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 2w0r_1_A DATA FIRST_RESID 222 DATA SEQUENCE KREYKEMEGS PEIKSKRRQF HQEIQSGNMR ENVKRSSVVV ADPTHIAIGI DATA SEQUENCE LYKRGETPLP LVTFKYTDAQ VQTVRKIAEE EGVPILQRIP LARALYWDAL DATA SEQUENCE VDHYIPAEQI EATAEVLRWL ER 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 222 K HA 0.000 nan 4.320 nan 0.000 0.191 222 K C 0.000 176.499 176.600 -0.168 0.000 0.988 222 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 222 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 223 R N 1.555 121.891 120.500 -0.273 0.000 2.359 223 R HA 0.161 4.498 4.340 -0.005 0.000 0.231 223 R C -0.181 175.896 176.300 -0.372 0.000 0.913 223 R CA -0.063 55.644 56.100 -0.655 0.000 1.075 223 R CB -0.049 29.590 30.300 -1.103 0.000 1.087 223 R HN 0.267 nan 8.270 nan 0.000 0.515 224 E N 0.829 121.054 120.200 0.043 0.000 2.417 224 E HA -0.143 4.205 4.350 -0.005 0.000 0.261 224 E C 0.242 177.004 176.600 0.270 0.000 1.000 224 E CA -0.073 56.479 56.400 0.254 0.000 0.919 224 E CB 0.370 30.190 29.700 0.200 0.000 0.955 224 E HN 0.179 nan 8.360 nan 0.000 0.455 225 Y N 5.056 125.457 120.300 0.168 0.000 2.242 225 Y HA -0.086 4.461 4.550 -0.005 0.000 0.291 225 Y C 0.356 176.273 175.900 0.028 0.000 1.137 225 Y CA 1.578 59.720 58.100 0.070 0.000 1.181 225 Y CB 0.269 38.774 38.460 0.076 0.000 0.989 225 Y HN 0.690 nan 8.280 nan 0.000 0.527 226 K N 0.996 121.509 120.400 0.188 0.000 3.372 226 K HA -0.203 4.114 4.320 -0.005 0.000 0.272 226 K C 0.518 177.181 176.600 0.105 0.000 1.037 226 K CA 0.480 56.824 56.287 0.094 0.000 0.777 226 K CB -0.922 31.584 32.500 0.011 0.000 1.347 226 K HN 0.497 nan 8.250 nan 0.000 0.460 227 E N 0.551 120.898 120.200 0.245 0.000 2.085 227 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 227 E C 1.458 178.124 176.600 0.111 0.000 0.994 227 E CA 1.277 57.819 56.400 0.236 0.000 0.801 227 E CB -0.076 29.738 29.700 0.190 0.000 0.743 227 E HN 0.515 nan 8.360 nan 0.000 0.453 228 M N 0.614 120.262 119.600 0.080 0.000 2.558 228 M HA 0.099 4.577 4.480 -0.005 0.000 0.255 228 M C 0.894 177.212 176.300 0.030 0.000 1.113 228 M CA 0.450 55.779 55.300 0.048 0.000 1.097 228 M CB -0.354 32.272 32.600 0.042 0.000 1.426 228 M HN 0.015 nan 8.290 nan 0.000 0.488 229 E N -0.339 119.876 120.200 0.025 0.000 2.248 229 E HA 0.465 4.813 4.350 -0.005 0.000 0.272 229 E C 0.609 177.203 176.600 -0.010 0.000 1.008 229 E CA 0.236 56.640 56.400 0.006 0.000 0.856 229 E CB 1.255 30.956 29.700 0.003 0.000 1.120 229 E HN 0.346 nan 8.360 nan 0.000 0.397 230 G N 1.670 110.461 108.800 -0.015 0.000 2.539 230 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.256 230 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.256 230 G C -0.485 174.405 174.900 -0.016 0.000 1.233 230 G CA -0.131 44.955 45.100 -0.023 0.000 0.936 230 G HN 1.039 nan 8.290 nan 0.000 0.571 231 S N -1.138 114.549 115.700 -0.021 0.000 2.618 231 S HA 0.773 5.241 4.470 -0.005 0.000 0.277 231 S C -2.013 172.577 174.600 -0.015 0.000 1.138 231 S CA -0.347 57.844 58.200 -0.014 0.000 0.844 231 S CB 2.441 65.632 63.200 -0.015 0.000 1.127 231 S HN 0.459 nan 8.310 nan 0.000 0.474 232 P HA -0.061 nan 4.420 nan 0.000 0.218 232 P C 0.856 178.150 177.300 -0.010 0.000 1.148 232 P CA 1.333 64.430 63.100 -0.004 0.000 0.822 232 P CB 0.039 31.738 31.700 -0.001 0.000 0.784 233 E N -0.645 119.547 120.200 -0.013 0.000 2.047 233 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 233 E C 2.028 178.615 176.600 -0.022 0.000 0.987 233 E CA 0.945 57.336 56.400 -0.014 0.000 0.799 233 E CB -0.977 28.715 29.700 -0.014 0.000 0.752 233 E HN 0.238 nan 8.360 nan 0.000 0.449 234 I N 0.832 121.384 120.570 -0.031 0.000 2.286 234 I HA -0.304 3.863 4.170 -0.005 0.000 0.248 234 I C 1.997 178.081 176.117 -0.054 0.000 1.115 234 I CA 1.179 62.453 61.300 -0.044 0.000 1.392 234 I CB -0.270 37.700 38.000 -0.050 0.000 1.065 234 I HN 0.083 nan 8.210 nan 0.000 0.418 235 K N 0.812 121.174 120.400 -0.063 0.000 2.063 235 K HA -0.200 4.118 4.320 -0.005 0.000 0.208 235 K C 2.306 178.872 176.600 -0.056 0.000 1.048 235 K CA 2.033 58.264 56.287 -0.095 0.000 0.928 235 K CB -0.282 32.170 32.500 -0.080 0.000 0.713 235 K HN 0.409 nan 8.250 nan 0.000 0.442 236 S N 1.196 116.884 115.700 -0.021 0.000 2.383 236 S HA -0.142 4.326 4.470 -0.005 0.000 0.227 236 S C 1.802 176.406 174.600 0.007 0.000 1.026 236 S CA 1.046 59.247 58.200 0.002 0.000 0.981 236 S CB -0.124 63.084 63.200 0.013 0.000 0.818 236 S HN 0.215 nan 8.310 nan 0.000 0.472 237 K N 0.928 121.327 120.400 -0.002 0.000 2.097 237 K HA 0.068 4.386 4.320 -0.005 0.000 0.205 237 K C 2.652 179.277 176.600 0.042 0.000 1.050 237 K CA 1.122 57.414 56.287 0.009 0.000 0.938 237 K CB -0.169 32.318 32.500 -0.022 0.000 0.718 237 K HN 0.351 nan 8.250 nan 0.000 0.442 238 R N 0.581 121.097 120.500 0.026 0.000 2.075 238 R HA -0.036 4.301 4.340 -0.005 0.000 0.232 238 R C 2.381 178.776 176.300 0.157 0.000 1.126 238 R CA 1.122 57.289 56.100 0.112 0.000 0.963 238 R CB -0.113 30.198 30.300 0.018 0.000 0.858 238 R HN 0.152 nan 8.270 nan 0.000 0.435 239 R N 0.433 120.954 120.500 0.036 0.000 2.073 239 R HA -0.196 4.141 4.340 -0.005 0.000 0.234 239 R C 2.404 178.726 176.300 0.036 0.000 1.134 239 R CA 1.664 57.774 56.100 0.017 0.000 0.952 239 R CB -0.281 30.005 30.300 -0.024 0.000 0.850 239 R HN 0.312 nan 8.270 nan 0.000 0.433 240 Q N -0.075 119.749 119.800 0.040 0.000 2.084 240 Q HA -0.195 4.142 4.340 -0.005 0.000 0.202 240 Q C 1.913 177.935 176.000 0.036 0.000 0.978 240 Q CA 1.570 57.392 55.803 0.033 0.000 0.844 240 Q CB -0.131 28.633 28.738 0.043 0.000 0.898 240 Q HN 0.251 nan 8.270 nan 0.000 0.426 241 F N 0.646 120.545 119.950 -0.086 0.000 2.102 241 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 241 F C 2.127 177.800 175.800 -0.211 0.000 1.105 241 F CA 1.884 59.783 58.000 -0.170 0.000 1.239 241 F CB -0.355 38.490 39.000 -0.259 0.000 0.991 241 F HN 0.225 nan 8.300 nan 0.000 0.474 242 H N -0.628 118.377 119.070 -0.109 0.000 2.423 242 H HA -0.136 4.416 4.556 -0.006 0.000 0.297 242 H C 2.096 177.322 175.328 -0.171 0.000 1.075 242 H CA 1.583 57.531 56.048 -0.167 0.000 1.342 242 H CB -0.416 29.382 29.762 0.061 0.000 1.395 242 H HN 0.363 nan 8.280 nan 0.000 0.530 243 Q N 1.246 121.019 119.800 -0.045 0.000 2.046 243 Q HA -0.117 4.221 4.340 -0.005 0.000 0.200 243 Q C 2.001 177.933 176.000 -0.113 0.000 0.975 243 Q CA 1.336 57.102 55.803 -0.063 0.000 0.836 243 Q CB 0.045 28.752 28.738 -0.052 0.000 0.896 243 Q HN 0.264 nan 8.270 nan 0.000 0.428 244 E N 0.099 120.199 120.200 -0.167 0.000 2.150 244 E HA -0.112 4.236 4.350 -0.005 0.000 0.193 244 E C 1.961 178.423 176.600 -0.230 0.000 0.985 244 E CA 0.897 57.197 56.400 -0.168 0.000 0.814 244 E CB -0.179 29.436 29.700 -0.141 0.000 0.752 244 E HN 0.497 nan 8.360 nan 0.000 0.466 245 I N 0.845 121.168 120.570 -0.412 0.000 3.111 245 I HA -0.108 4.059 4.170 -0.005 0.000 0.272 245 I C 1.140 177.147 176.117 -0.183 0.000 1.268 245 I CA 0.109 61.186 61.300 -0.372 0.000 1.467 245 I CB 0.228 37.833 38.000 -0.658 0.000 1.087 245 I HN -0.001 nan 8.210 nan 0.000 0.467 246 Q N 0.560 120.281 119.800 -0.132 0.000 2.300 246 Q HA -0.066 4.271 4.340 -0.005 0.000 0.280 246 Q C 1.220 177.200 176.000 -0.033 0.000 1.033 246 Q CA 0.551 56.322 55.803 -0.054 0.000 0.903 246 Q CB 0.900 29.624 28.738 -0.024 0.000 1.195 246 Q HN 0.412 nan 8.270 nan 0.000 0.386 247 S N 1.832 117.523 115.700 -0.015 0.000 2.503 247 S HA 0.159 4.627 4.470 -0.005 0.000 0.215 247 S C 0.813 175.419 174.600 0.011 0.000 1.003 247 S CA -0.014 58.182 58.200 -0.006 0.000 0.910 247 S CB 0.365 63.561 63.200 -0.007 0.000 0.790 247 S HN 0.639 nan 8.310 nan 0.000 0.514 248 G N 2.700 111.515 108.800 0.025 0.000 2.483 248 G HA2 0.420 4.377 3.960 -0.005 0.000 0.248 248 G HA3 0.420 4.377 3.960 -0.005 0.000 0.248 248 G C -0.082 174.846 174.900 0.047 0.000 1.248 248 G CA -0.578 44.543 45.100 0.036 0.000 0.838 248 G HN 0.594 nan 8.290 nan 0.000 0.566 249 N N 0.810 119.527 118.700 0.028 0.000 2.405 249 N HA 0.144 4.881 4.740 -0.005 0.000 0.269 249 N C 1.542 177.053 175.510 0.002 0.000 1.249 249 N CA -0.713 52.346 53.050 0.015 0.000 0.974 249 N CB 0.671 39.147 38.487 -0.017 0.000 1.204 249 N HN 0.434 nan 8.380 nan 0.000 0.565 250 M N -0.582 118.967 119.600 -0.084 0.000 2.080 250 M HA -0.149 4.329 4.480 -0.005 0.000 0.260 250 M C 2.160 178.335 176.300 -0.208 0.000 1.068 250 M CA 1.622 56.770 55.300 -0.254 0.000 1.109 250 M CB -0.095 32.165 32.600 -0.566 0.000 1.342 250 M HN 0.701 nan 8.290 nan 0.000 0.405 251 R N 0.128 120.543 120.500 -0.143 0.000 2.081 251 R HA -0.186 4.152 4.340 -0.005 0.000 0.235 251 R C 1.836 178.111 176.300 -0.041 0.000 1.131 251 R CA 2.220 58.265 56.100 -0.093 0.000 0.960 251 R CB -0.254 30.006 30.300 -0.067 0.000 0.856 251 R HN 0.540 nan 8.270 nan 0.000 0.436 252 E N -0.061 120.128 120.200 -0.019 0.000 2.058 252 E HA -0.194 4.154 4.350 -0.005 0.000 0.194 252 E C 1.833 178.463 176.600 0.050 0.000 0.997 252 E CA 1.310 57.719 56.400 0.016 0.000 0.801 252 E CB -0.088 29.625 29.700 0.020 0.000 0.746 252 E HN 0.368 nan 8.360 nan 0.000 0.450 253 N N 0.241 118.973 118.700 0.055 0.000 2.166 253 N HA -0.117 4.620 4.740 -0.005 0.000 0.186 253 N C 1.882 177.521 175.510 0.215 0.000 1.019 253 N CA 0.820 53.961 53.050 0.151 0.000 0.856 253 N CB -0.190 38.392 38.487 0.157 0.000 0.993 253 N HN 0.011 nan 8.380 nan 0.000 0.426 254 V N 1.505 121.440 119.914 0.035 0.000 2.323 254 V HA -0.140 3.977 4.120 -0.005 0.000 0.244 254 V C 2.187 178.373 176.094 0.153 0.000 1.041 254 V CA 1.304 63.685 62.300 0.134 0.000 1.025 254 V CB -0.327 31.481 31.823 -0.024 0.000 0.656 254 V HN 0.267 nan 8.190 nan 0.000 0.451 255 K N 0.530 120.979 120.400 0.082 0.000 2.103 255 K HA -0.206 4.112 4.320 -0.005 0.000 0.207 255 K C 2.146 178.798 176.600 0.086 0.000 1.048 255 K CA 1.741 58.070 56.287 0.070 0.000 0.930 255 K CB -0.238 32.287 32.500 0.041 0.000 0.716 255 K HN 0.555 nan 8.250 nan 0.000 0.444 256 R N 0.274 120.838 120.500 0.106 0.000 2.310 256 R HA 0.112 4.449 4.340 -0.005 0.000 0.202 256 R C 0.048 176.419 176.300 0.117 0.000 0.933 256 R CA 0.136 56.295 56.100 0.098 0.000 1.054 256 R CB 0.220 30.573 30.300 0.088 0.000 0.985 256 R HN -0.153 nan 8.270 nan 0.000 0.489 257 S N 0.555 116.352 115.700 0.162 0.000 2.610 257 S HA 0.193 4.660 4.470 -0.005 0.000 0.273 257 S C 0.508 175.184 174.600 0.127 0.000 1.274 257 S CA -0.773 57.521 58.200 0.157 0.000 1.023 257 S CB 1.951 65.294 63.200 0.238 0.000 0.962 257 S HN 0.190 nan 8.310 nan 0.000 0.523 258 S N 0.401 116.170 115.700 0.114 0.000 2.439 258 S HA 0.186 4.654 4.470 -0.005 0.000 0.224 258 S C 0.420 175.103 174.600 0.138 0.000 1.029 258 S CA 0.054 58.325 58.200 0.118 0.000 0.946 258 S CB 0.193 63.472 63.200 0.132 0.000 0.797 258 S HN 0.559 nan 8.310 nan 0.000 0.504 259 V N 0.898 120.889 119.914 0.129 0.000 3.167 259 V HA 0.511 4.628 4.120 -0.005 0.000 0.293 259 V C -2.031 174.110 176.094 0.079 0.000 1.379 259 V CA -0.717 61.663 62.300 0.133 0.000 1.019 259 V CB 2.231 34.148 31.823 0.157 0.000 1.115 259 V HN -0.026 nan 8.190 nan 0.000 0.442 260 V N 5.062 125.026 119.914 0.084 0.000 2.555 260 V HA 0.643 4.761 4.120 -0.005 0.000 0.302 260 V C -0.409 175.689 176.094 0.005 0.000 1.038 260 V CA -0.592 61.739 62.300 0.053 0.000 0.887 260 V CB 1.847 33.786 31.823 0.193 0.000 0.991 260 V HN 0.682 nan 8.190 nan 0.000 0.434 261 V N 3.386 123.278 119.914 -0.038 0.000 2.483 261 V HA 0.920 5.038 4.120 -0.005 0.000 0.295 261 V C 0.260 176.343 176.094 -0.019 0.000 1.035 261 V CA -0.294 61.978 62.300 -0.046 0.000 0.896 261 V CB 1.481 33.266 31.823 -0.062 0.000 0.986 261 V HN 1.073 nan 8.190 nan 0.000 0.447 262 A N 2.797 125.606 122.820 -0.017 0.000 2.498 262 A HA 0.754 5.071 4.320 -0.005 0.000 0.298 262 A C -1.383 176.200 177.584 -0.001 0.000 1.075 262 A CA -0.537 51.504 52.037 0.007 0.000 0.714 262 A CB 1.859 20.876 19.000 0.029 0.000 1.299 262 A HN 0.717 nan 8.150 nan 0.000 0.407 263 D N 2.101 122.511 120.400 0.016 0.000 2.460 263 D HA 0.458 5.095 4.640 -0.005 0.000 0.232 263 D C -2.513 173.830 176.300 0.073 0.000 1.079 263 D CA -1.810 52.215 54.000 0.042 0.000 0.864 263 D CB 1.324 42.145 40.800 0.036 0.000 1.048 263 D HN 0.189 nan 8.370 nan 0.000 0.523 264 P HA 0.004 nan 4.420 nan 0.000 0.262 264 P C 0.556 177.826 177.300 -0.051 0.000 1.182 264 P CA 0.635 63.739 63.100 0.006 0.000 0.761 264 P CB 0.349 32.049 31.700 -0.001 0.000 0.795 265 T N -0.784 113.695 114.554 -0.126 0.000 6.974 265 T HA -0.251 4.096 4.350 -0.005 0.000 0.287 265 T C 0.720 175.149 174.700 -0.453 0.000 2.146 265 T CA 1.544 63.475 62.100 -0.282 0.000 3.451 265 T CB -2.564 66.098 68.868 -0.344 0.000 1.630 265 T HN 0.651 nan 8.240 nan 0.000 1.173 266 H N 0.645 119.683 119.070 -0.053 0.000 2.067 266 H HA 0.555 5.108 4.556 -0.005 0.000 0.220 266 H C 1.189 176.432 175.328 -0.142 0.000 0.883 266 H CA 1.005 56.995 56.048 -0.097 0.000 1.042 266 H CB 0.835 30.533 29.762 -0.106 0.000 1.305 266 H HN 0.769 nan 8.280 nan 0.000 0.430 267 I N -1.042 119.537 120.570 0.015 0.000 2.752 267 I HA 0.745 4.912 4.170 -0.005 0.000 0.295 267 I C -1.316 174.828 176.117 0.045 0.000 1.219 267 I CA -1.395 59.879 61.300 -0.043 0.000 1.030 267 I CB 2.777 40.657 38.000 -0.200 0.000 1.259 267 I HN 0.010 nan 8.210 nan 0.000 0.423 268 A N 6.502 129.403 122.820 0.135 0.000 2.359 268 A HA 0.861 5.179 4.320 -0.005 0.000 0.303 268 A C -0.970 176.739 177.584 0.209 0.000 1.066 268 A CA -0.524 51.644 52.037 0.218 0.000 0.730 268 A CB 1.345 20.561 19.000 0.359 0.000 1.211 268 A HN 0.588 nan 8.150 nan 0.000 0.439 269 I N 2.365 122.917 120.570 -0.031 0.000 2.433 269 I HA 0.461 4.628 4.170 -0.005 0.000 0.292 269 I C 0.762 176.474 176.117 -0.676 0.000 1.001 269 I CA -0.297 60.808 61.300 -0.325 0.000 1.119 269 I CB 1.230 39.125 38.000 -0.174 0.000 1.289 269 I HN 0.737 nan 8.210 nan 0.000 0.438 270 G N 6.717 114.616 108.800 -1.501 0.000 2.377 270 G HA2 0.620 4.577 3.960 -0.005 0.000 0.299 270 G HA3 0.620 4.577 3.960 -0.005 0.000 0.299 270 G C -0.527 174.100 174.900 -0.456 0.000 1.150 270 G CA -0.283 44.115 45.100 -1.171 0.000 0.847 270 G HN 0.381 nan 8.290 nan 0.000 0.501 271 I N 2.027 122.484 120.570 -0.188 0.000 2.466 271 I HA 0.315 4.482 4.170 -0.005 0.000 0.289 271 I C -0.886 175.255 176.117 0.040 0.000 1.026 271 I CA -0.860 60.410 61.300 -0.050 0.000 1.078 271 I CB 1.686 39.677 38.000 -0.016 0.000 1.249 271 I HN 0.318 nan 8.210 nan 0.000 0.429 272 L N 8.412 129.683 121.223 0.079 0.000 2.313 272 L HA 0.554 4.891 4.340 -0.005 0.000 0.283 272 L C -1.724 175.266 176.870 0.200 0.000 1.013 272 L CA -0.357 54.553 54.840 0.117 0.000 0.816 272 L CB 1.381 43.493 42.059 0.089 0.000 1.236 272 L HN 0.472 nan 8.230 nan 0.000 0.419 273 Y N 5.216 125.545 120.300 0.049 0.000 2.332 273 Y HA 0.589 5.136 4.550 -0.005 0.000 0.325 273 Y C -1.470 174.452 175.900 0.037 0.000 1.054 273 Y CA -0.780 57.346 58.100 0.044 0.000 1.119 273 Y CB 1.241 39.723 38.460 0.036 0.000 1.168 273 Y HN 0.521 nan 8.280 nan 0.000 0.439 274 K N 6.236 126.264 120.400 -0.619 0.000 2.579 274 K HA 0.306 4.623 4.320 -0.005 0.000 0.250 274 K C -0.681 175.545 176.600 -0.623 0.000 0.952 274 K CA -0.912 55.075 56.287 -0.502 0.000 0.857 274 K CB 2.327 34.704 32.500 -0.204 0.000 1.123 274 K HN 0.829 nan 8.250 nan 0.000 0.433 275 R N 0.312 120.433 120.500 -0.632 0.000 2.523 275 R HA -0.036 4.302 4.340 -0.005 0.000 0.281 275 R C 0.940 177.131 176.300 -0.182 0.000 0.969 275 R CA 2.132 58.020 56.100 -0.353 0.000 1.093 275 R CB -0.027 30.181 30.300 -0.155 0.000 0.917 275 R HN 0.939 nan 8.270 nan 0.000 0.408 276 G N 2.701 111.433 108.800 -0.113 0.000 2.234 276 G HA2 -0.364 3.594 3.960 -0.005 0.000 0.260 276 G HA3 -0.364 3.594 3.960 -0.005 0.000 0.260 276 G C 0.640 175.507 174.900 -0.054 0.000 0.987 276 G CA 0.631 45.694 45.100 -0.062 0.000 0.625 276 G HN 0.724 nan 8.290 nan 0.000 0.532 277 E N 0.012 120.163 120.200 -0.082 0.000 2.306 277 E HA 0.166 4.514 4.350 -0.005 0.000 0.201 277 E C 0.937 177.532 176.600 -0.008 0.000 0.874 277 E CA 1.037 57.410 56.400 -0.044 0.000 0.972 277 E CB 0.476 30.142 29.700 -0.056 0.000 0.957 277 E HN 0.608 nan 8.360 nan 0.000 0.492 278 T N -0.322 114.207 114.554 -0.041 0.000 2.772 278 T HA 0.380 4.727 4.350 -0.005 0.000 0.288 278 T C -2.279 172.440 174.700 0.032 0.000 0.994 278 T CA -2.056 60.082 62.100 0.063 0.000 0.951 278 T CB 1.586 70.526 68.868 0.120 0.000 0.933 278 T HN -0.154 nan 8.240 nan 0.000 0.447 279 P HA 0.123 nan 4.420 nan 0.000 0.218 279 P C -0.102 177.105 177.300 -0.155 0.000 1.149 279 P CA 0.702 63.720 63.100 -0.137 0.000 0.817 279 P CB 0.205 31.746 31.700 -0.265 0.000 0.785 280 L N -2.940 118.107 121.223 -0.292 0.000 2.409 280 L HA 0.469 4.806 4.340 -0.005 0.000 0.255 280 L C -2.720 174.247 176.870 0.161 0.000 1.027 280 L CA -2.984 51.767 54.840 -0.149 0.000 0.834 280 L CB 2.399 44.243 42.059 -0.358 0.000 1.426 280 L HN -0.437 nan 8.230 nan 0.000 0.411 281 P HA 0.099 nan 4.420 nan 0.000 0.266 281 P C -1.159 176.305 177.300 0.275 0.000 1.195 281 P CA -0.023 63.211 63.100 0.223 0.000 0.768 281 P CB 0.559 32.285 31.700 0.044 0.000 0.838 282 L N 4.336 125.704 121.223 0.243 0.000 2.329 282 L HA 0.396 4.734 4.340 -0.005 0.000 0.279 282 L C -0.855 176.052 176.870 0.062 0.000 1.014 282 L CA -0.737 54.202 54.840 0.165 0.000 0.814 282 L CB 1.768 43.898 42.059 0.118 0.000 1.257 282 L HN 0.027 nan 8.230 nan 0.000 0.424 283 V N 4.087 124.017 119.914 0.028 0.000 2.455 283 V HA 0.189 4.306 4.120 -0.005 0.000 0.273 283 V C 1.160 177.226 176.094 -0.046 0.000 1.045 283 V CA 0.550 62.826 62.300 -0.040 0.000 0.976 283 V CB 0.828 32.633 31.823 -0.030 0.000 0.993 283 V HN 1.022 nan 8.190 nan 0.000 0.475 284 T N 1.343 115.840 114.554 -0.095 0.000 3.040 284 T HA 0.276 4.624 4.350 -0.005 0.000 0.252 284 T C 0.084 174.850 174.700 0.109 0.000 1.064 284 T CA 0.255 62.364 62.100 0.016 0.000 1.110 284 T CB 0.102 69.031 68.868 0.101 0.000 0.921 284 T HN 0.645 nan 8.240 nan 0.000 0.480 285 F N -0.608 119.314 119.950 -0.046 0.000 2.770 285 F HA 0.763 5.290 4.527 0.000 0.000 0.313 285 F C -2.148 173.528 175.800 -0.207 0.000 1.154 285 F CA -1.732 56.166 58.000 -0.170 0.000 0.923 285 F CB 1.374 40.270 39.000 -0.173 0.000 1.301 285 F HN -0.275 nan 8.300 nan 0.000 0.449 286 K N 1.751 122.119 120.400 -0.054 0.000 2.443 286 K HA 0.604 4.921 4.320 -0.005 0.000 0.252 286 K C -2.199 174.263 176.600 -0.231 0.000 0.933 286 K CA -0.784 55.497 56.287 -0.010 0.000 0.792 286 K CB 2.540 35.047 32.500 0.013 0.000 1.185 286 K HN 0.654 nan 8.250 nan 0.000 0.425 287 Y N 0.057 120.549 120.300 0.320 0.000 2.512 287 Y HA 0.412 4.958 4.550 -0.007 0.000 0.348 287 Y C 0.294 176.246 175.900 0.085 0.000 0.990 287 Y CA -0.785 57.409 58.100 0.157 0.000 1.033 287 Y CB 2.505 41.007 38.460 0.071 0.000 1.259 287 Y HN 0.661 nan 8.280 nan 0.000 0.461 288 T N -1.704 112.967 114.554 0.195 0.000 2.901 288 T HA 0.592 4.939 4.350 -0.005 0.000 0.293 288 T C -0.574 174.142 174.700 0.026 0.000 1.084 288 T CA -0.596 61.527 62.100 0.038 0.000 1.008 288 T CB 2.350 71.188 68.868 -0.050 0.000 1.170 288 T HN 0.649 nan 8.240 nan 0.000 0.509 289 D N 0.749 121.134 120.400 -0.025 0.000 3.608 289 D HA -0.303 4.334 4.640 -0.005 0.000 0.152 289 D C 1.782 178.052 176.300 -0.049 0.000 0.971 289 D CA 1.955 55.925 54.000 -0.051 0.000 1.072 289 D CB -1.414 39.371 40.800 -0.026 0.000 0.507 289 D HN 1.000 nan 8.370 nan 0.000 0.520 290 A N 0.229 123.024 122.820 -0.042 0.000 2.070 290 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 290 A C 2.123 179.678 177.584 -0.048 0.000 1.159 290 A CA 2.276 54.284 52.037 -0.047 0.000 0.656 290 A CB -0.452 18.523 19.000 -0.042 0.000 0.800 290 A HN 0.480 nan 8.150 nan 0.000 0.453 291 Q N -0.464 119.317 119.800 -0.032 0.000 2.226 291 Q HA -0.114 4.223 4.340 -0.005 0.000 0.204 291 Q C 1.945 177.904 176.000 -0.068 0.000 0.975 291 Q CA 1.412 57.173 55.803 -0.070 0.000 0.866 291 Q CB -0.376 28.351 28.738 -0.018 0.000 0.915 291 Q HN 0.541 nan 8.270 nan 0.000 0.440 292 V N 1.044 120.953 119.914 -0.008 0.000 2.407 292 V HA -0.307 3.810 4.120 -0.005 0.000 0.248 292 V C 2.050 178.131 176.094 -0.021 0.000 1.055 292 V CA 1.924 64.232 62.300 0.014 0.000 1.049 292 V CB -0.563 31.270 31.823 0.016 0.000 0.662 292 V HN 0.385 nan 8.190 nan 0.000 0.455 293 Q N -0.157 119.617 119.800 -0.044 0.000 2.096 293 Q HA -0.194 4.144 4.340 -0.005 0.000 0.204 293 Q C 2.349 178.313 176.000 -0.060 0.000 0.982 293 Q CA 2.279 58.053 55.803 -0.047 0.000 0.850 293 Q CB -0.424 28.283 28.738 -0.050 0.000 0.901 293 Q HN 0.667 nan 8.270 nan 0.000 0.422 294 T N 0.147 114.646 114.554 -0.091 0.000 2.812 294 T HA -0.078 4.269 4.350 -0.005 0.000 0.264 294 T C 2.022 176.637 174.700 -0.140 0.000 1.042 294 T CA 1.038 63.064 62.100 -0.123 0.000 1.140 294 T CB -0.217 68.551 68.868 -0.166 0.000 0.870 294 T HN 0.031 nan 8.240 nan 0.000 0.445 295 V N 1.725 121.546 119.914 -0.155 0.000 2.332 295 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 295 V C 2.661 178.734 176.094 -0.035 0.000 1.055 295 V CA 1.701 63.924 62.300 -0.129 0.000 1.038 295 V CB -0.573 31.223 31.823 -0.045 0.000 0.651 295 V HN 0.399 nan 8.190 nan 0.000 0.450 296 R N -0.155 120.337 120.500 -0.012 0.000 2.081 296 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 296 R C 2.486 178.783 176.300 -0.004 0.000 1.131 296 R CA 1.570 57.675 56.100 0.008 0.000 0.960 296 R CB -0.368 29.935 30.300 0.004 0.000 0.856 296 R HN 0.446 nan 8.270 nan 0.000 0.436 297 K N 1.242 121.627 120.400 -0.026 0.000 2.026 297 K HA -0.139 4.178 4.320 -0.005 0.000 0.208 297 K C 2.039 178.623 176.600 -0.026 0.000 1.048 297 K CA 1.431 57.702 56.287 -0.027 0.000 0.929 297 K CB -0.085 32.391 32.500 -0.040 0.000 0.713 297 K HN 0.109 nan 8.250 nan 0.000 0.439 298 I N 1.187 121.730 120.570 -0.046 0.000 2.226 298 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 298 I C 2.563 178.673 176.117 -0.010 0.000 1.100 298 I CA 1.220 62.493 61.300 -0.045 0.000 1.374 298 I CB -0.416 37.531 38.000 -0.089 0.000 1.057 298 I HN 0.235 nan 8.210 nan 0.000 0.413 299 A N 0.268 123.094 122.820 0.010 0.000 1.908 299 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 299 A C 2.370 179.981 177.584 0.045 0.000 1.181 299 A CA 1.859 53.925 52.037 0.049 0.000 0.627 299 A CB -0.575 18.474 19.000 0.081 0.000 0.818 299 A HN 0.436 nan 8.150 nan 0.000 0.445 300 E N 0.343 120.562 120.200 0.031 0.000 2.051 300 E HA -0.216 4.131 4.350 -0.005 0.000 0.192 300 E C 1.860 178.473 176.600 0.022 0.000 0.991 300 E CA 1.674 58.092 56.400 0.029 0.000 0.799 300 E CB -0.285 29.427 29.700 0.020 0.000 0.748 300 E HN 0.759 nan 8.360 nan 0.000 0.449 301 E N -0.024 120.183 120.200 0.011 0.000 2.118 301 E HA -0.164 4.183 4.350 -0.005 0.000 0.195 301 E C 1.677 178.284 176.600 0.012 0.000 0.992 301 E CA 0.974 57.377 56.400 0.006 0.000 0.804 301 E CB 0.064 29.761 29.700 -0.006 0.000 0.741 301 E HN 0.204 nan 8.360 nan 0.000 0.458 302 E N -0.692 119.519 120.200 0.019 0.000 2.474 302 E HA 0.067 4.415 4.350 -0.005 0.000 0.195 302 E C 0.842 177.465 176.600 0.037 0.000 1.039 302 E CA 0.485 56.900 56.400 0.026 0.000 0.881 302 E CB 1.003 30.720 29.700 0.028 0.000 0.970 302 E HN 0.321 nan 8.360 nan 0.000 0.486 303 G N 1.555 110.380 108.800 0.042 0.000 2.246 303 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.273 303 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.273 303 G C 0.167 175.109 174.900 0.070 0.000 1.055 303 G CA 0.403 45.533 45.100 0.050 0.000 0.851 303 G HN 0.141 nan 8.290 nan 0.000 0.500 304 V N 2.137 122.101 119.914 0.084 0.000 2.370 304 V HA 0.458 4.576 4.120 -0.005 0.000 0.279 304 V C -1.296 174.877 176.094 0.131 0.000 1.029 304 V CA -1.636 60.731 62.300 0.112 0.000 0.870 304 V CB 1.661 33.559 31.823 0.126 0.000 0.984 304 V HN 0.262 nan 8.190 nan 0.000 0.451 305 P HA 0.298 nan 4.420 nan 0.000 0.271 305 P C -0.578 176.812 177.300 0.149 0.000 1.216 305 P CA -0.021 63.205 63.100 0.210 0.000 0.776 305 P CB 1.386 33.322 31.700 0.394 0.000 0.881 306 I N 3.115 123.740 120.570 0.091 0.000 2.433 306 I HA 0.375 4.542 4.170 -0.005 0.000 0.292 306 I C -1.063 175.015 176.117 -0.066 0.000 1.001 306 I CA -1.187 60.133 61.300 0.034 0.000 1.119 306 I CB 1.013 39.047 38.000 0.056 0.000 1.289 306 I HN 0.147 nan 8.210 nan 0.000 0.438 307 L N 6.482 127.629 121.223 -0.127 0.000 2.362 307 L HA 0.452 4.789 4.340 -0.005 0.000 0.271 307 L C -0.400 176.382 176.870 -0.147 0.000 1.002 307 L CA -0.714 53.984 54.840 -0.236 0.000 0.818 307 L CB 1.891 43.714 42.059 -0.392 0.000 1.298 307 L HN 0.569 nan 8.230 nan 0.000 0.420 308 Q N 3.598 123.313 119.800 -0.142 0.000 2.323 308 Q HA 0.221 4.558 4.340 -0.005 0.000 0.257 308 Q C -0.987 174.953 176.000 -0.101 0.000 1.022 308 Q CA -0.296 55.453 55.803 -0.091 0.000 0.919 308 Q CB 0.483 29.180 28.738 -0.068 0.000 1.220 308 Q HN 0.401 nan 8.270 nan 0.000 0.427 309 R N 5.533 125.987 120.500 -0.076 0.000 2.629 309 R HA 0.229 4.567 4.340 -0.005 0.000 0.275 309 R C 0.321 176.597 176.300 -0.041 0.000 1.719 309 R CA -0.126 55.934 56.100 -0.067 0.000 1.472 309 R CB 0.311 30.564 30.300 -0.079 0.000 1.237 309 R HN 0.811 nan 8.270 nan 0.000 0.589 310 I N 2.226 122.778 120.570 -0.030 0.000 2.113 310 I HA -0.145 4.022 4.170 -0.005 0.000 0.238 310 I C -0.559 175.552 176.117 -0.010 0.000 1.070 310 I CA 1.225 62.514 61.300 -0.018 0.000 1.332 310 I CB -0.730 37.263 38.000 -0.013 0.000 1.044 310 I HN 0.173 nan 8.210 nan 0.000 0.402 311 P HA -0.170 nan 4.420 nan 0.000 0.217 311 P C 1.858 179.168 177.300 0.016 0.000 1.150 311 P CA 1.247 64.355 63.100 0.014 0.000 0.832 311 P CB -0.055 31.650 31.700 0.009 0.000 0.787 312 L N 0.081 121.301 121.223 -0.005 0.000 2.027 312 L HA -0.039 4.298 4.340 -0.005 0.000 0.206 312 L C 2.371 179.236 176.870 -0.008 0.000 1.074 312 L CA 2.089 56.922 54.840 -0.010 0.000 0.745 312 L CB -1.586 40.455 42.059 -0.029 0.000 0.898 312 L HN -0.100 nan 8.230 nan 0.000 0.433 313 A N -0.434 122.376 122.820 -0.018 0.000 1.933 313 A HA -0.207 4.111 4.320 -0.005 0.000 0.218 313 A C 2.418 179.992 177.584 -0.016 0.000 1.175 313 A CA 1.769 53.793 52.037 -0.022 0.000 0.628 313 A CB -0.525 18.458 19.000 -0.028 0.000 0.814 313 A HN 0.514 nan 8.150 nan 0.000 0.444 314 R N -0.625 119.870 120.500 -0.008 0.000 2.075 314 R HA -0.032 4.306 4.340 -0.005 0.000 0.232 314 R C 2.504 178.863 176.300 0.099 0.000 1.126 314 R CA 1.165 57.264 56.100 -0.002 0.000 0.963 314 R CB -0.442 29.902 30.300 0.073 0.000 0.858 314 R HN 0.502 nan 8.270 nan 0.000 0.435 315 A N 1.214 124.113 122.820 0.131 0.000 1.898 315 A HA -0.106 4.212 4.320 -0.005 0.000 0.216 315 A C 2.164 179.820 177.584 0.120 0.000 1.181 315 A CA 1.105 53.245 52.037 0.171 0.000 0.620 315 A CB -0.481 18.577 19.000 0.097 0.000 0.819 315 A HN 0.165 nan 8.150 nan 0.000 0.442 316 L N -2.231 119.021 121.223 0.048 0.000 2.093 316 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 316 L C 2.546 179.413 176.870 -0.005 0.000 1.085 316 L CA 1.521 56.369 54.840 0.014 0.000 0.755 316 L CB -0.626 41.421 42.059 -0.020 0.000 0.904 316 L HN 0.570 nan 8.230 nan 0.000 0.435 317 Y N -0.160 120.039 120.300 -0.169 0.000 2.128 317 Y HA -0.294 4.252 4.550 -0.006 0.000 0.284 317 Y C 2.147 177.897 175.900 -0.250 0.000 1.154 317 Y CA 1.668 59.584 58.100 -0.306 0.000 1.149 317 Y CB -0.427 37.694 38.460 -0.565 0.000 0.976 317 Y HN 0.067 nan 8.280 nan 0.000 0.505 318 W N 0.067 121.400 121.300 0.054 0.000 2.418 318 W HA -0.094 4.564 4.660 -0.003 0.000 0.292 318 W C 1.782 178.276 176.519 -0.042 0.000 1.213 318 W CA 0.826 58.160 57.345 -0.018 0.000 1.283 318 W CB 0.024 29.527 29.460 0.072 0.000 1.119 318 W HN 0.038 nan 8.180 nan 0.000 0.542 319 D N -0.874 119.655 120.400 0.215 0.000 2.422 319 D HA 0.153 4.790 4.640 -0.005 0.000 0.218 319 D C 0.840 177.277 176.300 0.228 0.000 1.047 319 D CA 0.342 54.462 54.000 0.201 0.000 0.885 319 D CB -0.471 40.429 40.800 0.167 0.000 1.035 319 D HN -0.112 nan 8.370 nan 0.000 0.502 320 A N 0.739 123.638 122.820 0.131 0.000 2.351 320 A HA 0.434 4.751 4.320 -0.005 0.000 0.257 320 A C -0.340 177.329 177.584 0.141 0.000 1.087 320 A CA -0.184 51.964 52.037 0.185 0.000 0.798 320 A CB 0.315 19.349 19.000 0.056 0.000 1.033 320 A HN 0.052 nan 8.150 nan 0.000 0.488 321 L N 1.909 123.237 121.223 0.176 0.000 2.295 321 L HA 0.352 4.689 4.340 -0.005 0.000 0.285 321 L C 0.192 177.105 176.870 0.072 0.000 1.035 321 L CA -0.002 54.834 54.840 -0.006 0.000 0.806 321 L CB 1.483 43.337 42.059 -0.342 0.000 1.214 321 L HN 0.471 nan 8.230 nan 0.000 0.426 322 V N 3.255 123.205 119.914 0.060 0.000 2.872 322 V HA 0.048 4.166 4.120 -0.005 0.000 0.307 322 V C 0.408 176.587 176.094 0.142 0.000 1.072 322 V CA 0.000 62.340 62.300 0.067 0.000 1.148 322 V CB 0.375 32.215 31.823 0.029 0.000 0.954 322 V HN 0.898 nan 8.190 nan 0.000 0.490 323 D N 1.130 121.550 120.400 0.033 0.000 2.945 323 D HA -0.173 4.464 4.640 -0.005 0.000 0.225 323 D C -0.009 176.074 176.300 -0.362 0.000 1.158 323 D CA 1.244 55.181 54.000 -0.106 0.000 0.805 323 D CB -1.038 39.703 40.800 -0.098 0.000 1.098 323 D HN 0.893 nan 8.370 nan 0.000 0.426 324 H N -1.965 116.990 119.070 -0.191 0.000 2.865 324 H HA 0.455 5.008 4.556 -0.005 0.000 0.372 324 H C -0.086 175.153 175.328 -0.147 0.000 1.173 324 H CA -0.698 55.196 56.048 -0.257 0.000 1.147 324 H CB 0.591 30.263 29.762 -0.150 0.000 1.805 324 H HN -0.195 nan 8.280 nan 0.000 0.553 325 Y N 1.076 121.478 120.300 0.171 0.000 2.550 325 Y HA 0.033 4.581 4.550 -0.004 0.000 0.343 325 Y C 1.230 177.187 175.900 0.095 0.000 1.245 325 Y CA -0.517 57.650 58.100 0.111 0.000 1.462 325 Y CB -0.215 38.299 38.460 0.090 0.000 1.340 325 Y HN 0.425 nan 8.280 nan 0.000 0.604 326 I N 1.276 121.955 120.570 0.182 0.000 2.948 326 I HA 0.197 4.364 4.170 -0.005 0.000 0.290 326 I C -2.442 173.565 176.117 -0.182 0.000 1.226 326 I CA -1.998 59.303 61.300 0.001 0.000 1.413 326 I CB -0.083 37.901 38.000 -0.026 0.000 1.352 326 I HN 0.308 nan 8.210 nan 0.000 0.597 327 P HA 0.066 nan 4.420 nan 0.000 0.269 327 P C 0.352 177.458 177.300 -0.323 0.000 1.209 327 P CA -0.033 62.634 63.100 -0.722 0.000 0.776 327 P CB 1.036 32.317 31.700 -0.698 0.000 0.876 328 A N 3.065 125.731 122.820 -0.258 0.000 1.927 328 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 328 A C 1.837 179.360 177.584 -0.101 0.000 1.185 328 A CA 1.774 53.736 52.037 -0.124 0.000 0.639 328 A CB -1.222 17.734 19.000 -0.073 0.000 0.820 328 A HN 0.655 nan 8.150 nan 0.000 0.451 329 E N -1.035 119.101 120.200 -0.107 0.000 2.265 329 E HA -0.202 4.145 4.350 -0.005 0.000 0.196 329 E C 1.522 178.084 176.600 -0.063 0.000 0.996 329 E CA 1.190 57.549 56.400 -0.068 0.000 0.832 329 E CB -0.068 29.601 29.700 -0.052 0.000 0.756 329 E HN 0.648 nan 8.360 nan 0.000 0.491 330 Q N -0.229 119.520 119.800 -0.086 0.000 2.280 330 Q HA 0.168 4.505 4.340 -0.005 0.000 0.201 330 Q C 1.512 177.471 176.000 -0.069 0.000 0.890 330 Q CA -0.033 55.729 55.803 -0.068 0.000 0.947 330 Q CB 0.316 29.012 28.738 -0.070 0.000 1.081 330 Q HN 0.284 nan 8.270 nan 0.000 0.502 331 I N 0.199 120.724 120.570 -0.074 0.000 2.127 331 I HA -0.321 3.846 4.170 -0.005 0.000 0.241 331 I C 2.263 178.340 176.117 -0.067 0.000 1.075 331 I CA 1.479 62.734 61.300 -0.076 0.000 1.334 331 I CB -0.068 37.888 38.000 -0.074 0.000 1.040 331 I HN 0.359 nan 8.210 nan 0.000 0.405 332 E N 1.005 121.173 120.200 -0.052 0.000 2.051 332 E HA -0.253 4.094 4.350 -0.005 0.000 0.192 332 E C 2.242 178.819 176.600 -0.039 0.000 0.991 332 E CA 1.441 57.816 56.400 -0.042 0.000 0.799 332 E CB -0.050 29.631 29.700 -0.032 0.000 0.748 332 E HN 0.490 nan 8.360 nan 0.000 0.449 333 A N 0.011 122.808 122.820 -0.038 0.000 1.930 333 A HA -0.122 4.196 4.320 -0.005 0.000 0.217 333 A C 2.324 179.885 177.584 -0.039 0.000 1.175 333 A CA 1.802 53.819 52.037 -0.034 0.000 0.627 333 A CB -0.681 18.301 19.000 -0.031 0.000 0.815 333 A HN 0.309 nan 8.150 nan 0.000 0.443 334 T N 0.252 114.776 114.554 -0.051 0.000 2.821 334 T HA 0.046 4.393 4.350 -0.005 0.000 0.267 334 T C 2.224 176.885 174.700 -0.065 0.000 1.046 334 T CA 1.316 63.382 62.100 -0.057 0.000 1.139 334 T CB -0.376 68.451 68.868 -0.069 0.000 0.871 334 T HN 0.567 nan 8.240 nan 0.000 0.454 335 A N 1.743 124.515 122.820 -0.080 0.000 1.933 335 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 335 A C 2.309 179.874 177.584 -0.031 0.000 1.175 335 A CA 1.630 53.616 52.037 -0.086 0.000 0.628 335 A CB -0.533 18.415 19.000 -0.086 0.000 0.814 335 A HN 0.437 nan 8.150 nan 0.000 0.444 336 E N 0.414 120.606 120.200 -0.014 0.000 2.058 336 E HA -0.163 4.185 4.350 -0.005 0.000 0.194 336 E C 2.049 178.686 176.600 0.061 0.000 0.997 336 E CA 1.870 58.282 56.400 0.019 0.000 0.801 336 E CB -0.373 29.329 29.700 0.003 0.000 0.746 336 E HN 0.313 nan 8.360 nan 0.000 0.450 337 V N 1.355 121.292 119.914 0.037 0.000 2.332 337 V HA -0.254 3.863 4.120 -0.005 0.000 0.248 337 V C 2.633 178.838 176.094 0.184 0.000 1.055 337 V CA 1.590 63.936 62.300 0.077 0.000 1.038 337 V CB -0.426 31.404 31.823 0.011 0.000 0.651 337 V HN 0.267 nan 8.190 nan 0.000 0.450 338 L N -1.022 120.260 121.223 0.098 0.000 2.240 338 L HA -0.036 4.301 4.340 -0.005 0.000 0.211 338 L C 2.696 179.630 176.870 0.107 0.000 1.106 338 L CA 0.953 55.854 54.840 0.101 0.000 0.793 338 L CB -0.509 41.537 42.059 -0.021 0.000 0.927 338 L HN 0.214 nan 8.230 nan 0.000 0.446 339 R N -0.696 119.858 120.500 0.090 0.000 2.081 339 R HA -0.225 4.113 4.340 -0.005 0.000 0.235 339 R C 2.096 178.463 176.300 0.111 0.000 1.131 339 R CA 2.022 58.169 56.100 0.079 0.000 0.960 339 R CB -0.490 29.848 30.300 0.063 0.000 0.856 339 R HN 0.412 nan 8.270 nan 0.000 0.436 340 W N 1.439 122.740 121.300 0.002 0.000 2.355 340 W HA -0.230 4.426 4.660 -0.006 0.000 0.309 340 W C 1.898 178.427 176.519 0.017 0.000 1.206 340 W CA 1.186 58.536 57.345 0.008 0.000 1.284 340 W CB -0.396 29.067 29.460 0.006 0.000 1.145 340 W HN 0.025 nan 8.180 nan 0.000 0.502 341 L N 1.359 122.720 121.223 0.231 0.000 2.042 341 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 341 L C 2.177 178.972 176.870 -0.124 0.000 1.076 341 L CA 2.347 57.203 54.840 0.026 0.000 0.749 341 L CB -0.987 41.211 42.059 0.231 0.000 0.893 341 L HN 0.104 nan 8.230 nan 0.000 0.432 342 E N -0.608 119.569 120.200 -0.039 0.000 2.208 342 E HA -0.059 4.288 4.350 -0.005 0.000 0.193 342 E C 0.029 176.563 176.600 -0.110 0.000 0.988 342 E CA 0.345 56.720 56.400 -0.042 0.000 0.828 342 E CB 0.144 29.856 29.700 0.020 0.000 0.763 342 E HN 0.397 nan 8.360 nan 0.000 0.478 343 R N 0.000 120.397 120.500 -0.171 0.000 2.786 343 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 343 R CA 0.000 55.967 56.100 -0.222 0.000 0.921 343 R CB 0.000 30.146 30.300 -0.256 0.000 0.687 343 R HN 0.000 nan 8.270 nan 0.000 0.535