E N 0.189 120.369 120.200 -0.033 0.000 2.106 260 E HA -0.129 4.221 4.350 0.000 0.000 0.192 260 E C 2.310 178.864 176.600 -0.076 0.000 0.984 260 E CA 1.166 57.561 56.400 -0.010 0.000 0.806 260 E CB -0.313 29.414 29.700 0.045 0.000 0.750 260 E HN 0.610 nan 8.360 nan 0.000 0.458 261 A N 0.731 123.451 122.820 -0.167 0.000 1.930 261 A HA -0.164 4.156 4.320 0.000 0.000 0.217 261 A C 1.709 179.257 177.584 -0.060 0.000 1.175 261 A CA 1.068 53.020 52.037 -0.142 0.000 0.627 261 A CB -0.584 18.288 19.000 -0.214 0.000 0.815 261 A HN 0.222 nan 8.150 nan 0.000 0.443 262 Y N 0.784 120.930 120.300 -0.257 0.000 2.352 262 Y HA -0.066 4.484 4.550 0.000 0.000 0.292 262 Y C 2.871 178.636 175.900 -0.224 0.000 1.136 262 Y CA 0.562 58.437 58.100 -0.375 0.000 1.227 262 Y CB -0.935 36.866 38.460 -1.098 0.000 0.991 262 Y HN 0.274 nan 8.280 nan 0.000 0.545 263 S N -0.286 115.414 115.700 0.001 0.000 2.383 263 S HA -0.116 4.354 4.470 0.000 0.000 0.227 263 S C 2.019 176.618 174.600 -0.000 0.000 1.026 263 S CA 0.909 59.120 58.200 0.018 0.000 0.981 263 S CB -0.100 63.097 63.200 -0.005 0.000 0.818 263 S HN 0.461 nan 8.310 nan 0.000 0.472 264 R N 0.554 121.052 120.500 -0.004 0.000 2.153 264 R HA 0.170 4.511 4.340 0.000 0.000 0.218 264 R C 0.610 176.909 176.300 -0.003 0.000 1.072 264 R CA 0.606 56.702 56.100 -0.007 0.000 0.990 264 R CB 0.036 30.330 30.300 -0.010 0.000 0.889 264 R HN 0.168 nan 8.270 nan 0.000 0.452 265 S N 0.218 115.927 115.700 0.014 0.000 2.789 265 S HA 0.083 4.553 4.470 0.000 0.000 0.286 265 S C 0.263 174.863 174.600 0.000 0.000 1.153 265 S CA -0.737 57.467 58.200 0.007 0.000 1.084 265 S CB 1.806 65.022 63.200 0.027 0.000 1.036 265 S HN 0.231 nan 8.310 nan 0.000 0.484 266 Q N 3.377 123.127 119.800 -0.083 0.000 2.230 266 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 266 Q C 1.775 177.566 176.000 -0.349 0.000 0.963 266 Q CA 1.922 57.596 55.803 -0.215 0.000 0.866 266 Q CB -0.120 28.404 28.738 -0.357 0.000 0.931 266 Q HN 0.860 nan 8.270 nan 0.000 0.452 267 S N 0.152 115.737 115.700 -0.191 0.000 2.383 267 S HA -0.159 4.312 4.470 0.000 0.000 0.227 267 S C 1.858 176.460 174.600 0.003 0.000 1.026 267 S CA 0.948 59.087 58.200 -0.100 0.000 0.981 267 S CB -0.409 62.772 63.200 -0.032 0.000 0.818 267 S HN 0.457 nan 8.310 nan 0.000 0.472 268 L N 0.814 122.060 121.223 0.038 0.000 2.027 268 L HA 0.133 4.473 4.340 0.000 0.000 0.206 268 L C 2.124 179.055 176.870 0.102 0.000 1.074 268 L CA 1.744 56.651 54.840 0.111 0.000 0.745 268 L CB -1.274 40.890 42.059 0.175 0.000 0.898 268 L HN 0.333 nan 8.230 nan 0.000 0.433 269 F N -0.079 119.773 119.950 -0.164 0.000 2.069 269 F HA -0.273 4.254 4.527 0.000 0.000 0.298 269 F C 2.120 177.938 175.800 0.029 0.000 1.113 269 F CA 1.613 59.331 58.000 -0.470 0.000 1.214 269 F CB -0.925 37.835 39.000 -0.399 0.000 0.978 269 F HN 0.109 nan 8.300 nan 0.000 0.474 270 F N 1.173 120.895 119.950 -0.379 0.000 2.126 270 F HA -0.144 4.383 4.527 0.000 0.000 0.299 270 F C 2.625 178.318 175.800 -0.179 0.000 1.096 270 F CA 1.498 59.286 58.000 -0.354 0.000 1.255 270 F CB -1.372 37.544 39.000 -0.140 0.000 0.997 270 F HN 0.020 nan 8.300 nan 0.000 0.479 271 R N 0.055 120.614 120.500 0.098 0.000 2.073 271 R HA -0.159 4.181 4.340 0.000 0.000 0.234 271 R C 1.800 178.095 176.300 -0.008 0.000 1.134 271 R CA 1.674 57.801 56.100 0.044 0.000 0.952 271 R CB -0.580 29.754 30.300 0.058 0.000 0.850 271 R HN 0.175 nan 8.270 nan 0.000 0.433 272 D N 0.014 120.422 120.400 0.013 0.000 2.178 272 D HA -0.140 4.500 4.640 0.000 0.000 0.202 272 D C 1.489 177.764 176.300 -0.041 0.000 0.974 272 D CA 0.815 54.830 54.000 0.025 0.000 0.841 272 D CB -0.182 40.710 40.800 0.153 0.000 0.953 272 D HN 0.072 nan 8.370 nan 0.000 0.478 273 F N 1.475 121.275 119.950 -0.249 0.000 2.146 273 F HA -0.201 4.326 4.527 0.000 0.000 0.298 273 F C 2.475 178.028 175.800 -0.411 0.000 1.096 273 F CA 1.919 59.739 58.000 -0.301 0.000 1.275 273 F CB -0.573 38.111 39.000 -0.526 0.000 1.008 273 F HN -0.009 nan 8.300 nan 0.000 0.480 274 T N -2.381 111.921 114.554 -0.421 0.000 2.777 274 T HA -0.283 4.067 4.350 0.000 0.000 0.266 274 T C 2.330 176.634 174.700 -0.659 0.000 1.040 274 T CA 1.333 62.969 62.100 -0.773 0.000 1.141 274 T CB -1.680 66.935 68.868 -0.421 0.000 0.868 274 T HN 0.508 nan 8.240 nan 0.000 0.444 275 C N 2.008 121.096 119.300 -0.354 0.000 2.432 275 C HA 0.208 4.668 4.460 0.000 0.000 0.277 275 C C 3.303 178.142 174.990 -0.252 0.000 1.249 275 C CA 0.948 59.824 59.018 -0.237 0.000 1.725 275 C CB -1.705 25.968 27.740 -0.112 0.000 2.028 275 C HN 0.704 nan 8.230 nan 0.000 0.477 276 A N 0.065 122.725 122.820 -0.268 0.000 1.930 276 A HA -0.073 4.247 4.320 0.000 0.000 0.217 276 A C 2.260 179.661 177.584 -0.305 0.000 1.175 276 A CA 1.885 53.795 52.037 -0.212 0.000 0.627 276 A CB -0.563 18.349 19.000 -0.148 0.000 0.815 276 A HN 0.599 nan 8.150 nan 0.000 0.443 277 M N -0.424 118.826 119.600 -0.584 0.000 2.117 277 M HA -0.059 4.422 4.480 0.000 0.000 0.262 277 M C 2.148 178.283 176.300 -0.275 0.000 1.065 277 M CA 1.329 56.311 55.300 -0.530 0.000 1.114 277 M CB -1.119 30.908 32.600 -0.955 0.000 1.361 277 M HN 0.433 nan 8.290 nan 0.000 0.408 278 I N -0.590 119.766 120.570 -0.356 0.000 2.226 278 I HA -0.309 3.861 4.170 0.000 0.000 0.245 278 I C 2.528 178.608 176.117 -0.062 0.000 1.100 278 I CA 1.180 62.391 61.300 -0.149 0.000 1.374 278 I CB -0.359 37.538 38.000 -0.171 0.000 1.057 278 I HN 0.293 nan 8.210 nan 0.000 0.413 279 R N 0.178 120.625 120.500 -0.088 0.000 2.081 279 R HA -0.178 4.163 4.340 0.000 0.000 0.235 279 R C 2.385 178.672 176.300 -0.022 0.000 1.131 279 R CA 1.601 57.676 56.100 -0.043 0.000 0.960 279 R CB -0.328 29.950 30.300 -0.036 0.000 0.856 279 R HN 0.341 nan 8.270 nan 0.000 0.436 280 M N -0.043 119.546 119.600 -0.019 0.000 2.159 280 M HA -0.069 4.411 4.480 0.000 0.000 0.263 280 M C 1.895 178.200 176.300 0.008 0.000 1.063 280 M CA 2.034 57.340 55.300 0.010 0.000 1.110 280 M CB -0.166 32.464 32.600 0.051 0.000 1.374 280 M HN 0.281 nan 8.290 nan 0.000 0.411 281 G N 0.040 108.880 108.800 0.067 0.000 2.559 281 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 281 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 281 G C 0.952 175.911 174.900 0.099 0.000 1.126 281 G CA 0.547 45.745 45.100 0.163 0.000 0.778 281 G HN 0.467 nan 8.290 nan 0.000 0.543 282 N N 0.091 118.816 118.700 0.042 0.000 2.280 282 N HA 0.150 4.890 4.740 0.000 0.000 0.192 282 N C 0.497 176.005 175.510 -0.003 0.000 1.109 282 N CA -0.161 52.902 53.050 0.022 0.000 0.855 282 N CB 0.537 39.029 38.487 0.007 0.000 0.974 282 N HN 0.278 nan 8.380 nan 0.000 0.482 283 I N 0.685 121.242 120.570 -0.021 0.000 2.598 283 I HA -0.007 4.163 4.170 0.000 0.000 0.284 283 I C 0.588 176.685 176.117 -0.033 0.000 1.140 283 I CA 0.381 61.647 61.300 -0.056 0.000 1.420 283 I CB 0.538 38.470 38.000 -0.113 0.000 1.387 283 I HN -0.124 nan 8.210 nan 0.000 0.553 284 S N 4.553 120.232 115.700 -0.036 0.000 2.536 284 S HA 0.290 4.761 4.470 0.000 0.000 0.271 284 S C 0.256 174.839 174.600 -0.028 0.000 1.134 284 S CA -0.915 57.273 58.200 -0.020 0.000 0.897 284 S CB 1.248 64.445 63.200 -0.006 0.000 1.094 284 S HN 0.729 nan 8.310 nan 0.000 0.473 285 N N 2.472 121.160 118.700 -0.021 0.000 2.280 285 N HA 0.174 4.914 4.740 0.000 0.000 0.192 285 N C 1.215 176.717 175.510 -0.014 0.000 1.109 285 N CA 0.863 53.899 53.050 -0.023 0.000 0.855 285 N CB -0.121 38.353 38.487 -0.022 0.000 0.974 285 N HN 1.316 nan 8.380 nan 0.000 0.482 286 G N -0.390 108.404 108.800 -0.009 0.000 2.175 286 G HA2 -0.278 3.683 3.960 0.000 0.000 0.265 286 G HA3 -0.278 3.683 3.960 0.000 0.000 0.265 286 G C 0.380 175.278 174.900 -0.003 0.000 0.979 286 G CA 0.507 45.603 45.100 -0.006 0.000 0.663 286 G HN 0.856 nan 8.290 nan 0.000 0.533 287 A N 0.135 122.954 122.820 -0.002 0.000 2.366 287 A HA 0.708 5.028 4.320 0.000 0.000 0.249 287 A C 1.126 178.712 177.584 0.004 0.000 1.084 287 A CA 0.851 52.888 52.037 0.000 0.000 0.794 287 A CB 0.294 19.294 19.000 0.000 0.000 1.034 287 A HN 1.915 nan 8.150 nan 0.000 0.491 288 S N 0.222 115.925 115.700 0.004 0.000 2.576 288 S HA 0.613 5.083 4.470 0.000 0.000 0.276 288 S C 0.428 175.034 174.600 0.010 0.000 1.339 288 S CA -0.038 58.166 58.200 0.007 0.000 1.039 288 S CB 1.122 64.325 63.200 0.006 0.000 0.902 288 S HN 1.593 nan 8.310 nan 0.000 0.516 289 G N 0.682 109.490 108.800 0.014 0.000 3.058 289 G HA2 0.738 4.698 3.960 0.000 0.000 0.282 289 G HA3 0.738 4.698 3.960 0.000 0.000 0.282 289 G C -1.289 173.623 174.900 0.021 0.000 1.248 289 G CA -0.739 44.372 45.100 0.018 0.000 0.822 289 G HN 0.958 nan 8.290 nan 0.000 0.579 290 E N -2.439 117.777 120.200 0.026 0.000 2.449 290 E HA 0.516 4.866 4.350 0.000 0.000 0.278 290 E C -1.839 174.783 176.600 0.037 0.000 1.059 290 E CA -0.887 55.530 56.400 0.028 0.000 0.854 290 E CB 1.658 31.370 29.700 0.020 0.000 1.465 290 E HN 0.323 nan 8.360 nan 0.000 0.462 291 V N 1.625 121.561 119.914 0.037 0.000 2.288 291 V HA 0.287 4.408 4.120 0.000 0.000 0.266 291 V C 0.245 176.353 176.094 0.022 0.000 1.048 291 V CA -0.426 61.898 62.300 0.040 0.000 0.842 291 V CB 0.360 32.210 31.823 0.045 0.000 1.064 291 V HN 0.517 nan 8.190 nan 0.000 0.472 292 R N 2.609 123.122 120.500 0.022 0.000 2.449 292 R HA 0.075 4.416 4.340 0.000 0.000 0.296 292 R C 1.477 177.780 176.300 0.005 0.000 1.047 292 R CA 0.645 56.753 56.100 0.013 0.000 1.018 292 R CB 0.888 31.198 30.300 0.017 0.000 0.962 292 R HN 0.860 nan 8.270 nan 0.000 0.428 293 T N 0.195 114.749 114.554 0.001 0.000 3.035 293 T HA -0.043 4.307 4.350 0.000 0.000 0.259 293 T C 0.688 175.385 174.700 -0.005 0.000 1.078 293 T CA 0.391 62.487 62.100 -0.006 0.000 1.132 293 T CB -0.003 68.861 68.868 -0.007 0.000 0.900 293 T HN 0.646 nan 8.240 nan 0.000 0.480 294 N N -0.688 118.012 118.700 -0.001 0.000 2.491 294 N HA 0.308 5.048 4.740 0.000 0.000 0.274 294 N C 0.350 175.862 175.510 0.003 0.000 1.023 294 N CA -0.703 52.347 53.050 -0.000 0.000 0.902 294 N CB 1.026 39.511 38.487 -0.003 0.000 1.267 294 N HN 0.086 nan 8.380 nan 0.000 0.503 295 c N 2.110 120.717 118.600 0.011 0.000 2.409 295 c HA -0.041 4.530 4.570 0.000 0.000 0.288 295 c C 2.140 176.232 174.090 0.004 0.000 1.395 295 c CA 0.520 56.860 56.329 0.018 0.000 1.792 295 c CB -1.301 41.233 42.510 0.039 0.000 1.847 295 c HN 0.752 nan 8.230 nan 0.000 0.534 296 R N -0.487 120.008 120.500 -0.010 0.000 2.246 296 R HA 0.237 4.578 4.340 0.000 0.000 0.199 296 R C 0.369 176.649 176.300 -0.033 0.000 0.984 296 R CA 0.411 56.489 56.100 -0.036 0.000 1.015 296 R CB 0.212 30.488 30.300 -0.042 0.000 0.930 296 R HN 0.399 nan 8.270 nan 0.000 0.475 297 V N 1.120 121.023 119.914 -0.018 0.000 3.087 297 V HA 0.343 4.463 4.120 0.000 0.000 0.306 297 V C -0.615 175.474 176.094 -0.008 0.000 1.187 297 V CA -1.365 60.925 62.300 -0.016 0.000 0.999 297 V CB 1.971 33.785 31.823 -0.015 0.000 1.049 297 V HN 0.167 nan 8.190 nan 0.000 0.431 298 I N 2.494 123.060 120.570 -0.007 0.000 3.060 298 I HA 0.352 4.522 4.170 0.000 0.000 0.285 298 I C 1.025 177.141 176.117 -0.001 0.000 1.190 298 I CA -0.166 61.133 61.300 -0.002 0.000 1.363 298 I CB 0.315 38.314 38.000 -0.001 0.000 1.396 298 I HN 0.620 nan 8.210 nan 0.000 0.607 299 N N 2.581 121.282 118.700 0.002 0.000 2.142 299 N HA -0.069 4.671 4.740 0.000 0.000 0.186 299 N C -0.084 175.426 175.510 0.000 0.000 1.023 299 N CA 1.161 54.211 53.050 0.001 0.000 0.852 299 N CB -0.560 37.929 38.487 0.004 0.000 0.998 299 N HN 0.703 nan 8.380 nan 0.000 0.424 300 N N 0.000 118.700 118.700 0.000 0.000 1.763 300 N HA 0.000 4.740 4.740 0.000 0.000 0.220 300 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 300 N CB 0.000 38.488 38.487 0.001 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667