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 1dcq_1_A DATA FIRST_RESID 247 DATA SEQUENCE LTKEIISEVQ RMTGNDVCCD CGAPDPTWLS TNLGILTCIE CSGIHRELGV DATA SEQUENCE HYSRMQSLTL DVLGTSELLL AKNIGNAGFN EIMECCLPSE DPVKPNPGSD DATA SEQUENCE MIARKDYITA KYMERRYARK KHADTAAKLH SLCEAVKTRD IFGLLQAYAD DATA SEQUENCE GVDLTEKIPL ANGHEPDETA LHLAVRSVDR TSLHIVDFLV QNSGNLDKQT DATA SEQUENCE GKGSTALHYC CLTDNAECLK LLLRGKASIE IANESGETPL DIAKRLKHEH DATA SEQUENCE CEELLTQALS GRFNSHVHVE YEWRLL 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 247 L HA 0.000 nan 4.340 nan 0.000 0.249 247 L C 0.000 176.708 176.870 -0.269 0.000 1.165 247 L CA 0.000 54.721 54.840 -0.198 0.000 0.813 247 L CB 0.000 41.931 42.059 -0.214 0.000 0.961 248 T N 1.133 115.532 114.554 -0.259 0.000 2.833 248 T HA -0.074 4.271 4.350 -0.008 0.000 0.269 248 T C 1.840 176.406 174.700 -0.223 0.000 1.054 248 T CA 2.508 64.447 62.100 -0.269 0.000 1.135 248 T CB -0.583 68.174 68.868 -0.186 0.000 0.869 248 T HN 0.568 nan 8.240 nan 0.000 0.466 249 K N 1.579 121.876 120.400 -0.172 0.000 2.097 249 K HA -0.014 4.301 4.320 -0.008 0.000 0.205 249 K C 1.954 178.474 176.600 -0.134 0.000 1.050 249 K CA 1.773 57.977 56.287 -0.138 0.000 0.938 249 K CB -0.901 31.534 32.500 -0.109 0.000 0.718 249 K HN 0.664 nan 8.250 nan 0.000 0.442 250 E N -0.187 119.927 120.200 -0.143 0.000 2.150 250 E HA -0.060 4.285 4.350 -0.008 0.000 0.193 250 E C 1.938 178.458 176.600 -0.134 0.000 0.985 250 E CA 0.952 57.281 56.400 -0.119 0.000 0.814 250 E CB -0.182 29.456 29.700 -0.103 0.000 0.752 250 E HN 0.623 nan 8.360 nan 0.000 0.466 251 I N 0.573 121.011 120.570 -0.220 0.000 2.353 251 I HA -0.215 3.950 4.170 -0.008 0.000 0.248 251 I C 2.189 178.215 176.117 -0.153 0.000 1.119 251 I CA 0.706 61.861 61.300 -0.242 0.000 1.417 251 I CB -0.097 37.584 38.000 -0.532 0.000 1.078 251 I HN 0.189 nan 8.210 nan 0.000 0.421 252 I N 0.112 120.587 120.570 -0.158 0.000 2.252 252 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 252 I C 2.510 178.577 176.117 -0.083 0.000 1.102 252 I CA 1.203 62.432 61.300 -0.119 0.000 1.385 252 I CB -0.279 37.642 38.000 -0.131 0.000 1.064 252 I HN 0.137 nan 8.210 nan 0.000 0.414 253 S N 0.179 115.832 115.700 -0.078 0.000 2.402 253 S HA -0.204 4.261 4.470 -0.008 0.000 0.229 253 S C 1.854 176.433 174.600 -0.034 0.000 1.021 253 S CA 1.362 59.529 58.200 -0.054 0.000 0.974 253 S CB -0.201 62.968 63.200 -0.051 0.000 0.800 253 S HN 0.423 nan 8.310 nan 0.000 0.484 254 E N 1.611 121.792 120.200 -0.031 0.000 2.047 254 E HA -0.091 4.254 4.350 -0.008 0.000 0.191 254 E C 1.876 178.481 176.600 0.009 0.000 0.987 254 E CA 1.159 57.559 56.400 -0.001 0.000 0.799 254 E CB -0.466 29.244 29.700 0.016 0.000 0.752 254 E HN 0.219 nan 8.360 nan 0.000 0.449 255 V N 0.970 120.883 119.914 -0.002 0.000 2.332 255 V HA -0.295 3.820 4.120 -0.008 0.000 0.248 255 V C 2.383 178.478 176.094 0.002 0.000 1.055 255 V CA 2.293 64.598 62.300 0.008 0.000 1.038 255 V CB -0.607 31.209 31.823 -0.011 0.000 0.651 255 V HN 0.370 nan 8.190 nan 0.000 0.450 256 Q N -0.567 119.223 119.800 -0.016 0.000 2.224 256 Q HA -0.117 4.218 4.340 -0.008 0.000 0.203 256 Q C 2.274 178.273 176.000 -0.001 0.000 0.970 256 Q CA 1.041 56.835 55.803 -0.015 0.000 0.865 256 Q CB -0.117 28.602 28.738 -0.032 0.000 0.922 256 Q HN 0.591 nan 8.270 nan 0.000 0.445 257 R N -0.302 120.200 120.500 0.002 0.000 2.297 257 R HA 0.155 4.490 4.340 -0.008 0.000 0.197 257 R C 0.360 176.672 176.300 0.021 0.000 0.943 257 R CA -0.103 56.002 56.100 0.009 0.000 1.038 257 R CB 0.111 30.415 30.300 0.007 0.000 0.957 257 R HN 0.232 nan 8.270 nan 0.000 0.484 258 M N 2.044 121.662 119.600 0.030 0.000 2.260 258 M HA -0.031 4.444 4.480 -0.008 0.000 0.348 258 M C 0.472 176.797 176.300 0.043 0.000 1.342 258 M CA 0.532 55.858 55.300 0.044 0.000 1.040 258 M CB 0.610 33.245 32.600 0.060 0.000 1.810 258 M HN 0.083 nan 8.290 nan 0.000 0.453 259 T N 0.464 115.043 114.554 0.042 0.000 2.831 259 T HA 0.316 4.661 4.350 -0.008 0.000 0.291 259 T C 1.206 175.934 174.700 0.047 0.000 0.981 259 T CA 0.192 62.314 62.100 0.037 0.000 1.174 259 T CB 0.434 69.320 68.868 0.031 0.000 0.929 259 T HN 1.023 nan 8.240 nan 0.000 0.532 260 G N 3.620 112.446 108.800 0.045 0.000 2.232 260 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.226 260 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.226 260 G C 0.785 175.722 174.900 0.062 0.000 0.996 260 G CA -0.027 45.107 45.100 0.056 0.000 0.626 260 G HN 0.661 nan 8.290 nan 0.000 0.509 261 N N 1.669 120.401 118.700 0.054 0.000 2.370 261 N HA 0.176 4.911 4.740 -0.008 0.000 0.198 261 N C 1.288 176.819 175.510 0.035 0.000 1.156 261 N CA 1.093 54.172 53.050 0.047 0.000 0.839 261 N CB 0.064 38.575 38.487 0.040 0.000 0.989 261 N HN 0.692 nan 8.380 nan 0.000 0.468 262 D N -0.946 119.474 120.400 0.034 0.000 2.339 262 D HA -0.016 4.619 4.640 -0.008 0.000 0.217 262 D C 0.514 176.832 176.300 0.031 0.000 1.050 262 D CA 0.028 54.044 54.000 0.026 0.000 0.856 262 D CB -0.153 40.660 40.800 0.021 0.000 0.922 262 D HN 0.018 nan 8.370 nan 0.000 0.518 263 V N -2.577 117.363 119.914 0.042 0.000 2.789 263 V HA 0.409 4.524 4.120 -0.008 0.000 0.311 263 V C 0.161 176.293 176.094 0.063 0.000 1.073 263 V CA -1.843 60.485 62.300 0.046 0.000 0.921 263 V CB 1.113 32.962 31.823 0.042 0.000 1.009 263 V HN 0.150 nan 8.190 nan 0.000 0.426 264 C N 4.528 123.867 119.300 0.066 0.000 2.538 264 C HA 0.105 4.560 4.460 -0.008 0.000 0.408 264 C C 2.279 177.336 174.990 0.113 0.000 1.421 264 C CA 0.844 59.913 59.018 0.086 0.000 1.642 264 C CB -0.617 27.174 27.740 0.085 0.000 2.553 264 C HN 1.276 nan 8.230 nan 0.000 0.604 265 C N 4.188 123.571 119.300 0.139 0.000 2.403 265 C HA -0.091 4.364 4.460 -0.008 0.000 0.277 265 C C 1.920 177.077 174.990 0.279 0.000 1.248 265 C CA 2.077 61.220 59.018 0.209 0.000 1.762 265 C CB -1.173 26.700 27.740 0.221 0.000 2.014 265 C HN 0.959 nan 8.230 nan 0.000 0.486 266 D N -1.402 119.170 120.400 0.288 0.000 2.389 266 D HA 0.100 4.735 4.640 -0.008 0.000 0.206 266 D C 1.585 177.961 176.300 0.128 0.000 1.055 266 D CA 1.165 55.370 54.000 0.342 0.000 0.856 266 D CB -0.143 40.953 40.800 0.493 0.000 0.957 266 D HN 0.762 nan 8.370 nan 0.000 0.509 267 C N -2.529 116.815 119.300 0.075 0.000 4.027 267 C HA 0.655 5.110 4.460 -0.008 0.000 0.351 267 C C 1.704 176.691 174.990 -0.005 0.000 1.634 267 C CA 0.484 59.498 59.018 -0.007 0.000 1.897 267 C CB 0.460 28.204 27.740 0.008 0.000 2.949 267 C HN 0.302 nan 8.230 nan 0.000 0.684 268 G N 1.595 110.411 108.800 0.026 0.000 2.199 268 G HA2 0.079 4.034 3.960 -0.008 0.000 0.254 268 G HA3 0.079 4.034 3.960 -0.008 0.000 0.254 268 G C 0.455 175.370 174.900 0.025 0.000 0.982 268 G CA 0.304 45.417 45.100 0.022 0.000 0.632 268 G HN 1.915 nan 8.290 nan 0.000 0.529 269 A N 1.913 124.751 122.820 0.030 0.000 2.565 269 A HA 0.504 4.819 4.320 -0.008 0.000 0.237 269 A C -0.766 176.840 177.584 0.036 0.000 1.053 269 A CA 0.388 52.444 52.037 0.032 0.000 0.755 269 A CB 0.081 19.105 19.000 0.040 0.000 0.980 269 A HN 0.415 nan 8.150 nan 0.000 0.506 270 P HA 0.158 nan 4.420 nan 0.000 0.272 270 P C -0.840 176.480 177.300 0.032 0.000 1.223 270 P CA 0.128 63.245 63.100 0.028 0.000 0.784 270 P CB 0.411 32.123 31.700 0.020 0.000 0.923 271 D N -0.832 119.584 120.400 0.027 0.000 2.812 271 D HA -0.106 4.529 4.640 -0.008 0.000 0.237 271 D C -1.907 174.413 176.300 0.033 0.000 1.162 271 D CA 0.456 54.468 54.000 0.022 0.000 0.740 271 D CB -1.656 39.152 40.800 0.013 0.000 1.000 271 D HN 0.419 nan 8.370 nan 0.000 0.416 272 P HA 0.090 nan 4.420 nan 0.000 0.271 272 P C 0.745 178.063 177.300 0.029 0.000 1.216 272 P CA 0.009 63.153 63.100 0.072 0.000 0.771 272 P CB 0.972 32.716 31.700 0.073 0.000 0.864 273 T N -2.350 112.220 114.554 0.026 0.000 3.091 273 T HA 0.222 4.567 4.350 -0.008 0.000 0.277 273 T C -0.388 174.093 174.700 -0.366 0.000 0.996 273 T CA -0.347 61.649 62.100 -0.174 0.000 0.897 273 T CB -0.401 68.308 68.868 -0.266 0.000 1.109 273 T HN 0.248 nan 8.240 nan 0.000 0.534 274 W N 1.905 123.169 121.300 -0.059 0.000 2.349 274 W HA 0.709 5.364 4.660 -0.009 0.000 0.309 274 W C -0.519 175.934 176.519 -0.110 0.000 1.083 274 W CA -1.413 55.884 57.345 -0.081 0.000 1.224 274 W CB 1.177 30.585 29.460 -0.086 0.000 1.256 274 W HN 0.091 nan 8.180 nan 0.000 0.461 275 L N 3.555 124.803 121.223 0.041 0.000 2.289 275 L HA 0.538 4.873 4.340 -0.008 0.000 0.285 275 L C 0.153 177.010 176.870 -0.021 0.000 1.049 275 L CA -0.068 54.761 54.840 -0.018 0.000 0.804 275 L CB 1.616 43.644 42.059 -0.051 0.000 1.195 275 L HN 0.272 nan 8.230 nan 0.000 0.428 276 S N 2.044 117.694 115.700 -0.083 0.000 2.464 276 S HA 0.192 4.657 4.470 -0.008 0.000 0.313 276 S C 1.342 175.908 174.600 -0.057 0.000 1.078 276 S CA 0.022 58.168 58.200 -0.090 0.000 1.096 276 S CB 0.118 63.215 63.200 -0.172 0.000 1.032 276 S HN 0.925 nan 8.310 nan 0.000 0.498 277 T N 2.335 116.872 114.554 -0.028 0.000 2.788 277 T HA -0.175 4.170 4.350 -0.008 0.000 0.268 277 T C 1.620 176.302 174.700 -0.030 0.000 1.044 277 T CA 1.562 63.649 62.100 -0.022 0.000 1.139 277 T CB -0.494 68.368 68.868 -0.010 0.000 0.867 277 T HN 0.723 nan 8.240 nan 0.000 0.454 278 N N 1.485 120.157 118.700 -0.047 0.000 2.494 278 N HA 0.017 4.752 4.740 -0.008 0.000 0.182 278 N C 1.622 177.075 175.510 -0.094 0.000 1.076 278 N CA 0.577 53.566 53.050 -0.101 0.000 0.908 278 N CB -0.350 38.064 38.487 -0.122 0.000 0.967 278 N HN 0.472 nan 8.380 nan 0.000 0.449 279 L N -1.150 120.050 121.223 -0.038 0.000 2.701 279 L HA 0.349 4.684 4.340 -0.008 0.000 0.238 279 L C 1.034 177.879 176.870 -0.042 0.000 1.106 279 L CA 0.247 55.081 54.840 -0.010 0.000 0.898 279 L CB 0.067 42.075 42.059 -0.085 0.000 1.188 279 L HN 0.209 nan 8.230 nan 0.000 0.508 280 G N 2.345 111.122 108.800 -0.038 0.000 2.221 280 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.265 280 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.265 280 G C 0.128 174.989 174.900 -0.065 0.000 1.041 280 G CA 0.769 45.857 45.100 -0.020 0.000 0.807 280 G HN 0.490 nan 8.290 nan 0.000 0.502 281 I N -3.072 117.408 120.570 -0.150 0.000 2.957 281 I HA 0.880 5.045 4.170 -0.008 0.000 0.310 281 I C -0.090 175.970 176.117 -0.094 0.000 1.063 281 I CA -1.888 59.323 61.300 -0.149 0.000 1.033 281 I CB 1.996 39.800 38.000 -0.327 0.000 1.230 281 I HN -0.081 nan 8.210 nan 0.000 0.447 282 L N 2.911 124.111 121.223 -0.038 0.000 2.346 282 L HA 0.682 5.017 4.340 -0.008 0.000 0.276 282 L C -0.078 176.806 176.870 0.022 0.000 1.006 282 L CA -0.434 54.401 54.840 -0.009 0.000 0.817 282 L CB 2.052 44.115 42.059 0.006 0.000 1.272 282 L HN 0.876 nan 8.230 nan 0.000 0.421 283 T N -1.815 112.767 114.554 0.047 0.000 2.907 283 T HA 0.524 4.869 4.350 -0.008 0.000 0.290 283 T C 0.160 174.960 174.700 0.168 0.000 1.066 283 T CA -0.881 61.263 62.100 0.074 0.000 1.012 283 T CB 1.662 70.520 68.868 -0.018 0.000 1.184 283 T HN 0.768 nan 8.240 nan 0.000 0.522 284 C N 0.683 120.061 119.300 0.130 0.000 2.553 284 C HA 0.558 5.013 4.460 -0.008 0.000 0.345 284 C C 2.090 177.130 174.990 0.082 0.000 1.369 284 C CA -0.620 58.492 59.018 0.157 0.000 2.447 284 C CB -1.112 26.679 27.740 0.085 0.000 2.358 284 C HN 1.023 nan 8.230 nan 0.000 0.676 285 I N 0.543 121.140 120.570 0.044 0.000 2.394 285 I HA -0.128 4.037 4.170 -0.008 0.000 0.251 285 I C 2.548 178.472 176.117 -0.323 0.000 1.136 285 I CA 1.684 62.764 61.300 -0.367 0.000 1.425 285 I CB -0.263 37.681 38.000 -0.093 0.000 1.079 285 I HN 0.850 nan 8.210 nan 0.000 0.425 286 E N 0.056 120.178 120.200 -0.129 0.000 2.031 286 E HA -0.231 4.114 4.350 -0.008 0.000 0.193 286 E C 2.288 178.846 176.600 -0.071 0.000 0.994 286 E CA 1.885 58.231 56.400 -0.091 0.000 0.800 286 E CB -0.210 29.471 29.700 -0.032 0.000 0.752 286 E HN 0.585 nan 8.360 nan 0.000 0.447 287 C N 0.282 119.571 119.300 -0.019 0.000 2.422 287 C HA -0.092 4.363 4.460 -0.008 0.000 0.279 287 C C 2.998 178.018 174.990 0.049 0.000 1.305 287 C CA 0.798 59.856 59.018 0.066 0.000 1.757 287 C CB -0.841 26.982 27.740 0.137 0.000 1.962 287 C HN 0.455 nan 8.230 nan 0.000 0.499 288 S N 0.983 116.605 115.700 -0.130 0.000 2.370 288 S HA -0.108 4.357 4.470 -0.008 0.000 0.226 288 S C 2.037 176.514 174.600 -0.206 0.000 1.033 288 S CA 2.017 60.066 58.200 -0.251 0.000 1.011 288 S CB -0.586 62.212 63.200 -0.670 0.000 0.852 288 S HN 0.651 nan 8.310 nan 0.000 0.457 289 G N 0.905 109.564 108.800 -0.236 0.000 2.442 289 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.219 289 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.219 289 G C 1.308 176.162 174.900 -0.078 0.000 1.141 289 G CA 1.126 46.124 45.100 -0.170 0.000 0.763 289 G HN 0.559 nan 8.290 nan 0.000 0.554 290 I N -0.046 120.504 120.570 -0.033 0.000 2.286 290 I HA -0.058 4.107 4.170 -0.008 0.000 0.245 290 I C 2.471 178.558 176.117 -0.050 0.000 1.104 290 I CA 0.896 62.176 61.300 -0.033 0.000 1.397 290 I CB -0.446 37.543 38.000 -0.020 0.000 1.072 290 I HN 0.184 nan 8.210 nan 0.000 0.417 291 H N 0.726 119.726 119.070 -0.118 0.000 2.353 291 H HA -0.143 4.409 4.556 -0.007 0.000 0.298 291 H C 2.436 177.709 175.328 -0.091 0.000 1.103 291 H CA 1.569 57.533 56.048 -0.140 0.000 1.293 291 H CB -0.066 29.595 29.762 -0.169 0.000 1.372 291 H HN 0.305 nan 8.280 nan 0.000 0.501 292 R N 0.173 120.694 120.500 0.034 0.000 2.117 292 R HA -0.154 4.181 4.340 -0.008 0.000 0.243 292 R C 2.628 178.923 176.300 -0.008 0.000 1.143 292 R CA 1.615 57.717 56.100 0.003 0.000 0.968 292 R CB -0.290 29.988 30.300 -0.036 0.000 0.863 292 R HN 0.542 nan 8.270 nan 0.000 0.444 293 E N 1.342 121.524 120.200 -0.030 0.000 2.204 293 E HA -0.069 4.276 4.350 -0.008 0.000 0.194 293 E C 1.950 178.519 176.600 -0.051 0.000 0.989 293 E CA 0.893 57.269 56.400 -0.039 0.000 0.824 293 E CB -0.640 29.030 29.700 -0.051 0.000 0.756 293 E HN 0.341 nan 8.360 nan 0.000 0.477 294 L N -0.905 120.274 121.223 -0.072 0.000 2.131 294 L HA 0.222 4.557 4.340 -0.008 0.000 0.210 294 L C 1.568 178.440 176.870 0.003 0.000 1.092 294 L CA 0.747 55.519 54.840 -0.113 0.000 0.759 294 L CB -0.649 41.315 42.059 -0.157 0.000 0.903 294 L HN 0.624 nan 8.230 nan 0.000 0.435 295 G N -1.154 107.679 108.800 0.054 0.000 2.650 295 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.686 295 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.686 295 G C 0.264 175.246 174.900 0.137 0.000 1.205 295 G CA -0.392 44.765 45.100 0.096 0.000 0.781 295 G HN 0.069 nan 8.290 nan 0.000 0.648 296 V N -2.737 117.233 119.914 0.092 0.000 2.688 296 V HA 0.020 4.135 4.120 -0.008 0.000 0.256 296 V C 2.625 178.759 176.094 0.067 0.000 1.084 296 V CA 3.246 65.589 62.300 0.072 0.000 1.103 296 V CB -1.826 30.021 31.823 0.040 0.000 0.688 296 V HN 2.355 nan 8.190 nan 0.000 0.480 297 H N -2.731 116.393 119.070 0.090 0.000 2.563 297 H HA 0.212 4.763 4.556 -0.008 0.000 0.272 297 H C 1.612 176.859 175.328 -0.136 0.000 1.005 297 H CA 1.500 57.538 56.048 -0.016 0.000 1.171 297 H CB -0.477 29.276 29.762 -0.015 0.000 1.351 297 H HN 0.709 nan 8.280 nan 0.000 0.602 298 Y N -1.338 119.000 120.300 0.062 0.000 2.723 298 Y HA 0.379 4.920 4.550 -0.015 0.000 0.272 298 Y C 0.879 176.846 175.900 0.112 0.000 1.142 298 Y CA 0.692 58.858 58.100 0.110 0.000 1.217 298 Y CB 1.054 39.564 38.460 0.084 0.000 1.391 298 Y HN 0.377 nan 8.280 nan 0.000 0.479 299 S N 0.362 116.195 115.700 0.222 0.000 2.626 299 S HA 0.491 4.956 4.470 -0.008 0.000 0.275 299 S C -1.626 173.031 174.600 0.096 0.000 1.175 299 S CA -0.715 57.578 58.200 0.154 0.000 0.982 299 S CB 0.608 63.953 63.200 0.241 0.000 1.093 299 S HN 0.218 nan 8.310 nan 0.000 0.472 300 R N 3.863 124.394 120.500 0.052 0.000 2.247 300 R HA 0.446 4.781 4.340 -0.008 0.000 0.329 300 R C -0.274 176.048 176.300 0.036 0.000 1.014 300 R CA -0.693 55.431 56.100 0.040 0.000 0.907 300 R CB 0.879 31.192 30.300 0.023 0.000 1.146 300 R HN 0.454 nan 8.270 nan 0.000 0.499 301 M N 2.128 121.762 119.600 0.056 0.000 2.250 301 M HA 0.290 4.765 4.480 -0.008 0.000 0.344 301 M C -0.041 176.348 176.300 0.149 0.000 1.150 301 M CA 0.050 55.408 55.300 0.096 0.000 1.147 301 M CB 1.117 33.779 32.600 0.103 0.000 1.498 301 M HN 0.400 nan 8.290 nan 0.000 0.461 302 Q N 0.435 120.347 119.800 0.187 0.000 2.386 302 Q HA 0.249 4.584 4.340 -0.008 0.000 0.274 302 Q C -1.191 174.790 176.000 -0.032 0.000 1.011 302 Q CA -0.425 55.445 55.803 0.111 0.000 0.867 302 Q CB 2.280 31.025 28.738 0.011 0.000 1.409 302 Q HN 0.747 nan 8.270 nan 0.000 0.395 303 S N 1.387 116.884 115.700 -0.338 0.000 2.505 303 S HA 0.148 4.613 4.470 -0.008 0.000 0.276 303 S C 0.996 175.308 174.600 -0.479 0.000 1.274 303 S CA -0.344 57.315 58.200 -0.902 0.000 1.053 303 S CB 0.274 62.757 63.200 -1.194 0.000 0.919 303 S HN 0.574 nan 8.310 nan 0.000 0.490 304 L N 5.680 126.643 121.223 -0.434 0.000 2.093 304 L HA 0.037 4.372 4.340 -0.008 0.000 0.208 304 L C 2.386 179.106 176.870 -0.250 0.000 1.085 304 L CA 2.487 57.165 54.840 -0.269 0.000 0.755 304 L CB -0.673 41.260 42.059 -0.210 0.000 0.904 304 L HN 0.932 nan 8.230 nan 0.000 0.435 305 T N -4.850 109.527 114.554 -0.295 0.000 3.022 305 T HA 0.173 4.518 4.350 -0.008 0.000 0.250 305 T C 1.582 176.155 174.700 -0.211 0.000 1.060 305 T CA 0.314 62.282 62.100 -0.221 0.000 1.013 305 T CB -0.056 68.698 68.868 -0.191 0.000 0.982 305 T HN 0.280 nan 8.240 nan 0.000 0.508 306 L N 0.062 121.121 121.223 -0.273 0.000 2.500 306 L HA 0.379 4.714 4.340 -0.008 0.000 0.219 306 L C 0.323 177.092 176.870 -0.169 0.000 1.057 306 L CA 0.064 54.780 54.840 -0.206 0.000 0.854 306 L CB 0.036 41.962 42.059 -0.220 0.000 1.078 306 L HN 0.157 nan 8.230 nan 0.000 0.480 307 D N 1.054 121.332 120.400 -0.203 0.000 2.312 307 D HA 0.270 4.905 4.640 -0.008 0.000 0.248 307 D C -0.182 176.020 176.300 -0.163 0.000 1.086 307 D CA -0.111 53.802 54.000 -0.145 0.000 0.948 307 D CB 2.585 43.310 40.800 -0.125 0.000 1.162 307 D HN -0.185 nan 8.370 nan 0.000 0.446 308 V N -0.318 119.494 119.914 -0.170 0.000 2.461 308 V HA 0.546 4.661 4.120 -0.008 0.000 0.275 308 V C -0.177 175.645 176.094 -0.454 0.000 1.047 308 V CA -0.490 61.627 62.300 -0.305 0.000 0.955 308 V CB 0.330 31.967 31.823 -0.310 0.000 0.988 308 V HN 0.295 nan 8.190 nan 0.000 0.471 309 L N 4.496 125.475 121.223 -0.406 0.000 2.388 309 L HA 0.830 5.165 4.340 -0.008 0.000 0.264 309 L C 0.752 177.494 176.870 -0.212 0.000 0.998 309 L CA -0.527 54.138 54.840 -0.292 0.000 0.817 309 L CB 2.086 44.050 42.059 -0.158 0.000 1.338 309 L HN 0.859 nan 8.230 nan 0.000 0.414 310 G N -0.784 107.947 108.800 -0.115 0.000 2.444 310 G HA2 0.358 4.313 3.960 -0.008 0.000 0.268 310 G HA3 0.358 4.313 3.960 -0.008 0.000 0.268 310 G C 1.002 175.956 174.900 0.090 0.000 1.203 310 G CA 0.244 45.286 45.100 -0.096 0.000 0.835 310 G HN 0.780 nan 8.290 nan 0.000 0.543 311 T N -1.143 113.627 114.554 0.359 0.000 2.897 311 T HA -0.223 4.122 4.350 -0.008 0.000 0.271 311 T C 2.454 177.325 174.700 0.285 0.000 1.084 311 T CA 1.764 63.983 62.100 0.199 0.000 1.123 311 T CB -0.330 68.669 68.868 0.219 0.000 0.865 311 T HN 0.700 nan 8.240 nan 0.000 0.496 312 S N 1.748 117.587 115.700 0.232 0.000 2.447 312 S HA -0.079 4.386 4.470 -0.008 0.000 0.233 312 S C 1.679 176.343 174.600 0.107 0.000 1.006 312 S CA 0.769 59.070 58.200 0.168 0.000 0.957 312 S CB -0.505 62.758 63.200 0.106 0.000 0.773 312 S HN 0.747 nan 8.310 nan 0.000 0.507 313 E N 0.538 120.784 120.200 0.077 0.000 2.502 313 E HA 0.221 4.566 4.350 -0.008 0.000 0.194 313 E C 0.979 177.604 176.600 0.040 0.000 1.062 313 E CA 0.209 56.632 56.400 0.038 0.000 0.867 313 E CB -0.077 29.629 29.700 0.009 0.000 0.888 313 E HN 0.554 nan 8.360 nan 0.000 0.510 314 L N 0.312 121.588 121.223 0.089 0.000 2.766 314 L HA 0.153 4.488 4.340 -0.008 0.000 0.242 314 L C 1.687 178.698 176.870 0.235 0.000 1.136 314 L CA -0.079 54.817 54.840 0.094 0.000 0.933 314 L CB 0.222 42.257 42.059 -0.040 0.000 1.241 314 L HN 0.133 nan 8.230 nan 0.000 0.522 315 L N -0.199 121.145 121.223 0.202 0.000 2.012 315 L HA -0.228 4.107 4.340 -0.008 0.000 0.210 315 L C 2.322 179.195 176.870 0.004 0.000 1.073 315 L CA 1.577 56.417 54.840 0.001 0.000 0.748 315 L CB -0.319 41.643 42.059 -0.162 0.000 0.891 315 L HN 0.340 nan 8.230 nan 0.000 0.431 316 L N -0.940 120.309 121.223 0.043 0.000 2.131 316 L HA -0.101 4.234 4.340 -0.008 0.000 0.206 316 L C 2.882 179.777 176.870 0.041 0.000 1.087 316 L CA 0.856 55.728 54.840 0.053 0.000 0.767 316 L CB -0.764 41.343 42.059 0.079 0.000 0.917 316 L HN 0.211 nan 8.230 nan 0.000 0.441 317 A N 0.626 123.474 122.820 0.047 0.000 1.908 317 A HA -0.282 4.033 4.320 -0.008 0.000 0.218 317 A C 2.307 179.932 177.584 0.067 0.000 1.181 317 A CA 2.188 54.250 52.037 0.041 0.000 0.627 317 A CB -0.426 18.588 19.000 0.023 0.000 0.818 317 A HN 0.235 nan 8.150 nan 0.000 0.445 318 K N 0.139 120.605 120.400 0.111 0.000 2.148 318 K HA -0.040 4.275 4.320 -0.008 0.000 0.204 318 K C 1.400 178.046 176.600 0.077 0.000 1.050 318 K CA 1.756 58.133 56.287 0.151 0.000 0.942 318 K CB -0.158 32.545 32.500 0.339 0.000 0.724 318 K HN 0.550 nan 8.250 nan 0.000 0.446 319 N N -0.774 117.923 118.700 -0.005 0.000 2.282 319 N HA 0.142 4.877 4.740 -0.008 0.000 0.185 319 N C 1.035 176.492 175.510 -0.088 0.000 1.099 319 N CA 0.478 53.467 53.050 -0.101 0.000 0.878 319 N CB 0.699 38.994 38.487 -0.320 0.000 0.993 319 N HN 0.191 nan 8.380 nan 0.000 0.481 320 I N -0.203 120.360 120.570 -0.012 0.000 4.791 320 I HA 0.256 4.421 4.170 -0.008 0.000 0.235 320 I C 0.725 177.000 176.117 0.263 0.000 1.007 320 I CA 0.219 61.551 61.300 0.053 0.000 1.764 320 I CB -0.214 37.803 38.000 0.028 0.000 1.526 320 I HN -0.010 nan 8.210 nan 0.000 0.462 321 G N 1.665 110.574 108.800 0.183 0.000 2.705 321 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.686 321 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.686 321 G C -0.209 174.825 174.900 0.223 0.000 1.285 321 G CA -0.161 45.042 45.100 0.172 0.000 0.800 321 G HN 0.261 nan 8.290 nan 0.000 0.611 322 N N 0.484 119.283 118.700 0.164 0.000 2.036 322 N HA -0.156 4.579 4.740 -0.008 0.000 0.195 322 N C 2.868 178.524 175.510 0.244 0.000 1.037 322 N CA 2.908 56.079 53.050 0.201 0.000 0.855 322 N CB -0.675 37.896 38.487 0.141 0.000 1.033 322 N HN 1.244 nan 8.380 nan 0.000 0.423 323 A N 0.523 123.445 122.820 0.170 0.000 1.859 323 A HA -0.086 4.229 4.320 -0.008 0.000 0.217 323 A C 2.446 180.104 177.584 0.124 0.000 1.198 323 A CA 2.305 54.416 52.037 0.123 0.000 0.629 323 A CB -1.446 17.597 19.000 0.072 0.000 0.830 323 A HN 0.389 nan 8.150 nan 0.000 0.446 324 G N -1.621 107.266 108.800 0.144 0.000 2.440 324 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.218 324 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.218 324 G C 1.494 176.565 174.900 0.286 0.000 1.154 324 G CA 1.210 46.347 45.100 0.061 0.000 0.767 324 G HN 0.482 nan 8.290 nan 0.000 0.552 325 F N 2.026 122.144 119.950 0.281 0.000 2.075 325 F HA -0.070 4.454 4.527 -0.005 0.000 0.297 325 F C 2.443 178.348 175.800 0.175 0.000 1.113 325 F CA 1.765 59.921 58.000 0.260 0.000 1.218 325 F CB -0.136 39.009 39.000 0.242 0.000 0.984 325 F HN 0.050 nan 8.300 nan 0.000 0.472 326 N N 0.582 119.478 118.700 0.328 0.000 2.381 326 N HA -0.179 4.556 4.740 -0.008 0.000 0.182 326 N C 1.792 177.330 175.510 0.046 0.000 1.025 326 N CA 1.130 54.283 53.050 0.171 0.000 0.888 326 N CB -0.440 38.178 38.487 0.219 0.000 0.965 326 N HN 0.525 nan 8.380 nan 0.000 0.438 327 E N 0.238 120.456 120.200 0.031 0.000 2.118 327 E HA -0.094 4.251 4.350 -0.008 0.000 0.195 327 E C 1.694 178.268 176.600 -0.044 0.000 0.992 327 E CA 0.816 57.203 56.400 -0.022 0.000 0.804 327 E CB 0.110 29.766 29.700 -0.072 0.000 0.741 327 E HN 0.337 nan 8.360 nan 0.000 0.458 328 I N -0.299 120.230 120.570 -0.068 0.000 2.512 328 I HA -0.149 4.016 4.170 -0.008 0.000 0.247 328 I C 2.043 178.082 176.117 -0.130 0.000 1.094 328 I CA 0.305 61.551 61.300 -0.090 0.000 1.427 328 I CB -0.015 37.940 38.000 -0.075 0.000 1.149 328 I HN 0.157 nan 8.210 nan 0.000 0.438 329 M N 0.055 119.501 119.600 -0.256 0.000 2.476 329 M HA -0.063 4.412 4.480 -0.008 0.000 0.262 329 M C 0.928 177.195 176.300 -0.056 0.000 1.079 329 M CA 1.480 56.629 55.300 -0.252 0.000 1.104 329 M CB -0.851 31.410 32.600 -0.564 0.000 1.409 329 M HN 0.242 nan 8.290 nan 0.000 0.467 330 E N -1.593 118.610 120.200 0.004 0.000 2.693 330 E HA 0.042 4.387 4.350 -0.008 0.000 0.214 330 E C 1.398 178.029 176.600 0.052 0.000 0.990 330 E CA -0.234 56.210 56.400 0.074 0.000 1.047 330 E CB 0.218 29.971 29.700 0.089 0.000 1.039 330 E HN 0.359 nan 8.360 nan 0.000 0.475 331 C N -0.018 119.298 119.300 0.026 0.000 2.413 331 C HA -0.145 4.310 4.460 -0.008 0.000 0.277 331 C C 1.704 176.714 174.990 0.034 0.000 1.265 331 C CA 0.817 59.844 59.018 0.014 0.000 1.752 331 C CB -0.610 27.125 27.740 -0.009 0.000 1.998 331 C HN 0.509 nan 8.230 nan 0.000 0.489 332 C N 1.352 120.694 119.300 0.071 0.000 2.352 332 C HA 0.425 4.880 4.460 -0.008 0.000 0.321 332 C C 0.033 175.120 174.990 0.161 0.000 1.407 332 C CA -0.829 58.243 59.018 0.091 0.000 1.783 332 C CB -2.202 25.582 27.740 0.075 0.000 2.698 332 C HN 0.545 nan 8.230 nan 0.000 0.555 333 L N 2.886 124.166 121.223 0.096 0.000 2.455 333 L HA 0.337 4.672 4.340 -0.008 0.000 0.272 333 L C -1.989 174.898 176.870 0.030 0.000 1.174 333 L CA -1.505 53.336 54.840 0.001 0.000 0.869 333 L CB -0.060 41.946 42.059 -0.088 0.000 1.130 333 L HN 0.158 nan 8.230 nan 0.000 0.474 334 P HA 0.095 nan 4.420 nan 0.000 0.266 334 P C 0.202 177.513 177.300 0.018 0.000 1.186 334 P CA 0.785 63.917 63.100 0.054 0.000 0.767 334 P CB 0.491 32.234 31.700 0.071 0.000 0.820 335 S N 2.365 118.078 115.700 0.021 0.000 2.354 335 S HA 0.026 4.491 4.470 -0.008 0.000 0.200 335 S C 1.778 176.380 174.600 0.004 0.000 1.055 335 S CA 1.390 59.596 58.200 0.010 0.000 1.077 335 S CB -1.362 61.845 63.200 0.012 0.000 0.992 335 S HN 0.516 nan 8.310 nan 0.000 0.423 336 E N 0.331 120.536 120.200 0.008 0.000 2.365 336 E HA 0.414 4.759 4.350 -0.008 0.000 0.188 336 E C 0.174 176.778 176.600 0.006 0.000 1.102 336 E CA 0.692 57.094 56.400 0.004 0.000 0.927 336 E CB -1.532 28.172 29.700 0.006 0.000 1.073 336 E HN 0.821 nan 8.360 nan 0.000 0.467 337 D N 1.347 121.752 120.400 0.008 0.000 2.412 337 D HA 0.467 5.102 4.640 -0.008 0.000 0.276 337 D C -2.692 173.607 176.300 -0.001 0.000 1.196 337 D CA -1.558 52.450 54.000 0.012 0.000 0.905 337 D CB 0.770 41.589 40.800 0.032 0.000 1.081 337 D HN 0.002 nan 8.370 nan 0.000 0.502 338 P HA 0.061 nan 4.420 nan 0.000 0.229 338 P C 1.201 178.470 177.300 -0.052 0.000 1.485 338 P CA 0.021 63.096 63.100 -0.042 0.000 1.217 338 P CB 0.737 32.415 31.700 -0.037 0.000 1.852 339 V N 1.665 121.546 119.914 -0.055 0.000 2.488 339 V HA -0.126 3.989 4.120 -0.008 0.000 0.246 339 V C 1.382 177.376 176.094 -0.168 0.000 1.046 339 V CA 1.111 63.396 62.300 -0.025 0.000 1.053 339 V CB -0.557 31.297 31.823 0.051 0.000 0.679 339 V HN 0.346 nan 8.190 nan 0.000 0.458 340 K N 1.573 121.755 120.400 -0.363 0.000 2.416 340 K HA 0.111 4.426 4.320 -0.008 0.000 0.283 340 K C -2.334 173.959 176.600 -0.511 0.000 1.037 340 K CA -1.335 54.464 56.287 -0.813 0.000 0.995 340 K CB 0.666 32.825 32.500 -0.568 0.000 0.938 340 K HN 0.163 nan 8.250 nan 0.000 0.475 341 P HA 0.007 nan 4.420 nan 0.000 0.271 341 P C -1.294 175.904 177.300 -0.169 0.000 1.233 341 P CA -0.283 62.674 63.100 -0.239 0.000 0.789 341 P CB 0.525 32.131 31.700 -0.157 0.000 0.951 342 N N -0.144 118.500 118.700 -0.093 0.000 2.531 342 N HA 0.427 5.162 4.740 -0.008 0.000 0.290 342 N C -2.405 173.086 175.510 -0.032 0.000 1.257 342 N CA -1.993 51.021 53.050 -0.060 0.000 0.863 342 N CB -0.206 38.252 38.487 -0.048 0.000 1.320 342 N HN 0.008 nan 8.380 nan 0.000 0.538 343 P HA -0.039 nan 4.420 nan 0.000 0.218 343 P C 0.908 178.206 177.300 -0.003 0.000 1.146 343 P CA 1.544 64.643 63.100 -0.003 0.000 0.813 343 P CB -0.069 31.632 31.700 0.003 0.000 0.778 344 G N -1.674 107.121 108.800 -0.008 0.000 3.042 344 G HA2 0.005 3.960 3.960 -0.008 0.000 0.212 344 G HA3 0.005 3.960 3.960 -0.008 0.000 0.212 344 G C 0.316 175.211 174.900 -0.007 0.000 1.166 344 G CA -0.023 45.073 45.100 -0.006 0.000 0.767 344 G HN 0.188 nan 8.290 nan 0.000 0.546 345 S N 1.371 117.065 115.700 -0.011 0.000 2.572 345 S HA 0.284 4.749 4.470 -0.008 0.000 0.279 345 S C 0.194 174.794 174.600 -0.000 0.000 1.341 345 S CA -0.434 57.761 58.200 -0.009 0.000 1.043 345 S CB 1.031 64.220 63.200 -0.018 0.000 0.887 345 S HN 0.595 nan 8.310 nan 0.000 0.516 346 D N 1.427 121.828 120.400 0.003 0.000 2.377 346 D HA 0.119 4.754 4.640 -0.008 0.000 0.245 346 D C 1.169 177.475 176.300 0.010 0.000 1.196 346 D CA -0.587 53.416 54.000 0.005 0.000 0.962 346 D CB 0.304 41.107 40.800 0.005 0.000 1.127 346 D HN 0.201 nan 8.370 nan 0.000 0.471 347 M N 0.147 119.751 119.600 0.006 0.000 2.149 347 M HA -0.074 4.401 4.480 -0.008 0.000 0.261 347 M C 2.043 178.353 176.300 0.017 0.000 1.064 347 M CA 1.172 56.476 55.300 0.008 0.000 1.102 347 M CB -0.899 31.698 32.600 -0.004 0.000 1.369 347 M HN 0.531 nan 8.290 nan 0.000 0.408 348 I N -0.063 120.517 120.570 0.016 0.000 2.226 348 I HA -0.250 3.915 4.170 -0.008 0.000 0.245 348 I C 2.532 178.672 176.117 0.038 0.000 1.100 348 I CA 1.162 62.475 61.300 0.021 0.000 1.374 348 I CB -0.453 37.556 38.000 0.016 0.000 1.057 348 I HN 0.213 nan 8.210 nan 0.000 0.413 349 A N 0.778 123.622 122.820 0.039 0.000 1.898 349 A HA -0.167 4.148 4.320 -0.008 0.000 0.216 349 A C 2.358 179.998 177.584 0.093 0.000 1.181 349 A CA 1.285 53.355 52.037 0.056 0.000 0.620 349 A CB -0.467 18.552 19.000 0.032 0.000 0.819 349 A HN 0.295 nan 8.150 nan 0.000 0.442 350 R N -0.437 120.111 120.500 0.080 0.000 2.075 350 R HA -0.088 4.247 4.340 -0.008 0.000 0.232 350 R C 2.319 178.705 176.300 0.143 0.000 1.126 350 R CA 1.548 57.722 56.100 0.122 0.000 0.963 350 R CB -0.261 30.089 30.300 0.083 0.000 0.858 350 R HN 0.565 nan 8.270 nan 0.000 0.435 351 K N 0.730 121.180 120.400 0.082 0.000 2.057 351 K HA -0.179 4.136 4.320 -0.008 0.000 0.207 351 K C 1.364 178.005 176.600 0.067 0.000 1.049 351 K CA 1.807 58.125 56.287 0.051 0.000 0.931 351 K CB 0.051 32.563 32.500 0.020 0.000 0.714 351 K HN 0.064 nan 8.250 nan 0.000 0.440 352 D N -0.571 119.884 120.400 0.092 0.000 2.117 352 D HA -0.168 4.467 4.640 -0.008 0.000 0.198 352 D C 1.726 178.117 176.300 0.151 0.000 0.982 352 D CA 0.998 55.057 54.000 0.097 0.000 0.828 352 D CB -0.226 40.634 40.800 0.100 0.000 0.967 352 D HN 0.249 nan 8.370 nan 0.000 0.464 353 Y N 1.458 121.818 120.300 0.101 0.000 2.133 353 Y HA -0.116 4.432 4.550 -0.003 0.000 0.287 353 Y C 2.298 178.321 175.900 0.204 0.000 1.134 353 Y CA 1.250 59.451 58.100 0.167 0.000 1.133 353 Y CB -0.378 38.158 38.460 0.126 0.000 0.987 353 Y HN -0.122 nan 8.280 nan 0.000 0.502 354 I N -0.686 120.025 120.570 0.235 0.000 2.264 354 I HA -0.347 3.818 4.170 -0.008 0.000 0.248 354 I C 2.143 178.319 176.117 0.098 0.000 1.111 354 I CA 1.795 63.215 61.300 0.200 0.000 1.382 354 I CB -0.614 37.446 38.000 0.101 0.000 1.060 354 I HN 0.264 nan 8.210 nan 0.000 0.418 355 T N 0.686 115.246 114.554 0.009 0.000 2.737 355 T HA -0.133 4.212 4.350 -0.008 0.000 0.265 355 T C 2.076 176.731 174.700 -0.075 0.000 1.038 355 T CA 1.488 63.556 62.100 -0.054 0.000 1.144 355 T CB -0.278 68.554 68.868 -0.060 0.000 0.866 355 T HN 0.478 nan 8.240 nan 0.000 0.434 356 A N 1.491 124.253 122.820 -0.097 0.000 1.902 356 A HA -0.096 4.219 4.320 -0.008 0.000 0.217 356 A C 2.220 179.620 177.584 -0.306 0.000 1.181 356 A CA 1.935 53.850 52.037 -0.204 0.000 0.623 356 A CB -0.515 18.368 19.000 -0.196 0.000 0.818 356 A HN 0.483 nan 8.150 nan 0.000 0.443 357 K N -1.746 118.488 120.400 -0.276 0.000 2.002 357 K HA -0.165 4.150 4.320 -0.008 0.000 0.209 357 K C 1.787 178.207 176.600 -0.300 0.000 1.048 357 K CA 1.923 58.021 56.287 -0.314 0.000 0.930 357 K CB -0.297 31.923 32.500 -0.466 0.000 0.714 357 K HN 0.553 nan 8.250 nan 0.000 0.438 358 Y N -0.334 119.957 120.300 -0.015 0.000 2.343 358 Y HA 0.088 4.633 4.550 -0.007 0.000 0.294 358 Y C 2.346 178.299 175.900 0.088 0.000 1.122 358 Y CA 0.631 58.793 58.100 0.104 0.000 1.173 358 Y CB -0.025 38.508 38.460 0.122 0.000 1.077 358 Y HN -0.041 nan 8.280 nan 0.000 0.542 359 M N -0.224 119.421 119.600 0.075 0.000 2.098 359 M HA -0.177 4.298 4.480 -0.008 0.000 0.262 359 M C 2.133 178.440 176.300 0.010 0.000 1.072 359 M CA 1.755 57.032 55.300 -0.038 0.000 1.133 359 M CB -0.181 32.267 32.600 -0.255 0.000 1.344 359 M HN 0.262 nan 8.290 nan 0.000 0.414 360 E N 0.342 120.496 120.200 -0.076 0.000 2.230 360 E HA -0.083 4.262 4.350 -0.008 0.000 0.192 360 E C 0.110 176.621 176.600 -0.149 0.000 0.987 360 E CA 0.260 56.591 56.400 -0.114 0.000 0.841 360 E CB 0.312 29.913 29.700 -0.164 0.000 0.783 360 E HN 0.289 nan 8.360 nan 0.000 0.481 361 R N -0.261 120.133 120.500 -0.176 0.000 3.651 361 R HA -0.224 4.111 4.340 -0.008 0.000 0.292 361 R C 1.150 177.286 176.300 -0.272 0.000 1.161 361 R CA 0.764 56.744 56.100 -0.200 0.000 0.787 361 R CB -1.795 28.408 30.300 -0.161 0.000 1.249 361 R HN 0.197 nan 8.270 nan 0.000 0.476 362 R N 0.284 120.514 120.500 -0.450 0.000 2.152 362 R HA -0.156 4.179 4.340 -0.008 0.000 0.232 362 R C 0.721 176.646 176.300 -0.625 0.000 1.117 362 R CA 1.696 57.429 56.100 -0.612 0.000 0.981 362 R CB 0.031 29.783 30.300 -0.914 0.000 0.870 362 R HN 0.431 nan 8.270 nan 0.000 0.451 363 Y N -1.149 119.084 120.300 -0.112 0.000 2.467 363 Y HA 0.428 4.979 4.550 0.002 0.000 0.250 363 Y C 0.581 176.431 175.900 -0.084 0.000 1.155 363 Y CA -0.358 57.694 58.100 -0.080 0.000 1.249 363 Y CB 0.171 38.590 38.460 -0.068 0.000 1.146 363 Y HN 0.019 nan 8.280 nan 0.000 0.524 364 A N 1.207 124.007 122.820 -0.033 0.000 2.351 364 A HA 0.674 4.989 4.320 -0.008 0.000 0.257 364 A C 0.792 178.352 177.584 -0.039 0.000 1.087 364 A CA -0.253 51.753 52.037 -0.052 0.000 0.798 364 A CB 0.010 18.952 19.000 -0.096 0.000 1.033 364 A HN 0.415 nan 8.150 nan 0.000 0.488 365 R N 1.490 121.967 120.500 -0.038 0.000 2.316 365 R HA 0.414 4.749 4.340 -0.008 0.000 0.314 365 R C -0.027 176.246 176.300 -0.045 0.000 1.069 365 R CA -0.122 55.957 56.100 -0.036 0.000 0.959 365 R CB -0.420 29.856 30.300 -0.040 0.000 0.987 365 R HN 0.722 nan 8.270 nan 0.000 0.446 366 K N 2.459 122.835 120.400 -0.040 0.000 2.273 366 K HA 0.120 4.435 4.320 -0.008 0.000 0.287 366 K C 0.772 177.345 176.600 -0.045 0.000 1.089 366 K CA 0.022 56.287 56.287 -0.037 0.000 0.909 366 K CB 1.057 33.540 32.500 -0.029 0.000 1.123 366 K HN 0.683 nan 8.250 nan 0.000 0.473 367 K N 2.922 123.279 120.400 -0.072 0.000 2.017 367 K HA 0.013 4.328 4.320 -0.008 0.000 0.207 367 K C 0.043 176.558 176.600 -0.141 0.000 1.035 367 K CA 0.448 56.644 56.287 -0.151 0.000 0.947 367 K CB -0.018 32.318 32.500 -0.274 0.000 0.749 367 K HN 0.625 nan 8.250 nan 0.000 0.443 368 H N -0.237 118.842 119.070 0.016 0.000 2.629 368 H HA 0.151 4.698 4.556 -0.016 0.000 0.357 368 H C -0.415 174.922 175.328 0.015 0.000 1.121 368 H CA 0.116 56.176 56.048 0.021 0.000 1.406 368 H CB 1.462 31.243 29.762 0.033 0.000 1.456 368 H HN 0.369 nan 8.280 nan 0.000 0.579 369 A N 3.490 126.432 122.820 0.203 0.000 3.004 369 A HA 0.137 4.452 4.320 -0.008 0.000 0.252 369 A C -0.207 177.417 177.584 0.066 0.000 1.802 369 A CA 0.020 52.115 52.037 0.098 0.000 1.424 369 A CB -1.384 17.662 19.000 0.077 0.000 1.005 369 A HN 0.916 nan 8.150 nan 0.000 0.631 370 D N -1.717 118.727 120.400 0.073 0.000 10.890 370 D HA -0.182 4.453 4.640 -0.008 0.000 0.359 370 D C 1.127 177.443 176.300 0.028 0.000 3.118 370 D CA 1.022 55.048 54.000 0.044 0.000 2.613 370 D CB -1.042 39.773 40.800 0.025 0.000 1.178 370 D HN 0.388 nan 8.370 nan 0.000 0.941 371 T N -0.054 114.513 114.554 0.022 0.000 2.019 371 T HA -0.400 3.945 4.350 -0.008 0.000 0.163 371 T C 1.771 176.475 174.700 0.007 0.000 1.761 371 T CA 4.061 66.170 62.100 0.015 0.000 0.929 371 T CB -1.187 67.687 68.868 0.010 0.000 0.787 371 T HN 0.834 nan 8.240 nan 0.000 0.427 372 A N 1.764 124.582 122.820 -0.003 0.000 1.896 372 A HA -0.040 4.275 4.320 -0.008 0.000 0.220 372 A C 2.723 180.290 177.584 -0.027 0.000 1.206 372 A CA 3.539 55.569 52.037 -0.013 0.000 0.647 372 A CB -1.473 17.511 19.000 -0.026 0.000 0.828 372 A HN 0.979 nan 8.150 nan 0.000 0.455 373 A N -0.571 122.210 122.820 -0.065 0.000 1.865 373 A HA -0.198 4.117 4.320 -0.008 0.000 0.217 373 A C 2.102 179.545 177.584 -0.234 0.000 1.191 373 A CA 1.976 53.899 52.037 -0.191 0.000 0.623 373 A CB -0.565 18.304 19.000 -0.219 0.000 0.826 373 A HN 0.585 nan 8.150 nan 0.000 0.444 374 K N -0.415 119.943 120.400 -0.071 0.000 2.059 374 K HA -0.168 4.147 4.320 -0.008 0.000 0.212 374 K C 1.889 178.506 176.600 0.029 0.000 1.050 374 K CA 1.734 58.042 56.287 0.036 0.000 0.927 374 K CB -0.526 32.018 32.500 0.074 0.000 0.714 374 K HN 0.483 nan 8.250 nan 0.000 0.447 375 L N -0.197 121.041 121.223 0.026 0.000 2.083 375 L HA -0.200 4.135 4.340 -0.008 0.000 0.209 375 L C 2.626 179.520 176.870 0.040 0.000 1.083 375 L CA 1.272 56.135 54.840 0.039 0.000 0.752 375 L CB -0.493 41.590 42.059 0.041 0.000 0.899 375 L HN 0.297 nan 8.230 nan 0.000 0.433 376 H N 0.001 119.036 119.070 -0.058 0.000 2.357 376 H HA -0.147 4.402 4.556 -0.011 0.000 0.301 376 H C 2.432 177.736 175.328 -0.041 0.000 1.082 376 H CA 1.618 57.632 56.048 -0.058 0.000 1.342 376 H CB 0.057 29.762 29.762 -0.094 0.000 1.389 376 H HN 0.345 nan 8.280 nan 0.000 0.511 377 S N -0.027 115.586 115.700 -0.145 0.000 2.383 377 S HA -0.144 4.321 4.470 -0.008 0.000 0.227 377 S C 2.222 176.796 174.600 -0.043 0.000 1.026 377 S CA 1.068 59.225 58.200 -0.071 0.000 0.981 377 S CB -0.729 62.594 63.200 0.205 0.000 0.818 377 S HN 0.390 nan 8.310 nan 0.000 0.472 378 L N 1.717 122.937 121.223 -0.005 0.000 2.042 378 L HA -0.018 4.317 4.340 -0.008 0.000 0.210 378 L C 2.689 179.546 176.870 -0.022 0.000 1.076 378 L CA 1.776 56.625 54.840 0.015 0.000 0.749 378 L CB -1.338 40.750 42.059 0.048 0.000 0.893 378 L HN 0.596 nan 8.230 nan 0.000 0.432 379 C N 0.144 119.410 119.300 -0.057 0.000 2.432 379 C HA -0.142 4.313 4.460 -0.008 0.000 0.277 379 C C 3.024 177.958 174.990 -0.093 0.000 1.249 379 C CA 1.748 60.730 59.018 -0.061 0.000 1.725 379 C CB -1.206 26.497 27.740 -0.062 0.000 2.028 379 C HN 0.713 nan 8.230 nan 0.000 0.477 380 E N 0.078 120.167 120.200 -0.186 0.000 2.077 380 E HA -0.055 4.290 4.350 -0.008 0.000 0.193 380 E C 2.199 178.759 176.600 -0.067 0.000 0.989 380 E CA 1.820 58.131 56.400 -0.149 0.000 0.800 380 E CB -1.146 28.423 29.700 -0.219 0.000 0.746 380 E HN 0.928 nan 8.360 nan 0.000 0.452 381 A N 0.327 123.116 122.820 -0.051 0.000 1.908 381 A HA -0.025 4.290 4.320 -0.008 0.000 0.218 381 A C 2.731 180.295 177.584 -0.033 0.000 1.181 381 A CA 1.933 53.953 52.037 -0.028 0.000 0.627 381 A CB -0.580 18.406 19.000 -0.023 0.000 0.818 381 A HN 0.464 nan 8.150 nan 0.000 0.445 382 V N -0.043 119.853 119.914 -0.030 0.000 2.307 382 V HA -0.249 3.866 4.120 -0.008 0.000 0.245 382 V C 2.416 178.497 176.094 -0.023 0.000 1.045 382 V CA 2.314 64.599 62.300 -0.026 0.000 1.024 382 V CB -0.667 31.153 31.823 -0.005 0.000 0.651 382 V HN 0.563 nan 8.190 nan 0.000 0.449 383 K N 0.598 120.988 120.400 -0.018 0.000 2.103 383 K HA -0.162 4.153 4.320 -0.008 0.000 0.207 383 K C 1.926 178.521 176.600 -0.008 0.000 1.048 383 K CA 1.938 58.219 56.287 -0.009 0.000 0.930 383 K CB -0.443 32.052 32.500 -0.009 0.000 0.716 383 K HN 0.689 nan 8.250 nan 0.000 0.444 384 T N -1.861 112.687 114.554 -0.010 0.000 3.107 384 T HA 0.158 4.503 4.350 -0.008 0.000 0.249 384 T C 0.123 174.825 174.700 0.003 0.000 1.096 384 T CA -0.432 61.669 62.100 0.001 0.000 1.012 384 T CB -0.139 68.734 68.868 0.008 0.000 0.977 384 T HN 0.148 nan 8.240 nan 0.000 0.527 385 R N 1.070 121.561 120.500 -0.016 0.000 3.333 385 R HA -0.133 4.202 4.340 -0.008 0.000 0.256 385 R C -1.095 175.211 176.300 0.009 0.000 1.010 385 R CA 0.700 56.782 56.100 -0.030 0.000 0.680 385 R CB -2.038 28.253 30.300 -0.015 0.000 1.102 385 R HN 0.479 nan 8.270 nan 0.000 0.440 386 D N 0.527 120.927 120.400 -0.001 0.000 2.473 386 D HA 0.131 4.766 4.640 -0.008 0.000 0.226 386 D C 0.821 177.098 176.300 -0.039 0.000 1.089 386 D CA -0.641 53.377 54.000 0.030 0.000 0.883 386 D CB 0.756 41.584 40.800 0.046 0.000 1.029 386 D HN 0.131 nan 8.370 nan 0.000 0.517 387 I N 3.450 123.974 120.570 -0.077 0.000 2.335 387 I HA -0.162 4.003 4.170 -0.008 0.000 0.251 387 I C 1.273 177.123 176.117 -0.446 0.000 1.129 387 I CA 1.444 62.571 61.300 -0.289 0.000 1.402 387 I CB -0.213 37.606 38.000 -0.301 0.000 1.069 387 I HN 0.326 nan 8.210 nan 0.000 0.424 388 F N 0.239 120.142 119.950 -0.079 0.000 2.456 388 F HA 0.123 4.643 4.527 -0.011 0.000 0.298 388 F C 2.458 178.201 175.800 -0.094 0.000 1.104 388 F CA 0.923 58.872 58.000 -0.084 0.000 1.435 388 F CB -1.191 37.790 39.000 -0.032 0.000 1.078 388 F HN 0.108 nan 8.300 nan 0.000 0.546 389 G N -0.036 108.793 108.800 0.048 0.000 2.403 389 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.216 389 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.216 389 G C 1.755 176.630 174.900 -0.042 0.000 1.154 389 G CA 0.355 45.468 45.100 0.020 0.000 0.784 389 G HN 0.276 nan 8.290 nan 0.000 0.538 390 L N -0.334 120.791 121.223 -0.163 0.000 2.056 390 L HA -0.009 4.326 4.340 -0.008 0.000 0.207 390 L C 2.697 179.388 176.870 -0.298 0.000 1.078 390 L CA 0.527 55.218 54.840 -0.248 0.000 0.749 390 L CB -0.424 41.341 42.059 -0.490 0.000 0.901 390 L HN 0.213 nan 8.230 nan 0.000 0.433 391 L N 0.079 121.035 121.223 -0.444 0.000 2.079 391 L HA -0.252 4.083 4.340 -0.008 0.000 0.210 391 L C 2.536 179.462 176.870 0.094 0.000 1.081 391 L CA 1.742 56.449 54.840 -0.222 0.000 0.752 391 L CB -0.559 41.418 42.059 -0.138 0.000 0.896 391 L HN 0.233 nan 8.230 nan 0.000 0.433 392 Q N -0.410 119.423 119.800 0.056 0.000 2.079 392 Q HA -0.098 4.237 4.340 -0.008 0.000 0.200 392 Q C 2.184 178.246 176.000 0.104 0.000 0.974 392 Q CA 1.991 57.836 55.803 0.069 0.000 0.840 392 Q CB -0.457 28.297 28.738 0.028 0.000 0.898 392 Q HN 0.562 nan 8.270 nan 0.000 0.430 393 A N -0.370 122.522 122.820 0.121 0.000 1.908 393 A HA -0.213 4.102 4.320 -0.008 0.000 0.218 393 A C 2.053 179.753 177.584 0.194 0.000 1.181 393 A CA 1.664 53.792 52.037 0.151 0.000 0.627 393 A CB -1.200 17.885 19.000 0.142 0.000 0.818 393 A HN 0.676 nan 8.150 nan 0.000 0.445 394 Y N 0.528 120.900 120.300 0.120 0.000 2.293 394 Y HA 0.010 4.563 4.550 0.005 0.000 0.291 394 Y C 2.432 178.394 175.900 0.102 0.000 1.137 394 Y CA 1.043 59.243 58.100 0.166 0.000 1.202 394 Y CB -0.483 38.187 38.460 0.350 0.000 0.990 394 Y HN 0.279 nan 8.280 nan 0.000 0.537 395 A N 0.154 123.066 122.820 0.153 0.000 1.930 395 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 395 A C 1.718 179.257 177.584 -0.076 0.000 1.175 395 A CA 1.706 53.722 52.037 -0.035 0.000 0.627 395 A CB -0.680 18.330 19.000 0.018 0.000 0.815 395 A HN 0.515 nan 8.150 nan 0.000 0.443 396 D N -0.782 119.611 120.400 -0.011 0.000 2.371 396 D HA 0.169 4.804 4.640 -0.008 0.000 0.221 396 D C 1.337 177.624 176.300 -0.023 0.000 0.986 396 D CA 1.161 55.159 54.000 -0.004 0.000 0.899 396 D CB -0.220 40.611 40.800 0.052 0.000 0.902 396 D HN 0.615 nan 8.370 nan 0.000 0.530 397 G N 0.453 109.214 108.800 -0.065 0.000 2.160 397 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.244 397 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.244 397 G C 0.442 175.333 174.900 -0.016 0.000 1.022 397 G CA 0.232 45.285 45.100 -0.078 0.000 0.741 397 G HN 0.275 nan 8.290 nan 0.000 0.508 398 V N 0.293 120.226 119.914 0.031 0.000 2.999 398 V HA 0.279 4.394 4.120 -0.008 0.000 0.307 398 V C 0.906 177.030 176.094 0.050 0.000 1.084 398 V CA 0.174 62.506 62.300 0.053 0.000 1.155 398 V CB 1.411 33.287 31.823 0.088 0.000 0.975 398 V HN 0.417 nan 8.190 nan 0.000 0.490 399 D N 2.747 123.171 120.400 0.040 0.000 2.393 399 D HA 0.191 4.826 4.640 -0.008 0.000 0.232 399 D C 0.930 177.258 176.300 0.047 0.000 1.192 399 D CA -0.050 53.969 54.000 0.032 0.000 0.882 399 D CB 0.781 41.593 40.800 0.020 0.000 1.038 399 D HN 0.466 nan 8.370 nan 0.000 0.499 400 L N 2.705 123.964 121.223 0.061 0.000 2.450 400 L HA -0.127 4.208 4.340 -0.008 0.000 0.224 400 L C 2.086 178.981 176.870 0.042 0.000 1.149 400 L CA 1.321 56.204 54.840 0.070 0.000 0.816 400 L CB -0.478 41.632 42.059 0.085 0.000 0.932 400 L HN 0.474 nan 8.230 nan 0.000 0.449 401 T N -4.783 109.787 114.554 0.027 0.000 3.086 401 T HA 0.060 4.405 4.350 -0.008 0.000 0.250 401 T C 0.613 175.331 174.700 0.031 0.000 1.074 401 T CA -0.345 61.767 62.100 0.020 0.000 0.988 401 T CB 0.161 69.032 68.868 0.005 0.000 0.988 401 T HN 0.040 nan 8.240 nan 0.000 0.530 402 E N 2.072 122.292 120.200 0.033 0.000 2.373 402 E HA 0.492 4.837 4.350 -0.008 0.000 0.263 402 E C 0.281 176.904 176.600 0.038 0.000 1.073 402 E CA -0.128 56.291 56.400 0.031 0.000 0.894 402 E CB 0.573 30.290 29.700 0.028 0.000 1.008 402 E HN 0.531 nan 8.360 nan 0.000 0.420 403 K N 3.231 123.649 120.400 0.030 0.000 2.355 403 K HA 0.338 4.653 4.320 -0.008 0.000 0.270 403 K C 0.389 177.009 176.600 0.034 0.000 1.003 403 K CA 0.525 56.830 56.287 0.029 0.000 0.957 403 K CB -0.603 31.904 32.500 0.011 0.000 0.939 403 K HN 0.562 nan 8.250 nan 0.000 0.482 404 I N -0.796 119.799 120.570 0.040 0.000 2.525 404 I HA 0.499 4.664 4.170 -0.008 0.000 0.301 404 I C -1.944 174.201 176.117 0.047 0.000 0.992 404 I CA -2.867 58.460 61.300 0.046 0.000 1.162 404 I CB 2.256 40.285 38.000 0.048 0.000 1.332 404 I HN 0.438 nan 8.210 nan 0.000 0.458 405 P HA 0.101 nan 4.420 nan 0.000 0.238 405 P C -0.717 176.630 177.300 0.078 0.000 1.729 405 P CA -0.021 63.119 63.100 0.068 0.000 1.055 405 P CB 0.066 31.821 31.700 0.092 0.000 1.980 406 L N 1.511 122.768 121.223 0.057 0.000 2.275 406 L HA 0.490 4.825 4.340 -0.008 0.000 0.288 406 L C 1.359 178.256 176.870 0.045 0.000 1.046 406 L CA -0.319 54.555 54.840 0.056 0.000 0.805 406 L CB 1.187 43.280 42.059 0.057 0.000 1.193 406 L HN 0.149 nan 8.230 nan 0.000 0.426 407 A N 3.248 126.096 122.820 0.046 0.000 1.935 407 A HA 0.116 4.431 4.320 -0.008 0.000 0.214 407 A C 1.217 178.818 177.584 0.029 0.000 1.178 407 A CA 1.219 53.276 52.037 0.033 0.000 0.640 407 A CB -0.826 18.194 19.000 0.033 0.000 0.825 407 A HN 0.867 nan 8.150 nan 0.000 0.447 408 N N 0.261 118.983 118.700 0.037 0.000 2.599 408 N HA 0.478 5.213 4.740 -0.008 0.000 0.309 408 N C 0.470 176.012 175.510 0.053 0.000 1.743 408 N CA 0.274 53.346 53.050 0.036 0.000 0.918 408 N CB -0.005 38.502 38.487 0.034 0.000 1.339 408 N HN 0.645 nan 8.380 nan 0.000 0.493 409 G N -1.153 107.682 108.800 0.058 0.000 2.614 409 G HA2 0.234 4.189 3.960 -0.008 0.000 0.239 409 G HA3 0.234 4.189 3.960 -0.008 0.000 0.239 409 G C 0.703 175.669 174.900 0.109 0.000 1.240 409 G CA 0.176 45.332 45.100 0.093 0.000 0.842 409 G HN 0.697 nan 8.290 nan 0.000 0.584 410 H N -0.152 118.950 119.070 0.053 0.000 2.357 410 H HA 0.078 4.629 4.556 -0.009 0.000 0.301 410 H C 0.736 176.087 175.328 0.038 0.000 1.082 410 H CA 1.799 57.856 56.048 0.016 0.000 1.342 410 H CB 0.323 30.049 29.762 -0.060 0.000 1.389 410 H HN 0.564 nan 8.280 nan 0.000 0.511 411 E N 0.198 120.430 120.200 0.054 0.000 2.367 411 E HA 0.270 4.615 4.350 -0.008 0.000 0.273 411 E C -2.609 173.978 176.600 -0.020 0.000 0.903 411 E CA -2.449 53.930 56.400 -0.034 0.000 0.764 411 E CB 2.513 32.241 29.700 0.048 0.000 1.252 411 E HN 0.170 nan 8.360 nan 0.000 0.446 412 P HA 0.011 nan 4.420 nan 0.000 0.271 412 P C -0.664 176.590 177.300 -0.076 0.000 1.218 412 P CA 0.190 63.261 63.100 -0.049 0.000 0.780 412 P CB 0.411 32.083 31.700 -0.046 0.000 0.901 413 D N -1.258 119.106 120.400 -0.060 0.000 2.835 413 D HA -0.126 4.509 4.640 -0.008 0.000 0.230 413 D C -0.238 175.988 176.300 -0.124 0.000 1.130 413 D CA 0.924 54.882 54.000 -0.071 0.000 0.738 413 D CB -1.429 39.329 40.800 -0.071 0.000 1.090 413 D HN 0.579 nan 8.370 nan 0.000 0.433 414 E N 0.556 120.687 120.200 -0.114 0.000 2.383 414 E HA 0.301 4.646 4.350 -0.008 0.000 0.264 414 E C 1.206 177.832 176.600 0.043 0.000 1.050 414 E CA 0.203 56.513 56.400 -0.149 0.000 0.896 414 E CB 0.813 30.513 29.700 0.000 0.000 0.982 414 E HN 0.355 nan 8.360 nan 0.000 0.424 415 T N -1.745 112.953 114.554 0.239 0.000 2.910 415 T HA 0.447 4.792 4.350 -0.008 0.000 0.279 415 T C 1.093 175.876 174.700 0.137 0.000 0.989 415 T CA -0.293 61.909 62.100 0.170 0.000 0.968 415 T CB 1.349 70.315 68.868 0.164 0.000 1.135 415 T HN 0.421 nan 8.240 nan 0.000 0.562 416 A N -0.152 122.717 122.820 0.082 0.000 2.019 416 A HA 0.052 4.367 4.320 -0.008 0.000 0.219 416 A C 2.100 179.710 177.584 0.044 0.000 1.164 416 A CA 1.271 53.346 52.037 0.063 0.000 0.644 416 A CB -1.008 18.026 19.000 0.057 0.000 0.805 416 A HN 0.747 nan 8.150 nan 0.000 0.449 417 L N -1.033 120.191 121.223 0.002 0.000 2.072 417 L HA -0.036 4.299 4.340 -0.008 0.000 0.205 417 L C 2.167 178.976 176.870 -0.102 0.000 1.079 417 L CA 2.172 56.967 54.840 -0.077 0.000 0.752 417 L CB -0.758 41.204 42.059 -0.161 0.000 0.906 417 L HN 0.524 nan 8.230 nan 0.000 0.436 418 H N -1.461 117.581 119.070 -0.047 0.000 2.321 418 H HA -0.164 4.386 4.556 -0.009 0.000 0.300 418 H C 1.923 177.332 175.328 0.136 0.000 1.087 418 H CA 2.029 58.031 56.048 -0.076 0.000 1.319 418 H CB -0.234 29.386 29.762 -0.237 0.000 1.379 418 H HN 0.297 nan 8.280 nan 0.000 0.501 419 L N 0.630 121.985 121.223 0.221 0.000 2.017 419 L HA -0.099 4.236 4.340 -0.008 0.000 0.208 419 L C 2.341 179.275 176.870 0.106 0.000 1.073 419 L CA 1.831 56.771 54.840 0.166 0.000 0.745 419 L CB -0.973 41.153 42.059 0.111 0.000 0.894 419 L HN 0.259 nan 8.230 nan 0.000 0.432 420 A N -0.993 121.867 122.820 0.066 0.000 1.877 420 A HA -0.165 4.150 4.320 -0.008 0.000 0.216 420 A C 2.292 179.894 177.584 0.031 0.000 1.186 420 A CA 2.114 54.166 52.037 0.026 0.000 0.620 420 A CB -1.242 17.760 19.000 0.003 0.000 0.822 420 A HN 0.306 nan 8.150 nan 0.000 0.443 421 V N 1.249 121.194 119.914 0.051 0.000 2.332 421 V HA -0.283 3.832 4.120 -0.008 0.000 0.248 421 V C 2.590 178.725 176.094 0.067 0.000 1.055 421 V CA 2.384 64.719 62.300 0.058 0.000 1.038 421 V CB -0.895 30.976 31.823 0.080 0.000 0.651 421 V HN 0.830 nan 8.190 nan 0.000 0.450 422 R N 0.550 121.113 120.500 0.104 0.000 2.310 422 R HA 0.061 4.396 4.340 -0.008 0.000 0.202 422 R C 1.488 177.790 176.300 0.004 0.000 0.933 422 R CA 0.995 57.113 56.100 0.030 0.000 1.054 422 R CB -0.207 30.085 30.300 -0.014 0.000 0.985 422 R HN 0.584 nan 8.270 nan 0.000 0.489 423 S N -0.644 115.066 115.700 0.017 0.000 2.666 423 S HA 0.160 4.625 4.470 -0.008 0.000 0.239 423 S C 0.556 175.151 174.600 -0.009 0.000 1.031 423 S CA -0.220 57.982 58.200 0.002 0.000 1.015 423 S CB 0.377 63.584 63.200 0.012 0.000 0.981 423 S HN 0.201 nan 8.310 nan 0.000 0.547 424 V N 0.558 120.465 119.914 -0.011 0.000 2.966 424 V HA 0.898 5.013 4.120 -0.008 0.000 0.317 424 V C -0.634 175.453 176.094 -0.011 0.000 1.070 424 V CA -0.678 61.609 62.300 -0.020 0.000 1.008 424 V CB 1.366 33.167 31.823 -0.036 0.000 1.070 424 V HN 0.401 nan 8.190 nan 0.000 0.457 425 D N 0.439 120.836 120.400 -0.006 0.000 2.837 425 D HA 0.315 4.950 4.640 -0.008 0.000 0.294 425 D C 0.940 177.246 176.300 0.010 0.000 1.158 425 D CA -0.696 53.301 54.000 -0.005 0.000 1.073 425 D CB 0.925 41.714 40.800 -0.018 0.000 1.419 425 D HN 0.485 nan 8.370 nan 0.000 0.584 426 R N -0.916 119.575 120.500 -0.016 0.000 2.211 426 R HA -0.133 4.202 4.340 -0.008 0.000 0.240 426 R C 1.241 177.442 176.300 -0.165 0.000 1.144 426 R CA 2.075 58.148 56.100 -0.045 0.000 0.992 426 R CB -0.464 29.789 30.300 -0.078 0.000 0.869 426 R HN 0.657 nan 8.270 nan 0.000 0.462 427 T N -3.178 111.296 114.554 -0.133 0.000 3.065 427 T HA 0.052 4.397 4.350 -0.008 0.000 0.252 427 T C 1.166 175.919 174.700 0.088 0.000 1.099 427 T CA 0.522 62.501 62.100 -0.202 0.000 1.063 427 T CB 0.314 69.110 68.868 -0.120 0.000 0.948 427 T HN 0.232 nan 8.240 nan 0.000 0.506 428 S N 0.070 115.864 115.700 0.157 0.000 2.846 428 S HA 0.404 4.869 4.470 -0.008 0.000 0.249 428 S C 1.440 176.026 174.600 -0.024 0.000 1.028 428 S CA -0.572 57.693 58.200 0.109 0.000 1.043 428 S CB -0.565 62.611 63.200 -0.039 0.000 0.990 428 S HN 0.361 nan 8.310 nan 0.000 0.564 429 L N 2.323 123.661 121.223 0.192 0.000 2.129 429 L HA -0.209 4.126 4.340 -0.008 0.000 0.212 429 L C 3.042 179.857 176.870 -0.091 0.000 1.087 429 L CA 1.917 56.776 54.840 0.031 0.000 0.757 429 L CB -0.932 41.154 42.059 0.045 0.000 0.896 429 L HN 0.651 nan 8.230 nan 0.000 0.434 430 H N -0.584 118.401 119.070 -0.141 0.000 2.489 430 H HA -0.137 4.414 4.556 -0.009 0.000 0.295 430 H C 2.067 177.382 175.328 -0.022 0.000 1.082 430 H CA 1.036 56.996 56.048 -0.146 0.000 1.295 430 H CB -0.314 29.345 29.762 -0.172 0.000 1.380 430 H HN 0.298 nan 8.280 nan 0.000 0.548 431 I N 1.107 121.372 120.570 -0.509 0.000 2.286 431 I HA -0.162 4.003 4.170 -0.008 0.000 0.245 431 I C 2.692 178.766 176.117 -0.072 0.000 1.104 431 I CA 0.490 61.621 61.300 -0.281 0.000 1.397 431 I CB -0.794 37.025 38.000 -0.301 0.000 1.072 431 I HN 0.151 nan 8.210 nan 0.000 0.417 432 V N 1.115 120.980 119.914 -0.081 0.000 2.358 432 V HA -0.283 3.832 4.120 -0.008 0.000 0.246 432 V C 2.300 178.384 176.094 -0.017 0.000 1.047 432 V CA 2.143 64.422 62.300 -0.035 0.000 1.035 432 V CB -0.613 31.187 31.823 -0.039 0.000 0.658 432 V HN 0.341 nan 8.190 nan 0.000 0.452 433 D N -0.582 119.808 120.400 -0.016 0.000 2.117 433 D HA -0.242 4.393 4.640 -0.008 0.000 0.197 433 D C 1.933 178.229 176.300 -0.007 0.000 0.987 433 D CA 1.371 55.364 54.000 -0.012 0.000 0.829 433 D CB -0.194 40.600 40.800 -0.011 0.000 0.961 433 D HN 0.371 nan 8.370 nan 0.000 0.460 434 F N 0.655 120.564 119.950 -0.068 0.000 2.095 434 F HA -0.132 4.388 4.527 -0.013 0.000 0.298 434 F C 1.910 177.675 175.800 -0.058 0.000 1.104 434 F CA 1.344 59.304 58.000 -0.068 0.000 1.232 434 F CB -0.212 38.742 39.000 -0.076 0.000 0.987 434 F HN 0.005 nan 8.300 nan 0.000 0.475 435 L N -0.958 120.285 121.223 0.034 0.000 2.056 435 L HA -0.207 4.128 4.340 -0.008 0.000 0.207 435 L C 2.365 179.167 176.870 -0.113 0.000 1.078 435 L CA 0.916 55.740 54.840 -0.027 0.000 0.749 435 L CB -0.942 41.136 42.059 0.033 0.000 0.901 435 L HN 0.006 nan 8.230 nan 0.000 0.433 436 V N -0.409 119.446 119.914 -0.098 0.000 2.295 436 V HA -0.281 3.834 4.120 -0.008 0.000 0.246 436 V C 2.339 178.357 176.094 -0.127 0.000 1.049 436 V CA 1.681 63.922 62.300 -0.099 0.000 1.024 436 V CB -0.489 31.291 31.823 -0.072 0.000 0.648 436 V HN 0.507 nan 8.190 nan 0.000 0.447 437 Q N -0.254 119.443 119.800 -0.171 0.000 2.472 437 Q HA -0.014 4.321 4.340 -0.008 0.000 0.208 437 Q C 0.959 176.816 176.000 -0.238 0.000 0.958 437 Q CA 0.616 56.310 55.803 -0.182 0.000 0.932 437 Q CB -0.002 28.629 28.738 -0.178 0.000 1.007 437 Q HN 0.650 nan 8.270 nan 0.000 0.508 438 N N -0.325 118.186 118.700 -0.316 0.000 2.197 438 N HA 0.115 4.850 4.740 -0.008 0.000 0.228 438 N C -0.750 174.670 175.510 -0.151 0.000 1.212 438 N CA 0.101 52.980 53.050 -0.284 0.000 0.883 438 N CB 1.362 39.527 38.487 -0.537 0.000 1.107 438 N HN -0.107 nan 8.380 nan 0.000 0.519 439 S N -0.698 114.928 115.700 -0.124 0.000 2.475 439 S HA 0.420 4.885 4.470 -0.008 0.000 0.298 439 S C 1.324 175.882 174.600 -0.069 0.000 1.119 439 S CA -0.670 57.485 58.200 -0.075 0.000 1.085 439 S CB 2.016 65.177 63.200 -0.065 0.000 1.028 439 S HN 0.319 nan 8.310 nan 0.000 0.489 440 G N 1.606 110.373 108.800 -0.056 0.000 2.511 440 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.217 440 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.217 440 G C 0.386 175.263 174.900 -0.038 0.000 1.133 440 G CA 0.159 45.231 45.100 -0.048 0.000 0.792 440 G HN 0.564 nan 8.290 nan 0.000 0.539 441 N N -0.040 118.638 118.700 -0.037 0.000 2.540 441 N HA 0.302 5.037 4.740 -0.008 0.000 0.275 441 N C 0.496 175.978 175.510 -0.046 0.000 1.053 441 N CA -0.506 52.523 53.050 -0.034 0.000 0.876 441 N CB 1.319 39.793 38.487 -0.021 0.000 1.284 441 N HN -0.060 nan 8.380 nan 0.000 0.518 442 L N 1.194 122.383 121.223 -0.057 0.000 2.611 442 L HA 0.276 4.611 4.340 -0.008 0.000 0.229 442 L C 0.100 176.920 176.870 -0.084 0.000 1.137 442 L CA 0.201 54.992 54.840 -0.081 0.000 0.901 442 L CB 0.133 42.140 42.059 -0.085 0.000 1.098 442 L HN 0.356 nan 8.230 nan 0.000 0.456 443 D N -0.552 119.818 120.400 -0.050 0.000 2.363 443 D HA 0.045 4.680 4.640 -0.008 0.000 0.214 443 D C 0.577 176.882 176.300 0.008 0.000 1.093 443 D CA 0.088 54.072 54.000 -0.025 0.000 0.837 443 D CB 0.302 41.094 40.800 -0.013 0.000 0.948 443 D HN -0.019 nan 8.370 nan 0.000 0.507 444 K N 1.309 121.715 120.400 0.010 0.000 2.527 444 K HA 0.061 4.376 4.320 -0.008 0.000 0.278 444 K C 0.533 177.230 176.600 0.162 0.000 0.981 444 K CA 0.401 56.732 56.287 0.073 0.000 1.009 444 K CB 0.689 33.246 32.500 0.096 0.000 0.895 444 K HN 0.217 nan 8.250 nan 0.000 0.493 445 Q N 0.439 120.297 119.800 0.096 0.000 2.345 445 Q HA 0.243 4.578 4.340 -0.008 0.000 0.268 445 Q C 0.030 175.969 176.000 -0.103 0.000 1.054 445 Q CA -0.697 55.130 55.803 0.039 0.000 0.835 445 Q CB 1.834 30.579 28.738 0.011 0.000 1.339 445 Q HN 0.710 nan 8.270 nan 0.000 0.447 446 T N -2.087 112.322 114.554 -0.242 0.000 2.732 446 T HA 0.216 4.561 4.350 -0.008 0.000 0.287 446 T C 1.298 175.915 174.700 -0.139 0.000 0.993 446 T CA -0.141 61.786 62.100 -0.289 0.000 0.966 446 T CB 0.611 69.292 68.868 -0.312 0.000 1.047 446 T HN 0.742 nan 8.240 nan 0.000 0.527 447 G N -0.436 108.298 108.800 -0.110 0.000 2.501 447 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.220 447 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.220 447 G C 1.150 176.010 174.900 -0.066 0.000 1.114 447 G CA 0.200 45.257 45.100 -0.072 0.000 0.757 447 G HN 0.744 nan 8.290 nan 0.000 0.559 448 K N -0.301 120.055 120.400 -0.075 0.000 2.397 448 K HA 0.310 4.625 4.320 -0.008 0.000 0.202 448 K C 1.384 177.931 176.600 -0.088 0.000 1.022 448 K CA 0.262 56.509 56.287 -0.068 0.000 1.141 448 K CB 0.574 33.039 32.500 -0.058 0.000 0.857 448 K HN 0.225 nan 8.250 nan 0.000 0.514 449 G N 1.297 110.043 108.800 -0.091 0.000 2.148 449 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.254 449 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.254 449 G C -0.063 174.734 174.900 -0.172 0.000 0.981 449 G CA 0.143 45.184 45.100 -0.099 0.000 0.670 449 G HN 0.275 nan 8.290 nan 0.000 0.528 450 S N 0.994 116.595 115.700 -0.165 0.000 2.513 450 S HA 0.622 5.088 4.470 -0.008 0.000 0.276 450 S C 0.756 175.405 174.600 0.081 0.000 1.254 450 S CA 0.269 58.366 58.200 -0.171 0.000 1.053 450 S CB 1.460 64.689 63.200 0.048 0.000 0.958 450 S HN 1.034 nan 8.310 nan 0.000 0.491 451 T N -0.112 114.650 114.554 0.346 0.000 2.912 451 T HA 0.633 4.978 4.350 -0.008 0.000 0.280 451 T C 1.409 176.141 174.700 0.053 0.000 0.989 451 T CA -0.440 61.808 62.100 0.248 0.000 0.995 451 T CB 1.073 70.058 68.868 0.194 0.000 1.077 451 T HN 0.454 nan 8.240 nan 0.000 0.531 452 A N 0.436 123.101 122.820 -0.257 0.000 1.978 452 A HA 0.044 4.359 4.320 -0.008 0.000 0.220 452 A C 2.318 179.889 177.584 -0.021 0.000 1.170 452 A CA 1.260 53.139 52.037 -0.264 0.000 0.636 452 A CB -1.170 17.634 19.000 -0.326 0.000 0.810 452 A HN 0.837 nan 8.150 nan 0.000 0.448 453 L N -1.653 119.547 121.223 -0.039 0.000 2.046 453 L HA -0.237 4.098 4.340 -0.008 0.000 0.208 453 L C 2.559 179.437 176.870 0.014 0.000 1.077 453 L CA 1.792 56.598 54.840 -0.057 0.000 0.747 453 L CB -0.691 41.277 42.059 -0.152 0.000 0.896 453 L HN 0.510 nan 8.230 nan 0.000 0.432 454 H N -1.981 117.145 119.070 0.093 0.000 2.319 454 H HA -0.219 4.332 4.556 -0.009 0.000 0.299 454 H C 2.050 177.535 175.328 0.262 0.000 1.092 454 H CA 2.131 58.277 56.048 0.163 0.000 1.302 454 H CB -0.182 29.698 29.762 0.196 0.000 1.373 454 H HN 0.168 nan 8.280 nan 0.000 0.497 455 Y N 0.077 120.497 120.300 0.200 0.000 2.151 455 Y HA -0.289 4.256 4.550 -0.007 0.000 0.284 455 Y C 2.800 178.736 175.900 0.061 0.000 1.166 455 Y CA 0.717 58.892 58.100 0.124 0.000 1.163 455 Y CB -0.973 37.562 38.460 0.125 0.000 0.974 455 Y HN 0.307 nan 8.280 nan 0.000 0.511 456 C N -1.437 117.981 119.300 0.198 0.000 2.429 456 C HA -0.222 4.233 4.460 -0.008 0.000 0.277 456 C C 2.969 178.002 174.990 0.073 0.000 1.262 456 C CA 1.027 60.094 59.018 0.082 0.000 1.733 456 C CB -1.462 26.294 27.740 0.026 0.000 2.010 456 C HN 0.641 nan 8.230 nan 0.000 0.483 457 C N 0.218 119.583 119.300 0.108 0.000 2.440 457 C HA -0.034 4.421 4.460 -0.008 0.000 0.278 457 C C 2.576 177.708 174.990 0.236 0.000 1.295 457 C CA 0.641 59.752 59.018 0.155 0.000 1.738 457 C CB -1.497 26.309 27.740 0.111 0.000 1.987 457 C HN 0.604 nan 8.230 nan 0.000 0.492 458 L N 1.022 122.344 121.223 0.165 0.000 2.083 458 L HA -0.122 4.213 4.340 -0.008 0.000 0.209 458 L C 2.519 179.469 176.870 0.133 0.000 1.083 458 L CA 2.087 57.006 54.840 0.131 0.000 0.752 458 L CB -0.623 41.456 42.059 0.034 0.000 0.899 458 L HN 0.540 nan 8.230 nan 0.000 0.433 459 T N -5.663 108.912 114.554 0.036 0.000 3.092 459 T HA 0.099 4.444 4.350 -0.008 0.000 0.258 459 T C 0.485 175.089 174.700 -0.160 0.000 1.031 459 T CA -0.009 62.061 62.100 -0.049 0.000 0.925 459 T CB 0.029 68.848 68.868 -0.081 0.000 1.036 459 T HN 0.220 nan 8.240 nan 0.000 0.544 460 D N 1.737 122.001 120.400 -0.226 0.000 2.697 460 D HA -0.185 4.450 4.640 -0.008 0.000 0.238 460 D C -0.547 175.656 176.300 -0.163 0.000 1.152 460 D CA 0.298 54.077 54.000 -0.368 0.000 0.666 460 D CB -1.711 38.581 40.800 -0.846 0.000 1.037 460 D HN 0.485 nan 8.370 nan 0.000 0.423 461 N N -0.091 118.559 118.700 -0.083 0.000 3.083 461 N HA 0.434 5.169 4.740 -0.008 0.000 0.260 461 N C 1.045 176.518 175.510 -0.063 0.000 1.163 461 N CA 0.489 53.507 53.050 -0.054 0.000 1.060 461 N CB 0.359 38.830 38.487 -0.027 0.000 1.345 461 N HN 0.340 nan 8.380 nan 0.000 0.515 462 A N 2.071 124.834 122.820 -0.094 0.000 2.015 462 A HA -0.088 4.227 4.320 -0.008 0.000 0.219 462 A C 1.813 179.315 177.584 -0.137 0.000 1.163 462 A CA 1.052 52.970 52.037 -0.199 0.000 0.646 462 A CB 0.035 18.766 19.000 -0.448 0.000 0.806 462 A HN 0.473 nan 8.150 nan 0.000 0.448 463 E N -0.398 119.774 120.200 -0.047 0.000 2.072 463 E HA -0.122 4.223 4.350 -0.008 0.000 0.190 463 E C 2.149 178.749 176.600 -0.000 0.000 0.982 463 E CA 1.221 57.625 56.400 0.006 0.000 0.803 463 E CB -0.886 28.840 29.700 0.044 0.000 0.755 463 E HN 0.626 nan 8.360 nan 0.000 0.453 464 C N 0.899 120.191 119.300 -0.013 0.000 2.440 464 C HA -0.035 4.420 4.460 -0.008 0.000 0.278 464 C C 2.815 177.785 174.990 -0.033 0.000 1.295 464 C CA 0.175 59.183 59.018 -0.017 0.000 1.738 464 C CB -1.059 26.674 27.740 -0.012 0.000 1.987 464 C HN 0.350 nan 8.230 nan 0.000 0.492 465 L N 1.233 122.426 121.223 -0.051 0.000 2.042 465 L HA -0.180 4.155 4.340 -0.008 0.000 0.210 465 L C 2.501 179.320 176.870 -0.084 0.000 1.076 465 L CA 1.871 56.663 54.840 -0.081 0.000 0.749 465 L CB -0.475 41.523 42.059 -0.102 0.000 0.893 465 L HN 0.269 nan 8.230 nan 0.000 0.432 466 K N -0.698 119.687 120.400 -0.025 0.000 2.097 466 K HA -0.152 4.163 4.320 -0.008 0.000 0.206 466 K C 2.037 178.695 176.600 0.096 0.000 1.049 466 K CA 1.612 57.956 56.287 0.095 0.000 0.933 466 K CB -0.255 32.337 32.500 0.154 0.000 0.717 466 K HN 0.373 nan 8.250 nan 0.000 0.442 467 L N 0.733 121.978 121.223 0.037 0.000 2.046 467 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 467 L C 2.341 179.203 176.870 -0.013 0.000 1.077 467 L CA 1.095 55.949 54.840 0.023 0.000 0.747 467 L CB -0.496 41.562 42.059 -0.002 0.000 0.896 467 L HN 0.186 nan 8.230 nan 0.000 0.432 468 L N -0.455 120.735 121.223 -0.055 0.000 2.046 468 L HA -0.232 4.103 4.340 -0.008 0.000 0.208 468 L C 2.531 179.325 176.870 -0.128 0.000 1.077 468 L CA 1.202 55.988 54.840 -0.091 0.000 0.747 468 L CB -0.410 41.585 42.059 -0.107 0.000 0.896 468 L HN 0.258 nan 8.230 nan 0.000 0.432 469 L N -0.751 120.344 121.223 -0.213 0.000 2.093 469 L HA -0.192 4.143 4.340 -0.008 0.000 0.208 469 L C 2.814 179.582 176.870 -0.170 0.000 1.085 469 L CA 1.001 55.602 54.840 -0.397 0.000 0.755 469 L CB -0.549 40.901 42.059 -1.014 0.000 0.904 469 L HN 0.255 nan 8.230 nan 0.000 0.435 470 R N 0.635 121.177 120.500 0.071 0.000 2.105 470 R HA -0.155 4.180 4.340 -0.008 0.000 0.239 470 R C 1.923 178.261 176.300 0.063 0.000 1.135 470 R CA 1.567 57.787 56.100 0.200 0.000 0.967 470 R CB -0.392 30.010 30.300 0.170 0.000 0.861 470 R HN 0.396 nan 8.270 nan 0.000 0.442 471 G N -0.457 108.343 108.800 0.001 0.000 3.026 471 G HA2 -0.071 3.884 3.960 -0.008 0.000 0.208 471 G HA3 -0.071 3.884 3.960 -0.008 0.000 0.208 471 G C -0.015 174.862 174.900 -0.038 0.000 1.169 471 G CA 0.090 45.176 45.100 -0.023 0.000 0.788 471 G HN 0.171 nan 8.290 nan 0.000 0.533 472 K N -1.741 118.630 120.400 -0.049 0.000 3.125 472 K HA -0.158 4.157 4.320 -0.008 0.000 0.268 472 K C 0.798 177.353 176.600 -0.075 0.000 1.078 472 K CA 0.348 56.599 56.287 -0.061 0.000 0.775 472 K CB -2.630 29.853 32.500 -0.029 0.000 1.253 472 K HN 1.389 nan 8.250 nan 0.000 0.486 473 A N 0.977 123.739 122.820 -0.097 0.000 2.483 473 A HA 0.502 4.817 4.320 -0.008 0.000 0.238 473 A C 0.893 178.420 177.584 -0.095 0.000 1.070 473 A CA 0.474 52.455 52.037 -0.093 0.000 0.770 473 A CB 0.239 19.173 19.000 -0.109 0.000 1.008 473 A HN 1.328 nan 8.150 nan 0.000 0.497 474 S N 1.836 117.492 115.700 -0.073 0.000 2.481 474 S HA 0.283 4.748 4.470 -0.008 0.000 0.276 474 S C 0.837 175.386 174.600 -0.085 0.000 1.247 474 S CA 0.030 58.190 58.200 -0.066 0.000 1.053 474 S CB 0.150 63.326 63.200 -0.040 0.000 0.925 474 S HN 0.988 nan 8.310 nan 0.000 0.491 475 I N -0.121 120.392 120.570 -0.097 0.000 3.251 475 I HA 0.039 4.204 4.170 -0.008 0.000 0.277 475 I C 1.792 177.853 176.117 -0.092 0.000 1.268 475 I CA 0.431 61.662 61.300 -0.116 0.000 1.449 475 I CB -0.269 37.660 38.000 -0.118 0.000 1.083 475 I HN 0.684 nan 8.210 nan 0.000 0.464 476 E N 2.381 122.547 120.200 -0.056 0.000 2.479 476 E HA 0.126 4.471 4.350 -0.008 0.000 0.193 476 E C 0.742 177.341 176.600 -0.001 0.000 1.049 476 E CA -0.174 56.209 56.400 -0.029 0.000 0.870 476 E CB -0.433 29.256 29.700 -0.017 0.000 0.944 476 E HN 0.566 nan 8.360 nan 0.000 0.492 477 I N 2.216 122.789 120.570 0.006 0.000 2.533 477 I HA 0.141 4.306 4.170 -0.008 0.000 0.284 477 I C 0.468 176.680 176.117 0.158 0.000 1.109 477 I CA -0.214 61.127 61.300 0.068 0.000 1.412 477 I CB 0.900 38.950 38.000 0.082 0.000 1.396 477 I HN 0.040 nan 8.210 nan 0.000 0.543 478 A N 6.001 128.913 122.820 0.152 0.000 2.306 478 A HA 0.542 4.857 4.320 -0.008 0.000 0.330 478 A C -0.175 177.480 177.584 0.119 0.000 1.146 478 A CA -0.799 51.358 52.037 0.200 0.000 0.827 478 A CB 0.694 19.755 19.000 0.101 0.000 1.178 478 A HN 0.808 nan 8.150 nan 0.000 0.490 479 N N 0.033 118.735 118.700 0.003 0.000 2.364 479 N HA 0.090 4.825 4.740 -0.008 0.000 0.264 479 N C 0.675 176.144 175.510 -0.068 0.000 1.263 479 N CA 0.087 53.020 53.050 -0.194 0.000 0.959 479 N CB 0.022 38.267 38.487 -0.404 0.000 1.204 479 N HN 0.765 nan 8.380 nan 0.000 0.550 480 E N -2.417 117.740 120.200 -0.072 0.000 2.267 480 E HA -0.214 4.131 4.350 -0.008 0.000 0.197 480 E C 1.275 177.861 176.600 -0.023 0.000 0.998 480 E CA 1.718 58.095 56.400 -0.039 0.000 0.830 480 E CB -0.583 29.092 29.700 -0.041 0.000 0.751 480 E HN 0.709 nan 8.360 nan 0.000 0.491 481 S N 0.382 116.068 115.700 -0.023 0.000 2.593 481 S HA 0.396 4.861 4.470 -0.008 0.000 0.217 481 S C 1.612 176.216 174.600 0.007 0.000 0.966 481 S CA 0.307 58.502 58.200 -0.007 0.000 0.914 481 S CB -0.095 63.103 63.200 -0.005 0.000 0.776 481 S HN 0.551 nan 8.310 nan 0.000 0.523 482 G N 0.330 109.138 108.800 0.013 0.000 2.176 482 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.253 482 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.253 482 G C -0.154 174.777 174.900 0.052 0.000 0.979 482 G CA 0.191 45.308 45.100 0.028 0.000 0.641 482 G HN 0.586 nan 8.290 nan 0.000 0.530 483 E N 1.111 121.355 120.200 0.074 0.000 2.277 483 E HA 0.526 4.871 4.350 -0.008 0.000 0.274 483 E C 0.836 177.575 176.600 0.231 0.000 1.022 483 E CA 0.183 56.653 56.400 0.117 0.000 0.853 483 E CB 1.026 30.796 29.700 0.117 0.000 1.086 483 E HN 0.394 nan 8.360 nan 0.000 0.397 484 T N -1.070 113.571 114.554 0.144 0.000 2.936 484 T HA 0.285 4.630 4.350 -0.008 0.000 0.282 484 T C -1.950 172.720 174.700 -0.050 0.000 1.003 484 T CA -1.916 60.223 62.100 0.065 0.000 1.005 484 T CB 1.397 70.263 68.868 -0.004 0.000 1.097 484 T HN 0.124 nan 8.240 nan 0.000 0.532 485 P HA -0.057 nan 4.420 nan 0.000 0.217 485 P C 1.745 179.002 177.300 -0.071 0.000 1.150 485 P CA 0.405 63.368 63.100 -0.229 0.000 0.832 485 P CB -0.082 31.431 31.700 -0.310 0.000 0.787 486 L N 0.652 121.836 121.223 -0.065 0.000 2.083 486 L HA -0.139 4.196 4.340 -0.008 0.000 0.209 486 L C 1.655 178.522 176.870 -0.005 0.000 1.083 486 L CA 2.080 56.904 54.840 -0.027 0.000 0.752 486 L CB -1.559 40.483 42.059 -0.027 0.000 0.899 486 L HN -0.184 nan 8.230 nan 0.000 0.433 487 D N -0.135 120.267 120.400 0.004 0.000 2.104 487 D HA -0.206 4.429 4.640 -0.008 0.000 0.194 487 D C 2.337 178.647 176.300 0.016 0.000 0.994 487 D CA 2.002 56.012 54.000 0.016 0.000 0.830 487 D CB -0.162 40.659 40.800 0.034 0.000 0.959 487 D HN 0.449 nan 8.370 nan 0.000 0.452 488 I N 1.164 121.756 120.570 0.037 0.000 2.226 488 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 488 I C 2.516 178.623 176.117 -0.017 0.000 1.100 488 I CA 1.014 62.333 61.300 0.032 0.000 1.374 488 I CB -0.268 37.789 38.000 0.095 0.000 1.057 488 I HN -0.076 nan 8.210 nan 0.000 0.413 489 A N 1.200 124.025 122.820 0.008 0.000 1.883 489 A HA -0.290 4.025 4.320 -0.008 0.000 0.217 489 A C 2.635 180.200 177.584 -0.031 0.000 1.186 489 A CA 2.813 54.858 52.037 0.014 0.000 0.624 489 A CB -0.993 18.039 19.000 0.054 0.000 0.822 489 A HN 0.389 nan 8.150 nan 0.000 0.444 490 K N 0.152 120.542 120.400 -0.016 0.000 2.002 490 K HA -0.159 4.156 4.320 -0.008 0.000 0.209 490 K C 2.227 178.800 176.600 -0.044 0.000 1.048 490 K CA 1.957 58.234 56.287 -0.016 0.000 0.930 490 K CB -0.864 31.633 32.500 -0.005 0.000 0.714 490 K HN 0.649 nan 8.250 nan 0.000 0.438 491 R N 0.104 120.574 120.500 -0.051 0.000 2.096 491 R HA -0.058 4.277 4.340 -0.008 0.000 0.240 491 R C 2.179 178.413 176.300 -0.111 0.000 1.139 491 R CA 1.982 58.046 56.100 -0.061 0.000 0.952 491 R CB -0.482 29.793 30.300 -0.043 0.000 0.854 491 R HN 0.450 nan 8.270 nan 0.000 0.436 492 L N 0.495 121.588 121.223 -0.218 0.000 2.599 492 L HA 0.139 4.474 4.340 -0.008 0.000 0.230 492 L C 1.187 177.854 176.870 -0.339 0.000 1.141 492 L CA 0.724 55.339 54.840 -0.375 0.000 0.877 492 L CB -0.159 41.431 42.059 -0.783 0.000 1.009 492 L HN 0.434 nan 8.230 nan 0.000 0.447 493 K N 0.026 120.321 120.400 -0.175 0.000 3.129 493 K HA -0.246 4.069 4.320 -0.008 0.000 0.273 493 K C 0.036 176.680 176.600 0.074 0.000 1.123 493 K CA 1.497 57.761 56.287 -0.037 0.000 0.800 493 K CB -3.380 29.119 32.500 -0.002 0.000 1.238 493 K HN 0.706 nan 8.250 nan 0.000 0.492 494 H N -0.066 119.024 119.070 0.033 0.000 3.118 494 H HA 0.396 4.947 4.556 -0.008 0.000 0.266 494 H C 2.077 177.441 175.328 0.061 0.000 1.465 494 H CA -0.015 56.060 56.048 0.045 0.000 1.460 494 H CB 0.797 30.581 29.762 0.038 0.000 1.661 494 H HN 0.774 nan 8.280 nan 0.000 0.516 495 E N 1.766 122.074 120.200 0.180 0.000 2.065 495 E HA -0.295 4.050 4.350 -0.008 0.000 0.201 495 E C 1.781 178.488 176.600 0.178 0.000 1.016 495 E CA 1.909 58.389 56.400 0.134 0.000 0.818 495 E CB -0.584 29.171 29.700 0.091 0.000 0.749 495 E HN 0.698 nan 8.360 nan 0.000 0.453 496 H N -0.053 119.055 119.070 0.064 0.000 2.289 496 H HA -0.097 4.454 4.556 -0.008 0.000 0.296 496 H C 2.318 177.682 175.328 0.060 0.000 1.091 496 H CA 1.644 57.725 56.048 0.055 0.000 1.274 496 H CB -1.009 28.777 29.762 0.041 0.000 1.364 496 H HN 0.532 nan 8.280 nan 0.000 0.490 497 C N 0.529 119.909 119.300 0.133 0.000 2.425 497 C HA -0.097 4.358 4.460 -0.008 0.000 0.277 497 C C 2.773 177.798 174.990 0.058 0.000 1.280 497 C CA 1.174 60.214 59.018 0.037 0.000 1.744 497 C CB -0.716 27.060 27.740 0.060 0.000 1.989 497 C HN 0.704 nan 8.230 nan 0.000 0.491 498 E N 1.174 121.431 120.200 0.094 0.000 2.031 498 E HA -0.187 4.158 4.350 -0.008 0.000 0.193 498 E C 2.387 179.029 176.600 0.071 0.000 0.994 498 E CA 1.800 58.241 56.400 0.067 0.000 0.800 498 E CB -0.132 29.609 29.700 0.068 0.000 0.752 498 E HN 0.662 nan 8.360 nan 0.000 0.447 499 E N 1.223 121.488 120.200 0.109 0.000 2.097 499 E HA -0.208 4.137 4.350 -0.008 0.000 0.196 499 E C 2.030 178.704 176.600 0.124 0.000 1.000 499 E CA 1.663 58.135 56.400 0.119 0.000 0.804 499 E CB -1.019 28.774 29.700 0.155 0.000 0.740 499 E HN 0.362 nan 8.360 nan 0.000 0.454 500 L N -0.605 120.696 121.223 0.130 0.000 2.017 500 L HA -0.095 4.240 4.340 -0.008 0.000 0.208 500 L C 3.000 179.885 176.870 0.025 0.000 1.073 500 L CA 1.310 56.220 54.840 0.118 0.000 0.745 500 L CB -0.442 41.643 42.059 0.043 0.000 0.894 500 L HN 0.273 nan 8.230 nan 0.000 0.432 501 L N -0.775 120.434 121.223 -0.024 0.000 2.083 501 L HA -0.177 4.158 4.340 -0.008 0.000 0.209 501 L C 2.602 179.457 176.870 -0.025 0.000 1.083 501 L CA 1.326 56.127 54.840 -0.065 0.000 0.752 501 L CB -0.782 41.241 42.059 -0.061 0.000 0.899 501 L HN 0.270 nan 8.230 nan 0.000 0.433 502 T N -1.130 113.432 114.554 0.014 0.000 2.821 502 T HA -0.192 4.153 4.350 -0.008 0.000 0.267 502 T C 1.881 176.606 174.700 0.041 0.000 1.046 502 T CA 1.094 63.209 62.100 0.025 0.000 1.139 502 T CB -0.097 68.792 68.868 0.036 0.000 0.871 502 T HN 0.383 nan 8.240 nan 0.000 0.454 503 Q N 0.725 120.571 119.800 0.076 0.000 2.020 503 Q HA -0.031 4.304 4.340 -0.008 0.000 0.202 503 Q C 2.803 178.869 176.000 0.110 0.000 0.982 503 Q CA 1.504 57.377 55.803 0.117 0.000 0.838 503 Q CB -0.353 28.514 28.738 0.214 0.000 0.899 503 Q HN 0.549 nan 8.270 nan 0.000 0.423 504 A N 1.124 123.988 122.820 0.073 0.000 1.883 504 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 504 A C 2.070 179.651 177.584 -0.004 0.000 1.186 504 A CA 1.088 53.126 52.037 0.002 0.000 0.624 504 A CB -0.905 17.979 19.000 -0.195 0.000 0.822 504 A HN 0.393 nan 8.150 nan 0.000 0.444 505 L N 0.568 121.782 121.223 -0.016 0.000 2.043 505 L HA -0.196 4.139 4.340 -0.008 0.000 0.212 505 L C 2.426 179.299 176.870 0.005 0.000 1.075 505 L CA 2.034 56.867 54.840 -0.012 0.000 0.752 505 L CB -0.292 41.761 42.059 -0.011 0.000 0.891 505 L HN 0.608 nan 8.230 nan 0.000 0.432 506 S N -1.035 114.677 115.700 0.019 0.000 2.710 506 S HA 0.140 4.605 4.470 -0.008 0.000 0.224 506 S C 1.290 175.907 174.600 0.029 0.000 0.948 506 S CA 0.226 58.440 58.200 0.023 0.000 0.949 506 S CB -0.027 63.189 63.200 0.027 0.000 0.778 506 S HN 0.612 nan 8.310 nan 0.000 0.498 507 G N 0.509 109.329 108.800 0.033 0.000 2.258 507 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.274 507 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.274 507 G C 0.478 175.411 174.900 0.055 0.000 1.021 507 G CA 0.235 45.359 45.100 0.041 0.000 0.798 507 G HN 1.226 nan 8.290 nan 0.000 0.507 508 R N -1.177 119.369 120.500 0.076 0.000 2.748 508 R HA 0.684 5.019 4.340 -0.008 0.000 0.395 508 R C 0.208 176.571 176.300 0.106 0.000 1.128 508 R CA 0.109 56.248 56.100 0.065 0.000 1.042 508 R CB -0.064 30.262 30.300 0.043 0.000 1.392 508 R HN 0.821 nan 8.270 nan 0.000 0.582 509 F N 2.008 121.944 119.950 -0.023 0.000 2.418 509 F HA 0.333 4.855 4.527 -0.009 0.000 0.341 509 F C 0.149 175.925 175.800 -0.041 0.000 1.120 509 F CA -1.231 56.754 58.000 -0.026 0.000 1.232 509 F CB 0.850 39.834 39.000 -0.028 0.000 1.175 509 F HN 0.308 nan 8.300 nan 0.000 0.569 510 N N 3.302 121.341 118.700 -1.101 0.000 2.353 510 N HA -0.081 4.654 4.740 -0.008 0.000 0.248 510 N C 0.576 175.696 175.510 -0.649 0.000 1.240 510 N CA 0.375 52.922 53.050 -0.838 0.000 0.862 510 N CB 0.872 38.847 38.487 -0.853 0.000 1.086 510 N HN 0.645 nan 8.380 nan 0.000 0.453 511 S N 1.101 116.534 115.700 -0.446 0.000 2.294 511 S HA -0.018 4.447 4.470 -0.008 0.000 0.203 511 S C 0.235 174.613 174.600 -0.370 0.000 1.022 511 S CA 0.518 58.471 58.200 -0.412 0.000 0.955 511 S CB -0.208 62.654 63.200 -0.564 0.000 0.943 511 S HN 0.570 nan 8.310 nan 0.000 0.472 512 H N 1.975 120.897 119.070 -0.247 0.000 3.067 512 H HA 0.328 4.879 4.556 -0.009 0.000 0.265 512 H C -0.664 174.361 175.328 -0.505 0.000 1.234 512 H CA -0.479 55.379 56.048 -0.317 0.000 1.452 512 H CB -0.734 28.853 29.762 -0.291 0.000 1.527 512 H HN 0.016 nan 8.280 nan 0.000 0.486 513 V N 6.039 125.799 119.914 -0.256 0.000 2.455 513 V HA 0.023 4.138 4.120 -0.008 0.000 0.273 513 V C 0.632 176.616 176.094 -0.183 0.000 1.045 513 V CA -0.240 61.926 62.300 -0.224 0.000 0.976 513 V CB 0.099 31.891 31.823 -0.052 0.000 0.993 513 V HN 0.683 nan 8.190 nan 0.000 0.475 514 H N 3.398 122.513 119.070 0.075 0.000 2.499 514 H HA 0.739 5.290 4.556 -0.008 0.000 0.340 514 H C -0.175 175.242 175.328 0.149 0.000 1.148 514 H CA -0.473 55.646 56.048 0.119 0.000 1.215 514 H CB 2.100 31.923 29.762 0.101 0.000 1.529 514 H HN 0.578 nan 8.280 nan 0.000 0.510 515 V N -0.254 119.864 119.914 0.339 0.000 3.007 515 V HA 0.401 4.516 4.120 -0.008 0.000 0.311 515 V C -0.081 176.184 176.094 0.285 0.000 1.120 515 V CA -1.216 61.236 62.300 0.252 0.000 0.980 515 V CB 2.373 34.299 31.823 0.171 0.000 1.033 515 V HN 0.612 nan 8.190 nan 0.000 0.429 516 E N 2.340 122.665 120.200 0.208 0.000 2.166 516 E HA 0.457 4.802 4.350 -0.008 0.000 0.279 516 E C -1.450 175.234 176.600 0.140 0.000 1.095 516 E CA 0.234 56.741 56.400 0.177 0.000 0.888 516 E CB 0.421 30.195 29.700 0.124 0.000 1.041 516 E HN 0.777 nan 8.360 nan 0.000 0.414 517 Y N 1.981 122.196 120.300 -0.140 0.000 2.588 517 Y HA 0.283 4.828 4.550 -0.008 0.000 0.343 517 Y C -0.819 174.772 175.900 -0.515 0.000 1.065 517 Y CA -1.188 56.641 58.100 -0.452 0.000 1.038 517 Y CB 1.679 39.608 38.460 -0.887 0.000 1.297 517 Y HN 0.516 nan 8.280 nan 0.000 0.467 518 E N 3.793 123.295 120.200 -1.163 0.000 1.802 518 E HA 0.046 4.391 4.350 -0.008 0.000 0.265 518 E C -0.385 175.788 176.600 -0.710 0.000 1.168 518 E CA 0.018 55.975 56.400 -0.739 0.000 1.033 518 E CB -0.004 29.338 29.700 -0.597 0.000 1.095 518 E HN 0.816 nan 8.360 nan 0.000 0.436 519 W N 2.309 123.541 121.300 -0.114 0.000 2.425 519 W HA -0.019 4.636 4.660 -0.009 0.000 0.277 519 W C 0.800 177.311 176.519 -0.014 0.000 1.231 519 W CA -0.120 57.251 57.345 0.044 0.000 1.248 519 W CB 0.162 29.677 29.460 0.092 0.000 1.117 519 W HN 0.448 nan 8.180 nan 0.000 0.568 520 R N -0.089 120.487 120.500 0.126 0.000 3.336 520 R HA -0.200 4.135 4.340 -0.008 0.000 0.260 520 R C -0.814 175.546 176.300 0.100 0.000 1.032 520 R CA 0.385 56.525 56.100 0.067 0.000 0.693 520 R CB -2.509 27.800 30.300 0.015 0.000 1.134 520 R HN 0.229 nan 8.270 nan 0.000 0.433 521 L N 2.151 123.450 121.223 0.126 0.000 2.494 521 L HA 0.381 4.716 4.340 -0.008 0.000 0.251 521 L C 0.521 177.421 176.870 0.049 0.000 1.119 521 L CA -0.420 54.469 54.840 0.083 0.000 1.026 521 L CB 0.175 42.279 42.059 0.076 0.000 1.370 521 L HN 0.184 nan 8.230 nan 0.000 0.426 522 L N 0.000 121.245 121.223 0.036 0.000 2.949 522 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 522 L CA 0.000 54.853 54.840 0.022 0.000 0.813 522 L CB 0.000 42.071 42.059 0.019 0.000 0.961 522 L HN 0.000 nan 8.230 nan 0.000 0.502