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 3g9w_1_A DATA FIRST_RESID 192 DATA SEQUENCE GIDPFTKFFY SDQNVDSRDP VQLNLLYVQA RDDILNGSHP VSFEKACEFG DATA SEQUENCE GFQAQIQFGP HVEHKHKPGF LDLKEFLPKE YIKQRGAEKR IFQEHKNCGE DATA SEQUENCE MSEIEAKVKY VKLARSLRTY GVSFFLVKEK MKGKNKLVPR LLGITKDSVM DATA SEQUENCE RVDEKTKEVL QEWPLTTVKR WAASPKSFTL DFGEYQESYY SVQTTEGEQI DATA SEQUENCE SQLIAGYIDI ILKKKQS 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 192 G C 0.000 174.899 174.900 -0.002 0.000 0.946 192 G CA 0.000 45.101 45.100 0.002 0.000 0.502 193 I N -2.569 118.000 120.570 -0.002 0.000 1.677 193 I HA 0.301 4.470 4.170 -0.001 0.000 0.316 193 I C -2.844 173.264 176.117 -0.016 0.000 3.048 193 I CA -1.026 60.270 61.300 -0.007 0.000 1.008 193 I CB 1.162 39.153 38.000 -0.016 0.000 2.394 193 I HN -0.034 nan 8.210 nan 0.000 0.690 194 D N 4.082 124.470 120.400 -0.019 0.000 2.473 194 D HA 0.550 5.190 4.640 -0.001 0.000 0.253 194 D C -2.059 174.184 176.300 -0.095 0.000 1.233 194 D CA -2.045 51.942 54.000 -0.022 0.000 0.908 194 D CB 2.436 43.265 40.800 0.048 0.000 1.170 194 D HN 0.315 nan 8.370 nan 0.000 0.558 195 P HA 0.007 nan 4.420 nan 0.000 0.220 195 P C 0.897 177.987 177.300 -0.350 0.000 1.148 195 P CA 0.761 63.629 63.100 -0.386 0.000 0.803 195 P CB 0.020 31.318 31.700 -0.670 0.000 0.782 196 F N -0.770 119.174 119.950 -0.010 0.000 2.811 196 F HA 0.007 4.534 4.527 -0.001 0.000 0.301 196 F C 1.886 177.690 175.800 0.005 0.000 1.151 196 F CA 0.754 58.740 58.000 -0.022 0.000 1.412 196 F CB -0.926 38.047 39.000 -0.046 0.000 1.113 196 F HN -0.043 nan 8.300 nan 0.000 0.579 197 T N -2.816 111.815 114.554 0.129 0.000 3.118 197 T HA 0.053 4.402 4.350 -0.001 0.000 0.260 197 T C 0.686 175.454 174.700 0.114 0.000 1.139 197 T CA 0.117 62.282 62.100 0.108 0.000 1.085 197 T CB -0.211 68.701 68.868 0.074 0.000 0.934 197 T HN 0.070 nan 8.240 nan 0.000 0.518 198 K N 0.774 121.244 120.400 0.116 0.000 2.095 198 K HA 0.463 4.783 4.320 -0.001 0.000 0.252 198 K C -0.469 176.262 176.600 0.218 0.000 0.977 198 K CA -1.108 55.269 56.287 0.150 0.000 0.900 198 K CB 0.828 33.397 32.500 0.115 0.000 1.060 198 K HN 0.198 nan 8.250 nan 0.000 0.449 199 F N 2.559 122.578 119.950 0.114 0.000 2.629 199 F HA 0.055 4.581 4.527 -0.001 0.000 0.377 199 F C -0.564 175.370 175.800 0.223 0.000 1.101 199 F CA 0.040 58.122 58.000 0.137 0.000 1.301 199 F CB 0.168 39.213 39.000 0.076 0.000 1.062 199 F HN 0.341 nan 8.300 nan 0.000 0.583 200 F N 8.266 127.736 119.950 -0.799 0.000 2.540 200 F HA 0.566 5.093 4.527 -0.001 0.000 0.317 200 F C -2.075 173.245 175.800 -0.801 0.000 1.104 200 F CA -1.240 56.383 58.000 -0.629 0.000 0.913 200 F CB 1.160 40.019 39.000 -0.236 0.000 1.170 200 F HN 0.506 nan 8.300 nan 0.000 0.450 201 Y N 3.994 123.312 120.300 -1.636 0.000 2.409 201 Y HA 0.472 5.021 4.550 -0.001 0.000 0.321 201 Y C -1.759 173.616 175.900 -0.876 0.000 1.209 201 Y CA -0.475 56.872 58.100 -1.254 0.000 1.086 201 Y CB 1.345 39.449 38.460 -0.593 0.000 1.320 201 Y HN 0.722 nan 8.280 nan 0.000 0.440 202 S N 5.044 119.934 115.700 -1.350 0.000 2.614 202 S HA 0.653 5.122 4.470 -0.001 0.000 0.275 202 S C -1.769 172.405 174.600 -0.710 0.000 1.161 202 S CA -0.401 57.378 58.200 -0.703 0.000 0.969 202 S CB 0.871 63.882 63.200 -0.314 0.000 1.059 202 S HN 0.837 nan 8.310 nan 0.000 0.482 203 D N 2.353 122.505 120.400 -0.414 0.000 2.801 203 D HA 0.236 4.876 4.640 -0.001 0.000 0.277 203 D C 1.059 177.310 176.300 -0.081 0.000 1.125 203 D CA -0.516 53.349 54.000 -0.224 0.000 1.102 203 D CB -0.001 40.715 40.800 -0.140 0.000 1.400 203 D HN 0.518 nan 8.370 nan 0.000 0.601 204 Q N -0.726 119.049 119.800 -0.041 0.000 2.364 204 Q HA -0.037 4.303 4.340 -0.001 0.000 0.207 204 Q C 0.293 176.295 176.000 0.002 0.000 0.970 204 Q CA 1.050 56.844 55.803 -0.016 0.000 0.888 204 Q CB -0.296 28.437 28.738 -0.009 0.000 0.951 204 Q HN 0.281 nan 8.270 nan 0.000 0.469 205 N N 0.202 118.908 118.700 0.011 0.000 2.439 205 N HA 0.103 4.843 4.740 -0.001 0.000 0.176 205 N C -0.003 175.531 175.510 0.039 0.000 1.029 205 N CA 0.560 53.621 53.050 0.018 0.000 0.886 205 N CB 1.221 39.704 38.487 -0.008 0.000 1.057 205 N HN 0.118 nan 8.380 nan 0.000 0.437 206 V N 0.024 119.974 119.914 0.061 0.000 3.178 206 V HA 0.461 4.581 4.120 -0.001 0.000 0.302 206 V C -2.012 174.132 176.094 0.083 0.000 1.262 206 V CA -0.746 61.605 62.300 0.085 0.000 1.030 206 V CB 2.861 34.752 31.823 0.112 0.000 1.074 206 V HN 0.004 nan 8.190 nan 0.000 0.438 207 D N 1.901 122.348 120.400 0.077 0.000 2.891 207 D HA 0.317 4.956 4.640 -0.001 0.000 0.224 207 D C 0.746 177.092 176.300 0.076 0.000 1.321 207 D CA 0.358 54.385 54.000 0.045 0.000 0.929 207 D CB 2.347 43.164 40.800 0.028 0.000 1.551 207 D HN 0.641 nan 8.370 nan 0.000 0.574 208 S N 3.250 118.997 115.700 0.079 0.000 2.469 208 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 208 S C 1.395 176.066 174.600 0.119 0.000 0.998 208 S CA 0.610 58.888 58.200 0.130 0.000 0.957 208 S CB -0.050 63.230 63.200 0.135 0.000 0.764 208 S HN 0.509 nan 8.310 nan 0.000 0.514 209 R N 0.816 121.383 120.500 0.112 0.000 2.310 209 R HA 0.232 4.572 4.340 -0.001 0.000 0.202 209 R C -0.203 176.133 176.300 0.059 0.000 0.933 209 R CA 0.555 56.712 56.100 0.095 0.000 1.054 209 R CB 0.057 30.426 30.300 0.115 0.000 0.985 209 R HN 0.303 nan 8.270 nan 0.000 0.489 210 D N 0.019 120.453 120.400 0.058 0.000 2.441 210 D HA 0.176 4.816 4.640 -0.001 0.000 0.287 210 D C -2.035 174.290 176.300 0.041 0.000 1.198 210 D CA -2.488 51.538 54.000 0.043 0.000 0.894 210 D CB 1.356 42.181 40.800 0.040 0.000 1.070 210 D HN -0.181 nan 8.370 nan 0.000 0.499 211 P HA -0.154 nan 4.420 nan 0.000 0.216 211 P C 1.563 178.877 177.300 0.025 0.000 1.153 211 P CA 0.666 63.783 63.100 0.029 0.000 0.858 211 P CB 0.467 32.179 31.700 0.021 0.000 0.789 212 V N -0.486 119.442 119.914 0.023 0.000 2.323 212 V HA -0.228 3.892 4.120 -0.001 0.000 0.244 212 V C 2.672 178.783 176.094 0.028 0.000 1.041 212 V CA 1.849 64.162 62.300 0.022 0.000 1.025 212 V CB -1.413 30.421 31.823 0.017 0.000 0.656 212 V HN 0.079 nan 8.190 nan 0.000 0.451 213 Q N 0.295 120.114 119.800 0.031 0.000 2.124 213 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 213 Q C 1.973 178.003 176.000 0.049 0.000 0.977 213 Q CA 1.850 57.676 55.803 0.037 0.000 0.850 213 Q CB -0.594 28.166 28.738 0.037 0.000 0.901 213 Q HN 0.566 nan 8.270 nan 0.000 0.429 214 L N 0.561 121.815 121.223 0.051 0.000 2.046 214 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 214 L C 1.868 178.785 176.870 0.079 0.000 1.077 214 L CA 2.412 57.290 54.840 0.062 0.000 0.747 214 L CB -1.014 41.075 42.059 0.050 0.000 0.896 214 L HN 0.349 nan 8.230 nan 0.000 0.432 215 N N -0.753 117.984 118.700 0.062 0.000 2.166 215 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 215 N C 1.790 177.361 175.510 0.100 0.000 1.019 215 N CA 1.662 54.766 53.050 0.090 0.000 0.856 215 N CB -0.256 38.262 38.487 0.051 0.000 0.993 215 N HN 0.472 nan 8.380 nan 0.000 0.426 216 L N -0.084 121.176 121.223 0.061 0.000 2.046 216 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 216 L C 2.161 179.059 176.870 0.046 0.000 1.077 216 L CA 0.875 55.739 54.840 0.039 0.000 0.747 216 L CB -0.566 41.510 42.059 0.030 0.000 0.896 216 L HN 0.268 nan 8.230 nan 0.000 0.432 217 L N -1.381 119.887 121.223 0.075 0.000 2.046 217 L HA -0.272 4.067 4.340 -0.001 0.000 0.208 217 L C 2.688 179.623 176.870 0.109 0.000 1.077 217 L CA 1.362 56.258 54.840 0.093 0.000 0.747 217 L CB -0.758 41.364 42.059 0.104 0.000 0.896 217 L HN 0.205 nan 8.230 nan 0.000 0.432 218 Y N 0.518 120.811 120.300 -0.011 0.000 2.114 218 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 218 Y C 2.416 178.246 175.900 -0.117 0.000 1.143 218 Y CA 1.648 59.704 58.100 -0.074 0.000 1.135 218 Y CB -0.572 37.807 38.460 -0.135 0.000 0.980 218 Y HN -0.171 nan 8.280 nan 0.000 0.499 219 V N 0.745 120.507 119.914 -0.253 0.000 2.332 219 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 219 V C 2.421 178.356 176.094 -0.266 0.000 1.055 219 V CA 2.324 64.415 62.300 -0.350 0.000 1.038 219 V CB -0.877 30.860 31.823 -0.142 0.000 0.651 219 V HN 0.451 nan 8.190 nan 0.000 0.450 220 Q N 0.421 120.143 119.800 -0.130 0.000 2.050 220 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 220 Q C 2.123 178.085 176.000 -0.063 0.000 0.980 220 Q CA 2.292 58.050 55.803 -0.075 0.000 0.840 220 Q CB -0.588 28.141 28.738 -0.014 0.000 0.898 220 Q HN 0.580 nan 8.270 nan 0.000 0.424 221 A N 0.671 123.481 122.820 -0.018 0.000 1.898 221 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 221 A C 2.185 179.782 177.584 0.021 0.000 1.181 221 A CA 1.558 53.649 52.037 0.090 0.000 0.620 221 A CB -0.686 18.462 19.000 0.247 0.000 0.819 221 A HN 0.424 nan 8.150 nan 0.000 0.442 222 R N -0.295 120.090 120.500 -0.191 0.000 2.073 222 R HA -0.174 4.166 4.340 -0.001 0.000 0.234 222 R C 1.462 177.638 176.300 -0.207 0.000 1.134 222 R CA 1.950 57.876 56.100 -0.291 0.000 0.952 222 R CB -0.484 29.261 30.300 -0.926 0.000 0.850 222 R HN 0.413 nan 8.270 nan 0.000 0.433 223 D N 0.867 121.132 120.400 -0.226 0.000 2.104 223 D HA -0.167 4.473 4.640 -0.001 0.000 0.194 223 D C 1.549 177.790 176.300 -0.098 0.000 0.994 223 D CA 1.418 55.325 54.000 -0.155 0.000 0.830 223 D CB -0.494 40.221 40.800 -0.142 0.000 0.959 223 D HN 0.273 nan 8.370 nan 0.000 0.452 224 D N -0.080 120.277 120.400 -0.072 0.000 2.149 224 D HA -0.098 4.542 4.640 -0.001 0.000 0.198 224 D C 2.244 178.532 176.300 -0.021 0.000 0.990 224 D CA 0.469 54.450 54.000 -0.032 0.000 0.839 224 D CB -0.170 40.628 40.800 -0.003 0.000 0.948 224 D HN 0.297 nan 8.370 nan 0.000 0.460 225 I N 0.134 120.664 120.570 -0.066 0.000 2.277 225 I HA -0.160 4.010 4.170 -0.001 0.000 0.243 225 I C 2.336 178.407 176.117 -0.076 0.000 1.094 225 I CA 0.449 61.669 61.300 -0.134 0.000 1.393 225 I CB -0.007 37.791 38.000 -0.337 0.000 1.078 225 I HN -0.052 nan 8.210 nan 0.000 0.417 226 L N 1.265 122.447 121.223 -0.069 0.000 2.131 226 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 226 L C 1.838 178.681 176.870 -0.046 0.000 1.092 226 L CA 1.434 56.245 54.840 -0.048 0.000 0.759 226 L CB -0.705 41.304 42.059 -0.082 0.000 0.903 226 L HN 0.504 nan 8.230 nan 0.000 0.435 227 N N -0.658 118.009 118.700 -0.056 0.000 2.280 227 N HA 0.063 4.802 4.740 -0.001 0.000 0.192 227 N C 1.159 176.640 175.510 -0.048 0.000 1.109 227 N CA 0.724 53.743 53.050 -0.052 0.000 0.855 227 N CB 0.647 39.100 38.487 -0.056 0.000 0.974 227 N HN 0.187 nan 8.380 nan 0.000 0.482 228 G N -0.898 107.876 108.800 -0.043 0.000 2.175 228 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.244 228 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.244 228 G C 1.093 175.980 174.900 -0.022 0.000 0.982 228 G CA 0.418 45.492 45.100 -0.044 0.000 0.641 228 G HN 0.330 nan 8.290 nan 0.000 0.527 229 S N -0.747 114.946 115.700 -0.013 0.000 2.399 229 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 229 S C 0.957 175.612 174.600 0.092 0.000 1.022 229 S CA 1.235 59.437 58.200 0.004 0.000 0.983 229 S CB -0.124 63.057 63.200 -0.032 0.000 0.803 229 S HN 0.794 nan 8.310 nan 0.000 0.480 230 H N 1.889 120.934 119.070 -0.041 0.000 2.683 230 H HA 0.299 4.855 4.556 -0.001 0.000 0.270 230 H C -3.072 172.229 175.328 -0.045 0.000 1.201 230 H CA -2.799 53.237 56.048 -0.019 0.000 1.277 230 H CB 0.639 30.373 29.762 -0.048 0.000 1.400 230 H HN 0.090 nan 8.280 nan 0.000 0.504 231 P HA -0.022 nan 4.420 nan 0.000 0.271 231 P C -0.770 176.462 177.300 -0.113 0.000 1.220 231 P CA -0.098 62.939 63.100 -0.105 0.000 0.768 231 P CB 1.274 32.799 31.700 -0.290 0.000 0.848 232 V N 0.005 119.896 119.914 -0.038 0.000 3.130 232 V HA 0.758 4.878 4.120 -0.001 0.000 0.310 232 V C 0.006 176.182 176.094 0.135 0.000 1.158 232 V CA -1.106 61.196 62.300 0.003 0.000 1.029 232 V CB 1.631 33.447 31.823 -0.011 0.000 1.057 232 V HN 0.569 nan 8.190 nan 0.000 0.436 233 S N 1.388 117.127 115.700 0.064 0.000 2.600 233 S HA 0.292 4.762 4.470 -0.001 0.000 0.265 233 S C 0.727 175.218 174.600 -0.182 0.000 1.325 233 S CA 0.366 58.588 58.200 0.037 0.000 1.002 233 S CB 0.373 63.572 63.200 -0.002 0.000 0.921 233 S HN 1.221 nan 8.310 nan 0.000 0.554 234 F N 1.140 120.742 119.950 -0.581 0.000 2.095 234 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 234 F C 2.450 177.968 175.800 -0.470 0.000 1.104 234 F CA 2.183 59.596 58.000 -0.978 0.000 1.232 234 F CB -0.644 37.947 39.000 -0.680 0.000 0.987 234 F HN 0.947 nan 8.300 nan 0.000 0.475 235 E N 0.090 120.065 120.200 -0.374 0.000 2.058 235 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 235 E C 2.135 178.508 176.600 -0.378 0.000 0.997 235 E CA 1.328 57.493 56.400 -0.392 0.000 0.801 235 E CB -0.026 29.557 29.700 -0.195 0.000 0.746 235 E HN 0.254 nan 8.360 nan 0.000 0.450 236 K N 0.105 120.342 120.400 -0.271 0.000 2.103 236 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 236 K C 2.090 178.594 176.600 -0.160 0.000 1.052 236 K CA 0.902 57.034 56.287 -0.258 0.000 0.945 236 K CB -0.389 32.046 32.500 -0.108 0.000 0.722 236 K HN 0.179 nan 8.250 nan 0.000 0.443 237 A N 1.149 123.918 122.820 -0.086 0.000 1.917 237 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 237 A C 2.614 180.163 177.584 -0.058 0.000 1.182 237 A CA 1.931 53.991 52.037 0.039 0.000 0.633 237 A CB -1.044 17.942 19.000 -0.025 0.000 0.819 237 A HN 0.394 nan 8.150 nan 0.000 0.448 238 C N -1.041 118.066 119.300 -0.320 0.000 2.450 238 C HA -0.015 4.445 4.460 -0.001 0.000 0.279 238 C C 2.585 177.410 174.990 -0.275 0.000 1.335 238 C CA 0.879 59.701 59.018 -0.326 0.000 1.749 238 C CB -1.253 26.167 27.740 -0.534 0.000 1.963 238 C HN 0.679 nan 8.230 nan 0.000 0.501 239 E N 0.318 120.304 120.200 -0.356 0.000 2.051 239 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 239 E C 1.807 178.161 176.600 -0.410 0.000 0.991 239 E CA 1.342 57.459 56.400 -0.472 0.000 0.799 239 E CB -0.237 29.120 29.700 -0.572 0.000 0.748 239 E HN 0.693 nan 8.360 nan 0.000 0.449 240 F N 0.517 120.379 119.950 -0.147 0.000 2.095 240 F HA -0.155 4.372 4.527 0.000 0.000 0.298 240 F C 2.541 178.479 175.800 0.230 0.000 1.104 240 F CA 0.999 58.983 58.000 -0.027 0.000 1.232 240 F CB -0.691 38.203 39.000 -0.176 0.000 0.987 240 F HN 0.129 nan 8.300 nan 0.000 0.475 241 G N -0.142 108.840 108.800 0.303 0.000 2.469 241 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 241 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 241 G C 1.949 176.960 174.900 0.185 0.000 1.136 241 G CA 0.981 46.257 45.100 0.294 0.000 0.759 241 G HN 0.518 nan 8.290 nan 0.000 0.562 242 G N 0.140 108.934 108.800 -0.011 0.000 2.402 242 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.216 242 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.216 242 G C 1.648 176.540 174.900 -0.014 0.000 1.162 242 G CA 0.571 45.613 45.100 -0.098 0.000 0.777 242 G HN 0.440 nan 8.290 nan 0.000 0.539 243 F N 0.381 120.416 119.950 0.143 0.000 2.186 243 F HA -0.041 4.485 4.527 -0.001 0.000 0.299 243 F C 2.972 178.870 175.800 0.163 0.000 1.090 243 F CA 1.256 59.361 58.000 0.175 0.000 1.307 243 F CB -0.033 39.156 39.000 0.316 0.000 1.019 243 F HN 0.147 nan 8.300 nan 0.000 0.489 244 Q N 0.613 120.686 119.800 0.454 0.000 2.096 244 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 244 Q C 2.347 178.440 176.000 0.154 0.000 0.982 244 Q CA 1.575 57.551 55.803 0.288 0.000 0.850 244 Q CB -0.218 28.709 28.738 0.316 0.000 0.901 244 Q HN 0.410 nan 8.270 nan 0.000 0.422 245 A N 0.349 123.246 122.820 0.128 0.000 1.902 245 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 245 A C 1.954 179.344 177.584 -0.324 0.000 1.181 245 A CA 1.721 53.645 52.037 -0.188 0.000 0.623 245 A CB -0.723 17.991 19.000 -0.478 0.000 0.818 245 A HN 0.478 nan 8.150 nan 0.000 0.443 246 Q N 0.058 119.766 119.800 -0.153 0.000 2.096 246 Q HA -0.116 4.224 4.340 -0.001 0.000 0.204 246 Q C 1.728 177.748 176.000 0.034 0.000 0.982 246 Q CA 1.963 57.836 55.803 0.116 0.000 0.850 246 Q CB -0.462 28.421 28.738 0.241 0.000 0.901 246 Q HN 0.701 nan 8.270 nan 0.000 0.422 247 I N -0.132 120.412 120.570 -0.045 0.000 2.252 247 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 247 I C 2.239 178.268 176.117 -0.146 0.000 1.102 247 I CA 1.426 62.649 61.300 -0.128 0.000 1.385 247 I CB -0.200 37.658 38.000 -0.237 0.000 1.064 247 I HN 0.324 nan 8.210 nan 0.000 0.414 248 Q N -0.587 119.052 119.800 -0.267 0.000 2.302 248 Q HA 0.034 4.374 4.340 -0.001 0.000 0.202 248 Q C 1.550 177.372 176.000 -0.296 0.000 0.936 248 Q CA 1.089 56.654 55.803 -0.397 0.000 0.886 248 Q CB 0.286 28.621 28.738 -0.672 0.000 0.986 248 Q HN 0.515 nan 8.270 nan 0.000 0.487 249 F N -0.683 119.332 119.950 0.107 0.000 2.752 249 F HA 0.337 4.864 4.527 -0.001 0.000 0.310 249 F C 1.228 177.115 175.800 0.145 0.000 1.097 249 F CA -0.075 58.004 58.000 0.131 0.000 1.238 249 F CB 1.013 40.029 39.000 0.027 0.000 1.061 249 F HN 0.076 nan 8.300 nan 0.000 0.591 250 G N 1.094 110.049 108.800 0.258 0.000 2.681 250 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 250 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 250 G C -2.887 172.202 174.900 0.315 0.000 1.353 250 G CA -1.409 43.825 45.100 0.224 0.000 0.872 250 G HN -0.062 nan 8.290 nan 0.000 0.557 251 P HA 0.212 nan 4.420 nan 0.000 0.266 251 P C 0.031 177.377 177.300 0.076 0.000 1.193 251 P CA 0.343 63.522 63.100 0.132 0.000 0.770 251 P CB 0.243 31.980 31.700 0.062 0.000 0.836 252 H N 2.289 121.164 119.070 -0.326 0.000 2.929 252 H HA 0.200 4.756 4.556 0.000 0.000 0.317 252 H C -0.676 174.541 175.328 -0.185 0.000 1.031 252 H CA 0.363 56.109 56.048 -0.503 0.000 1.466 252 H CB 0.065 29.338 29.762 -0.815 0.000 1.482 252 H HN -0.008 nan 8.280 nan 0.000 0.561 253 V N 7.611 127.189 119.914 -0.560 0.000 2.293 253 V HA 0.032 4.152 4.120 -0.001 0.000 0.275 253 V C 1.140 176.582 176.094 -1.086 0.000 1.021 253 V CA -0.141 61.693 62.300 -0.778 0.000 0.815 253 V CB 0.837 32.178 31.823 -0.803 0.000 1.025 253 V HN 1.024 nan 8.190 nan 0.000 0.448 254 E N 3.436 123.165 120.200 -0.785 0.000 2.160 254 E HA -0.298 4.052 4.350 -0.001 0.000 0.195 254 E C 1.344 177.669 176.600 -0.458 0.000 0.991 254 E CA 2.143 58.229 56.400 -0.523 0.000 0.810 254 E CB -0.216 29.391 29.700 -0.154 0.000 0.742 254 E HN 1.000 nan 8.360 nan 0.000 0.466 255 H N -0.574 118.287 119.070 -0.348 0.000 2.539 255 H HA 0.364 4.920 4.556 -0.000 0.000 0.269 255 H C 1.511 176.631 175.328 -0.346 0.000 0.980 255 H CA 0.469 56.350 56.048 -0.277 0.000 1.152 255 H CB 0.292 29.937 29.762 -0.195 0.000 1.407 255 H HN 0.150 nan 8.280 nan 0.000 0.564 256 K N 0.081 120.109 120.400 -0.620 0.000 2.412 256 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 256 K C -0.277 175.757 176.600 -0.943 0.000 1.275 256 K CA -0.100 55.778 56.287 -0.682 0.000 0.910 256 K CB 0.498 32.457 32.500 -0.902 0.000 1.346 256 K HN 0.438 nan 8.250 nan 0.000 0.490 257 H N 2.445 120.914 119.070 -1.002 0.000 2.882 257 H HA 0.155 4.711 4.556 -0.001 0.000 0.258 257 H C -0.916 173.581 175.328 -1.384 0.000 1.579 257 H CA -0.471 54.786 56.048 -1.318 0.000 1.340 257 H CB 0.346 29.379 29.762 -1.215 0.000 1.645 257 H HN 0.088 nan 8.280 nan 0.000 0.541 258 K N 1.041 121.064 120.400 -0.628 0.000 2.444 258 K HA 0.505 4.825 4.320 -0.001 0.000 0.252 258 K C -3.292 173.438 176.600 0.218 0.000 0.993 258 K CA -2.730 53.397 56.287 -0.267 0.000 0.847 258 K CB 1.326 33.741 32.500 -0.141 0.000 1.340 258 K HN -0.014 nan 8.250 nan 0.000 0.446 259 P HA -0.083 nan 4.420 nan 0.000 0.259 259 P C 0.552 177.987 177.300 0.226 0.000 1.163 259 P CA 1.721 65.002 63.100 0.302 0.000 0.760 259 P CB 0.229 32.042 31.700 0.188 0.000 0.762 260 G N 2.514 111.449 108.800 0.226 0.000 2.259 260 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 260 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 260 G C 0.737 175.747 174.900 0.184 0.000 1.001 260 G CA 0.104 45.301 45.100 0.162 0.000 0.627 260 G HN 0.507 nan 8.290 nan 0.000 0.501 261 F N 1.629 121.656 119.950 0.129 0.000 2.259 261 F HA 0.491 5.018 4.527 -0.001 0.000 0.298 261 F C 1.136 176.980 175.800 0.075 0.000 1.088 261 F CA 0.638 58.694 58.000 0.093 0.000 1.358 261 F CB 0.087 39.153 39.000 0.110 0.000 1.040 261 F HN 0.114 nan 8.300 nan 0.000 0.505 262 L N 1.019 122.330 121.223 0.147 0.000 2.334 262 L HA 0.177 4.517 4.340 -0.001 0.000 0.277 262 L C -0.406 176.476 176.870 0.020 0.000 1.075 262 L CA -0.764 54.073 54.840 -0.006 0.000 0.804 262 L CB 0.657 42.629 42.059 -0.146 0.000 1.174 262 L HN -0.129 nan 8.230 nan 0.000 0.438 263 D N 2.911 123.366 120.400 0.093 0.000 2.435 263 D HA 0.109 4.749 4.640 -0.001 0.000 0.230 263 D C 1.139 177.570 176.300 0.219 0.000 1.215 263 D CA 0.064 54.144 54.000 0.133 0.000 0.947 263 D CB 0.675 41.557 40.800 0.137 0.000 1.048 263 D HN 0.413 nan 8.370 nan 0.000 0.512 264 L N 3.310 124.621 121.223 0.147 0.000 2.089 264 L HA -0.254 4.086 4.340 -0.001 0.000 0.213 264 L C 2.437 179.428 176.870 0.202 0.000 1.079 264 L CA 1.372 56.312 54.840 0.167 0.000 0.758 264 L CB -0.365 41.759 42.059 0.108 0.000 0.891 264 L HN 0.487 nan 8.230 nan 0.000 0.433 265 K N -0.896 119.589 120.400 0.143 0.000 2.362 265 K HA -0.151 4.169 4.320 -0.001 0.000 0.200 265 K C 1.376 178.027 176.600 0.085 0.000 1.046 265 K CA 0.941 57.288 56.287 0.100 0.000 0.952 265 K CB -0.086 32.449 32.500 0.058 0.000 0.753 265 K HN 0.241 nan 8.250 nan 0.000 0.466 266 E N 0.120 120.399 120.200 0.132 0.000 2.371 266 E HA -0.003 4.346 4.350 -0.001 0.000 0.194 266 E C 0.669 177.143 176.600 -0.210 0.000 1.012 266 E CA 0.673 57.061 56.400 -0.021 0.000 0.860 266 E CB 0.052 29.760 29.700 0.013 0.000 0.811 266 E HN 0.444 nan 8.360 nan 0.000 0.502 267 F N -0.697 119.276 119.950 0.039 0.000 2.767 267 F HA 0.281 4.807 4.527 -0.001 0.000 0.323 267 F C 0.575 176.415 175.800 0.068 0.000 1.091 267 F CA -0.023 58.006 58.000 0.048 0.000 1.192 267 F CB 0.988 40.010 39.000 0.037 0.000 1.056 267 F HN -0.211 nan 8.300 nan 0.000 0.571 268 L N -0.034 121.314 121.223 0.209 0.000 2.393 268 L HA 0.502 4.842 4.340 -0.001 0.000 0.260 268 L C -2.575 174.381 176.870 0.144 0.000 1.002 268 L CA -2.309 52.653 54.840 0.202 0.000 0.818 268 L CB 2.097 44.304 42.059 0.246 0.000 1.369 268 L HN -0.334 nan 8.230 nan 0.000 0.412 269 P HA -0.001 nan 4.420 nan 0.000 0.266 269 P C 0.081 177.382 177.300 0.002 0.000 1.195 269 P CA -0.271 62.865 63.100 0.059 0.000 0.768 269 P CB 0.436 32.179 31.700 0.073 0.000 0.838 270 K N 3.855 124.225 120.400 -0.050 0.000 2.113 270 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 270 K C 0.997 177.529 176.600 -0.113 0.000 1.047 270 K CA 1.892 58.148 56.287 -0.053 0.000 0.928 270 K CB -0.590 31.878 32.500 -0.054 0.000 0.716 270 K HN 0.467 nan 8.250 nan 0.000 0.446 271 E N 0.314 120.354 120.200 -0.267 0.000 2.233 271 E HA -0.213 4.137 4.350 -0.001 0.000 0.199 271 E C 0.938 177.293 176.600 -0.407 0.000 1.004 271 E CA 1.528 57.659 56.400 -0.449 0.000 0.819 271 E CB -0.451 28.763 29.700 -0.810 0.000 0.738 271 E HN 0.657 nan 8.360 nan 0.000 0.478 272 Y N -0.504 119.836 120.300 0.065 0.000 2.500 272 Y HA 0.308 4.858 4.550 -0.000 0.000 0.246 272 Y C 1.778 177.744 175.900 0.111 0.000 1.146 272 Y CA -0.638 57.528 58.100 0.111 0.000 1.230 272 Y CB 0.343 38.983 38.460 0.300 0.000 1.214 272 Y HN -0.078 nan 8.280 nan 0.000 0.526 273 I N 0.673 121.345 120.570 0.169 0.000 2.208 273 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 273 I C 1.633 177.813 176.117 0.105 0.000 1.097 273 I CA 1.811 63.189 61.300 0.132 0.000 1.363 273 I CB -0.147 37.901 38.000 0.079 0.000 1.051 273 I HN 0.130 nan 8.210 nan 0.000 0.413 274 K N 0.389 120.830 120.400 0.068 0.000 2.387 274 K HA 0.070 4.390 4.320 -0.001 0.000 0.198 274 K C 0.537 177.151 176.600 0.023 0.000 1.022 274 K CA -0.152 56.159 56.287 0.041 0.000 1.128 274 K CB 0.208 32.719 32.500 0.018 0.000 0.853 274 K HN 0.290 nan 8.250 nan 0.000 0.523 275 Q N 2.108 121.924 119.800 0.027 0.000 2.314 275 Q HA 0.047 4.387 4.340 -0.001 0.000 0.258 275 Q C -0.261 175.715 176.000 -0.040 0.000 0.954 275 Q CA -0.378 55.379 55.803 -0.077 0.000 0.890 275 Q CB 0.811 29.384 28.738 -0.276 0.000 1.210 275 Q HN 0.070 nan 8.270 nan 0.000 0.410 276 R N 2.645 123.105 120.500 -0.066 0.000 2.537 276 R HA -0.031 4.308 4.340 -0.001 0.000 0.281 276 R C 0.508 176.842 176.300 0.056 0.000 0.988 276 R CA 1.405 57.501 56.100 -0.006 0.000 1.077 276 R CB -0.331 29.957 30.300 -0.021 0.000 0.932 276 R HN 1.023 nan 8.270 nan 0.000 0.409 277 G N 2.581 111.434 108.800 0.088 0.000 2.155 277 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.257 277 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.257 277 G C 0.876 175.881 174.900 0.175 0.000 0.983 277 G CA 0.749 45.920 45.100 0.119 0.000 0.676 277 G HN 0.896 nan 8.290 nan 0.000 0.528 278 A N 0.119 123.080 122.820 0.235 0.000 1.884 278 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 278 A C 2.033 179.643 177.584 0.043 0.000 1.197 278 A CA 2.556 54.747 52.037 0.258 0.000 0.637 278 A CB -0.531 18.639 19.000 0.284 0.000 0.827 278 A HN 0.863 nan 8.150 nan 0.000 0.450 279 E N -0.494 119.717 120.200 0.019 0.000 2.077 279 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 279 E C 2.079 178.638 176.600 -0.069 0.000 0.989 279 E CA 1.619 57.958 56.400 -0.101 0.000 0.800 279 E CB -0.130 29.564 29.700 -0.011 0.000 0.746 279 E HN 0.636 nan 8.360 nan 0.000 0.452 280 K N 0.277 120.715 120.400 0.064 0.000 2.097 280 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 280 K C 2.253 178.874 176.600 0.035 0.000 1.049 280 K CA 1.236 57.589 56.287 0.111 0.000 0.933 280 K CB 0.026 32.583 32.500 0.095 0.000 0.717 280 K HN 0.002 nan 8.250 nan 0.000 0.442 281 R N 0.315 120.799 120.500 -0.028 0.000 2.073 281 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 281 R C 2.360 178.563 176.300 -0.162 0.000 1.134 281 R CA 1.713 57.747 56.100 -0.111 0.000 0.952 281 R CB -0.333 29.850 30.300 -0.195 0.000 0.850 281 R HN 0.254 nan 8.270 nan 0.000 0.433 282 I N 0.028 120.473 120.570 -0.209 0.000 2.163 282 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 282 I C 1.825 177.833 176.117 -0.182 0.000 1.085 282 I CA 1.379 62.522 61.300 -0.263 0.000 1.347 282 I CB -0.251 37.517 38.000 -0.387 0.000 1.044 282 I HN 0.073 nan 8.210 nan 0.000 0.408 283 F N 0.698 120.620 119.950 -0.047 0.000 2.234 283 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 283 F C 2.636 178.290 175.800 -0.244 0.000 1.087 283 F CA 1.222 59.184 58.000 -0.064 0.000 1.340 283 F CB -0.874 38.142 39.000 0.027 0.000 1.031 283 F HN 0.109 nan 8.300 nan 0.000 0.500 284 Q N 0.725 120.514 119.800 -0.018 0.000 2.079 284 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 284 Q C 1.971 177.882 176.000 -0.148 0.000 0.974 284 Q CA 1.721 57.457 55.803 -0.112 0.000 0.840 284 Q CB -0.268 28.416 28.738 -0.089 0.000 0.898 284 Q HN 0.248 nan 8.270 nan 0.000 0.430 285 E N -0.621 119.487 120.200 -0.152 0.000 2.106 285 E HA -0.208 4.142 4.350 -0.001 0.000 0.192 285 E C 1.934 178.445 176.600 -0.148 0.000 0.984 285 E CA 1.193 57.463 56.400 -0.216 0.000 0.806 285 E CB -0.498 29.022 29.700 -0.301 0.000 0.750 285 E HN 0.667 nan 8.360 nan 0.000 0.458 286 H N 1.076 120.045 119.070 -0.169 0.000 2.319 286 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 286 H C 2.297 177.557 175.328 -0.114 0.000 1.092 286 H CA 1.733 57.739 56.048 -0.070 0.000 1.302 286 H CB 0.266 30.102 29.762 0.124 0.000 1.373 286 H HN -0.001 nan 8.280 nan 0.000 0.497 287 K N 0.277 120.478 120.400 -0.331 0.000 2.103 287 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 287 K C 1.812 178.314 176.600 -0.164 0.000 1.048 287 K CA 1.574 57.645 56.287 -0.360 0.000 0.930 287 K CB 0.050 32.295 32.500 -0.426 0.000 0.716 287 K HN 0.308 nan 8.250 nan 0.000 0.444 288 N N 0.561 119.175 118.700 -0.142 0.000 2.348 288 N HA -0.145 4.595 4.740 -0.001 0.000 0.185 288 N C 1.445 176.920 175.510 -0.059 0.000 1.019 288 N CA 0.996 53.983 53.050 -0.105 0.000 0.880 288 N CB -0.507 37.898 38.487 -0.137 0.000 0.965 288 N HN 0.301 nan 8.380 nan 0.000 0.437 289 C N -0.243 119.040 119.300 -0.029 0.000 2.456 289 C HA 0.186 4.646 4.460 -0.001 0.000 0.279 289 C C 1.922 176.934 174.990 0.036 0.000 1.427 289 C CA 0.252 59.300 59.018 0.050 0.000 1.778 289 C CB -1.430 26.399 27.740 0.148 0.000 1.842 289 C HN 0.611 nan 8.230 nan 0.000 0.531 290 G N 1.173 109.974 108.800 0.003 0.000 2.622 290 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.307 290 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.307 290 G C 0.379 175.292 174.900 0.022 0.000 1.226 290 G CA 0.724 45.825 45.100 0.003 0.000 0.997 290 G HN 0.472 nan 8.290 nan 0.000 0.551 291 E N 1.390 121.603 120.200 0.023 0.000 2.496 291 E HA 0.182 4.532 4.350 -0.001 0.000 0.200 291 E C 1.407 178.023 176.600 0.026 0.000 1.016 291 E CA 0.243 56.660 56.400 0.030 0.000 0.962 291 E CB -0.121 29.595 29.700 0.027 0.000 1.071 291 E HN 0.738 nan 8.360 nan 0.000 0.457 292 M N 0.464 120.073 119.600 0.016 0.000 2.252 292 M HA 0.095 4.574 4.480 -0.001 0.000 0.329 292 M C 0.632 176.918 176.300 -0.024 0.000 1.101 292 M CA -0.109 55.174 55.300 -0.028 0.000 1.117 292 M CB 0.449 33.002 32.600 -0.077 0.000 1.563 292 M HN -0.120 nan 8.290 nan 0.000 0.445 293 S N 1.182 116.853 115.700 -0.049 0.000 2.608 293 S HA 0.084 4.553 4.470 -0.001 0.000 0.261 293 S C 0.797 175.357 174.600 -0.067 0.000 1.314 293 S CA 0.100 58.282 58.200 -0.030 0.000 0.992 293 S CB 1.092 64.290 63.200 -0.004 0.000 0.935 293 S HN 0.973 nan 8.310 nan 0.000 0.564 294 E N 0.262 120.430 120.200 -0.054 0.000 2.085 294 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 294 E C 1.727 178.238 176.600 -0.149 0.000 0.994 294 E CA 1.439 57.779 56.400 -0.099 0.000 0.801 294 E CB -0.271 29.381 29.700 -0.080 0.000 0.743 294 E HN 0.776 nan 8.360 nan 0.000 0.453 295 I N 0.836 121.349 120.570 -0.095 0.000 2.252 295 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 295 I C 2.631 178.672 176.117 -0.128 0.000 1.102 295 I CA 1.294 62.550 61.300 -0.072 0.000 1.385 295 I CB -0.222 37.795 38.000 0.029 0.000 1.064 295 I HN 0.260 nan 8.210 nan 0.000 0.414 296 E N 1.109 121.166 120.200 -0.238 0.000 2.051 296 E HA -0.262 4.088 4.350 -0.001 0.000 0.192 296 E C 2.272 178.555 176.600 -0.529 0.000 0.991 296 E CA 1.389 57.389 56.400 -0.667 0.000 0.799 296 E CB -0.056 29.112 29.700 -0.887 0.000 0.748 296 E HN 0.481 nan 8.360 nan 0.000 0.449 297 A N 1.167 123.780 122.820 -0.344 0.000 1.908 297 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 297 A C 2.041 179.390 177.584 -0.392 0.000 1.181 297 A CA 1.784 53.636 52.037 -0.307 0.000 0.627 297 A CB -0.389 18.559 19.000 -0.087 0.000 0.818 297 A HN 0.157 nan 8.150 nan 0.000 0.445 298 K N -0.586 119.594 120.400 -0.366 0.000 2.057 298 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 298 K C 1.901 178.402 176.600 -0.165 0.000 1.050 298 K CA 1.280 57.338 56.287 -0.382 0.000 0.935 298 K CB -0.354 31.884 32.500 -0.437 0.000 0.715 298 K HN 0.294 nan 8.250 nan 0.000 0.439 299 V N 1.936 121.753 119.914 -0.162 0.000 2.287 299 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 299 V C 2.024 177.989 176.094 -0.215 0.000 1.053 299 V CA 1.802 64.048 62.300 -0.090 0.000 1.027 299 V CB -0.328 31.528 31.823 0.054 0.000 0.646 299 V HN 0.300 nan 8.190 nan 0.000 0.447 300 K N -1.432 118.710 120.400 -0.430 0.000 2.148 300 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 300 K C 2.109 178.358 176.600 -0.585 0.000 1.050 300 K CA 1.517 57.435 56.287 -0.614 0.000 0.942 300 K CB -0.275 31.689 32.500 -0.893 0.000 0.724 300 K HN 0.586 nan 8.250 nan 0.000 0.446 301 Y N 1.111 121.056 120.300 -0.593 0.000 2.114 301 Y HA -0.278 4.273 4.550 0.000 0.000 0.284 301 Y C 2.059 178.044 175.900 0.141 0.000 1.143 301 Y CA 1.213 59.272 58.100 -0.068 0.000 1.135 301 Y CB -0.081 38.483 38.460 0.173 0.000 0.980 301 Y HN -0.255 nan 8.280 nan 0.000 0.499 302 V N 0.771 120.881 119.914 0.327 0.000 2.392 302 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 302 V C 2.171 178.307 176.094 0.069 0.000 1.059 302 V CA 2.266 64.702 62.300 0.226 0.000 1.051 302 V CB -0.581 31.338 31.823 0.160 0.000 0.658 302 V HN 0.364 nan 8.190 nan 0.000 0.455 303 K N -0.540 119.847 120.400 -0.022 0.000 2.057 303 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 303 K C 2.100 178.679 176.600 -0.036 0.000 1.049 303 K CA 1.437 57.679 56.287 -0.075 0.000 0.931 303 K CB -0.355 32.026 32.500 -0.198 0.000 0.714 303 K HN 0.276 nan 8.250 nan 0.000 0.440 304 L N 1.007 122.224 121.223 -0.010 0.000 2.046 304 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 304 L C 2.169 179.157 176.870 0.196 0.000 1.077 304 L CA 1.722 56.570 54.840 0.013 0.000 0.747 304 L CB -0.633 41.338 42.059 -0.147 0.000 0.896 304 L HN 0.120 nan 8.230 nan 0.000 0.432 305 A N -0.227 122.794 122.820 0.334 0.000 1.865 305 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 305 A C 2.327 180.035 177.584 0.205 0.000 1.191 305 A CA 1.783 54.050 52.037 0.383 0.000 0.623 305 A CB -0.580 18.594 19.000 0.290 0.000 0.826 305 A HN 0.500 nan 8.150 nan 0.000 0.444 306 R N 0.393 120.797 120.500 -0.161 0.000 2.193 306 R HA -0.091 4.249 4.340 -0.001 0.000 0.229 306 R C 2.310 178.533 176.300 -0.129 0.000 1.110 306 R CA 1.424 57.237 56.100 -0.479 0.000 0.988 306 R CB -0.549 29.466 30.300 -0.475 0.000 0.871 306 R HN 0.727 nan 8.270 nan 0.000 0.458 307 S N 0.496 116.193 115.700 -0.006 0.000 2.489 307 S HA 0.020 4.490 4.470 -0.001 0.000 0.228 307 S C 1.050 175.697 174.600 0.079 0.000 0.995 307 S CA 0.096 58.311 58.200 0.025 0.000 0.934 307 S CB -0.179 63.028 63.200 0.012 0.000 0.771 307 S HN 0.099 nan 8.310 nan 0.000 0.522 308 L N 1.792 123.113 121.223 0.163 0.000 2.371 308 L HA 0.397 4.737 4.340 -0.001 0.000 0.272 308 L C 1.845 178.842 176.870 0.213 0.000 1.124 308 L CA -0.738 54.227 54.840 0.209 0.000 0.816 308 L CB 0.547 42.801 42.059 0.325 0.000 1.129 308 L HN 0.067 nan 8.230 nan 0.000 0.448 309 R N 0.549 121.147 120.500 0.163 0.000 2.193 309 R HA -0.115 4.225 4.340 -0.001 0.000 0.229 309 R C 1.782 178.193 176.300 0.185 0.000 1.110 309 R CA 1.682 57.864 56.100 0.138 0.000 0.988 309 R CB -0.294 30.064 30.300 0.095 0.000 0.871 309 R HN 0.850 nan 8.270 nan 0.000 0.458 310 T N -2.793 111.930 114.554 0.281 0.000 3.118 310 T HA -0.097 4.253 4.350 -0.001 0.000 0.260 310 T C 0.639 175.414 174.700 0.126 0.000 1.139 310 T CA -0.085 62.238 62.100 0.371 0.000 1.085 310 T CB -0.346 68.809 68.868 0.479 0.000 0.934 310 T HN 0.141 nan 8.240 nan 0.000 0.518 311 Y N 2.559 122.822 120.300 -0.063 0.000 2.610 311 Y HA 0.357 4.907 4.550 -0.001 0.000 0.332 311 Y C 1.432 177.196 175.900 -0.226 0.000 1.201 311 Y CA 0.581 58.473 58.100 -0.347 0.000 1.465 311 Y CB -0.141 38.258 38.460 -0.102 0.000 1.283 311 Y HN 0.394 nan 8.280 nan 0.000 0.563 312 G N 3.498 111.680 108.800 -1.030 0.000 2.155 312 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.257 312 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.257 312 G C -0.630 174.051 174.900 -0.365 0.000 0.983 312 G CA 0.206 44.909 45.100 -0.662 0.000 0.676 312 G HN 0.731 nan 8.290 nan 0.000 0.528 313 V N 0.843 120.557 119.914 -0.334 0.000 2.427 313 V HA 0.610 4.730 4.120 -0.001 0.000 0.286 313 V C 0.647 176.497 176.094 -0.407 0.000 1.034 313 V CA -0.287 61.773 62.300 -0.400 0.000 0.893 313 V CB 1.873 33.379 31.823 -0.528 0.000 0.982 313 V HN 0.284 nan 8.190 nan 0.000 0.452 314 S N 5.044 120.518 115.700 -0.377 0.000 2.411 314 S HA 0.578 5.048 4.470 -0.001 0.000 0.294 314 S C -0.566 173.794 174.600 -0.399 0.000 1.115 314 S CA -0.182 57.847 58.200 -0.284 0.000 1.071 314 S CB -0.115 63.012 63.200 -0.120 0.000 0.967 314 S HN 0.445 nan 8.310 nan 0.000 0.488 315 F N 2.533 122.354 119.950 -0.215 0.000 2.422 315 F HA 0.595 5.121 4.527 -0.001 0.000 0.333 315 F C -0.150 175.430 175.800 -0.368 0.000 1.095 315 F CA -0.795 57.126 58.000 -0.132 0.000 1.038 315 F CB 1.009 39.977 39.000 -0.052 0.000 1.156 315 F HN 0.394 nan 8.300 nan 0.000 0.483 316 F N 2.870 122.929 119.950 0.182 0.000 2.520 316 F HA 0.445 4.971 4.527 -0.001 0.000 0.322 316 F C -0.573 175.296 175.800 0.115 0.000 1.103 316 F CA -1.062 56.993 58.000 0.092 0.000 0.926 316 F CB 1.609 40.613 39.000 0.006 0.000 1.154 316 F HN 0.127 nan 8.300 nan 0.000 0.453 317 L N 5.792 127.148 121.223 0.222 0.000 2.315 317 L HA 0.671 5.010 4.340 -0.001 0.000 0.283 317 L C -0.393 176.570 176.870 0.156 0.000 1.089 317 L CA -0.202 54.731 54.840 0.155 0.000 0.833 317 L CB 0.179 42.289 42.059 0.084 0.000 1.170 317 L HN 0.480 nan 8.230 nan 0.000 0.442 318 V N 2.286 122.291 119.914 0.153 0.000 3.156 318 V HA 0.710 4.830 4.120 -0.001 0.000 0.311 318 V C -0.730 175.426 176.094 0.104 0.000 1.208 318 V CA -1.099 61.276 62.300 0.125 0.000 1.063 318 V CB 2.039 33.944 31.823 0.138 0.000 1.098 318 V HN 0.668 nan 8.190 nan 0.000 0.452 319 K N 1.162 121.611 120.400 0.081 0.000 2.324 319 K HA 0.600 4.920 4.320 -0.001 0.000 0.253 319 K C -0.947 175.689 176.600 0.060 0.000 0.932 319 K CA -0.510 55.819 56.287 0.070 0.000 0.799 319 K CB 2.230 34.760 32.500 0.051 0.000 1.154 319 K HN 0.979 nan 8.250 nan 0.000 0.425 320 E N 1.672 121.920 120.200 0.080 0.000 2.339 320 E HA 0.306 4.656 4.350 -0.001 0.000 0.262 320 E C -1.008 175.637 176.600 0.074 0.000 0.934 320 E CA -1.171 55.271 56.400 0.071 0.000 0.802 320 E CB 1.737 31.533 29.700 0.160 0.000 1.275 320 E HN 0.245 nan 8.360 nan 0.000 0.427 321 K N 1.649 122.092 120.400 0.071 0.000 2.412 321 K HA 0.054 4.374 4.320 -0.001 0.000 0.281 321 K C -0.117 176.535 176.600 0.088 0.000 1.027 321 K CA -0.166 56.163 56.287 0.071 0.000 0.989 321 K CB 0.606 33.147 32.500 0.068 0.000 0.935 321 K HN 0.631 nan 8.250 nan 0.000 0.475 322 M N 4.245 123.887 119.600 0.070 0.000 2.228 322 M HA 0.035 4.515 4.480 -0.001 0.000 0.351 322 M C -0.189 176.150 176.300 0.066 0.000 1.233 322 M CA -0.146 55.195 55.300 0.067 0.000 1.129 322 M CB 0.601 33.232 32.600 0.052 0.000 1.604 322 M HN 0.507 nan 8.290 nan 0.000 0.457 323 K N 3.948 124.389 120.400 0.069 0.000 2.437 323 K HA 0.092 4.412 4.320 -0.001 0.000 0.277 323 K C 0.780 177.409 176.600 0.049 0.000 1.073 323 K CA 1.506 57.831 56.287 0.063 0.000 1.105 323 K CB -0.502 32.033 32.500 0.059 0.000 0.881 323 K HN 0.878 nan 8.250 nan 0.000 0.475 324 G N 3.263 112.092 108.800 0.047 0.000 2.184 324 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 324 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 324 G C -0.424 174.496 174.900 0.033 0.000 0.975 324 G CA 0.545 45.667 45.100 0.037 0.000 0.642 324 G HN 0.554 nan 8.290 nan 0.000 0.536 325 K N -0.014 120.408 120.400 0.036 0.000 2.371 325 K HA 0.369 4.689 4.320 -0.001 0.000 0.251 325 K C -0.752 175.867 176.600 0.032 0.000 0.934 325 K CA -1.093 55.212 56.287 0.031 0.000 0.798 325 K CB 1.230 33.748 32.500 0.031 0.000 1.204 325 K HN 0.017 nan 8.250 nan 0.000 0.427 326 N N 2.658 121.373 118.700 0.026 0.000 2.971 326 N HA 0.043 4.783 4.740 -0.001 0.000 0.294 326 N C -0.778 174.746 175.510 0.024 0.000 1.210 326 N CA 0.432 53.497 53.050 0.024 0.000 1.157 326 N CB -0.015 38.484 38.487 0.020 0.000 1.450 326 N HN 0.373 nan 8.380 nan 0.000 0.527 327 K N 1.072 121.490 120.400 0.029 0.000 2.557 327 K HA 0.316 4.636 4.320 -0.001 0.000 0.257 327 K C -1.432 175.189 176.600 0.034 0.000 0.933 327 K CA -0.569 55.736 56.287 0.028 0.000 0.820 327 K CB 1.400 33.917 32.500 0.028 0.000 1.330 327 K HN 0.112 nan 8.250 nan 0.000 0.432 328 L N 4.340 125.582 121.223 0.032 0.000 2.292 328 L HA 0.531 4.871 4.340 -0.001 0.000 0.284 328 L C 0.038 176.932 176.870 0.041 0.000 1.065 328 L CA -0.937 53.925 54.840 0.037 0.000 0.806 328 L CB 1.403 43.481 42.059 0.031 0.000 1.175 328 L HN 0.429 nan 8.230 nan 0.000 0.431 329 V N 1.410 121.355 119.914 0.051 0.000 3.001 329 V HA 0.719 4.838 4.120 -0.001 0.000 0.314 329 V C -2.728 173.404 176.094 0.064 0.000 1.099 329 V CA -2.626 59.705 62.300 0.052 0.000 0.989 329 V CB 1.882 33.737 31.823 0.053 0.000 1.040 329 V HN 0.457 nan 8.190 nan 0.000 0.434 330 P HA 0.657 nan 4.420 nan 0.000 0.274 330 P C -0.967 176.385 177.300 0.085 0.000 1.231 330 P CA -0.143 62.997 63.100 0.066 0.000 0.790 330 P CB 0.698 32.425 31.700 0.045 0.000 0.951 331 R N 1.251 121.815 120.500 0.108 0.000 2.690 331 R HA 0.491 4.830 4.340 -0.001 0.000 0.269 331 R C -1.753 174.641 176.300 0.157 0.000 1.037 331 R CA -0.602 55.578 56.100 0.132 0.000 0.877 331 R CB 0.705 31.115 30.300 0.184 0.000 1.255 331 R HN 0.300 nan 8.270 nan 0.000 0.467 332 L N 3.472 124.789 121.223 0.156 0.000 2.264 332 L HA 0.516 4.856 4.340 -0.001 0.000 0.289 332 L C -0.592 176.500 176.870 0.371 0.000 1.044 332 L CA -0.982 53.990 54.840 0.220 0.000 0.807 332 L CB 1.323 43.413 42.059 0.052 0.000 1.192 332 L HN 0.439 nan 8.230 nan 0.000 0.425 333 L N 3.638 125.115 121.223 0.423 0.000 2.280 333 L HA 0.706 5.046 4.340 -0.001 0.000 0.287 333 L C 0.132 177.214 176.870 0.354 0.000 1.023 333 L CA 0.120 55.198 54.840 0.397 0.000 0.819 333 L CB 1.342 43.604 42.059 0.338 0.000 1.212 333 L HN 0.499 nan 8.230 nan 0.000 0.420 334 G N 6.094 114.982 108.800 0.148 0.000 2.415 334 G HA2 0.622 4.582 3.960 -0.001 0.000 0.327 334 G HA3 0.622 4.582 3.960 -0.001 0.000 0.327 334 G C -1.061 173.694 174.900 -0.241 0.000 1.182 334 G CA -0.503 44.334 45.100 -0.439 0.000 0.924 334 G HN 0.433 nan 8.290 nan 0.000 0.470 335 I N 2.053 122.474 120.570 -0.249 0.000 2.378 335 I HA 0.431 4.601 4.170 -0.001 0.000 0.291 335 I C 0.744 176.691 176.117 -0.282 0.000 0.992 335 I CA -0.647 60.561 61.300 -0.153 0.000 1.154 335 I CB 1.010 39.006 38.000 -0.007 0.000 1.315 335 I HN 0.609 nan 8.210 nan 0.000 0.448 336 T N 2.227 116.570 114.554 -0.351 0.000 2.905 336 T HA 0.427 4.777 4.350 -0.001 0.000 0.283 336 T C 1.053 175.215 174.700 -0.896 0.000 1.031 336 T CA -0.735 61.050 62.100 -0.524 0.000 1.002 336 T CB 1.845 70.520 68.868 -0.321 0.000 1.200 336 T HN 0.690 nan 8.240 nan 0.000 0.560 337 K N 0.142 119.987 120.400 -0.925 0.000 2.280 337 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 337 K C 0.436 176.832 176.600 -0.341 0.000 1.047 337 K CA 1.921 57.700 56.287 -0.846 0.000 0.942 337 K CB -0.388 31.903 32.500 -0.349 0.000 0.739 337 K HN 0.734 nan 8.250 nan 0.000 0.457 338 D N -0.263 119.989 120.400 -0.246 0.000 2.538 338 D HA 0.036 4.676 4.640 -0.001 0.000 0.241 338 D C -0.107 176.148 176.300 -0.074 0.000 1.297 338 D CA -0.266 53.669 54.000 -0.108 0.000 0.804 338 D CB 0.503 41.264 40.800 -0.064 0.000 1.122 338 D HN 0.217 nan 8.370 nan 0.000 0.519 339 S N -1.526 114.113 115.700 -0.102 0.000 2.661 339 S HA 0.715 5.185 4.470 -0.001 0.000 0.268 339 S C -1.483 173.112 174.600 -0.007 0.000 1.162 339 S CA -0.785 57.400 58.200 -0.025 0.000 0.817 339 S CB 1.639 64.824 63.200 -0.026 0.000 1.141 339 S HN 0.053 nan 8.310 nan 0.000 0.477 340 V N 1.839 121.823 119.914 0.118 0.000 2.656 340 V HA 0.745 4.865 4.120 -0.001 0.000 0.307 340 V C -0.453 175.766 176.094 0.209 0.000 1.051 340 V CA -0.581 61.834 62.300 0.193 0.000 0.893 340 V CB 1.410 33.452 31.823 0.365 0.000 0.999 340 V HN 1.063 nan 8.190 nan 0.000 0.426 341 M N 3.292 122.962 119.600 0.117 0.000 2.518 341 M HA 0.734 5.213 4.480 -0.001 0.000 0.300 341 M C -0.962 175.403 176.300 0.109 0.000 1.175 341 M CA -0.786 54.527 55.300 0.022 0.000 0.890 341 M CB 2.556 35.164 32.600 0.012 0.000 1.710 341 M HN 0.340 nan 8.290 nan 0.000 0.453 342 R N 1.689 122.177 120.500 -0.020 0.000 2.312 342 R HA 0.776 5.116 4.340 -0.001 0.000 0.311 342 R C -1.337 175.016 176.300 0.088 0.000 1.004 342 R CA -0.720 55.429 56.100 0.082 0.000 0.902 342 R CB 2.071 32.365 30.300 -0.011 0.000 1.073 342 R HN 0.641 nan 8.270 nan 0.000 0.457 343 V N 2.410 122.416 119.914 0.154 0.000 2.709 343 V HA 0.083 4.203 4.120 -0.001 0.000 0.308 343 V C -0.217 175.906 176.094 0.047 0.000 1.062 343 V CA -0.962 61.390 62.300 0.086 0.000 0.901 343 V CB 2.161 34.022 31.823 0.063 0.000 1.003 343 V HN 0.706 nan 8.190 nan 0.000 0.425 344 D N 3.789 124.203 120.400 0.023 0.000 2.401 344 D HA -0.004 4.636 4.640 -0.001 0.000 0.254 344 D C 1.207 177.507 176.300 0.000 0.000 1.192 344 D CA -0.041 53.972 54.000 0.022 0.000 0.885 344 D CB 1.401 42.214 40.800 0.021 0.000 1.147 344 D HN 0.778 nan 8.370 nan 0.000 0.478 345 E N 4.354 124.559 120.200 0.008 0.000 2.347 345 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 345 E C 0.645 177.239 176.600 -0.010 0.000 1.008 345 E CA 0.986 57.377 56.400 -0.015 0.000 0.852 345 E CB 0.039 29.739 29.700 0.000 0.000 0.783 345 E HN 0.493 nan 8.360 nan 0.000 0.505 346 K N 0.362 120.771 120.400 0.016 0.000 2.141 346 K HA 0.027 4.347 4.320 -0.001 0.000 0.202 346 K C 2.276 178.930 176.600 0.089 0.000 1.045 346 K CA 1.500 57.812 56.287 0.042 0.000 0.971 346 K CB 0.081 32.602 32.500 0.034 0.000 0.795 346 K HN 0.271 nan 8.250 nan 0.000 0.459 347 T N -1.661 112.929 114.554 0.060 0.000 3.037 347 T HA 0.146 4.496 4.350 -0.001 0.000 0.251 347 T C 0.474 175.204 174.700 0.049 0.000 1.079 347 T CA 0.090 62.229 62.100 0.064 0.000 1.067 347 T CB 0.132 69.024 68.868 0.039 0.000 0.948 347 T HN -0.032 nan 8.240 nan 0.000 0.496 348 K N 0.715 121.127 120.400 0.020 0.000 3.407 348 K HA -0.158 4.161 4.320 -0.001 0.000 0.312 348 K C 0.073 176.671 176.600 -0.004 0.000 1.302 348 K CA 0.991 57.267 56.287 -0.019 0.000 0.931 348 K CB -2.101 30.392 32.500 -0.012 0.000 1.257 348 K HN 0.808 nan 8.250 nan 0.000 0.454 349 E N 0.980 121.185 120.200 0.008 0.000 2.415 349 E HA 0.090 4.440 4.350 -0.001 0.000 0.263 349 E C -0.485 176.120 176.600 0.009 0.000 0.995 349 E CA -0.095 56.311 56.400 0.009 0.000 0.915 349 E CB 0.595 30.299 29.700 0.006 0.000 0.951 349 E HN 0.080 nan 8.360 nan 0.000 0.449 350 V N 7.465 127.387 119.914 0.013 0.000 2.415 350 V HA -0.030 4.090 4.120 -0.001 0.000 0.267 350 V C 1.253 177.326 176.094 -0.036 0.000 1.042 350 V CA 0.249 62.554 62.300 0.008 0.000 1.000 350 V CB 0.557 32.389 31.823 0.014 0.000 1.015 350 V HN 0.746 nan 8.190 nan 0.000 0.478 351 L N 3.212 124.404 121.223 -0.052 0.000 2.249 351 L HA 0.251 4.590 4.340 -0.001 0.000 0.207 351 L C 0.947 177.714 176.870 -0.171 0.000 1.090 351 L CA 0.787 55.578 54.840 -0.081 0.000 0.802 351 L CB 0.086 42.117 42.059 -0.047 0.000 0.947 351 L HN 0.680 nan 8.230 nan 0.000 0.453 352 Q N -0.319 119.322 119.800 -0.265 0.000 2.438 352 Q HA 0.300 4.640 4.340 -0.001 0.000 0.272 352 Q C -1.557 174.082 176.000 -0.601 0.000 0.994 352 Q CA -0.433 55.065 55.803 -0.508 0.000 0.887 352 Q CB 2.556 30.860 28.738 -0.725 0.000 1.432 352 Q HN 0.025 nan 8.270 nan 0.000 0.392 353 E N 2.977 122.776 120.200 -0.668 0.000 2.278 353 E HA 0.351 4.701 4.350 -0.001 0.000 0.272 353 E C -1.654 174.640 176.600 -0.510 0.000 0.890 353 E CA -0.521 55.591 56.400 -0.480 0.000 0.770 353 E CB 1.236 30.802 29.700 -0.223 0.000 1.212 353 E HN 0.453 nan 8.360 nan 0.000 0.415 354 W N 4.744 125.962 121.300 -0.137 0.000 2.475 354 W HA 0.349 5.010 4.660 0.002 0.000 0.317 354 W C -2.460 173.999 176.519 -0.100 0.000 1.046 354 W CA -2.361 54.878 57.345 -0.176 0.000 1.215 354 W CB 1.280 30.604 29.460 -0.227 0.000 1.335 354 W HN 0.354 nan 8.180 nan 0.000 0.471 355 P HA 0.000 nan 4.420 nan 0.000 0.268 355 P C 1.259 178.593 177.300 0.057 0.000 1.204 355 P CA 0.274 63.391 63.100 0.028 0.000 0.768 355 P CB 0.964 32.646 31.700 -0.030 0.000 0.842 356 L N 2.026 123.277 121.223 0.046 0.000 2.263 356 L HA -0.187 4.152 4.340 -0.001 0.000 0.216 356 L C 2.017 178.922 176.870 0.059 0.000 1.111 356 L CA 2.098 56.971 54.840 0.055 0.000 0.773 356 L CB -0.977 41.097 42.059 0.026 0.000 0.906 356 L HN 0.505 nan 8.230 nan 0.000 0.439 357 T N -5.407 109.164 114.554 0.028 0.000 3.160 357 T HA -0.072 4.277 4.350 -0.001 0.000 0.257 357 T C 1.473 176.163 174.700 -0.016 0.000 1.147 357 T CA 0.962 63.081 62.100 0.031 0.000 1.064 357 T CB -0.405 68.482 68.868 0.032 0.000 0.949 357 T HN 0.435 nan 8.240 nan 0.000 0.526 358 T N -1.127 113.365 114.554 -0.103 0.000 3.069 358 T HA 0.369 4.718 4.350 -0.001 0.000 0.252 358 T C 0.342 175.088 174.700 0.076 0.000 1.053 358 T CA -0.419 61.495 62.100 -0.310 0.000 0.964 358 T CB -0.143 68.276 68.868 -0.750 0.000 1.005 358 T HN 0.186 nan 8.240 nan 0.000 0.532 359 V N 2.606 122.609 119.914 0.147 0.000 2.385 359 V HA 0.341 4.460 4.120 -0.001 0.000 0.269 359 V C 1.443 177.630 176.094 0.155 0.000 1.043 359 V CA -0.511 61.888 62.300 0.165 0.000 0.906 359 V CB 1.244 33.158 31.823 0.151 0.000 0.995 359 V HN 0.376 nan 8.190 nan 0.000 0.467 360 K N 5.276 125.734 120.400 0.098 0.000 2.067 360 K HA 0.112 4.431 4.320 -0.001 0.000 0.203 360 K C 0.761 177.356 176.600 -0.008 0.000 1.048 360 K CA 0.805 57.132 56.287 0.067 0.000 0.954 360 K CB 0.338 32.874 32.500 0.060 0.000 0.737 360 K HN 0.817 nan 8.250 nan 0.000 0.444 361 R N -1.821 118.640 120.500 -0.065 0.000 2.741 361 R HA 0.317 4.657 4.340 -0.001 0.000 0.274 361 R C -1.922 174.296 176.300 -0.137 0.000 1.029 361 R CA -1.145 54.815 56.100 -0.235 0.000 0.880 361 R CB 0.402 30.488 30.300 -0.358 0.000 1.264 361 R HN 0.132 nan 8.270 nan 0.000 0.465 362 W N -0.688 120.440 121.300 -0.286 0.000 3.075 362 W HA 0.881 5.540 4.660 -0.000 0.000 0.334 362 W C -1.837 174.458 176.519 -0.372 0.000 1.243 362 W CA -0.860 56.235 57.345 -0.417 0.000 1.170 362 W CB 1.435 30.710 29.460 -0.309 0.000 1.452 362 W HN 0.893 nan 8.180 nan 0.000 0.572 363 A N 1.170 123.804 122.820 -0.311 0.000 2.572 363 A HA 0.990 5.310 4.320 -0.001 0.000 0.295 363 A C -1.511 175.961 177.584 -0.185 0.000 1.072 363 A CA -0.530 51.361 52.037 -0.244 0.000 0.691 363 A CB 1.303 20.129 19.000 -0.291 0.000 1.291 363 A HN 1.845 nan 8.150 nan 0.000 0.404 364 A N 0.406 123.213 122.820 -0.021 0.000 2.475 364 A HA 0.920 5.240 4.320 -0.001 0.000 0.301 364 A C -0.130 177.464 177.584 0.017 0.000 1.059 364 A CA 0.173 52.250 52.037 0.066 0.000 0.710 364 A CB 1.391 20.520 19.000 0.216 0.000 1.288 364 A HN 2.326 nan 8.150 nan 0.000 0.408 365 S N 0.522 116.233 115.700 0.019 0.000 2.709 365 S HA 0.769 5.239 4.470 -0.001 0.000 0.302 365 S C -2.551 172.061 174.600 0.020 0.000 1.127 365 S CA -1.320 56.883 58.200 0.006 0.000 0.905 365 S CB 1.349 64.543 63.200 -0.010 0.000 1.151 365 S HN 0.267 nan 8.310 nan 0.000 0.510 366 P HA 0.168 nan 4.420 nan 0.000 0.239 366 P C 0.165 177.476 177.300 0.018 0.000 1.184 366 P CA 0.815 63.924 63.100 0.016 0.000 0.760 366 P CB -0.070 31.636 31.700 0.010 0.000 0.884 367 K N -1.853 118.558 120.400 0.018 0.000 2.554 367 K HA 0.199 4.519 4.320 -0.001 0.000 0.211 367 K C 0.196 176.810 176.600 0.023 0.000 1.226 367 K CA 0.086 56.385 56.287 0.019 0.000 1.025 367 K CB 0.937 33.444 32.500 0.012 0.000 1.021 367 K HN 0.098 nan 8.250 nan 0.000 0.600 368 S N -0.299 115.419 115.700 0.031 0.000 2.625 368 S HA 0.669 5.139 4.470 -0.001 0.000 0.271 368 S C -1.522 173.136 174.600 0.096 0.000 1.161 368 S CA -0.880 57.342 58.200 0.036 0.000 0.820 368 S CB 1.692 64.887 63.200 -0.008 0.000 1.137 368 S HN 0.107 nan 8.310 nan 0.000 0.470 369 F N 0.467 120.364 119.950 -0.087 0.000 2.591 369 F HA 0.736 5.263 4.527 -0.001 0.000 0.309 369 F C -1.212 174.516 175.800 -0.120 0.000 1.098 369 F CA 0.047 57.992 58.000 -0.093 0.000 0.937 369 F CB 2.254 41.189 39.000 -0.108 0.000 1.250 369 F HN 0.788 nan 8.300 nan 0.000 0.447 370 T N 6.468 120.403 114.554 -1.031 0.000 2.916 370 T HA 0.581 4.930 4.350 -0.001 0.000 0.298 370 T C -1.160 173.017 174.700 -0.872 0.000 1.031 370 T CA -0.544 61.123 62.100 -0.721 0.000 0.993 370 T CB 1.641 70.225 68.868 -0.474 0.000 1.045 370 T HN 0.517 nan 8.240 nan 0.000 0.454 371 L N 2.728 123.592 121.223 -0.598 0.000 2.322 371 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 371 L C -0.569 175.815 176.870 -0.810 0.000 1.014 371 L CA -0.890 53.545 54.840 -0.675 0.000 0.815 371 L CB 1.615 43.243 42.059 -0.718 0.000 1.247 371 L HN 0.558 nan 8.230 nan 0.000 0.421 372 D N 2.259 122.216 120.400 -0.737 0.000 2.381 372 D HA 0.256 4.895 4.640 -0.001 0.000 0.235 372 D C -0.221 175.837 176.300 -0.403 0.000 1.068 372 D CA -0.329 53.385 54.000 -0.478 0.000 0.832 372 D CB 0.938 41.471 40.800 -0.445 0.000 1.101 372 D HN 0.204 nan 8.370 nan 0.000 0.515 373 F N 2.629 122.601 119.950 0.038 0.000 2.645 373 F HA 0.325 4.853 4.527 0.001 0.000 0.300 373 F C 2.029 177.935 175.800 0.176 0.000 1.115 373 F CA 0.027 58.050 58.000 0.039 0.000 1.355 373 F CB 0.011 38.983 39.000 -0.046 0.000 1.026 373 F HN 0.613 nan 8.300 nan 0.000 0.536 374 G N 1.375 110.332 108.800 0.263 0.000 2.690 374 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.334 374 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.334 374 G C 1.205 176.231 174.900 0.209 0.000 1.250 374 G CA 0.919 46.150 45.100 0.219 0.000 0.994 374 G HN 0.436 nan 8.290 nan 0.000 0.549 375 E N 0.085 120.386 120.200 0.168 0.000 2.489 375 E HA 0.197 4.546 4.350 -0.001 0.000 0.193 375 E C 1.885 178.470 176.600 -0.026 0.000 1.057 375 E CA 0.372 56.787 56.400 0.025 0.000 0.866 375 E CB 0.082 29.732 29.700 -0.083 0.000 0.916 375 E HN 0.622 nan 8.360 nan 0.000 0.500 376 Y N 1.297 121.670 120.300 0.122 0.000 2.475 376 Y HA -0.022 4.527 4.550 -0.001 0.000 0.289 376 Y C 1.023 176.983 175.900 0.100 0.000 1.121 376 Y CA 0.437 58.601 58.100 0.107 0.000 1.257 376 Y CB 0.432 38.963 38.460 0.118 0.000 1.026 376 Y HN 0.042 nan 8.280 nan 0.000 0.555 377 Q N -1.052 118.905 119.800 0.262 0.000 2.578 377 Q HA 0.187 4.526 4.340 -0.001 0.000 0.284 377 Q C -0.037 176.063 176.000 0.166 0.000 0.960 377 Q CA -0.595 55.325 55.803 0.193 0.000 0.809 377 Q CB 1.086 29.948 28.738 0.206 0.000 1.462 377 Q HN 0.301 nan 8.270 nan 0.000 0.392 378 E N 0.720 120.984 120.200 0.107 0.000 2.107 378 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 378 E C 0.152 176.753 176.600 0.001 0.000 0.982 378 E CA 1.180 57.607 56.400 0.045 0.000 0.809 378 E CB 0.132 29.846 29.700 0.023 0.000 0.756 378 E HN 0.570 nan 8.360 nan 0.000 0.459 379 S N -0.119 115.614 115.700 0.057 0.000 2.608 379 S HA 0.350 4.820 4.470 -0.001 0.000 0.291 379 S C -0.447 174.242 174.600 0.147 0.000 1.146 379 S CA -1.074 57.131 58.200 0.008 0.000 1.043 379 S CB 0.664 63.904 63.200 0.067 0.000 1.037 379 S HN 0.097 nan 8.310 nan 0.000 0.520 380 Y N 0.513 120.856 120.300 0.073 0.000 2.330 380 Y HA 0.294 4.844 4.550 -0.001 0.000 0.341 380 Y C 0.091 176.064 175.900 0.123 0.000 1.278 380 Y CA -1.124 56.987 58.100 0.018 0.000 1.453 380 Y CB 0.142 38.559 38.460 -0.071 0.000 1.342 380 Y HN 0.789 nan 8.280 nan 0.000 0.590 381 Y N 1.000 121.355 120.300 0.092 0.000 2.356 381 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 381 Y C -0.786 175.126 175.900 0.020 0.000 0.958 381 Y CA -0.803 57.357 58.100 0.100 0.000 1.196 381 Y CB 0.651 39.178 38.460 0.112 0.000 1.137 381 Y HN 0.494 nan 8.280 nan 0.000 0.485 382 S N 5.020 120.507 115.700 -0.354 0.000 2.536 382 S HA 0.821 5.291 4.470 -0.001 0.000 0.298 382 S C -0.966 173.396 174.600 -0.397 0.000 1.083 382 S CA -0.662 57.339 58.200 -0.332 0.000 0.995 382 S CB 1.637 64.752 63.200 -0.141 0.000 1.058 382 S HN 0.698 nan 8.310 nan 0.000 0.488 383 V N 0.478 120.250 119.914 -0.236 0.000 3.078 383 V HA 0.631 4.751 4.120 -0.001 0.000 0.311 383 V C -0.958 175.124 176.094 -0.020 0.000 1.138 383 V CA -1.057 61.167 62.300 -0.127 0.000 1.007 383 V CB 1.773 33.549 31.823 -0.079 0.000 1.045 383 V HN 0.869 nan 8.190 nan 0.000 0.432 384 Q N 1.194 120.997 119.800 0.004 0.000 2.267 384 Q HA 0.659 4.998 4.340 -0.001 0.000 0.255 384 Q C -0.574 175.450 176.000 0.040 0.000 0.923 384 Q CA 0.135 55.950 55.803 0.022 0.000 0.925 384 Q CB 1.343 30.093 28.738 0.020 0.000 1.195 384 Q HN 1.174 nan 8.270 nan 0.000 0.417 385 T N 0.865 115.443 114.554 0.040 0.000 3.003 385 T HA 0.154 4.504 4.350 -0.001 0.000 0.354 385 T C 0.119 174.838 174.700 0.032 0.000 1.651 385 T CA -0.045 62.080 62.100 0.041 0.000 1.103 385 T CB 1.037 69.922 68.868 0.028 0.000 1.450 385 T HN 0.664 nan 8.240 nan 0.000 0.484 386 T N 0.339 114.913 114.554 0.034 0.000 3.107 386 T HA 0.315 4.664 4.350 -0.001 0.000 0.249 386 T C 0.687 175.400 174.700 0.022 0.000 1.096 386 T CA 0.160 62.277 62.100 0.028 0.000 1.012 386 T CB -0.074 68.812 68.868 0.030 0.000 0.977 386 T HN 0.697 nan 8.240 nan 0.000 0.527 387 E N 0.738 120.941 120.200 0.005 0.000 2.569 387 E HA 0.285 4.635 4.350 -0.001 0.000 0.205 387 E C 1.894 178.390 176.600 -0.174 0.000 1.006 387 E CA -0.321 56.063 56.400 -0.028 0.000 0.985 387 E CB 0.198 29.950 29.700 0.086 0.000 1.060 387 E HN 0.561 nan 8.360 nan 0.000 0.460 388 G N 1.985 110.727 108.800 -0.097 0.000 2.469 388 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.220 388 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.220 388 G C 1.540 176.406 174.900 -0.056 0.000 1.136 388 G CA 1.162 46.227 45.100 -0.060 0.000 0.759 388 G HN 0.242 nan 8.290 nan 0.000 0.562 389 E N 0.683 120.868 120.200 -0.024 0.000 2.077 389 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 389 E C 2.510 179.078 176.600 -0.054 0.000 0.989 389 E CA 1.566 57.965 56.400 -0.001 0.000 0.800 389 E CB -0.441 29.268 29.700 0.014 0.000 0.746 389 E HN 0.597 nan 8.360 nan 0.000 0.452 390 Q N -0.101 119.644 119.800 -0.092 0.000 2.061 390 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 390 Q C 2.403 178.269 176.000 -0.223 0.000 0.984 390 Q CA 1.867 57.626 55.803 -0.073 0.000 0.846 390 Q CB -0.232 28.550 28.738 0.073 0.000 0.902 390 Q HN 0.402 nan 8.270 nan 0.000 0.421 391 I N 0.351 120.579 120.570 -0.571 0.000 2.163 391 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 391 I C 2.275 178.080 176.117 -0.520 0.000 1.085 391 I CA 1.050 61.842 61.300 -0.846 0.000 1.347 391 I CB -0.304 36.842 38.000 -1.422 0.000 1.044 391 I HN 0.108 nan 8.210 nan 0.000 0.408 392 S N 0.146 115.678 115.700 -0.281 0.000 2.370 392 S HA -0.270 4.200 4.470 -0.001 0.000 0.226 392 S C 1.960 176.517 174.600 -0.072 0.000 1.033 392 S CA 1.405 59.572 58.200 -0.055 0.000 1.011 392 S CB -0.368 63.018 63.200 0.309 0.000 0.852 392 S HN 0.481 nan 8.310 nan 0.000 0.457 393 Q N -0.001 119.770 119.800 -0.049 0.000 2.119 393 Q HA -0.008 4.331 4.340 -0.001 0.000 0.201 393 Q C 2.053 177.995 176.000 -0.096 0.000 0.972 393 Q CA 0.835 56.619 55.803 -0.033 0.000 0.847 393 Q CB -0.227 28.498 28.738 -0.022 0.000 0.903 393 Q HN 0.294 nan 8.270 nan 0.000 0.433 394 L N 0.398 121.549 121.223 -0.120 0.000 2.046 394 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 394 L C 2.013 178.827 176.870 -0.093 0.000 1.077 394 L CA 1.606 56.374 54.840 -0.120 0.000 0.747 394 L CB -0.520 41.545 42.059 0.009 0.000 0.896 394 L HN 0.254 nan 8.230 nan 0.000 0.432 395 I N -1.181 119.271 120.570 -0.197 0.000 2.179 395 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 395 I C 2.549 178.518 176.117 -0.247 0.000 1.088 395 I CA 1.223 62.337 61.300 -0.311 0.000 1.357 395 I CB -0.474 37.062 38.000 -0.774 0.000 1.051 395 I HN 0.235 nan 8.210 nan 0.000 0.409 396 A N 0.856 123.568 122.820 -0.180 0.000 1.883 396 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 396 A C 2.432 180.025 177.584 0.015 0.000 1.186 396 A CA 2.056 54.129 52.037 0.059 0.000 0.624 396 A CB -1.551 17.565 19.000 0.193 0.000 0.822 396 A HN 0.477 nan 8.150 nan 0.000 0.444 397 G N -1.888 106.869 108.800 -0.071 0.000 2.440 397 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 397 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 397 G C 1.531 176.351 174.900 -0.133 0.000 1.154 397 G CA 1.212 46.226 45.100 -0.143 0.000 0.767 397 G HN 0.616 nan 8.290 nan 0.000 0.552 398 Y N 0.113 120.386 120.300 -0.046 0.000 2.263 398 Y HA 0.098 4.649 4.550 0.000 0.000 0.292 398 Y C 2.750 178.637 175.900 -0.022 0.000 1.130 398 Y CA 0.266 58.340 58.100 -0.042 0.000 1.179 398 Y CB 0.018 38.438 38.460 -0.067 0.000 0.998 398 Y HN 0.100 nan 8.280 nan 0.000 0.532 399 I N -0.074 120.576 120.570 0.133 0.000 2.286 399 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 399 I C 1.863 178.036 176.117 0.093 0.000 1.115 399 I CA 1.598 62.962 61.300 0.106 0.000 1.392 399 I CB -0.211 37.861 38.000 0.121 0.000 1.065 399 I HN 0.225 nan 8.210 nan 0.000 0.418 400 D N 0.960 121.406 120.400 0.075 0.000 2.097 400 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 400 D C 2.194 178.524 176.300 0.050 0.000 0.984 400 D CA 1.154 55.187 54.000 0.055 0.000 0.826 400 D CB 0.007 40.827 40.800 0.034 0.000 0.973 400 D HN 0.225 nan 8.370 nan 0.000 0.460 401 I N 0.312 120.914 120.570 0.053 0.000 2.248 401 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 401 I C 2.109 178.264 176.117 0.064 0.000 1.107 401 I CA 0.853 62.188 61.300 0.059 0.000 1.373 401 I CB -0.154 37.898 38.000 0.087 0.000 1.055 401 I HN 0.152 nan 8.210 nan 0.000 0.418 402 I N -0.354 120.261 120.570 0.075 0.000 2.353 402 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 402 I C 2.310 178.458 176.117 0.052 0.000 1.119 402 I CA 0.803 62.140 61.300 0.061 0.000 1.417 402 I CB -0.173 37.865 38.000 0.062 0.000 1.078 402 I HN 0.217 nan 8.210 nan 0.000 0.421 403 L N 0.870 122.127 121.223 0.055 0.000 2.275 403 L HA -0.115 4.224 4.340 -0.001 0.000 0.215 403 L C 1.983 178.876 176.870 0.039 0.000 1.119 403 L CA 1.804 56.674 54.840 0.049 0.000 0.790 403 L CB -0.581 41.510 42.059 0.053 0.000 0.919 403 L HN 0.073 nan 8.230 nan 0.000 0.443 404 K N -1.423 118.999 120.400 0.037 0.000 2.367 404 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 404 K C 1.781 178.398 176.600 0.028 0.000 1.027 404 K CA 0.083 56.388 56.287 0.030 0.000 1.075 404 K CB 0.328 32.844 32.500 0.026 0.000 0.845 404 K HN 0.237 nan 8.250 nan 0.000 0.529 405 K N 1.060 121.480 120.400 0.032 0.000 2.044 405 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 405 K C 1.700 178.316 176.600 0.027 0.000 1.049 405 K CA 1.033 57.338 56.287 0.030 0.000 0.945 405 K CB 0.120 32.640 32.500 0.032 0.000 0.724 405 K HN -0.016 nan 8.250 nan 0.000 0.440 406 K N 1.144 121.561 120.400 0.029 0.000 2.074 406 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 406 K C 2.215 178.830 176.600 0.024 0.000 1.048 406 K CA 1.781 58.084 56.287 0.027 0.000 0.926 406 K CB -0.091 32.427 32.500 0.030 0.000 0.713 406 K HN 0.231 nan 8.250 nan 0.000 0.444 407 Q N 0.305 120.119 119.800 0.023 0.000 2.084 407 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 407 Q C 1.129 177.140 176.000 0.018 0.000 0.978 407 Q CA 1.294 57.109 55.803 0.020 0.000 0.844 407 Q CB 0.044 28.793 28.738 0.019 0.000 0.898 407 Q HN 0.279 nan 8.270 nan 0.000 0.426 408 S N 0.000 115.711 115.700 0.018 0.000 2.498 408 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 408 S CA 0.000 58.210 58.200 0.016 0.000 1.107 408 S CB 0.000 63.209 63.200 0.015 0.000 0.593 408 S HN 0.000 nan 8.310 nan 0.000 0.517