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 2k0g_1_A DATA FIRST_RESID 214 DATA SEQUENCE GSQEVRRGDF VRNWQLVAAV PLFQKLGPAV LVEIVRALRA RTVPAGAVIC DATA SEQUENCE RIGEPGDRMF FVVEGSVSVA TPNPVELGPG AFFGEMALIS GEPRSATVSA DATA SEQUENCE ATTVSLLSLH SADFQMLCSS SPEIAEIFRK TALERRGAAA SA 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 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 214 G C 0.000 174.899 174.900 -0.002 0.000 0.946 214 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 215 S N 2.133 117.834 115.700 0.002 0.000 2.651 215 S HA 0.104 4.576 4.470 0.003 0.000 0.291 215 S C -0.453 174.151 174.600 0.007 0.000 1.141 215 S CA -0.300 57.902 58.200 0.004 0.000 1.027 215 S CB 1.511 64.715 63.200 0.006 0.000 1.043 215 S HN -0.132 8.180 8.310 0.003 0.000 0.530 216 Q N 0.105 119.910 119.800 0.008 0.000 2.630 216 Q HA -0.192 4.154 4.340 0.011 0.000 0.210 216 Q C -1.292 174.715 176.000 0.012 0.000 1.400 216 Q CA 0.662 56.473 55.803 0.012 0.000 0.668 216 Q CB 0.097 28.846 28.738 0.017 0.000 0.781 216 Q HN 0.126 8.400 8.270 0.007 0.000 0.311 217 E N 1.714 121.919 120.200 0.008 0.000 3.832 217 E HA 0.203 4.558 4.350 0.008 0.000 0.250 217 E C -0.499 176.103 176.600 0.003 0.000 1.215 217 E CA -0.244 56.158 56.400 0.003 0.000 1.179 217 E CB 0.442 30.138 29.700 -0.007 0.000 1.270 217 E HN 0.253 8.618 8.360 0.007 0.000 0.405 218 V N -0.160 119.761 119.914 0.011 0.000 2.379 218 V HA -0.143 3.981 4.120 0.007 0.000 0.245 218 V C -0.036 176.065 176.094 0.010 0.000 1.044 218 V CA 1.616 63.923 62.300 0.011 0.000 1.036 218 V CB 0.601 32.434 31.823 0.017 0.000 0.664 218 V HN -0.213 7.988 8.190 0.017 0.000 0.453 219 R N -2.842 117.668 120.500 0.016 0.000 2.502 219 R HA -0.021 4.319 4.340 0.000 0.000 0.178 219 R C -1.620 174.700 176.300 0.034 0.000 1.235 219 R CA 0.111 56.221 56.100 0.016 0.000 1.159 219 R CB -0.471 29.842 30.300 0.023 0.000 1.385 219 R HN -0.090 8.194 8.270 0.023 0.000 0.767 220 R N -1.727 118.788 120.500 0.025 0.000 3.158 220 R HA -0.352 4.158 4.340 0.057 -0.135 0.244 220 R C 0.236 176.625 176.300 0.149 0.000 0.900 220 R CA 0.920 57.059 56.100 0.064 0.000 0.618 220 R CB -1.899 28.386 30.300 -0.025 0.000 1.061 220 R HN -0.287 8.113 8.270 0.007 -0.126 0.471 221 G N -0.674 108.190 108.800 0.107 0.000 2.408 221 G HA2 -0.238 3.790 3.960 0.114 0.000 0.215 221 G HA3 -0.238 3.767 3.960 0.076 0.000 0.215 221 G C 0.326 175.294 174.900 0.114 0.000 1.156 221 G CA 0.686 45.849 45.100 0.105 0.000 0.793 221 G HN 0.398 8.734 8.290 0.076 0.000 0.535 222 D N 1.088 121.552 120.400 0.107 0.000 2.123 222 D HA -0.239 4.437 4.640 0.059 0.000 0.200 222 D C 1.338 177.694 176.300 0.094 0.000 0.976 222 D CA 3.144 57.192 54.000 0.081 0.000 0.831 222 D CB -0.064 40.773 40.800 0.062 0.000 0.974 222 D HN -0.202 8.228 8.370 0.099 0.000 0.469 223 F N -1.005 118.938 119.950 -0.011 0.000 2.234 223 F HA -0.277 4.187 4.527 -0.105 0.000 0.299 223 F C 0.996 176.818 175.800 0.036 0.000 1.087 223 F CA 2.809 60.786 58.000 -0.040 0.000 1.340 223 F CB 0.248 39.233 39.000 -0.025 0.000 1.031 223 F HN 0.007 8.482 8.300 0.292 0.000 0.500 224 V N -0.460 119.644 119.914 0.316 0.000 2.453 224 V HA -0.436 3.922 4.120 0.396 0.000 0.247 224 V C 1.923 178.101 176.094 0.139 0.000 1.048 224 V CA 3.784 66.252 62.300 0.281 0.000 1.049 224 V CB -0.643 31.337 31.823 0.262 0.000 0.672 224 V HN -0.427 7.861 8.190 0.336 0.104 0.457 225 R N -0.286 120.264 120.500 0.083 0.000 2.115 225 R HA -0.288 4.094 4.340 0.070 0.000 0.226 225 R C 2.509 178.814 176.300 0.009 0.000 1.100 225 R CA 3.625 59.756 56.100 0.052 0.000 0.980 225 R CB -0.315 30.012 30.300 0.045 0.000 0.875 225 R HN -0.133 8.105 8.270 0.093 0.088 0.445 226 N N -0.142 118.509 118.700 -0.082 0.000 2.270 226 N HA -0.210 4.463 4.740 -0.112 0.000 0.181 226 N C 1.895 177.291 175.510 -0.190 0.000 1.016 226 N CA 3.187 56.125 53.050 -0.186 0.000 0.870 226 N CB -0.216 38.064 38.487 -0.345 0.000 0.979 226 N HN -0.136 8.097 8.380 -0.097 0.089 0.431 227 W N 0.486 121.614 121.300 -0.287 0.000 2.355 227 W HA -0.453 4.024 4.660 -0.305 0.000 0.309 227 W C 1.853 178.298 176.519 -0.123 0.000 1.206 227 W CA 3.018 60.207 57.345 -0.259 0.000 1.284 227 W CB 0.301 29.597 29.460 -0.273 0.000 1.145 227 W HN -0.283 7.724 8.180 -0.087 0.120 0.502 228 Q N -1.983 117.939 119.800 0.203 0.000 2.167 228 Q HA -0.349 4.063 4.340 0.120 0.000 0.202 228 Q C 2.366 178.430 176.000 0.106 0.000 0.970 228 Q CA 2.701 58.578 55.803 0.125 0.000 0.855 228 Q CB -0.650 28.140 28.738 0.086 0.000 0.911 228 Q HN -0.435 7.940 8.270 0.174 0.000 0.438 229 L N -0.259 121.014 121.223 0.083 0.000 2.093 229 L HA -0.228 4.163 4.340 0.086 0.000 0.208 229 L C 2.501 179.434 176.870 0.104 0.000 1.085 229 L CA 2.970 57.855 54.840 0.075 0.000 0.755 229 L CB -0.328 41.754 42.059 0.039 0.000 0.904 229 L HN -0.118 7.935 8.230 0.062 0.214 0.435 230 V N 0.050 120.021 119.914 0.095 0.000 2.667 230 V HA -0.368 3.918 4.120 0.276 0.000 0.252 230 V C 1.856 178.082 176.094 0.221 0.000 1.065 230 V CA 2.922 65.324 62.300 0.171 0.000 1.083 230 V CB -0.816 31.007 31.823 0.000 0.000 0.692 230 V HN 0.351 8.384 8.190 0.060 0.193 0.468 231 A N -0.548 122.382 122.820 0.184 0.000 2.067 231 A HA -0.154 4.246 4.320 0.134 0.000 0.219 231 A C -0.042 177.595 177.584 0.088 0.000 1.158 231 A CA 2.015 54.129 52.037 0.129 0.000 0.661 231 A CB -0.621 18.435 19.000 0.093 0.000 0.801 231 A HN -0.455 7.670 8.150 0.185 0.136 0.452 232 A N -3.650 119.228 122.820 0.095 0.000 2.167 232 A HA 0.042 4.400 4.320 0.063 0.000 0.214 232 A C -0.530 177.090 177.584 0.059 0.000 1.151 232 A CA 0.709 52.793 52.037 0.078 0.000 0.735 232 A CB 0.601 19.656 19.000 0.092 0.000 0.802 232 A HN -0.585 7.475 8.150 0.114 0.158 0.467 233 V N -1.707 118.234 119.914 0.045 0.000 2.350 233 V HA 0.324 4.398 4.120 -0.076 0.000 0.285 233 V C -1.426 174.594 176.094 -0.124 0.000 1.014 233 V CA -4.227 58.013 62.300 -0.099 0.000 0.831 233 V CB 0.782 32.417 31.823 -0.313 0.000 1.000 233 V HN -0.625 7.429 8.190 0.102 0.196 0.433 234 P HA 0.041 4.430 4.420 -0.053 0.000 0.227 234 P C 1.011 178.198 177.300 -0.189 0.000 1.161 234 P CA 1.589 64.625 63.100 -0.107 0.000 0.788 234 P CB 0.250 31.905 31.700 -0.075 0.000 0.822 235 L N -1.873 119.120 121.223 -0.382 0.000 2.079 235 L HA -0.237 3.869 4.340 -0.390 0.000 0.210 235 L C 0.958 177.643 176.870 -0.308 0.000 1.081 235 L CA 3.043 57.584 54.840 -0.499 0.000 0.752 235 L CB -0.209 41.346 42.059 -0.840 0.000 0.896 235 L HN -0.173 7.768 8.230 -0.443 0.024 0.433 236 F N -4.151 115.693 119.950 -0.176 0.000 2.710 236 F HA -0.004 4.431 4.527 -0.153 0.000 0.298 236 F C 1.841 177.597 175.800 -0.072 0.000 1.137 236 F CA 0.525 58.438 58.000 -0.145 0.000 1.444 236 F CB -1.064 37.829 39.000 -0.178 0.000 1.111 236 F HN -0.710 7.290 8.300 -0.489 0.006 0.580 237 Q N -2.543 117.307 119.800 0.084 0.000 2.378 237 Q HA -0.139 4.264 4.340 0.104 0.000 0.205 237 Q C 0.626 176.641 176.000 0.025 0.000 0.954 237 Q CA 1.011 56.850 55.803 0.060 0.000 0.901 237 Q CB -0.506 28.247 28.738 0.024 0.000 0.981 237 Q HN -0.206 7.854 8.270 0.001 0.211 0.483 238 K N -2.582 117.816 120.400 -0.005 0.000 2.525 238 K HA -0.138 4.171 4.320 -0.018 0.000 0.192 238 K C -0.042 176.559 176.600 0.002 0.000 1.029 238 K CA 0.090 56.364 56.287 -0.021 0.000 1.029 238 K CB -0.263 32.198 32.500 -0.064 0.000 0.814 238 K HN -0.773 7.315 8.250 -0.024 0.148 0.503 239 L N -1.667 119.575 121.223 0.030 0.000 2.325 239 L HA 0.010 4.360 4.340 0.016 0.000 0.279 239 L C 0.413 177.307 176.870 0.040 0.000 1.054 239 L CA -1.148 53.711 54.840 0.032 0.000 0.804 239 L CB 1.362 43.443 42.059 0.037 0.000 1.200 239 L HN -0.802 7.268 8.230 0.053 0.191 0.436 240 G N 0.104 108.922 108.800 0.030 0.000 2.680 240 G HA2 -0.009 3.969 3.960 0.030 0.000 0.274 240 G HA3 -0.009 3.967 3.960 0.027 0.000 0.274 240 G C -0.533 174.403 174.900 0.061 0.000 1.292 240 G CA -0.568 44.553 45.100 0.035 0.000 1.007 240 G HN 0.190 8.491 8.290 0.019 0.000 0.578 241 P HA -0.084 4.415 4.420 0.131 0.000 0.217 241 P C 1.023 178.388 177.300 0.109 0.000 1.154 241 P CA 2.048 65.206 63.100 0.096 0.000 0.841 241 P CB 0.284 32.023 31.700 0.064 0.000 0.788 242 A N -1.377 121.483 122.820 0.067 0.000 2.016 242 A HA -0.105 4.258 4.320 0.071 0.000 0.217 242 A C 2.234 179.836 177.584 0.030 0.000 1.162 242 A CA 2.459 54.528 52.037 0.053 0.000 0.662 242 A CB -0.762 18.258 19.000 0.033 0.000 0.812 242 A HN 0.240 8.420 8.150 0.050 0.000 0.450 243 V N -1.553 118.376 119.914 0.025 0.000 2.346 243 V HA -0.420 3.692 4.120 -0.014 0.000 0.244 243 V C 1.620 177.698 176.094 -0.026 0.000 1.037 243 V CA 3.007 65.305 62.300 -0.002 0.000 1.029 243 V CB -0.069 31.756 31.823 0.003 0.000 0.663 243 V HN -0.633 7.464 8.190 0.035 0.114 0.454 244 L N -0.567 120.665 121.223 0.015 0.000 2.131 244 L HA -0.290 3.997 4.340 -0.088 0.000 0.210 244 L C 2.125 178.916 176.870 -0.132 0.000 1.092 244 L CA 2.923 57.757 54.840 -0.011 0.000 0.759 244 L CB -0.159 41.995 42.059 0.159 0.000 0.903 244 L HN 0.225 8.362 8.230 0.057 0.127 0.435 245 V N -1.364 118.549 119.914 -0.002 0.000 2.453 245 V HA -0.454 3.541 4.120 -0.209 0.000 0.247 245 V C 1.889 177.919 176.094 -0.106 0.000 1.048 245 V CA 4.686 66.968 62.300 -0.030 0.000 1.049 245 V CB -0.145 31.782 31.823 0.174 0.000 0.672 245 V HN -0.382 7.845 8.190 0.080 0.011 0.457 246 E N -0.467 119.688 120.200 -0.076 0.000 2.216 246 E HA -0.237 4.074 4.350 -0.064 0.000 0.192 246 E C 1.952 178.468 176.600 -0.141 0.000 0.988 246 E CA 2.821 59.172 56.400 -0.082 0.000 0.834 246 E CB 0.050 29.721 29.700 -0.049 0.000 0.772 246 E HN -0.543 7.589 8.360 -0.044 0.201 0.479 247 I N -0.632 119.823 120.570 -0.192 0.000 2.617 247 I HA -0.157 4.167 4.170 -0.195 -0.271 0.256 247 I C 1.851 177.740 176.117 -0.381 0.000 1.167 247 I CA 1.802 62.946 61.300 -0.261 0.000 1.469 247 I CB 0.557 38.391 38.000 -0.278 0.000 1.098 247 I HN 0.376 8.263 8.210 -0.178 0.217 0.436 248 V N -0.047 119.587 119.914 -0.467 0.000 2.453 248 V HA -0.407 3.332 4.120 -0.636 0.000 0.247 248 V C 1.042 176.895 176.094 -0.402 0.000 1.048 248 V CA 3.419 65.351 62.300 -0.614 0.000 1.049 248 V CB -0.498 30.689 31.823 -1.061 0.000 0.672 248 V HN -0.309 7.507 8.190 -0.438 0.111 0.457 249 R N -2.322 118.025 120.500 -0.254 0.000 2.276 249 R HA -0.207 4.085 4.340 -0.080 0.000 0.203 249 R C 0.856 177.087 176.300 -0.115 0.000 1.017 249 R CA 2.012 58.043 56.100 -0.115 0.000 1.010 249 R CB -0.100 30.175 30.300 -0.042 0.000 0.900 249 R HN -0.702 7.423 8.270 -0.241 0.000 0.469 250 A N -2.015 120.714 122.820 -0.152 0.000 2.035 250 A HA 0.098 4.361 4.320 -0.095 0.000 0.208 250 A C 0.151 177.670 177.584 -0.108 0.000 1.206 250 A CA 0.351 52.319 52.037 -0.115 0.000 0.773 250 A CB 0.621 19.557 19.000 -0.106 0.000 0.878 250 A HN -0.014 7.823 8.150 -0.203 0.191 0.469 251 L N -3.414 117.695 121.223 -0.189 0.000 2.375 251 L HA 0.353 4.767 4.340 -0.125 -0.149 0.271 251 L C -0.782 175.985 176.870 -0.172 0.000 1.107 251 L CA -0.263 54.459 54.840 -0.198 0.000 0.806 251 L CB 1.634 43.486 42.059 -0.344 0.000 1.146 251 L HN -0.414 7.470 8.230 -0.260 0.190 0.447 252 R N 0.589 121.015 120.500 -0.123 0.000 2.628 252 R HA 0.271 4.546 4.340 -0.107 0.000 0.288 252 R C -1.415 174.846 176.300 -0.064 0.000 0.980 252 R CA -2.143 53.904 56.100 -0.089 0.000 0.891 252 R CB 4.478 34.747 30.300 -0.051 0.000 1.188 252 R HN 0.174 8.378 8.270 -0.109 0.000 0.450 253 A N 4.664 127.456 122.820 -0.047 0.000 2.362 253 A HA 0.207 4.649 4.320 0.008 -0.118 0.276 253 A C -1.030 176.565 177.584 0.018 0.000 1.153 253 A CA 0.012 52.046 52.037 -0.006 0.000 0.813 253 A CB 0.741 19.739 19.000 -0.003 0.000 1.081 253 A HN 0.382 8.499 8.150 -0.055 0.000 0.507 254 R N 5.509 126.034 120.500 0.043 0.000 2.574 254 R HA 0.330 4.698 4.340 0.046 0.000 0.288 254 R C -1.543 174.813 176.300 0.093 0.000 1.004 254 R CA -0.728 55.406 56.100 0.057 0.000 0.895 254 R CB 3.764 34.092 30.300 0.045 0.000 1.191 254 R HN 0.824 9.025 8.270 0.060 0.105 0.444 255 T N 6.368 120.972 114.554 0.084 0.000 2.837 255 T HA 0.305 4.853 4.350 0.117 -0.128 0.285 255 T C -0.816 173.942 174.700 0.096 0.000 0.984 255 T CA 0.098 62.254 62.100 0.095 0.000 1.049 255 T CB 1.197 70.109 68.868 0.074 0.000 0.947 255 T HN 0.158 8.438 8.240 0.067 0.000 0.472 256 V N 2.097 122.077 119.914 0.110 0.000 2.417 256 V HA 0.571 4.745 4.120 0.089 0.000 0.291 256 V C -2.179 173.957 176.094 0.070 0.000 1.024 256 V CA -4.211 58.148 62.300 0.099 0.000 0.861 256 V CB 1.095 32.997 31.823 0.132 0.000 0.985 256 V HN 0.360 8.624 8.190 0.122 0.000 0.436 257 P HA 0.092 4.535 4.420 0.037 0.000 0.274 257 P C -1.027 176.290 177.300 0.028 0.000 1.231 257 P CA -1.542 61.580 63.100 0.038 0.000 0.790 257 P CB 0.497 32.216 31.700 0.032 0.000 0.951 258 A N 1.526 124.358 122.820 0.020 0.000 2.567 258 A HA -0.497 4.029 4.320 0.006 -0.202 0.240 258 A C 1.398 178.985 177.584 0.006 0.000 1.053 258 A CA 1.020 53.063 52.037 0.009 0.000 0.755 258 A CB -0.108 18.896 19.000 0.005 0.000 0.978 258 A HN 0.002 8.164 8.150 0.020 0.000 0.507 259 G N 2.593 111.392 108.800 -0.002 0.000 2.195 259 G HA2 -0.436 3.517 3.960 -0.011 0.000 0.246 259 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.246 259 G C -0.857 174.043 174.900 -0.000 0.000 0.984 259 G CA -0.304 44.794 45.100 -0.004 0.000 0.633 259 G HN 0.426 8.712 8.290 -0.007 0.000 0.525 260 A N 1.715 124.541 122.820 0.009 0.000 2.347 260 A HA 0.173 4.503 4.320 0.016 0.000 0.287 260 A C -0.849 176.741 177.584 0.010 0.000 1.199 260 A CA -0.364 51.684 52.037 0.019 0.000 0.851 260 A CB 0.641 19.664 19.000 0.038 0.000 1.118 260 A HN 0.054 8.043 8.150 0.012 0.169 0.525 261 V N 5.382 125.297 119.914 0.001 0.000 2.521 261 V HA -0.221 3.991 4.120 -0.035 -0.113 0.286 261 V C -0.087 175.997 176.094 -0.016 0.000 1.034 261 V CA 1.459 63.748 62.300 -0.019 0.000 1.045 261 V CB 0.053 31.862 31.823 -0.022 0.000 0.974 261 V HN 0.455 8.648 8.190 0.005 0.000 0.480 262 I N 6.217 126.750 120.570 -0.063 0.000 2.927 262 I HA 0.005 4.170 4.170 -0.010 0.000 0.268 262 I C -0.209 175.718 176.117 -0.317 0.000 1.153 262 I CA 1.589 62.806 61.300 -0.139 0.000 1.459 262 I CB 0.693 38.628 38.000 -0.108 0.000 1.149 262 I HN 0.410 8.572 8.210 -0.080 0.000 0.443 263 C N -3.429 115.732 119.300 -0.232 0.000 2.698 263 C HA 0.323 4.664 4.460 -0.200 0.000 0.309 263 C C -1.936 172.989 174.990 -0.109 0.000 1.186 263 C CA -2.107 56.789 59.018 -0.203 0.000 1.474 263 C CB 4.233 31.835 27.740 -0.229 0.000 2.020 263 C HN -0.541 7.590 8.230 -0.166 0.000 0.474 264 R N 4.751 125.204 120.500 -0.078 0.000 2.476 264 R HA 0.369 4.675 4.340 -0.056 0.000 0.305 264 R C -1.311 174.962 176.300 -0.046 0.000 0.965 264 R CA -1.784 54.284 56.100 -0.053 0.000 0.867 264 R CB 3.514 33.792 30.300 -0.037 0.000 1.176 264 R HN 0.307 8.705 8.270 -0.074 -0.172 0.447 265 I N 6.614 127.158 120.570 -0.043 0.000 2.826 265 I HA -0.531 3.811 4.170 -0.038 -0.196 0.295 265 I C -0.259 175.841 176.117 -0.029 0.000 1.213 265 I CA 2.125 63.404 61.300 -0.036 0.000 1.436 265 I CB -0.021 37.959 38.000 -0.033 0.000 1.348 265 I HN 0.630 8.813 8.210 -0.045 0.000 0.570 266 G N 6.803 115.587 108.800 -0.027 0.000 2.397 266 G HA2 -0.295 3.652 3.960 -0.020 0.000 0.211 266 G HA3 -0.295 3.652 3.960 -0.020 0.000 0.211 266 G C -0.772 174.114 174.900 -0.023 0.000 1.077 266 G CA -0.283 44.804 45.100 -0.022 0.000 0.649 266 G HN -0.368 7.905 8.290 -0.029 0.000 0.511 267 E N 3.854 124.039 120.200 -0.025 0.000 2.392 267 E HA 0.208 4.547 4.350 -0.019 0.000 0.264 267 E C -2.126 174.458 176.600 -0.027 0.000 1.024 267 E CA -2.334 54.052 56.400 -0.023 0.000 0.903 267 E CB -0.488 29.199 29.700 -0.022 0.000 0.963 267 E HN -0.341 7.931 8.360 -0.027 0.071 0.432 268 P HA 0.022 4.420 4.420 -0.036 0.000 0.281 268 P C -0.629 176.649 177.300 -0.037 0.000 1.252 268 P CA -0.814 62.266 63.100 -0.032 0.000 0.778 268 P CB 0.397 32.080 31.700 -0.029 0.000 0.895 269 G N 1.445 110.214 108.800 -0.052 0.000 2.349 269 G HA2 -0.029 3.917 3.960 -0.024 0.000 0.281 269 G HA3 -0.029 3.885 3.960 -0.078 0.000 0.281 269 G C -1.308 173.538 174.900 -0.090 0.000 1.182 269 G CA -0.417 44.648 45.100 -0.059 0.000 0.899 269 G HN -0.013 8.242 8.290 -0.059 0.000 0.455 270 D N 2.426 122.777 120.400 -0.081 0.000 2.650 270 D HA 0.228 4.787 4.640 -0.136 0.000 0.265 270 D C -1.701 174.481 176.300 -0.196 0.000 1.339 270 D CA -0.133 53.788 54.000 -0.131 0.000 0.816 270 D CB 0.528 41.260 40.800 -0.114 0.000 1.091 270 D HN 0.160 8.509 8.370 -0.036 0.000 0.483 271 R N -6.850 113.554 120.500 -0.160 0.000 2.739 271 R HA 0.428 4.746 4.340 -0.248 -0.126 0.266 271 R C -2.996 173.190 176.300 -0.190 0.000 1.044 271 R CA -0.984 54.980 56.100 -0.226 0.000 0.885 271 R CB 2.343 32.460 30.300 -0.306 0.000 1.260 271 R HN -0.577 7.576 8.270 -0.105 0.054 0.477 272 M N -1.492 117.948 119.600 -0.268 0.000 2.613 272 M HA 0.459 5.014 4.480 -0.125 -0.150 0.301 272 M C -1.053 174.894 176.300 -0.588 0.000 1.205 272 M CA -1.939 53.220 55.300 -0.236 0.000 0.950 272 M CB 3.422 36.032 32.600 0.016 0.000 1.585 272 M HN -0.069 8.101 8.290 -0.201 0.000 0.490 273 F N -1.688 117.741 119.950 -0.868 0.000 2.581 273 F HA 0.577 5.134 4.527 -0.301 -0.211 0.311 273 F C -1.392 173.663 175.800 -1.242 0.000 1.113 273 F CA -1.286 56.139 58.000 -0.958 0.000 0.935 273 F CB 4.164 42.245 39.000 -1.531 0.000 1.232 273 F HN 0.050 7.887 8.300 -0.770 0.000 0.445 274 F N -0.133 119.840 119.950 0.038 0.000 2.562 274 F HA 0.503 5.393 4.527 0.356 -0.149 0.319 274 F C -1.079 174.940 175.800 0.365 0.000 1.154 274 F CA -1.540 56.625 58.000 0.275 0.000 0.931 274 F CB 3.155 42.324 39.000 0.282 0.000 1.198 274 F HN -0.040 8.488 8.300 0.381 0.000 0.444 275 V N 2.193 122.460 119.914 0.589 0.000 2.508 275 V HA -0.206 4.151 4.120 0.395 0.000 0.281 275 V C -0.130 176.142 176.094 0.297 0.000 1.041 275 V CA 1.374 63.915 62.300 0.402 0.000 1.016 275 V CB 0.082 32.078 31.823 0.287 0.000 0.984 275 V HN 0.789 9.356 8.190 0.629 0.000 0.478 276 V N 6.977 127.030 119.914 0.233 0.000 2.690 276 V HA -0.013 4.217 4.120 0.183 0.000 0.240 276 V C -0.309 175.862 176.094 0.128 0.000 1.078 276 V CA 1.339 63.744 62.300 0.176 0.000 1.102 276 V CB 1.044 32.961 31.823 0.158 0.000 0.800 276 V HN 0.837 9.066 8.190 0.225 0.096 0.479 277 E N -1.260 119.011 120.200 0.117 0.000 2.304 277 E HA 0.114 4.511 4.350 0.078 0.000 0.277 277 E C -1.818 174.827 176.600 0.075 0.000 0.898 277 E CA -0.535 55.916 56.400 0.085 0.000 0.764 277 E CB 3.440 33.183 29.700 0.072 0.000 1.216 277 E HN -0.644 7.795 8.360 0.132 0.000 0.419 278 G N 2.797 111.630 108.800 0.055 0.000 2.466 278 G HA2 -0.273 3.705 3.960 0.029 0.000 0.316 278 G HA3 -0.273 3.712 3.960 0.042 0.000 0.316 278 G C -2.353 172.561 174.900 0.024 0.000 1.270 278 G CA -0.493 44.630 45.100 0.038 0.000 0.982 278 G HN -0.172 8.148 8.290 0.050 0.000 0.506 279 S N -1.090 114.611 115.700 0.003 0.000 2.632 279 S HA 0.640 5.205 4.470 -0.027 -0.112 0.289 279 S C -1.666 172.901 174.600 -0.054 0.000 1.115 279 S CA -0.642 57.542 58.200 -0.027 0.000 0.889 279 S CB 3.613 66.795 63.200 -0.029 0.000 1.116 279 S HN 0.002 8.314 8.310 0.004 0.000 0.486 280 V N -0.123 119.728 119.914 -0.106 0.000 3.040 280 V HA 0.167 4.300 4.120 -0.110 -0.079 0.312 280 V C -2.180 173.823 176.094 -0.152 0.000 1.115 280 V CA -0.922 61.286 62.300 -0.153 0.000 0.998 280 V CB 4.070 35.725 31.823 -0.280 0.000 1.042 280 V HN 0.412 8.411 8.190 -0.117 0.121 0.433 281 S N 2.591 118.206 115.700 -0.141 0.000 2.532 281 S HA 0.631 5.209 4.470 -0.119 -0.179 0.299 281 S C -0.807 173.714 174.600 -0.132 0.000 1.105 281 S CA -1.046 57.082 58.200 -0.119 0.000 1.018 281 S CB 2.550 65.702 63.200 -0.081 0.000 1.021 281 S HN 0.293 8.522 8.310 -0.136 0.000 0.483 282 V N 5.202 125.040 119.914 -0.127 0.000 2.686 282 V HA -0.137 3.898 4.120 -0.141 0.000 0.295 282 V C -0.834 175.209 176.094 -0.085 0.000 1.055 282 V CA 0.568 62.797 62.300 -0.119 0.000 1.050 282 V CB 0.770 32.525 31.823 -0.112 0.000 0.984 282 V HN -0.221 7.898 8.190 -0.118 0.000 0.482 283 A N 7.428 130.201 122.820 -0.079 0.000 2.506 283 A HA 0.247 4.534 4.320 -0.055 0.000 0.320 283 A C -1.546 176.008 177.584 -0.051 0.000 1.424 283 A CA -0.245 51.756 52.037 -0.060 0.000 1.044 283 A CB -0.822 18.144 19.000 -0.056 0.000 1.140 283 A HN 0.812 8.794 8.150 -0.087 0.116 0.538 284 T N 0.508 115.035 114.554 -0.046 0.000 2.663 284 T HA 0.296 4.626 4.350 -0.034 0.000 0.305 284 T C -2.183 172.496 174.700 -0.034 0.000 1.660 284 T CA -1.523 60.554 62.100 -0.038 0.000 0.976 284 T CB 0.843 69.687 68.868 -0.041 0.000 1.705 284 T HN -0.694 7.519 8.240 -0.046 0.000 0.494 285 P HA 0.110 4.515 4.420 -0.025 0.000 0.222 285 P C -0.678 176.606 177.300 -0.026 0.000 1.153 285 P CA 0.814 63.898 63.100 -0.025 0.000 0.798 285 P CB 0.608 32.295 31.700 -0.021 0.000 0.796 286 N N -1.726 116.956 118.700 -0.029 0.000 2.723 286 N HA 0.223 4.946 4.740 -0.029 0.000 0.290 286 N C -2.421 173.067 175.510 -0.037 0.000 1.882 286 N CA -1.218 51.814 53.050 -0.030 0.000 0.851 286 N CB 0.847 39.319 38.487 -0.026 0.000 1.234 286 N HN 0.027 8.369 8.380 -0.031 0.020 0.491 287 P HA 0.053 4.438 4.420 -0.058 0.000 0.318 287 P C -2.134 175.132 177.300 -0.058 0.000 1.309 287 P CA -0.388 62.679 63.100 -0.056 0.000 0.736 287 P CB 1.156 32.820 31.700 -0.061 0.000 1.440 288 V N -3.260 116.611 119.914 -0.072 0.000 3.216 288 V HA 0.172 4.256 4.120 -0.059 0.000 0.302 288 V C -1.604 174.438 176.094 -0.087 0.000 1.286 288 V CA -1.501 60.756 62.300 -0.072 0.000 1.048 288 V CB 3.809 35.589 31.823 -0.073 0.000 1.081 288 V HN -0.564 7.575 8.190 -0.085 0.000 0.442 289 E N 2.332 122.486 120.200 -0.077 0.000 2.115 289 E HA 0.476 4.936 4.350 -0.090 -0.164 0.282 289 E C -0.986 175.559 176.600 -0.092 0.000 0.987 289 E CA -1.266 55.086 56.400 -0.080 0.000 0.797 289 E CB 0.912 30.578 29.700 -0.057 0.000 1.086 289 E HN 0.029 8.350 8.360 -0.065 0.000 0.397 290 L N 6.238 127.387 121.223 -0.122 0.000 2.360 290 L HA 0.350 4.619 4.340 -0.117 0.000 0.271 290 L C -0.794 176.026 176.870 -0.084 0.000 1.057 290 L CA -0.685 54.075 54.840 -0.134 0.000 0.803 290 L CB 1.931 43.848 42.059 -0.237 0.000 1.207 290 L HN 0.948 8.975 8.230 -0.138 0.120 0.445 291 G N -1.128 107.642 108.800 -0.050 0.000 3.140 291 G HA2 0.455 4.559 3.960 -0.009 0.000 0.271 291 G HA3 0.455 4.413 3.960 -0.004 0.000 0.271 291 G C -3.123 171.799 174.900 0.036 0.000 1.370 291 G CA -2.205 42.891 45.100 -0.008 0.000 1.014 291 G HN -0.026 8.231 8.290 -0.054 0.000 0.541 292 P HA -0.258 4.357 4.420 0.130 -0.117 0.275 292 P C 0.011 177.376 177.300 0.110 0.000 1.227 292 P CA -0.147 63.012 63.100 0.098 0.000 0.781 292 P CB -0.061 31.689 31.700 0.084 0.000 0.906 293 G N 2.508 111.406 108.800 0.163 0.000 2.131 293 G HA2 -0.407 3.669 3.960 0.193 0.000 0.223 293 G HA3 -0.407 3.632 3.960 0.132 0.000 0.223 293 G C -1.272 173.768 174.900 0.233 0.000 0.990 293 G CA -0.136 45.071 45.100 0.179 0.000 0.671 293 G HN 0.560 8.860 8.290 0.203 0.111 0.521 294 A N -0.736 122.228 122.820 0.240 0.000 2.356 294 A HA 0.521 4.867 4.320 0.044 0.000 0.323 294 A C -2.583 175.226 177.584 0.376 0.000 1.119 294 A CA -1.463 50.661 52.037 0.145 0.000 0.790 294 A CB 2.118 21.109 19.000 -0.015 0.000 1.273 294 A HN -0.316 7.954 8.150 0.245 0.026 0.452 295 F N -3.768 116.332 119.950 0.250 0.000 2.546 295 F HA 1.055 5.773 4.527 0.091 -0.137 0.320 295 F C -1.886 174.064 175.800 0.250 0.000 1.076 295 F CA -3.253 54.836 58.000 0.148 0.000 0.928 295 F CB 2.709 41.750 39.000 0.068 0.000 1.189 295 F HN -0.020 7.667 8.300 -1.022 0.000 0.465 296 F N -3.559 116.383 119.950 -0.013 0.000 2.645 296 F HA 0.608 5.385 4.527 -0.000 -0.250 0.310 296 F C -1.146 174.648 175.800 -0.010 0.000 1.102 296 F CA -1.713 56.270 58.000 -0.028 0.000 0.952 296 F CB 2.290 41.237 39.000 -0.089 0.000 1.326 296 F HN 0.539 8.510 8.300 -0.548 0.000 0.456 297 G N -0.898 107.930 108.800 0.047 0.000 2.171 297 G HA2 -0.351 3.589 3.960 -0.033 0.000 0.238 297 G HA3 -0.351 3.577 3.960 -0.053 0.000 0.238 297 G C -0.268 174.550 174.900 -0.135 0.000 1.039 297 G CA 0.539 45.610 45.100 -0.047 0.000 0.759 297 G HN 0.579 8.944 8.290 0.124 0.000 0.501 298 E N -3.105 117.045 120.200 -0.082 0.000 2.389 298 E HA -0.128 3.865 4.350 -0.594 0.000 0.199 298 E C 0.392 176.874 176.600 -0.195 0.000 0.978 298 E CA 1.085 57.345 56.400 -0.233 0.000 0.912 298 E CB -0.339 29.446 29.700 0.142 0.000 0.907 298 E HN -0.029 8.355 8.360 0.041 0.000 0.494 299 M N 0.831 120.399 119.600 -0.053 0.000 2.149 299 M HA -0.351 4.139 4.480 0.018 0.000 0.261 299 M C 1.353 177.602 176.300 -0.084 0.000 1.064 299 M CA 3.318 58.603 55.300 -0.026 0.000 1.102 299 M CB -1.201 31.401 32.600 0.004 0.000 1.369 299 M HN 0.029 8.315 8.290 -0.008 0.000 0.408 300 A N -2.488 120.255 122.820 -0.130 0.000 1.872 300 A HA -0.153 4.220 4.320 -0.090 -0.106 0.214 300 A C 1.679 179.140 177.584 -0.206 0.000 1.187 300 A CA 2.361 54.317 52.037 -0.134 0.000 0.614 300 A CB -0.739 18.191 19.000 -0.117 0.000 0.826 300 A HN 0.021 8.085 8.150 -0.133 0.006 0.442 301 L N -4.581 116.410 121.223 -0.387 0.000 2.552 301 L HA -0.204 3.919 4.340 -0.362 0.000 0.227 301 L C 0.997 177.609 176.870 -0.430 0.000 1.146 301 L CA 1.424 55.914 54.840 -0.585 0.000 0.858 301 L CB -0.293 41.045 42.059 -1.203 0.000 0.969 301 L HN -0.436 7.530 8.230 -0.439 0.000 0.451 302 I N -2.862 117.552 120.570 -0.259 0.000 2.494 302 I HA -0.207 4.022 4.170 0.099 0.000 0.250 302 I C 0.742 176.864 176.117 0.008 0.000 1.112 302 I CA 2.473 63.758 61.300 -0.024 0.000 1.438 302 I CB 0.573 38.597 38.000 0.039 0.000 1.111 302 I HN -0.113 7.769 8.210 -0.255 0.175 0.431 303 S N -3.019 112.665 115.700 -0.028 0.000 3.148 303 S HA 0.130 4.606 4.470 0.011 0.000 0.246 303 S C -0.010 174.575 174.600 -0.026 0.000 1.041 303 S CA 1.074 59.269 58.200 -0.008 0.000 0.813 303 S CB 3.296 66.497 63.200 0.001 0.000 0.813 303 S HN -0.282 7.990 8.310 -0.062 0.000 0.546 304 G N 0.052 108.825 108.800 -0.046 0.000 2.613 304 G HA2 -0.188 3.835 3.960 -0.068 0.000 0.199 304 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.199 304 G C -0.751 174.124 174.900 -0.041 0.000 0.991 304 G CA -0.111 44.960 45.100 -0.048 0.000 0.756 304 G HN -0.582 7.676 8.290 -0.054 0.000 0.515 305 E N 1.448 121.628 120.200 -0.034 0.000 2.438 305 E HA 0.067 4.403 4.350 -0.022 0.000 0.261 305 E C -1.648 174.931 176.600 -0.035 0.000 1.103 305 E CA -0.672 55.712 56.400 -0.027 0.000 0.959 305 E CB 0.109 29.798 29.700 -0.019 0.000 0.958 305 E HN 0.038 8.380 8.360 -0.031 0.000 0.447 306 P HA 0.053 4.545 4.420 -0.035 -0.093 0.276 306 P C -0.845 176.435 177.300 -0.033 0.000 1.252 306 P CA -0.618 62.463 63.100 -0.031 0.000 0.802 306 P CB 0.824 32.509 31.700 -0.025 0.000 1.035 307 R N 1.676 122.153 120.500 -0.038 0.000 2.526 307 R HA -0.250 4.063 4.340 -0.045 0.000 0.319 307 R C 2.074 178.354 176.300 -0.034 0.000 0.888 307 R CA 0.882 56.957 56.100 -0.042 0.000 1.127 307 R CB -0.651 29.619 30.300 -0.050 0.000 0.888 307 R HN 0.284 8.531 8.270 -0.039 0.000 0.410 308 S N 4.593 120.276 115.700 -0.029 0.000 2.419 308 S HA -0.231 4.227 4.470 -0.020 0.000 0.233 308 S C -0.354 174.230 174.600 -0.028 0.000 1.016 308 S CA 2.631 60.818 58.200 -0.023 0.000 0.974 308 S CB 0.285 63.476 63.200 -0.014 0.000 0.786 308 S HN 0.438 8.731 8.310 -0.028 0.000 0.492 309 A N 0.032 122.830 122.820 -0.036 0.000 2.601 309 A HA 0.066 4.363 4.320 -0.038 0.000 0.291 309 A C -1.651 175.900 177.584 -0.055 0.000 1.075 309 A CA -0.496 51.516 52.037 -0.043 0.000 0.671 309 A CB 2.274 21.247 19.000 -0.044 0.000 1.277 309 A HN -0.769 7.332 8.150 -0.038 0.027 0.417 310 T N 2.027 116.547 114.554 -0.058 0.000 2.869 310 T HA -0.031 4.404 4.350 -0.071 -0.128 0.295 310 T C -0.526 174.121 174.700 -0.088 0.000 0.987 310 T CA 1.801 63.861 62.100 -0.067 0.000 1.109 310 T CB 0.970 69.805 68.868 -0.055 0.000 0.932 310 T HN 0.317 8.526 8.240 -0.051 0.000 0.518 311 V N 8.364 128.213 119.914 -0.108 0.000 2.495 311 V HA 0.155 4.183 4.120 -0.153 0.000 0.298 311 V C -1.852 174.167 176.094 -0.126 0.000 1.031 311 V CA -0.714 61.499 62.300 -0.145 0.000 0.871 311 V CB 3.007 34.724 31.823 -0.177 0.000 0.988 311 V HN 1.006 8.988 8.190 -0.107 0.144 0.432 312 S N 6.566 122.191 115.700 -0.126 0.000 2.614 312 S HA 0.420 4.965 4.470 -0.071 -0.117 0.288 312 S C -1.417 173.129 174.600 -0.091 0.000 1.137 312 S CA -2.094 56.054 58.200 -0.086 0.000 0.992 312 S CB 2.578 65.740 63.200 -0.063 0.000 1.026 312 S HN 0.375 8.597 8.310 -0.146 0.000 0.486 313 A N 4.042 126.828 122.820 -0.056 0.000 2.444 313 A HA 0.166 4.440 4.320 -0.076 0.000 0.273 313 A C -0.294 177.269 177.584 -0.034 0.000 1.136 313 A CA -0.451 51.560 52.037 -0.043 0.000 0.799 313 A CB 0.407 19.412 19.000 0.008 0.000 1.081 313 A HN -0.022 8.109 8.150 -0.032 0.000 0.509 314 A N 4.669 127.461 122.820 -0.046 0.000 1.933 314 A HA -0.226 4.073 4.320 -0.035 0.000 0.218 314 A C -0.063 177.511 177.584 -0.017 0.000 1.175 314 A CA 1.977 53.993 52.037 -0.034 0.000 0.628 314 A CB 0.127 19.102 19.000 -0.041 0.000 0.814 314 A HN 0.682 8.794 8.150 -0.064 0.000 0.444 315 T N -5.372 109.177 114.554 -0.009 0.000 2.754 315 T HA 0.202 4.555 4.350 0.005 0.000 0.296 315 T C -2.157 172.554 174.700 0.018 0.000 1.205 315 T CA -1.458 60.645 62.100 0.004 0.000 1.009 315 T CB 1.194 70.065 68.868 0.004 0.000 1.368 315 T HN -0.698 7.528 8.240 -0.012 0.007 0.509 316 T N 4.908 119.477 114.554 0.025 0.000 2.771 316 T HA 0.013 4.629 4.350 0.043 -0.241 0.277 316 T C -0.248 174.480 174.700 0.047 0.000 0.919 316 T CA 1.125 63.248 62.100 0.037 0.000 1.163 316 T CB -0.306 68.582 68.868 0.034 0.000 0.876 316 T HN 0.046 8.298 8.240 0.020 0.000 0.545 317 V N 4.054 124.006 119.914 0.063 0.000 2.735 317 V HA 0.518 4.774 4.120 0.071 -0.093 0.310 317 V C -2.196 173.964 176.094 0.111 0.000 1.061 317 V CA -2.999 59.349 62.300 0.081 0.000 0.913 317 V CB 3.130 35.000 31.823 0.078 0.000 1.005 317 V HN -0.216 8.015 8.190 0.069 0.000 0.428 318 S N 3.134 118.903 115.700 0.114 0.000 2.475 318 S HA 0.212 4.755 4.470 0.121 0.000 0.281 318 S C -1.343 173.362 174.600 0.175 0.000 1.198 318 S CA -0.391 57.885 58.200 0.126 0.000 1.063 318 S CB 0.301 63.560 63.200 0.099 0.000 0.972 318 S HN -0.184 8.187 8.310 0.103 0.000 0.486 319 L N 2.012 123.354 121.223 0.198 0.000 2.341 319 L HA 1.110 5.739 4.340 0.284 -0.118 0.254 319 L C -1.817 175.173 176.870 0.201 0.000 1.040 319 L CA -1.638 53.361 54.840 0.265 0.000 0.837 319 L CB 3.107 45.394 42.059 0.381 0.000 1.425 319 L HN 0.183 8.517 8.230 0.172 0.000 0.414 320 L N -2.275 119.099 121.223 0.251 0.000 2.334 320 L HA 0.545 5.044 4.340 0.062 -0.122 0.272 320 L C -0.647 176.296 176.870 0.122 0.000 1.020 320 L CA -0.990 53.937 54.840 0.144 0.000 0.812 320 L CB 2.483 44.587 42.059 0.075 0.000 1.264 320 L HN -0.160 8.304 8.230 0.390 0.000 0.439 321 S N -0.266 115.412 115.700 -0.036 0.000 2.473 321 S HA 0.601 5.073 4.470 -0.307 -0.186 0.307 321 S C -1.378 173.173 174.600 -0.083 0.000 1.094 321 S CA -1.995 56.100 58.200 -0.175 0.000 1.070 321 S CB 2.464 65.514 63.200 -0.250 0.000 1.019 321 S HN 0.691 8.853 8.310 -0.056 0.114 0.480 322 L N 3.613 124.820 121.223 -0.028 0.000 2.362 322 L HA 0.394 4.733 4.340 -0.003 0.000 0.271 322 L C -1.452 175.431 176.870 0.023 0.000 1.002 322 L CA -1.345 53.531 54.840 0.060 0.000 0.818 322 L CB 4.174 46.400 42.059 0.279 0.000 1.298 322 L HN -0.290 7.876 8.230 -0.106 0.000 0.420 323 H N 4.012 123.074 119.070 -0.014 0.000 2.615 323 H HA 0.118 4.647 4.556 -0.046 0.000 0.363 323 H C 0.702 176.051 175.328 0.034 0.000 1.148 323 H CA 1.237 57.276 56.048 -0.016 0.000 1.401 323 H CB 1.508 31.255 29.762 -0.024 0.000 1.461 323 H HN 0.361 8.740 8.280 0.165 0.000 0.588 324 S N 5.670 121.386 115.700 0.027 0.000 2.383 324 S HA -0.298 4.164 4.470 -0.014 0.000 0.227 324 S C 1.319 176.023 174.600 0.173 0.000 1.026 324 S CA 3.811 62.038 58.200 0.045 0.000 0.981 324 S CB -0.010 63.163 63.200 -0.045 0.000 0.818 324 S HN 0.668 8.844 8.310 -0.223 0.000 0.472 325 A N 0.285 123.249 122.820 0.241 0.000 1.968 325 A HA -0.181 4.211 4.320 0.121 0.000 0.217 325 A C 1.897 179.554 177.584 0.121 0.000 1.169 325 A CA 2.886 55.013 52.037 0.150 0.000 0.638 325 A CB -0.549 18.509 19.000 0.097 0.000 0.812 325 A HN -0.610 7.795 8.150 0.435 0.006 0.446 326 D N -1.307 119.182 120.400 0.148 0.000 2.234 326 D HA -0.199 4.465 4.640 0.039 0.000 0.205 326 D C 1.788 178.164 176.300 0.126 0.000 0.962 326 D CA 3.399 57.455 54.000 0.093 0.000 0.855 326 D CB 0.176 41.020 40.800 0.074 0.000 0.951 326 D HN -0.039 8.347 8.370 0.220 0.115 0.500 327 F N 0.900 120.871 119.950 0.035 0.000 2.146 327 F HA -0.395 4.181 4.527 0.082 0.000 0.298 327 F C 1.512 177.319 175.800 0.012 0.000 1.096 327 F CA 4.004 62.018 58.000 0.023 0.000 1.275 327 F CB 0.528 39.497 39.000 -0.051 0.000 1.008 327 F HN 0.048 8.423 8.300 0.328 0.121 0.480 328 Q N -1.308 118.626 119.800 0.223 0.000 2.230 328 Q HA -0.291 4.128 4.340 0.132 0.000 0.202 328 Q C 2.265 178.291 176.000 0.044 0.000 0.963 328 Q CA 2.675 58.555 55.803 0.128 0.000 0.866 328 Q CB 0.270 29.086 28.738 0.130 0.000 0.931 328 Q HN -0.343 8.081 8.270 0.256 0.000 0.452 329 M N 0.383 120.006 119.600 0.038 0.000 2.236 329 M HA -0.168 4.321 4.480 0.015 0.000 0.266 329 M C 1.489 177.784 176.300 -0.008 0.000 1.070 329 M CA 2.282 57.590 55.300 0.013 0.000 1.137 329 M CB -0.085 32.521 32.600 0.010 0.000 1.378 329 M HN -0.463 7.757 8.290 0.063 0.108 0.426 330 L N -2.285 118.923 121.223 -0.025 0.000 2.179 330 L HA -0.057 4.271 4.340 -0.021 0.000 0.208 330 L C 1.354 178.197 176.870 -0.046 0.000 1.096 330 L CA 3.087 57.906 54.840 -0.034 0.000 0.779 330 L CB -1.246 40.796 42.059 -0.028 0.000 0.922 330 L HN 0.244 8.358 8.230 -0.021 0.104 0.443 331 C N -3.033 116.213 119.300 -0.091 0.000 2.450 331 C HA -0.180 4.257 4.460 -0.038 0.000 0.279 331 C C 1.534 176.518 174.990 -0.011 0.000 1.335 331 C CA 1.903 60.883 59.018 -0.064 0.000 1.749 331 C CB -0.451 27.221 27.740 -0.114 0.000 1.963 331 C HN -0.096 8.058 8.230 -0.126 0.000 0.501 332 S N 0.046 115.742 115.700 -0.006 0.000 2.428 332 S HA -0.160 4.317 4.470 0.013 0.000 0.230 332 S C 1.061 175.662 174.600 0.003 0.000 1.014 332 S CA 2.359 60.563 58.200 0.006 0.000 0.957 332 S CB -0.210 62.996 63.200 0.010 0.000 0.784 332 S HN -0.409 7.775 8.310 -0.012 0.119 0.499 333 S N -0.065 115.634 115.700 -0.003 0.000 2.371 333 S HA -0.033 4.437 4.470 0.000 0.000 0.224 333 S C -0.228 174.371 174.600 -0.003 0.000 1.029 333 S CA 2.038 60.236 58.200 -0.002 0.000 0.978 333 S CB 1.043 64.241 63.200 -0.003 0.000 0.833 333 S HN -0.611 7.560 8.310 -0.008 0.134 0.466 334 S N -0.553 115.142 115.700 -0.007 0.000 2.596 334 S HA 0.481 4.945 4.470 -0.009 0.000 0.318 334 S C -1.751 172.845 174.600 -0.008 0.000 1.097 334 S CA -3.206 54.987 58.200 -0.012 0.000 1.080 334 S CB 1.361 64.546 63.200 -0.026 0.000 0.991 334 S HN -0.671 7.633 8.310 -0.010 0.000 0.471 335 P HA 0.195 4.625 4.420 0.017 0.000 0.231 335 P C 0.727 178.029 177.300 0.004 0.000 1.168 335 P CA 0.975 64.081 63.100 0.008 0.000 0.779 335 P CB 0.819 32.525 31.700 0.009 0.000 0.844 336 E N -0.787 119.404 120.200 -0.016 0.000 2.158 336 E HA -0.232 4.109 4.350 -0.016 0.000 0.191 336 E C 1.853 178.414 176.600 -0.065 0.000 0.982 336 E CA 2.892 59.273 56.400 -0.032 0.000 0.823 336 E CB -0.518 29.158 29.700 -0.041 0.000 0.766 336 E HN 0.227 8.542 8.360 -0.020 0.033 0.468 337 I N -1.352 119.167 120.570 -0.085 0.000 2.394 337 I HA -0.316 3.674 4.170 -0.300 0.000 0.251 337 I C 1.336 177.420 176.117 -0.054 0.000 1.136 337 I CA 2.976 64.168 61.300 -0.180 0.000 1.425 337 I CB -0.413 37.487 38.000 -0.167 0.000 1.079 337 I HN -0.284 7.796 8.210 -0.060 0.094 0.425 338 A N -0.984 121.879 122.820 0.072 0.000 1.968 338 A HA -0.329 4.211 4.320 0.366 0.000 0.217 338 A C 1.597 179.283 177.584 0.170 0.000 1.169 338 A CA 3.103 55.253 52.037 0.188 0.000 0.638 338 A CB -0.904 18.162 19.000 0.110 0.000 0.812 338 A HN -0.436 7.624 8.150 0.031 0.109 0.446 339 E N -0.801 119.446 120.200 0.079 0.000 2.158 339 E HA -0.228 4.177 4.350 0.092 0.000 0.191 339 E C 2.391 179.029 176.600 0.065 0.000 0.982 339 E CA 2.301 58.742 56.400 0.069 0.000 0.823 339 E CB 0.153 29.874 29.700 0.034 0.000 0.766 339 E HN -0.669 7.603 8.360 0.039 0.111 0.468 340 I N -0.092 120.475 120.570 -0.005 0.000 2.439 340 I HA -0.400 3.774 4.170 0.007 0.000 0.251 340 I C 1.307 177.445 176.117 0.036 0.000 1.139 340 I CA 3.401 64.671 61.300 -0.050 0.000 1.438 340 I CB 0.162 38.039 38.000 -0.204 0.000 1.085 340 I HN 0.006 8.097 8.210 -0.051 0.089 0.427 341 F N -0.722 119.283 119.950 0.091 0.000 2.163 341 F HA -0.292 4.376 4.527 0.234 0.000 0.297 341 F C 1.708 177.611 175.800 0.171 0.000 1.094 341 F CA 3.321 61.428 58.000 0.178 0.000 1.290 341 F CB -0.503 38.623 39.000 0.209 0.000 1.017 341 F HN -0.452 7.825 8.300 0.139 0.106 0.483 342 R N -0.780 119.914 120.500 0.323 0.000 2.148 342 R HA -0.310 4.156 4.340 0.210 0.000 0.227 342 R C 2.081 178.477 176.300 0.160 0.000 1.103 342 R CA 2.920 59.145 56.100 0.207 0.000 0.983 342 R CB -0.993 29.397 30.300 0.151 0.000 0.874 342 R HN -0.230 8.219 8.270 0.298 0.000 0.451 343 K N -0.565 119.927 120.400 0.153 0.000 2.097 343 K HA -0.155 4.221 4.320 0.092 0.000 0.205 343 K C 2.424 179.102 176.600 0.129 0.000 1.050 343 K CA 2.813 59.169 56.287 0.116 0.000 0.938 343 K CB -0.564 31.991 32.500 0.092 0.000 0.718 343 K HN -0.235 7.996 8.250 0.161 0.116 0.442 344 T N 2.263 116.932 114.554 0.193 0.000 2.942 344 T HA -0.225 4.198 4.350 0.123 0.000 0.265 344 T C 1.473 176.269 174.700 0.160 0.000 1.062 344 T CA 4.396 66.610 62.100 0.191 0.000 1.139 344 T CB -0.083 68.985 68.868 0.334 0.000 0.883 344 T HN -0.515 7.784 8.240 0.245 0.088 0.468 345 A N 2.006 124.939 122.820 0.188 0.000 1.930 345 A HA -0.152 4.241 4.320 0.123 0.000 0.217 345 A C 1.594 179.229 177.584 0.086 0.000 1.175 345 A CA 3.026 55.144 52.037 0.135 0.000 0.627 345 A CB -0.580 18.507 19.000 0.145 0.000 0.815 345 A HN 0.389 8.488 8.150 0.234 0.191 0.443 346 L N -3.123 118.151 121.223 0.086 0.000 2.072 346 L HA -0.259 4.111 4.340 0.050 0.000 0.205 346 L C 1.692 178.589 176.870 0.044 0.000 1.079 346 L CA 3.423 58.298 54.840 0.059 0.000 0.752 346 L CB -0.804 41.289 42.059 0.058 0.000 0.906 346 L HN -0.220 7.970 8.230 0.106 0.104 0.436 347 E N -0.240 119.989 120.200 0.049 0.000 2.072 347 E HA -0.327 4.136 4.350 0.024 -0.098 0.191 347 E C 1.778 178.390 176.600 0.019 0.000 0.985 347 E CA 2.659 59.077 56.400 0.030 0.000 0.801 347 E CB -0.032 29.685 29.700 0.029 0.000 0.750 347 E HN -0.423 7.908 8.360 0.066 0.069 0.452 348 R N -3.138 117.379 120.500 0.028 0.000 2.073 348 R HA -0.213 4.126 4.340 -0.002 0.000 0.229 348 R C 2.597 178.904 176.300 0.012 0.000 1.120 348 R CA 1.887 57.995 56.100 0.014 0.000 0.967 348 R CB 0.048 30.365 30.300 0.028 0.000 0.862 348 R HN 0.141 8.319 8.270 0.048 0.120 0.436 349 R N -2.156 118.357 120.500 0.022 0.000 2.075 349 R HA -0.232 4.113 4.340 0.009 0.000 0.232 349 R C 0.549 176.854 176.300 0.009 0.000 1.126 349 R CA 2.304 58.413 56.100 0.015 0.000 0.963 349 R CB 0.822 31.135 30.300 0.022 0.000 0.858 349 R HN 0.136 8.298 8.270 0.035 0.129 0.435 350 G N -4.192 104.615 108.800 0.013 0.000 3.183 350 G HA2 0.074 4.036 3.960 0.003 0.000 0.140 350 G HA3 0.074 4.039 3.960 0.009 0.000 0.140 350 G C -2.346 172.561 174.900 0.010 0.000 1.209 350 G CA 0.659 45.764 45.100 0.008 0.000 1.438 350 G HN -0.181 7.995 8.290 0.019 0.126 0.700 351 A N -2.036 120.791 122.820 0.012 0.000 3.201 351 A HA -0.262 4.067 4.320 0.015 0.000 0.260 351 A C -1.280 176.309 177.584 0.008 0.000 1.222 351 A CA 1.845 53.890 52.037 0.013 0.000 1.124 351 A CB -1.797 17.214 19.000 0.018 0.000 1.155 351 A HN 0.189 8.347 8.150 0.013 0.000 0.924 352 A N -3.949 118.874 122.820 0.005 0.000 1.704 352 A HA -0.069 4.253 4.320 0.002 0.000 0.211 352 A C 0.009 177.593 177.584 0.001 0.000 1.792 352 A CA 0.546 52.584 52.037 0.002 0.000 1.264 352 A CB 0.002 19.001 19.000 -0.001 0.000 1.235 352 A HN -0.025 8.072 8.150 0.005 0.056 0.440 353 A N 0.046 122.866 122.820 0.000 0.000 1.844 353 A HA -0.221 4.098 4.320 -0.001 0.000 0.212 353 A C 1.701 179.286 177.584 0.002 0.000 1.221 353 A CA 1.179 53.215 52.037 -0.000 0.000 0.607 353 A CB -0.637 18.361 19.000 -0.002 0.000 0.878 353 A HN -0.138 8.012 8.150 0.000 0.000 0.451 354 S N -0.084 115.618 115.700 0.003 0.000 2.378 354 S HA -0.398 4.074 4.470 0.004 0.000 0.229 354 S C 0.250 174.853 174.600 0.005 0.000 1.052 354 S CA 1.577 59.780 58.200 0.005 0.000 1.084 354 S CB -0.128 63.077 63.200 0.008 0.000 0.950 354 S HN -0.064 8.248 8.310 0.003 0.000 0.440 355 A N 0.000 122.824 122.820 0.006 0.000 2.254 355 A HA 0.000 4.325 4.320 0.008 0.000 0.244 355 A CA 0.000 52.041 52.037 0.006 0.000 0.836 355 A CB 0.000 19.004 19.000 0.007 0.000 0.831 355 A HN 0.000 8.154 8.150 0.007 0.000 0.486