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 3a7k_1_B DATA FIRST_RESID 19 DATA SEQUENCE VTQRELFEFV LNDPLLASSL YINIALAGLS ILLFVFMTRG LDDPRAKLIA DATA SEQUENCE VSTILVPVVS IASYTGLASG LTISVLEMPA GHFAEGSSVM LGGEEVDGVV DATA SEQUENCE TMWGRYLTWA LSTPMILLAL GLLAGSNATK LFTAITFDIA MCVTGLAAAL DATA SEQUENCE TTSSHLMRWF WYAISCACFI VVLYILLVEW AQDAKAAGTA DIFSTLKLLT DATA SEQUENCE VVMWLGYPIV WALGVEGVAV LPVGYTSWAY SALDIVAKYI FAFLLLNYLT DATA SEQUENCE SNEGVVSG 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.102 176.094 0.013 0.000 1.182 19 V CA 0.000 62.301 62.300 0.002 0.000 1.235 19 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 20 T N 1.635 116.202 114.554 0.022 0.000 2.918 20 T HA 0.226 4.611 4.350 0.057 0.000 0.283 20 T C 0.820 175.544 174.700 0.041 0.000 1.001 20 T CA 0.084 62.202 62.100 0.030 0.000 1.041 20 T CB 1.706 70.594 68.868 0.034 0.000 1.028 20 T HN 0.834 nan 8.240 nan 0.000 0.511 21 Q N 1.622 121.444 119.800 0.035 0.000 2.124 21 Q HA -0.118 4.256 4.340 0.057 0.000 0.202 21 Q C 2.277 178.330 176.000 0.088 0.000 0.977 21 Q CA 1.386 57.213 55.803 0.040 0.000 0.850 21 Q CB 0.012 28.754 28.738 0.007 0.000 0.901 21 Q HN 0.525 nan 8.270 nan 0.000 0.429 22 R N 0.263 120.812 120.500 0.082 0.000 2.096 22 R HA -0.159 4.215 4.340 0.057 0.000 0.235 22 R C 1.722 178.161 176.300 0.232 0.000 1.127 22 R CA 1.683 57.876 56.100 0.156 0.000 0.968 22 R CB 0.038 30.393 30.300 0.092 0.000 0.861 22 R HN 0.329 nan 8.270 nan 0.000 0.440 23 E N 0.055 120.343 120.200 0.146 0.000 2.072 23 E HA -0.176 4.209 4.350 0.057 0.000 0.191 23 E C 1.794 178.496 176.600 0.170 0.000 0.985 23 E CA 0.877 57.360 56.400 0.137 0.000 0.801 23 E CB 0.044 29.795 29.700 0.084 0.000 0.750 23 E HN 0.172 nan 8.360 nan 0.000 0.452 24 L N -0.006 121.304 121.223 0.146 0.000 2.141 24 L HA -0.104 4.271 4.340 0.057 0.000 0.209 24 L C 2.002 179.010 176.870 0.230 0.000 1.094 24 L CA 1.388 56.315 54.840 0.145 0.000 0.763 24 L CB -0.811 41.280 42.059 0.053 0.000 0.908 24 L HN 0.156 nan 8.230 nan 0.000 0.437 25 F N 0.613 120.610 119.950 0.079 0.000 2.146 25 F HA -0.202 4.359 4.527 0.057 0.000 0.298 25 F C 2.303 178.164 175.800 0.103 0.000 1.096 25 F CA 1.543 59.590 58.000 0.079 0.000 1.275 25 F CB 0.077 39.107 39.000 0.051 0.000 1.008 25 F HN 0.139 nan 8.300 nan 0.000 0.480 26 E N -0.316 119.896 120.200 0.019 0.000 2.152 26 E HA -0.183 4.202 4.350 0.057 0.000 0.192 26 E C 1.946 178.516 176.600 -0.051 0.000 0.983 26 E CA 1.220 57.560 56.400 -0.100 0.000 0.818 26 E CB -0.391 29.343 29.700 0.058 0.000 0.758 26 E HN 0.558 nan 8.360 nan 0.000 0.467 27 F N 0.851 120.766 119.950 -0.058 0.000 2.134 27 F HA -0.229 4.332 4.527 0.057 0.000 0.299 27 F C 1.954 177.719 175.800 -0.058 0.000 1.097 27 F CA 1.036 59.012 58.000 -0.040 0.000 1.264 27 F CB -0.072 38.921 39.000 -0.012 0.000 1.001 27 F HN -0.185 nan 8.300 nan 0.000 0.479 28 V N 1.093 121.008 119.914 0.001 0.000 2.261 28 V HA -0.224 3.931 4.120 0.057 0.000 0.246 28 V C 1.636 177.625 176.094 -0.174 0.000 1.047 28 V CA 1.200 63.458 62.300 -0.069 0.000 1.015 28 V CB -0.646 31.195 31.823 0.030 0.000 0.642 28 V HN 0.112 nan 8.190 nan 0.000 0.446 29 L N 0.401 121.479 121.223 -0.243 0.000 2.468 29 L HA 0.164 4.538 4.340 0.057 0.000 0.253 29 L C 1.417 178.140 176.870 -0.246 0.000 1.237 29 L CA 0.343 55.023 54.840 -0.268 0.000 0.823 29 L CB -0.108 41.715 42.059 -0.393 0.000 1.124 29 L HN 0.346 nan 8.230 nan 0.000 0.504 30 N N -1.245 117.333 118.700 -0.204 0.000 2.886 30 N HA -0.203 4.572 4.740 0.057 0.000 0.204 30 N C -0.146 175.241 175.510 -0.205 0.000 0.998 30 N CA 1.591 54.531 53.050 -0.185 0.000 1.114 30 N CB -1.058 37.316 38.487 -0.187 0.000 0.964 30 N HN 0.735 nan 8.380 nan 0.000 0.581 31 D N 0.494 120.743 120.400 -0.253 0.000 2.462 31 D HA 0.378 5.052 4.640 0.057 0.000 0.249 31 D C -1.836 174.394 176.300 -0.117 0.000 1.117 31 D CA -2.087 51.777 54.000 -0.226 0.000 0.900 31 D CB 1.168 41.733 40.800 -0.392 0.000 1.039 31 D HN -0.024 nan 8.370 nan 0.000 0.516 32 P HA -0.190 nan 4.420 nan 0.000 0.217 32 P C 1.836 179.174 177.300 0.063 0.000 1.158 32 P CA 0.847 63.939 63.100 -0.014 0.000 0.887 32 P CB 0.484 32.175 31.700 -0.016 0.000 0.792 33 L N -1.629 119.639 121.223 0.075 0.000 1.976 33 L HA -0.188 4.187 4.340 0.057 0.000 0.209 33 L C 2.347 179.334 176.870 0.194 0.000 1.071 33 L CA 1.462 56.418 54.840 0.193 0.000 0.746 33 L CB -0.991 41.137 42.059 0.115 0.000 0.890 33 L HN 0.010 nan 8.230 nan 0.000 0.432 34 L N 0.051 121.313 121.223 0.064 0.000 2.012 34 L HA -0.170 4.204 4.340 0.057 0.000 0.210 34 L C 2.593 179.448 176.870 -0.025 0.000 1.073 34 L CA 2.171 57.013 54.840 0.003 0.000 0.748 34 L CB -0.959 41.096 42.059 -0.007 0.000 0.891 34 L HN 0.211 nan 8.230 nan 0.000 0.431 35 A N -0.783 122.043 122.820 0.010 0.000 1.883 35 A HA -0.243 4.111 4.320 0.057 0.000 0.217 35 A C 2.478 180.144 177.584 0.137 0.000 1.186 35 A CA 2.452 54.548 52.037 0.099 0.000 0.624 35 A CB -1.227 17.783 19.000 0.017 0.000 0.822 35 A HN 0.687 nan 8.150 nan 0.000 0.444 36 S N 0.537 116.298 115.700 0.102 0.000 2.382 36 S HA -0.191 4.314 4.470 0.057 0.000 0.228 36 S C 2.119 176.606 174.600 -0.188 0.000 1.027 36 S CA 1.795 60.084 58.200 0.149 0.000 0.991 36 S CB -1.019 62.425 63.200 0.405 0.000 0.823 36 S HN 1.008 nan 8.310 nan 0.000 0.469 37 S N 1.578 116.865 115.700 -0.688 0.000 2.399 37 S HA 0.007 4.511 4.470 0.057 0.000 0.231 37 S C 1.691 175.902 174.600 -0.648 0.000 1.022 37 S CA 0.919 58.239 58.200 -1.467 0.000 0.983 37 S CB -0.549 61.824 63.200 -1.380 0.000 0.803 37 S HN 0.343 nan 8.310 nan 0.000 0.480 38 L N -0.054 120.987 121.223 -0.303 0.000 2.130 38 L HA 0.334 4.708 4.340 0.057 0.000 0.200 38 L C 2.333 179.035 176.870 -0.279 0.000 1.075 38 L CA 1.343 56.083 54.840 -0.167 0.000 0.768 38 L CB -1.493 40.477 42.059 -0.148 0.000 0.933 38 L HN 0.257 nan 8.230 nan 0.000 0.451 39 Y N -0.931 119.292 120.300 -0.127 0.000 2.421 39 Y HA -0.146 4.438 4.550 0.058 0.000 0.292 39 Y C 2.393 178.216 175.900 -0.128 0.000 1.136 39 Y CA 0.531 58.574 58.100 -0.096 0.000 1.255 39 Y CB -0.213 38.213 38.460 -0.057 0.000 0.991 39 Y HN 0.073 nan 8.280 nan 0.000 0.552 40 I N 0.032 120.579 120.570 -0.039 0.000 2.252 40 I HA -0.279 3.925 4.170 0.057 0.000 0.245 40 I C 1.559 177.584 176.117 -0.153 0.000 1.102 40 I CA 1.471 62.744 61.300 -0.045 0.000 1.385 40 I CB -1.164 36.850 38.000 0.024 0.000 1.064 40 I HN 0.353 nan 8.210 nan 0.000 0.414 41 N N 0.450 118.936 118.700 -0.357 0.000 2.457 41 N HA 0.010 4.785 4.740 0.057 0.000 0.180 41 N C 1.937 177.214 175.510 -0.387 0.000 1.050 41 N CA 0.331 53.099 53.050 -0.470 0.000 0.906 41 N CB 0.298 38.129 38.487 -1.094 0.000 0.968 41 N HN 0.291 nan 8.380 nan 0.000 0.445 42 I N 0.937 121.334 120.570 -0.288 0.000 2.286 42 I HA -0.187 4.018 4.170 0.057 0.000 0.245 42 I C 2.477 178.521 176.117 -0.121 0.000 1.104 42 I CA 0.609 61.825 61.300 -0.140 0.000 1.397 42 I CB -0.236 37.708 38.000 -0.094 0.000 1.072 42 I HN 0.123 nan 8.210 nan 0.000 0.417 43 A N 1.041 123.798 122.820 -0.104 0.000 1.873 43 A HA -0.140 4.215 4.320 0.057 0.000 0.215 43 A C 2.293 179.780 177.584 -0.162 0.000 1.186 43 A CA 1.315 53.296 52.037 -0.093 0.000 0.616 43 A CB -0.833 18.138 19.000 -0.048 0.000 0.823 43 A HN 0.343 nan 8.150 nan 0.000 0.442 44 L N -0.837 120.262 121.223 -0.207 0.000 2.046 44 L HA -0.188 4.186 4.340 0.057 0.000 0.208 44 L C 3.114 179.628 176.870 -0.593 0.000 1.077 44 L CA 1.090 55.738 54.840 -0.320 0.000 0.747 44 L CB -0.573 41.347 42.059 -0.232 0.000 0.896 44 L HN 0.456 nan 8.230 nan 0.000 0.432 45 A N 0.239 122.687 122.820 -0.621 0.000 1.902 45 A HA -0.109 4.245 4.320 0.057 0.000 0.217 45 A C 2.386 179.773 177.584 -0.329 0.000 1.181 45 A CA 1.678 53.355 52.037 -0.601 0.000 0.623 45 A CB -1.167 17.724 19.000 -0.183 0.000 0.818 45 A HN 0.443 nan 8.150 nan 0.000 0.443 46 G N -0.249 108.416 108.800 -0.225 0.000 2.402 46 G HA2 -0.134 3.860 3.960 0.057 0.000 0.216 46 G HA3 -0.134 3.860 3.960 0.057 0.000 0.216 46 G C 1.539 176.326 174.900 -0.188 0.000 1.162 46 G CA 0.975 45.983 45.100 -0.153 0.000 0.777 46 G HN 0.424 nan 8.290 nan 0.000 0.539 47 L N 0.710 121.798 121.223 -0.226 0.000 2.141 47 L HA -0.055 4.319 4.340 0.057 0.000 0.209 47 L C 3.165 179.833 176.870 -0.337 0.000 1.094 47 L CA 0.942 55.647 54.840 -0.225 0.000 0.763 47 L CB -0.297 41.644 42.059 -0.197 0.000 0.908 47 L HN 0.178 nan 8.230 nan 0.000 0.437 48 S N 0.235 115.641 115.700 -0.491 0.000 2.356 48 S HA -0.131 4.374 4.470 0.057 0.000 0.223 48 S C 1.957 175.975 174.600 -0.971 0.000 1.032 48 S CA 1.236 58.893 58.200 -0.905 0.000 1.005 48 S CB -0.231 62.477 63.200 -0.820 0.000 0.867 48 S HN 0.278 nan 8.310 nan 0.000 0.449 49 I N 1.490 121.806 120.570 -0.423 0.000 2.163 49 I HA -0.220 3.984 4.170 0.057 0.000 0.243 49 I C 2.084 178.151 176.117 -0.083 0.000 1.085 49 I CA 1.187 62.402 61.300 -0.142 0.000 1.347 49 I CB -0.461 37.515 38.000 -0.039 0.000 1.044 49 I HN 0.229 nan 8.210 nan 0.000 0.408 50 L N -0.211 120.943 121.223 -0.115 0.000 2.046 50 L HA -0.217 4.158 4.340 0.057 0.000 0.208 50 L C 2.578 179.460 176.870 0.021 0.000 1.077 50 L CA 0.962 55.782 54.840 -0.035 0.000 0.747 50 L CB -0.559 41.462 42.059 -0.064 0.000 0.896 50 L HN 0.290 nan 8.230 nan 0.000 0.432 51 L N -0.748 120.432 121.223 -0.072 0.000 2.056 51 L HA -0.176 4.198 4.340 0.057 0.000 0.207 51 L C 2.323 179.391 176.870 0.330 0.000 1.078 51 L CA 1.816 56.706 54.840 0.083 0.000 0.749 51 L CB -0.548 41.501 42.059 -0.017 0.000 0.901 51 L HN 0.001 nan 8.230 nan 0.000 0.433 52 F N -0.997 119.056 119.950 0.172 0.000 2.234 52 F HA -0.076 4.485 4.527 0.057 0.000 0.299 52 F C 2.521 178.393 175.800 0.119 0.000 1.087 52 F CA 0.920 59.009 58.000 0.148 0.000 1.340 52 F CB -1.511 37.570 39.000 0.135 0.000 1.031 52 F HN -0.077 nan 8.300 nan 0.000 0.500 53 V N -0.554 119.539 119.914 0.297 0.000 2.453 53 V HA -0.274 3.880 4.120 0.057 0.000 0.247 53 V C 2.253 178.463 176.094 0.193 0.000 1.048 53 V CA 1.445 63.865 62.300 0.200 0.000 1.049 53 V CB -0.819 31.097 31.823 0.155 0.000 0.672 53 V HN 0.240 nan 8.190 nan 0.000 0.457 54 F N 0.334 120.342 119.950 0.096 0.000 2.146 54 F HA -0.181 4.380 4.527 0.057 0.000 0.298 54 F C 2.293 178.143 175.800 0.083 0.000 1.096 54 F CA 1.801 59.846 58.000 0.076 0.000 1.275 54 F CB -0.230 38.810 39.000 0.067 0.000 1.008 54 F HN 0.052 nan 8.300 nan 0.000 0.480 55 M N -0.344 119.339 119.600 0.138 0.000 2.159 55 M HA -0.170 4.344 4.480 0.057 0.000 0.263 55 M C 1.691 177.949 176.300 -0.070 0.000 1.063 55 M CA 2.195 57.515 55.300 0.032 0.000 1.110 55 M CB -0.635 32.068 32.600 0.172 0.000 1.374 55 M HN 0.289 nan 8.290 nan 0.000 0.411 56 T N -2.166 112.375 114.554 -0.021 0.000 3.122 56 T HA 0.132 4.517 4.350 0.057 0.000 0.250 56 T C 1.329 175.993 174.700 -0.060 0.000 1.067 56 T CA -0.374 61.701 62.100 -0.042 0.000 0.966 56 T CB -0.390 68.475 68.868 -0.004 0.000 1.002 56 T HN 0.471 nan 8.240 nan 0.000 0.542 57 R N 1.179 121.618 120.500 -0.103 0.000 2.159 57 R HA 0.040 4.415 4.340 0.057 0.000 0.237 57 R C 2.301 178.546 176.300 -0.091 0.000 1.131 57 R CA 1.554 57.596 56.100 -0.095 0.000 0.982 57 R CB -1.041 29.166 30.300 -0.154 0.000 0.868 57 R HN 0.377 nan 8.270 nan 0.000 0.453 58 G N 1.508 110.240 108.800 -0.113 0.000 2.880 58 G HA2 0.130 4.124 3.960 0.057 0.000 0.209 58 G HA3 0.130 4.124 3.960 0.057 0.000 0.209 58 G C 0.595 175.454 174.900 -0.068 0.000 1.157 58 G CA -0.427 44.618 45.100 -0.091 0.000 0.779 58 G HN 0.062 nan 8.290 nan 0.000 0.539 59 L N 0.865 122.051 121.223 -0.062 0.000 2.514 59 L HA 0.132 4.507 4.340 0.057 0.000 0.280 59 L C 0.610 177.456 176.870 -0.039 0.000 1.223 59 L CA -0.026 54.783 54.840 -0.051 0.000 0.864 59 L CB 0.731 42.764 42.059 -0.044 0.000 1.118 59 L HN 0.062 nan 8.230 nan 0.000 0.494 60 D N -0.240 120.138 120.400 -0.037 0.000 2.461 60 D HA 0.010 4.684 4.640 0.057 0.000 0.266 60 D C 0.086 176.371 176.300 -0.024 0.000 1.085 60 D CA 0.132 54.115 54.000 -0.028 0.000 0.887 60 D CB 0.376 41.159 40.800 -0.029 0.000 1.309 60 D HN 0.568 nan 8.370 nan 0.000 0.498 61 D N 2.257 122.640 120.400 -0.029 0.000 2.383 61 D HA 0.026 4.700 4.640 0.057 0.000 0.252 61 D C -1.303 174.986 176.300 -0.018 0.000 1.166 61 D CA -1.356 52.630 54.000 -0.024 0.000 0.879 61 D CB 1.812 42.594 40.800 -0.030 0.000 1.164 61 D HN -0.100 nan 8.370 nan 0.000 0.462 62 P HA -0.181 nan 4.420 nan 0.000 0.218 62 P C 1.269 178.565 177.300 -0.007 0.000 1.149 62 P CA 0.940 64.035 63.100 -0.007 0.000 0.817 62 P CB 0.240 31.938 31.700 -0.005 0.000 0.785 63 R N 0.118 120.611 120.500 -0.011 0.000 2.090 63 R HA 0.013 4.388 4.340 0.057 0.000 0.228 63 R C 2.326 178.618 176.300 -0.013 0.000 1.110 63 R CA 1.322 57.415 56.100 -0.011 0.000 0.973 63 R CB -0.681 29.609 30.300 -0.016 0.000 0.869 63 R HN 0.040 nan 8.270 nan 0.000 0.440 64 A N 1.082 123.891 122.820 -0.018 0.000 1.930 64 A HA -0.130 4.225 4.320 0.057 0.000 0.217 64 A C 1.894 179.468 177.584 -0.016 0.000 1.175 64 A CA 1.315 53.339 52.037 -0.022 0.000 0.627 64 A CB -0.253 18.725 19.000 -0.036 0.000 0.815 64 A HN 0.288 nan 8.150 nan 0.000 0.443 65 K N -0.489 119.904 120.400 -0.011 0.000 2.097 65 K HA 0.002 4.356 4.320 0.057 0.000 0.205 65 K C 1.918 178.523 176.600 0.009 0.000 1.050 65 K CA 0.995 57.281 56.287 -0.002 0.000 0.938 65 K CB -0.290 32.210 32.500 -0.001 0.000 0.718 65 K HN 0.480 nan 8.250 nan 0.000 0.442 66 L N 1.230 122.458 121.223 0.008 0.000 2.046 66 L HA -0.169 4.205 4.340 0.057 0.000 0.208 66 L C 2.114 178.996 176.870 0.021 0.000 1.077 66 L CA 1.422 56.272 54.840 0.017 0.000 0.747 66 L CB -0.175 41.891 42.059 0.012 0.000 0.896 66 L HN 0.207 nan 8.230 nan 0.000 0.432 67 I N -0.194 120.382 120.570 0.010 0.000 2.252 67 I HA -0.244 3.960 4.170 0.057 0.000 0.245 67 I C 2.757 178.884 176.117 0.018 0.000 1.102 67 I CA 1.072 62.379 61.300 0.011 0.000 1.385 67 I CB -0.429 37.569 38.000 -0.003 0.000 1.064 67 I HN 0.249 nan 8.210 nan 0.000 0.414 68 A N 0.408 123.233 122.820 0.009 0.000 1.898 68 A HA -0.120 4.234 4.320 0.057 0.000 0.216 68 A C 2.429 180.041 177.584 0.047 0.000 1.181 68 A CA 1.499 53.542 52.037 0.010 0.000 0.620 68 A CB -0.885 18.115 19.000 0.001 0.000 0.819 68 A HN 0.217 nan 8.150 nan 0.000 0.442 69 V N -0.339 119.606 119.914 0.051 0.000 2.343 69 V HA -0.219 3.935 4.120 0.057 0.000 0.247 69 V C 2.813 178.959 176.094 0.087 0.000 1.051 69 V CA 2.311 64.653 62.300 0.070 0.000 1.036 69 V CB -0.814 31.043 31.823 0.056 0.000 0.654 69 V HN 0.664 nan 8.190 nan 0.000 0.451 70 S N -0.508 115.239 115.700 0.080 0.000 2.383 70 S HA -0.233 4.272 4.470 0.057 0.000 0.229 70 S C 2.048 176.727 174.600 0.132 0.000 1.030 70 S CA 2.410 60.669 58.200 0.098 0.000 1.002 70 S CB -0.366 62.886 63.200 0.088 0.000 0.829 70 S HN 0.710 nan 8.310 nan 0.000 0.467 71 T N 1.982 116.612 114.554 0.126 0.000 2.812 71 T HA 0.132 4.516 4.350 0.057 0.000 0.264 71 T C 1.710 176.529 174.700 0.199 0.000 1.042 71 T CA 1.279 63.474 62.100 0.160 0.000 1.140 71 T CB -0.293 68.611 68.868 0.059 0.000 0.870 71 T HN 0.395 nan 8.240 nan 0.000 0.445 72 I N 0.816 121.496 120.570 0.185 0.000 2.454 72 I HA -0.082 4.123 4.170 0.057 0.000 0.254 72 I C 2.012 178.267 176.117 0.231 0.000 1.156 72 I CA 0.953 62.411 61.300 0.263 0.000 1.433 72 I CB -0.286 37.844 38.000 0.216 0.000 1.082 72 I HN 0.201 nan 8.210 nan 0.000 0.432 73 L N -0.294 121.035 121.223 0.177 0.000 2.275 73 L HA -0.152 4.222 4.340 0.057 0.000 0.215 73 L C 2.435 179.409 176.870 0.174 0.000 1.119 73 L CA 0.507 55.438 54.840 0.152 0.000 0.790 73 L CB -0.313 41.818 42.059 0.119 0.000 0.919 73 L HN 0.085 nan 8.230 nan 0.000 0.443 74 V N 0.831 120.875 119.914 0.217 0.000 2.261 74 V HA -0.158 3.996 4.120 0.057 0.000 0.246 74 V C -0.277 175.987 176.094 0.283 0.000 1.047 74 V CA 2.136 64.576 62.300 0.233 0.000 1.015 74 V CB -1.475 30.507 31.823 0.266 0.000 0.642 74 V HN 0.390 nan 8.190 nan 0.000 0.446 75 P HA 0.006 nan 4.420 nan 0.000 0.231 75 P C 1.761 179.188 177.300 0.212 0.000 1.168 75 P CA 0.872 64.184 63.100 0.354 0.000 0.779 75 P CB 0.199 32.100 31.700 0.335 0.000 0.844 76 V N 0.255 120.275 119.914 0.177 0.000 2.379 76 V HA -0.150 4.005 4.120 0.057 0.000 0.245 76 V C 2.746 178.906 176.094 0.109 0.000 1.044 76 V CA 1.525 63.896 62.300 0.118 0.000 1.036 76 V CB -0.924 30.962 31.823 0.105 0.000 0.664 76 V HN -0.050 nan 8.190 nan 0.000 0.453 77 V N -0.682 119.305 119.914 0.123 0.000 2.548 77 V HA -0.199 3.955 4.120 0.057 0.000 0.249 77 V C 2.618 178.779 176.094 0.112 0.000 1.055 77 V CA 2.131 64.488 62.300 0.095 0.000 1.065 77 V CB -0.304 31.573 31.823 0.090 0.000 0.681 77 V HN 0.590 nan 8.190 nan 0.000 0.462 78 S N -0.446 115.369 115.700 0.193 0.000 2.368 78 S HA -0.146 4.358 4.470 0.057 0.000 0.225 78 S C 2.019 176.800 174.600 0.302 0.000 1.030 78 S CA 1.713 60.086 58.200 0.289 0.000 0.999 78 S CB -0.292 63.195 63.200 0.478 0.000 0.844 78 S HN 0.545 nan 8.310 nan 0.000 0.459 79 I N 0.942 121.632 120.570 0.200 0.000 2.315 79 I HA -0.119 4.086 4.170 0.057 0.000 0.248 79 I C 2.338 178.507 176.117 0.087 0.000 1.117 79 I CA 1.250 62.630 61.300 0.132 0.000 1.404 79 I CB -0.445 37.584 38.000 0.048 0.000 1.071 79 I HN 0.401 nan 8.210 nan 0.000 0.419 80 A N -0.576 122.277 122.820 0.055 0.000 1.930 80 A HA -0.210 4.144 4.320 0.057 0.000 0.217 80 A C 2.436 179.995 177.584 -0.042 0.000 1.175 80 A CA 1.828 53.867 52.037 0.004 0.000 0.627 80 A CB -0.870 18.130 19.000 0.001 0.000 0.815 80 A HN 0.487 nan 8.150 nan 0.000 0.443 81 S N -1.603 114.065 115.700 -0.054 0.000 2.359 81 S HA -0.189 4.315 4.470 0.057 0.000 0.224 81 S C 1.871 176.300 174.600 -0.285 0.000 1.035 81 S CA 1.672 59.752 58.200 -0.199 0.000 1.018 81 S CB -0.513 62.542 63.200 -0.241 0.000 0.876 81 S HN 0.609 nan 8.310 nan 0.000 0.448 82 Y N 1.574 121.800 120.300 -0.124 0.000 2.439 82 Y HA 0.026 4.610 4.550 0.058 0.000 0.292 82 Y C 2.851 178.624 175.900 -0.212 0.000 1.130 82 Y CA 1.401 59.399 58.100 -0.169 0.000 1.254 82 Y CB -0.639 37.744 38.460 -0.128 0.000 1.000 82 Y HN 0.281 nan 8.280 nan 0.000 0.554 83 T N -1.262 113.271 114.554 -0.036 0.000 2.896 83 T HA -0.083 4.301 4.350 0.057 0.000 0.263 83 T C 2.269 176.900 174.700 -0.116 0.000 1.050 83 T CA 1.227 63.279 62.100 -0.079 0.000 1.140 83 T CB -0.687 68.154 68.868 -0.044 0.000 0.877 83 T HN 0.525 nan 8.240 nan 0.000 0.457 84 G N 1.256 109.965 108.800 -0.153 0.000 2.422 84 G HA2 -0.089 3.906 3.960 0.057 0.000 0.218 84 G HA3 -0.089 3.906 3.960 0.057 0.000 0.218 84 G C 1.451 176.190 174.900 -0.268 0.000 1.146 84 G CA 0.453 45.428 45.100 -0.208 0.000 0.769 84 G HN 0.412 nan 8.290 nan 0.000 0.547 85 L N 0.486 121.532 121.223 -0.295 0.000 2.049 85 L HA 0.093 4.468 4.340 0.057 0.000 0.203 85 L C 3.358 180.122 176.870 -0.177 0.000 1.074 85 L CA 0.993 55.650 54.840 -0.307 0.000 0.749 85 L CB -0.444 41.404 42.059 -0.351 0.000 0.907 85 L HN 0.248 nan 8.230 nan 0.000 0.439 86 A N 0.028 122.746 122.820 -0.170 0.000 2.019 86 A HA -0.188 4.166 4.320 0.057 0.000 0.219 86 A C 2.427 180.086 177.584 0.124 0.000 1.164 86 A CA 1.875 53.822 52.037 -0.149 0.000 0.644 86 A CB -0.617 18.041 19.000 -0.570 0.000 0.805 86 A HN 0.528 nan 8.150 nan 0.000 0.449 87 S N -2.319 113.426 115.700 0.075 0.000 2.527 87 S HA 0.358 4.862 4.470 0.057 0.000 0.222 87 S C 1.525 176.193 174.600 0.113 0.000 0.985 87 S CA 1.116 59.396 58.200 0.134 0.000 0.921 87 S CB -0.186 62.990 63.200 -0.040 0.000 0.772 87 S HN 1.872 nan 8.310 nan 0.000 0.529 88 G N 0.925 109.753 108.800 0.048 0.000 2.199 88 G HA2 -0.298 3.697 3.960 0.057 0.000 0.254 88 G HA3 -0.298 3.697 3.960 0.057 0.000 0.254 88 G C 0.559 175.408 174.900 -0.086 0.000 0.982 88 G CA 0.391 45.495 45.100 0.008 0.000 0.632 88 G HN 0.618 nan 8.290 nan 0.000 0.529 89 L N 1.787 122.940 121.223 -0.117 0.000 2.012 89 L HA 0.131 4.505 4.340 0.057 0.000 0.210 89 L C 2.541 179.260 176.870 -0.251 0.000 1.073 89 L CA 3.411 58.173 54.840 -0.129 0.000 0.748 89 L CB -0.483 41.503 42.059 -0.121 0.000 0.891 89 L HN 0.716 nan 8.230 nan 0.000 0.431 90 T N -2.515 111.731 114.554 -0.513 0.000 3.258 90 T HA 0.418 4.802 4.350 0.057 0.000 0.259 90 T C 0.196 174.024 174.700 -1.455 0.000 0.963 90 T CA -0.329 61.042 62.100 -1.216 0.000 0.919 90 T CB -0.865 67.293 68.868 -1.184 0.000 1.110 90 T HN 0.145 nan 8.240 nan 0.000 0.550 91 I N 0.701 120.830 120.570 -0.736 0.000 2.608 91 I HA 0.574 4.778 4.170 0.057 0.000 0.295 91 I C -0.354 175.694 176.117 -0.114 0.000 1.049 91 I CA -0.813 60.192 61.300 -0.492 0.000 1.063 91 I CB 2.443 40.281 38.000 -0.270 0.000 1.248 91 I HN 0.120 nan 8.210 nan 0.000 0.424 92 S N 3.265 119.005 115.700 0.066 0.000 2.627 92 S HA 0.513 5.018 4.470 0.057 0.000 0.283 92 S C -1.209 173.413 174.600 0.036 0.000 1.127 92 S CA -0.583 57.714 58.200 0.161 0.000 0.863 92 S CB 2.714 66.124 63.200 0.351 0.000 1.121 92 S HN 0.384 nan 8.310 nan 0.000 0.479 93 V N 3.721 123.632 119.914 -0.005 0.000 2.347 93 V HA 0.616 4.770 4.120 0.057 0.000 0.280 93 V C -1.277 174.796 176.094 -0.034 0.000 1.021 93 V CA -0.320 61.944 62.300 -0.059 0.000 0.847 93 V CB 0.047 31.814 31.823 -0.094 0.000 0.990 93 V HN 0.705 nan 8.190 nan 0.000 0.444 94 L N 5.373 126.571 121.223 -0.040 0.000 2.333 94 L HA 0.681 5.056 4.340 0.057 0.000 0.269 94 L C -0.187 176.642 176.870 -0.068 0.000 1.010 94 L CA -0.802 54.012 54.840 -0.043 0.000 0.818 94 L CB 2.324 44.363 42.059 -0.033 0.000 1.306 94 L HN 0.512 nan 8.230 nan 0.000 0.430 95 E N 2.015 122.177 120.200 -0.063 0.000 2.175 95 E HA 0.382 4.767 4.350 0.057 0.000 0.278 95 E C -0.803 175.739 176.600 -0.096 0.000 0.969 95 E CA -0.835 55.522 56.400 -0.072 0.000 0.796 95 E CB 1.714 31.387 29.700 -0.045 0.000 1.104 95 E HN 0.302 nan 8.360 nan 0.000 0.395 96 M N 4.158 123.664 119.600 -0.156 0.000 2.233 96 M HA 0.223 4.737 4.480 0.057 0.000 0.350 96 M C -1.977 174.275 176.300 -0.080 0.000 1.176 96 M CA -2.545 52.616 55.300 -0.232 0.000 1.150 96 M CB -0.344 31.919 32.600 -0.562 0.000 1.530 96 M HN 0.302 nan 8.290 nan 0.000 0.459 97 P HA 0.102 nan 4.420 nan 0.000 0.271 97 P C -0.805 176.524 177.300 0.049 0.000 1.244 97 P CA -0.364 62.775 63.100 0.064 0.000 0.793 97 P CB 0.185 31.977 31.700 0.153 0.000 0.984 98 A N 0.555 123.405 122.820 0.051 0.000 2.561 98 A HA 0.367 4.721 4.320 0.057 0.000 0.251 98 A C 1.520 179.111 177.584 0.011 0.000 1.062 98 A CA 0.893 52.946 52.037 0.026 0.000 0.761 98 A CB -1.687 17.334 19.000 0.035 0.000 0.986 98 A HN 0.911 nan 8.150 nan 0.000 0.510 99 G N 0.955 109.723 108.800 -0.053 0.000 2.258 99 G HA2 -0.249 3.745 3.960 0.057 0.000 0.233 99 G HA3 -0.249 3.745 3.960 0.057 0.000 0.233 99 G C 0.450 175.145 174.900 -0.341 0.000 1.006 99 G CA 0.378 45.404 45.100 -0.123 0.000 0.620 99 G HN 1.379 nan 8.290 nan 0.000 0.511 100 H N 0.666 119.406 119.070 -0.551 0.000 3.094 100 H HA 0.168 4.759 4.556 0.058 0.000 0.320 100 H C 1.560 176.748 175.328 -0.234 0.000 1.000 100 H CA 0.506 56.139 56.048 -0.691 0.000 1.413 100 H CB -0.083 29.476 29.762 -0.339 0.000 1.405 100 H HN 0.178 nan 8.280 nan 0.000 0.586 101 F N 3.038 122.851 119.950 -0.229 0.000 2.271 101 F HA -0.215 4.345 4.527 0.054 0.000 0.302 101 F C 2.281 178.162 175.800 0.136 0.000 1.063 101 F CA 1.525 59.523 58.000 -0.003 0.000 1.362 101 F CB 0.103 39.094 39.000 -0.015 0.000 1.060 101 F HN 0.640 nan 8.300 nan 0.000 0.521 102 A N -0.337 122.807 122.820 0.539 0.000 2.538 102 A HA 0.167 4.521 4.320 0.057 0.000 0.269 102 A C 0.445 178.090 177.584 0.102 0.000 1.231 102 A CA -0.424 51.774 52.037 0.268 0.000 0.948 102 A CB -0.720 18.411 19.000 0.219 0.000 1.110 102 A HN 0.380 nan 8.150 nan 0.000 0.529 103 E N -0.916 119.339 120.200 0.093 0.000 2.398 103 E HA 0.418 4.803 4.350 0.057 0.000 0.263 103 E C 0.943 177.542 176.600 -0.002 0.000 1.046 103 E CA 0.183 56.583 56.400 -0.000 0.000 0.908 103 E CB 0.405 30.101 29.700 -0.007 0.000 0.963 103 E HN 0.793 nan 8.360 nan 0.000 0.431 104 G N 2.446 111.237 108.800 -0.015 0.000 2.199 104 G HA2 -0.313 3.681 3.960 0.057 0.000 0.254 104 G HA3 -0.313 3.681 3.960 0.057 0.000 0.254 104 G C 0.256 175.153 174.900 -0.004 0.000 0.982 104 G CA 0.238 45.332 45.100 -0.009 0.000 0.632 104 G HN 0.617 nan 8.290 nan 0.000 0.529 105 S N 0.085 115.784 115.700 -0.003 0.000 2.596 105 S HA 0.640 5.145 4.470 0.057 0.000 0.260 105 S C 0.594 175.189 174.600 -0.009 0.000 1.336 105 S CA 0.492 58.694 58.200 0.002 0.000 0.993 105 S CB 1.467 64.672 63.200 0.007 0.000 0.923 105 S HN 1.697 nan 8.310 nan 0.000 0.567 106 S N -0.810 114.889 115.700 -0.001 0.000 2.627 106 S HA 0.625 5.130 4.470 0.057 0.000 0.283 106 S C -0.039 174.558 174.600 -0.005 0.000 1.127 106 S CA -0.634 57.562 58.200 -0.007 0.000 0.863 106 S CB 1.533 64.736 63.200 0.004 0.000 1.121 106 S HN 0.498 nan 8.310 nan 0.000 0.479 107 V N 1.205 121.104 119.914 -0.025 0.000 3.219 107 V HA 0.460 4.615 4.120 0.057 0.000 0.240 107 V C 0.115 176.238 176.094 0.047 0.000 1.222 107 V CA 0.243 62.522 62.300 -0.035 0.000 1.181 107 V CB -0.695 31.002 31.823 -0.209 0.000 0.941 107 V HN 0.993 nan 8.190 nan 0.000 0.471 108 M N 1.809 121.429 119.600 0.032 0.000 4.039 108 M HA -0.110 4.405 4.480 0.057 0.000 0.157 108 M C -1.666 174.715 176.300 0.135 0.000 1.531 108 M CA 0.235 55.582 55.300 0.078 0.000 1.095 108 M CB -0.614 32.045 32.600 0.098 0.000 1.345 108 M HN 0.172 nan 8.290 nan 0.000 0.200 109 L N 4.017 125.295 121.223 0.091 0.000 2.264 109 L HA 0.582 4.956 4.340 0.057 0.000 0.287 109 L C 1.428 178.358 176.870 0.100 0.000 1.039 109 L CA 1.484 56.398 54.840 0.125 0.000 0.829 109 L CB -0.014 42.086 42.059 0.068 0.000 1.211 109 L HN 1.037 nan 8.230 nan 0.000 0.427 110 G N 4.165 113.030 108.800 0.109 0.000 2.601 110 G HA2 -0.350 3.644 3.960 0.057 0.000 0.306 110 G HA3 -0.350 3.644 3.960 0.057 0.000 0.306 110 G C 0.794 175.726 174.900 0.053 0.000 1.172 110 G CA 0.383 45.523 45.100 0.067 0.000 0.966 110 G HN 0.839 nan 8.290 nan 0.000 0.542 111 G N 1.238 110.063 108.800 0.042 0.000 2.887 111 G HA2 0.488 4.483 3.960 0.057 0.000 0.211 111 G HA3 0.488 4.483 3.960 0.057 0.000 0.211 111 G C 0.591 175.511 174.900 0.032 0.000 1.152 111 G CA 1.197 46.317 45.100 0.033 0.000 0.769 111 G HN 1.078 nan 8.290 nan 0.000 0.541 112 E N 0.055 120.277 120.200 0.036 0.000 2.248 112 E HA 0.586 4.970 4.350 0.057 0.000 0.272 112 E C -1.031 175.588 176.600 0.031 0.000 1.008 112 E CA -0.810 55.607 56.400 0.029 0.000 0.856 112 E CB 1.807 31.521 29.700 0.024 0.000 1.120 112 E HN 0.066 nan 8.360 nan 0.000 0.397 113 E N 1.998 122.212 120.200 0.022 0.000 2.176 113 E HA 0.378 4.762 4.350 0.057 0.000 0.267 113 E C -1.467 175.136 176.600 0.006 0.000 0.893 113 E CA -0.884 55.528 56.400 0.019 0.000 0.761 113 E CB 1.771 31.483 29.700 0.020 0.000 1.133 113 E HN 0.412 nan 8.360 nan 0.000 0.409 114 V N 3.557 123.467 119.914 -0.006 0.000 2.769 114 V HA 0.282 4.436 4.120 0.057 0.000 0.312 114 V C -0.252 175.827 176.094 -0.025 0.000 1.061 114 V CA -1.023 61.266 62.300 -0.018 0.000 0.931 114 V CB 2.026 33.831 31.823 -0.030 0.000 1.010 114 V HN 0.741 nan 8.190 nan 0.000 0.433 115 D N 2.065 122.450 120.400 -0.024 0.000 2.302 115 D HA 0.575 5.249 4.640 0.057 0.000 0.248 115 D C 0.441 176.716 176.300 -0.042 0.000 1.094 115 D CA 1.085 55.069 54.000 -0.027 0.000 0.897 115 D CB 1.842 42.629 40.800 -0.022 0.000 1.200 115 D HN 1.013 nan 8.370 nan 0.000 0.429 116 G N -0.363 108.408 108.800 -0.048 0.000 2.331 116 G HA2 0.154 4.149 3.960 0.057 0.000 0.402 116 G HA3 0.154 4.149 3.960 0.057 0.000 0.402 116 G C -0.890 173.964 174.900 -0.076 0.000 1.275 116 G CA -0.364 44.696 45.100 -0.066 0.000 1.003 116 G HN 0.656 nan 8.290 nan 0.000 0.500 117 V N -2.716 117.144 119.914 -0.090 0.000 3.001 117 V HA 0.868 5.022 4.120 0.057 0.000 0.314 117 V C 0.382 176.413 176.094 -0.106 0.000 1.099 117 V CA -1.073 61.174 62.300 -0.088 0.000 0.989 117 V CB 1.809 33.583 31.823 -0.082 0.000 1.040 117 V HN 1.375 nan 8.190 nan 0.000 0.434 118 V N 2.516 122.357 119.914 -0.122 0.000 2.387 118 V HA 0.252 4.407 4.120 0.057 0.000 0.260 118 V C 0.672 176.730 176.094 -0.060 0.000 1.054 118 V CA 0.411 62.622 62.300 -0.148 0.000 0.967 118 V CB 0.378 32.081 31.823 -0.200 0.000 1.036 118 V HN 1.037 nan 8.190 nan 0.000 0.481 119 T N 7.520 122.057 114.554 -0.029 0.000 2.738 119 T HA 0.390 4.774 4.350 0.057 0.000 0.298 119 T C 0.420 175.104 174.700 -0.027 0.000 0.962 119 T CA -0.189 61.938 62.100 0.044 0.000 0.972 119 T CB 0.411 69.364 68.868 0.142 0.000 0.928 119 T HN 0.506 nan 8.240 nan 0.000 0.474 120 M N 4.290 123.810 119.600 -0.133 0.000 3.654 120 M HA 0.186 4.700 4.480 0.057 0.000 0.212 120 M C 1.256 177.132 176.300 -0.706 0.000 1.354 120 M CA -0.582 54.474 55.300 -0.406 0.000 1.564 120 M CB 0.030 32.433 32.600 -0.329 0.000 1.056 120 M HN 0.781 nan 8.290 nan 0.000 0.608 121 W N -0.543 120.477 121.300 -0.467 0.000 2.468 121 W HA 0.038 4.732 4.660 0.056 0.000 0.262 121 W C 1.084 177.198 176.519 -0.675 0.000 1.241 121 W CA 0.841 57.857 57.345 -0.548 0.000 1.232 121 W CB -1.240 28.123 29.460 -0.161 0.000 1.124 121 W HN 0.544 nan 8.180 nan 0.000 0.597 122 G N 1.740 109.941 108.800 -1.000 0.000 2.450 122 G HA2 -0.295 3.700 3.960 0.057 0.000 0.220 122 G HA3 -0.295 3.700 3.960 0.057 0.000 0.220 122 G C 1.858 176.283 174.900 -0.791 0.000 1.130 122 G CA 1.054 45.641 45.100 -0.855 0.000 0.760 122 G HN 0.259 nan 8.290 nan 0.000 0.557 123 R N -0.768 119.076 120.500 -1.094 0.000 2.062 123 R HA -0.076 4.298 4.340 0.057 0.000 0.231 123 R C 2.401 177.593 176.300 -1.846 0.000 1.136 123 R CA 1.599 56.877 56.100 -1.370 0.000 0.948 123 R CB -0.513 28.907 30.300 -1.466 0.000 0.845 123 R HN 0.485 nan 8.270 nan 0.000 0.430 124 Y N 0.574 120.059 120.300 -1.359 0.000 2.224 124 Y HA -0.173 4.415 4.550 0.063 0.000 0.289 124 Y C 2.112 177.698 175.900 -0.523 0.000 1.146 124 Y CA 0.351 57.823 58.100 -1.047 0.000 1.182 124 Y CB -0.922 37.232 38.460 -0.509 0.000 0.983 124 Y HN 0.059 nan 8.280 nan 0.000 0.524 125 L N 0.452 121.518 121.223 -0.262 0.000 2.027 125 L HA -0.135 4.240 4.340 0.057 0.000 0.206 125 L C 2.411 179.197 176.870 -0.140 0.000 1.074 125 L CA 2.616 57.391 54.840 -0.109 0.000 0.745 125 L CB -1.257 40.821 42.059 0.032 0.000 0.898 125 L HN 0.414 nan 8.230 nan 0.000 0.433 126 T N -4.657 109.751 114.554 -0.243 0.000 2.995 126 T HA -0.164 4.220 4.350 0.057 0.000 0.269 126 T C 1.643 176.343 174.700 -0.001 0.000 1.091 126 T CA 0.566 62.587 62.100 -0.132 0.000 1.128 126 T CB -0.762 68.010 68.868 -0.160 0.000 0.891 126 T HN 0.414 nan 8.240 nan 0.000 0.492 127 W N 2.086 123.279 121.300 -0.179 0.000 2.392 127 W HA 0.322 5.014 4.660 0.053 0.000 0.279 127 W C 2.766 179.170 176.519 -0.192 0.000 1.225 127 W CA -0.200 57.001 57.345 -0.241 0.000 1.233 127 W CB -1.300 27.965 29.460 -0.324 0.000 1.122 127 W HN 0.449 nan 8.180 nan 0.000 0.561 128 A N -0.542 122.321 122.820 0.072 0.000 2.172 128 A HA -0.027 4.327 4.320 0.057 0.000 0.216 128 A C 2.022 179.617 177.584 0.018 0.000 1.154 128 A CA 1.130 53.178 52.037 0.019 0.000 0.701 128 A CB -0.533 18.461 19.000 -0.010 0.000 0.789 128 A HN 0.293 nan 8.150 nan 0.000 0.465 129 L N -1.138 120.101 121.223 0.027 0.000 2.467 129 L HA 0.011 4.385 4.340 0.057 0.000 0.213 129 L C 2.743 179.643 176.870 0.050 0.000 1.053 129 L CA 1.022 55.882 54.840 0.033 0.000 0.847 129 L CB -0.199 41.875 42.059 0.025 0.000 1.075 129 L HN 0.445 nan 8.230 nan 0.000 0.479 130 S N -1.018 114.713 115.700 0.052 0.000 2.406 130 S HA -0.127 4.378 4.470 0.057 0.000 0.224 130 S C 2.025 176.642 174.600 0.028 0.000 1.030 130 S CA 1.032 59.266 58.200 0.056 0.000 0.958 130 S CB -0.753 62.487 63.200 0.066 0.000 0.811 130 S HN 0.479 nan 8.310 nan 0.000 0.489 131 T N 0.177 114.709 114.554 -0.036 0.000 2.867 131 T HA 0.120 4.504 4.350 0.057 0.000 0.268 131 T C -0.849 173.941 174.700 0.150 0.000 1.057 131 T CA 0.699 62.777 62.100 -0.037 0.000 1.136 131 T CB -1.649 67.021 68.868 -0.329 0.000 0.874 131 T HN 0.332 nan 8.240 nan 0.000 0.466 132 P HA 0.103 nan 4.420 nan 0.000 0.219 132 P C 1.703 179.093 177.300 0.149 0.000 1.150 132 P CA 0.753 63.933 63.100 0.135 0.000 0.814 132 P CB -0.116 31.634 31.700 0.083 0.000 0.787 133 M N -1.631 118.047 119.600 0.129 0.000 2.254 133 M HA -0.022 4.492 4.480 0.057 0.000 0.265 133 M C 2.081 178.483 176.300 0.170 0.000 1.066 133 M CA 1.293 56.675 55.300 0.137 0.000 1.123 133 M CB -1.210 31.465 32.600 0.125 0.000 1.388 133 M HN 0.002 nan 8.290 nan 0.000 0.425 134 I N -0.278 120.395 120.570 0.172 0.000 2.252 134 I HA -0.281 3.923 4.170 0.057 0.000 0.245 134 I C 2.164 178.417 176.117 0.226 0.000 1.102 134 I CA 0.738 62.137 61.300 0.165 0.000 1.385 134 I CB -0.286 37.749 38.000 0.058 0.000 1.064 134 I HN 0.161 nan 8.210 nan 0.000 0.414 135 L N 0.161 121.539 121.223 0.259 0.000 2.093 135 L HA -0.173 4.201 4.340 0.057 0.000 0.208 135 L C 2.199 179.232 176.870 0.272 0.000 1.085 135 L CA 1.589 56.626 54.840 0.328 0.000 0.755 135 L CB -1.018 41.256 42.059 0.358 0.000 0.904 135 L HN 0.243 nan 8.230 nan 0.000 0.435 136 L N -0.683 120.658 121.223 0.196 0.000 2.056 136 L HA -0.146 4.228 4.340 0.057 0.000 0.207 136 L C 2.420 179.321 176.870 0.051 0.000 1.078 136 L CA 2.034 56.946 54.840 0.119 0.000 0.749 136 L CB -0.887 41.241 42.059 0.115 0.000 0.901 136 L HN 0.286 nan 8.230 nan 0.000 0.433 137 A N 0.130 123.012 122.820 0.103 0.000 1.877 137 A HA -0.191 4.164 4.320 0.057 0.000 0.216 137 A C 2.304 179.910 177.584 0.036 0.000 1.186 137 A CA 1.574 53.663 52.037 0.086 0.000 0.620 137 A CB -0.708 18.395 19.000 0.170 0.000 0.822 137 A HN 0.496 nan 8.150 nan 0.000 0.443 138 L N -0.818 120.466 121.223 0.102 0.000 2.046 138 L HA -0.135 4.239 4.340 0.057 0.000 0.208 138 L C 2.842 179.517 176.870 -0.324 0.000 1.077 138 L CA 1.180 56.062 54.840 0.069 0.000 0.747 138 L CB -0.796 41.429 42.059 0.275 0.000 0.896 138 L HN 0.524 nan 8.230 nan 0.000 0.432 139 G N -0.033 108.326 108.800 -0.735 0.000 2.421 139 G HA2 -0.239 3.755 3.960 0.057 0.000 0.216 139 G HA3 -0.239 3.755 3.960 0.057 0.000 0.216 139 G C 1.598 176.040 174.900 -0.763 0.000 1.171 139 G CA 0.598 44.785 45.100 -1.523 0.000 0.775 139 G HN 0.238 nan 8.290 nan 0.000 0.543 140 L N -0.239 120.763 121.223 -0.369 0.000 2.046 140 L HA -0.041 4.333 4.340 0.057 0.000 0.208 140 L C 2.702 179.449 176.870 -0.206 0.000 1.077 140 L CA 0.679 55.389 54.840 -0.218 0.000 0.747 140 L CB -0.451 41.546 42.059 -0.103 0.000 0.896 140 L HN 0.257 nan 8.230 nan 0.000 0.432 141 L N 0.342 121.457 121.223 -0.181 0.000 2.079 141 L HA -0.139 4.235 4.340 0.057 0.000 0.210 141 L C 2.340 179.093 176.870 -0.195 0.000 1.081 141 L CA 1.978 56.744 54.840 -0.123 0.000 0.752 141 L CB -0.548 41.473 42.059 -0.064 0.000 0.896 141 L HN 0.132 nan 8.230 nan 0.000 0.433 142 A N -1.075 121.524 122.820 -0.368 0.000 2.238 142 A HA 0.401 4.756 4.320 0.057 0.000 0.208 142 A C 1.671 179.006 177.584 -0.414 0.000 1.177 142 A CA 0.530 52.241 52.037 -0.542 0.000 0.804 142 A CB -0.925 17.476 19.000 -0.999 0.000 0.823 142 A HN 0.899 nan 8.150 nan 0.000 0.482 143 G N -0.166 108.442 108.800 -0.320 0.000 2.147 143 G HA2 -0.236 3.758 3.960 0.057 0.000 0.244 143 G HA3 -0.236 3.758 3.960 0.057 0.000 0.244 143 G C 0.448 175.229 174.900 -0.199 0.000 1.005 143 G CA 0.744 45.717 45.100 -0.211 0.000 0.713 143 G HN 1.246 nan 8.290 nan 0.000 0.515 144 S N -0.152 115.358 115.700 -0.317 0.000 2.572 144 S HA 0.382 4.886 4.470 0.057 0.000 0.267 144 S C 1.063 175.655 174.600 -0.014 0.000 1.361 144 S CA 0.703 58.809 58.200 -0.157 0.000 1.009 144 S CB 0.305 63.339 63.200 -0.277 0.000 0.888 144 S HN 1.231 nan 8.310 nan 0.000 0.553 145 N N 1.659 120.414 118.700 0.091 0.000 2.491 145 N HA 0.568 5.343 4.740 0.057 0.000 0.279 145 N C 0.881 176.465 175.510 0.123 0.000 1.236 145 N CA -0.172 52.926 53.050 0.079 0.000 0.982 145 N CB 0.136 38.667 38.487 0.074 0.000 1.194 145 N HN 0.535 nan 8.380 nan 0.000 0.582 146 A N -0.339 122.540 122.820 0.097 0.000 1.902 146 A HA -0.132 4.223 4.320 0.057 0.000 0.217 146 A C 1.915 179.606 177.584 0.178 0.000 1.181 146 A CA 2.064 54.174 52.037 0.122 0.000 0.623 146 A CB -1.648 17.393 19.000 0.069 0.000 0.818 146 A HN 0.798 nan 8.150 nan 0.000 0.443 147 T N 0.176 114.813 114.554 0.139 0.000 2.665 147 T HA -0.180 4.205 4.350 0.057 0.000 0.268 147 T C 1.906 176.765 174.700 0.265 0.000 1.035 147 T CA 1.925 64.122 62.100 0.161 0.000 1.151 147 T CB -0.223 68.707 68.868 0.103 0.000 0.862 147 T HN 0.579 nan 8.240 nan 0.000 0.438 148 K N 0.269 120.828 120.400 0.266 0.000 2.103 148 K HA 0.091 4.445 4.320 0.057 0.000 0.204 148 K C 2.176 179.015 176.600 0.399 0.000 1.052 148 K CA 0.511 56.978 56.287 0.299 0.000 0.945 148 K CB -0.167 32.558 32.500 0.376 0.000 0.722 148 K HN 0.126 nan 8.250 nan 0.000 0.443 149 L N 0.374 121.871 121.223 0.457 0.000 2.046 149 L HA -0.150 4.224 4.340 0.057 0.000 0.208 149 L C 2.166 179.247 176.870 0.351 0.000 1.077 149 L CA 1.596 56.711 54.840 0.458 0.000 0.747 149 L CB -0.897 41.344 42.059 0.305 0.000 0.896 149 L HN 0.118 nan 8.230 nan 0.000 0.432 150 F N 0.509 120.566 119.950 0.179 0.000 2.171 150 F HA -0.221 4.341 4.527 0.058 0.000 0.300 150 F C 2.348 178.233 175.800 0.140 0.000 1.090 150 F CA 1.898 59.976 58.000 0.130 0.000 1.293 150 F CB -0.227 38.831 39.000 0.097 0.000 1.013 150 F HN 0.039 nan 8.300 nan 0.000 0.486 151 T N 0.686 115.418 114.554 0.297 0.000 2.701 151 T HA -0.108 4.276 4.350 0.057 0.000 0.263 151 T C 2.266 177.091 174.700 0.207 0.000 1.040 151 T CA 1.380 63.640 62.100 0.267 0.000 1.147 151 T CB -0.944 68.092 68.868 0.280 0.000 0.865 151 T HN 0.359 nan 8.240 nan 0.000 0.426 152 A N 1.418 124.316 122.820 0.129 0.000 1.873 152 A HA -0.094 4.260 4.320 0.057 0.000 0.218 152 A C 2.331 179.992 177.584 0.128 0.000 1.193 152 A CA 1.570 53.651 52.037 0.074 0.000 0.629 152 A CB -0.975 18.019 19.000 -0.010 0.000 0.826 152 A HN 0.515 nan 8.150 nan 0.000 0.447 153 I N 0.136 120.772 120.570 0.111 0.000 2.179 153 I HA -0.254 3.950 4.170 0.057 0.000 0.242 153 I C 2.896 178.974 176.117 -0.067 0.000 1.088 153 I CA 1.911 63.245 61.300 0.057 0.000 1.357 153 I CB -0.717 37.320 38.000 0.062 0.000 1.051 153 I HN 0.590 nan 8.210 nan 0.000 0.409 154 T N -0.782 113.623 114.554 -0.248 0.000 2.737 154 T HA -0.163 4.221 4.350 0.057 0.000 0.265 154 T C 1.726 176.221 174.700 -0.341 0.000 1.038 154 T CA 1.175 63.030 62.100 -0.409 0.000 1.144 154 T CB -0.876 67.528 68.868 -0.772 0.000 0.866 154 T HN 0.130 nan 8.240 nan 0.000 0.434 155 F N 2.260 122.150 119.950 -0.100 0.000 2.293 155 F HA 0.114 4.676 4.527 0.058 0.000 0.300 155 F C 2.248 178.049 175.800 0.002 0.000 1.086 155 F CA 0.864 58.840 58.000 -0.040 0.000 1.375 155 F CB -0.621 38.364 39.000 -0.024 0.000 1.045 155 F HN 0.267 nan 8.300 nan 0.000 0.516 156 D N 0.402 120.898 120.400 0.159 0.000 2.097 156 D HA -0.167 4.507 4.640 0.057 0.000 0.197 156 D C 2.185 178.514 176.300 0.050 0.000 0.984 156 D CA 1.353 55.444 54.000 0.151 0.000 0.826 156 D CB -0.162 40.754 40.800 0.192 0.000 0.973 156 D HN 0.262 nan 8.370 nan 0.000 0.460 157 I N 0.505 121.074 120.570 -0.002 0.000 2.226 157 I HA -0.223 3.982 4.170 0.057 0.000 0.245 157 I C 2.485 178.570 176.117 -0.054 0.000 1.100 157 I CA 1.005 62.283 61.300 -0.037 0.000 1.374 157 I CB -0.372 37.587 38.000 -0.068 0.000 1.057 157 I HN 0.092 nan 8.210 nan 0.000 0.413 158 A N 0.604 123.381 122.820 -0.072 0.000 1.940 158 A HA -0.269 4.085 4.320 0.057 0.000 0.219 158 A C 2.418 179.987 177.584 -0.026 0.000 1.176 158 A CA 1.892 53.892 52.037 -0.061 0.000 0.631 158 A CB -0.644 18.303 19.000 -0.088 0.000 0.814 158 A HN 0.498 nan 8.150 nan 0.000 0.446 159 M N -0.759 118.841 119.600 0.001 0.000 2.132 159 M HA -0.169 4.346 4.480 0.057 0.000 0.263 159 M C 2.098 178.335 176.300 -0.105 0.000 1.065 159 M CA 2.123 57.400 55.300 -0.038 0.000 1.122 159 M CB -0.439 32.158 32.600 -0.005 0.000 1.365 159 M HN 0.463 nan 8.290 nan 0.000 0.411 160 C N -0.062 119.194 119.300 -0.072 0.000 2.440 160 C HA -0.069 4.426 4.460 0.057 0.000 0.278 160 C C 2.701 177.642 174.990 -0.082 0.000 1.295 160 C CA 0.742 59.735 59.018 -0.041 0.000 1.738 160 C CB -0.878 26.868 27.740 0.009 0.000 1.987 160 C HN 0.519 nan 8.230 nan 0.000 0.492 161 V N 1.586 121.442 119.914 -0.096 0.000 2.379 161 V HA -0.159 3.995 4.120 0.057 0.000 0.245 161 V C 2.659 178.618 176.094 -0.225 0.000 1.044 161 V CA 2.476 64.695 62.300 -0.135 0.000 1.036 161 V CB -1.317 30.444 31.823 -0.104 0.000 0.664 161 V HN 0.772 nan 8.190 nan 0.000 0.453 162 T N -1.445 112.994 114.554 -0.192 0.000 2.951 162 T HA -0.039 4.345 4.350 0.057 0.000 0.268 162 T C 1.937 176.400 174.700 -0.395 0.000 1.073 162 T CA 1.286 63.228 62.100 -0.264 0.000 1.134 162 T CB -0.526 68.366 68.868 0.041 0.000 0.884 162 T HN 0.458 nan 8.240 nan 0.000 0.479 163 G N 1.410 110.007 108.800 -0.338 0.000 2.403 163 G HA2 -0.010 3.984 3.960 0.057 0.000 0.216 163 G HA3 -0.010 3.984 3.960 0.057 0.000 0.216 163 G C 1.408 176.060 174.900 -0.413 0.000 1.154 163 G CA 0.759 45.584 45.100 -0.458 0.000 0.784 163 G HN 0.461 nan 8.290 nan 0.000 0.538 164 L N 1.501 122.551 121.223 -0.288 0.000 2.027 164 L HA 0.193 4.568 4.340 0.057 0.000 0.206 164 L C 3.014 179.705 176.870 -0.298 0.000 1.074 164 L CA 2.181 56.929 54.840 -0.154 0.000 0.745 164 L CB -0.866 41.130 42.059 -0.106 0.000 0.898 164 L HN 0.212 nan 8.230 nan 0.000 0.433 165 A N -0.229 122.253 122.820 -0.563 0.000 1.908 165 A HA -0.179 4.175 4.320 0.057 0.000 0.218 165 A C 2.471 179.575 177.584 -0.800 0.000 1.181 165 A CA 2.182 53.637 52.037 -0.969 0.000 0.627 165 A CB -1.301 16.580 19.000 -1.865 0.000 0.818 165 A HN 0.627 nan 8.150 nan 0.000 0.445 166 A N -0.330 122.169 122.820 -0.535 0.000 1.902 166 A HA 0.163 4.517 4.320 0.057 0.000 0.217 166 A C 2.476 180.132 177.584 0.119 0.000 1.181 166 A CA 2.088 54.087 52.037 -0.064 0.000 0.623 166 A CB -0.951 18.000 19.000 -0.080 0.000 0.818 166 A HN 1.121 nan 8.150 nan 0.000 0.443 167 A N -1.202 121.695 122.820 0.127 0.000 2.015 167 A HA 0.123 4.478 4.320 0.057 0.000 0.219 167 A C 1.792 179.426 177.584 0.083 0.000 1.163 167 A CA 1.394 53.567 52.037 0.227 0.000 0.646 167 A CB -0.313 18.866 19.000 0.297 0.000 0.806 167 A HN 0.381 nan 8.150 nan 0.000 0.448 168 L N -0.351 120.846 121.223 -0.044 0.000 2.509 168 L HA 0.104 4.478 4.340 0.057 0.000 0.222 168 L C 0.654 177.482 176.870 -0.071 0.000 1.123 168 L CA 0.883 55.655 54.840 -0.114 0.000 0.856 168 L CB -0.522 41.389 42.059 -0.247 0.000 0.985 168 L HN 0.075 nan 8.230 nan 0.000 0.456 169 T N -0.348 114.200 114.554 -0.009 0.000 2.761 169 T HA 0.237 4.621 4.350 0.057 0.000 0.296 169 T C 1.213 175.974 174.700 0.102 0.000 0.934 169 T CA 0.418 62.579 62.100 0.101 0.000 1.091 169 T CB 0.603 69.639 68.868 0.280 0.000 0.896 169 T HN 0.347 nan 8.240 nan 0.000 0.515 170 T N -1.544 113.056 114.554 0.076 0.000 3.091 170 T HA 0.099 4.484 4.350 0.057 0.000 0.277 170 T C 1.916 176.659 174.700 0.073 0.000 0.996 170 T CA 0.101 62.232 62.100 0.053 0.000 0.897 170 T CB 0.051 68.922 68.868 0.005 0.000 1.109 170 T HN 0.482 nan 8.240 nan 0.000 0.534 171 S N 0.999 116.760 115.700 0.102 0.000 2.406 171 S HA 0.256 4.761 4.470 0.057 0.000 0.224 171 S C 0.903 175.575 174.600 0.121 0.000 1.030 171 S CA 0.194 58.451 58.200 0.096 0.000 0.958 171 S CB -0.120 63.138 63.200 0.096 0.000 0.811 171 S HN 0.496 nan 8.310 nan 0.000 0.489 172 S N -0.665 115.136 115.700 0.168 0.000 2.548 172 S HA 0.387 4.891 4.470 0.057 0.000 0.276 172 S C 0.147 174.930 174.600 0.306 0.000 1.129 172 S CA -0.720 57.603 58.200 0.204 0.000 0.931 172 S CB 1.180 64.480 63.200 0.166 0.000 1.068 172 S HN 0.453 nan 8.310 nan 0.000 0.480 173 H N 4.018 123.220 119.070 0.221 0.000 2.395 173 H HA 0.031 4.627 4.556 0.066 0.000 0.299 173 H C 1.328 176.889 175.328 0.388 0.000 1.070 173 H CA 1.071 57.308 56.048 0.315 0.000 1.356 173 H CB 0.240 30.188 29.762 0.309 0.000 1.401 173 H HN 0.452 nan 8.280 nan 0.000 0.524 174 L N 0.524 121.934 121.223 0.312 0.000 2.072 174 L HA -0.170 4.204 4.340 0.057 0.000 0.205 174 L C 2.407 179.446 176.870 0.282 0.000 1.079 174 L CA 1.098 56.082 54.840 0.240 0.000 0.752 174 L CB -0.740 41.399 42.059 0.133 0.000 0.906 174 L HN 0.421 nan 8.230 nan 0.000 0.436 175 M N -0.718 119.032 119.600 0.250 0.000 2.108 175 M HA -0.228 4.287 4.480 0.057 0.000 0.261 175 M C 2.297 178.833 176.300 0.394 0.000 1.066 175 M CA 1.489 56.957 55.300 0.280 0.000 1.107 175 M CB -1.069 31.669 32.600 0.230 0.000 1.356 175 M HN 0.242 nan 8.290 nan 0.000 0.406 176 R N -1.135 119.577 120.500 0.353 0.000 2.094 176 R HA -0.210 4.164 4.340 0.057 0.000 0.239 176 R C 2.075 178.501 176.300 0.210 0.000 1.137 176 R CA 2.103 58.374 56.100 0.284 0.000 0.943 176 R CB -0.504 29.895 30.300 0.166 0.000 0.850 176 R HN 0.445 nan 8.270 nan 0.000 0.433 177 W N -0.553 120.905 121.300 0.264 0.000 2.595 177 W HA -0.081 4.609 4.660 0.050 0.000 0.257 177 W C 1.887 178.565 176.519 0.265 0.000 1.267 177 W CA -0.154 57.302 57.345 0.184 0.000 1.300 177 W CB -0.188 29.282 29.460 0.016 0.000 1.120 177 W HN 0.068 nan 8.180 nan 0.000 0.618 178 F N -0.831 119.293 119.950 0.289 0.000 2.163 178 F HA -0.118 4.418 4.527 0.016 0.000 0.297 178 F C 1.869 177.756 175.800 0.145 0.000 1.094 178 F CA 1.276 59.366 58.000 0.150 0.000 1.290 178 F CB -0.801 38.204 39.000 0.008 0.000 1.017 178 F HN -0.117 nan 8.300 nan 0.000 0.483 179 W N -0.352 120.907 121.300 -0.068 0.000 2.388 179 W HA -0.231 4.465 4.660 0.061 0.000 0.294 179 W C 2.372 178.776 176.519 -0.193 0.000 1.212 179 W CA 1.627 58.833 57.345 -0.232 0.000 1.271 179 W CB -1.330 28.056 29.460 -0.122 0.000 1.126 179 W HN 0.225 nan 8.180 nan 0.000 0.535 180 Y N 0.997 121.297 120.300 0.000 0.000 2.274 180 Y HA -0.191 4.382 4.550 0.039 0.000 0.290 180 Y C 2.376 178.257 175.900 -0.031 0.000 1.145 180 Y CA 2.630 60.640 58.100 -0.151 0.000 1.203 180 Y CB -0.645 37.730 38.460 -0.141 0.000 0.984 180 Y HN -0.124 nan 8.280 nan 0.000 0.533 181 A N 0.257 123.213 122.820 0.227 0.000 1.872 181 A HA -0.105 4.249 4.320 0.057 0.000 0.214 181 A C 2.152 179.728 177.584 -0.014 0.000 1.187 181 A CA 1.575 53.702 52.037 0.150 0.000 0.614 181 A CB -0.840 18.277 19.000 0.195 0.000 0.826 181 A HN 0.441 nan 8.150 nan 0.000 0.442 182 I N 0.085 120.570 120.570 -0.142 0.000 2.208 182 I HA -0.203 4.001 4.170 0.057 0.000 0.245 182 I C 2.741 178.829 176.117 -0.049 0.000 1.097 182 I CA 1.985 63.203 61.300 -0.138 0.000 1.363 182 I CB -1.342 36.528 38.000 -0.218 0.000 1.051 182 I HN 0.413 nan 8.210 nan 0.000 0.413 183 S N -0.054 115.596 115.700 -0.085 0.000 2.368 183 S HA -0.184 4.321 4.470 0.057 0.000 0.225 183 S C 2.349 176.900 174.600 -0.081 0.000 1.030 183 S CA 1.609 59.735 58.200 -0.122 0.000 0.999 183 S CB -0.257 62.770 63.200 -0.289 0.000 0.844 183 S HN 0.506 nan 8.310 nan 0.000 0.459 184 C N 1.512 120.750 119.300 -0.103 0.000 2.425 184 C HA 0.105 4.599 4.460 0.057 0.000 0.277 184 C C 3.063 178.108 174.990 0.093 0.000 1.280 184 C CA 0.557 59.592 59.018 0.029 0.000 1.744 184 C CB -1.670 26.090 27.740 0.033 0.000 1.989 184 C HN 0.737 nan 8.230 nan 0.000 0.491 185 A N -0.777 122.068 122.820 0.042 0.000 1.902 185 A HA -0.220 4.135 4.320 0.057 0.000 0.217 185 A C 2.124 179.724 177.584 0.026 0.000 1.181 185 A CA 2.211 54.260 52.037 0.021 0.000 0.623 185 A CB -1.073 17.933 19.000 0.010 0.000 0.818 185 A HN 0.672 nan 8.150 nan 0.000 0.443 186 C N -1.862 117.496 119.300 0.097 0.000 2.440 186 C HA -0.046 4.448 4.460 0.057 0.000 0.278 186 C C 2.378 177.486 174.990 0.197 0.000 1.295 186 C CA 0.809 59.938 59.018 0.185 0.000 1.738 186 C CB -1.623 26.265 27.740 0.245 0.000 1.987 186 C HN 0.665 nan 8.230 nan 0.000 0.492 187 F N 2.928 122.881 119.950 0.004 0.000 2.134 187 F HA -0.078 4.478 4.527 0.050 0.000 0.299 187 F C 2.144 177.942 175.800 -0.003 0.000 1.097 187 F CA 1.589 59.599 58.000 0.018 0.000 1.264 187 F CB -0.831 38.167 39.000 -0.002 0.000 1.001 187 F HN 0.358 nan 8.300 nan 0.000 0.479 188 I N -2.069 118.445 120.570 -0.094 0.000 2.335 188 I HA -0.202 4.003 4.170 0.057 0.000 0.251 188 I C 1.925 177.943 176.117 -0.165 0.000 1.129 188 I CA 1.427 62.597 61.300 -0.216 0.000 1.402 188 I CB -1.199 36.719 38.000 -0.136 0.000 1.069 188 I HN -0.046 nan 8.210 nan 0.000 0.424 189 V N 1.360 121.178 119.914 -0.160 0.000 2.261 189 V HA -0.232 3.922 4.120 0.057 0.000 0.246 189 V C 2.734 178.757 176.094 -0.118 0.000 1.047 189 V CA 2.045 64.213 62.300 -0.220 0.000 1.015 189 V CB -0.530 31.011 31.823 -0.469 0.000 0.642 189 V HN 0.410 nan 8.190 nan 0.000 0.446 190 V N -0.194 119.691 119.914 -0.047 0.000 2.287 190 V HA -0.280 3.874 4.120 0.057 0.000 0.248 190 V C 2.329 178.318 176.094 -0.174 0.000 1.053 190 V CA 2.081 64.352 62.300 -0.049 0.000 1.027 190 V CB -0.602 31.317 31.823 0.160 0.000 0.646 190 V HN 0.443 nan 8.190 nan 0.000 0.447 191 L N -1.370 119.719 121.223 -0.224 0.000 2.042 191 L HA -0.239 4.135 4.340 0.057 0.000 0.210 191 L C 2.475 179.216 176.870 -0.216 0.000 1.076 191 L CA 2.155 56.818 54.840 -0.296 0.000 0.749 191 L CB -0.718 41.069 42.059 -0.453 0.000 0.893 191 L HN 0.406 nan 8.230 nan 0.000 0.432 192 Y N 1.385 121.528 120.300 -0.261 0.000 2.145 192 Y HA -0.296 4.290 4.550 0.059 0.000 0.286 192 Y C 2.479 178.233 175.900 -0.243 0.000 1.145 192 Y CA 2.052 60.020 58.100 -0.220 0.000 1.148 192 Y CB -0.153 38.184 38.460 -0.206 0.000 0.981 192 Y HN 0.228 nan 8.280 nan 0.000 0.507 193 I N -1.265 119.172 120.570 -0.222 0.000 2.394 193 I HA -0.187 4.017 4.170 0.057 0.000 0.251 193 I C 1.888 177.644 176.117 -0.601 0.000 1.136 193 I CA 1.539 62.553 61.300 -0.477 0.000 1.425 193 I CB -0.860 36.756 38.000 -0.640 0.000 1.079 193 I HN 0.228 nan 8.210 nan 0.000 0.425 194 L N -0.050 120.912 121.223 -0.435 0.000 2.027 194 L HA -0.082 4.292 4.340 0.057 0.000 0.206 194 L C 2.592 179.460 176.870 -0.003 0.000 1.074 194 L CA 1.377 56.136 54.840 -0.135 0.000 0.745 194 L CB -0.494 41.465 42.059 -0.167 0.000 0.898 194 L HN 0.313 nan 8.230 nan 0.000 0.433 195 L N -1.494 119.632 121.223 -0.161 0.000 2.131 195 L HA -0.095 4.280 4.340 0.057 0.000 0.206 195 L C 2.054 178.816 176.870 -0.179 0.000 1.087 195 L CA 0.508 55.263 54.840 -0.143 0.000 0.767 195 L CB -0.150 41.797 42.059 -0.187 0.000 0.917 195 L HN 0.056 nan 8.230 nan 0.000 0.441 196 V N -1.452 118.237 119.914 -0.375 0.000 2.695 196 V HA -0.007 4.147 4.120 0.057 0.000 0.230 196 V C 2.241 178.188 176.094 -0.246 0.000 1.110 196 V CA 0.489 62.543 62.300 -0.410 0.000 1.159 196 V CB -0.499 30.790 31.823 -0.891 0.000 0.875 196 V HN 0.197 nan 8.190 nan 0.000 0.502 197 E N 0.098 120.120 120.200 -0.297 0.000 2.035 197 E HA -0.267 4.117 4.350 0.057 0.000 0.204 197 E C 2.047 178.676 176.600 0.049 0.000 1.025 197 E CA 2.016 58.348 56.400 -0.115 0.000 0.835 197 E CB -0.584 29.019 29.700 -0.162 0.000 0.764 197 E HN 0.680 nan 8.360 nan 0.000 0.457 198 W N 0.592 121.818 121.300 -0.124 0.000 2.425 198 W HA 0.104 4.802 4.660 0.064 0.000 0.277 198 W C 2.471 178.684 176.519 -0.511 0.000 1.231 198 W CA 0.461 57.629 57.345 -0.294 0.000 1.248 198 W CB -1.137 28.199 29.460 -0.206 0.000 1.117 198 W HN 0.146 nan 8.180 nan 0.000 0.568 199 A N 0.260 123.128 122.820 0.079 0.000 1.933 199 A HA -0.239 4.116 4.320 0.057 0.000 0.218 199 A C 1.987 179.550 177.584 -0.036 0.000 1.175 199 A CA 1.757 53.871 52.037 0.128 0.000 0.628 199 A CB -0.610 18.494 19.000 0.173 0.000 0.814 199 A HN 0.401 nan 8.150 nan 0.000 0.444 200 Q N -0.559 119.216 119.800 -0.041 0.000 2.049 200 Q HA -0.132 4.243 4.340 0.057 0.000 0.198 200 Q C 1.538 177.491 176.000 -0.077 0.000 0.971 200 Q CA 1.236 57.013 55.803 -0.044 0.000 0.833 200 Q CB -0.235 28.489 28.738 -0.024 0.000 0.896 200 Q HN 0.533 nan 8.270 nan 0.000 0.434 201 D N 0.998 121.344 120.400 -0.090 0.000 2.133 201 D HA -0.174 4.501 4.640 0.057 0.000 0.195 201 D C 1.806 177.981 176.300 -0.208 0.000 0.997 201 D CA 1.462 55.388 54.000 -0.123 0.000 0.840 201 D CB -0.276 40.458 40.800 -0.110 0.000 0.947 201 D HN 0.280 nan 8.370 nan 0.000 0.452 202 A N 0.937 123.549 122.820 -0.347 0.000 1.940 202 A HA -0.242 4.113 4.320 0.057 0.000 0.219 202 A C 2.069 179.560 177.584 -0.154 0.000 1.176 202 A CA 1.569 53.399 52.037 -0.345 0.000 0.631 202 A CB -0.387 18.295 19.000 -0.530 0.000 0.814 202 A HN 0.169 nan 8.150 nan 0.000 0.446 203 K N -0.535 119.802 120.400 -0.105 0.000 2.026 203 K HA -0.064 4.290 4.320 0.057 0.000 0.208 203 K C 2.253 178.825 176.600 -0.048 0.000 1.048 203 K CA 1.161 57.417 56.287 -0.052 0.000 0.929 203 K CB -0.316 32.165 32.500 -0.032 0.000 0.713 203 K HN 0.441 nan 8.250 nan 0.000 0.439 204 A N 1.009 123.794 122.820 -0.058 0.000 2.067 204 A HA -0.032 4.322 4.320 0.057 0.000 0.219 204 A C 2.117 179.671 177.584 -0.050 0.000 1.158 204 A CA 1.640 53.650 52.037 -0.046 0.000 0.661 204 A CB -0.330 18.643 19.000 -0.044 0.000 0.801 204 A HN 0.335 nan 8.150 nan 0.000 0.452 205 A N -2.092 120.685 122.820 -0.071 0.000 2.195 205 A HA 0.432 4.786 4.320 0.057 0.000 0.210 205 A C 1.755 179.318 177.584 -0.036 0.000 1.165 205 A CA 1.154 53.152 52.037 -0.066 0.000 0.806 205 A CB -0.574 18.362 19.000 -0.107 0.000 0.847 205 A HN 1.796 nan 8.150 nan 0.000 0.482 206 G N -0.826 107.957 108.800 -0.029 0.000 2.132 206 G HA2 -0.241 3.754 3.960 0.057 0.000 0.234 206 G HA3 -0.241 3.754 3.960 0.057 0.000 0.234 206 G C 0.602 175.519 174.900 0.027 0.000 0.989 206 G CA 1.155 46.257 45.100 0.003 0.000 0.676 206 G HN 1.357 nan 8.290 nan 0.000 0.522 207 T N -3.343 111.203 114.554 -0.014 0.000 3.228 207 T HA 0.674 5.059 4.350 0.057 0.000 0.278 207 T C 2.017 176.691 174.700 -0.043 0.000 1.014 207 T CA 1.051 63.128 62.100 -0.039 0.000 0.904 207 T CB 0.868 69.690 68.868 -0.078 0.000 1.110 207 T HN 1.297 nan 8.240 nan 0.000 0.541 208 A N 3.204 126.018 122.820 -0.011 0.000 1.940 208 A HA -0.181 4.174 4.320 0.057 0.000 0.219 208 A C 2.234 179.850 177.584 0.053 0.000 1.176 208 A CA 1.932 53.994 52.037 0.041 0.000 0.631 208 A CB -0.660 18.354 19.000 0.023 0.000 0.814 208 A HN 0.761 nan 8.150 nan 0.000 0.446 209 D N 0.241 120.643 120.400 0.002 0.000 2.077 209 D HA -0.191 4.484 4.640 0.057 0.000 0.193 209 D C 1.784 178.035 176.300 -0.081 0.000 0.989 209 D CA 1.637 55.626 54.000 -0.018 0.000 0.831 209 D CB -0.862 39.940 40.800 0.003 0.000 0.979 209 D HN 0.395 nan 8.370 nan 0.000 0.449 210 I N -0.323 120.116 120.570 -0.218 0.000 2.394 210 I HA -0.090 4.115 4.170 0.057 0.000 0.251 210 I C 2.175 178.151 176.117 -0.234 0.000 1.136 210 I CA 0.527 61.610 61.300 -0.361 0.000 1.425 210 I CB -0.467 36.938 38.000 -0.990 0.000 1.079 210 I HN -0.047 nan 8.210 nan 0.000 0.425 211 F N 0.650 120.442 119.950 -0.264 0.000 2.113 211 F HA -0.192 4.368 4.527 0.056 0.000 0.297 211 F C 2.619 178.366 175.800 -0.090 0.000 1.103 211 F CA 1.924 59.826 58.000 -0.163 0.000 1.248 211 F CB -0.715 38.211 39.000 -0.124 0.000 0.999 211 F HN 0.012 nan 8.300 nan 0.000 0.475 212 S N -0.361 115.303 115.700 -0.060 0.000 2.402 212 S HA -0.213 4.292 4.470 0.057 0.000 0.233 212 S C 1.929 176.419 174.600 -0.184 0.000 1.030 212 S CA 1.788 59.915 58.200 -0.122 0.000 1.003 212 S CB -0.687 62.512 63.200 -0.002 0.000 0.813 212 S HN 0.510 nan 8.310 nan 0.000 0.477 213 T N 2.685 117.146 114.554 -0.155 0.000 2.701 213 T HA 0.085 4.469 4.350 0.057 0.000 0.263 213 T C 1.771 176.387 174.700 -0.139 0.000 1.040 213 T CA 0.922 62.951 62.100 -0.119 0.000 1.147 213 T CB -0.382 68.428 68.868 -0.096 0.000 0.865 213 T HN 0.269 nan 8.240 nan 0.000 0.426 214 L N 0.875 121.973 121.223 -0.208 0.000 2.141 214 L HA -0.045 4.330 4.340 0.057 0.000 0.209 214 L C 2.727 179.496 176.870 -0.168 0.000 1.094 214 L CA 1.217 55.972 54.840 -0.142 0.000 0.763 214 L CB -0.526 41.408 42.059 -0.209 0.000 0.908 214 L HN 0.237 nan 8.230 nan 0.000 0.437 215 K N 0.991 121.115 120.400 -0.460 0.000 2.025 215 K HA -0.195 4.160 4.320 0.057 0.000 0.207 215 K C 2.235 178.683 176.600 -0.255 0.000 1.049 215 K CA 1.220 57.206 56.287 -0.502 0.000 0.933 215 K CB -0.068 31.942 32.500 -0.818 0.000 0.714 215 K HN 0.232 nan 8.250 nan 0.000 0.438 216 L N 1.453 122.563 121.223 -0.188 0.000 1.989 216 L HA -0.197 4.178 4.340 0.057 0.000 0.211 216 L C 2.547 179.392 176.870 -0.042 0.000 1.071 216 L CA 1.197 55.980 54.840 -0.094 0.000 0.749 216 L CB -0.279 41.742 42.059 -0.065 0.000 0.890 216 L HN 0.351 nan 8.230 nan 0.000 0.431 217 L N -0.955 120.261 121.223 -0.012 0.000 2.012 217 L HA -0.260 4.114 4.340 0.057 0.000 0.210 217 L C 2.415 179.331 176.870 0.078 0.000 1.073 217 L CA 2.115 56.995 54.840 0.067 0.000 0.748 217 L CB -0.395 41.741 42.059 0.128 0.000 0.891 217 L HN 0.293 nan 8.230 nan 0.000 0.431 218 T N -0.614 113.936 114.554 -0.005 0.000 2.652 218 T HA -0.193 4.191 4.350 0.057 0.000 0.267 218 T C 1.887 176.456 174.700 -0.218 0.000 1.039 218 T CA 1.750 63.731 62.100 -0.199 0.000 1.153 218 T CB -0.348 68.254 68.868 -0.444 0.000 0.863 218 T HN 0.214 nan 8.240 nan 0.000 0.428 219 V N 1.175 120.987 119.914 -0.169 0.000 2.343 219 V HA -0.147 4.008 4.120 0.057 0.000 0.247 219 V C 2.645 178.798 176.094 0.099 0.000 1.051 219 V CA 1.401 63.663 62.300 -0.063 0.000 1.036 219 V CB -0.666 31.099 31.823 -0.097 0.000 0.654 219 V HN 0.316 nan 8.190 nan 0.000 0.451 220 V N -0.852 119.113 119.914 0.086 0.000 2.379 220 V HA -0.231 3.924 4.120 0.057 0.000 0.245 220 V C 2.446 178.654 176.094 0.191 0.000 1.044 220 V CA 1.690 64.063 62.300 0.121 0.000 1.036 220 V CB -0.530 31.341 31.823 0.079 0.000 0.664 220 V HN 0.395 nan 8.190 nan 0.000 0.453 221 M N -1.628 118.114 119.600 0.237 0.000 2.175 221 M HA -0.122 4.392 4.480 0.057 0.000 0.264 221 M C 2.064 178.647 176.300 0.472 0.000 1.063 221 M CA 1.518 56.995 55.300 0.294 0.000 1.119 221 M CB -1.158 31.632 32.600 0.316 0.000 1.377 221 M HN 0.464 nan 8.290 nan 0.000 0.415 222 W N 0.794 122.232 121.300 0.229 0.000 2.388 222 W HA -0.039 4.652 4.660 0.052 0.000 0.294 222 W C 2.255 178.961 176.519 0.311 0.000 1.212 222 W CA 0.686 58.185 57.345 0.258 0.000 1.271 222 W CB -1.182 28.372 29.460 0.156 0.000 1.126 222 W HN 0.154 nan 8.180 nan 0.000 0.535 223 L N -0.256 121.304 121.223 0.561 0.000 2.191 223 L HA -0.109 4.265 4.340 0.057 0.000 0.212 223 L C 2.539 179.591 176.870 0.304 0.000 1.103 223 L CA 1.322 56.438 54.840 0.461 0.000 0.769 223 L CB -1.179 41.072 42.059 0.320 0.000 0.908 223 L HN 0.099 nan 8.230 nan 0.000 0.438 224 G N -1.062 107.879 108.800 0.235 0.000 2.422 224 G HA2 -0.272 3.722 3.960 0.057 0.000 0.218 224 G HA3 -0.272 3.722 3.960 0.057 0.000 0.218 224 G C 1.195 176.133 174.900 0.064 0.000 1.140 224 G CA 0.455 45.608 45.100 0.089 0.000 0.775 224 G HN 0.265 nan 8.290 nan 0.000 0.545 225 Y N 1.824 122.166 120.300 0.070 0.000 2.097 225 Y HA -0.075 4.508 4.550 0.055 0.000 0.282 225 Y C 0.614 176.668 175.900 0.257 0.000 1.152 225 Y CA 1.825 60.013 58.100 0.146 0.000 1.136 225 Y CB -1.361 36.975 38.460 -0.207 0.000 0.975 225 Y HN 0.243 nan 8.280 nan 0.000 0.498 226 P HA -0.138 nan 4.420 nan 0.000 0.222 226 P C 1.388 178.965 177.300 0.462 0.000 1.147 226 P CA 1.605 64.882 63.100 0.296 0.000 0.790 226 P CB -0.094 31.651 31.700 0.075 0.000 0.780 227 I N -0.543 120.225 120.570 0.331 0.000 2.163 227 I HA -0.173 4.032 4.170 0.057 0.000 0.240 227 I C 2.521 178.785 176.117 0.245 0.000 1.081 227 I CA 1.141 62.604 61.300 0.272 0.000 1.353 227 I CB -0.776 37.328 38.000 0.173 0.000 1.054 227 I HN -0.205 nan 8.210 nan 0.000 0.407 228 V N -0.146 119.869 119.914 0.168 0.000 2.392 228 V HA -0.310 3.845 4.120 0.057 0.000 0.249 228 V C 2.132 178.326 176.094 0.167 0.000 1.059 228 V CA 1.983 64.295 62.300 0.020 0.000 1.051 228 V CB -0.757 30.867 31.823 -0.333 0.000 0.658 228 V HN 0.580 nan 8.190 nan 0.000 0.455 229 W N 0.800 122.242 121.300 0.238 0.000 2.335 229 W HA -0.238 4.461 4.660 0.065 0.000 0.311 229 W C 2.494 179.154 176.519 0.234 0.000 1.213 229 W CA 2.315 59.857 57.345 0.328 0.000 1.274 229 W CB -0.277 29.423 29.460 0.400 0.000 1.148 229 W HN 0.190 nan 8.180 nan 0.000 0.498 230 A N -0.445 122.764 122.820 0.649 0.000 2.015 230 A HA -0.122 4.233 4.320 0.057 0.000 0.219 230 A C 1.924 179.647 177.584 0.231 0.000 1.163 230 A CA 1.594 53.934 52.037 0.504 0.000 0.646 230 A CB -0.831 18.453 19.000 0.474 0.000 0.806 230 A HN 0.393 nan 8.150 nan 0.000 0.448 231 L N -1.171 120.138 121.223 0.143 0.000 2.446 231 L HA 0.161 4.535 4.340 0.057 0.000 0.219 231 L C 1.706 178.578 176.870 0.005 0.000 1.116 231 L CA 0.091 54.957 54.840 0.045 0.000 0.844 231 L CB -0.413 41.667 42.059 0.036 0.000 0.970 231 L HN 0.429 nan 8.230 nan 0.000 0.457 232 G N -0.396 108.399 108.800 -0.009 0.000 2.543 232 G HA2 0.301 4.296 3.960 0.057 0.000 0.290 232 G HA3 0.301 4.296 3.960 0.057 0.000 0.290 232 G C 1.175 176.046 174.900 -0.048 0.000 1.310 232 G CA 0.180 45.263 45.100 -0.028 0.000 1.025 232 G HN -0.048 nan 8.290 nan 0.000 0.502 233 V N -2.053 117.848 119.914 -0.022 0.000 2.439 233 V HA -0.194 3.960 4.120 0.057 0.000 0.253 233 V C 2.210 178.281 176.094 -0.038 0.000 1.074 233 V CA 2.685 64.987 62.300 0.004 0.000 1.076 233 V CB -0.778 31.046 31.823 0.001 0.000 0.664 233 V HN 0.608 nan 8.190 nan 0.000 0.461 234 E N 1.188 121.221 120.200 -0.279 0.000 2.150 234 E HA 0.132 4.516 4.350 0.057 0.000 0.193 234 E C 1.869 178.138 176.600 -0.552 0.000 0.985 234 E CA 1.335 57.370 56.400 -0.609 0.000 0.814 234 E CB -0.456 28.363 29.700 -1.469 0.000 0.752 234 E HN 0.775 nan 8.360 nan 0.000 0.466 235 G N -0.919 107.647 108.800 -0.390 0.000 3.226 235 G HA2 -0.017 3.978 3.960 0.057 0.000 0.190 235 G HA3 -0.017 3.978 3.960 0.057 0.000 0.190 235 G C 0.845 175.829 174.900 0.141 0.000 1.988 235 G CA 0.146 45.216 45.100 -0.049 0.000 0.859 235 G HN 0.146 nan 8.290 nan 0.000 0.631 236 V N 0.827 120.775 119.914 0.056 0.000 3.623 236 V HA 0.410 4.565 4.120 0.057 0.000 0.271 236 V C 1.625 177.628 176.094 -0.153 0.000 1.248 236 V CA 1.333 63.436 62.300 -0.327 0.000 1.156 236 V CB -0.771 30.689 31.823 -0.605 0.000 0.870 236 V HN 1.586 nan 8.190 nan 0.000 0.453 237 A N -0.550 122.271 122.820 0.001 0.000 2.687 237 A HA -0.175 4.179 4.320 0.057 0.000 0.299 237 A C 1.261 178.852 177.584 0.010 0.000 1.497 237 A CA 1.122 53.187 52.037 0.048 0.000 0.751 237 A CB -2.180 16.912 19.000 0.152 0.000 1.048 237 A HN 1.614 nan 8.150 nan 0.000 0.464 238 V N -3.321 116.573 119.914 -0.035 0.000 3.354 238 V HA 0.467 4.622 4.120 0.057 0.000 0.258 238 V C 0.878 176.931 176.094 -0.067 0.000 1.159 238 V CA 1.015 63.287 62.300 -0.047 0.000 1.125 238 V CB -0.142 31.644 31.823 -0.062 0.000 0.774 238 V HN 0.552 nan 8.190 nan 0.000 0.464 239 L N 1.504 122.697 121.223 -0.050 0.000 2.317 239 L HA 0.577 4.951 4.340 0.057 0.000 0.281 239 L C -2.325 174.528 176.870 -0.028 0.000 1.024 239 L CA -1.907 52.894 54.840 -0.066 0.000 0.810 239 L CB 2.172 44.233 42.059 0.004 0.000 1.240 239 L HN 0.059 nan 8.230 nan 0.000 0.427 240 P HA -0.001 nan 4.420 nan 0.000 0.274 240 P C 0.646 178.046 177.300 0.165 0.000 1.260 240 P CA -0.396 62.738 63.100 0.057 0.000 0.793 240 P CB 0.847 32.587 31.700 0.067 0.000 1.048 241 V N 0.803 120.826 119.914 0.182 0.000 2.427 241 V HA -0.106 4.048 4.120 0.057 0.000 0.248 241 V C 2.025 178.255 176.094 0.227 0.000 1.051 241 V CA 2.702 65.117 62.300 0.191 0.000 1.048 241 V CB -1.472 30.478 31.823 0.210 0.000 0.666 241 V HN 0.741 nan 8.190 nan 0.000 0.456 242 G N -1.906 107.055 108.800 0.269 0.000 2.422 242 G HA2 -0.232 3.762 3.960 0.057 0.000 0.218 242 G HA3 -0.232 3.762 3.960 0.057 0.000 0.218 242 G C 1.330 176.398 174.900 0.281 0.000 1.140 242 G CA 1.025 46.272 45.100 0.246 0.000 0.775 242 G HN 0.587 nan 8.290 nan 0.000 0.545 243 Y N 0.344 120.736 120.300 0.153 0.000 2.243 243 Y HA 0.014 4.598 4.550 0.057 0.000 0.293 243 Y C 3.216 179.185 175.900 0.115 0.000 1.124 243 Y CA 1.317 59.503 58.100 0.144 0.000 1.159 243 Y CB -0.758 37.749 38.460 0.077 0.000 1.008 243 Y HN 0.197 nan 8.280 nan 0.000 0.527 244 T N -1.705 112.989 114.554 0.234 0.000 2.788 244 T HA -0.194 4.190 4.350 0.057 0.000 0.268 244 T C 2.383 177.128 174.700 0.074 0.000 1.044 244 T CA 1.655 63.792 62.100 0.061 0.000 1.139 244 T CB -0.456 68.445 68.868 0.057 0.000 0.867 244 T HN 0.326 nan 8.240 nan 0.000 0.454 245 S N -1.114 114.702 115.700 0.194 0.000 2.368 245 S HA -0.043 4.461 4.470 0.057 0.000 0.224 245 S C 1.695 176.391 174.600 0.160 0.000 1.029 245 S CA 1.226 59.554 58.200 0.213 0.000 0.988 245 S CB -0.635 62.625 63.200 0.100 0.000 0.838 245 S HN 0.788 nan 8.310 nan 0.000 0.462 246 W N 1.548 122.906 121.300 0.096 0.000 2.402 246 W HA 0.031 4.724 4.660 0.056 0.000 0.286 246 W C 2.612 179.157 176.519 0.043 0.000 1.221 246 W CA 0.760 58.137 57.345 0.053 0.000 1.257 246 W CB -0.285 29.154 29.460 -0.035 0.000 1.120 246 W HN 0.420 nan 8.180 nan 0.000 0.551 247 A N -1.000 121.964 122.820 0.240 0.000 1.902 247 A HA -0.224 4.130 4.320 0.057 0.000 0.217 247 A C 1.566 179.178 177.584 0.046 0.000 1.181 247 A CA 1.479 53.562 52.037 0.076 0.000 0.623 247 A CB -1.196 17.761 19.000 -0.072 0.000 0.818 247 A HN 0.372 nan 8.150 nan 0.000 0.443 248 Y N 0.530 120.892 120.300 0.103 0.000 2.220 248 Y HA -0.087 4.496 4.550 0.055 0.000 0.291 248 Y C 2.998 178.974 175.900 0.126 0.000 1.129 248 Y CA 1.109 59.257 58.100 0.080 0.000 1.161 248 Y CB -0.671 37.942 38.460 0.254 0.000 0.997 248 Y HN 0.258 nan 8.280 nan 0.000 0.522 249 S N -0.229 115.663 115.700 0.320 0.000 2.399 249 S HA -0.180 4.324 4.470 0.057 0.000 0.231 249 S C 2.281 177.000 174.600 0.199 0.000 1.022 249 S CA 0.945 59.277 58.200 0.220 0.000 0.983 249 S CB -0.518 62.624 63.200 -0.096 0.000 0.803 249 S HN 0.497 nan 8.310 nan 0.000 0.480 250 A N 1.344 124.314 122.820 0.250 0.000 1.897 250 A HA 0.109 4.463 4.320 0.057 0.000 0.215 250 A C 2.075 179.719 177.584 0.100 0.000 1.181 250 A CA 0.832 52.997 52.037 0.214 0.000 0.620 250 A CB -0.590 18.533 19.000 0.205 0.000 0.821 250 A HN 0.430 nan 8.150 nan 0.000 0.443 251 L N -0.422 120.817 121.223 0.027 0.000 2.017 251 L HA -0.206 4.168 4.340 0.057 0.000 0.208 251 L C 2.152 179.044 176.870 0.037 0.000 1.073 251 L CA 1.538 56.337 54.840 -0.068 0.000 0.745 251 L CB -0.702 41.059 42.059 -0.497 0.000 0.894 251 L HN 0.276 nan 8.230 nan 0.000 0.432 252 D N 0.322 120.766 120.400 0.073 0.000 2.123 252 D HA -0.185 4.489 4.640 0.057 0.000 0.196 252 D C 2.227 178.328 176.300 -0.333 0.000 0.992 252 D CA 1.273 55.250 54.000 -0.039 0.000 0.833 252 D CB -0.191 40.647 40.800 0.063 0.000 0.954 252 D HN 0.284 nan 8.370 nan 0.000 0.455 253 I N 0.068 120.522 120.570 -0.194 0.000 2.315 253 I HA -0.249 3.956 4.170 0.057 0.000 0.251 253 I C 2.109 178.247 176.117 0.035 0.000 1.125 253 I CA 0.699 61.944 61.300 -0.092 0.000 1.392 253 I CB 0.003 38.099 38.000 0.161 0.000 1.065 253 I HN -0.051 nan 8.210 nan 0.000 0.424 254 V N 0.276 120.229 119.914 0.066 0.000 2.403 254 V HA 0.002 4.156 4.120 0.057 0.000 0.239 254 V C 2.549 178.757 176.094 0.188 0.000 1.041 254 V CA 1.393 63.781 62.300 0.148 0.000 1.051 254 V CB -0.794 31.112 31.823 0.138 0.000 0.704 254 V HN 0.396 nan 8.190 nan 0.000 0.472 255 A N -0.401 122.509 122.820 0.149 0.000 2.076 255 A HA -0.204 4.151 4.320 0.057 0.000 0.220 255 A C 2.195 179.810 177.584 0.052 0.000 1.160 255 A CA 2.033 54.166 52.037 0.159 0.000 0.653 255 A CB -0.237 18.882 19.000 0.199 0.000 0.801 255 A HN 0.588 nan 8.150 nan 0.000 0.455 256 K N -2.414 118.001 120.400 0.026 0.000 2.313 256 K HA 0.158 4.512 4.320 0.057 0.000 0.215 256 K C 1.832 178.678 176.600 0.410 0.000 1.109 256 K CA 0.600 56.943 56.287 0.092 0.000 0.895 256 K CB -0.186 32.229 32.500 -0.140 0.000 1.234 256 K HN 0.383 nan 8.250 nan 0.000 0.463 257 Y N 1.859 122.379 120.300 0.367 0.000 2.153 257 Y HA -0.086 4.499 4.550 0.059 0.000 0.289 257 Y C 2.318 178.506 175.900 0.481 0.000 1.127 257 Y CA 0.535 58.899 58.100 0.439 0.000 1.131 257 Y CB -1.111 37.520 38.460 0.285 0.000 0.995 257 Y HN 0.125 nan 8.280 nan 0.000 0.505 258 I N -2.723 118.144 120.570 0.495 0.000 2.353 258 I HA -0.143 4.061 4.170 0.057 0.000 0.248 258 I C 2.357 178.710 176.117 0.393 0.000 1.119 258 I CA 1.268 62.819 61.300 0.419 0.000 1.417 258 I CB -0.799 37.372 38.000 0.285 0.000 1.078 258 I HN 0.035 nan 8.210 nan 0.000 0.421 259 F N 2.805 122.886 119.950 0.218 0.000 2.120 259 F HA -0.186 4.376 4.527 0.059 0.000 0.300 259 F C 2.356 178.211 175.800 0.091 0.000 1.095 259 F CA 1.798 59.883 58.000 0.141 0.000 1.249 259 F CB -0.558 38.524 39.000 0.137 0.000 0.995 259 F HN 0.126 nan 8.300 nan 0.000 0.480 260 A N -0.137 122.856 122.820 0.289 0.000 1.929 260 A HA -0.127 4.227 4.320 0.057 0.000 0.216 260 A C 2.133 179.461 177.584 -0.427 0.000 1.176 260 A CA 1.254 53.241 52.037 -0.083 0.000 0.628 260 A CB -1.582 17.461 19.000 0.072 0.000 0.816 260 A HN 0.577 nan 8.150 nan 0.000 0.444 261 F N 0.828 120.643 119.950 -0.225 0.000 2.134 261 F HA -0.129 4.432 4.527 0.057 0.000 0.299 261 F C 1.814 177.542 175.800 -0.119 0.000 1.097 261 F CA 1.682 59.604 58.000 -0.131 0.000 1.264 261 F CB -0.256 38.879 39.000 0.226 0.000 1.001 261 F HN 0.139 nan 8.300 nan 0.000 0.479 262 L N -0.495 120.641 121.223 -0.146 0.000 2.056 262 L HA -0.187 4.187 4.340 0.057 0.000 0.207 262 L C 2.423 179.102 176.870 -0.318 0.000 1.078 262 L CA 0.798 55.508 54.840 -0.216 0.000 0.749 262 L CB -0.957 41.058 42.059 -0.074 0.000 0.901 262 L HN 0.278 nan 8.230 nan 0.000 0.433 263 L N -0.180 120.790 121.223 -0.422 0.000 1.994 263 L HA -0.197 4.177 4.340 0.057 0.000 0.208 263 L C 2.296 179.019 176.870 -0.245 0.000 1.071 263 L CA 1.855 56.468 54.840 -0.377 0.000 0.745 263 L CB -0.667 41.066 42.059 -0.545 0.000 0.892 263 L HN 0.059 nan 8.230 nan 0.000 0.431 264 L N 0.043 121.055 121.223 -0.351 0.000 2.131 264 L HA -0.185 4.189 4.340 0.057 0.000 0.210 264 L C 2.413 179.102 176.870 -0.301 0.000 1.092 264 L CA 1.574 56.232 54.840 -0.303 0.000 0.759 264 L CB -1.482 40.343 42.059 -0.390 0.000 0.903 264 L HN 0.540 nan 8.230 nan 0.000 0.435 265 N N -1.372 117.056 118.700 -0.454 0.000 2.142 265 N HA -0.271 4.503 4.740 0.057 0.000 0.186 265 N C 2.127 177.512 175.510 -0.210 0.000 1.023 265 N CA 1.111 53.897 53.050 -0.440 0.000 0.852 265 N CB -0.031 38.032 38.487 -0.707 0.000 0.998 265 N HN 0.375 nan 8.380 nan 0.000 0.424 266 Y N 1.450 121.596 120.300 -0.257 0.000 2.133 266 Y HA -0.148 4.437 4.550 0.058 0.000 0.287 266 Y C 2.338 178.152 175.900 -0.144 0.000 1.134 266 Y CA 1.051 59.050 58.100 -0.169 0.000 1.133 266 Y CB -0.704 37.662 38.460 -0.156 0.000 0.987 266 Y HN 0.030 nan 8.280 nan 0.000 0.502 267 L N 0.070 121.248 121.223 -0.075 0.000 2.051 267 L HA -0.241 4.133 4.340 0.057 0.000 0.214 267 L C 2.545 179.283 176.870 -0.219 0.000 1.076 267 L CA 2.686 57.443 54.840 -0.139 0.000 0.758 267 L CB -1.259 40.771 42.059 -0.049 0.000 0.890 267 L HN 0.459 nan 8.230 nan 0.000 0.433 268 T N -2.619 111.817 114.554 -0.195 0.000 3.035 268 T HA -0.042 4.342 4.350 0.057 0.000 0.268 268 T C 1.694 176.283 174.700 -0.185 0.000 1.109 268 T CA 1.304 63.304 62.100 -0.166 0.000 1.119 268 T CB -0.104 68.682 68.868 -0.137 0.000 0.900 268 T HN 0.474 nan 8.240 nan 0.000 0.503 269 S N 1.017 116.565 115.700 -0.255 0.000 2.511 269 S HA 0.217 4.721 4.470 0.057 0.000 0.214 269 S C 0.721 175.134 174.600 -0.311 0.000 0.997 269 S CA -0.152 57.903 58.200 -0.241 0.000 0.908 269 S CB 0.157 63.227 63.200 -0.216 0.000 0.803 269 S HN 0.507 nan 8.310 nan 0.000 0.504 270 N N 0.990 119.416 118.700 -0.457 0.000 2.497 270 N HA 0.181 4.956 4.740 0.057 0.000 0.284 270 N C 0.644 175.983 175.510 -0.285 0.000 1.459 270 N CA -0.109 52.668 53.050 -0.454 0.000 0.899 270 N CB 0.499 38.451 38.487 -0.892 0.000 1.316 270 N HN 0.295 nan 8.380 nan 0.000 0.500 271 E N 0.622 120.702 120.200 -0.200 0.000 2.130 271 E HA -0.177 4.208 4.350 0.057 0.000 0.196 271 E C 1.836 178.382 176.600 -0.090 0.000 0.998 271 E CA 1.535 57.860 56.400 -0.125 0.000 0.806 271 E CB -0.012 29.627 29.700 -0.102 0.000 0.738 271 E HN 0.503 nan 8.360 nan 0.000 0.459 272 G N 0.636 109.382 108.800 -0.090 0.000 2.402 272 G HA2 -0.248 3.746 3.960 0.057 0.000 0.216 272 G HA3 -0.248 3.746 3.960 0.057 0.000 0.216 272 G C 1.608 176.479 174.900 -0.049 0.000 1.162 272 G CA 0.711 45.774 45.100 -0.062 0.000 0.777 272 G HN 0.314 nan 8.290 nan 0.000 0.539 273 V N 1.418 121.299 119.914 -0.054 0.000 2.407 273 V HA -0.149 4.006 4.120 0.057 0.000 0.248 273 V C 2.987 179.079 176.094 -0.003 0.000 1.055 273 V CA 2.342 64.631 62.300 -0.019 0.000 1.049 273 V CB -0.132 31.697 31.823 0.011 0.000 0.662 273 V HN 0.374 nan 8.190 nan 0.000 0.455 274 V N -2.307 117.603 119.914 -0.006 0.000 3.129 274 V HA -0.020 4.134 4.120 0.057 0.000 0.259 274 V C 2.323 178.406 176.094 -0.017 0.000 1.116 274 V CA 1.824 64.126 62.300 0.003 0.000 1.127 274 V CB -0.540 31.295 31.823 0.020 0.000 0.742 274 V HN 0.471 nan 8.190 nan 0.000 0.474 275 S N 0.749 116.434 115.700 -0.026 0.000 2.400 275 S HA 0.260 4.764 4.470 0.057 0.000 0.232 275 S C 1.289 175.876 174.600 -0.022 0.000 1.025 275 S CA 1.209 59.394 58.200 -0.025 0.000 0.993 275 S CB -0.813 62.370 63.200 -0.029 0.000 0.808 275 S HN 1.656 nan 8.310 nan 0.000 0.478 276 G N 0.000 108.787 108.800 -0.022 0.000 5.446 276 G HA2 0.000 3.994 3.960 0.057 0.000 0.244 276 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 276 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925