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 1d8h_1_A DATA FIRST_RESID 239 DATA SEQUENCE HMYRNVPIWA QKWKPTIKAL QSINVKDLKI DPSFLNIIPD DDLTKSVQDW DATA SEQUENCE VYATIYSIAP ELRSFIELEM KFGVIIDAKG PDRVNPPVSS QCVFTELDAH DATA SEQUENCE LTPNIDASLF KELSKYIRGI SEVTENTGKF SIIESQTRDS VYRVGXXXXX DATA SEQUENCE PRFLRMSTDI KTGRVGQFIE KRHVAQLLLY SPKDSYDVKI SLNLELPVPD DATA SEQUENCE NDPPEKYKSQ SPISERTKDR VSYIHNDSCT RIDITKVENH XXXXXXXXSE DATA SEQUENCE TTHEVELEIN TPALLNAFDN ITNDSKEYAS LIRTFLNNGT IIRRKLSSLS DATA SEQUENCE Y 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 239 H HA 0.000 nan 4.556 nan 0.000 0.296 239 H C 0.000 175.324 175.328 -0.006 0.000 0.993 239 H CA 0.000 55.873 56.048 -0.291 0.000 1.023 239 H CB 0.000 29.306 29.762 -0.760 0.000 1.292 240 M N 0.732 119.995 119.600 -0.562 0.000 2.394 240 M HA 0.130 4.610 4.480 0.000 0.000 0.266 240 M C 0.581 176.638 176.300 -0.404 0.000 1.098 240 M CA 1.304 56.331 55.300 -0.455 0.000 1.149 240 M CB 0.077 32.236 32.600 -0.736 0.000 1.369 240 M HN 0.154 nan 8.290 nan 0.000 0.450 241 Y N 0.268 120.548 120.300 -0.032 0.000 2.481 241 Y HA 0.333 4.883 4.550 0.000 0.000 0.258 241 Y C 0.589 176.513 175.900 0.041 0.000 1.103 241 Y CA -0.458 57.644 58.100 0.003 0.000 1.287 241 Y CB 0.363 38.813 38.460 -0.017 0.000 1.108 241 Y HN 0.011 nan 8.280 nan 0.000 0.529 242 R N 1.417 122.048 120.500 0.218 0.000 2.828 242 R HA 0.394 4.734 4.340 0.000 0.000 0.264 242 R C -0.846 175.549 176.300 0.160 0.000 1.022 242 R CA -0.834 55.369 56.100 0.171 0.000 1.021 242 R CB 1.286 31.702 30.300 0.194 0.000 1.163 242 R HN 0.282 nan 8.270 nan 0.000 0.494 243 N N -1.303 117.389 118.700 -0.014 0.000 2.296 243 N HA 0.439 5.179 4.740 0.000 0.000 0.294 243 N C -1.354 173.947 175.510 -0.348 0.000 1.033 243 N CA -0.876 52.067 53.050 -0.178 0.000 0.839 243 N CB 2.527 40.937 38.487 -0.128 0.000 1.395 243 N HN 0.281 nan 8.380 nan 0.000 0.479 244 V N 1.574 121.103 119.914 -0.642 0.000 2.525 244 V HA 0.588 4.708 4.120 0.000 0.000 0.299 244 V C -2.780 172.961 176.094 -0.588 0.000 1.034 244 V CA -2.093 59.829 62.300 -0.630 0.000 0.863 244 V CB 1.701 33.167 31.823 -0.594 0.000 0.999 244 V HN 0.662 nan 8.190 nan 0.000 0.423 245 P HA 0.265 nan 4.420 nan 0.000 0.267 245 P C 1.105 178.035 177.300 -0.616 0.000 1.200 245 P CA 0.252 62.998 63.100 -0.591 0.000 0.772 245 P CB 0.727 31.852 31.700 -0.959 0.000 0.855 246 I N 2.410 122.772 120.570 -0.346 0.000 2.145 246 I HA -0.254 3.916 4.170 0.000 0.000 0.244 246 I C 2.033 178.085 176.117 -0.109 0.000 1.075 246 I CA 1.595 62.798 61.300 -0.161 0.000 1.332 246 I CB -0.674 37.320 38.000 -0.011 0.000 1.033 246 I HN 0.604 nan 8.210 nan 0.000 0.410 247 W N 0.709 122.026 121.300 0.028 0.000 2.632 247 W HA 0.090 4.750 4.660 0.000 0.000 0.248 247 W C 1.563 178.104 176.519 0.037 0.000 1.259 247 W CA 0.669 58.037 57.345 0.038 0.000 1.288 247 W CB -0.705 28.773 29.460 0.030 0.000 1.136 247 W HN 0.168 nan 8.180 nan 0.000 0.640 248 A N 0.436 122.964 122.820 -0.487 0.000 2.431 248 A HA 0.141 4.462 4.320 0.000 0.000 0.239 248 A C 0.900 178.374 177.584 -0.183 0.000 1.230 248 A CA -0.340 51.462 52.037 -0.391 0.000 0.928 248 A CB -0.210 18.271 19.000 -0.864 0.000 1.006 248 A HN 0.280 nan 8.150 nan 0.000 0.520 249 Q N 0.119 119.844 119.800 -0.125 0.000 2.327 249 Q HA 0.337 4.677 4.340 0.000 0.000 0.254 249 Q C 0.111 176.204 176.000 0.155 0.000 0.952 249 Q CA 0.257 56.089 55.803 0.047 0.000 0.884 249 Q CB 0.944 29.778 28.738 0.159 0.000 1.224 249 Q HN 0.349 nan 8.270 nan 0.000 0.422 250 K N 0.748 121.288 120.400 0.235 0.000 2.556 250 K HA 0.097 4.417 4.320 0.000 0.000 0.201 250 K C -0.257 176.607 176.600 0.441 0.000 1.423 250 K CA -0.156 56.284 56.287 0.255 0.000 1.010 250 K CB 0.688 33.280 32.500 0.154 0.000 1.409 250 K HN 0.583 nan 8.250 nan 0.000 0.538 251 W N 3.119 124.496 121.300 0.129 0.000 2.315 251 W HA 0.184 4.845 4.660 0.000 0.000 0.316 251 W C -0.200 176.334 176.519 0.026 0.000 1.211 251 W CA -0.465 56.911 57.345 0.051 0.000 1.201 251 W CB 0.996 30.450 29.460 -0.010 0.000 1.184 251 W HN -0.200 nan 8.180 nan 0.000 0.544 252 K N 7.444 127.718 120.400 -0.210 0.000 2.530 252 K HA 0.319 4.639 4.320 0.000 0.000 0.230 252 K C -2.513 173.082 176.600 -1.676 0.000 1.002 252 K CA -1.849 53.965 56.287 -0.788 0.000 1.014 252 K CB 0.881 33.089 32.500 -0.487 0.000 1.286 252 K HN -0.000 nan 8.250 nan 0.000 0.480 253 P HA -0.014 nan 4.420 nan 0.000 0.269 253 P C -0.640 176.110 177.300 -0.916 0.000 1.209 253 P CA -0.215 62.105 63.100 -1.299 0.000 0.776 253 P CB 0.561 31.821 31.700 -0.733 0.000 0.876 254 T N 0.099 114.271 114.554 -0.637 0.000 2.834 254 T HA 0.384 4.735 4.350 0.000 0.000 0.298 254 T C 0.333 174.862 174.700 -0.285 0.000 0.966 254 T CA -0.471 61.387 62.100 -0.404 0.000 1.141 254 T CB -0.412 68.302 68.868 -0.257 0.000 0.905 254 T HN 0.179 nan 8.240 nan 0.000 0.535 255 I N 3.505 123.940 120.570 -0.225 0.000 2.306 255 I HA 0.247 4.417 4.170 0.000 0.000 0.288 255 I C 0.711 176.782 176.117 -0.077 0.000 1.036 255 I CA -1.086 60.141 61.300 -0.123 0.000 1.221 255 I CB 0.770 38.739 38.000 -0.052 0.000 1.385 255 I HN 0.392 nan 8.210 nan 0.000 0.472 256 K N 4.412 124.774 120.400 -0.063 0.000 2.485 256 K HA 0.277 4.597 4.320 0.000 0.000 0.277 256 K C 0.097 176.676 176.600 -0.034 0.000 0.990 256 K CA -0.037 56.222 56.287 -0.047 0.000 0.994 256 K CB 0.995 33.473 32.500 -0.037 0.000 0.906 256 K HN 0.690 nan 8.250 nan 0.000 0.488 257 A N 3.424 126.221 122.820 -0.038 0.000 2.351 257 A HA 0.321 4.641 4.320 0.000 0.000 0.257 257 A C -0.190 177.377 177.584 -0.030 0.000 1.087 257 A CA -0.574 51.443 52.037 -0.034 0.000 0.798 257 A CB 0.128 19.102 19.000 -0.044 0.000 1.033 257 A HN 0.561 nan 8.150 nan 0.000 0.488 258 L N 0.956 122.164 121.223 -0.026 0.000 2.485 258 L HA 0.209 4.549 4.340 0.000 0.000 0.275 258 L C 0.771 177.625 176.870 -0.027 0.000 1.207 258 L CA 0.384 55.211 54.840 -0.022 0.000 0.855 258 L CB 0.112 42.160 42.059 -0.018 0.000 1.114 258 L HN 0.846 nan 8.230 nan 0.000 0.485 259 Q N 1.404 121.190 119.800 -0.022 0.000 2.227 259 Q HA 0.293 4.633 4.340 0.000 0.000 0.245 259 Q C -0.579 175.409 176.000 -0.019 0.000 0.926 259 Q CA -0.279 55.511 55.803 -0.022 0.000 0.895 259 Q CB 1.358 30.086 28.738 -0.017 0.000 1.230 259 Q HN 0.609 nan 8.270 nan 0.000 0.450 260 S N 4.455 120.144 115.700 -0.020 0.000 2.670 260 S HA 0.197 4.667 4.470 0.000 0.000 0.328 260 S C 0.413 175.007 174.600 -0.010 0.000 1.179 260 S CA -0.318 57.873 58.200 -0.015 0.000 1.194 260 S CB -1.172 62.020 63.200 -0.014 0.000 1.359 260 S HN 0.545 nan 8.310 nan 0.000 0.555 261 I N 1.578 122.143 120.570 -0.009 0.000 3.363 261 I HA 0.137 4.307 4.170 0.000 0.000 0.234 261 I C 1.876 177.991 176.117 -0.004 0.000 1.263 261 I CA -0.235 61.062 61.300 -0.006 0.000 0.921 261 I CB -0.253 37.744 38.000 -0.005 0.000 1.614 261 I HN 0.541 nan 8.210 nan 0.000 0.879 262 N N 0.883 119.582 118.700 -0.003 0.000 2.601 262 N HA 0.324 5.064 4.740 0.000 0.000 0.201 262 N C 0.149 175.658 175.510 -0.002 0.000 1.355 262 N CA 0.731 53.780 53.050 -0.002 0.000 0.880 262 N CB -1.314 37.172 38.487 -0.001 0.000 1.071 262 N HN 0.556 nan 8.380 nan 0.000 0.454 263 V N 0.323 120.236 119.914 -0.002 0.000 2.353 263 V HA 0.456 4.576 4.120 0.000 0.000 0.264 263 V C 0.893 176.986 176.094 -0.002 0.000 1.049 263 V CA -1.027 61.272 62.300 -0.002 0.000 0.896 263 V CB 0.350 32.171 31.823 -0.003 0.000 1.025 263 V HN 0.633 nan 8.190 nan 0.000 0.475 264 K N 5.561 125.960 120.400 -0.001 0.000 4.771 264 K HA -0.149 4.171 4.320 0.000 0.000 0.393 264 K C -0.303 176.297 176.600 -0.000 0.000 0.791 264 K CA 0.909 57.195 56.287 -0.001 0.000 0.923 264 K CB -0.331 32.168 32.500 -0.001 0.000 1.987 264 K HN 0.927 nan 8.250 nan 0.000 0.311 265 D N 4.780 125.181 120.400 0.000 0.000 3.941 265 D HA -0.143 4.497 4.640 0.000 0.000 0.225 265 D C 0.898 177.199 176.300 0.001 0.000 1.298 265 D CA 0.758 54.758 54.000 0.001 0.000 0.835 265 D CB 0.003 40.804 40.800 0.002 0.000 1.205 265 D HN 0.333 nan 8.370 nan 0.000 0.644 266 L N 2.217 123.441 121.223 0.001 0.000 2.529 266 L HA -0.091 4.249 4.340 0.000 0.000 0.287 266 L C 2.001 178.873 176.870 0.003 0.000 1.241 266 L CA -0.051 54.790 54.840 0.001 0.000 0.857 266 L CB 0.388 42.447 42.059 -0.000 0.000 1.113 266 L HN 0.148 nan 8.230 nan 0.000 0.504 267 K N 2.295 122.697 120.400 0.002 0.000 2.288 267 K HA 0.150 4.470 4.320 0.000 0.000 0.201 267 K C 0.298 176.901 176.600 0.006 0.000 1.048 267 K CA 0.983 57.272 56.287 0.003 0.000 0.956 267 K CB 0.228 32.730 32.500 0.002 0.000 0.746 267 K HN 0.564 nan 8.250 nan 0.000 0.461 268 I N 1.086 121.660 120.570 0.006 0.000 2.686 268 I HA 0.152 4.322 4.170 0.000 0.000 0.295 268 I C -1.487 174.634 176.117 0.008 0.000 1.114 268 I CA -0.779 60.526 61.300 0.009 0.000 1.038 268 I CB 2.211 40.216 38.000 0.009 0.000 1.238 268 I HN -0.185 nan 8.210 nan 0.000 0.420 269 D N 8.189 128.597 120.400 0.013 0.000 2.443 269 D HA 0.144 4.784 4.640 0.000 0.000 0.239 269 D C -1.690 174.613 176.300 0.004 0.000 1.136 269 D CA -1.018 52.989 54.000 0.011 0.000 0.879 269 D CB 1.234 42.049 40.800 0.025 0.000 1.195 269 D HN 0.374 nan 8.370 nan 0.000 0.443 270 P HA 0.006 nan 4.420 nan 0.000 0.225 270 P C -0.413 176.865 177.300 -0.037 0.000 1.156 270 P CA 0.579 63.667 63.100 -0.021 0.000 0.787 270 P CB 0.385 32.069 31.700 -0.027 0.000 0.802 271 S N -2.115 113.555 115.700 -0.050 0.000 2.636 271 S HA 0.289 4.759 4.470 0.000 0.000 0.268 271 S C 0.241 174.807 174.600 -0.057 0.000 1.159 271 S CA -0.792 57.343 58.200 -0.107 0.000 0.815 271 S CB -0.115 62.935 63.200 -0.251 0.000 1.130 271 S HN 0.006 nan 8.310 nan 0.000 0.471 272 F N -0.138 119.813 119.950 0.001 0.000 2.748 272 F HA 0.477 5.004 4.527 0.000 0.000 0.299 272 F C 1.064 176.865 175.800 0.002 0.000 1.154 272 F CA 0.125 58.126 58.000 0.002 0.000 1.446 272 F CB -0.489 38.513 39.000 0.002 0.000 1.112 272 F HN 0.389 nan 8.300 nan 0.000 0.584 273 L N 0.275 121.325 121.223 -0.288 0.000 2.585 273 L HA 0.146 4.487 4.340 0.000 0.000 0.226 273 L C 0.493 177.316 176.870 -0.079 0.000 1.113 273 L CA -0.032 54.721 54.840 -0.144 0.000 0.876 273 L CB -0.577 41.336 42.059 -0.244 0.000 1.072 273 L HN 0.145 nan 8.230 nan 0.000 0.468 274 N N 2.160 120.816 118.700 -0.073 0.000 2.705 274 N HA -0.186 4.554 4.740 0.000 0.000 0.255 274 N C -0.611 174.864 175.510 -0.059 0.000 1.008 274 N CA 1.090 54.111 53.050 -0.048 0.000 0.742 274 N CB -0.792 37.685 38.487 -0.016 0.000 0.906 274 N HN 0.489 nan 8.380 nan 0.000 0.541 275 I N -3.321 117.197 120.570 -0.087 0.000 3.042 275 I HA 0.613 4.783 4.170 0.000 0.000 0.310 275 I C -0.350 175.721 176.117 -0.076 0.000 1.117 275 I CA -1.223 60.032 61.300 -0.075 0.000 1.003 275 I CB 1.590 39.542 38.000 -0.080 0.000 1.228 275 I HN -0.274 nan 8.210 nan 0.000 0.443 276 I N 3.842 124.377 120.570 -0.057 0.000 2.330 276 I HA 0.470 4.640 4.170 0.000 0.000 0.289 276 I C -2.296 173.788 176.117 -0.055 0.000 1.001 276 I CA -2.315 58.953 61.300 -0.053 0.000 1.193 276 I CB 0.985 38.963 38.000 -0.036 0.000 1.345 276 I HN 0.401 nan 8.210 nan 0.000 0.461 277 P HA 0.109 nan 4.420 nan 0.000 0.271 277 P C -0.671 176.609 177.300 -0.033 0.000 1.216 277 P CA -0.331 62.738 63.100 -0.052 0.000 0.776 277 P CB 0.458 32.122 31.700 -0.060 0.000 0.881 278 D N 1.892 122.276 120.400 -0.025 0.000 2.423 278 D HA -0.007 4.633 4.640 0.000 0.000 0.238 278 D C 0.449 176.743 176.300 -0.010 0.000 1.142 278 D CA 0.419 54.410 54.000 -0.014 0.000 0.884 278 D CB 0.506 41.301 40.800 -0.008 0.000 1.199 278 D HN 0.474 nan 8.370 nan 0.000 0.438 279 D N 1.152 121.549 120.400 -0.005 0.000 2.384 279 D HA -0.034 4.606 4.640 0.000 0.000 0.244 279 D C 0.358 176.663 176.300 0.007 0.000 1.251 279 D CA -0.445 53.554 54.000 -0.001 0.000 0.961 279 D CB 0.966 41.765 40.800 -0.001 0.000 1.116 279 D HN 0.113 nan 8.370 nan 0.000 0.484 280 D N -0.403 120.004 120.400 0.011 0.000 2.084 280 D HA -0.128 4.512 4.640 0.000 0.000 0.194 280 D C 1.928 178.244 176.300 0.027 0.000 0.990 280 D CA 0.705 54.716 54.000 0.020 0.000 0.826 280 D CB -0.320 40.493 40.800 0.022 0.000 0.971 280 D HN 0.401 nan 8.370 nan 0.000 0.453 281 L N 0.188 121.424 121.223 0.022 0.000 2.079 281 L HA -0.194 4.146 4.340 0.000 0.000 0.210 281 L C 2.145 179.035 176.870 0.034 0.000 1.081 281 L CA 1.417 56.271 54.840 0.024 0.000 0.752 281 L CB -0.361 41.705 42.059 0.012 0.000 0.896 281 L HN 0.052 nan 8.230 nan 0.000 0.433 282 T N -0.699 113.873 114.554 0.030 0.000 2.777 282 T HA -0.174 4.176 4.350 0.000 0.000 0.266 282 T C 1.839 176.572 174.700 0.055 0.000 1.040 282 T CA 1.441 63.564 62.100 0.038 0.000 1.141 282 T CB -0.097 68.783 68.868 0.020 0.000 0.868 282 T HN 0.326 nan 8.240 nan 0.000 0.444 283 K N 1.135 121.562 120.400 0.046 0.000 2.097 283 K HA -0.035 4.285 4.320 0.000 0.000 0.206 283 K C 2.736 179.390 176.600 0.090 0.000 1.049 283 K CA 1.287 57.606 56.287 0.054 0.000 0.933 283 K CB -0.174 32.345 32.500 0.031 0.000 0.717 283 K HN 0.178 nan 8.250 nan 0.000 0.442 284 S N 0.812 116.566 115.700 0.089 0.000 2.356 284 S HA -0.112 4.358 4.470 0.000 0.000 0.223 284 S C 2.153 176.863 174.600 0.183 0.000 1.032 284 S CA 1.222 59.489 58.200 0.112 0.000 1.005 284 S CB -0.211 63.033 63.200 0.073 0.000 0.867 284 S HN 0.044 nan 8.310 nan 0.000 0.449 285 V N 1.960 121.973 119.914 0.166 0.000 2.358 285 V HA -0.204 3.916 4.120 0.000 0.000 0.246 285 V C 2.408 178.690 176.094 0.314 0.000 1.047 285 V CA 1.630 64.079 62.300 0.248 0.000 1.035 285 V CB -0.814 31.130 31.823 0.201 0.000 0.658 285 V HN 0.480 nan 8.190 nan 0.000 0.452 286 Q N -0.352 119.588 119.800 0.233 0.000 2.226 286 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 286 Q C 1.764 177.982 176.000 0.364 0.000 0.975 286 Q CA 1.700 57.659 55.803 0.260 0.000 0.866 286 Q CB -0.125 28.723 28.738 0.182 0.000 0.915 286 Q HN 0.651 nan 8.270 nan 0.000 0.440 287 D N -1.148 119.427 120.400 0.292 0.000 2.323 287 D HA -0.072 4.568 4.640 0.000 0.000 0.218 287 D C 1.223 177.739 176.300 0.359 0.000 0.973 287 D CA 0.328 54.488 54.000 0.266 0.000 0.890 287 D CB -0.279 40.624 40.800 0.172 0.000 1.011 287 D HN 0.307 nan 8.370 nan 0.000 0.499 288 W N 1.624 123.031 121.300 0.179 0.000 2.418 288 W HA -0.110 4.550 4.660 0.000 0.000 0.292 288 W C 1.771 178.388 176.519 0.163 0.000 1.213 288 W CA 0.930 58.368 57.345 0.154 0.000 1.283 288 W CB -0.048 29.484 29.460 0.119 0.000 1.119 288 W HN -0.277 nan 8.180 nan 0.000 0.542 289 V N 0.414 120.454 119.914 0.210 0.000 2.283 289 V HA -0.314 3.807 4.120 0.000 0.000 0.243 289 V C 1.984 178.097 176.094 0.031 0.000 1.039 289 V CA 2.165 64.475 62.300 0.016 0.000 1.016 289 V CB -1.515 30.459 31.823 0.252 0.000 0.650 289 V HN 0.342 nan 8.190 nan 0.000 0.449 290 Y N 1.528 121.916 120.300 0.147 0.000 2.151 290 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 290 Y C 2.316 178.280 175.900 0.107 0.000 1.166 290 Y CA 1.926 60.105 58.100 0.132 0.000 1.163 290 Y CB -0.499 37.947 38.460 -0.022 0.000 0.974 290 Y HN 0.157 nan 8.280 nan 0.000 0.511 291 A N -0.666 122.160 122.820 0.010 0.000 1.855 291 A HA -0.151 4.169 4.320 0.000 0.000 0.215 291 A C 2.234 179.678 177.584 -0.234 0.000 1.191 291 A CA 2.243 54.248 52.037 -0.052 0.000 0.613 291 A CB -1.330 17.692 19.000 0.037 0.000 0.829 291 A HN 0.495 nan 8.150 nan 0.000 0.442 292 T N 0.188 114.524 114.554 -0.363 0.000 2.821 292 T HA -0.015 4.336 4.350 0.000 0.000 0.267 292 T C 1.809 176.282 174.700 -0.379 0.000 1.046 292 T CA 1.353 63.186 62.100 -0.446 0.000 1.139 292 T CB -0.325 68.072 68.868 -0.784 0.000 0.871 292 T HN 0.375 nan 8.240 nan 0.000 0.454 293 I N -0.147 120.165 120.570 -0.430 0.000 2.193 293 I HA -0.134 4.036 4.170 0.000 0.000 0.240 293 I C 2.299 178.159 176.117 -0.428 0.000 1.084 293 I CA 1.179 62.146 61.300 -0.555 0.000 1.365 293 I CB -0.354 37.054 38.000 -0.986 0.000 1.064 293 I HN 0.155 nan 8.210 nan 0.000 0.410 294 Y N 1.938 121.942 120.300 -0.492 0.000 2.241 294 Y HA -0.337 4.213 4.550 0.000 0.000 0.286 294 Y C 2.916 178.690 175.900 -0.211 0.000 1.166 294 Y CA 1.361 59.316 58.100 -0.241 0.000 1.203 294 Y CB -0.714 37.535 38.460 -0.350 0.000 0.977 294 Y HN 0.305 nan 8.280 nan 0.000 0.529 295 S N -0.502 115.072 115.700 -0.210 0.000 2.383 295 S HA -0.079 4.391 4.470 0.000 0.000 0.227 295 S C 0.969 175.457 174.600 -0.187 0.000 1.026 295 S CA 0.589 58.642 58.200 -0.244 0.000 0.981 295 S CB -0.776 62.299 63.200 -0.209 0.000 0.818 295 S HN 0.255 nan 8.310 nan 0.000 0.472 296 I N 1.981 122.449 120.570 -0.170 0.000 2.612 296 I HA 0.454 4.625 4.170 0.000 0.000 0.295 296 I C 0.777 176.835 176.117 -0.097 0.000 1.011 296 I CA -0.669 60.554 61.300 -0.128 0.000 1.326 296 I CB 1.239 39.152 38.000 -0.144 0.000 1.427 296 I HN 0.313 nan 8.210 nan 0.000 0.537 297 A N 6.611 129.393 122.820 -0.063 0.000 2.511 297 A HA 0.197 4.517 4.320 0.000 0.000 0.242 297 A C -1.669 175.890 177.584 -0.042 0.000 1.069 297 A CA -0.883 51.131 52.037 -0.038 0.000 0.763 297 A CB -0.328 18.662 19.000 -0.016 0.000 1.001 297 A HN 0.560 nan 8.150 nan 0.000 0.498 298 P HA -0.231 nan 4.420 nan 0.000 0.217 298 P C 1.234 178.489 177.300 -0.075 0.000 1.148 298 P CA 1.793 64.866 63.100 -0.045 0.000 0.834 298 P CB 0.167 31.862 31.700 -0.008 0.000 0.783 299 E N -0.443 119.731 120.200 -0.044 0.000 2.435 299 E HA -0.048 4.302 4.350 0.000 0.000 0.195 299 E C 1.562 178.119 176.600 -0.071 0.000 1.029 299 E CA 0.705 57.077 56.400 -0.047 0.000 0.865 299 E CB -0.764 28.940 29.700 0.007 0.000 0.833 299 E HN 0.312 nan 8.360 nan 0.000 0.510 300 L N 0.105 121.300 121.223 -0.047 0.000 2.590 300 L HA 0.242 4.582 4.340 0.000 0.000 0.227 300 L C 2.315 179.105 176.870 -0.133 0.000 1.099 300 L CA -0.067 54.792 54.840 0.032 0.000 0.872 300 L CB 0.044 42.170 42.059 0.113 0.000 1.088 300 L HN -0.041 nan 8.230 nan 0.000 0.479 301 R N 0.094 120.473 120.500 -0.202 0.000 2.237 301 R HA -0.090 4.250 4.340 0.000 0.000 0.219 301 R C 2.375 178.520 176.300 -0.259 0.000 1.080 301 R CA 1.298 57.270 56.100 -0.214 0.000 0.995 301 R CB -0.182 29.977 30.300 -0.235 0.000 0.875 301 R HN 0.344 nan 8.270 nan 0.000 0.462 302 S N -0.080 115.337 115.700 -0.472 0.000 2.522 302 S HA -0.012 4.458 4.470 0.000 0.000 0.227 302 S C 1.322 175.682 174.600 -0.399 0.000 0.986 302 S CA 0.308 58.236 58.200 -0.453 0.000 0.929 302 S CB -0.204 62.687 63.200 -0.515 0.000 0.769 302 S HN 0.307 nan 8.310 nan 0.000 0.529 303 F N 1.334 121.254 119.950 -0.051 0.000 2.769 303 F HA 0.432 4.959 4.527 0.000 0.000 0.304 303 F C 0.716 176.484 175.800 -0.052 0.000 1.158 303 F CA -0.707 57.265 58.000 -0.046 0.000 1.398 303 F CB -0.197 38.773 39.000 -0.050 0.000 1.094 303 F HN 0.135 nan 8.300 nan 0.000 0.553 304 I N 1.085 121.689 120.570 0.056 0.000 2.634 304 I HA -0.018 4.152 4.170 0.000 0.000 0.284 304 I C 0.444 176.571 176.117 0.018 0.000 1.124 304 I CA 0.275 61.579 61.300 0.006 0.000 1.417 304 I CB 0.809 38.765 38.000 -0.074 0.000 1.396 304 I HN 0.079 nan 8.210 nan 0.000 0.571 305 E N 7.067 127.281 120.200 0.023 0.000 2.207 305 E HA 0.236 4.586 4.350 0.000 0.000 0.250 305 E C -1.545 175.073 176.600 0.029 0.000 0.890 305 E CA -0.912 55.507 56.400 0.031 0.000 0.749 305 E CB 1.246 30.980 29.700 0.056 0.000 1.193 305 E HN 0.339 nan 8.360 nan 0.000 0.423 306 L N 5.567 126.780 121.223 -0.016 0.000 2.260 306 L HA 0.294 4.634 4.340 0.000 0.000 0.289 306 L C -0.602 176.279 176.870 0.018 0.000 1.057 306 L CA 0.091 54.913 54.840 -0.029 0.000 0.811 306 L CB 0.660 42.617 42.059 -0.171 0.000 1.184 306 L HN 0.509 nan 8.230 nan 0.000 0.429 307 E N 4.753 125.049 120.200 0.159 0.000 2.317 307 E HA 0.441 4.791 4.350 0.000 0.000 0.270 307 E C -1.240 175.553 176.600 0.322 0.000 0.885 307 E CA -0.950 55.606 56.400 0.260 0.000 0.760 307 E CB 2.126 31.934 29.700 0.180 0.000 1.227 307 E HN 0.612 nan 8.360 nan 0.000 0.434 308 M N 3.828 123.613 119.600 0.309 0.000 2.167 308 M HA 0.308 4.788 4.480 0.000 0.000 0.333 308 M C -1.270 174.926 176.300 -0.172 0.000 1.030 308 M CA -0.527 54.773 55.300 -0.000 0.000 0.963 308 M CB 0.982 33.455 32.600 -0.212 0.000 1.589 308 M HN 0.632 nan 8.290 nan 0.000 0.431 309 K N 4.290 124.546 120.400 -0.239 0.000 2.316 309 K HA 0.495 4.815 4.320 0.000 0.000 0.251 309 K C -1.949 174.429 176.600 -0.370 0.000 0.934 309 K CA -0.562 55.595 56.287 -0.217 0.000 0.802 309 K CB 1.560 34.042 32.500 -0.029 0.000 1.171 309 K HN 0.503 nan 8.250 nan 0.000 0.426 310 F N 0.878 120.814 119.950 -0.024 0.000 2.394 310 F HA 0.612 5.139 4.527 0.000 0.000 0.340 310 F C 1.098 176.855 175.800 -0.073 0.000 1.105 310 F CA 0.377 58.345 58.000 -0.053 0.000 1.124 310 F CB 1.960 40.880 39.000 -0.133 0.000 1.145 310 F HN 0.936 nan 8.300 nan 0.000 0.505 311 G N 0.858 109.753 108.800 0.159 0.000 2.510 311 G HA2 0.492 4.452 3.960 0.000 0.000 0.277 311 G HA3 0.492 4.452 3.960 0.000 0.000 0.277 311 G C -2.140 172.918 174.900 0.263 0.000 1.223 311 G CA -0.589 44.614 45.100 0.172 0.000 0.887 311 G HN 0.439 nan 8.290 nan 0.000 0.485 312 V N 1.063 121.067 119.914 0.150 0.000 2.448 312 V HA 0.430 4.551 4.120 0.000 0.000 0.295 312 V C 0.040 176.111 176.094 -0.039 0.000 1.025 312 V CA -0.573 61.767 62.300 0.066 0.000 0.859 312 V CB 1.415 33.273 31.823 0.058 0.000 0.988 312 V HN 0.542 nan 8.190 nan 0.000 0.431 313 I N 6.281 126.800 120.570 -0.085 0.000 2.517 313 I HA 0.184 4.354 4.170 0.000 0.000 0.285 313 I C -0.241 175.716 176.117 -0.266 0.000 1.106 313 I CA 0.382 61.566 61.300 -0.193 0.000 1.402 313 I CB 0.214 38.049 38.000 -0.274 0.000 1.399 313 I HN 0.320 nan 8.210 nan 0.000 0.535 314 I N 5.526 125.868 120.570 -0.379 0.000 2.441 314 I HA 0.322 4.492 4.170 0.000 0.000 0.295 314 I C -0.236 175.701 176.117 -0.300 0.000 0.994 314 I CA -0.621 60.446 61.300 -0.389 0.000 1.144 314 I CB 1.556 39.259 38.000 -0.496 0.000 1.314 314 I HN 0.531 nan 8.210 nan 0.000 0.445 315 D N 4.135 124.497 120.400 -0.064 0.000 2.549 315 D HA 0.483 5.123 4.640 0.000 0.000 0.270 315 D C 0.957 177.360 176.300 0.172 0.000 1.181 315 D CA -0.615 53.441 54.000 0.093 0.000 1.070 315 D CB 0.824 41.690 40.800 0.110 0.000 1.154 315 D HN 0.471 nan 8.370 nan 0.000 0.602 316 A N -0.497 122.423 122.820 0.167 0.000 1.940 316 A HA -0.138 4.183 4.320 0.000 0.000 0.219 316 A C 0.919 178.554 177.584 0.084 0.000 1.176 316 A CA 1.289 53.400 52.037 0.123 0.000 0.631 316 A CB -0.555 18.491 19.000 0.076 0.000 0.814 316 A HN 0.446 nan 8.150 nan 0.000 0.446 317 K N -0.696 119.741 120.400 0.062 0.000 2.527 317 K HA 0.500 4.820 4.320 0.000 0.000 0.240 317 K C -0.527 176.091 176.600 0.029 0.000 0.989 317 K CA 0.327 56.638 56.287 0.041 0.000 0.985 317 K CB 0.986 33.503 32.500 0.029 0.000 1.221 317 K HN 0.615 nan 8.250 nan 0.000 0.458 318 G N 2.652 111.469 108.800 0.028 0.000 2.317 318 G HA2 -0.049 3.911 3.960 0.000 0.000 0.445 318 G HA3 -0.049 3.911 3.960 0.000 0.000 0.445 318 G C -2.879 172.033 174.900 0.020 0.000 1.486 318 G CA -0.924 44.186 45.100 0.016 0.000 0.991 318 G HN 0.280 nan 8.290 nan 0.000 0.660 319 P HA 0.218 nan 4.420 nan 0.000 0.261 319 P C -0.175 177.116 177.300 -0.015 0.000 1.268 319 P CA 0.459 63.565 63.100 0.010 0.000 0.833 319 P CB 0.468 32.175 31.700 0.011 0.000 1.231 320 D N 0.270 120.655 120.400 -0.025 0.000 2.385 320 D HA 0.158 4.798 4.640 0.000 0.000 0.254 320 D C 0.155 176.415 176.300 -0.067 0.000 1.053 320 D CA -0.772 53.205 54.000 -0.039 0.000 0.992 320 D CB 1.543 42.325 40.800 -0.030 0.000 1.145 320 D HN -0.145 nan 8.370 nan 0.000 0.523 321 R N 0.914 121.372 120.500 -0.069 0.000 2.478 321 R HA -0.026 4.314 4.340 0.000 0.000 0.281 321 R C 0.366 176.598 176.300 -0.114 0.000 0.939 321 R CA -0.203 55.846 56.100 -0.085 0.000 1.120 321 R CB 0.120 30.393 30.300 -0.045 0.000 0.885 321 R HN 0.282 nan 8.270 nan 0.000 0.415 322 V N 1.842 121.625 119.914 -0.218 0.000 3.484 322 V HA 0.014 4.134 4.120 0.000 0.000 0.304 322 V C 0.571 176.496 176.094 -0.281 0.000 1.116 322 V CA 0.287 62.405 62.300 -0.303 0.000 1.187 322 V CB 0.578 32.008 31.823 -0.654 0.000 1.062 322 V HN 1.059 nan 8.190 nan 0.000 0.489 323 N N 0.895 119.437 118.700 -0.263 0.000 2.658 323 N HA 0.238 4.978 4.740 0.000 0.000 0.238 323 N C -2.541 172.907 175.510 -0.104 0.000 1.495 323 N CA -0.753 52.218 53.050 -0.131 0.000 0.883 323 N CB 0.901 39.370 38.487 -0.030 0.000 1.463 323 N HN 0.789 nan 8.380 nan 0.000 0.531 324 P HA 0.149 nan 4.420 nan 0.000 0.271 324 P C -2.508 174.813 177.300 0.035 0.000 1.238 324 P CA -0.443 62.639 63.100 -0.031 0.000 0.794 324 P CB 0.001 31.711 31.700 0.017 0.000 0.959 325 P HA 0.085 nan 4.420 nan 0.000 0.220 325 P C -0.182 177.169 177.300 0.085 0.000 1.793 325 P CA 0.016 63.154 63.100 0.063 0.000 0.917 325 P CB -0.135 31.589 31.700 0.041 0.000 1.755 326 V N -3.571 116.427 119.914 0.140 0.000 3.001 326 V HA 0.706 4.826 4.120 0.000 0.000 0.314 326 V C 0.326 176.509 176.094 0.148 0.000 1.099 326 V CA -0.735 61.653 62.300 0.146 0.000 0.989 326 V CB 2.084 34.012 31.823 0.175 0.000 1.040 326 V HN -0.119 nan 8.190 nan 0.000 0.434 327 S N 1.135 116.881 115.700 0.076 0.000 3.031 327 S HA 0.427 4.897 4.470 0.000 0.000 0.253 327 S C 0.070 174.663 174.600 -0.013 0.000 0.996 327 S CA 0.256 58.472 58.200 0.026 0.000 1.098 327 S CB 0.025 63.235 63.200 0.017 0.000 1.042 327 S HN 1.363 nan 8.310 nan 0.000 0.593 328 S N 0.700 116.394 115.700 -0.010 0.000 2.564 328 S HA 0.534 5.004 4.470 0.000 0.000 0.274 328 S C -0.914 173.665 174.600 -0.036 0.000 1.124 328 S CA -0.802 57.378 58.200 -0.034 0.000 0.869 328 S CB 1.470 64.659 63.200 -0.017 0.000 1.105 328 S HN 0.280 nan 8.310 nan 0.000 0.472 329 Q N 0.382 120.144 119.800 -0.063 0.000 2.315 329 Q HA 0.377 4.717 4.340 0.000 0.000 0.289 329 Q C -0.187 175.818 176.000 0.009 0.000 1.044 329 Q CA 0.004 55.769 55.803 -0.063 0.000 0.920 329 Q CB 0.030 28.730 28.738 -0.063 0.000 1.214 329 Q HN 0.972 nan 8.270 nan 0.000 0.392 330 C N 0.256 119.590 119.300 0.057 0.000 3.323 330 C HA 0.709 5.170 4.460 0.000 0.000 0.324 330 C C -0.439 174.616 174.990 0.109 0.000 1.428 330 C CA -1.149 57.922 59.018 0.088 0.000 1.368 330 C CB 0.368 28.184 27.740 0.127 0.000 1.731 330 C HN 0.606 nan 8.230 nan 0.000 0.455 331 V N 1.321 121.284 119.914 0.081 0.000 2.649 331 V HA 0.368 4.488 4.120 0.000 0.000 0.292 331 V C -0.311 175.868 176.094 0.141 0.000 1.055 331 V CA 0.306 62.644 62.300 0.063 0.000 1.023 331 V CB 1.018 32.841 31.823 -0.001 0.000 0.992 331 V HN 0.737 nan 8.190 nan 0.000 0.480 332 F N 4.119 124.070 119.950 0.001 0.000 2.444 332 F HA 0.578 5.105 4.527 0.000 0.000 0.342 332 F C 0.467 176.255 175.800 -0.021 0.000 1.121 332 F CA -0.433 57.569 58.000 0.003 0.000 0.997 332 F CB 1.756 40.767 39.000 0.019 0.000 1.130 332 F HN 0.498 nan 8.300 nan 0.000 0.454 333 T N 1.941 116.139 114.554 -0.594 0.000 3.504 333 T HA 0.312 4.662 4.350 0.000 0.000 0.286 333 T C -0.715 173.711 174.700 -0.457 0.000 1.530 333 T CA -0.590 61.297 62.100 -0.355 0.000 1.652 333 T CB 0.075 68.828 68.868 -0.192 0.000 0.895 333 T HN 0.703 nan 8.240 nan 0.000 0.674 334 E N 1.890 121.772 120.200 -0.529 0.000 2.199 334 E HA 0.515 4.865 4.350 0.000 0.000 0.269 334 E C -0.472 176.065 176.600 -0.104 0.000 0.899 334 E CA -1.115 55.079 56.400 -0.343 0.000 0.772 334 E CB 1.450 30.921 29.700 -0.381 0.000 1.155 334 E HN 0.391 nan 8.360 nan 0.000 0.408 335 L N 4.556 125.745 121.223 -0.058 0.000 2.593 335 L HA -0.096 4.244 4.340 0.000 0.000 0.287 335 L C -0.078 176.819 176.870 0.044 0.000 1.243 335 L CA 1.316 56.155 54.840 -0.002 0.000 0.890 335 L CB 0.026 42.081 42.059 -0.007 0.000 1.134 335 L HN 0.785 nan 8.230 nan 0.000 0.502 336 D N 1.269 121.707 120.400 0.063 0.000 3.039 336 D HA -0.232 4.408 4.640 0.000 0.000 0.222 336 D C 0.285 176.705 176.300 0.200 0.000 1.179 336 D CA 1.184 55.241 54.000 0.094 0.000 0.880 336 D CB -1.409 39.427 40.800 0.059 0.000 1.115 336 D HN 0.818 nan 8.370 nan 0.000 0.416 337 A N 1.015 123.969 122.820 0.224 0.000 2.425 337 A HA 0.448 4.768 4.320 0.000 0.000 0.249 337 A C 0.579 178.338 177.584 0.291 0.000 1.084 337 A CA 0.048 52.258 52.037 0.287 0.000 0.781 337 A CB 0.451 19.718 19.000 0.444 0.000 1.019 337 A HN 0.398 nan 8.150 nan 0.000 0.490 338 H N 0.227 119.333 119.070 0.060 0.000 2.928 338 H HA 0.736 5.292 4.556 0.000 0.000 0.371 338 H C -1.813 173.522 175.328 0.011 0.000 1.186 338 H CA -1.407 54.658 56.048 0.028 0.000 1.134 338 H CB 1.365 31.134 29.762 0.011 0.000 1.824 338 H HN 0.623 nan 8.280 nan 0.000 0.554 339 L N 1.324 122.591 121.223 0.073 0.000 2.406 339 L HA 0.377 4.717 4.340 0.000 0.000 0.272 339 L C -0.913 175.981 176.870 0.040 0.000 0.980 339 L CA -0.324 54.517 54.840 0.002 0.000 0.831 339 L CB 1.983 44.038 42.059 -0.008 0.000 1.253 339 L HN 0.737 nan 8.230 nan 0.000 0.406 340 T N 5.590 120.169 114.554 0.041 0.000 2.733 340 T HA 0.349 4.699 4.350 0.000 0.000 0.294 340 T C -2.512 172.202 174.700 0.024 0.000 0.956 340 T CA -0.994 61.129 62.100 0.038 0.000 0.987 340 T CB 0.981 69.877 68.868 0.046 0.000 0.920 340 T HN 0.389 nan 8.240 nan 0.000 0.470 341 P HA 0.110 nan 4.420 nan 0.000 0.257 341 P C -0.289 177.019 177.300 0.012 0.000 1.189 341 P CA 0.276 63.387 63.100 0.019 0.000 0.780 341 P CB 0.065 31.776 31.700 0.018 0.000 0.772 342 N N 3.280 121.984 118.700 0.007 0.000 3.547 342 N HA 0.108 4.849 4.740 0.000 0.000 0.203 342 N C -0.794 174.685 175.510 -0.053 0.000 1.410 342 N CA -0.351 52.699 53.050 -0.001 0.000 0.811 342 N CB 0.467 38.967 38.487 0.022 0.000 1.665 342 N HN 0.262 nan 8.380 nan 0.000 0.686 343 I N -0.262 120.210 120.570 -0.163 0.000 2.713 343 I HA 0.438 4.608 4.170 0.000 0.000 0.300 343 I C 0.336 176.437 176.117 -0.027 0.000 1.009 343 I CA -0.299 60.832 61.300 -0.283 0.000 1.305 343 I CB 0.953 38.597 38.000 -0.595 0.000 1.430 343 I HN 0.397 nan 8.210 nan 0.000 0.546 344 D N 4.028 124.467 120.400 0.065 0.000 2.533 344 D HA 0.104 4.744 4.640 0.000 0.000 0.236 344 D C 1.201 177.396 176.300 -0.175 0.000 1.137 344 D CA 0.879 54.873 54.000 -0.011 0.000 0.867 344 D CB 1.497 42.334 40.800 0.062 0.000 1.170 344 D HN 0.724 nan 8.370 nan 0.000 0.474 345 A N 3.354 125.923 122.820 -0.418 0.000 1.927 345 A HA -0.262 4.058 4.320 0.000 0.000 0.220 345 A C 2.235 179.704 177.584 -0.191 0.000 1.185 345 A CA 2.327 53.957 52.037 -0.678 0.000 0.639 345 A CB -0.972 17.751 19.000 -0.460 0.000 0.820 345 A HN 0.635 nan 8.150 nan 0.000 0.451 346 S N -0.613 115.023 115.700 -0.106 0.000 2.387 346 S HA -0.023 4.447 4.470 0.000 0.000 0.226 346 S C 1.954 176.546 174.600 -0.014 0.000 1.026 346 S CA 1.161 59.338 58.200 -0.039 0.000 0.972 346 S CB -0.517 62.658 63.200 -0.040 0.000 0.814 346 S HN 0.477 nan 8.310 nan 0.000 0.477 347 L N -0.115 121.102 121.223 -0.010 0.000 2.093 347 L HA 0.015 4.355 4.340 0.000 0.000 0.208 347 L C 2.389 179.263 176.870 0.006 0.000 1.085 347 L CA 1.547 56.383 54.840 -0.006 0.000 0.755 347 L CB -0.720 41.358 42.059 0.032 0.000 0.904 347 L HN 0.365 nan 8.230 nan 0.000 0.435 348 F N 1.478 121.353 119.950 -0.125 0.000 2.069 348 F HA -0.307 4.220 4.527 0.000 0.000 0.298 348 F C 2.755 178.524 175.800 -0.052 0.000 1.113 348 F CA 2.033 59.976 58.000 -0.095 0.000 1.214 348 F CB -0.187 38.752 39.000 -0.100 0.000 0.978 348 F HN -0.096 nan 8.300 nan 0.000 0.474 349 K N 0.372 120.873 120.400 0.168 0.000 2.147 349 K HA -0.228 4.092 4.320 0.000 0.000 0.205 349 K C 1.821 178.398 176.600 -0.038 0.000 1.049 349 K CA 2.007 58.327 56.287 0.055 0.000 0.936 349 K CB -0.273 32.288 32.500 0.102 0.000 0.722 349 K HN 0.452 nan 8.250 nan 0.000 0.446 350 E N 0.563 120.740 120.200 -0.038 0.000 2.072 350 E HA -0.167 4.184 4.350 0.000 0.000 0.190 350 E C 1.930 178.489 176.600 -0.068 0.000 0.982 350 E CA 0.919 57.292 56.400 -0.046 0.000 0.803 350 E CB -0.079 29.597 29.700 -0.041 0.000 0.755 350 E HN 0.192 nan 8.360 nan 0.000 0.453 351 L N 0.826 121.974 121.223 -0.125 0.000 2.093 351 L HA -0.118 4.222 4.340 0.000 0.000 0.208 351 L C 1.966 178.750 176.870 -0.143 0.000 1.085 351 L CA 1.666 56.429 54.840 -0.128 0.000 0.755 351 L CB -0.345 41.586 42.059 -0.213 0.000 0.904 351 L HN -0.060 nan 8.230 nan 0.000 0.435 352 S N -0.282 115.259 115.700 -0.264 0.000 2.368 352 S HA -0.255 4.216 4.470 0.000 0.000 0.225 352 S C 1.958 176.461 174.600 -0.162 0.000 1.030 352 S CA 1.641 59.686 58.200 -0.259 0.000 0.999 352 S CB -0.461 62.554 63.200 -0.307 0.000 0.844 352 S HN 0.499 nan 8.310 nan 0.000 0.459 353 K N 0.476 120.818 120.400 -0.096 0.000 2.063 353 K HA -0.192 4.128 4.320 0.000 0.000 0.208 353 K C 2.128 178.688 176.600 -0.067 0.000 1.048 353 K CA 1.448 57.701 56.287 -0.056 0.000 0.928 353 K CB -0.347 32.141 32.500 -0.019 0.000 0.713 353 K HN 0.460 nan 8.250 nan 0.000 0.442 354 Y N 0.962 121.164 120.300 -0.164 0.000 2.181 354 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 354 Y C 1.614 177.373 175.900 -0.236 0.000 1.146 354 Y CA 1.598 59.600 58.100 -0.165 0.000 1.164 354 Y CB -0.100 38.269 38.460 -0.152 0.000 0.982 354 Y HN 0.019 nan 8.280 nan 0.000 0.515 355 I N 0.128 120.398 120.570 -0.500 0.000 2.252 355 I HA -0.210 3.960 4.170 0.000 0.000 0.245 355 I C 2.579 178.199 176.117 -0.829 0.000 1.102 355 I CA 1.404 62.179 61.300 -0.874 0.000 1.385 355 I CB -0.478 36.906 38.000 -1.026 0.000 1.064 355 I HN 0.053 nan 8.210 nan 0.000 0.414 356 R N 1.335 121.526 120.500 -0.515 0.000 2.113 356 R HA -0.180 4.161 4.340 0.000 0.000 0.244 356 R C 2.286 178.472 176.300 -0.191 0.000 1.142 356 R CA 2.003 57.988 56.100 -0.192 0.000 0.953 356 R CB -1.141 29.127 30.300 -0.052 0.000 0.860 356 R HN 0.397 nan 8.270 nan 0.000 0.438 357 G N 0.986 109.649 108.800 -0.228 0.000 2.491 357 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 357 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 357 G C 1.409 176.188 174.900 -0.202 0.000 1.180 357 G CA 1.121 46.112 45.100 -0.181 0.000 0.774 357 G HN 0.266 nan 8.290 nan 0.000 0.562 358 I N 2.208 122.566 120.570 -0.353 0.000 2.163 358 I HA -0.219 3.951 4.170 0.000 0.000 0.243 358 I C 3.229 179.345 176.117 -0.002 0.000 1.085 358 I CA 1.991 63.158 61.300 -0.221 0.000 1.347 358 I CB -1.292 36.494 38.000 -0.358 0.000 1.044 358 I HN 0.409 nan 8.210 nan 0.000 0.408 359 S N 0.795 116.454 115.700 -0.067 0.000 2.370 359 S HA -0.224 4.246 4.470 0.000 0.000 0.226 359 S C 1.700 176.377 174.600 0.128 0.000 1.033 359 S CA 1.236 59.536 58.200 0.167 0.000 1.011 359 S CB -0.710 62.512 63.200 0.037 0.000 0.852 359 S HN 0.502 nan 8.310 nan 0.000 0.457 360 E N 0.782 121.002 120.200 0.033 0.000 2.516 360 E HA 0.140 4.490 4.350 0.000 0.000 0.199 360 E C -0.371 176.243 176.600 0.025 0.000 1.069 360 E CA -0.121 56.295 56.400 0.027 0.000 0.876 360 E CB 0.028 29.729 29.700 0.002 0.000 0.843 360 E HN 0.332 nan 8.360 nan 0.000 0.530 361 V N 1.397 121.330 119.914 0.030 0.000 2.686 361 V HA -0.089 4.031 4.120 0.000 0.000 0.295 361 V C 1.905 178.019 176.094 0.034 0.000 1.055 361 V CA 0.733 63.047 62.300 0.023 0.000 1.050 361 V CB 1.470 33.303 31.823 0.017 0.000 0.984 361 V HN 0.361 nan 8.190 nan 0.000 0.482 362 T N 0.985 115.553 114.554 0.023 0.000 2.759 362 T HA -0.247 4.103 4.350 0.000 0.000 0.269 362 T C 1.605 176.320 174.700 0.024 0.000 1.042 362 T CA 1.828 63.942 62.100 0.023 0.000 1.140 362 T CB -0.307 68.571 68.868 0.017 0.000 0.864 362 T HN 0.811 nan 8.240 nan 0.000 0.455 363 E N 2.117 122.330 120.200 0.022 0.000 2.219 363 E HA -0.215 4.135 4.350 0.000 0.000 0.198 363 E C 0.859 177.475 176.600 0.026 0.000 0.998 363 E CA 1.618 58.031 56.400 0.020 0.000 0.818 363 E CB -0.396 29.314 29.700 0.017 0.000 0.741 363 E HN 0.904 nan 8.360 nan 0.000 0.477 364 N N -0.350 118.376 118.700 0.043 0.000 2.338 364 N HA 0.013 4.753 4.740 0.000 0.000 0.251 364 N C 0.841 176.401 175.510 0.083 0.000 1.199 364 N CA 0.395 53.481 53.050 0.060 0.000 0.879 364 N CB 0.910 39.456 38.487 0.098 0.000 1.159 364 N HN 0.014 nan 8.380 nan 0.000 0.514 365 T N -0.775 113.815 114.554 0.059 0.000 2.788 365 T HA -0.078 4.272 4.350 0.000 0.000 0.268 365 T C 1.733 176.467 174.700 0.055 0.000 1.044 365 T CA 1.442 63.580 62.100 0.063 0.000 1.139 365 T CB -0.370 68.524 68.868 0.043 0.000 0.867 365 T HN 0.359 nan 8.240 nan 0.000 0.454 366 G N 0.112 108.929 108.800 0.028 0.000 3.383 366 G HA2 0.201 4.161 3.960 0.000 0.000 0.251 366 G HA3 0.201 4.161 3.960 0.000 0.000 0.251 366 G C 1.434 176.321 174.900 -0.021 0.000 1.203 366 G CA -0.289 44.817 45.100 0.010 0.000 0.852 366 G HN 0.362 nan 8.290 nan 0.000 0.531 367 K N -0.411 119.975 120.400 -0.023 0.000 2.365 367 K HA 0.243 4.563 4.320 0.000 0.000 0.195 367 K C -0.221 176.245 176.600 -0.223 0.000 1.079 367 K CA 0.146 56.334 56.287 -0.165 0.000 0.979 367 K CB 0.437 32.855 32.500 -0.136 0.000 0.929 367 K HN 0.323 nan 8.250 nan 0.000 0.523 368 F N -0.024 119.969 119.950 0.072 0.000 2.497 368 F HA 0.341 4.868 4.527 0.000 0.000 0.331 368 F C 0.393 176.223 175.800 0.050 0.000 1.060 368 F CA -0.909 57.155 58.000 0.107 0.000 0.989 368 F CB 1.811 40.941 39.000 0.217 0.000 1.245 368 F HN -0.357 nan 8.300 nan 0.000 0.486 369 S N 1.693 117.552 115.700 0.266 0.000 2.614 369 S HA 0.702 5.172 4.470 0.000 0.000 0.288 369 S C -1.112 173.509 174.600 0.036 0.000 1.137 369 S CA -0.515 57.751 58.200 0.110 0.000 0.992 369 S CB 0.422 63.660 63.200 0.063 0.000 1.026 369 S HN 0.462 nan 8.310 nan 0.000 0.486 370 I N 5.297 125.831 120.570 -0.059 0.000 2.404 370 I HA 0.547 4.717 4.170 0.000 0.000 0.293 370 I C -0.643 175.377 176.117 -0.161 0.000 0.992 370 I CA -0.759 60.406 61.300 -0.226 0.000 1.149 370 I CB 1.677 39.494 38.000 -0.305 0.000 1.315 370 I HN 0.496 nan 8.210 nan 0.000 0.446 371 I N 5.351 125.820 120.570 -0.169 0.000 2.498 371 I HA 0.361 4.531 4.170 0.000 0.000 0.290 371 I C -0.358 175.698 176.117 -0.102 0.000 1.032 371 I CA -0.594 60.651 61.300 -0.092 0.000 1.073 371 I CB 2.055 40.029 38.000 -0.045 0.000 1.251 371 I HN 0.590 nan 8.210 nan 0.000 0.426 372 E N 4.019 124.178 120.200 -0.069 0.000 2.222 372 E HA 0.715 5.065 4.350 0.000 0.000 0.267 372 E C -0.822 175.767 176.600 -0.019 0.000 0.963 372 E CA -0.782 55.589 56.400 -0.049 0.000 0.837 372 E CB 2.346 32.020 29.700 -0.043 0.000 1.183 372 E HN 0.598 nan 8.360 nan 0.000 0.403 373 S N 1.344 117.044 115.700 -0.001 0.000 2.556 373 S HA 0.179 4.649 4.470 0.000 0.000 0.280 373 S C -1.788 172.824 174.600 0.019 0.000 1.141 373 S CA -1.067 57.139 58.200 0.010 0.000 0.883 373 S CB 1.384 64.591 63.200 0.012 0.000 1.103 373 S HN 0.417 nan 8.310 nan 0.000 0.453 374 Q N 2.203 122.016 119.800 0.021 0.000 2.292 374 Q HA 0.615 4.955 4.340 0.000 0.000 0.270 374 Q C -0.889 175.127 176.000 0.028 0.000 1.024 374 Q CA -0.692 55.126 55.803 0.026 0.000 0.768 374 Q CB 1.635 30.387 28.738 0.025 0.000 1.250 374 Q HN 0.971 nan 8.270 nan 0.000 0.447 375 T N -0.591 113.983 114.554 0.033 0.000 2.903 375 T HA 0.702 5.052 4.350 0.000 0.000 0.299 375 T C -0.683 174.043 174.700 0.044 0.000 1.093 375 T CA -0.986 61.135 62.100 0.036 0.000 1.002 375 T CB 2.680 71.570 68.868 0.037 0.000 1.127 375 T HN 0.641 nan 8.240 nan 0.000 0.488 376 R N 1.347 121.875 120.500 0.046 0.000 2.387 376 R HA 0.525 4.865 4.340 0.000 0.000 0.314 376 R C -1.549 174.780 176.300 0.049 0.000 0.958 376 R CA -0.509 55.626 56.100 0.058 0.000 0.846 376 R CB 0.836 31.164 30.300 0.047 0.000 1.147 376 R HN 0.605 nan 8.270 nan 0.000 0.447 377 D N 2.677 123.104 120.400 0.045 0.000 2.414 377 D HA 0.215 4.855 4.640 0.000 0.000 0.232 377 D C -0.956 175.342 176.300 -0.004 0.000 1.070 377 D CA -0.078 53.940 54.000 0.030 0.000 0.839 377 D CB 1.904 42.719 40.800 0.024 0.000 1.079 377 D HN 0.521 nan 8.370 nan 0.000 0.521 378 S N 0.623 116.308 115.700 -0.025 0.000 2.437 378 S HA 0.581 5.052 4.470 0.000 0.000 0.305 378 S C 0.007 174.401 174.600 -0.344 0.000 1.109 378 S CA -0.898 57.187 58.200 -0.191 0.000 1.099 378 S CB 1.759 64.862 63.200 -0.161 0.000 1.004 378 S HN 0.116 nan 8.310 nan 0.000 0.475 379 V N 3.777 123.450 119.914 -0.402 0.000 2.347 379 V HA 0.364 4.484 4.120 0.000 0.000 0.280 379 V C -1.275 174.592 176.094 -0.379 0.000 1.021 379 V CA -0.661 61.480 62.300 -0.265 0.000 0.847 379 V CB -0.199 31.573 31.823 -0.085 0.000 0.990 379 V HN 0.862 nan 8.190 nan 0.000 0.444 380 Y N 3.433 123.804 120.300 0.118 0.000 2.331 380 Y HA 0.571 5.122 4.550 0.000 0.000 0.338 380 Y C 0.503 176.462 175.900 0.098 0.000 0.992 380 Y CA -0.677 57.487 58.100 0.106 0.000 1.121 380 Y CB 1.189 39.672 38.460 0.038 0.000 1.184 380 Y HN 0.476 nan 8.280 nan 0.000 0.469 381 R N 2.312 122.948 120.500 0.227 0.000 2.357 381 R HA 0.388 4.729 4.340 0.000 0.000 0.296 381 R C 0.507 176.824 176.300 0.027 0.000 1.052 381 R CA -0.136 55.968 56.100 0.007 0.000 0.988 381 R CB 1.116 31.418 30.300 0.003 0.000 1.025 381 R HN 0.791 nan 8.270 nan 0.000 0.469 382 V N 2.145 122.019 119.914 -0.068 0.000 2.484 382 V HA 0.374 4.494 4.120 0.000 0.000 0.236 382 V C 1.104 177.193 176.094 -0.009 0.000 1.062 382 V CA 0.752 63.061 62.300 0.015 0.000 1.081 382 V CB -1.060 30.768 31.823 0.008 0.000 0.751 382 V HN 0.726 nan 8.190 nan 0.000 0.484 390 R N 0.433 120.681 120.500 -0.421 0.000 2.854 390 R HA 0.796 5.136 4.340 0.000 0.000 0.271 390 R C -0.906 175.086 176.300 -0.514 0.000 0.996 390 R CA -0.796 55.061 56.100 -0.405 0.000 0.961 390 R CB 1.430 31.625 30.300 -0.175 0.000 1.182 390 R HN 0.208 nan 8.270 nan 0.000 0.479 391 F N 1.687 121.612 119.950 -0.041 0.000 2.426 391 F HA 0.408 4.935 4.527 0.000 0.000 0.348 391 F C -0.155 175.594 175.800 -0.084 0.000 1.124 391 F CA -0.934 57.043 58.000 -0.038 0.000 1.008 391 F CB 1.314 40.296 39.000 -0.030 0.000 1.139 391 F HN 0.094 nan 8.300 nan 0.000 0.452 392 L N 3.989 125.253 121.223 0.068 0.000 2.282 392 L HA 0.539 4.879 4.340 0.000 0.000 0.288 392 L C 0.142 177.087 176.870 0.125 0.000 1.033 392 L CA -0.681 54.104 54.840 -0.091 0.000 0.807 392 L CB 1.407 43.219 42.059 -0.411 0.000 1.209 392 L HN 0.569 nan 8.230 nan 0.000 0.423 393 R N 3.881 124.422 120.500 0.068 0.000 2.202 393 R HA 0.447 4.787 4.340 0.000 0.000 0.334 393 R C -0.732 175.765 176.300 0.328 0.000 1.036 393 R CA -0.368 55.818 56.100 0.143 0.000 0.878 393 R CB 0.857 31.191 30.300 0.056 0.000 1.067 393 R HN 0.635 nan 8.270 nan 0.000 0.457 394 M N 3.612 123.434 119.600 0.369 0.000 2.180 394 M HA 0.189 4.669 4.480 0.000 0.000 0.350 394 M C -0.658 175.737 176.300 0.158 0.000 1.125 394 M CA -0.233 55.265 55.300 0.331 0.000 1.031 394 M CB 1.527 34.253 32.600 0.211 0.000 1.623 394 M HN 0.606 nan 8.290 nan 0.000 0.451 395 S N 3.665 119.441 115.700 0.126 0.000 2.498 395 S HA 0.501 4.971 4.470 0.000 0.000 0.324 395 S C -0.660 173.972 174.600 0.053 0.000 1.071 395 S CA -0.601 57.647 58.200 0.080 0.000 1.113 395 S CB 0.947 64.195 63.200 0.079 0.000 0.976 395 S HN 0.695 nan 8.310 nan 0.000 0.462 396 T N 4.818 119.397 114.554 0.043 0.000 2.733 396 T HA 0.333 4.684 4.350 0.000 0.000 0.294 396 T C -0.134 174.582 174.700 0.027 0.000 0.956 396 T CA -0.691 61.426 62.100 0.028 0.000 0.987 396 T CB 0.638 69.520 68.868 0.023 0.000 0.920 396 T HN 0.837 nan 8.240 nan 0.000 0.470 397 D N 3.005 123.419 120.400 0.023 0.000 2.329 397 D HA 0.174 4.814 4.640 0.000 0.000 0.246 397 D C 0.952 177.261 176.300 0.016 0.000 1.111 397 D CA -0.720 53.293 54.000 0.021 0.000 0.941 397 D CB 1.290 42.102 40.800 0.021 0.000 1.169 397 D HN 0.400 nan 8.370 nan 0.000 0.441 398 I N 0.015 120.595 120.570 0.017 0.000 2.584 398 I HA -0.168 4.002 4.170 0.000 0.000 0.255 398 I C 2.194 178.317 176.117 0.010 0.000 1.145 398 I CA 0.662 61.970 61.300 0.014 0.000 1.462 398 I CB -0.246 37.764 38.000 0.017 0.000 1.102 398 I HN 0.320 nan 8.210 nan 0.000 0.433 399 K N 2.058 122.465 120.400 0.011 0.000 2.555 399 K HA -0.048 4.272 4.320 0.000 0.000 0.193 399 K C 0.212 176.816 176.600 0.007 0.000 1.032 399 K CA 1.024 57.316 56.287 0.008 0.000 1.004 399 K CB -0.258 32.247 32.500 0.008 0.000 0.804 399 K HN 0.384 nan 8.250 nan 0.000 0.496 400 T N -4.471 110.087 114.554 0.007 0.000 3.688 400 T HA 0.215 4.565 4.350 0.000 0.000 0.235 400 T C 0.755 175.458 174.700 0.005 0.000 0.649 400 T CA -0.412 61.692 62.100 0.005 0.000 1.302 400 T CB 0.043 68.915 68.868 0.006 0.000 1.026 400 T HN 0.069 nan 8.240 nan 0.000 0.551 401 G N 2.413 111.215 108.800 0.003 0.000 4.161 401 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 401 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 401 G C 0.857 175.757 174.900 0.001 0.000 1.087 401 G CA 0.217 45.318 45.100 0.002 0.000 0.626 401 G HN 0.806 nan 8.290 nan 0.000 0.747 402 R N -0.932 119.570 120.500 0.003 0.000 2.644 402 R HA 0.023 4.363 4.340 0.000 0.000 0.265 402 R C 0.237 176.539 176.300 0.003 0.000 0.985 402 R CA 0.115 56.217 56.100 0.003 0.000 1.097 402 R CB 0.601 30.907 30.300 0.009 0.000 0.931 402 R HN 0.016 nan 8.270 nan 0.000 0.419 403 V N 3.411 123.323 119.914 -0.003 0.000 2.908 403 V HA 0.050 4.170 4.120 0.000 0.000 0.369 403 V C 1.742 177.843 176.094 0.013 0.000 1.259 403 V CA 0.513 62.807 62.300 -0.010 0.000 1.406 403 V CB 0.459 32.251 31.823 -0.050 0.000 1.475 403 V HN 1.086 nan 8.190 nan 0.000 0.587 404 G N 0.781 109.598 108.800 0.028 0.000 3.074 404 G HA2 -0.268 3.692 3.960 0.000 0.000 0.225 404 G HA3 -0.268 3.692 3.960 0.000 0.000 0.225 404 G C 0.679 175.619 174.900 0.066 0.000 1.063 404 G CA 0.953 46.080 45.100 0.044 0.000 0.702 404 G HN 0.556 nan 8.290 nan 0.000 0.653 405 Q N -1.669 118.186 119.800 0.093 0.000 2.313 405 Q HA 0.462 4.802 4.340 0.000 0.000 0.260 405 Q C -2.280 173.855 176.000 0.225 0.000 0.972 405 Q CA -0.840 55.036 55.803 0.121 0.000 0.886 405 Q CB 1.516 30.309 28.738 0.091 0.000 1.373 405 Q HN 0.044 nan 8.270 nan 0.000 0.416 406 F N 6.575 126.522 119.950 -0.005 0.000 2.610 406 F HA 0.558 5.085 4.527 0.000 0.000 0.355 406 F C -1.325 174.448 175.800 -0.046 0.000 1.140 406 F CA -0.824 57.166 58.000 -0.016 0.000 1.037 406 F CB 0.617 39.612 39.000 -0.009 0.000 1.287 406 F HN 0.501 nan 8.300 nan 0.000 0.457 407 I N 1.169 121.635 120.570 -0.174 0.000 3.074 407 I HA 0.598 4.768 4.170 0.000 0.000 0.310 407 I C -1.448 174.505 176.117 -0.275 0.000 1.153 407 I CA -0.883 60.264 61.300 -0.255 0.000 0.993 407 I CB 2.420 40.337 38.000 -0.139 0.000 1.237 407 I HN 0.478 nan 8.210 nan 0.000 0.443 408 E N 3.476 123.521 120.200 -0.257 0.000 2.073 408 E HA 0.256 4.606 4.350 0.000 0.000 0.269 408 E C -1.148 175.362 176.600 -0.150 0.000 0.917 408 E CA -0.712 55.580 56.400 -0.180 0.000 0.757 408 E CB 1.367 30.956 29.700 -0.185 0.000 1.111 408 E HN 0.578 nan 8.360 nan 0.000 0.410 409 K N 4.101 124.429 120.400 -0.119 0.000 2.258 409 K HA 0.221 4.541 4.320 0.000 0.000 0.284 409 K C -0.751 175.709 176.600 -0.233 0.000 1.051 409 K CA -0.561 55.629 56.287 -0.161 0.000 0.923 409 K CB 0.576 32.978 32.500 -0.163 0.000 1.046 409 K HN 0.287 nan 8.250 nan 0.000 0.474 410 R N 3.017 123.380 120.500 -0.228 0.000 2.534 410 R HA 0.246 4.586 4.340 0.000 0.000 0.301 410 R C -0.804 175.318 176.300 -0.297 0.000 0.961 410 R CA -0.819 55.144 56.100 -0.229 0.000 0.871 410 R CB 1.136 31.380 30.300 -0.093 0.000 1.170 410 R HN 0.664 nan 8.270 nan 0.000 0.446 411 H N 2.663 121.755 119.070 0.036 0.000 2.934 411 H HA 0.103 4.659 4.556 0.000 0.000 0.273 411 H C 1.168 176.530 175.328 0.056 0.000 1.121 411 H CA -0.147 55.932 56.048 0.051 0.000 1.451 411 H CB 0.789 30.584 29.762 0.055 0.000 1.469 411 H HN 0.210 nan 8.280 nan 0.000 0.476 412 V N 2.447 122.442 119.914 0.134 0.000 2.331 412 V HA 0.093 4.213 4.120 0.000 0.000 0.242 412 V C 1.307 177.480 176.094 0.132 0.000 1.034 412 V CA 1.566 63.915 62.300 0.083 0.000 1.027 412 V CB -0.127 31.701 31.823 0.009 0.000 0.667 412 V HN 0.829 nan 8.190 nan 0.000 0.457 413 A N -0.240 122.699 122.820 0.198 0.000 2.602 413 A HA 0.775 5.096 4.320 0.000 0.000 0.290 413 A C -1.473 176.404 177.584 0.487 0.000 1.114 413 A CA -0.579 51.653 52.037 0.324 0.000 0.683 413 A CB 1.711 20.896 19.000 0.307 0.000 1.281 413 A HN 0.385 nan 8.150 nan 0.000 0.416 414 Q N 0.511 120.604 119.800 0.487 0.000 2.353 414 Q HA 0.705 5.045 4.340 0.000 0.000 0.275 414 Q C -2.168 173.784 176.000 -0.081 0.000 1.029 414 Q CA -0.697 55.250 55.803 0.241 0.000 0.848 414 Q CB 1.812 30.612 28.738 0.102 0.000 1.390 414 Q HN 0.597 nan 8.270 nan 0.000 0.401 415 L N 3.796 124.739 121.223 -0.468 0.000 2.319 415 L HA 0.464 4.804 4.340 0.000 0.000 0.281 415 L C -0.783 175.941 176.870 -0.244 0.000 1.005 415 L CA -0.973 53.544 54.840 -0.538 0.000 0.828 415 L CB 1.441 42.867 42.059 -1.054 0.000 1.227 415 L HN 0.660 nan 8.230 nan 0.000 0.415 416 L N 5.026 126.196 121.223 -0.087 0.000 2.361 416 L HA 0.184 4.524 4.340 0.000 0.000 0.278 416 L C -0.501 176.391 176.870 0.037 0.000 1.113 416 L CA -0.481 54.364 54.840 0.009 0.000 0.849 416 L CB 0.515 42.647 42.059 0.121 0.000 1.155 416 L HN 0.361 nan 8.230 nan 0.000 0.452 417 L N 5.195 126.416 121.223 -0.005 0.000 2.297 417 L HA 0.240 4.580 4.340 0.000 0.000 0.277 417 L C -0.262 176.637 176.870 0.050 0.000 1.040 417 L CA -0.383 54.470 54.840 0.022 0.000 0.867 417 L CB 0.154 42.185 42.059 -0.047 0.000 1.244 417 L HN 0.314 nan 8.230 nan 0.000 0.433 418 Y N 2.799 123.081 120.300 -0.028 0.000 2.745 418 Y HA 0.051 4.601 4.550 0.000 0.000 0.335 418 Y C 0.258 176.128 175.900 -0.049 0.000 1.212 418 Y CA 0.240 58.275 58.100 -0.108 0.000 1.535 418 Y CB 0.354 38.729 38.460 -0.142 0.000 1.220 418 Y HN 0.591 nan 8.280 nan 0.000 0.531 419 S N 9.229 124.590 115.700 -0.566 0.000 2.060 419 S HA 0.183 4.653 4.470 0.000 0.000 0.156 419 S C -1.827 172.443 174.600 -0.551 0.000 1.690 419 S CA -0.859 57.092 58.200 -0.414 0.000 1.238 419 S CB 0.802 63.902 63.200 -0.166 0.000 1.150 419 S HN 0.655 nan 8.310 nan 0.000 0.437 420 P HA -0.083 nan 4.420 nan 0.000 0.225 420 P C 0.607 177.768 177.300 -0.232 0.000 1.148 420 P CA 0.871 63.641 63.100 -0.552 0.000 0.779 420 P CB 0.131 31.588 31.700 -0.405 0.000 0.780 421 K N -0.679 119.617 120.400 -0.173 0.000 2.525 421 K HA 0.070 4.391 4.320 0.000 0.000 0.192 421 K C 0.396 176.954 176.600 -0.070 0.000 1.029 421 K CA 0.332 56.560 56.287 -0.098 0.000 1.029 421 K CB 0.073 32.524 32.500 -0.082 0.000 0.814 421 K HN 0.257 nan 8.250 nan 0.000 0.503 422 D N -1.211 119.127 120.400 -0.103 0.000 2.523 422 D HA 0.067 4.707 4.640 0.000 0.000 0.236 422 D C 0.508 176.735 176.300 -0.121 0.000 1.094 422 D CA -0.139 53.822 54.000 -0.065 0.000 0.942 422 D CB 2.074 42.851 40.800 -0.039 0.000 1.447 422 D HN -0.101 nan 8.370 nan 0.000 0.479 423 S N -0.457 115.137 115.700 -0.175 0.000 2.489 423 S HA 0.001 4.471 4.470 0.000 0.000 0.228 423 S C 0.388 174.642 174.600 -0.578 0.000 0.995 423 S CA 0.509 58.468 58.200 -0.401 0.000 0.934 423 S CB -0.068 62.796 63.200 -0.561 0.000 0.771 423 S HN 0.423 nan 8.310 nan 0.000 0.522 424 Y N 1.386 121.674 120.300 -0.019 0.000 2.485 424 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 424 Y C 0.087 176.011 175.900 0.039 0.000 0.998 424 Y CA -1.369 56.751 58.100 0.033 0.000 1.059 424 Y CB 1.201 39.729 38.460 0.115 0.000 1.234 424 Y HN 0.012 nan 8.280 nan 0.000 0.461 425 D N 1.106 121.609 120.400 0.171 0.000 2.451 425 D HA 0.492 5.132 4.640 0.000 0.000 0.259 425 D C -0.639 175.705 176.300 0.074 0.000 1.201 425 D CA -0.059 53.984 54.000 0.071 0.000 1.028 425 D CB 1.634 42.452 40.800 0.030 0.000 1.095 425 D HN 0.312 nan 8.370 nan 0.000 0.539 426 V N -2.310 117.575 119.914 -0.049 0.000 3.040 426 V HA 0.583 4.704 4.120 0.000 0.000 0.312 426 V C -0.629 175.381 176.094 -0.139 0.000 1.115 426 V CA -1.040 61.142 62.300 -0.196 0.000 0.998 426 V CB 2.104 33.703 31.823 -0.374 0.000 1.042 426 V HN 0.444 nan 8.190 nan 0.000 0.433 427 K N 2.605 122.905 120.400 -0.166 0.000 2.358 427 K HA 0.682 5.002 4.320 0.000 0.000 0.260 427 K C -1.273 175.272 176.600 -0.091 0.000 0.956 427 K CA -0.692 55.534 56.287 -0.101 0.000 0.834 427 K CB 1.568 34.035 32.500 -0.056 0.000 1.102 427 K HN 0.820 nan 8.250 nan 0.000 0.431 428 I N 3.269 123.787 120.570 -0.088 0.000 2.304 428 I HA 0.159 4.329 4.170 0.000 0.000 0.291 428 I C -0.296 175.878 176.117 0.096 0.000 1.018 428 I CA -0.522 60.786 61.300 0.013 0.000 1.260 428 I CB 1.713 39.717 38.000 0.007 0.000 1.390 428 I HN 0.532 nan 8.210 nan 0.000 0.475 429 S N 6.937 122.757 115.700 0.200 0.000 2.454 429 S HA 0.526 4.996 4.470 0.000 0.000 0.306 429 S C -0.440 174.348 174.600 0.314 0.000 1.100 429 S CA -0.522 57.833 58.200 0.259 0.000 1.087 429 S CB 1.550 64.862 63.200 0.186 0.000 1.019 429 S HN 0.432 nan 8.310 nan 0.000 0.480 430 L N 4.936 126.370 121.223 0.351 0.000 2.301 430 L HA 0.497 4.837 4.340 0.000 0.000 0.278 430 L C -0.721 176.224 176.870 0.125 0.000 1.022 430 L CA -0.304 54.632 54.840 0.160 0.000 0.854 430 L CB 0.353 42.402 42.059 -0.017 0.000 1.226 430 L HN 0.515 nan 8.230 nan 0.000 0.429 431 N N 4.450 123.210 118.700 0.100 0.000 2.471 431 N HA 0.662 5.403 4.740 0.000 0.000 0.288 431 N C -1.237 174.280 175.510 0.012 0.000 1.220 431 N CA -0.446 52.642 53.050 0.063 0.000 0.893 431 N CB 2.299 40.820 38.487 0.057 0.000 1.256 431 N HN 0.394 nan 8.380 nan 0.000 0.534 432 L N 0.714 121.921 121.223 -0.027 0.000 2.385 432 L HA 0.374 4.714 4.340 0.000 0.000 0.273 432 L C -0.143 176.703 176.870 -0.039 0.000 0.990 432 L CA -0.430 54.414 54.840 0.006 0.000 0.821 432 L CB 2.100 44.168 42.059 0.016 0.000 1.279 432 L HN 0.325 nan 8.230 nan 0.000 0.412 433 E N 4.434 124.642 120.200 0.013 0.000 2.042 433 E HA 0.320 4.671 4.350 0.000 0.000 0.260 433 E C -1.054 175.394 176.600 -0.254 0.000 0.975 433 E CA -0.397 55.959 56.400 -0.074 0.000 0.799 433 E CB 0.821 30.521 29.700 -0.001 0.000 1.131 433 E HN 0.398 nan 8.360 nan 0.000 0.423 434 L N 5.294 126.334 121.223 -0.305 0.000 2.315 434 L HA 0.242 4.582 4.340 0.000 0.000 0.283 434 L C -2.136 174.439 176.870 -0.493 0.000 1.089 434 L CA -2.025 52.492 54.840 -0.538 0.000 0.833 434 L CB 0.161 41.989 42.059 -0.384 0.000 1.170 434 L HN 0.174 nan 8.230 nan 0.000 0.442 435 P HA -0.058 nan 4.420 nan 0.000 0.257 435 P C -0.294 176.838 177.300 -0.281 0.000 1.189 435 P CA 0.030 62.923 63.100 -0.346 0.000 0.780 435 P CB 0.245 31.756 31.700 -0.314 0.000 0.772 436 V N 7.474 127.207 119.914 -0.301 0.000 2.673 436 V HA 0.034 4.154 4.120 0.000 0.000 0.303 436 V C -0.789 175.232 176.094 -0.120 0.000 1.046 436 V CA -0.669 61.448 62.300 -0.305 0.000 1.126 436 V CB -0.337 31.098 31.823 -0.647 0.000 0.934 436 V HN 0.614 nan 8.190 nan 0.000 0.487 437 P HA 0.226 nan 4.420 nan 0.000 0.286 437 P C 0.914 178.235 177.300 0.036 0.000 1.293 437 P CA 0.467 63.558 63.100 -0.015 0.000 0.770 437 P CB 0.345 32.036 31.700 -0.015 0.000 1.206 438 D N -0.774 119.650 120.400 0.040 0.000 4.399 438 D HA -0.312 4.328 4.640 0.000 0.000 0.192 438 D C 0.979 177.328 176.300 0.083 0.000 1.389 438 D CA 2.178 56.210 54.000 0.053 0.000 0.883 438 D CB -1.526 39.295 40.800 0.034 0.000 0.872 438 D HN 0.651 nan 8.370 nan 0.000 0.589 439 N N 1.914 120.674 118.700 0.099 0.000 2.328 439 N HA 0.320 5.060 4.740 0.000 0.000 0.290 439 N C -0.510 175.161 175.510 0.269 0.000 1.355 439 N CA 1.186 54.331 53.050 0.158 0.000 1.009 439 N CB -1.140 37.464 38.487 0.195 0.000 1.426 439 N HN 0.764 nan 8.380 nan 0.000 0.488 440 D N 3.626 124.127 120.400 0.169 0.000 2.414 440 D HA 0.086 4.726 4.640 0.000 0.000 0.242 440 D C -1.250 175.139 176.300 0.148 0.000 1.129 440 D CA -1.075 53.013 54.000 0.147 0.000 0.885 440 D CB 0.189 41.018 40.800 0.048 0.000 1.198 440 D HN 0.351 nan 8.370 nan 0.000 0.437 441 P HA -0.112 nan 4.420 nan 0.000 0.213 441 P C -1.306 175.868 177.300 -0.211 0.000 1.170 441 P CA 1.860 64.711 63.100 -0.415 0.000 0.898 441 P CB -0.937 30.439 31.700 -0.539 0.000 0.787 442 P HA -0.131 nan 4.420 nan 0.000 0.215 442 P C 1.433 178.668 177.300 -0.108 0.000 1.157 442 P CA 1.541 64.576 63.100 -0.107 0.000 0.863 442 P CB -0.407 31.250 31.700 -0.072 0.000 0.787 443 E N -1.019 119.123 120.200 -0.097 0.000 2.516 443 E HA -0.099 4.252 4.350 0.000 0.000 0.199 443 E C 1.838 178.315 176.600 -0.205 0.000 1.069 443 E CA 0.621 56.950 56.400 -0.118 0.000 0.876 443 E CB -0.087 29.566 29.700 -0.079 0.000 0.843 443 E HN 0.198 nan 8.360 nan 0.000 0.530 444 K N -1.664 118.525 120.400 -0.351 0.000 2.574 444 K HA 0.057 4.377 4.320 0.000 0.000 0.215 444 K C 0.642 176.796 176.600 -0.744 0.000 1.485 444 K CA 0.018 55.944 56.287 -0.602 0.000 1.006 444 K CB 0.447 32.459 32.500 -0.814 0.000 1.254 444 K HN 0.064 nan 8.250 nan 0.000 0.580 445 Y N 0.702 120.833 120.300 -0.283 0.000 2.522 445 Y HA 0.262 4.812 4.550 0.000 0.000 0.277 445 Y C 1.113 176.760 175.900 -0.423 0.000 1.104 445 Y CA -0.052 57.729 58.100 -0.532 0.000 1.260 445 Y CB 0.579 38.515 38.460 -0.873 0.000 1.151 445 Y HN -0.235 nan 8.280 nan 0.000 0.539 446 K N 0.941 121.254 120.400 -0.146 0.000 2.743 446 K HA 0.021 4.342 4.320 0.000 0.000 0.219 446 K C 0.581 177.161 176.600 -0.034 0.000 1.003 446 K CA 0.845 57.094 56.287 -0.063 0.000 1.156 446 K CB -0.206 32.256 32.500 -0.065 0.000 0.932 446 K HN 0.330 nan 8.250 nan 0.000 0.490 447 S N -1.652 114.025 115.700 -0.038 0.000 2.648 447 S HA 0.134 4.605 4.470 0.000 0.000 0.270 447 S C 0.505 175.116 174.600 0.019 0.000 1.082 447 S CA -0.552 57.636 58.200 -0.020 0.000 1.116 447 S CB 0.652 63.820 63.200 -0.053 0.000 1.040 447 S HN 0.035 nan 8.310 nan 0.000 0.572 448 Q N 1.322 121.153 119.800 0.052 0.000 2.306 448 Q HA 0.547 4.888 4.340 0.000 0.000 0.269 448 Q C -0.889 175.259 176.000 0.246 0.000 1.053 448 Q CA -0.387 55.489 55.803 0.122 0.000 0.879 448 Q CB 1.860 30.660 28.738 0.103 0.000 1.344 448 Q HN 0.182 nan 8.270 nan 0.000 0.464 449 S N 2.929 118.750 115.700 0.201 0.000 2.423 449 S HA 0.239 4.709 4.470 0.000 0.000 0.302 449 S C -2.094 172.611 174.600 0.174 0.000 1.143 449 S CA -0.894 57.410 58.200 0.172 0.000 1.080 449 S CB 0.021 63.281 63.200 0.101 0.000 1.081 449 S HN 0.227 nan 8.310 nan 0.000 0.522 450 P HA 0.077 nan 4.420 nan 0.000 0.268 450 P C 0.771 178.035 177.300 -0.060 0.000 1.208 450 P CA -0.151 62.837 63.100 -0.188 0.000 0.777 450 P CB 0.344 31.786 31.700 -0.430 0.000 0.875 451 I N -1.565 118.969 120.570 -0.059 0.000 3.956 451 I HA 0.238 4.408 4.170 0.000 0.000 0.333 451 I C 0.047 176.151 176.117 -0.022 0.000 1.302 451 I CA -0.006 61.296 61.300 0.004 0.000 1.122 451 I CB 0.171 38.213 38.000 0.069 0.000 1.013 451 I HN 0.267 nan 8.210 nan 0.000 0.405 452 S N 0.126 115.788 115.700 -0.063 0.000 2.563 452 S HA 0.505 4.975 4.470 0.000 0.000 0.279 452 S C -1.121 173.443 174.600 -0.059 0.000 1.155 452 S CA -0.620 57.548 58.200 -0.053 0.000 0.928 452 S CB 1.727 64.883 63.200 -0.072 0.000 1.107 452 S HN 0.407 nan 8.310 nan 0.000 0.462 453 E N 1.620 121.823 120.200 0.006 0.000 2.256 453 E HA 0.610 4.961 4.350 0.000 0.000 0.268 453 E C -1.234 175.449 176.600 0.138 0.000 0.877 453 E CA -0.697 55.739 56.400 0.061 0.000 0.757 453 E CB 1.596 31.341 29.700 0.075 0.000 1.183 453 E HN 0.688 nan 8.360 nan 0.000 0.418 454 R N 2.231 122.788 120.500 0.095 0.000 2.502 454 R HA 0.364 4.704 4.340 0.000 0.000 0.300 454 R C -1.252 175.071 176.300 0.038 0.000 0.984 454 R CA -0.571 55.521 56.100 -0.013 0.000 0.882 454 R CB 2.284 32.553 30.300 -0.052 0.000 1.180 454 R HN 0.452 nan 8.270 nan 0.000 0.444 455 T N 3.305 117.848 114.554 -0.018 0.000 2.837 455 T HA 0.318 4.668 4.350 0.000 0.000 0.285 455 T C -0.405 174.286 174.700 -0.015 0.000 0.984 455 T CA -0.455 61.693 62.100 0.079 0.000 1.049 455 T CB 1.033 70.047 68.868 0.243 0.000 0.947 455 T HN 0.272 nan 8.240 nan 0.000 0.472 456 K N 2.633 123.039 120.400 0.010 0.000 2.483 456 K HA 0.341 4.661 4.320 0.000 0.000 0.256 456 K C -1.079 175.531 176.600 0.016 0.000 0.961 456 K CA -0.811 55.476 56.287 -0.001 0.000 0.873 456 K CB 1.282 33.790 32.500 0.013 0.000 1.107 456 K HN 0.416 nan 8.250 nan 0.000 0.432 457 D N 3.066 123.473 120.400 0.011 0.000 2.329 457 D HA 0.204 4.844 4.640 0.000 0.000 0.232 457 D C -0.910 175.432 176.300 0.070 0.000 1.088 457 D CA -0.411 53.610 54.000 0.036 0.000 0.835 457 D CB 0.720 41.538 40.800 0.030 0.000 1.078 457 D HN 0.427 nan 8.370 nan 0.000 0.495 458 R N 2.834 123.373 120.500 0.065 0.000 2.771 458 R HA 0.672 5.012 4.340 0.000 0.000 0.274 458 R C -1.801 174.525 176.300 0.044 0.000 0.987 458 R CA -0.811 55.337 56.100 0.080 0.000 0.908 458 R CB 1.567 31.907 30.300 0.067 0.000 1.213 458 R HN 0.215 nan 8.270 nan 0.000 0.468 459 V N 1.796 121.734 119.914 0.039 0.000 2.680 459 V HA 0.520 4.640 4.120 0.000 0.000 0.309 459 V C -0.691 175.368 176.094 -0.058 0.000 1.052 459 V CA -0.740 61.524 62.300 -0.061 0.000 0.908 459 V CB 2.145 33.923 31.823 -0.076 0.000 1.001 459 V HN 0.819 nan 8.190 nan 0.000 0.431 460 S N 2.727 118.331 115.700 -0.160 0.000 2.502 460 S HA 0.741 5.211 4.470 0.000 0.000 0.304 460 S C -1.468 173.015 174.600 -0.195 0.000 1.097 460 S CA -0.451 57.715 58.200 -0.056 0.000 1.045 460 S CB 1.141 64.346 63.200 0.009 0.000 1.019 460 S HN 0.543 nan 8.310 nan 0.000 0.481 461 Y N 1.995 122.312 120.300 0.028 0.000 2.334 461 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 461 Y C 0.102 176.149 175.900 0.246 0.000 0.960 461 Y CA -0.836 57.294 58.100 0.051 0.000 1.164 461 Y CB 0.577 38.889 38.460 -0.247 0.000 1.155 461 Y HN 0.472 nan 8.280 nan 0.000 0.478 462 I N 4.374 125.167 120.570 0.372 0.000 2.321 462 I HA 0.160 4.331 4.170 0.000 0.000 0.291 462 I C -0.261 176.056 176.117 0.332 0.000 0.998 462 I CA -0.520 60.965 61.300 0.309 0.000 1.227 462 I CB 0.944 39.038 38.000 0.157 0.000 1.368 462 I HN 0.626 nan 8.210 nan 0.000 0.466 463 H N 7.629 126.807 119.070 0.181 0.000 2.673 463 H HA 0.213 4.769 4.556 0.000 0.000 0.293 463 H C 0.016 175.334 175.328 -0.017 0.000 1.065 463 H CA -0.059 55.958 56.048 -0.051 0.000 1.236 463 H CB 1.104 30.739 29.762 -0.211 0.000 1.389 463 H HN 0.659 nan 8.280 nan 0.000 0.481 464 N N 3.237 121.720 118.700 -0.361 0.000 2.300 464 N HA -0.112 4.628 4.740 0.000 0.000 0.179 464 N C 0.406 175.807 175.510 -0.182 0.000 1.016 464 N CA 0.372 53.321 53.050 -0.170 0.000 0.876 464 N CB 0.437 38.853 38.487 -0.118 0.000 0.979 464 N HN 0.671 nan 8.380 nan 0.000 0.432 465 D N -0.237 119.934 120.400 -0.381 0.000 2.371 465 D HA -0.047 4.593 4.640 0.000 0.000 0.221 465 D C 1.234 177.564 176.300 0.050 0.000 0.986 465 D CA 0.569 54.483 54.000 -0.144 0.000 0.899 465 D CB 0.225 40.909 40.800 -0.193 0.000 0.902 465 D HN 0.337 nan 8.370 nan 0.000 0.530 466 S N -0.988 114.820 115.700 0.180 0.000 2.603 466 S HA 0.079 4.549 4.470 0.000 0.000 0.232 466 S C 1.022 175.719 174.600 0.162 0.000 1.016 466 S CA -0.309 58.014 58.200 0.205 0.000 0.976 466 S CB -0.244 63.109 63.200 0.255 0.000 0.921 466 S HN 0.239 nan 8.310 nan 0.000 0.516 467 C N 1.532 120.905 119.300 0.121 0.000 4.432 467 C HA -0.109 4.351 4.460 0.000 0.000 0.294 467 C C 0.482 175.554 174.990 0.137 0.000 1.398 467 C CA 0.650 59.724 59.018 0.094 0.000 1.988 467 C CB -3.226 24.553 27.740 0.066 0.000 1.251 467 C HN 0.736 nan 8.230 nan 0.000 0.791 468 T N -0.090 114.580 114.554 0.192 0.000 2.893 468 T HA 0.644 4.994 4.350 0.000 0.000 0.291 468 T C -0.265 174.581 174.700 0.243 0.000 1.028 468 T CA -0.615 61.626 62.100 0.235 0.000 0.995 468 T CB 2.166 71.193 68.868 0.265 0.000 1.051 468 T HN 0.582 nan 8.240 nan 0.000 0.470 469 R N 2.450 123.091 120.500 0.235 0.000 2.534 469 R HA 0.649 4.989 4.340 0.000 0.000 0.301 469 R C -1.388 175.059 176.300 0.244 0.000 0.961 469 R CA -0.677 55.565 56.100 0.238 0.000 0.871 469 R CB 0.766 31.172 30.300 0.177 0.000 1.170 469 R HN 0.589 nan 8.270 nan 0.000 0.446 470 I N 3.685 124.420 120.570 0.275 0.000 2.331 470 I HA 0.239 4.409 4.170 0.000 0.000 0.292 470 I C -0.584 175.666 176.117 0.221 0.000 0.998 470 I CA -0.543 60.900 61.300 0.239 0.000 1.267 470 I CB 1.659 39.786 38.000 0.212 0.000 1.386 470 I HN 0.477 nan 8.210 nan 0.000 0.476 471 D N 7.317 127.830 120.400 0.188 0.000 2.308 471 D HA 0.537 5.177 4.640 0.000 0.000 0.242 471 D C -0.499 175.900 176.300 0.165 0.000 1.059 471 D CA -0.089 54.009 54.000 0.164 0.000 0.830 471 D CB 2.268 43.152 40.800 0.140 0.000 1.161 471 D HN 0.240 nan 8.370 nan 0.000 0.494 472 I N 1.756 122.419 120.570 0.156 0.000 2.382 472 I HA 0.245 4.415 4.170 0.000 0.000 0.286 472 I C -0.384 175.904 176.117 0.285 0.000 1.002 472 I CA -0.099 61.291 61.300 0.149 0.000 1.135 472 I CB 1.665 39.629 38.000 -0.059 0.000 1.288 472 I HN 0.090 nan 8.210 nan 0.000 0.448 473 T N 4.857 119.665 114.554 0.425 0.000 2.928 473 T HA 0.375 4.726 4.350 0.000 0.000 0.296 473 T C -0.454 174.324 174.700 0.131 0.000 1.000 473 T CA -0.940 61.340 62.100 0.300 0.000 0.989 473 T CB 1.548 70.500 68.868 0.139 0.000 1.005 473 T HN 0.289 nan 8.240 nan 0.000 0.442 474 K N 1.968 122.371 120.400 0.006 0.000 2.258 474 K HA 0.591 4.911 4.320 0.000 0.000 0.284 474 K C -0.443 176.022 176.600 -0.226 0.000 1.051 474 K CA -0.542 55.556 56.287 -0.315 0.000 0.923 474 K CB 1.176 33.529 32.500 -0.245 0.000 1.046 474 K HN 0.437 nan 8.250 nan 0.000 0.474 475 V N 1.978 121.718 119.914 -0.289 0.000 2.656 475 V HA 0.481 4.601 4.120 0.000 0.000 0.307 475 V C -1.425 174.517 176.094 -0.253 0.000 1.051 475 V CA -0.618 61.559 62.300 -0.205 0.000 0.893 475 V CB 1.989 33.730 31.823 -0.137 0.000 0.999 475 V HN 0.730 nan 8.190 nan 0.000 0.426 476 E N 3.958 123.997 120.200 -0.268 0.000 2.145 476 E HA 0.495 4.845 4.350 0.000 0.000 0.270 476 E C -0.819 175.474 176.600 -0.512 0.000 0.906 476 E CA -0.329 55.847 56.400 -0.373 0.000 0.761 476 E CB 1.180 30.610 29.700 -0.449 0.000 1.116 476 E HN 0.794 nan 8.360 nan 0.000 0.408 477 N N 4.412 122.888 118.700 -0.373 0.000 2.801 477 N HA 0.125 4.865 4.740 0.000 0.000 0.235 477 N C -0.431 174.942 175.510 -0.228 0.000 1.069 477 N CA -0.325 52.564 53.050 -0.268 0.000 0.946 477 N CB 0.320 38.714 38.487 -0.155 0.000 1.212 477 N HN 0.492 nan 8.380 nan 0.000 0.509 488 E N 2.557 122.711 120.200 -0.077 0.000 2.360 488 E HA 0.300 4.650 4.350 0.000 0.000 0.269 488 E C -0.313 176.212 176.600 -0.125 0.000 1.022 488 E CA 0.297 56.648 56.400 -0.080 0.000 0.887 488 E CB 0.846 30.508 29.700 -0.063 0.000 0.990 488 E HN 0.634 nan 8.360 nan 0.000 0.426 489 T N 2.581 117.061 114.554 -0.123 0.000 2.895 489 T HA 0.433 4.784 4.350 0.000 0.000 0.283 489 T C -0.371 174.202 174.700 -0.213 0.000 1.014 489 T CA -0.752 61.231 62.100 -0.195 0.000 1.037 489 T CB 1.509 70.260 68.868 -0.194 0.000 1.006 489 T HN 0.532 nan 8.240 nan 0.000 0.468 490 T N -0.226 114.124 114.554 -0.340 0.000 2.909 490 T HA 0.562 4.912 4.350 0.000 0.000 0.299 490 T C -1.220 173.105 174.700 -0.625 0.000 1.073 490 T CA -0.983 60.940 62.100 -0.295 0.000 0.999 490 T CB 0.947 69.720 68.868 -0.158 0.000 1.098 490 T HN 0.560 nan 8.240 nan 0.000 0.477 491 H N 0.711 119.597 119.070 -0.308 0.000 2.541 491 H HA 0.550 5.106 4.556 0.000 0.000 0.316 491 H C -0.297 174.936 175.328 -0.158 0.000 1.043 491 H CA -0.526 55.195 56.048 -0.544 0.000 1.232 491 H CB 0.864 30.185 29.762 -0.735 0.000 1.406 491 H HN 0.610 nan 8.280 nan 0.000 0.469 492 E N 2.486 122.718 120.200 0.054 0.000 2.187 492 E HA 0.493 4.843 4.350 0.000 0.000 0.268 492 E C -0.902 175.883 176.600 0.309 0.000 0.896 492 E CA -0.957 55.540 56.400 0.163 0.000 0.766 492 E CB 2.802 32.543 29.700 0.069 0.000 1.142 492 E HN 0.198 nan 8.360 nan 0.000 0.408 493 V N 2.947 123.018 119.914 0.261 0.000 2.444 493 V HA 0.347 4.467 4.120 0.000 0.000 0.294 493 V C -0.538 175.752 176.094 0.327 0.000 1.022 493 V CA -0.593 61.867 62.300 0.267 0.000 0.850 493 V CB 1.515 33.432 31.823 0.156 0.000 0.992 493 V HN 0.692 nan 8.190 nan 0.000 0.426 494 E N 4.197 124.551 120.200 0.257 0.000 2.308 494 E HA 0.646 4.996 4.350 0.000 0.000 0.275 494 E C -1.719 175.010 176.600 0.215 0.000 0.890 494 E CA -0.797 55.724 56.400 0.202 0.000 0.754 494 E CB 2.855 32.648 29.700 0.156 0.000 1.207 494 E HN 0.420 nan 8.360 nan 0.000 0.426 495 L N 1.929 123.278 121.223 0.209 0.000 2.329 495 L HA 0.439 4.779 4.340 0.000 0.000 0.279 495 L C -0.378 176.683 176.870 0.318 0.000 1.014 495 L CA -0.235 54.749 54.840 0.240 0.000 0.814 495 L CB 1.654 43.825 42.059 0.187 0.000 1.257 495 L HN 0.473 nan 8.230 nan 0.000 0.424 496 E N 2.478 122.859 120.200 0.302 0.000 2.224 496 E HA 0.460 4.810 4.350 0.000 0.000 0.265 496 E C -1.192 175.528 176.600 0.200 0.000 0.878 496 E CA -0.644 55.896 56.400 0.234 0.000 0.759 496 E CB 2.486 32.278 29.700 0.153 0.000 1.164 496 E HN 0.452 nan 8.360 nan 0.000 0.414 497 I N 2.980 123.570 120.570 0.033 0.000 2.612 497 I HA 0.123 4.293 4.170 0.000 0.000 0.295 497 I C 0.193 176.297 176.117 -0.021 0.000 1.011 497 I CA -0.349 60.919 61.300 -0.053 0.000 1.326 497 I CB 0.800 38.550 38.000 -0.417 0.000 1.427 497 I HN 0.475 nan 8.210 nan 0.000 0.537 498 N N 4.322 123.026 118.700 0.008 0.000 2.416 498 N HA -0.018 4.723 4.740 0.000 0.000 0.265 498 N C 0.643 176.146 175.510 -0.012 0.000 1.195 498 N CA 0.090 53.149 53.050 0.015 0.000 0.943 498 N CB 0.989 39.493 38.487 0.027 0.000 1.115 498 N HN 0.700 nan 8.380 nan 0.000 0.481 499 T N 4.765 119.310 114.554 -0.015 0.000 2.653 499 T HA -0.117 4.233 4.350 0.000 0.000 0.268 499 T C -1.002 173.683 174.700 -0.026 0.000 1.035 499 T CA 1.460 63.542 62.100 -0.030 0.000 1.154 499 T CB -0.729 68.122 68.868 -0.027 0.000 0.862 499 T HN 0.585 nan 8.240 nan 0.000 0.441 500 P HA 0.044 nan 4.420 nan 0.000 0.217 500 P C 1.360 178.663 177.300 0.004 0.000 1.150 500 P CA 1.205 64.299 63.100 -0.012 0.000 0.832 500 P CB -0.167 31.530 31.700 -0.006 0.000 0.787 501 A N -1.133 121.694 122.820 0.011 0.000 2.072 501 A HA -0.052 4.269 4.320 0.000 0.000 0.216 501 A C 1.987 179.599 177.584 0.046 0.000 1.156 501 A CA 0.704 52.757 52.037 0.027 0.000 0.701 501 A CB -1.379 17.636 19.000 0.025 0.000 0.816 501 A HN 0.129 nan 8.150 nan 0.000 0.458 502 L N -0.202 121.038 121.223 0.028 0.000 2.093 502 L HA -0.030 4.310 4.340 0.000 0.000 0.208 502 L C 2.126 179.071 176.870 0.126 0.000 1.085 502 L CA 1.522 56.399 54.840 0.061 0.000 0.755 502 L CB -0.552 41.501 42.059 -0.011 0.000 0.904 502 L HN 0.377 nan 8.230 nan 0.000 0.435 503 L N -0.382 120.869 121.223 0.048 0.000 1.994 503 L HA -0.255 4.085 4.340 0.000 0.000 0.208 503 L C 2.516 179.459 176.870 0.121 0.000 1.071 503 L CA 1.799 56.668 54.840 0.049 0.000 0.745 503 L CB -0.835 41.201 42.059 -0.037 0.000 0.892 503 L HN 0.460 nan 8.230 nan 0.000 0.431 504 N N -0.072 118.671 118.700 0.073 0.000 2.094 504 N HA -0.221 4.520 4.740 0.000 0.000 0.191 504 N C 1.693 177.268 175.510 0.109 0.000 1.023 504 N CA 1.716 54.810 53.050 0.073 0.000 0.857 504 N CB 0.121 38.636 38.487 0.046 0.000 1.013 504 N HN 0.355 nan 8.380 nan 0.000 0.426 505 A N 0.033 122.947 122.820 0.157 0.000 1.970 505 A HA -0.055 4.265 4.320 0.000 0.000 0.216 505 A C 1.931 179.639 177.584 0.206 0.000 1.170 505 A CA 0.378 52.528 52.037 0.187 0.000 0.645 505 A CB -0.767 18.381 19.000 0.246 0.000 0.816 505 A HN 0.419 nan 8.150 nan 0.000 0.447 506 F N 1.441 121.451 119.950 0.099 0.000 2.161 506 F HA -0.199 4.328 4.527 0.000 0.000 0.300 506 F C 1.501 177.327 175.800 0.043 0.000 1.089 506 F CA 2.059 60.027 58.000 -0.053 0.000 1.282 506 F CB -0.003 38.978 39.000 -0.032 0.000 1.010 506 F HN 0.230 nan 8.300 nan 0.000 0.485 507 D N -0.118 120.399 120.400 0.196 0.000 2.224 507 D HA -0.137 4.503 4.640 0.000 0.000 0.205 507 D C 1.220 177.558 176.300 0.063 0.000 0.965 507 D CA 1.133 55.182 54.000 0.083 0.000 0.852 507 D CB -0.620 40.188 40.800 0.014 0.000 0.947 507 D HN 0.475 nan 8.370 nan 0.000 0.494 508 N N 0.046 118.765 118.700 0.031 0.000 2.370 508 N HA 0.148 4.888 4.740 0.000 0.000 0.198 508 N C 1.482 176.964 175.510 -0.045 0.000 1.156 508 N CA -0.262 52.793 53.050 0.008 0.000 0.839 508 N CB 0.467 38.965 38.487 0.019 0.000 0.989 508 N HN 0.079 nan 8.380 nan 0.000 0.468 509 I N 0.677 121.146 120.570 -0.168 0.000 2.179 509 I HA -0.300 3.870 4.170 0.000 0.000 0.242 509 I C 2.457 178.438 176.117 -0.227 0.000 1.088 509 I CA 1.323 62.431 61.300 -0.321 0.000 1.357 509 I CB -0.252 37.315 38.000 -0.722 0.000 1.051 509 I HN 0.353 nan 8.210 nan 0.000 0.409 510 T N -1.437 113.035 114.554 -0.137 0.000 2.777 510 T HA -0.207 4.143 4.350 0.000 0.000 0.266 510 T C 1.734 176.415 174.700 -0.031 0.000 1.040 510 T CA 1.532 63.593 62.100 -0.065 0.000 1.141 510 T CB -0.616 68.290 68.868 0.063 0.000 0.868 510 T HN 0.428 nan 8.240 nan 0.000 0.444 511 N N 1.924 120.617 118.700 -0.011 0.000 2.333 511 N HA -0.098 4.642 4.740 0.000 0.000 0.178 511 N C -0.261 175.241 175.510 -0.013 0.000 1.018 511 N CA 1.328 54.375 53.050 -0.005 0.000 0.882 511 N CB 0.128 38.618 38.487 0.005 0.000 0.984 511 N HN 0.464 nan 8.380 nan 0.000 0.434 512 D N -0.291 120.096 120.400 -0.021 0.000 2.527 512 D HA 0.215 4.855 4.640 0.000 0.000 0.242 512 D C -0.128 176.164 176.300 -0.013 0.000 1.285 512 D CA -0.328 53.664 54.000 -0.014 0.000 0.886 512 D CB 0.823 41.623 40.800 0.000 0.000 1.402 512 D HN -0.138 nan 8.370 nan 0.000 0.528 513 S N 2.034 117.715 115.700 -0.032 0.000 2.419 513 S HA -0.173 4.297 4.470 0.000 0.000 0.235 513 S C 1.627 176.248 174.600 0.035 0.000 1.019 513 S CA 1.354 59.538 58.200 -0.027 0.000 0.982 513 S CB 0.087 63.250 63.200 -0.061 0.000 0.789 513 S HN 0.460 nan 8.310 nan 0.000 0.490 514 K N 0.860 121.271 120.400 0.018 0.000 2.097 514 K HA -0.147 4.173 4.320 0.000 0.000 0.206 514 K C 2.175 178.798 176.600 0.037 0.000 1.049 514 K CA 1.498 57.797 56.287 0.020 0.000 0.933 514 K CB -0.162 32.343 32.500 0.008 0.000 0.717 514 K HN 0.531 nan 8.250 nan 0.000 0.442 515 E N 0.334 120.566 120.200 0.053 0.000 2.077 515 E HA -0.247 4.104 4.350 0.000 0.000 0.193 515 E C 1.923 178.575 176.600 0.087 0.000 0.989 515 E CA 1.089 57.526 56.400 0.062 0.000 0.800 515 E CB -0.116 29.620 29.700 0.060 0.000 0.746 515 E HN 0.434 nan 8.360 nan 0.000 0.452 516 Y N 0.468 120.768 120.300 0.000 0.000 2.243 516 Y HA 0.056 4.606 4.550 0.000 0.000 0.293 516 Y C 2.112 178.024 175.900 0.020 0.000 1.124 516 Y CA 1.503 59.613 58.100 0.017 0.000 1.159 516 Y CB -0.468 37.991 38.460 -0.001 0.000 1.008 516 Y HN 0.126 nan 8.280 nan 0.000 0.527 517 A N -0.697 122.130 122.820 0.011 0.000 1.933 517 A HA -0.138 4.182 4.320 0.000 0.000 0.218 517 A C 2.339 179.869 177.584 -0.089 0.000 1.175 517 A CA 1.937 53.933 52.037 -0.068 0.000 0.628 517 A CB -1.011 17.999 19.000 0.018 0.000 0.814 517 A HN 0.474 nan 8.150 nan 0.000 0.444 518 S N -0.907 114.765 115.700 -0.046 0.000 2.436 518 S HA -0.013 4.457 4.470 0.000 0.000 0.228 518 S C 1.735 176.318 174.600 -0.028 0.000 1.014 518 S CA 0.966 59.151 58.200 -0.025 0.000 0.950 518 S CB -0.203 62.995 63.200 -0.002 0.000 0.784 518 S HN 0.491 nan 8.310 nan 0.000 0.504 519 L N 1.461 122.645 121.223 -0.065 0.000 2.109 519 L HA 0.065 4.405 4.340 0.000 0.000 0.207 519 L C 1.757 178.608 176.870 -0.032 0.000 1.086 519 L CA 1.416 56.229 54.840 -0.044 0.000 0.760 519 L CB -0.306 41.712 42.059 -0.067 0.000 0.910 519 L HN 0.186 nan 8.230 nan 0.000 0.437 520 I N -0.505 119.979 120.570 -0.143 0.000 2.286 520 I HA -0.190 3.980 4.170 0.000 0.000 0.245 520 I C 2.656 178.818 176.117 0.075 0.000 1.104 520 I CA 1.159 62.418 61.300 -0.068 0.000 1.397 520 I CB -1.061 36.804 38.000 -0.225 0.000 1.072 520 I HN 0.323 nan 8.210 nan 0.000 0.417 521 R N 0.171 120.680 120.500 0.014 0.000 2.073 521 R HA -0.189 4.151 4.340 0.000 0.000 0.234 521 R C 2.398 178.725 176.300 0.045 0.000 1.134 521 R CA 2.178 58.291 56.100 0.023 0.000 0.952 521 R CB -0.681 29.619 30.300 0.001 0.000 0.850 521 R HN 0.392 nan 8.270 nan 0.000 0.433 522 T N -0.051 114.538 114.554 0.058 0.000 2.720 522 T HA -0.222 4.128 4.350 0.000 0.000 0.268 522 T C 1.612 176.390 174.700 0.129 0.000 1.037 522 T CA 1.535 63.681 62.100 0.077 0.000 1.144 522 T CB -0.283 68.626 68.868 0.068 0.000 0.864 522 T HN 0.275 nan 8.240 nan 0.000 0.444 523 F N 1.312 121.265 119.950 0.005 0.000 2.146 523 F HA 0.178 4.705 4.527 0.000 0.000 0.298 523 F C 1.897 177.713 175.800 0.027 0.000 1.096 523 F CA 1.070 59.084 58.000 0.024 0.000 1.275 523 F CB -0.428 38.584 39.000 0.019 0.000 1.008 523 F HN 0.179 nan 8.300 nan 0.000 0.480 524 L N 0.123 121.310 121.223 -0.060 0.000 2.056 524 L HA -0.225 4.115 4.340 0.000 0.000 0.207 524 L C 2.274 179.078 176.870 -0.110 0.000 1.078 524 L CA 1.082 55.822 54.840 -0.166 0.000 0.749 524 L CB -1.007 41.023 42.059 -0.049 0.000 0.901 524 L HN 0.120 nan 8.230 nan 0.000 0.433 525 N N 0.498 119.169 118.700 -0.048 0.000 2.036 525 N HA -0.204 4.537 4.740 0.000 0.000 0.195 525 N C 1.617 177.107 175.510 -0.033 0.000 1.037 525 N CA 1.500 54.532 53.050 -0.030 0.000 0.855 525 N CB -0.634 37.846 38.487 -0.012 0.000 1.033 525 N HN 0.317 nan 8.380 nan 0.000 0.423 526 N N 0.343 119.023 118.700 -0.034 0.000 2.084 526 N HA -0.074 4.666 4.740 0.000 0.000 0.190 526 N C 1.833 177.335 175.510 -0.013 0.000 1.030 526 N CA 1.375 54.415 53.050 -0.017 0.000 0.849 526 N CB -0.883 37.620 38.487 0.026 0.000 1.012 526 N HN 0.363 nan 8.380 nan 0.000 0.423 527 G N -0.253 108.490 108.800 -0.095 0.000 2.432 527 G HA2 -0.201 3.760 3.960 0.000 0.000 0.219 527 G HA3 -0.201 3.760 3.960 0.000 0.000 0.219 527 G C 1.588 176.531 174.900 0.071 0.000 1.135 527 G CA 1.288 46.373 45.100 -0.024 0.000 0.767 527 G HN 0.273 nan 8.290 nan 0.000 0.550 528 T N 1.160 115.711 114.554 -0.005 0.000 2.821 528 T HA -0.015 4.335 4.350 0.000 0.000 0.267 528 T C 2.372 177.073 174.700 0.002 0.000 1.046 528 T CA 0.768 62.871 62.100 0.005 0.000 1.139 528 T CB -0.114 68.742 68.868 -0.020 0.000 0.871 528 T HN 0.256 nan 8.240 nan 0.000 0.454 529 I N 0.894 121.462 120.570 -0.003 0.000 2.179 529 I HA -0.153 4.017 4.170 0.000 0.000 0.242 529 I C 2.177 178.270 176.117 -0.040 0.000 1.088 529 I CA 0.873 62.166 61.300 -0.011 0.000 1.357 529 I CB -0.365 37.644 38.000 0.015 0.000 1.051 529 I HN 0.186 nan 8.210 nan 0.000 0.409 530 I N 0.608 121.167 120.570 -0.018 0.000 2.069 530 I HA -0.341 3.830 4.170 0.000 0.000 0.237 530 I C 2.650 178.636 176.117 -0.219 0.000 1.053 530 I CA 1.699 62.931 61.300 -0.113 0.000 1.311 530 I CB -1.516 36.400 38.000 -0.139 0.000 1.030 530 I HN 0.301 nan 8.210 nan 0.000 0.398 531 R N 0.774 121.216 120.500 -0.097 0.000 2.113 531 R HA -0.205 4.135 4.340 0.000 0.000 0.244 531 R C 2.509 178.770 176.300 -0.066 0.000 1.142 531 R CA 1.926 58.009 56.100 -0.029 0.000 0.953 531 R CB -0.136 30.273 30.300 0.181 0.000 0.860 531 R HN 0.342 nan 8.270 nan 0.000 0.438 532 R N -0.254 120.210 120.500 -0.060 0.000 2.115 532 R HA -0.119 4.221 4.340 0.000 0.000 0.226 532 R C 2.260 178.492 176.300 -0.113 0.000 1.100 532 R CA 1.451 57.512 56.100 -0.065 0.000 0.980 532 R CB -0.088 30.179 30.300 -0.055 0.000 0.875 532 R HN 0.077 nan 8.270 nan 0.000 0.445 533 K N 0.555 120.848 120.400 -0.178 0.000 2.116 533 K HA -0.045 4.275 4.320 0.000 0.000 0.203 533 K C 1.773 178.228 176.600 -0.242 0.000 1.052 533 K CA 0.772 56.889 56.287 -0.283 0.000 0.952 533 K CB -0.002 32.200 32.500 -0.497 0.000 0.729 533 K HN -0.050 nan 8.250 nan 0.000 0.446 534 L N 1.126 122.225 121.223 -0.206 0.000 2.042 534 L HA -0.149 4.191 4.340 0.000 0.000 0.210 534 L C 2.167 178.994 176.870 -0.072 0.000 1.076 534 L CA 1.782 56.539 54.840 -0.139 0.000 0.749 534 L CB -1.356 40.654 42.059 -0.081 0.000 0.893 534 L HN 0.241 nan 8.230 nan 0.000 0.432 535 S N -0.442 115.224 115.700 -0.056 0.000 2.355 535 S HA -0.147 4.323 4.470 0.000 0.000 0.222 535 S C 2.091 176.716 174.600 0.042 0.000 1.031 535 S CA 1.373 59.559 58.200 -0.022 0.000 0.993 535 S CB -0.274 62.949 63.200 0.038 0.000 0.859 535 S HN 0.639 nan 8.310 nan 0.000 0.453 536 S N 1.952 117.662 115.700 0.015 0.000 2.400 536 S HA -0.017 4.453 4.470 0.000 0.000 0.232 536 S C 1.653 176.242 174.600 -0.019 0.000 1.025 536 S CA 0.877 59.092 58.200 0.025 0.000 0.993 536 S CB -0.617 62.556 63.200 -0.044 0.000 0.808 536 S HN 0.461 nan 8.310 nan 0.000 0.478 537 L N 1.179 122.353 121.223 -0.082 0.000 2.554 537 L HA 0.169 4.509 4.340 0.000 0.000 0.226 537 L C 2.274 179.081 176.870 -0.104 0.000 1.137 537 L CA 0.484 55.272 54.840 -0.087 0.000 0.863 537 L CB -0.277 41.720 42.059 -0.103 0.000 0.985 537 L HN 0.310 nan 8.230 nan 0.000 0.451 538 S N -1.684 113.916 115.700 -0.167 0.000 2.496 538 S HA 0.082 4.553 4.470 0.000 0.000 0.224 538 S C 0.424 174.725 174.600 -0.499 0.000 0.996 538 S CA 0.267 58.267 58.200 -0.334 0.000 0.927 538 S CB 0.005 62.982 63.200 -0.371 0.000 0.774 538 S HN 0.227 nan 8.310 nan 0.000 0.524 539 Y N 0.000 120.262 120.300 -0.064 0.000 2.660 539 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 539 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 539 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 539 Y HN 0.000 nan 8.280 nan 0.000 0.758