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 2jlj_1_A DATA FIRST_RESID 230 DATA SEQUENCE GSPEIKSKRR QFHQEIQSRN MRENVKRSSV VVAAATHIAI GILYKRGETP DATA SEQUENCE LPLVTFKYTD AQVQTVRKIA EEEGVPILQR IPLARALYWD ALVDHYIPAE DATA SEQUENCE QIEATAEVLR WLERQ 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 230 G HA2 0.000 nan 3.960 nan 0.000 0.244 230 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 230 G C 0.000 174.898 174.900 -0.003 0.000 0.946 230 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 231 S N 2.739 118.436 115.700 -0.005 0.000 2.580 231 S HA 0.393 4.867 4.470 0.006 0.000 0.266 231 S C -1.239 173.359 174.600 -0.004 0.000 1.354 231 S CA -0.497 57.700 58.200 -0.005 0.000 1.008 231 S CB 1.622 64.819 63.200 -0.006 0.000 0.898 231 S HN 0.234 nan 8.310 nan 0.000 0.555 232 P HA -0.034 nan 4.420 nan 0.000 0.218 232 P C 1.006 178.305 177.300 -0.001 0.000 1.149 232 P CA 1.106 64.203 63.100 -0.004 0.000 0.817 232 P CB 0.007 31.702 31.700 -0.009 0.000 0.785 233 E N -0.616 119.582 120.200 -0.003 0.000 2.047 233 E HA -0.118 4.236 4.350 0.006 0.000 0.191 233 E C 1.984 178.585 176.600 0.001 0.000 0.987 233 E CA 0.779 57.178 56.400 -0.001 0.000 0.799 233 E CB -1.031 28.667 29.700 -0.004 0.000 0.752 233 E HN 0.201 nan 8.360 nan 0.000 0.449 234 I N 0.639 121.208 120.570 -0.002 0.000 2.394 234 I HA -0.298 3.875 4.170 0.006 0.000 0.251 234 I C 1.560 177.679 176.117 0.003 0.000 1.136 234 I CA 1.171 62.469 61.300 -0.003 0.000 1.425 234 I CB 0.077 38.072 38.000 -0.009 0.000 1.079 234 I HN 0.059 nan 8.210 nan 0.000 0.425 235 K N 0.063 120.465 120.400 0.002 0.000 2.063 235 K HA -0.155 4.168 4.320 0.006 0.000 0.208 235 K C 2.171 178.779 176.600 0.013 0.000 1.048 235 K CA 1.737 58.025 56.287 0.002 0.000 0.928 235 K CB -0.203 32.296 32.500 -0.002 0.000 0.713 235 K HN 0.217 nan 8.250 nan 0.000 0.442 236 S N 0.999 116.709 115.700 0.017 0.000 2.382 236 S HA -0.114 4.360 4.470 0.006 0.000 0.228 236 S C 1.686 176.308 174.600 0.037 0.000 1.027 236 S CA 1.272 59.489 58.200 0.028 0.000 0.991 236 S CB -0.035 63.181 63.200 0.027 0.000 0.823 236 S HN 0.266 nan 8.310 nan 0.000 0.469 237 K N 0.816 121.236 120.400 0.033 0.000 2.057 237 K HA 0.017 4.340 4.320 0.006 0.000 0.206 237 K C 2.409 179.059 176.600 0.084 0.000 1.050 237 K CA 0.910 57.223 56.287 0.043 0.000 0.935 237 K CB -0.127 32.379 32.500 0.010 0.000 0.715 237 K HN 0.200 nan 8.250 nan 0.000 0.439 238 R N 0.625 121.173 120.500 0.081 0.000 2.081 238 R HA -0.067 4.277 4.340 0.006 0.000 0.235 238 R C 2.404 178.827 176.300 0.204 0.000 1.131 238 R CA 1.270 57.474 56.100 0.174 0.000 0.960 238 R CB -0.160 30.202 30.300 0.104 0.000 0.856 238 R HN 0.156 nan 8.270 nan 0.000 0.436 239 R N 0.395 120.945 120.500 0.083 0.000 2.073 239 R HA -0.193 4.151 4.340 0.006 0.000 0.234 239 R C 2.434 178.764 176.300 0.050 0.000 1.134 239 R CA 1.641 57.765 56.100 0.041 0.000 0.952 239 R CB -0.278 30.016 30.300 -0.010 0.000 0.850 239 R HN 0.334 nan 8.270 nan 0.000 0.433 240 Q N -0.043 119.791 119.800 0.057 0.000 2.079 240 Q HA -0.192 4.152 4.340 0.006 0.000 0.200 240 Q C 1.931 177.958 176.000 0.044 0.000 0.974 240 Q CA 1.491 57.319 55.803 0.041 0.000 0.840 240 Q CB -0.108 28.662 28.738 0.052 0.000 0.898 240 Q HN 0.266 nan 8.270 nan 0.000 0.430 241 F N 0.715 120.628 119.950 -0.061 0.000 2.102 241 F HA -0.250 4.280 4.527 0.006 0.000 0.298 241 F C 2.124 177.809 175.800 -0.191 0.000 1.105 241 F CA 1.807 59.722 58.000 -0.141 0.000 1.239 241 F CB -0.301 38.574 39.000 -0.209 0.000 0.991 241 F HN 0.217 nan 8.300 nan 0.000 0.474 242 H N -0.658 118.357 119.070 -0.091 0.000 2.491 242 H HA -0.106 4.454 4.556 0.007 0.000 0.290 242 H C 2.077 177.308 175.328 -0.161 0.000 1.050 242 H CA 1.426 57.382 56.048 -0.154 0.000 1.309 242 H CB -0.241 29.558 29.762 0.062 0.000 1.392 242 H HN 0.366 nan 8.280 nan 0.000 0.554 243 Q N 0.964 120.736 119.800 -0.046 0.000 2.046 243 Q HA -0.113 4.231 4.340 0.006 0.000 0.200 243 Q C 2.084 178.011 176.000 -0.121 0.000 0.975 243 Q CA 1.299 57.059 55.803 -0.072 0.000 0.836 243 Q CB 0.183 28.883 28.738 -0.063 0.000 0.896 243 Q HN 0.294 nan 8.270 nan 0.000 0.428 244 E N -0.290 119.802 120.200 -0.181 0.000 2.152 244 E HA -0.106 4.247 4.350 0.006 0.000 0.192 244 E C 1.819 178.275 176.600 -0.240 0.000 0.983 244 E CA 0.597 56.892 56.400 -0.175 0.000 0.818 244 E CB -0.088 29.523 29.700 -0.148 0.000 0.758 244 E HN 0.367 nan 8.360 nan 0.000 0.467 245 I N 1.255 121.569 120.570 -0.427 0.000 2.928 245 I HA -0.112 4.062 4.170 0.006 0.000 0.266 245 I C 1.160 177.164 176.117 -0.189 0.000 1.234 245 I CA 0.436 61.502 61.300 -0.390 0.000 1.483 245 I CB 0.101 37.682 38.000 -0.698 0.000 1.097 245 I HN -0.043 nan 8.210 nan 0.000 0.455 246 Q N 0.769 120.488 119.800 -0.135 0.000 2.330 246 Q HA 0.035 4.379 4.340 0.006 0.000 0.279 246 Q C 0.078 176.054 176.000 -0.041 0.000 1.024 246 Q CA 0.535 56.303 55.803 -0.059 0.000 0.900 246 Q CB 0.518 29.237 28.738 -0.030 0.000 1.221 246 Q HN 0.399 nan 8.270 nan 0.000 0.396 247 S N 4.398 120.086 115.700 -0.021 0.000 2.272 247 S HA 0.448 4.921 4.470 0.006 0.000 0.207 247 S C -0.598 174.004 174.600 0.004 0.000 1.336 247 S CA -0.810 57.383 58.200 -0.011 0.000 1.259 247 S CB 0.468 63.659 63.200 -0.016 0.000 1.130 247 S HN 0.559 nan 8.310 nan 0.000 0.444 248 R N 1.506 122.017 120.500 0.018 0.000 2.686 248 R HA 0.467 4.811 4.340 0.006 0.000 0.286 248 R C -0.679 175.645 176.300 0.040 0.000 0.969 248 R CA -0.743 55.374 56.100 0.029 0.000 0.898 248 R CB 1.377 31.703 30.300 0.043 0.000 1.183 248 R HN 0.649 nan 8.270 nan 0.000 0.456 249 N N 1.128 119.842 118.700 0.023 0.000 2.379 249 N HA 0.078 4.821 4.740 0.006 0.000 0.260 249 N C 0.838 176.348 175.510 -0.001 0.000 1.254 249 N CA -0.606 52.450 53.050 0.009 0.000 0.958 249 N CB 0.697 39.174 38.487 -0.017 0.000 1.208 249 N HN 0.597 nan 8.380 nan 0.000 0.532 250 M N -0.490 119.065 119.600 -0.076 0.000 2.099 250 M HA -0.100 4.384 4.480 0.006 0.000 0.262 250 M C 2.181 178.375 176.300 -0.176 0.000 1.067 250 M CA 1.461 56.637 55.300 -0.207 0.000 1.124 250 M CB -0.090 32.228 32.600 -0.471 0.000 1.353 250 M HN 0.722 nan 8.290 nan 0.000 0.410 251 R N 0.190 120.616 120.500 -0.122 0.000 2.081 251 R HA -0.185 4.159 4.340 0.006 0.000 0.235 251 R C 1.807 178.086 176.300 -0.034 0.000 1.131 251 R CA 2.174 58.226 56.100 -0.080 0.000 0.960 251 R CB -0.241 30.024 30.300 -0.059 0.000 0.856 251 R HN 0.521 nan 8.270 nan 0.000 0.436 252 E N -0.054 120.135 120.200 -0.017 0.000 2.058 252 E HA -0.191 4.163 4.350 0.006 0.000 0.194 252 E C 1.853 178.479 176.600 0.044 0.000 0.997 252 E CA 1.290 57.698 56.400 0.014 0.000 0.801 252 E CB -0.073 29.637 29.700 0.016 0.000 0.746 252 E HN 0.352 nan 8.360 nan 0.000 0.450 253 N N 0.181 118.908 118.700 0.045 0.000 2.120 253 N HA -0.122 4.622 4.740 0.006 0.000 0.188 253 N C 1.868 177.489 175.510 0.186 0.000 1.024 253 N CA 0.836 53.962 53.050 0.127 0.000 0.852 253 N CB -0.177 38.373 38.487 0.105 0.000 1.003 253 N HN 0.005 nan 8.380 nan 0.000 0.424 254 V N 1.215 121.145 119.914 0.028 0.000 2.307 254 V HA -0.161 3.963 4.120 0.006 0.000 0.245 254 V C 2.381 178.563 176.094 0.148 0.000 1.045 254 V CA 1.372 63.749 62.300 0.128 0.000 1.024 254 V CB -0.423 31.396 31.823 -0.006 0.000 0.651 254 V HN 0.304 nan 8.190 nan 0.000 0.449 255 K N 0.821 121.269 120.400 0.079 0.000 2.152 255 K HA -0.211 4.113 4.320 0.006 0.000 0.206 255 K C 2.211 178.859 176.600 0.080 0.000 1.048 255 K CA 1.620 57.947 56.287 0.066 0.000 0.933 255 K CB -0.118 32.404 32.500 0.036 0.000 0.721 255 K HN 0.572 nan 8.250 nan 0.000 0.447 256 R N -0.148 120.411 120.500 0.098 0.000 2.310 256 R HA 0.122 4.466 4.340 0.006 0.000 0.202 256 R C -0.203 176.162 176.300 0.107 0.000 0.933 256 R CA 0.061 56.214 56.100 0.088 0.000 1.054 256 R CB 0.229 30.577 30.300 0.080 0.000 0.985 256 R HN -0.101 nan 8.270 nan 0.000 0.489 257 S N 0.835 116.626 115.700 0.152 0.000 2.632 257 S HA 0.094 4.567 4.470 0.006 0.000 0.271 257 S C 0.908 175.579 174.600 0.117 0.000 1.260 257 S CA -0.284 58.005 58.200 0.148 0.000 1.010 257 S CB 1.848 65.181 63.200 0.221 0.000 0.965 257 S HN 0.421 nan 8.310 nan 0.000 0.534 258 S N 0.668 116.431 115.700 0.106 0.000 2.470 258 S HA 0.235 4.709 4.470 0.006 0.000 0.222 258 S C 0.400 175.078 174.600 0.130 0.000 1.024 258 S CA 0.081 58.345 58.200 0.106 0.000 0.931 258 S CB 0.056 63.323 63.200 0.112 0.000 0.791 258 S HN 0.565 nan 8.310 nan 0.000 0.513 259 V N 0.585 120.577 119.914 0.132 0.000 3.147 259 V HA 0.598 4.722 4.120 0.006 0.000 0.299 259 V C -1.950 174.203 176.094 0.100 0.000 1.302 259 V CA -0.770 61.621 62.300 0.153 0.000 1.015 259 V CB 2.202 34.142 31.823 0.196 0.000 1.086 259 V HN 0.177 nan 8.190 nan 0.000 0.437 260 V N 5.270 125.252 119.914 0.113 0.000 2.417 260 V HA 0.571 4.695 4.120 0.006 0.000 0.291 260 V C -0.329 175.781 176.094 0.026 0.000 1.024 260 V CA -0.592 61.752 62.300 0.074 0.000 0.861 260 V CB 1.738 33.680 31.823 0.198 0.000 0.985 260 V HN 0.653 nan 8.190 nan 0.000 0.436 261 V N 4.259 124.155 119.914 -0.029 0.000 2.370 261 V HA 0.840 4.964 4.120 0.006 0.000 0.279 261 V C 0.389 176.471 176.094 -0.020 0.000 1.029 261 V CA -0.202 62.072 62.300 -0.043 0.000 0.870 261 V CB 1.312 33.100 31.823 -0.058 0.000 0.984 261 V HN 1.029 nan 8.190 nan 0.000 0.451 262 A N 4.025 126.834 122.820 -0.018 0.000 2.423 262 A HA 0.970 5.294 4.320 0.006 0.000 0.304 262 A C -0.315 177.266 177.584 -0.005 0.000 1.104 262 A CA -0.487 51.553 52.037 0.006 0.000 0.757 262 A CB 1.908 20.923 19.000 0.025 0.000 1.313 262 A HN 1.291 nan 8.150 nan 0.000 0.423 263 A N 1.126 123.953 122.820 0.012 0.000 2.360 263 A HA 0.685 5.009 4.320 0.006 0.000 0.309 263 A C 0.436 178.056 177.584 0.059 0.000 1.311 263 A CA 0.108 52.165 52.037 0.034 0.000 0.805 263 A CB -0.124 18.897 19.000 0.034 0.000 1.144 263 A HN 2.323 nan 8.150 nan 0.000 0.486 264 A N 2.935 125.775 122.820 0.032 0.000 2.587 264 A HA 0.420 4.743 4.320 0.006 0.000 0.235 264 A C 1.558 179.092 177.584 -0.084 0.000 1.044 264 A CA 1.362 53.395 52.037 -0.008 0.000 0.754 264 A CB -0.584 18.409 19.000 -0.013 0.000 0.968 264 A HN 2.534 nan 8.150 nan 0.000 0.509 265 T N -0.702 113.766 114.554 -0.144 0.000 7.578 265 T HA -0.307 4.047 4.350 0.006 0.000 0.299 265 T C 0.822 175.256 174.700 -0.443 0.000 2.097 265 T CA 2.389 64.314 62.100 -0.291 0.000 3.248 265 T CB -2.143 66.518 68.868 -0.346 0.000 2.014 265 T HN 1.043 nan 8.240 nan 0.000 1.198 266 H N 0.111 119.152 119.070 -0.048 0.000 2.274 266 H HA 0.591 5.150 4.556 0.005 0.000 0.271 266 H C 1.015 176.262 175.328 -0.135 0.000 0.945 266 H CA 0.826 56.820 56.048 -0.091 0.000 1.200 266 H CB 0.687 30.389 29.762 -0.101 0.000 1.456 266 H HN 0.491 nan 8.280 nan 0.000 0.536 267 I N 0.577 121.153 120.570 0.010 0.000 2.686 267 I HA 0.552 4.726 4.170 0.006 0.000 0.295 267 I C -0.870 175.274 176.117 0.045 0.000 1.114 267 I CA -1.067 60.203 61.300 -0.050 0.000 1.038 267 I CB 2.662 40.575 38.000 -0.145 0.000 1.238 267 I HN 0.067 nan 8.210 nan 0.000 0.420 268 A N 6.780 129.680 122.820 0.133 0.000 2.359 268 A HA 0.845 5.169 4.320 0.006 0.000 0.303 268 A C -1.148 176.555 177.584 0.198 0.000 1.066 268 A CA -0.422 51.745 52.037 0.218 0.000 0.730 268 A CB 1.204 20.433 19.000 0.381 0.000 1.211 268 A HN 0.486 nan 8.150 nan 0.000 0.439 269 I N 2.329 122.878 120.570 -0.035 0.000 2.436 269 I HA 0.457 4.631 4.170 0.006 0.000 0.289 269 I C 0.772 176.469 176.117 -0.701 0.000 1.010 269 I CA -0.384 60.721 61.300 -0.324 0.000 1.098 269 I CB 1.163 39.057 38.000 -0.176 0.000 1.266 269 I HN 0.745 nan 8.210 nan 0.000 0.434 270 G N 6.780 114.656 108.800 -1.541 0.000 2.372 270 G HA2 0.684 4.648 3.960 0.006 0.000 0.283 270 G HA3 0.684 4.648 3.960 0.006 0.000 0.283 270 G C -0.536 174.096 174.900 -0.448 0.000 1.177 270 G CA -0.329 44.064 45.100 -1.178 0.000 0.842 270 G HN 0.505 nan 8.290 nan 0.000 0.503 271 I N 1.622 122.079 120.570 -0.188 0.000 2.498 271 I HA 0.297 4.471 4.170 0.006 0.000 0.290 271 I C -0.933 175.208 176.117 0.039 0.000 1.032 271 I CA -0.896 60.374 61.300 -0.050 0.000 1.073 271 I CB 2.241 40.234 38.000 -0.011 0.000 1.251 271 I HN 0.281 nan 8.210 nan 0.000 0.426 272 L N 7.815 129.084 121.223 0.076 0.000 2.313 272 L HA 0.544 4.888 4.340 0.006 0.000 0.283 272 L C -1.691 175.295 176.870 0.193 0.000 1.013 272 L CA -0.352 54.554 54.840 0.110 0.000 0.816 272 L CB 1.118 43.226 42.059 0.082 0.000 1.236 272 L HN 0.499 nan 8.230 nan 0.000 0.419 273 Y N 4.582 124.909 120.300 0.046 0.000 2.332 273 Y HA 0.552 5.107 4.550 0.010 0.000 0.325 273 Y C -1.395 174.524 175.900 0.033 0.000 1.054 273 Y CA -0.952 57.173 58.100 0.042 0.000 1.119 273 Y CB 1.403 39.885 38.460 0.036 0.000 1.168 273 Y HN 0.640 nan 8.280 nan 0.000 0.439 274 K N 5.203 125.209 120.400 -0.657 0.000 2.604 274 K HA 0.581 4.905 4.320 0.006 0.000 0.247 274 K C -0.157 176.082 176.600 -0.602 0.000 0.956 274 K CA -0.834 55.139 56.287 -0.522 0.000 0.896 274 K CB 1.278 33.649 32.500 -0.215 0.000 1.131 274 K HN 0.839 nan 8.250 nan 0.000 0.440 275 R N 1.237 121.356 120.500 -0.635 0.000 2.494 275 R HA 0.125 4.469 4.340 0.006 0.000 0.291 275 R C 1.132 177.341 176.300 -0.151 0.000 0.953 275 R CA 1.161 57.076 56.100 -0.308 0.000 1.098 275 R CB -1.279 28.941 30.300 -0.134 0.000 0.911 275 R HN 1.059 nan 8.270 nan 0.000 0.407 276 G N -0.705 108.047 108.800 -0.080 0.000 2.184 276 G HA2 -0.188 3.776 3.960 0.006 0.000 0.264 276 G HA3 -0.188 3.776 3.960 0.006 0.000 0.264 276 G C 0.936 175.811 174.900 -0.042 0.000 0.975 276 G CA 1.366 46.440 45.100 -0.044 0.000 0.642 276 G HN 1.667 nan 8.290 nan 0.000 0.536 277 E N -0.790 119.372 120.200 -0.064 0.000 2.207 277 E HA 0.454 4.808 4.350 0.006 0.000 0.197 277 E C 1.403 178.004 176.600 0.001 0.000 0.914 277 E CA 1.666 58.045 56.400 -0.035 0.000 0.914 277 E CB -0.338 29.331 29.700 -0.051 0.000 0.893 277 E HN 1.474 nan 8.360 nan 0.000 0.479 278 T N -0.252 114.297 114.554 -0.009 0.000 2.743 278 T HA 0.452 4.806 4.350 0.006 0.000 0.292 278 T C -1.882 172.842 174.700 0.039 0.000 0.972 278 T CA -1.265 60.888 62.100 0.088 0.000 0.967 278 T CB 1.768 70.729 68.868 0.155 0.000 0.926 278 T HN 0.037 nan 8.240 nan 0.000 0.459 279 P HA 0.080 nan 4.420 nan 0.000 0.222 279 P C 0.051 177.249 177.300 -0.170 0.000 1.147 279 P CA 0.471 63.487 63.100 -0.140 0.000 0.790 279 P CB 0.384 31.938 31.700 -0.243 0.000 0.780 280 L N -1.763 119.275 121.223 -0.307 0.000 2.409 280 L HA 0.491 4.835 4.340 0.006 0.000 0.255 280 L C -2.754 174.193 176.870 0.127 0.000 1.027 280 L CA -2.934 51.794 54.840 -0.186 0.000 0.834 280 L CB 2.440 44.256 42.059 -0.406 0.000 1.426 280 L HN -0.423 nan 8.230 nan 0.000 0.411 281 P HA 0.145 nan 4.420 nan 0.000 0.268 281 P C -1.206 176.257 177.300 0.270 0.000 1.205 281 P CA -0.020 63.207 63.100 0.211 0.000 0.771 281 P CB 0.614 32.341 31.700 0.045 0.000 0.858 282 L N 4.023 125.388 121.223 0.236 0.000 2.329 282 L HA 0.417 4.761 4.340 0.006 0.000 0.279 282 L C -0.878 176.019 176.870 0.046 0.000 1.014 282 L CA -0.822 54.107 54.840 0.148 0.000 0.814 282 L CB 1.795 43.915 42.059 0.102 0.000 1.257 282 L HN 0.019 nan 8.230 nan 0.000 0.424 283 V N 3.907 123.822 119.914 0.000 0.000 2.427 283 V HA 0.177 4.301 4.120 0.006 0.000 0.268 283 V C 1.156 177.211 176.094 -0.066 0.000 1.046 283 V CA 0.484 62.748 62.300 -0.060 0.000 0.970 283 V CB 0.758 32.543 31.823 -0.063 0.000 1.001 283 V HN 1.016 nan 8.190 nan 0.000 0.476 284 T N 1.507 116.002 114.554 -0.099 0.000 3.040 284 T HA 0.268 4.622 4.350 0.006 0.000 0.252 284 T C 0.154 174.909 174.700 0.091 0.000 1.064 284 T CA 0.320 62.425 62.100 0.008 0.000 1.110 284 T CB 0.036 68.962 68.868 0.098 0.000 0.921 284 T HN 0.637 nan 8.240 nan 0.000 0.480 285 F N -0.805 119.098 119.950 -0.079 0.000 2.770 285 F HA 0.745 5.277 4.527 0.008 0.000 0.313 285 F C -2.129 173.523 175.800 -0.247 0.000 1.154 285 F CA -1.589 56.285 58.000 -0.211 0.000 0.923 285 F CB 1.477 40.337 39.000 -0.233 0.000 1.301 285 F HN -0.319 nan 8.300 nan 0.000 0.449 286 K N 2.035 122.381 120.400 -0.089 0.000 2.507 286 K HA 0.553 4.877 4.320 0.006 0.000 0.251 286 K C -2.161 174.311 176.600 -0.213 0.000 0.943 286 K CA -0.766 55.493 56.287 -0.047 0.000 0.794 286 K CB 2.402 34.870 32.500 -0.054 0.000 1.188 286 K HN 0.626 nan 8.250 nan 0.000 0.428 287 Y N -0.004 120.480 120.300 0.307 0.000 2.570 287 Y HA 0.494 5.047 4.550 0.006 0.000 0.345 287 Y C 0.437 176.393 175.900 0.095 0.000 1.014 287 Y CA -0.769 57.427 58.100 0.160 0.000 1.063 287 Y CB 2.457 40.965 38.460 0.081 0.000 1.272 287 Y HN 0.669 nan 8.280 nan 0.000 0.477 288 T N -2.176 112.506 114.554 0.214 0.000 2.864 288 T HA 0.564 4.918 4.350 0.006 0.000 0.299 288 T C -0.740 173.983 174.700 0.038 0.000 1.166 288 T CA -0.640 61.496 62.100 0.061 0.000 1.007 288 T CB 2.443 71.303 68.868 -0.014 0.000 1.219 288 T HN 0.643 nan 8.240 nan 0.000 0.506 289 D N 0.604 120.999 120.400 -0.009 0.000 3.452 289 D HA -0.291 4.353 4.640 0.006 0.000 0.164 289 D C 1.750 178.025 176.300 -0.041 0.000 1.074 289 D CA 1.907 55.886 54.000 -0.035 0.000 1.069 289 D CB -1.382 39.414 40.800 -0.007 0.000 0.527 289 D HN 1.045 nan 8.370 nan 0.000 0.558 290 A N 0.152 122.950 122.820 -0.037 0.000 2.121 290 A HA -0.169 4.155 4.320 0.006 0.000 0.218 290 A C 2.106 179.658 177.584 -0.052 0.000 1.154 290 A CA 2.152 54.160 52.037 -0.047 0.000 0.679 290 A CB -0.414 18.561 19.000 -0.041 0.000 0.795 290 A HN 0.469 nan 8.150 nan 0.000 0.458 291 Q N -0.462 119.313 119.800 -0.041 0.000 2.226 291 Q HA -0.112 4.232 4.340 0.006 0.000 0.204 291 Q C 1.912 177.863 176.000 -0.081 0.000 0.975 291 Q CA 1.416 57.166 55.803 -0.088 0.000 0.866 291 Q CB -0.363 28.343 28.738 -0.053 0.000 0.915 291 Q HN 0.533 nan 8.270 nan 0.000 0.440 292 V N 1.088 120.994 119.914 -0.013 0.000 2.407 292 V HA -0.295 3.829 4.120 0.006 0.000 0.248 292 V C 2.068 178.149 176.094 -0.022 0.000 1.055 292 V CA 1.835 64.142 62.300 0.013 0.000 1.049 292 V CB -0.553 31.280 31.823 0.017 0.000 0.662 292 V HN 0.387 nan 8.190 nan 0.000 0.455 293 Q N -0.138 119.636 119.800 -0.044 0.000 2.061 293 Q HA -0.200 4.144 4.340 0.006 0.000 0.204 293 Q C 2.369 178.334 176.000 -0.058 0.000 0.984 293 Q CA 2.269 58.045 55.803 -0.047 0.000 0.846 293 Q CB -0.454 28.254 28.738 -0.050 0.000 0.902 293 Q HN 0.651 nan 8.270 nan 0.000 0.421 294 T N 0.422 114.922 114.554 -0.091 0.000 2.777 294 T HA -0.098 4.256 4.350 0.006 0.000 0.266 294 T C 2.042 176.664 174.700 -0.130 0.000 1.040 294 T CA 1.127 63.156 62.100 -0.119 0.000 1.141 294 T CB -0.253 68.515 68.868 -0.166 0.000 0.868 294 T HN 0.034 nan 8.240 nan 0.000 0.444 295 V N 1.728 121.556 119.914 -0.144 0.000 2.287 295 V HA -0.229 3.895 4.120 0.006 0.000 0.248 295 V C 2.652 178.734 176.094 -0.020 0.000 1.053 295 V CA 1.709 63.946 62.300 -0.106 0.000 1.027 295 V CB -0.580 31.230 31.823 -0.022 0.000 0.646 295 V HN 0.414 nan 8.190 nan 0.000 0.447 296 R N -0.028 120.471 120.500 -0.003 0.000 2.091 296 R HA -0.214 4.130 4.340 0.006 0.000 0.238 296 R C 2.437 178.738 176.300 0.002 0.000 1.136 296 R CA 1.840 57.949 56.100 0.015 0.000 0.959 296 R CB -0.400 29.906 30.300 0.010 0.000 0.856 296 R HN 0.494 nan 8.270 nan 0.000 0.437 297 K N 1.166 121.554 120.400 -0.021 0.000 2.026 297 K HA -0.143 4.181 4.320 0.006 0.000 0.208 297 K C 2.013 178.600 176.600 -0.021 0.000 1.048 297 K CA 1.467 57.741 56.287 -0.023 0.000 0.929 297 K CB -0.071 32.407 32.500 -0.037 0.000 0.713 297 K HN 0.094 nan 8.250 nan 0.000 0.439 298 I N 1.013 121.560 120.570 -0.038 0.000 2.252 298 I HA -0.225 3.949 4.170 0.006 0.000 0.245 298 I C 2.521 178.636 176.117 -0.003 0.000 1.102 298 I CA 1.055 62.334 61.300 -0.035 0.000 1.385 298 I CB -0.372 37.584 38.000 -0.073 0.000 1.064 298 I HN 0.272 nan 8.210 nan 0.000 0.414 299 A N 0.887 123.718 122.820 0.018 0.000 1.908 299 A HA -0.287 4.037 4.320 0.006 0.000 0.218 299 A C 2.429 180.041 177.584 0.047 0.000 1.181 299 A CA 2.437 54.507 52.037 0.054 0.000 0.627 299 A CB -1.122 17.931 19.000 0.089 0.000 0.818 299 A HN 0.469 nan 8.150 nan 0.000 0.445 300 E N 0.188 120.408 120.200 0.034 0.000 2.051 300 E HA -0.250 4.104 4.350 0.006 0.000 0.192 300 E C 1.764 178.377 176.600 0.021 0.000 0.991 300 E CA 1.594 58.012 56.400 0.030 0.000 0.799 300 E CB -0.846 28.867 29.700 0.022 0.000 0.748 300 E HN 0.851 nan 8.360 nan 0.000 0.449 301 E N -0.074 120.133 120.200 0.011 0.000 2.110 301 E HA -0.145 4.209 4.350 0.006 0.000 0.193 301 E C 2.002 178.609 176.600 0.011 0.000 0.988 301 E CA 1.226 57.630 56.400 0.006 0.000 0.804 301 E CB 0.116 29.814 29.700 -0.004 0.000 0.745 301 E HN 0.490 nan 8.360 nan 0.000 0.458 302 E N -0.670 119.540 120.200 0.017 0.000 2.479 302 E HA 0.057 4.411 4.350 0.006 0.000 0.193 302 E C 0.850 177.468 176.600 0.031 0.000 1.049 302 E CA 0.517 56.931 56.400 0.023 0.000 0.870 302 E CB 0.985 30.701 29.700 0.026 0.000 0.944 302 E HN 0.331 nan 8.360 nan 0.000 0.492 303 G N 1.579 110.400 108.800 0.035 0.000 2.225 303 G HA2 -0.259 3.705 3.960 0.006 0.000 0.264 303 G HA3 -0.259 3.705 3.960 0.006 0.000 0.264 303 G C 0.145 175.078 174.900 0.054 0.000 1.060 303 G CA 0.362 45.484 45.100 0.038 0.000 0.833 303 G HN 0.139 nan 8.290 nan 0.000 0.498 304 V N 2.224 122.182 119.914 0.074 0.000 2.350 304 V HA 0.482 4.606 4.120 0.006 0.000 0.276 304 V C -1.128 175.044 176.094 0.130 0.000 1.028 304 V CA -1.520 60.842 62.300 0.103 0.000 0.860 304 V CB 1.644 33.540 31.823 0.122 0.000 0.990 304 V HN 0.291 nan 8.190 nan 0.000 0.453 305 P HA 0.388 nan 4.420 nan 0.000 0.274 305 P C -0.666 176.772 177.300 0.231 0.000 1.231 305 P CA -0.210 63.030 63.100 0.233 0.000 0.790 305 P CB 1.686 33.589 31.700 0.339 0.000 0.951 306 I N 2.162 122.850 120.570 0.197 0.000 2.533 306 I HA 0.495 4.669 4.170 0.006 0.000 0.290 306 I C -1.226 174.896 176.117 0.008 0.000 1.056 306 I CA -1.320 60.043 61.300 0.106 0.000 1.057 306 I CB 1.720 39.775 38.000 0.092 0.000 1.240 306 I HN 0.268 nan 8.210 nan 0.000 0.423 307 L N 6.102 127.266 121.223 -0.099 0.000 2.381 307 L HA 0.584 4.928 4.340 0.006 0.000 0.268 307 L C -1.198 175.570 176.870 -0.170 0.000 0.997 307 L CA -0.569 54.105 54.840 -0.275 0.000 0.818 307 L CB 1.889 43.599 42.059 -0.581 0.000 1.310 307 L HN 0.677 nan 8.230 nan 0.000 0.416 308 Q N 3.729 123.432 119.800 -0.161 0.000 2.337 308 Q HA 0.386 4.730 4.340 0.006 0.000 0.255 308 Q C -1.245 174.682 176.000 -0.121 0.000 0.997 308 Q CA 0.049 55.791 55.803 -0.102 0.000 0.925 308 Q CB 0.578 29.272 28.738 -0.074 0.000 1.212 308 Q HN 0.492 nan 8.270 nan 0.000 0.436 309 R N 5.347 125.793 120.500 -0.091 0.000 2.629 309 R HA 0.253 4.597 4.340 0.006 0.000 0.275 309 R C 0.128 176.401 176.300 -0.044 0.000 1.719 309 R CA -0.147 55.905 56.100 -0.079 0.000 1.472 309 R CB 0.160 30.404 30.300 -0.092 0.000 1.237 309 R HN 0.835 nan 8.270 nan 0.000 0.589 310 I N 2.016 122.567 120.570 -0.031 0.000 2.179 310 I HA -0.157 4.017 4.170 0.006 0.000 0.242 310 I C -0.667 175.448 176.117 -0.004 0.000 1.088 310 I CA 1.270 62.561 61.300 -0.015 0.000 1.357 310 I CB -0.634 37.362 38.000 -0.008 0.000 1.051 310 I HN 0.199 nan 8.210 nan 0.000 0.409 311 P HA -0.162 nan 4.420 nan 0.000 0.216 311 P C 1.856 179.168 177.300 0.020 0.000 1.153 311 P CA 1.115 64.224 63.100 0.015 0.000 0.848 311 P CB 0.013 31.718 31.700 0.008 0.000 0.787 312 L N -0.181 121.042 121.223 0.000 0.000 2.046 312 L HA -0.062 4.282 4.340 0.006 0.000 0.208 312 L C 2.224 179.094 176.870 -0.000 0.000 1.077 312 L CA 1.996 56.835 54.840 -0.002 0.000 0.747 312 L CB -1.574 40.473 42.059 -0.021 0.000 0.896 312 L HN -0.122 nan 8.230 nan 0.000 0.432 313 A N -0.306 122.508 122.820 -0.011 0.000 1.883 313 A HA -0.233 4.091 4.320 0.006 0.000 0.217 313 A C 2.427 180.008 177.584 -0.004 0.000 1.186 313 A CA 1.916 53.943 52.037 -0.017 0.000 0.624 313 A CB -0.550 18.434 19.000 -0.026 0.000 0.822 313 A HN 0.510 nan 8.150 nan 0.000 0.444 314 R N -0.611 119.897 120.500 0.012 0.000 2.081 314 R HA -0.062 4.282 4.340 0.006 0.000 0.235 314 R C 2.506 178.891 176.300 0.142 0.000 1.131 314 R CA 1.241 57.372 56.100 0.053 0.000 0.960 314 R CB -0.477 29.900 30.300 0.127 0.000 0.856 314 R HN 0.514 nan 8.270 nan 0.000 0.436 315 A N 1.156 124.055 122.820 0.132 0.000 1.902 315 A HA -0.118 4.206 4.320 0.006 0.000 0.217 315 A C 2.171 179.817 177.584 0.102 0.000 1.181 315 A CA 1.154 53.279 52.037 0.148 0.000 0.623 315 A CB -0.512 18.541 19.000 0.088 0.000 0.818 315 A HN 0.172 nan 8.150 nan 0.000 0.443 316 L N -2.292 118.957 121.223 0.044 0.000 2.093 316 L HA -0.177 4.167 4.340 0.006 0.000 0.208 316 L C 2.565 179.414 176.870 -0.035 0.000 1.085 316 L CA 1.620 56.461 54.840 0.001 0.000 0.755 316 L CB -0.667 41.377 42.059 -0.025 0.000 0.904 316 L HN 0.558 nan 8.230 nan 0.000 0.435 317 Y N -0.134 120.052 120.300 -0.189 0.000 2.097 317 Y HA -0.300 4.253 4.550 0.005 0.000 0.282 317 Y C 2.161 177.854 175.900 -0.346 0.000 1.152 317 Y CA 1.712 59.595 58.100 -0.361 0.000 1.136 317 Y CB -0.448 37.645 38.460 -0.612 0.000 0.975 317 Y HN 0.070 nan 8.280 nan 0.000 0.498 318 W N -0.086 121.234 121.300 0.034 0.000 2.453 318 W HA -0.075 4.587 4.660 0.004 0.000 0.289 318 W C 1.766 178.238 176.519 -0.078 0.000 1.215 318 W CA 0.788 58.111 57.345 -0.036 0.000 1.297 318 W CB 0.023 29.516 29.460 0.054 0.000 1.113 318 W HN 0.020 nan 8.180 nan 0.000 0.551 319 D N -0.894 119.588 120.400 0.137 0.000 2.423 319 D HA 0.164 4.808 4.640 0.006 0.000 0.212 319 D C 0.826 177.130 176.300 0.005 0.000 1.060 319 D CA 0.323 54.367 54.000 0.074 0.000 0.872 319 D CB -0.360 40.488 40.800 0.080 0.000 1.012 319 D HN -0.104 nan 8.370 nan 0.000 0.503 320 A N 0.631 123.435 122.820 -0.028 0.000 2.304 320 A HA 0.479 4.803 4.320 0.006 0.000 0.271 320 A C -0.424 177.113 177.584 -0.078 0.000 1.091 320 A CA -0.223 51.787 52.037 -0.045 0.000 0.812 320 A CB 0.392 19.365 19.000 -0.046 0.000 1.056 320 A HN 0.045 nan 8.150 nan 0.000 0.489 321 L N 1.648 122.819 121.223 -0.087 0.000 2.282 321 L HA 0.350 4.694 4.340 0.006 0.000 0.288 321 L C 0.203 177.058 176.870 -0.025 0.000 1.033 321 L CA -0.042 54.725 54.840 -0.123 0.000 0.807 321 L CB 1.395 43.220 42.059 -0.389 0.000 1.209 321 L HN 0.462 nan 8.230 nan 0.000 0.423 322 V N 3.468 123.382 119.914 -0.000 0.000 2.901 322 V HA 0.003 4.126 4.120 0.006 0.000 0.307 322 V C 0.475 176.640 176.094 0.119 0.000 1.084 322 V CA 0.205 62.520 62.300 0.024 0.000 1.184 322 V CB 0.268 32.092 31.823 0.001 0.000 0.941 322 V HN 0.911 nan 8.190 nan 0.000 0.493 323 D N 1.182 121.594 120.400 0.019 0.000 3.012 323 D HA -0.171 4.473 4.640 0.006 0.000 0.222 323 D C -0.016 176.081 176.300 -0.339 0.000 1.167 323 D CA 1.253 55.193 54.000 -0.100 0.000 0.854 323 D CB -1.003 39.746 40.800 -0.084 0.000 1.107 323 D HN 0.879 nan 8.370 nan 0.000 0.421 324 H N -1.994 116.931 119.070 -0.242 0.000 2.894 324 H HA 0.472 5.032 4.556 0.006 0.000 0.368 324 H C -0.078 175.096 175.328 -0.257 0.000 1.181 324 H CA -0.676 55.173 56.048 -0.333 0.000 1.146 324 H CB 0.549 30.161 29.762 -0.250 0.000 1.839 324 H HN -0.193 nan 8.280 nan 0.000 0.557 325 Y N 0.915 121.263 120.300 0.080 0.000 2.457 325 Y HA 0.059 4.613 4.550 0.006 0.000 0.341 325 Y C 1.253 177.175 175.900 0.036 0.000 1.240 325 Y CA -0.589 57.537 58.100 0.044 0.000 1.437 325 Y CB -0.120 38.361 38.460 0.034 0.000 1.328 325 Y HN 0.441 nan 8.280 nan 0.000 0.588 326 I N 1.024 121.706 120.570 0.187 0.000 2.948 326 I HA 0.202 4.376 4.170 0.006 0.000 0.290 326 I C -2.374 173.788 176.117 0.074 0.000 1.226 326 I CA -1.956 59.397 61.300 0.088 0.000 1.413 326 I CB -0.168 37.861 38.000 0.048 0.000 1.352 326 I HN 0.318 nan 8.210 nan 0.000 0.597 327 P HA 0.076 nan 4.420 nan 0.000 0.269 327 P C 0.384 177.699 177.300 0.025 0.000 1.209 327 P CA -0.064 63.056 63.100 0.032 0.000 0.776 327 P CB 1.004 32.718 31.700 0.022 0.000 0.876 328 A N 2.519 125.352 122.820 0.022 0.000 1.917 328 A HA -0.271 4.053 4.320 0.006 0.000 0.219 328 A C 2.089 179.677 177.584 0.006 0.000 1.182 328 A CA 2.044 54.087 52.037 0.011 0.000 0.633 328 A CB -1.311 17.695 19.000 0.009 0.000 0.819 328 A HN 0.686 nan 8.150 nan 0.000 0.448 329 E N -1.032 119.174 120.200 0.010 0.000 2.265 329 E HA -0.210 4.144 4.350 0.006 0.000 0.196 329 E C 1.401 178.005 176.600 0.006 0.000 0.996 329 E CA 1.095 57.501 56.400 0.008 0.000 0.832 329 E CB -0.000 29.708 29.700 0.014 0.000 0.756 329 E HN 0.634 nan 8.360 nan 0.000 0.491 330 Q N -0.422 119.381 119.800 0.006 0.000 2.280 330 Q HA 0.192 4.536 4.340 0.006 0.000 0.201 330 Q C 1.345 177.339 176.000 -0.011 0.000 0.890 330 Q CA -0.042 55.761 55.803 0.001 0.000 0.947 330 Q CB 0.324 29.065 28.738 0.005 0.000 1.081 330 Q HN 0.353 nan 8.270 nan 0.000 0.502 331 I N 0.189 120.750 120.570 -0.015 0.000 2.142 331 I HA -0.312 3.862 4.170 0.006 0.000 0.240 331 I C 2.298 178.393 176.117 -0.036 0.000 1.078 331 I CA 1.455 62.736 61.300 -0.031 0.000 1.343 331 I CB -0.099 37.881 38.000 -0.033 0.000 1.046 331 I HN 0.373 nan 8.210 nan 0.000 0.405 332 E N 1.238 121.423 120.200 -0.024 0.000 2.058 332 E HA -0.270 4.084 4.350 0.006 0.000 0.194 332 E C 2.236 178.823 176.600 -0.021 0.000 0.997 332 E CA 1.554 57.941 56.400 -0.022 0.000 0.801 332 E CB -0.054 29.637 29.700 -0.014 0.000 0.746 332 E HN 0.487 nan 8.360 nan 0.000 0.450 333 A N 0.110 122.919 122.820 -0.018 0.000 1.930 333 A HA -0.114 4.210 4.320 0.006 0.000 0.217 333 A C 2.341 179.912 177.584 -0.022 0.000 1.175 333 A CA 1.807 53.834 52.037 -0.018 0.000 0.627 333 A CB -0.703 18.288 19.000 -0.015 0.000 0.815 333 A HN 0.340 nan 8.150 nan 0.000 0.443 334 T N 0.305 114.843 114.554 -0.027 0.000 2.777 334 T HA 0.035 4.389 4.350 0.006 0.000 0.266 334 T C 2.228 176.901 174.700 -0.045 0.000 1.040 334 T CA 1.354 63.434 62.100 -0.033 0.000 1.141 334 T CB -0.401 68.444 68.868 -0.039 0.000 0.868 334 T HN 0.566 nan 8.240 nan 0.000 0.444 335 A N 1.414 124.197 122.820 -0.061 0.000 1.933 335 A HA -0.154 4.170 4.320 0.006 0.000 0.218 335 A C 2.202 179.777 177.584 -0.016 0.000 1.175 335 A CA 1.873 53.868 52.037 -0.069 0.000 0.628 335 A CB -0.594 18.363 19.000 -0.071 0.000 0.814 335 A HN 0.608 nan 8.150 nan 0.000 0.444 336 E N -0.233 119.967 120.200 -0.000 0.000 2.077 336 E HA -0.135 4.219 4.350 0.006 0.000 0.193 336 E C 1.865 178.509 176.600 0.074 0.000 0.989 336 E CA 1.402 57.820 56.400 0.030 0.000 0.800 336 E CB -0.124 29.582 29.700 0.011 0.000 0.746 336 E HN 0.330 nan 8.360 nan 0.000 0.452 337 V N 1.231 121.175 119.914 0.051 0.000 2.332 337 V HA -0.268 3.856 4.120 0.006 0.000 0.248 337 V C 2.361 178.583 176.094 0.213 0.000 1.055 337 V CA 1.525 63.885 62.300 0.100 0.000 1.038 337 V CB -0.370 31.475 31.823 0.035 0.000 0.651 337 V HN 0.345 nan 8.190 nan 0.000 0.450 338 L N -0.960 120.336 121.223 0.121 0.000 2.240 338 L HA -0.055 4.289 4.340 0.006 0.000 0.211 338 L C 2.706 179.650 176.870 0.123 0.000 1.106 338 L CA 1.061 55.975 54.840 0.124 0.000 0.793 338 L CB -0.525 41.547 42.059 0.022 0.000 0.927 338 L HN 0.217 nan 8.230 nan 0.000 0.446 339 R N -0.744 119.820 120.500 0.106 0.000 2.081 339 R HA -0.220 4.124 4.340 0.006 0.000 0.235 339 R C 2.101 178.481 176.300 0.133 0.000 1.131 339 R CA 1.943 58.100 56.100 0.095 0.000 0.960 339 R CB -0.511 29.834 30.300 0.076 0.000 0.856 339 R HN 0.400 nan 8.270 nan 0.000 0.436 340 W N 1.578 122.884 121.300 0.009 0.000 2.335 340 W HA -0.241 4.420 4.660 0.002 0.000 0.311 340 W C 1.868 178.400 176.519 0.021 0.000 1.213 340 W CA 1.284 58.637 57.345 0.013 0.000 1.274 340 W CB -0.435 29.032 29.460 0.011 0.000 1.148 340 W HN 0.033 nan 8.180 nan 0.000 0.498 341 L N 2.024 123.342 121.223 0.158 0.000 2.046 341 L HA -0.096 4.248 4.340 0.006 0.000 0.208 341 L C 2.625 179.399 176.870 -0.159 0.000 1.077 341 L CA 3.301 58.094 54.840 -0.079 0.000 0.747 341 L CB -1.676 40.478 42.059 0.159 0.000 0.896 341 L HN 0.263 nan 8.230 nan 0.000 0.432 342 E N -0.044 120.126 120.200 -0.049 0.000 2.118 342 E HA -0.263 4.091 4.350 0.006 0.000 0.195 342 E C 2.270 178.802 176.600 -0.113 0.000 0.992 342 E CA 1.760 58.132 56.400 -0.048 0.000 0.804 342 E CB -0.754 28.953 29.700 0.010 0.000 0.741 342 E HN 0.659 nan 8.360 nan 0.000 0.458 343 R N -0.298 120.105 120.500 -0.162 0.000 2.075 343 R HA -0.028 4.316 4.340 0.006 0.000 0.232 343 R C 1.608 177.742 176.300 -0.277 0.000 1.126 343 R CA 0.815 56.801 56.100 -0.189 0.000 0.963 343 R CB -0.206 29.988 30.300 -0.177 0.000 0.858 343 R HN 0.406 nan 8.270 nan 0.000 0.435 344 Q N 0.000 119.510 119.800 -0.484 0.000 2.315 344 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 344 Q CA 0.000 55.510 55.803 -0.488 0.000 1.022 344 Q CB 0.000 28.262 28.738 -0.793 0.000 1.108 344 Q HN 0.000 nan 8.270 nan 0.000 0.481