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 1imh_1_C DATA FIRST_RESID 188 DATA SEQUENCE KKSPMLCGQY PVKSEGKELK IVVQPETQHR ARYLTEGSRG SVKDRTQQGF DATA SEQUENCE PTVKLEGHNE PVVLQVFVGN DSGRVKPHGF YQACRVTGRN TTPCKEVDIE DATA SEQUENCE GTTVIEVGLD PSNNMTLAVD CVGILKLRNA DVEARIGIAG SKKKSTRARL DATA SEQUENCE VFRVNIMRKD GSTLTLQTPS SPILCTQPAG VPEILKKSLH SCSVKGEEEV DATA SEQUENCE FLIGKNFLKG TKVIFQENVS DENSWKSEAE IDMELFHQNH LIVKVPPYHD DATA SEQUENCE QHITLPVSVG IYVVTNAGRS HDVQPFTYTP D 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 188 K HA 0.000 nan 4.320 nan 0.000 0.191 188 K C 0.000 176.589 176.600 -0.018 0.000 0.988 188 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 188 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 189 K N 1.332 121.720 120.400 -0.020 0.000 2.365 189 K HA -0.036 4.283 4.320 -0.000 0.000 0.199 189 K C -0.290 176.301 176.600 -0.015 0.000 1.045 189 K CA 1.618 57.897 56.287 -0.013 0.000 0.962 189 K CB -0.401 32.095 32.500 -0.007 0.000 0.759 189 K HN 1.108 nan 8.250 nan 0.000 0.469 190 S N -1.134 114.550 115.700 -0.028 0.000 3.787 190 S HA -0.082 4.388 4.470 -0.000 0.000 0.321 190 S C -2.374 172.212 174.600 -0.024 0.000 1.119 190 S CA 0.013 58.192 58.200 -0.035 0.000 0.918 190 S CB -2.657 60.525 63.200 -0.030 0.000 0.913 190 S HN 0.176 nan 8.310 nan 0.000 0.506 191 P HA 0.238 nan 4.420 nan 0.000 0.265 191 P C 0.946 178.280 177.300 0.056 0.000 1.193 191 P CA 0.016 63.142 63.100 0.043 0.000 0.765 191 P CB 0.273 32.002 31.700 0.049 0.000 0.823 192 M N 2.416 122.070 119.600 0.089 0.000 2.274 192 M HA -0.046 4.433 4.480 -0.000 0.000 0.377 192 M C 0.220 176.586 176.300 0.109 0.000 1.428 192 M CA 0.756 56.094 55.300 0.063 0.000 0.907 192 M CB -0.204 32.430 32.600 0.055 0.000 1.974 192 M HN 0.228 nan 8.290 nan 0.000 0.479 193 L N 2.718 123.933 121.223 -0.012 0.000 2.187 193 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 193 L C 2.159 179.100 176.870 0.118 0.000 1.100 193 L CA 0.970 55.778 54.840 -0.053 0.000 0.765 193 L CB -0.547 41.303 42.059 -0.348 0.000 0.904 193 L HN 0.971 nan 8.230 nan 0.000 0.437 194 C N -0.043 119.311 119.300 0.091 0.000 2.539 194 C HA 0.169 4.628 4.460 -0.000 0.000 0.268 194 C C 1.788 176.829 174.990 0.084 0.000 1.395 194 C CA -0.498 58.575 59.018 0.092 0.000 1.757 194 C CB -1.502 26.256 27.740 0.031 0.000 1.851 194 C HN 0.508 nan 8.230 nan 0.000 0.545 195 G N 0.850 109.713 108.800 0.105 0.000 2.614 195 G HA2 0.295 4.255 3.960 -0.000 0.000 0.239 195 G HA3 0.295 4.255 3.960 -0.000 0.000 0.239 195 G C -0.223 174.403 174.900 -0.456 0.000 1.240 195 G CA -0.109 44.861 45.100 -0.216 0.000 0.842 195 G HN 0.383 nan 8.290 nan 0.000 0.584 196 Q N 0.258 119.743 119.800 -0.526 0.000 2.288 196 Q HA 0.329 4.669 4.340 -0.000 0.000 0.258 196 Q C -1.209 174.442 176.000 -0.581 0.000 0.957 196 Q CA 0.286 55.879 55.803 -0.350 0.000 0.919 196 Q CB 1.245 29.868 28.738 -0.192 0.000 1.185 196 Q HN 0.561 nan 8.270 nan 0.000 0.408 197 Y N 1.518 121.839 120.300 0.035 0.000 2.553 197 Y HA 0.474 5.024 4.550 0.000 0.000 0.347 197 Y C -1.935 173.984 175.900 0.031 0.000 1.019 197 Y CA -2.106 56.014 58.100 0.034 0.000 1.032 197 Y CB 1.601 40.087 38.460 0.044 0.000 1.284 197 Y HN 0.494 nan 8.280 nan 0.000 0.466 198 P HA 0.196 nan 4.420 nan 0.000 0.281 198 P C 0.376 177.737 177.300 0.100 0.000 1.264 198 P CA -0.467 62.698 63.100 0.109 0.000 0.824 198 P CB 2.523 34.270 31.700 0.079 0.000 1.092 199 V N 0.558 120.514 119.914 0.069 0.000 2.346 199 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 199 V C 0.933 177.051 176.094 0.040 0.000 1.037 199 V CA 1.678 64.009 62.300 0.052 0.000 1.029 199 V CB -0.561 31.286 31.823 0.040 0.000 0.663 199 V HN 0.757 nan 8.190 nan 0.000 0.454 200 K N -0.045 120.378 120.400 0.038 0.000 2.340 200 K HA 0.733 5.053 4.320 -0.000 0.000 0.244 200 K C -0.880 175.743 176.600 0.038 0.000 0.973 200 K CA -0.231 56.076 56.287 0.033 0.000 0.828 200 K CB 2.082 34.597 32.500 0.025 0.000 1.226 200 K HN 0.153 nan 8.250 nan 0.000 0.437 201 S N 0.381 116.103 115.700 0.037 0.000 2.714 201 S HA 0.083 4.553 4.470 -0.000 0.000 0.284 201 S C -1.350 173.274 174.600 0.039 0.000 1.019 201 S CA -0.450 57.773 58.200 0.039 0.000 0.856 201 S CB 0.487 63.715 63.200 0.047 0.000 1.075 201 S HN 0.888 nan 8.310 nan 0.000 0.455 202 E N 1.515 121.736 120.200 0.035 0.000 2.440 202 E HA -0.217 4.132 4.350 -0.000 0.000 0.246 202 E C 0.753 177.375 176.600 0.037 0.000 1.165 202 E CA 0.880 57.301 56.400 0.035 0.000 0.726 202 E CB -2.056 27.669 29.700 0.042 0.000 1.271 202 E HN 1.968 nan 8.360 nan 0.000 0.397 203 G N 0.320 109.139 108.800 0.031 0.000 2.198 203 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.260 203 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.260 203 G C -0.076 174.847 174.900 0.040 0.000 1.025 203 G CA 0.988 46.106 45.100 0.030 0.000 0.769 203 G HN 0.298 nan 8.290 nan 0.000 0.507 204 K N -0.310 120.116 120.400 0.043 0.000 2.427 204 K HA 0.622 4.941 4.320 -0.000 0.000 0.252 204 K C -0.612 176.006 176.600 0.030 0.000 0.931 204 K CA -0.751 55.565 56.287 0.048 0.000 0.793 204 K CB 2.598 35.138 32.500 0.066 0.000 1.211 204 K HN 0.217 nan 8.250 nan 0.000 0.426 205 E N 2.529 122.740 120.200 0.020 0.000 2.266 205 E HA 0.346 4.696 4.350 -0.000 0.000 0.268 205 E C -1.709 174.886 176.600 -0.008 0.000 0.879 205 E CA -1.003 55.402 56.400 0.009 0.000 0.762 205 E CB 1.561 31.266 29.700 0.007 0.000 1.199 205 E HN 0.299 nan 8.360 nan 0.000 0.422 206 L N 5.220 126.436 121.223 -0.011 0.000 2.313 206 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 206 L C -1.025 175.822 176.870 -0.038 0.000 1.028 206 L CA -0.262 54.558 54.840 -0.033 0.000 0.871 206 L CB 0.309 42.356 42.059 -0.021 0.000 1.242 206 L HN 0.386 nan 8.230 nan 0.000 0.434 207 K N 3.878 124.244 120.400 -0.058 0.000 2.156 207 K HA 0.606 4.925 4.320 -0.000 0.000 0.254 207 K C -0.824 175.709 176.600 -0.111 0.000 0.950 207 K CA -0.762 55.490 56.287 -0.059 0.000 0.849 207 K CB 2.001 34.478 32.500 -0.038 0.000 1.100 207 K HN 0.446 nan 8.250 nan 0.000 0.434 208 I N 3.820 124.334 120.570 -0.092 0.000 2.291 208 I HA -0.005 4.165 4.170 -0.000 0.000 0.292 208 I C 1.024 177.093 176.117 -0.080 0.000 1.064 208 I CA -0.578 60.646 61.300 -0.128 0.000 1.269 208 I CB 1.338 39.308 38.000 -0.050 0.000 1.418 208 I HN 0.566 nan 8.210 nan 0.000 0.485 209 V N 7.199 127.056 119.914 -0.094 0.000 2.323 209 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 209 V C 0.706 176.778 176.094 -0.037 0.000 1.041 209 V CA 1.014 63.280 62.300 -0.056 0.000 1.025 209 V CB -0.169 31.620 31.823 -0.056 0.000 0.656 209 V HN 0.521 nan 8.190 nan 0.000 0.451 210 V N 1.837 121.727 119.914 -0.040 0.000 2.380 210 V HA 0.349 4.468 4.120 -0.000 0.000 0.286 210 V C -0.243 175.854 176.094 0.006 0.000 1.015 210 V CA -0.849 61.443 62.300 -0.012 0.000 0.834 210 V CB 1.300 33.122 31.823 -0.002 0.000 1.009 210 V HN 0.309 nan 8.190 nan 0.000 0.428 211 Q N 5.846 125.655 119.800 0.014 0.000 2.428 211 Q HA 0.198 4.538 4.340 -0.000 0.000 0.276 211 Q C -2.130 173.894 176.000 0.041 0.000 1.059 211 Q CA -0.992 54.833 55.803 0.037 0.000 0.923 211 Q CB 0.813 29.566 28.738 0.026 0.000 1.283 211 Q HN 0.441 nan 8.270 nan 0.000 0.447 212 P HA 0.029 nan 4.420 nan 0.000 0.276 212 P C -0.481 176.829 177.300 0.016 0.000 1.252 212 P CA -0.313 62.810 63.100 0.039 0.000 0.802 212 P CB 0.573 32.293 31.700 0.033 0.000 1.035 213 E N -0.484 119.723 120.200 0.011 0.000 2.458 213 E HA -0.026 4.323 4.350 -0.000 0.000 0.264 213 E C 0.691 177.299 176.600 0.013 0.000 1.097 213 E CA 0.015 56.422 56.400 0.012 0.000 0.973 213 E CB -0.551 29.165 29.700 0.026 0.000 0.963 213 E HN 0.447 nan 8.360 nan 0.000 0.451 214 T N -1.096 113.463 114.554 0.009 0.000 3.085 214 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 214 T C 0.603 175.308 174.700 0.007 0.000 1.127 214 T CA 0.739 62.842 62.100 0.006 0.000 1.103 214 T CB 0.009 68.879 68.868 0.004 0.000 0.921 214 T HN 0.582 nan 8.240 nan 0.000 0.510 215 Q N -0.119 119.691 119.800 0.018 0.000 2.309 215 Q HA 0.470 4.810 4.340 -0.000 0.000 0.273 215 Q C -2.124 173.913 176.000 0.062 0.000 1.040 215 Q CA -0.882 54.933 55.803 0.020 0.000 0.834 215 Q CB 1.684 30.422 28.738 0.000 0.000 1.345 215 Q HN 0.550 nan 8.270 nan 0.000 0.414 216 H N 1.949 120.982 119.070 -0.061 0.000 3.096 216 H HA 0.325 4.880 4.556 -0.000 0.000 0.335 216 H C -1.569 173.720 175.328 -0.065 0.000 0.990 216 H CA -0.582 55.432 56.048 -0.058 0.000 1.393 216 H CB 1.176 30.896 29.762 -0.068 0.000 1.742 216 H HN 0.649 nan 8.280 nan 0.000 0.501 217 R N 4.254 124.515 120.500 -0.398 0.000 2.343 217 R HA 0.454 4.794 4.340 -0.000 0.000 0.326 217 R C -0.428 175.767 176.300 -0.174 0.000 1.055 217 R CA 0.069 56.040 56.100 -0.216 0.000 0.961 217 R CB -0.012 30.194 30.300 -0.157 0.000 0.978 217 R HN 0.660 nan 8.270 nan 0.000 0.443 218 A N 4.950 127.758 122.820 -0.020 0.000 2.466 218 A HA 0.138 4.457 4.320 -0.000 0.000 0.238 218 A C 0.125 177.762 177.584 0.087 0.000 1.074 218 A CA -0.265 51.800 52.037 0.047 0.000 0.774 218 A CB 0.284 19.322 19.000 0.063 0.000 1.015 218 A HN 0.965 nan 8.150 nan 0.000 0.498 219 R N 0.380 120.934 120.500 0.089 0.000 2.674 219 R HA 0.652 4.991 4.340 -0.000 0.000 0.266 219 R C -1.483 174.891 176.300 0.124 0.000 1.016 219 R CA -0.546 55.644 56.100 0.150 0.000 1.062 219 R CB 0.600 30.966 30.300 0.111 0.000 1.142 219 R HN 0.564 nan 8.270 nan 0.000 0.517 220 Y N 0.237 120.566 120.300 0.049 0.000 2.534 220 Y HA 0.218 4.768 4.550 -0.000 0.000 0.329 220 Y C 1.038 176.961 175.900 0.039 0.000 1.154 220 Y CA -0.934 57.194 58.100 0.047 0.000 1.192 220 Y CB 1.265 39.745 38.460 0.034 0.000 1.275 220 Y HN 0.548 nan 8.280 nan 0.000 0.491 221 L N 0.973 122.292 121.223 0.161 0.000 2.093 221 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 221 L C 2.205 179.137 176.870 0.102 0.000 1.085 221 L CA 2.455 57.355 54.840 0.099 0.000 0.755 221 L CB -1.156 40.945 42.059 0.070 0.000 0.904 221 L HN 0.903 nan 8.230 nan 0.000 0.435 222 T N -2.689 111.943 114.554 0.130 0.000 3.098 222 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 222 T C 0.539 175.281 174.700 0.069 0.000 1.145 222 T CA 0.680 62.831 62.100 0.085 0.000 1.092 222 T CB -0.591 68.320 68.868 0.071 0.000 0.908 222 T HN 0.656 nan 8.240 nan 0.000 0.526 223 E N -0.130 120.125 120.200 0.092 0.000 2.404 223 E HA 0.667 5.016 4.350 -0.000 0.000 0.264 223 E C 0.561 177.200 176.600 0.065 0.000 0.946 223 E CA -1.402 55.038 56.400 0.067 0.000 0.806 223 E CB 0.478 30.217 29.700 0.064 0.000 1.334 223 E HN 0.093 nan 8.360 nan 0.000 0.429 224 G N 0.287 109.117 108.800 0.049 0.000 2.661 224 G HA2 0.172 4.132 3.960 -0.000 0.000 0.272 224 G HA3 0.172 4.132 3.960 -0.000 0.000 0.272 224 G C 0.071 175.004 174.900 0.054 0.000 1.296 224 G CA 0.044 45.170 45.100 0.044 0.000 0.998 224 G HN 0.463 nan 8.290 nan 0.000 0.553 225 S N -1.691 114.038 115.700 0.049 0.000 2.617 225 S HA 0.378 4.848 4.470 -0.000 0.000 0.269 225 S C 0.790 175.425 174.600 0.058 0.000 1.292 225 S CA -0.520 57.714 58.200 0.057 0.000 1.010 225 S CB 1.237 64.468 63.200 0.052 0.000 0.944 225 S HN 0.539 nan 8.310 nan 0.000 0.536 226 R N 1.126 121.669 120.500 0.072 0.000 2.596 226 R HA 0.361 4.701 4.340 -0.000 0.000 0.369 226 R C 0.612 176.964 176.300 0.088 0.000 1.042 226 R CA 0.270 56.404 56.100 0.055 0.000 1.120 226 R CB 0.553 30.865 30.300 0.020 0.000 1.353 226 R HN 1.058 nan 8.270 nan 0.000 0.564 227 G N 0.868 109.741 108.800 0.122 0.000 2.690 227 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.686 227 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.686 227 G C -0.401 174.644 174.900 0.243 0.000 1.277 227 G CA -0.351 44.850 45.100 0.167 0.000 0.799 227 G HN 0.115 nan 8.290 nan 0.000 0.613 228 S N -1.525 114.310 115.700 0.225 0.000 2.608 228 S HA 0.569 5.039 4.470 -0.000 0.000 0.261 228 S C 0.805 175.505 174.600 0.167 0.000 1.314 228 S CA 0.127 58.437 58.200 0.184 0.000 0.992 228 S CB 1.022 64.373 63.200 0.251 0.000 0.935 228 S HN 1.574 nan 8.310 nan 0.000 0.564 229 V N 4.656 124.541 119.914 -0.049 0.000 2.432 229 V HA 0.308 4.427 4.120 -0.000 0.000 0.271 229 V C 0.644 176.788 176.094 0.083 0.000 1.046 229 V CA -0.452 61.720 62.300 -0.214 0.000 0.945 229 V CB 0.836 32.443 31.823 -0.361 0.000 0.992 229 V HN 0.788 nan 8.190 nan 0.000 0.471 230 K N 3.263 123.689 120.400 0.043 0.000 2.488 230 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 230 K C -0.149 176.413 176.600 -0.062 0.000 1.036 230 K CA -0.493 55.722 56.287 -0.120 0.000 0.990 230 K CB 0.818 33.219 32.500 -0.165 0.000 1.304 230 K HN 0.901 nan 8.250 nan 0.000 0.505 231 D N -1.543 118.787 120.400 -0.117 0.000 2.567 231 D HA 0.204 4.844 4.640 -0.000 0.000 0.275 231 D C 0.704 176.978 176.300 -0.043 0.000 1.195 231 D CA -0.648 53.323 54.000 -0.047 0.000 1.087 231 D CB 0.597 41.369 40.800 -0.046 0.000 1.165 231 D HN 0.248 nan 8.370 nan 0.000 0.609 232 R N -1.326 119.158 120.500 -0.026 0.000 2.236 232 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 232 R C 1.293 177.575 176.300 -0.029 0.000 1.036 232 R CA 1.334 57.421 56.100 -0.020 0.000 1.001 232 R CB -0.356 29.938 30.300 -0.010 0.000 0.896 232 R HN 0.658 nan 8.270 nan 0.000 0.464 233 T N -1.948 112.581 114.554 -0.042 0.000 3.107 233 T HA 0.063 4.412 4.350 -0.000 0.000 0.249 233 T C 0.681 175.343 174.700 -0.062 0.000 1.096 233 T CA -0.295 61.779 62.100 -0.043 0.000 1.012 233 T CB 0.394 69.238 68.868 -0.040 0.000 0.977 233 T HN 0.013 nan 8.240 nan 0.000 0.527 234 Q N -0.470 119.278 119.800 -0.086 0.000 2.284 234 Q HA -0.254 4.086 4.340 -0.000 0.000 0.205 234 Q C 0.949 176.854 176.000 -0.158 0.000 0.682 234 Q CA 1.692 57.427 55.803 -0.113 0.000 1.401 234 Q CB -1.668 27.028 28.738 -0.069 0.000 1.643 234 Q HN 0.628 nan 8.270 nan 0.000 0.717 235 Q N -0.294 119.417 119.800 -0.147 0.000 2.282 235 Q HA 0.397 4.737 4.340 -0.000 0.000 0.206 235 Q C 0.608 176.491 176.000 -0.195 0.000 0.878 235 Q CA 0.910 56.628 55.803 -0.142 0.000 0.944 235 Q CB 0.828 29.522 28.738 -0.073 0.000 1.100 235 Q HN 0.446 nan 8.270 nan 0.000 0.509 236 G N -1.677 106.932 108.800 -0.319 0.000 2.871 236 G HA2 0.544 4.504 3.960 -0.000 0.000 0.282 236 G HA3 0.544 4.504 3.960 -0.000 0.000 0.282 236 G C -1.512 172.959 174.900 -0.715 0.000 1.212 236 G CA -0.649 44.244 45.100 -0.344 0.000 0.812 236 G HN 0.051 nan 8.290 nan 0.000 0.547 237 F N 0.614 120.566 119.950 0.004 0.000 2.629 237 F HA 0.585 5.112 4.527 0.000 0.000 0.316 237 F C -2.114 173.688 175.800 0.003 0.000 1.081 237 F CA -2.067 55.937 58.000 0.007 0.000 0.954 237 F CB 2.262 41.267 39.000 0.008 0.000 1.337 237 F HN 0.148 nan 8.300 nan 0.000 0.474 238 P HA 0.089 nan 4.420 nan 0.000 0.264 238 P C -0.894 176.447 177.300 0.069 0.000 1.193 238 P CA 0.048 63.224 63.100 0.127 0.000 0.763 238 P CB 0.574 32.389 31.700 0.192 0.000 0.810 239 T N 1.925 116.465 114.554 -0.023 0.000 2.812 239 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 239 T C -0.240 174.328 174.700 -0.221 0.000 0.990 239 T CA -0.747 61.296 62.100 -0.094 0.000 0.960 239 T CB 1.689 70.534 68.868 -0.038 0.000 0.948 239 T HN 0.302 nan 8.240 nan 0.000 0.438 240 V N 2.644 122.354 119.914 -0.339 0.000 2.581 240 V HA 0.764 4.883 4.120 -0.000 0.000 0.303 240 V C -0.687 175.267 176.094 -0.234 0.000 1.041 240 V CA -0.788 61.263 62.300 -0.414 0.000 0.907 240 V CB 1.658 33.010 31.823 -0.785 0.000 0.994 240 V HN 0.905 nan 8.190 nan 0.000 0.442 241 K N 4.694 124.989 120.400 -0.174 0.000 2.371 241 K HA 0.606 4.925 4.320 -0.000 0.000 0.251 241 K C -1.900 174.649 176.600 -0.086 0.000 0.934 241 K CA -0.887 55.336 56.287 -0.106 0.000 0.798 241 K CB 1.928 34.385 32.500 -0.073 0.000 1.204 241 K HN 0.594 nan 8.250 nan 0.000 0.427 242 L N 3.955 125.141 121.223 -0.061 0.000 2.356 242 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 242 L C -0.931 175.936 176.870 -0.005 0.000 1.029 242 L CA 0.061 54.875 54.840 -0.043 0.000 0.897 242 L CB 0.847 42.867 42.059 -0.064 0.000 1.256 242 L HN 0.633 nan 8.230 nan 0.000 0.444 243 E N 2.849 123.049 120.200 0.001 0.000 2.318 243 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 243 E C 0.621 177.247 176.600 0.044 0.000 1.069 243 E CA -0.066 56.345 56.400 0.019 0.000 0.893 243 E CB 0.897 30.601 29.700 0.007 0.000 1.076 243 E HN 0.789 nan 8.360 nan 0.000 0.414 244 G N 1.882 110.713 108.800 0.052 0.000 2.212 244 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.255 244 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.255 244 G C -0.425 174.553 174.900 0.130 0.000 1.062 244 G CA 0.802 45.940 45.100 0.063 0.000 0.815 244 G HN 0.767 nan 8.290 nan 0.000 0.497 245 H N -1.359 117.708 119.070 -0.006 0.000 3.016 245 H HA 0.464 5.020 4.556 -0.001 0.000 0.289 245 H C -0.829 174.494 175.328 -0.007 0.000 1.224 245 H CA -0.571 55.474 56.048 -0.005 0.000 1.485 245 H CB 0.815 30.574 29.762 -0.005 0.000 1.999 245 H HN 0.009 nan 8.280 nan 0.000 0.511 246 N N 2.800 121.488 118.700 -0.020 0.000 2.588 246 N HA 0.122 4.862 4.740 -0.000 0.000 0.298 246 N C -1.163 174.386 175.510 0.065 0.000 1.718 246 N CA -0.009 53.074 53.050 0.056 0.000 0.888 246 N CB 0.931 39.410 38.487 -0.013 0.000 1.389 246 N HN 0.567 nan 8.380 nan 0.000 0.491 247 E N 0.356 120.695 120.200 0.231 0.000 2.339 247 E HA 0.507 4.857 4.350 -0.000 0.000 0.262 247 E C -2.469 174.234 176.600 0.171 0.000 0.934 247 E CA -1.854 54.650 56.400 0.173 0.000 0.802 247 E CB 1.557 31.373 29.700 0.192 0.000 1.275 247 E HN 0.051 nan 8.360 nan 0.000 0.427 248 P HA 0.093 nan 4.420 nan 0.000 0.276 248 P C -1.024 176.296 177.300 0.033 0.000 1.235 248 P CA -0.107 63.022 63.100 0.047 0.000 0.772 248 P CB 0.771 32.489 31.700 0.030 0.000 0.871 249 V N 5.343 125.250 119.914 -0.012 0.000 2.668 249 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 249 V C -0.279 175.790 176.094 -0.042 0.000 1.071 249 V CA -1.038 61.232 62.300 -0.051 0.000 0.894 249 V CB 2.328 34.058 31.823 -0.155 0.000 1.008 249 V HN 0.446 nan 8.190 nan 0.000 0.425 250 V N 5.677 125.573 119.914 -0.029 0.000 2.585 250 V HA 0.532 4.651 4.120 -0.000 0.000 0.296 250 V C -0.212 175.873 176.094 -0.015 0.000 1.035 250 V CA -0.111 62.179 62.300 -0.017 0.000 1.084 250 V CB 1.081 32.898 31.823 -0.009 0.000 0.953 250 V HN 0.959 nan 8.190 nan 0.000 0.483 251 L N 5.323 126.547 121.223 0.002 0.000 2.289 251 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 251 L C 0.075 176.982 176.870 0.062 0.000 1.049 251 L CA 0.203 55.060 54.840 0.029 0.000 0.804 251 L CB 1.302 43.382 42.059 0.035 0.000 1.195 251 L HN 0.888 nan 8.230 nan 0.000 0.428 252 Q N 3.806 123.655 119.800 0.082 0.000 2.274 252 Q HA 0.723 5.062 4.340 -0.000 0.000 0.260 252 Q C -1.413 174.659 176.000 0.120 0.000 0.974 252 Q CA -0.919 54.942 55.803 0.097 0.000 0.876 252 Q CB 2.701 31.494 28.738 0.092 0.000 1.297 252 Q HN 0.547 nan 8.270 nan 0.000 0.446 253 V N 2.987 122.953 119.914 0.086 0.000 2.841 253 V HA 0.681 4.800 4.120 -0.000 0.000 0.310 253 V C -0.951 175.171 176.094 0.046 0.000 1.090 253 V CA -0.875 61.382 62.300 -0.071 0.000 0.930 253 V CB 1.410 33.153 31.823 -0.133 0.000 1.014 253 V HN 0.767 nan 8.190 nan 0.000 0.425 254 F N 1.826 121.664 119.950 -0.186 0.000 2.693 254 F HA 0.828 5.355 4.527 -0.001 0.000 0.309 254 F C -1.185 174.538 175.800 -0.129 0.000 1.129 254 F CA -1.286 56.642 58.000 -0.120 0.000 0.948 254 F CB 1.382 40.341 39.000 -0.068 0.000 1.315 254 F HN 0.186 nan 8.300 nan 0.000 0.447 255 V N 2.662 122.627 119.914 0.085 0.000 2.427 255 V HA 0.657 4.776 4.120 -0.000 0.000 0.268 255 V C 0.582 176.792 176.094 0.194 0.000 1.046 255 V CA 0.424 62.734 62.300 0.017 0.000 0.970 255 V CB 0.322 32.181 31.823 0.060 0.000 1.001 255 V HN 1.120 nan 8.190 nan 0.000 0.476 256 G N 3.762 112.595 108.800 0.055 0.000 2.735 256 G HA2 0.502 4.462 3.960 -0.000 0.000 0.301 256 G HA3 0.502 4.462 3.960 -0.000 0.000 0.301 256 G C -0.293 174.738 174.900 0.219 0.000 1.279 256 G CA -1.054 44.159 45.100 0.189 0.000 1.019 256 G HN 0.789 nan 8.290 nan 0.000 0.497 257 N N -0.319 118.463 118.700 0.136 0.000 2.237 257 N HA -0.003 4.737 4.740 -0.000 0.000 0.222 257 N C 0.729 176.300 175.510 0.102 0.000 1.311 257 N CA 0.413 53.486 53.050 0.039 0.000 0.880 257 N CB 0.518 38.981 38.487 -0.040 0.000 1.106 257 N HN 0.519 nan 8.380 nan 0.000 0.435 258 D N -2.471 117.990 120.400 0.102 0.000 2.317 258 D HA -0.029 4.610 4.640 -0.000 0.000 0.211 258 D C -0.232 176.095 176.300 0.045 0.000 0.966 258 D CA 0.583 54.636 54.000 0.087 0.000 0.876 258 D CB -0.303 40.559 40.800 0.103 0.000 0.927 258 D HN 0.617 nan 8.370 nan 0.000 0.519 259 S N -2.964 112.756 115.700 0.033 0.000 2.595 259 S HA 0.590 5.060 4.470 -0.000 0.000 0.270 259 S C 0.226 174.838 174.600 0.020 0.000 1.145 259 S CA -0.432 57.782 58.200 0.024 0.000 0.825 259 S CB 1.562 64.775 63.200 0.023 0.000 1.107 259 S HN 0.960 nan 8.310 nan 0.000 0.461 260 G N 1.441 110.253 108.800 0.019 0.000 2.508 260 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 260 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 260 G C -0.964 173.950 174.900 0.024 0.000 1.287 260 G CA -0.502 44.609 45.100 0.018 0.000 0.916 260 G HN 0.958 nan 8.290 nan 0.000 0.574 261 R N -0.138 120.375 120.500 0.023 0.000 2.316 261 R HA 0.390 4.729 4.340 -0.000 0.000 0.314 261 R C 0.422 176.752 176.300 0.049 0.000 1.069 261 R CA -0.372 55.747 56.100 0.031 0.000 0.959 261 R CB 0.963 31.274 30.300 0.020 0.000 0.987 261 R HN 0.447 nan 8.270 nan 0.000 0.446 262 V N 4.952 124.910 119.914 0.073 0.000 2.506 262 V HA -0.104 4.016 4.120 -0.000 0.000 0.296 262 V C 0.515 176.695 176.094 0.144 0.000 1.004 262 V CA 1.012 63.376 62.300 0.107 0.000 1.150 262 V CB -0.329 31.574 31.823 0.132 0.000 0.911 262 V HN 0.680 nan 8.190 nan 0.000 0.476 263 K N 6.811 127.296 120.400 0.142 0.000 2.464 263 K HA 0.471 4.791 4.320 -0.000 0.000 0.253 263 K C -2.764 173.960 176.600 0.207 0.000 0.933 263 K CA -1.894 54.474 56.287 0.136 0.000 0.801 263 K CB 2.783 35.316 32.500 0.055 0.000 1.271 263 K HN 0.302 nan 8.250 nan 0.000 0.430 264 P HA -0.088 nan 4.420 nan 0.000 0.268 264 P C -0.584 176.837 177.300 0.201 0.000 1.204 264 P CA 0.127 63.404 63.100 0.295 0.000 0.768 264 P CB 0.439 32.186 31.700 0.078 0.000 0.842 265 H N 2.165 121.341 119.070 0.177 0.000 2.998 265 H HA -0.012 4.543 4.556 -0.001 0.000 0.353 265 H C 1.625 176.985 175.328 0.054 0.000 1.099 265 H CA 1.556 57.699 56.048 0.158 0.000 1.393 265 H CB 0.604 30.526 29.762 0.266 0.000 1.343 265 H HN 0.599 nan 8.280 nan 0.000 0.609 266 G N 2.734 111.622 108.800 0.146 0.000 2.744 266 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.211 266 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.211 266 G C 0.820 175.515 174.900 -0.341 0.000 1.146 266 G CA -0.108 44.884 45.100 -0.179 0.000 0.787 266 G HN 0.508 nan 8.290 nan 0.000 0.534 267 F N -0.998 119.066 119.950 0.190 0.000 2.704 267 F HA 0.463 4.990 4.527 -0.001 0.000 0.304 267 F C -0.148 175.295 175.800 -0.596 0.000 1.094 267 F CA -0.687 57.151 58.000 -0.269 0.000 1.275 267 F CB 0.518 39.263 39.000 -0.425 0.000 1.073 267 F HN -0.109 nan 8.300 nan 0.000 0.586 268 Y N 0.292 120.609 120.300 0.029 0.000 2.499 268 Y HA 0.600 5.150 4.550 -0.000 0.000 0.347 268 Y C -0.199 175.692 175.900 -0.014 0.000 0.987 268 Y CA -1.589 56.456 58.100 -0.091 0.000 1.044 268 Y CB 1.341 39.643 38.460 -0.263 0.000 1.245 268 Y HN -0.227 nan 8.280 nan 0.000 0.461 269 Q N 1.360 121.249 119.800 0.148 0.000 2.356 269 Q HA 0.712 5.052 4.340 -0.000 0.000 0.270 269 Q C -0.779 175.265 176.000 0.072 0.000 1.058 269 Q CA -0.992 54.867 55.803 0.093 0.000 0.802 269 Q CB 2.836 31.602 28.738 0.046 0.000 1.303 269 Q HN 0.866 nan 8.270 nan 0.000 0.444 270 A N 1.251 124.110 122.820 0.066 0.000 2.366 270 A HA 0.559 4.878 4.320 -0.000 0.000 0.249 270 A C 0.199 177.797 177.584 0.023 0.000 1.084 270 A CA -0.166 51.888 52.037 0.027 0.000 0.794 270 A CB 0.126 19.143 19.000 0.030 0.000 1.034 270 A HN 0.893 nan 8.150 nan 0.000 0.491 271 C N 0.741 120.047 119.300 0.009 0.000 3.086 271 C HA 0.824 5.283 4.460 -0.000 0.000 0.311 271 C C -0.271 174.724 174.990 0.008 0.000 1.260 271 C CA -1.130 57.897 59.018 0.014 0.000 1.426 271 C CB 0.921 28.675 27.740 0.024 0.000 1.826 271 C HN 1.226 nan 8.230 nan 0.000 0.474 272 R N 1.623 122.129 120.500 0.009 0.000 2.490 272 R HA 0.751 5.091 4.340 -0.000 0.000 0.278 272 R C -1.239 175.067 176.300 0.009 0.000 1.069 272 R CA -0.421 55.681 56.100 0.003 0.000 1.080 272 R CB 0.656 30.957 30.300 0.001 0.000 1.030 272 R HN 0.608 nan 8.270 nan 0.000 0.491 273 V N 2.785 122.701 119.914 0.003 0.000 2.349 273 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 273 V C 0.171 176.264 176.094 -0.001 0.000 1.014 273 V CA -0.731 61.576 62.300 0.013 0.000 0.826 273 V CB 1.382 33.220 31.823 0.026 0.000 1.009 273 V HN 1.036 nan 8.190 nan 0.000 0.431 274 T N 1.641 116.198 114.554 0.005 0.000 2.913 274 T HA 0.820 5.170 4.350 -0.000 0.000 0.287 274 T C 0.168 174.869 174.700 0.003 0.000 1.008 274 T CA -0.064 62.035 62.100 -0.002 0.000 1.067 274 T CB 1.763 70.632 68.868 0.002 0.000 0.996 274 T HN 1.186 nan 8.240 nan 0.000 0.513 275 G N 1.138 109.935 108.800 -0.005 0.000 2.655 275 G HA2 0.429 4.389 3.960 -0.000 0.000 0.296 275 G HA3 0.429 4.389 3.960 -0.000 0.000 0.296 275 G C -0.381 174.517 174.900 -0.004 0.000 1.485 275 G CA -1.132 43.970 45.100 0.002 0.000 0.869 275 G HN 0.493 nan 8.290 nan 0.000 0.540 276 R N 0.920 121.422 120.500 0.003 0.000 2.389 276 R HA 0.105 4.445 4.340 -0.000 0.000 0.210 276 R C 1.425 177.724 176.300 -0.001 0.000 1.157 276 R CA 0.896 56.997 56.100 0.001 0.000 1.169 276 R CB -0.128 30.176 30.300 0.006 0.000 1.004 276 R HN 0.604 nan 8.270 nan 0.000 0.482 277 N N -3.225 115.471 118.700 -0.008 0.000 1.850 277 N HA -0.068 4.672 4.740 -0.000 0.000 0.230 277 N C -0.285 175.198 175.510 -0.046 0.000 1.419 277 N CA 0.093 53.136 53.050 -0.012 0.000 0.762 277 N CB 0.114 38.607 38.487 0.010 0.000 1.047 277 N HN 0.056 nan 8.380 nan 0.000 0.503 278 T N 0.051 114.568 114.554 -0.060 0.000 2.904 278 T HA 0.380 4.729 4.350 -0.000 0.000 0.290 278 T C 0.225 174.866 174.700 -0.098 0.000 1.018 278 T CA 0.007 62.038 62.100 -0.116 0.000 1.075 278 T CB 1.062 69.869 68.868 -0.101 0.000 0.986 278 T HN 0.047 nan 8.240 nan 0.000 0.523 279 T N 5.348 119.824 114.554 -0.129 0.000 2.916 279 T HA 0.294 4.644 4.350 -0.000 0.000 0.303 279 T C -1.880 172.782 174.700 -0.063 0.000 1.025 279 T CA -0.597 61.450 62.100 -0.089 0.000 1.142 279 T CB 0.255 69.064 68.868 -0.098 0.000 0.947 279 T HN 0.632 nan 8.240 nan 0.000 0.544 280 P HA 0.392 nan 4.420 nan 0.000 0.274 280 P C -0.656 176.630 177.300 -0.024 0.000 1.231 280 P CA -0.459 62.623 63.100 -0.029 0.000 0.790 280 P CB 0.378 32.066 31.700 -0.021 0.000 0.951 281 C N -0.652 118.638 119.300 -0.017 0.000 3.292 281 C HA 0.602 5.062 4.460 -0.000 0.000 0.338 281 C C -0.876 174.111 174.990 -0.006 0.000 1.323 281 C CA -1.052 57.960 59.018 -0.011 0.000 1.232 281 C CB 1.084 28.817 27.740 -0.010 0.000 1.517 281 C HN 0.510 nan 8.230 nan 0.000 0.470 282 K N 0.264 120.662 120.400 -0.002 0.000 2.123 282 K HA 0.636 4.955 4.320 -0.000 0.000 0.248 282 K C -0.699 175.902 176.600 0.001 0.000 0.969 282 K CA -0.204 56.082 56.287 -0.001 0.000 0.882 282 K CB 1.528 34.027 32.500 -0.002 0.000 1.080 282 K HN 0.787 nan 8.250 nan 0.000 0.441 283 E N 2.203 122.404 120.200 0.000 0.000 2.255 283 E HA 0.179 4.529 4.350 -0.000 0.000 0.245 283 E C -1.584 175.014 176.600 -0.002 0.000 0.909 283 E CA -0.439 55.962 56.400 0.002 0.000 0.747 283 E CB 1.508 31.209 29.700 0.003 0.000 1.215 283 E HN 0.237 nan 8.360 nan 0.000 0.424 284 V N 3.160 123.071 119.914 -0.004 0.000 2.834 284 V HA 0.369 4.489 4.120 -0.000 0.000 0.313 284 V C -0.757 175.324 176.094 -0.021 0.000 1.060 284 V CA -0.498 61.795 62.300 -0.013 0.000 0.989 284 V CB 1.954 33.769 31.823 -0.015 0.000 1.041 284 V HN 0.676 nan 8.190 nan 0.000 0.459 285 D N 4.240 124.623 120.400 -0.028 0.000 2.308 285 D HA 0.421 5.061 4.640 -0.000 0.000 0.242 285 D C -0.991 175.276 176.300 -0.055 0.000 1.059 285 D CA -0.182 53.794 54.000 -0.039 0.000 0.830 285 D CB 1.340 42.121 40.800 -0.032 0.000 1.161 285 D HN 0.480 nan 8.370 nan 0.000 0.494 286 I N 2.582 123.103 120.570 -0.083 0.000 2.466 286 I HA 0.135 4.304 4.170 -0.000 0.000 0.289 286 I C 0.527 176.577 176.117 -0.113 0.000 1.026 286 I CA -0.648 60.592 61.300 -0.100 0.000 1.078 286 I CB 1.698 39.617 38.000 -0.135 0.000 1.249 286 I HN 0.466 nan 8.210 nan 0.000 0.429 287 E N 4.038 124.187 120.200 -0.086 0.000 2.494 287 E HA -0.289 4.061 4.350 -0.000 0.000 0.249 287 E C 1.126 177.679 176.600 -0.079 0.000 1.184 287 E CA 0.773 57.125 56.400 -0.081 0.000 0.727 287 E CB -0.983 28.660 29.700 -0.097 0.000 1.281 287 E HN 1.209 nan 8.360 nan 0.000 0.405 288 G N -0.591 108.168 108.800 -0.068 0.000 2.205 288 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 288 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 288 G C 0.350 175.213 174.900 -0.061 0.000 0.980 288 G CA 0.915 45.980 45.100 -0.059 0.000 0.632 288 G HN 0.821 nan 8.290 nan 0.000 0.533 289 T N -0.726 113.777 114.554 -0.085 0.000 2.902 289 T HA 0.633 4.982 4.350 -0.000 0.000 0.283 289 T C 0.197 174.856 174.700 -0.068 0.000 1.009 289 T CA 0.567 62.621 62.100 -0.076 0.000 1.051 289 T CB 1.884 70.682 68.868 -0.117 0.000 0.999 289 T HN 0.295 nan 8.240 nan 0.000 0.474 290 T N 3.243 117.784 114.554 -0.022 0.000 2.832 290 T HA 0.504 4.854 4.350 -0.000 0.000 0.296 290 T C -0.303 174.408 174.700 0.019 0.000 0.968 290 T CA -0.420 61.677 62.100 -0.005 0.000 1.107 290 T CB 0.627 69.503 68.868 0.013 0.000 0.916 290 T HN 0.604 nan 8.240 nan 0.000 0.517 291 V N 4.665 124.584 119.914 0.008 0.000 2.604 291 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 291 V C -0.428 175.690 176.094 0.040 0.000 1.043 291 V CA -0.918 61.412 62.300 0.049 0.000 0.888 291 V CB 1.862 33.688 31.823 0.006 0.000 0.995 291 V HN 0.684 nan 8.190 nan 0.000 0.429 292 I N 3.674 124.276 120.570 0.053 0.000 2.321 292 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 292 I C 0.367 176.506 176.117 0.036 0.000 0.998 292 I CA -0.035 61.283 61.300 0.030 0.000 1.227 292 I CB 1.336 39.346 38.000 0.018 0.000 1.368 292 I HN 0.608 nan 8.210 nan 0.000 0.466 293 E N 5.366 125.579 120.200 0.023 0.000 2.109 293 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 293 E C -0.900 175.708 176.600 0.015 0.000 0.954 293 E CA -0.406 56.007 56.400 0.021 0.000 0.779 293 E CB 2.318 32.024 29.700 0.011 0.000 1.093 293 E HN 0.357 nan 8.360 nan 0.000 0.401 294 V N 2.200 122.126 119.914 0.020 0.000 3.096 294 V HA 0.768 4.887 4.120 -0.000 0.000 0.319 294 V C -0.228 175.867 176.094 0.002 0.000 1.103 294 V CA -0.487 61.818 62.300 0.008 0.000 1.016 294 V CB 2.063 33.895 31.823 0.014 0.000 1.090 294 V HN 0.704 nan 8.190 nan 0.000 0.449 295 G N 3.284 112.079 108.800 -0.008 0.000 2.415 295 G HA2 0.549 4.509 3.960 -0.000 0.000 0.317 295 G HA3 0.549 4.509 3.960 -0.000 0.000 0.317 295 G C -1.213 173.677 174.900 -0.017 0.000 1.152 295 G CA -0.395 44.699 45.100 -0.011 0.000 0.956 295 G HN 0.566 nan 8.290 nan 0.000 0.458 296 L N 2.207 123.417 121.223 -0.022 0.000 2.326 296 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 296 L C -0.397 176.463 176.870 -0.017 0.000 1.092 296 L CA -0.142 54.681 54.840 -0.029 0.000 0.810 296 L CB 1.609 43.641 42.059 -0.045 0.000 1.153 296 L HN 0.548 nan 8.230 nan 0.000 0.439 297 D N 4.059 124.453 120.400 -0.011 0.000 2.661 297 D HA 0.481 5.121 4.640 -0.000 0.000 0.228 297 D C -2.151 174.154 176.300 0.009 0.000 1.183 297 D CA -1.150 52.852 54.000 0.003 0.000 0.844 297 D CB 2.602 43.402 40.800 0.000 0.000 1.555 297 D HN 0.255 nan 8.370 nan 0.000 0.453 298 P HA -0.071 nan 4.420 nan 0.000 0.222 298 P C 0.957 178.262 177.300 0.009 0.000 1.153 298 P CA 0.657 63.769 63.100 0.020 0.000 0.798 298 P CB 0.075 31.792 31.700 0.027 0.000 0.796 299 S N -0.405 115.298 115.700 0.006 0.000 2.493 299 S HA -0.105 4.365 4.470 -0.000 0.000 0.243 299 S C 1.069 175.668 174.600 -0.001 0.000 0.991 299 S CA 1.035 59.236 58.200 0.002 0.000 0.957 299 S CB -1.156 62.045 63.200 0.000 0.000 0.756 299 S HN 0.130 nan 8.310 nan 0.000 0.521 300 N N 1.896 120.595 118.700 -0.002 0.000 2.451 300 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 300 N C -0.587 174.920 175.510 -0.006 0.000 1.410 300 N CA 0.152 53.198 53.050 -0.006 0.000 0.884 300 N CB 0.259 38.739 38.487 -0.010 0.000 1.332 300 N HN 0.629 nan 8.380 nan 0.000 0.498 301 N N 0.448 119.148 118.700 -0.001 0.000 2.727 301 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 301 N C -0.541 174.968 175.510 -0.001 0.000 1.048 301 N CA 0.610 53.660 53.050 0.001 0.000 0.714 301 N CB -1.287 37.199 38.487 -0.003 0.000 0.959 301 N HN 0.063 nan 8.380 nan 0.000 0.544 302 M N -3.127 116.474 119.600 0.001 0.000 2.302 302 M HA -0.181 4.299 4.480 -0.000 0.000 0.200 302 M C -0.665 175.618 176.300 -0.029 0.000 0.366 302 M CA 1.591 56.888 55.300 -0.005 0.000 0.440 302 M CB -3.126 29.482 32.600 0.013 0.000 1.475 302 M HN 0.598 nan 8.290 nan 0.000 0.905 303 T N 0.723 115.257 114.554 -0.032 0.000 2.909 303 T HA 0.878 5.228 4.350 -0.000 0.000 0.299 303 T C -0.615 174.055 174.700 -0.049 0.000 1.073 303 T CA -0.801 61.270 62.100 -0.048 0.000 0.999 303 T CB 2.919 71.764 68.868 -0.038 0.000 1.098 303 T HN 0.415 nan 8.240 nan 0.000 0.477 304 L N 1.764 122.946 121.223 -0.067 0.000 2.549 304 L HA 0.742 5.081 4.340 -0.000 0.000 0.259 304 L C -1.587 175.245 176.870 -0.064 0.000 0.934 304 L CA -0.715 54.089 54.840 -0.060 0.000 0.865 304 L CB 1.650 43.673 42.059 -0.060 0.000 1.352 304 L HN 0.845 nan 8.230 nan 0.000 0.410 305 A N 4.896 127.691 122.820 -0.041 0.000 2.621 305 A HA 0.516 4.836 4.320 -0.000 0.000 0.329 305 A C -0.073 177.479 177.584 -0.053 0.000 1.458 305 A CA -0.426 51.611 52.037 -0.001 0.000 1.052 305 A CB 0.061 19.103 19.000 0.070 0.000 1.142 305 A HN 0.517 nan 8.150 nan 0.000 0.523 306 V N 3.901 123.807 119.914 -0.013 0.000 2.442 306 V HA -0.035 4.085 4.120 -0.000 0.000 0.272 306 V C 0.714 176.740 176.094 -0.114 0.000 0.989 306 V CA 1.126 63.418 62.300 -0.014 0.000 1.123 306 V CB -0.504 31.407 31.823 0.146 0.000 1.008 306 V HN 0.933 nan 8.190 nan 0.000 0.469 307 D N 3.176 123.328 120.400 -0.413 0.000 2.479 307 D HA 0.022 4.661 4.640 -0.000 0.000 0.218 307 D C 1.076 177.129 176.300 -0.412 0.000 1.177 307 D CA 0.185 53.616 54.000 -0.949 0.000 0.830 307 D CB 0.056 39.729 40.800 -1.879 0.000 1.014 307 D HN 0.660 nan 8.370 nan 0.000 0.503 308 C N -0.478 118.706 119.300 -0.193 0.000 2.994 308 C HA 0.666 5.126 4.460 -0.000 0.000 0.284 308 C C 0.049 175.014 174.990 -0.042 0.000 1.404 308 C CA -0.689 58.270 59.018 -0.099 0.000 1.775 308 C CB -0.980 26.710 27.740 -0.083 0.000 2.458 308 C HN -0.024 nan 8.230 nan 0.000 0.593 309 V N 1.877 121.773 119.914 -0.030 0.000 2.448 309 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 309 V C 0.710 176.773 176.094 -0.051 0.000 1.025 309 V CA 0.428 62.709 62.300 -0.032 0.000 0.859 309 V CB 1.339 33.136 31.823 -0.043 0.000 0.988 309 V HN 0.628 nan 8.190 nan 0.000 0.431 310 G N 3.985 112.765 108.800 -0.033 0.000 2.644 310 G HA2 0.823 4.783 3.960 -0.000 0.000 0.307 310 G HA3 0.823 4.783 3.960 -0.000 0.000 0.307 310 G C -1.093 173.786 174.900 -0.036 0.000 1.250 310 G CA -0.751 44.337 45.100 -0.021 0.000 0.996 310 G HN 0.576 nan 8.290 nan 0.000 0.489 311 I N 0.438 121.014 120.570 0.009 0.000 2.406 311 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 311 I C -0.973 175.178 176.117 0.056 0.000 0.999 311 I CA -0.697 60.600 61.300 -0.004 0.000 1.124 311 I CB 2.004 39.952 38.000 -0.086 0.000 1.289 311 I HN 0.233 nan 8.210 nan 0.000 0.441 312 L N 7.047 128.306 121.223 0.061 0.000 2.282 312 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 312 L C -0.208 176.706 176.870 0.072 0.000 1.033 312 L CA -0.319 54.551 54.840 0.049 0.000 0.807 312 L CB 1.043 43.120 42.059 0.029 0.000 1.209 312 L HN 0.421 nan 8.230 nan 0.000 0.423 313 K N 4.207 124.565 120.400 -0.070 0.000 2.234 313 K HA 0.486 4.806 4.320 -0.000 0.000 0.282 313 K C -1.138 175.251 176.600 -0.353 0.000 1.039 313 K CA -0.143 55.995 56.287 -0.248 0.000 0.928 313 K CB 0.662 32.722 32.500 -0.732 0.000 1.039 313 K HN 0.586 nan 8.250 nan 0.000 0.470 314 L N 4.303 125.373 121.223 -0.255 0.000 2.325 314 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 314 L C 0.274 177.097 176.870 -0.078 0.000 1.054 314 L CA -0.136 54.626 54.840 -0.132 0.000 0.804 314 L CB 1.251 43.259 42.059 -0.085 0.000 1.200 314 L HN 0.660 nan 8.230 nan 0.000 0.436 315 R N 2.363 122.872 120.500 0.016 0.000 2.442 315 R HA 0.076 4.416 4.340 -0.000 0.000 0.291 315 R C 0.900 177.269 176.300 0.114 0.000 1.069 315 R CA -0.447 55.715 56.100 0.104 0.000 1.022 315 R CB 0.446 30.824 30.300 0.130 0.000 0.976 315 R HN 0.587 nan 8.270 nan 0.000 0.443 316 N N 2.717 121.507 118.700 0.150 0.000 2.005 316 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 316 N C 1.732 177.327 175.510 0.141 0.000 1.054 316 N CA 2.126 55.300 53.050 0.206 0.000 0.864 316 N CB -0.636 37.928 38.487 0.129 0.000 1.063 316 N HN 0.707 nan 8.380 nan 0.000 0.428 317 A N 1.281 124.158 122.820 0.095 0.000 1.985 317 A HA -0.250 4.070 4.320 -0.000 0.000 0.223 317 A C 1.838 179.452 177.584 0.050 0.000 1.189 317 A CA 2.303 54.378 52.037 0.064 0.000 0.658 317 A CB -0.683 18.348 19.000 0.051 0.000 0.820 317 A HN 0.293 nan 8.150 nan 0.000 0.464 318 D N -0.736 119.694 120.400 0.051 0.000 2.097 318 D HA -0.058 4.581 4.640 -0.000 0.000 0.197 318 D C 2.114 178.416 176.300 0.002 0.000 0.984 318 D CA 1.414 55.430 54.000 0.025 0.000 0.826 318 D CB -0.509 40.306 40.800 0.025 0.000 0.973 318 D HN 0.241 nan 8.370 nan 0.000 0.460 319 V N 1.196 121.110 119.914 -0.000 0.000 2.295 319 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 319 V C 2.447 178.510 176.094 -0.052 0.000 1.049 319 V CA 1.828 64.081 62.300 -0.079 0.000 1.024 319 V CB -0.553 31.145 31.823 -0.207 0.000 0.648 319 V HN 0.259 nan 8.190 nan 0.000 0.447 320 E N 1.141 121.354 120.200 0.021 0.000 2.095 320 E HA -0.308 4.042 4.350 -0.000 0.000 0.212 320 E C 1.653 178.255 176.600 0.003 0.000 1.044 320 E CA 2.006 58.426 56.400 0.033 0.000 0.857 320 E CB -0.316 29.419 29.700 0.059 0.000 0.764 320 E HN 0.574 nan 8.360 nan 0.000 0.462 321 A N 0.340 123.161 122.820 0.002 0.000 2.324 321 A HA 0.071 4.391 4.320 -0.000 0.000 0.240 321 A C 1.557 179.131 177.584 -0.017 0.000 1.347 321 A CA 0.376 52.411 52.037 -0.004 0.000 1.036 321 A CB -0.326 18.675 19.000 0.001 0.000 0.917 321 A HN 0.315 nan 8.150 nan 0.000 0.519 322 R N -1.025 119.457 120.500 -0.031 0.000 3.059 322 R HA 0.243 4.583 4.340 -0.000 0.000 0.161 322 R C -0.666 175.605 176.300 -0.049 0.000 0.758 322 R CA 0.063 56.139 56.100 -0.041 0.000 1.064 322 R CB 0.570 30.838 30.300 -0.054 0.000 1.538 322 R HN 0.318 nan 8.270 nan 0.000 0.574 323 I N 2.409 122.939 120.570 -0.068 0.000 2.442 323 I HA 0.294 4.464 4.170 -0.000 0.000 0.279 323 I C 1.103 177.191 176.117 -0.048 0.000 1.081 323 I CA -0.134 61.124 61.300 -0.071 0.000 1.197 323 I CB 0.456 38.385 38.000 -0.119 0.000 1.394 323 I HN 0.405 nan 8.210 nan 0.000 0.488 324 G N 5.506 114.291 108.800 -0.025 0.000 2.450 324 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.220 324 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.220 324 G C 1.362 176.263 174.900 0.002 0.000 1.130 324 G CA 0.359 45.456 45.100 -0.006 0.000 0.760 324 G HN 0.633 nan 8.290 nan 0.000 0.557 325 I N 1.180 121.745 120.570 -0.009 0.000 2.953 325 I HA -0.028 4.141 4.170 -0.000 0.000 0.271 325 I C 1.489 177.617 176.117 0.018 0.000 1.286 325 I CA 0.247 61.547 61.300 -0.000 0.000 1.449 325 I CB -0.209 37.783 38.000 -0.012 0.000 1.086 325 I HN 0.176 nan 8.210 nan 0.000 0.483 326 A N 0.683 123.516 122.820 0.021 0.000 2.267 326 A HA 0.685 5.005 4.320 -0.000 0.000 0.315 326 A C 0.368 178.057 177.584 0.174 0.000 1.297 326 A CA 0.264 52.359 52.037 0.097 0.000 0.865 326 A CB 0.625 19.596 19.000 -0.049 0.000 1.165 326 A HN 0.383 nan 8.150 nan 0.000 0.513 327 G N 0.297 109.207 108.800 0.184 0.000 2.528 327 G HA2 0.152 4.111 3.960 -0.000 0.000 0.078 327 G HA3 0.152 4.111 3.960 -0.000 0.000 0.078 327 G C 0.973 175.918 174.900 0.074 0.000 1.008 327 G CA 0.500 45.679 45.100 0.132 0.000 1.309 327 G HN 0.634 nan 8.290 nan 0.000 0.564 328 S N 1.028 116.756 115.700 0.046 0.000 2.481 328 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 328 S C 2.110 176.728 174.600 0.029 0.000 0.996 328 S CA 1.109 59.325 58.200 0.027 0.000 0.942 328 S CB -0.042 63.169 63.200 0.018 0.000 0.768 328 S HN 0.314 nan 8.310 nan 0.000 0.520 329 K N 1.569 121.994 120.400 0.042 0.000 2.155 329 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 329 K C 0.585 177.216 176.600 0.051 0.000 1.052 329 K CA 0.815 57.125 56.287 0.039 0.000 0.948 329 K CB -0.068 32.455 32.500 0.039 0.000 0.728 329 K HN 0.616 nan 8.250 nan 0.000 0.448 330 K N -0.537 119.911 120.400 0.081 0.000 2.474 330 K HA 0.170 4.490 4.320 -0.000 0.000 0.313 330 K C -1.722 174.958 176.600 0.133 0.000 1.204 330 K CA -0.308 56.033 56.287 0.090 0.000 1.122 330 K CB 0.436 32.991 32.500 0.093 0.000 1.407 330 K HN -0.266 nan 8.250 nan 0.000 0.450 331 K N 2.424 122.795 120.400 -0.049 0.000 2.425 331 K HA 0.290 4.609 4.320 -0.000 0.000 0.259 331 K C -1.139 175.287 176.600 -0.289 0.000 0.978 331 K CA -0.735 55.316 56.287 -0.394 0.000 0.883 331 K CB 2.021 34.329 32.500 -0.320 0.000 1.110 331 K HN 0.547 nan 8.250 nan 0.000 0.436 332 S N 1.193 116.717 115.700 -0.293 0.000 2.475 332 S HA 0.270 4.739 4.470 -0.000 0.000 0.298 332 S C 0.618 175.293 174.600 0.125 0.000 1.119 332 S CA -0.557 57.665 58.200 0.036 0.000 1.085 332 S CB 0.928 64.250 63.200 0.203 0.000 1.028 332 S HN 0.652 nan 8.310 nan 0.000 0.489 333 T N 1.749 116.406 114.554 0.172 0.000 3.132 333 T HA 0.417 4.767 4.350 -0.000 0.000 0.274 333 T C 0.325 175.168 174.700 0.238 0.000 1.011 333 T CA -0.427 61.822 62.100 0.250 0.000 0.899 333 T CB -0.070 68.868 68.868 0.116 0.000 1.089 333 T HN 0.504 nan 8.240 nan 0.000 0.543 334 R N 0.680 121.348 120.500 0.280 0.000 2.711 334 R HA 0.865 5.205 4.340 -0.000 0.000 0.284 334 R C -1.099 175.357 176.300 0.261 0.000 0.968 334 R CA -0.697 55.500 56.100 0.161 0.000 0.924 334 R CB 2.218 32.588 30.300 0.116 0.000 1.162 334 R HN 0.338 nan 8.270 nan 0.000 0.465 335 A N 2.211 125.085 122.820 0.090 0.000 2.609 335 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 335 A C -1.166 176.426 177.584 0.014 0.000 1.096 335 A CA -0.860 51.267 52.037 0.151 0.000 0.684 335 A CB 1.781 20.788 19.000 0.012 0.000 1.282 335 A HN 0.669 nan 8.150 nan 0.000 0.412 336 R N 0.209 120.712 120.500 0.004 0.000 2.637 336 R HA 0.575 4.915 4.340 -0.000 0.000 0.291 336 R C -1.130 175.054 176.300 -0.194 0.000 0.963 336 R CA -0.730 55.323 56.100 -0.078 0.000 0.901 336 R CB 1.830 32.094 30.300 -0.059 0.000 1.160 336 R HN 0.627 nan 8.270 nan 0.000 0.457 337 L N 3.115 124.182 121.223 -0.261 0.000 2.369 337 L HA 0.207 4.546 4.340 -0.000 0.000 0.279 337 L C -0.450 176.010 176.870 -0.683 0.000 1.108 337 L CA -0.431 54.114 54.840 -0.491 0.000 0.852 337 L CB 1.057 42.807 42.059 -0.514 0.000 1.169 337 L HN 0.302 nan 8.230 nan 0.000 0.452 338 V N 5.040 124.438 119.914 -0.860 0.000 2.333 338 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 338 V C -0.073 175.530 176.094 -0.819 0.000 1.028 338 V CA -0.361 61.410 62.300 -0.881 0.000 0.851 338 V CB 0.796 31.780 31.823 -1.397 0.000 1.000 338 V HN 0.338 nan 8.190 nan 0.000 0.456 339 F N 4.738 124.548 119.950 -0.234 0.000 2.425 339 F HA 0.841 5.368 4.527 -0.000 0.000 0.331 339 F C 0.513 176.263 175.800 -0.083 0.000 1.085 339 F CA -0.658 57.265 58.000 -0.128 0.000 1.028 339 F CB 1.545 40.492 39.000 -0.089 0.000 1.177 339 F HN 0.543 nan 8.300 nan 0.000 0.487 340 R N 0.661 121.250 120.500 0.148 0.000 2.644 340 R HA 0.673 5.013 4.340 -0.000 0.000 0.257 340 R C -2.425 173.883 176.300 0.013 0.000 1.082 340 R CA -1.015 55.116 56.100 0.050 0.000 0.927 340 R CB 1.054 31.357 30.300 0.005 0.000 1.258 340 R HN 0.547 nan 8.270 nan 0.000 0.459 341 V N 0.223 120.118 119.914 -0.032 0.000 2.581 341 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 341 V C -0.641 175.406 176.094 -0.079 0.000 1.041 341 V CA -0.900 61.366 62.300 -0.057 0.000 0.907 341 V CB 2.004 33.777 31.823 -0.085 0.000 0.994 341 V HN 0.838 nan 8.190 nan 0.000 0.442 342 N N 4.163 122.820 118.700 -0.072 0.000 2.976 342 N HA 0.473 5.213 4.740 -0.000 0.000 0.255 342 N C -0.498 174.983 175.510 -0.048 0.000 1.312 342 N CA -0.152 52.860 53.050 -0.064 0.000 0.897 342 N CB 1.115 39.568 38.487 -0.057 0.000 1.184 342 N HN 0.743 nan 8.380 nan 0.000 0.497 343 I N 0.683 121.223 120.570 -0.050 0.000 2.638 343 I HA 0.240 4.409 4.170 -0.000 0.000 0.286 343 I C 0.774 176.899 176.117 0.014 0.000 1.088 343 I CA -0.216 61.068 61.300 -0.027 0.000 1.397 343 I CB 0.918 38.901 38.000 -0.029 0.000 1.414 343 I HN 0.139 nan 8.210 nan 0.000 0.566 344 M N 5.878 125.498 119.600 0.033 0.000 2.149 344 M HA 0.395 4.875 4.480 -0.000 0.000 0.342 344 M C -0.199 176.130 176.300 0.048 0.000 1.068 344 M CA -0.425 54.896 55.300 0.034 0.000 0.991 344 M CB 0.736 33.352 32.600 0.027 0.000 1.596 344 M HN 0.553 nan 8.290 nan 0.000 0.439 345 R N 2.691 123.216 120.500 0.042 0.000 2.840 345 R HA 0.199 4.538 4.340 -0.000 0.000 0.282 345 R C 1.023 177.341 176.300 0.030 0.000 1.133 345 R CA -0.762 55.362 56.100 0.041 0.000 1.208 345 R CB 0.211 30.532 30.300 0.036 0.000 1.160 345 R HN 0.635 nan 8.270 nan 0.000 0.576 346 K N 1.192 121.607 120.400 0.024 0.000 2.077 346 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 346 K C 0.877 177.486 176.600 0.015 0.000 1.051 346 K CA 1.806 58.102 56.287 0.016 0.000 0.929 346 K CB -0.594 31.913 32.500 0.011 0.000 0.715 346 K HN 0.705 nan 8.250 nan 0.000 0.451 347 D N -1.300 119.109 120.400 0.016 0.000 2.430 347 D HA 0.048 4.687 4.640 -0.000 0.000 0.285 347 D C 1.490 177.799 176.300 0.016 0.000 1.210 347 D CA 0.069 54.078 54.000 0.014 0.000 1.080 347 D CB -0.503 40.304 40.800 0.013 0.000 1.134 347 D HN 0.063 nan 8.370 nan 0.000 0.562 348 G N -0.854 107.955 108.800 0.014 0.000 2.848 348 G HA2 0.006 3.966 3.960 -0.000 0.000 0.208 348 G HA3 0.006 3.966 3.960 -0.000 0.000 0.208 348 G C 0.769 175.679 174.900 0.018 0.000 1.152 348 G CA 0.530 45.639 45.100 0.015 0.000 0.789 348 G HN 0.587 nan 8.290 nan 0.000 0.531 349 S N 0.209 115.921 115.700 0.021 0.000 2.589 349 S HA 0.458 4.927 4.470 -0.000 0.000 0.265 349 S C 0.104 174.721 174.600 0.028 0.000 1.342 349 S CA 0.400 58.615 58.200 0.025 0.000 1.005 349 S CB 1.217 64.433 63.200 0.027 0.000 0.909 349 S HN 0.503 nan 8.310 nan 0.000 0.555 350 T N -0.015 114.559 114.554 0.033 0.000 3.031 350 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 350 T C -0.797 173.928 174.700 0.041 0.000 0.985 350 T CA -0.852 61.266 62.100 0.030 0.000 1.008 350 T CB 0.946 69.826 68.868 0.021 0.000 1.005 350 T HN 0.711 nan 8.240 nan 0.000 0.444 351 L N 3.220 124.465 121.223 0.037 0.000 2.331 351 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 351 L C -0.206 176.679 176.870 0.025 0.000 1.106 351 L CA 0.457 55.325 54.840 0.046 0.000 0.824 351 L CB 1.103 43.189 42.059 0.045 0.000 1.142 351 L HN 0.874 nan 8.230 nan 0.000 0.443 352 T N 6.860 121.443 114.554 0.049 0.000 2.977 352 T HA 0.451 4.801 4.350 -0.000 0.000 0.346 352 T C -0.191 174.500 174.700 -0.014 0.000 1.140 352 T CA -0.303 61.769 62.100 -0.047 0.000 1.040 352 T CB 0.059 68.799 68.868 -0.213 0.000 1.046 352 T HN 0.427 nan 8.240 nan 0.000 0.494 353 L N 3.396 124.604 121.223 -0.026 0.000 2.292 353 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 353 L C 0.241 177.110 176.870 -0.002 0.000 1.065 353 L CA -0.557 54.291 54.840 0.015 0.000 0.806 353 L CB 1.219 43.282 42.059 0.007 0.000 1.175 353 L HN 0.511 nan 8.230 nan 0.000 0.431 354 Q N 2.110 121.942 119.800 0.053 0.000 2.331 354 Q HA 0.477 4.817 4.340 -0.000 0.000 0.272 354 Q C -1.301 174.750 176.000 0.085 0.000 1.062 354 Q CA -0.488 55.352 55.803 0.062 0.000 0.806 354 Q CB 2.755 31.538 28.738 0.075 0.000 1.312 354 Q HN 0.555 nan 8.270 nan 0.000 0.431 355 T N 4.599 119.208 114.554 0.091 0.000 3.031 355 T HA 0.559 4.909 4.350 -0.000 0.000 0.305 355 T C -2.892 171.877 174.700 0.115 0.000 0.985 355 T CA -1.486 60.671 62.100 0.094 0.000 1.008 355 T CB 1.439 70.356 68.868 0.081 0.000 1.005 355 T HN 0.440 nan 8.240 nan 0.000 0.444 356 P HA 0.373 nan 4.420 nan 0.000 0.290 356 P C -0.116 177.213 177.300 0.048 0.000 1.275 356 P CA -0.414 62.686 63.100 0.000 0.000 0.841 356 P CB 1.412 33.094 31.700 -0.030 0.000 1.042 357 S N 1.684 117.407 115.700 0.039 0.000 2.652 357 S HA 0.331 4.800 4.470 -0.000 0.000 0.267 357 S C 0.479 175.094 174.600 0.025 0.000 1.201 357 S CA -0.437 57.804 58.200 0.068 0.000 0.996 357 S CB -0.342 62.916 63.200 0.096 0.000 1.054 357 S HN 0.431 nan 8.310 nan 0.000 0.561 358 S N 2.587 118.303 115.700 0.027 0.000 2.584 358 S HA 0.369 4.839 4.470 -0.000 0.000 0.270 358 S C -2.345 172.257 174.600 0.005 0.000 1.346 358 S CA -0.619 57.591 58.200 0.015 0.000 1.018 358 S CB -0.116 63.093 63.200 0.016 0.000 0.899 358 S HN 0.589 nan 8.310 nan 0.000 0.542 359 P HA 0.337 nan 4.420 nan 0.000 0.272 359 P C -0.906 176.391 177.300 -0.005 0.000 1.223 359 P CA -0.135 62.968 63.100 0.005 0.000 0.784 359 P CB 0.350 32.062 31.700 0.020 0.000 0.923 360 I N 1.716 122.274 120.570 -0.021 0.000 2.465 360 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 360 I C -0.030 176.062 176.117 -0.042 0.000 1.014 360 I CA -0.957 60.323 61.300 -0.033 0.000 1.093 360 I CB 1.667 39.630 38.000 -0.063 0.000 1.267 360 I HN 0.158 nan 8.210 nan 0.000 0.431 361 L N 5.845 127.054 121.223 -0.023 0.000 2.313 361 L HA 0.213 4.553 4.340 -0.000 0.000 0.282 361 L C 0.277 177.117 176.870 -0.051 0.000 1.092 361 L CA -0.105 54.723 54.840 -0.020 0.000 0.831 361 L CB 0.929 42.986 42.059 -0.003 0.000 1.159 361 L HN 0.876 nan 8.230 nan 0.000 0.442 362 C N 2.542 121.781 119.300 -0.103 0.000 2.559 362 C HA 0.137 4.597 4.460 -0.000 0.000 0.300 362 C C 1.322 176.289 174.990 -0.039 0.000 1.288 362 C CA -0.176 58.745 59.018 -0.161 0.000 1.699 362 C CB -1.470 25.920 27.740 -0.582 0.000 1.819 362 C HN 0.871 nan 8.230 nan 0.000 0.600 363 T N -1.990 112.566 114.554 0.004 0.000 2.923 363 T HA 0.321 4.670 4.350 -0.000 0.000 0.281 363 T C -0.368 174.333 174.700 0.003 0.000 0.995 363 T CA -0.432 61.689 62.100 0.035 0.000 0.985 363 T CB 0.985 69.881 68.868 0.045 0.000 1.114 363 T HN 0.398 nan 8.240 nan 0.000 0.548 364 Q N 1.232 121.039 119.800 0.012 0.000 2.286 364 Q HA 0.263 4.603 4.340 -0.000 0.000 0.267 364 Q C -2.247 173.744 176.000 -0.016 0.000 1.028 364 Q CA -1.476 54.321 55.803 -0.011 0.000 0.901 364 Q CB -0.110 28.627 28.738 -0.003 0.000 1.183 364 Q HN 0.399 nan 8.270 nan 0.000 0.392 365 P HA -0.061 nan 4.420 nan 0.000 0.267 365 P C -0.250 177.040 177.300 -0.016 0.000 1.201 365 P CA 0.307 63.395 63.100 -0.020 0.000 0.775 365 P CB 0.653 32.338 31.700 -0.026 0.000 0.854 366 A N 2.531 125.344 122.820 -0.011 0.000 1.940 366 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 366 A C 1.119 178.697 177.584 -0.010 0.000 1.176 366 A CA 1.393 53.425 52.037 -0.008 0.000 0.631 366 A CB -1.489 17.511 19.000 0.000 0.000 0.814 366 A HN 0.888 nan 8.150 nan 0.000 0.446 367 G N -1.128 107.668 108.800 -0.008 0.000 3.172 367 G HA2 0.189 4.149 3.960 -0.000 0.000 0.686 367 G HA3 0.189 4.149 3.960 -0.000 0.000 0.686 367 G C -0.095 174.807 174.900 0.003 0.000 1.009 367 G CA -0.142 44.953 45.100 -0.008 0.000 0.787 367 G HN 1.838 nan 8.290 nan 0.000 0.559 368 V N 1.505 121.427 119.914 0.013 0.000 2.928 368 V HA 0.556 4.675 4.120 -0.000 0.000 0.307 368 V C -0.782 175.336 176.094 0.039 0.000 1.105 368 V CA -0.495 61.825 62.300 0.034 0.000 1.223 368 V CB 0.656 32.508 31.823 0.048 0.000 0.930 368 V HN 0.896 nan 8.190 nan 0.000 0.499 369 P HA 0.339 nan 4.420 nan 0.000 0.274 369 P C -0.736 176.640 177.300 0.127 0.000 1.237 369 P CA -0.071 63.102 63.100 0.122 0.000 0.793 369 P CB 1.000 32.816 31.700 0.194 0.000 0.977 370 E N 1.115 121.407 120.200 0.154 0.000 2.354 370 E HA 0.412 4.762 4.350 -0.000 0.000 0.283 370 E C -1.429 175.303 176.600 0.220 0.000 0.938 370 E CA -0.601 55.882 56.400 0.139 0.000 0.777 370 E CB 1.434 31.163 29.700 0.048 0.000 1.222 370 E HN 0.297 nan 8.360 nan 0.000 0.423 371 I N 6.288 126.981 120.570 0.205 0.000 2.330 371 I HA 0.196 4.365 4.170 -0.000 0.000 0.289 371 I C 0.770 176.967 176.117 0.134 0.000 1.001 371 I CA -0.370 61.057 61.300 0.213 0.000 1.193 371 I CB 1.133 39.219 38.000 0.143 0.000 1.345 371 I HN 0.650 nan 8.210 nan 0.000 0.461 372 L N 5.200 126.498 121.223 0.125 0.000 2.298 372 L HA 0.271 4.611 4.340 -0.000 0.000 0.209 372 L C 0.668 177.590 176.870 0.088 0.000 1.084 372 L CA 0.613 55.504 54.840 0.085 0.000 0.816 372 L CB 0.053 42.148 42.059 0.061 0.000 0.967 372 L HN 0.521 nan 8.230 nan 0.000 0.460 373 K N 0.485 120.946 120.400 0.102 0.000 2.610 373 K HA 0.260 4.580 4.320 -0.000 0.000 0.267 373 K C -1.630 175.026 176.600 0.093 0.000 0.943 373 K CA -0.637 55.711 56.287 0.102 0.000 0.862 373 K CB 1.886 34.441 32.500 0.091 0.000 1.376 373 K HN -0.097 nan 8.250 nan 0.000 0.412 374 K N 0.238 120.680 120.400 0.070 0.000 2.318 374 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 374 K C 0.399 176.936 176.600 -0.106 0.000 0.942 374 K CA -0.719 55.563 56.287 -0.009 0.000 0.808 374 K CB 1.896 34.358 32.500 -0.063 0.000 1.189 374 K HN 0.476 nan 8.250 nan 0.000 0.428 375 S N 1.578 117.219 115.700 -0.099 0.000 2.496 375 S HA 0.028 4.497 4.470 -0.000 0.000 0.224 375 S C 0.357 174.811 174.600 -0.244 0.000 0.996 375 S CA -0.080 58.033 58.200 -0.146 0.000 0.927 375 S CB -0.205 62.888 63.200 -0.177 0.000 0.774 375 S HN 0.528 nan 8.310 nan 0.000 0.524 376 L N 1.018 122.044 121.223 -0.327 0.000 2.410 376 L HA 0.573 4.912 4.340 -0.000 0.000 0.270 376 L C -0.677 176.036 176.870 -0.261 0.000 0.983 376 L CA -0.431 54.289 54.840 -0.200 0.000 0.822 376 L CB 1.862 43.959 42.059 0.062 0.000 1.285 376 L HN 0.123 nan 8.230 nan 0.000 0.409 377 H N 0.688 119.817 119.070 0.099 0.000 3.058 377 H HA 0.483 5.039 4.556 -0.001 0.000 0.266 377 H C -0.226 174.726 175.328 -0.626 0.000 1.135 377 H CA 0.133 56.174 56.048 -0.011 0.000 1.174 377 H CB 0.885 30.621 29.762 -0.043 0.000 1.581 377 H HN 0.381 nan 8.280 nan 0.000 0.553 378 S N 0.178 115.559 115.700 -0.532 0.000 2.536 378 S HA 0.662 5.131 4.470 -0.000 0.000 0.271 378 S C -1.438 172.890 174.600 -0.454 0.000 1.134 378 S CA -0.561 57.196 58.200 -0.738 0.000 0.897 378 S CB 1.462 64.467 63.200 -0.325 0.000 1.094 378 S HN 0.323 nan 8.310 nan 0.000 0.473 379 C N 3.554 122.595 119.300 -0.433 0.000 3.239 379 C HA 0.778 5.238 4.460 -0.000 0.000 0.329 379 C C 0.264 175.279 174.990 0.041 0.000 1.252 379 C CA 0.001 58.999 59.018 -0.033 0.000 1.323 379 C CB 0.897 28.798 27.740 0.268 0.000 1.663 379 C HN 1.250 nan 8.230 nan 0.000 0.487 380 S N 2.638 118.387 115.700 0.082 0.000 2.572 380 S HA 0.149 4.618 4.470 -0.000 0.000 0.267 380 S C 1.076 175.801 174.600 0.208 0.000 1.361 380 S CA 0.337 58.594 58.200 0.095 0.000 1.009 380 S CB 0.692 63.929 63.200 0.062 0.000 0.888 380 S HN 1.063 nan 8.310 nan 0.000 0.553 381 V N 2.607 122.605 119.914 0.140 0.000 2.490 381 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 381 V C 2.544 178.694 176.094 0.094 0.000 1.061 381 V CA 2.280 64.643 62.300 0.106 0.000 1.064 381 V CB -1.358 30.448 31.823 -0.028 0.000 0.670 381 V HN 1.055 nan 8.190 nan 0.000 0.461 382 K N 0.710 121.152 120.400 0.071 0.000 2.288 382 K HA 0.208 4.527 4.320 -0.000 0.000 0.201 382 K C 1.358 178.022 176.600 0.107 0.000 1.048 382 K CA 0.936 57.254 56.287 0.052 0.000 0.956 382 K CB -0.313 32.200 32.500 0.022 0.000 0.746 382 K HN 0.464 nan 8.250 nan 0.000 0.461 383 G N 1.500 110.408 108.800 0.181 0.000 2.564 383 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.273 383 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.273 383 G C 0.010 174.970 174.900 0.099 0.000 1.242 383 G CA 0.346 45.562 45.100 0.193 0.000 0.951 383 G HN 0.326 nan 8.290 nan 0.000 0.564 384 E N -0.985 119.251 120.200 0.060 0.000 4.273 384 E HA -0.135 4.214 4.350 -0.000 0.000 0.390 384 E C 0.582 177.204 176.600 0.036 0.000 0.590 384 E CA 1.749 58.167 56.400 0.031 0.000 1.435 384 E CB -1.527 28.192 29.700 0.033 0.000 1.844 384 E HN 0.888 nan 8.360 nan 0.000 0.369 385 E N 1.659 121.894 120.200 0.059 0.000 2.331 385 E HA 0.239 4.588 4.350 -0.000 0.000 0.272 385 E C 0.621 177.259 176.600 0.063 0.000 1.036 385 E CA -0.191 56.248 56.400 0.066 0.000 0.864 385 E CB 0.715 30.468 29.700 0.090 0.000 1.035 385 E HN 0.199 nan 8.360 nan 0.000 0.408 386 E N 0.802 121.048 120.200 0.077 0.000 2.349 386 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 386 E C -0.795 175.892 176.600 0.145 0.000 1.064 386 E CA -0.639 55.827 56.400 0.111 0.000 0.886 386 E CB 1.164 30.966 29.700 0.170 0.000 1.036 386 E HN 0.062 nan 8.360 nan 0.000 0.413 387 V N 3.246 123.262 119.914 0.169 0.000 2.482 387 V HA 0.250 4.370 4.120 -0.000 0.000 0.295 387 V C -0.782 175.480 176.094 0.279 0.000 1.026 387 V CA -0.684 61.716 62.300 0.167 0.000 0.856 387 V CB 0.806 32.665 31.823 0.061 0.000 1.001 387 V HN 0.628 nan 8.190 nan 0.000 0.424 388 F N 5.128 125.042 119.950 -0.060 0.000 2.438 388 F HA 0.481 5.008 4.527 -0.000 0.000 0.356 388 F C 0.239 176.008 175.800 -0.052 0.000 1.099 388 F CA -0.541 57.421 58.000 -0.062 0.000 1.185 388 F CB 0.887 39.846 39.000 -0.067 0.000 1.115 388 F HN 0.219 nan 8.300 nan 0.000 0.526 389 L N 6.172 127.444 121.223 0.081 0.000 2.325 389 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 389 L C -0.626 176.348 176.870 0.173 0.000 1.004 389 L CA -1.088 53.791 54.840 0.067 0.000 0.823 389 L CB 1.689 43.705 42.059 -0.072 0.000 1.236 389 L HN 0.490 nan 8.230 nan 0.000 0.415 390 I N 0.352 121.044 120.570 0.204 0.000 2.433 390 I HA 1.005 5.175 4.170 -0.000 0.000 0.292 390 I C 0.031 176.284 176.117 0.225 0.000 1.001 390 I CA 0.163 61.605 61.300 0.237 0.000 1.119 390 I CB 1.811 39.898 38.000 0.145 0.000 1.289 390 I HN 0.574 nan 8.210 nan 0.000 0.438 391 G N 5.350 114.255 108.800 0.175 0.000 2.929 391 G HA2 0.603 4.563 3.960 -0.000 0.000 0.123 391 G HA3 0.603 4.563 3.960 -0.000 0.000 0.123 391 G C -1.463 173.217 174.900 -0.367 0.000 1.212 391 G CA -0.399 44.698 45.100 -0.006 0.000 1.238 391 G HN 0.915 nan 8.290 nan 0.000 0.617 392 K N -0.987 118.992 120.400 -0.701 0.000 2.597 392 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 392 K C -0.606 175.570 176.600 -0.706 0.000 0.975 392 K CA -0.473 55.423 56.287 -0.652 0.000 0.867 392 K CB 1.084 33.421 32.500 -0.271 0.000 1.465 392 K HN 0.659 nan 8.250 nan 0.000 0.417 393 N N 0.456 118.882 118.700 -0.456 0.000 2.780 393 N HA -0.149 4.591 4.740 -0.000 0.000 0.247 393 N C -1.444 174.042 175.510 -0.041 0.000 1.076 393 N CA 0.147 53.079 53.050 -0.198 0.000 0.688 393 N CB -0.917 37.512 38.487 -0.096 0.000 0.957 393 N HN 0.315 nan 8.380 nan 0.000 0.551 394 F N 1.372 121.357 119.950 0.059 0.000 2.406 394 F HA 0.295 4.821 4.527 -0.000 0.000 0.358 394 F C 0.872 176.832 175.800 0.265 0.000 1.161 394 F CA -0.567 57.494 58.000 0.102 0.000 1.185 394 F CB 0.154 39.122 39.000 -0.054 0.000 1.421 394 F HN 0.010 nan 8.300 nan 0.000 0.576 395 L N 1.920 123.343 121.223 0.333 0.000 2.470 395 L HA 0.161 4.501 4.340 -0.000 0.000 0.243 395 L C 1.932 178.874 176.870 0.121 0.000 1.227 395 L CA -0.170 54.778 54.840 0.181 0.000 0.824 395 L CB 0.040 42.149 42.059 0.083 0.000 1.175 395 L HN 0.343 nan 8.230 nan 0.000 0.503 396 K N 1.051 121.414 120.400 -0.062 0.000 2.113 396 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 396 K C 1.315 177.845 176.600 -0.116 0.000 1.047 396 K CA 1.507 57.671 56.287 -0.204 0.000 0.928 396 K CB -0.536 31.865 32.500 -0.164 0.000 0.716 396 K HN 0.799 nan 8.250 nan 0.000 0.446 397 G N 0.344 109.128 108.800 -0.026 0.000 3.591 397 G HA2 0.042 4.002 3.960 -0.000 0.000 0.282 397 G HA3 0.042 4.002 3.960 -0.000 0.000 0.282 397 G C -0.310 174.611 174.900 0.034 0.000 1.238 397 G CA 0.070 45.166 45.100 -0.007 0.000 0.993 397 G HN 0.375 nan 8.290 nan 0.000 0.542 398 T N -1.517 113.101 114.554 0.106 0.000 2.907 398 T HA 0.585 4.934 4.350 -0.000 0.000 0.298 398 T C -0.244 174.483 174.700 0.044 0.000 1.017 398 T CA -0.370 61.790 62.100 0.100 0.000 1.118 398 T CB 2.141 71.120 68.868 0.186 0.000 0.948 398 T HN 0.120 nan 8.240 nan 0.000 0.531 399 K N 1.815 122.191 120.400 -0.040 0.000 2.422 399 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 399 K C -1.305 175.216 176.600 -0.132 0.000 0.933 399 K CA -1.042 55.203 56.287 -0.070 0.000 0.798 399 K CB 2.712 35.169 32.500 -0.072 0.000 1.238 399 K HN 0.441 nan 8.250 nan 0.000 0.428 400 V N 4.307 124.160 119.914 -0.102 0.000 2.383 400 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 400 V C -0.221 175.885 176.094 0.020 0.000 1.036 400 V CA -0.642 61.612 62.300 -0.077 0.000 0.889 400 V CB 0.724 32.528 31.823 -0.032 0.000 0.985 400 V HN 0.571 nan 8.190 nan 0.000 0.459 401 I N 5.386 125.961 120.570 0.008 0.000 2.389 401 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 401 I C -0.471 175.809 176.117 0.271 0.000 0.999 401 I CA -0.717 60.664 61.300 0.133 0.000 1.129 401 I CB 1.391 39.431 38.000 0.067 0.000 1.288 401 I HN 0.365 nan 8.210 nan 0.000 0.444 402 F N 5.081 125.018 119.950 -0.021 0.000 2.405 402 F HA 0.480 5.006 4.527 -0.000 0.000 0.355 402 F C 0.634 176.379 175.800 -0.091 0.000 1.121 402 F CA -0.254 57.756 58.000 0.017 0.000 1.112 402 F CB 1.005 40.063 39.000 0.097 0.000 1.126 402 F HN 0.453 nan 8.300 nan 0.000 0.481 403 Q N 2.071 121.964 119.800 0.154 0.000 2.451 403 Q HA 0.305 4.645 4.340 -0.000 0.000 0.281 403 Q C 0.369 176.574 176.000 0.342 0.000 1.099 403 Q CA -0.589 55.285 55.803 0.118 0.000 0.806 403 Q CB 2.059 30.781 28.738 -0.025 0.000 1.419 403 Q HN 0.715 nan 8.270 nan 0.000 0.427 404 E N 0.549 121.017 120.200 0.447 0.000 2.033 404 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 404 E C 0.262 176.989 176.600 0.211 0.000 0.979 404 E CA 0.773 57.430 56.400 0.429 0.000 0.802 404 E CB 0.363 30.357 29.700 0.490 0.000 0.763 404 E HN 0.508 nan 8.360 nan 0.000 0.449 405 N N -1.701 117.076 118.700 0.129 0.000 3.600 405 N HA 0.195 4.935 4.740 -0.000 0.000 0.351 405 N C -1.156 174.331 175.510 -0.039 0.000 1.614 405 N CA -0.410 52.667 53.050 0.045 0.000 0.664 405 N CB 1.736 40.259 38.487 0.060 0.000 2.485 405 N HN -0.241 nan 8.380 nan 0.000 0.629 406 V N 1.202 121.090 119.914 -0.043 0.000 2.737 406 V HA 0.281 4.401 4.120 -0.000 0.000 0.320 406 V C -0.172 175.898 176.094 -0.041 0.000 1.174 406 V CA -0.158 62.091 62.300 -0.085 0.000 1.355 406 V CB 0.205 31.976 31.823 -0.087 0.000 1.558 406 V HN 0.454 nan 8.190 nan 0.000 0.618 407 S N 1.434 117.125 115.700 -0.016 0.000 3.170 407 S HA 0.150 4.620 4.470 -0.000 0.000 0.257 407 S C 1.296 175.899 174.600 0.006 0.000 1.284 407 S CA -0.601 57.603 58.200 0.007 0.000 0.973 407 S CB -0.120 63.098 63.200 0.031 0.000 1.330 407 S HN 0.629 nan 8.310 nan 0.000 0.493 408 D N 2.513 122.913 120.400 -0.000 0.000 2.248 408 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 408 D C 1.411 177.721 176.300 0.017 0.000 1.013 408 D CA 1.508 55.514 54.000 0.010 0.000 0.883 408 D CB 0.208 41.016 40.800 0.012 0.000 0.915 408 D HN 0.607 nan 8.370 nan 0.000 0.448 409 E N 0.110 120.320 120.200 0.017 0.000 2.107 409 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 409 E C 0.631 177.244 176.600 0.021 0.000 0.982 409 E CA 0.517 56.928 56.400 0.018 0.000 0.809 409 E CB 0.089 29.800 29.700 0.017 0.000 0.756 409 E HN 0.194 nan 8.360 nan 0.000 0.459 410 N N -1.112 117.605 118.700 0.028 0.000 7.125 410 N HA -0.086 4.654 4.740 -0.000 0.000 0.098 410 N C -1.422 174.127 175.510 0.066 0.000 0.914 410 N CA 0.411 53.485 53.050 0.040 0.000 1.248 410 N CB 0.045 38.553 38.487 0.034 0.000 1.306 410 N HN -0.053 nan 8.380 nan 0.000 1.287 411 S N 2.541 118.301 115.700 0.100 0.000 2.949 411 S HA 0.239 4.709 4.470 -0.000 0.000 0.246 411 S C -0.524 174.264 174.600 0.313 0.000 0.899 411 S CA -0.089 58.209 58.200 0.164 0.000 1.091 411 S CB -0.555 62.725 63.200 0.133 0.000 1.199 411 S HN 0.759 nan 8.310 nan 0.000 0.507 412 W N 2.273 123.607 121.300 0.057 0.000 3.080 412 W HA -0.174 4.486 4.660 -0.000 0.000 0.452 412 W C -1.408 175.204 176.519 0.154 0.000 1.856 412 W CA 0.210 57.609 57.345 0.090 0.000 0.459 412 W CB -1.025 28.520 29.460 0.140 0.000 2.859 412 W HN 0.498 nan 8.180 nan 0.000 0.417 413 K N 4.121 124.072 120.400 -0.748 0.000 2.433 413 K HA 0.847 5.167 4.320 -0.000 0.000 0.252 413 K C -0.752 175.304 176.600 -0.907 0.000 1.015 413 K CA -1.147 54.726 56.287 -0.690 0.000 0.860 413 K CB 2.378 34.745 32.500 -0.222 0.000 1.359 413 K HN 0.240 nan 8.250 nan 0.000 0.452 414 S N 0.571 115.939 115.700 -0.553 0.000 2.570 414 S HA 0.110 4.580 4.470 -0.000 0.000 0.286 414 S C -1.841 172.694 174.600 -0.109 0.000 1.143 414 S CA -0.772 57.235 58.200 -0.321 0.000 0.921 414 S CB 1.040 64.057 63.200 -0.305 0.000 1.108 414 S HN 0.530 nan 8.310 nan 0.000 0.456 415 E N 2.442 122.597 120.200 -0.074 0.000 2.257 415 E HA 0.480 4.829 4.350 -0.000 0.000 0.278 415 E C 0.133 176.699 176.600 -0.057 0.000 1.049 415 E CA -0.236 56.140 56.400 -0.040 0.000 0.876 415 E CB 1.107 30.781 29.700 -0.042 0.000 1.035 415 E HN 0.629 nan 8.360 nan 0.000 0.419 416 A N 3.861 126.652 122.820 -0.048 0.000 2.354 416 A HA 0.099 4.419 4.320 -0.000 0.000 0.269 416 A C 0.210 177.748 177.584 -0.077 0.000 1.109 416 A CA -0.463 51.490 52.037 -0.140 0.000 0.800 416 A CB 0.490 19.392 19.000 -0.163 0.000 1.045 416 A HN 0.730 nan 8.150 nan 0.000 0.489 417 E N 1.793 121.945 120.200 -0.081 0.000 2.376 417 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 417 E C -0.799 175.776 176.600 -0.040 0.000 1.009 417 E CA 0.024 56.397 56.400 -0.045 0.000 0.902 417 E CB 0.334 30.012 29.700 -0.036 0.000 0.972 417 E HN 0.538 nan 8.360 nan 0.000 0.439 418 I N 3.171 123.729 120.570 -0.019 0.000 2.437 418 I HA 0.100 4.269 4.170 -0.000 0.000 0.298 418 I C 0.066 176.187 176.117 0.007 0.000 0.984 418 I CA -0.815 60.473 61.300 -0.020 0.000 1.214 418 I CB 1.456 39.462 38.000 0.011 0.000 1.365 418 I HN 0.517 nan 8.210 nan 0.000 0.469 419 D N 5.948 126.340 120.400 -0.013 0.000 2.325 419 D HA 0.139 4.778 4.640 -0.000 0.000 0.251 419 D C 0.577 176.917 176.300 0.068 0.000 1.196 419 D CA -0.243 53.761 54.000 0.006 0.000 0.866 419 D CB 1.129 41.908 40.800 -0.035 0.000 1.101 419 D HN 0.286 nan 8.370 nan 0.000 0.476 420 M N 2.618 122.271 119.600 0.088 0.000 2.334 420 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 420 M C 1.440 177.811 176.300 0.118 0.000 1.082 420 M CA 0.785 56.167 55.300 0.136 0.000 1.141 420 M CB -0.811 31.834 32.600 0.075 0.000 1.380 420 M HN 0.501 nan 8.290 nan 0.000 0.440 421 E N 0.306 120.548 120.200 0.070 0.000 2.510 421 E HA -0.058 4.292 4.350 -0.000 0.000 0.202 421 E C 0.619 177.266 176.600 0.078 0.000 1.072 421 E CA 0.487 56.923 56.400 0.060 0.000 0.883 421 E CB -0.010 29.712 29.700 0.037 0.000 0.818 421 E HN 0.424 nan 8.360 nan 0.000 0.548 422 L N -0.172 121.114 121.223 0.105 0.000 3.524 422 L HA 0.207 4.547 4.340 -0.000 0.000 0.337 422 L C -0.229 176.761 176.870 0.200 0.000 1.330 422 L CA -0.661 54.256 54.840 0.128 0.000 0.966 422 L CB 0.442 42.521 42.059 0.033 0.000 1.395 422 L HN 0.039 nan 8.230 nan 0.000 0.616 423 F N 1.848 121.835 119.950 0.062 0.000 2.506 423 F HA 0.312 4.839 4.527 -0.001 0.000 0.351 423 F C 0.319 176.164 175.800 0.074 0.000 1.136 423 F CA 0.629 58.665 58.000 0.061 0.000 1.298 423 F CB 0.322 39.331 39.000 0.014 0.000 1.145 423 F HN 0.054 nan 8.300 nan 0.000 0.593 424 H N 4.439 123.512 119.070 0.005 0.000 3.112 424 H HA 0.100 4.656 4.556 -0.000 0.000 0.347 424 H C 0.131 175.453 175.328 -0.011 0.000 1.188 424 H CA -0.374 55.639 56.048 -0.059 0.000 1.240 424 H CB 1.566 30.887 29.762 -0.735 0.000 1.920 424 H HN 0.838 nan 8.280 nan 0.000 0.535 425 Q N 2.435 122.176 119.800 -0.098 0.000 2.234 425 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 425 Q C 0.091 176.070 176.000 -0.035 0.000 0.980 425 Q CA 1.642 57.476 55.803 0.051 0.000 0.869 425 Q CB 0.289 28.958 28.738 -0.115 0.000 0.912 425 Q HN 0.492 nan 8.270 nan 0.000 0.436 426 N N -0.327 118.560 118.700 0.313 0.000 2.250 426 N HA 0.022 4.762 4.740 -0.000 0.000 0.190 426 N C -0.376 175.165 175.510 0.052 0.000 1.116 426 N CA 0.318 53.309 53.050 -0.099 0.000 0.881 426 N CB 0.658 39.102 38.487 -0.071 0.000 1.006 426 N HN 0.478 nan 8.380 nan 0.000 0.491 427 H N -1.112 118.107 119.070 0.248 0.000 3.037 427 H HA 0.549 5.105 4.556 -0.000 0.000 0.355 427 H C -1.435 173.907 175.328 0.024 0.000 1.263 427 H CA -1.034 55.124 56.048 0.183 0.000 1.129 427 H CB 1.549 31.286 29.762 -0.041 0.000 1.861 427 H HN -0.146 nan 8.280 nan 0.000 0.546 428 L N -0.449 120.817 121.223 0.071 0.000 2.591 428 L HA 0.544 4.884 4.340 -0.000 0.000 0.257 428 L C -1.757 174.955 176.870 -0.264 0.000 0.935 428 L CA -0.906 53.809 54.840 -0.209 0.000 0.873 428 L CB 1.468 43.190 42.059 -0.562 0.000 1.397 428 L HN 0.670 nan 8.230 nan 0.000 0.414 429 I N 3.285 123.679 120.570 -0.292 0.000 2.330 429 I HA 0.672 4.842 4.170 -0.000 0.000 0.289 429 I C -0.056 175.972 176.117 -0.149 0.000 1.001 429 I CA -1.010 60.112 61.300 -0.296 0.000 1.193 429 I CB 1.712 39.444 38.000 -0.447 0.000 1.345 429 I HN 0.652 nan 8.210 nan 0.000 0.461 430 V N 3.045 122.909 119.914 -0.084 0.000 2.815 430 V HA 0.585 4.704 4.120 -0.000 0.000 0.314 430 V C -0.397 175.682 176.094 -0.025 0.000 1.064 430 V CA -0.971 61.297 62.300 -0.053 0.000 0.952 430 V CB 1.864 33.663 31.823 -0.039 0.000 1.020 430 V HN 0.574 nan 8.190 nan 0.000 0.439 431 K N 2.150 122.517 120.400 -0.056 0.000 2.156 431 K HA 0.598 4.918 4.320 -0.000 0.000 0.271 431 K C -0.842 175.652 176.600 -0.176 0.000 0.995 431 K CA -0.747 55.502 56.287 -0.064 0.000 0.890 431 K CB 2.082 34.556 32.500 -0.045 0.000 1.073 431 K HN 0.648 nan 8.250 nan 0.000 0.454 432 V N 6.071 125.881 119.914 -0.172 0.000 2.485 432 V HA 0.029 4.149 4.120 -0.000 0.000 0.287 432 V C -1.739 174.178 176.094 -0.294 0.000 1.022 432 V CA -1.160 60.916 62.300 -0.372 0.000 1.067 432 V CB 0.086 31.840 31.823 -0.114 0.000 0.967 432 V HN 0.691 nan 8.190 nan 0.000 0.479 433 P HA 0.222 nan 4.420 nan 0.000 0.276 433 P C -2.596 174.782 177.300 0.131 0.000 1.230 433 P CA -1.658 61.352 63.100 -0.150 0.000 0.776 433 P CB 0.475 32.058 31.700 -0.196 0.000 0.888 434 P HA 0.028 nan 4.420 nan 0.000 0.271 434 P C -0.382 176.957 177.300 0.064 0.000 1.216 434 P CA 0.026 63.201 63.100 0.125 0.000 0.776 434 P CB 0.343 32.074 31.700 0.051 0.000 0.881 435 Y N 3.202 123.253 120.300 -0.414 0.000 2.457 435 Y HA -0.039 4.510 4.550 -0.001 0.000 0.341 435 Y C 2.152 177.635 175.900 -0.695 0.000 1.240 435 Y CA 0.255 57.789 58.100 -0.943 0.000 1.437 435 Y CB 0.434 38.053 38.460 -1.403 0.000 1.328 435 Y HN 0.531 nan 8.280 nan 0.000 0.588 436 H N -0.423 117.748 119.070 -1.499 0.000 2.491 436 H HA 0.019 4.575 4.556 -0.000 0.000 0.290 436 H C -0.129 174.757 175.328 -0.737 0.000 1.050 436 H CA 1.350 56.777 56.048 -1.034 0.000 1.309 436 H CB -0.025 28.972 29.762 -1.275 0.000 1.392 436 H HN 0.410 nan 8.280 nan 0.000 0.554 437 D N 0.638 120.502 120.400 -0.894 0.000 2.460 437 D HA 0.059 4.699 4.640 -0.000 0.000 0.268 437 D C 0.496 176.687 176.300 -0.180 0.000 1.153 437 D CA -0.383 53.455 54.000 -0.271 0.000 0.929 437 D CB 0.393 41.119 40.800 -0.124 0.000 1.015 437 D HN 0.171 nan 8.370 nan 0.000 0.502 438 Q N 0.777 120.439 119.800 -0.230 0.000 2.449 438 Q HA -0.158 4.182 4.340 -0.000 0.000 0.214 438 Q C 0.045 175.762 176.000 -0.472 0.000 0.986 438 Q CA 1.093 56.687 55.803 -0.348 0.000 0.893 438 Q CB -0.187 28.279 28.738 -0.453 0.000 0.940 438 Q HN 0.647 nan 8.270 nan 0.000 0.477 439 H N -0.579 118.478 119.070 -0.020 0.000 2.502 439 H HA 0.264 4.820 4.556 -0.000 0.000 0.268 439 H C 0.229 175.558 175.328 0.003 0.000 1.177 439 H CA -0.461 55.583 56.048 -0.007 0.000 0.961 439 H CB -0.165 29.591 29.762 -0.008 0.000 1.737 439 H HN 0.171 nan 8.280 nan 0.000 0.569 440 I N -2.094 118.517 120.570 0.068 0.000 2.696 440 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 440 I C 0.469 176.613 176.117 0.045 0.000 1.129 440 I CA -0.007 61.329 61.300 0.060 0.000 1.410 440 I CB 1.396 39.417 38.000 0.034 0.000 1.399 440 I HN -0.006 nan 8.210 nan 0.000 0.579 441 T N 5.205 119.782 114.554 0.039 0.000 3.040 441 T HA 0.356 4.706 4.350 -0.000 0.000 0.252 441 T C 0.542 175.249 174.700 0.012 0.000 1.064 441 T CA 0.362 62.478 62.100 0.027 0.000 1.110 441 T CB -0.079 68.804 68.868 0.025 0.000 0.921 441 T HN 0.416 nan 8.240 nan 0.000 0.480 442 L N 1.062 122.290 121.223 0.008 0.000 2.354 442 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 442 L C -2.729 174.128 176.870 -0.022 0.000 1.008 442 L CA -2.834 52.003 54.840 -0.005 0.000 0.819 442 L CB 1.972 44.031 42.059 0.001 0.000 1.339 442 L HN -0.242 nan 8.230 nan 0.000 0.420 443 P HA 0.033 nan 4.420 nan 0.000 0.263 443 P C -0.983 176.283 177.300 -0.056 0.000 1.195 443 P CA 0.016 63.084 63.100 -0.052 0.000 0.762 443 P CB 0.546 32.214 31.700 -0.054 0.000 0.799 444 V N 3.402 123.262 119.914 -0.091 0.000 2.398 444 V HA 0.305 4.424 4.120 -0.000 0.000 0.286 444 V C 0.472 176.542 176.094 -0.040 0.000 1.026 444 V CA -0.343 61.905 62.300 -0.086 0.000 0.868 444 V CB 1.646 33.330 31.823 -0.232 0.000 0.982 444 V HN 0.454 nan 8.190 nan 0.000 0.443 445 S N 4.157 119.860 115.700 0.004 0.000 2.475 445 S HA 0.688 5.157 4.470 -0.000 0.000 0.281 445 S C -0.410 174.251 174.600 0.102 0.000 1.198 445 S CA -0.475 57.740 58.200 0.025 0.000 1.063 445 S CB 0.833 64.038 63.200 0.009 0.000 0.972 445 S HN 0.892 nan 8.310 nan 0.000 0.486 446 V N 2.527 122.537 119.914 0.160 0.000 3.155 446 V HA 1.048 5.167 4.120 -0.000 0.000 0.313 446 V C 0.326 176.511 176.094 0.152 0.000 1.162 446 V CA -0.683 61.764 62.300 0.245 0.000 1.048 446 V CB 1.321 33.444 31.823 0.500 0.000 1.092 446 V HN 0.865 nan 8.190 nan 0.000 0.447 447 G N 0.267 109.128 108.800 0.101 0.000 2.432 447 G HA2 0.776 4.735 3.960 -0.000 0.000 0.331 447 G HA3 0.776 4.735 3.960 -0.000 0.000 0.331 447 G C -1.267 173.563 174.900 -0.117 0.000 1.170 447 G CA -0.858 44.229 45.100 -0.022 0.000 0.943 447 G HN 0.813 nan 8.290 nan 0.000 0.483 448 I N 0.742 121.208 120.570 -0.173 0.000 2.545 448 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 448 I C -0.843 175.295 176.117 0.036 0.000 1.040 448 I CA -0.993 60.166 61.300 -0.235 0.000 1.068 448 I CB 2.272 39.938 38.000 -0.557 0.000 1.251 448 I HN 0.753 nan 8.210 nan 0.000 0.424 449 Y N 3.918 124.124 120.300 -0.156 0.000 2.656 449 Y HA 0.783 5.333 4.550 -0.001 0.000 0.334 449 Y C -1.552 174.305 175.900 -0.072 0.000 1.179 449 Y CA -1.384 56.664 58.100 -0.087 0.000 1.050 449 Y CB 1.375 39.797 38.460 -0.064 0.000 1.308 449 Y HN 0.252 nan 8.280 nan 0.000 0.456 450 V N 0.768 120.589 119.914 -0.154 0.000 2.628 450 V HA 0.838 4.957 4.120 -0.000 0.000 0.306 450 V C -0.263 175.662 176.094 -0.281 0.000 1.045 450 V CA -0.941 61.209 62.300 -0.250 0.000 0.905 450 V CB 1.029 32.764 31.823 -0.147 0.000 0.997 450 V HN 0.986 nan 8.190 nan 0.000 0.436 451 V N 0.236 119.984 119.914 -0.275 0.000 2.459 451 V HA 0.836 4.955 4.120 -0.000 0.000 0.295 451 V C -0.034 176.021 176.094 -0.064 0.000 1.029 451 V CA -0.137 62.049 62.300 -0.189 0.000 0.874 451 V CB 1.114 32.802 31.823 -0.225 0.000 0.985 451 V HN 1.114 nan 8.190 nan 0.000 0.438 452 T N 2.384 116.932 114.554 -0.010 0.000 2.887 452 T HA 0.323 4.672 4.350 -0.000 0.000 0.288 452 T C 0.887 175.597 174.700 0.016 0.000 1.021 452 T CA -0.389 61.733 62.100 0.037 0.000 1.000 452 T CB 1.514 70.431 68.868 0.082 0.000 1.034 452 T HN 0.899 nan 8.240 nan 0.000 0.467 453 N N 2.567 121.277 118.700 0.017 0.000 2.580 453 N HA -0.081 4.658 4.740 -0.000 0.000 0.193 453 N C 1.262 176.776 175.510 0.006 0.000 1.075 453 N CA 1.516 54.568 53.050 0.004 0.000 0.921 453 N CB -0.084 38.403 38.487 -0.000 0.000 0.950 453 N HN 0.640 nan 8.380 nan 0.000 0.449 454 A N -2.175 120.653 122.820 0.014 0.000 2.259 454 A HA 0.618 4.938 4.320 -0.000 0.000 0.213 454 A C 0.955 178.549 177.584 0.018 0.000 1.209 454 A CA 0.705 52.750 52.037 0.014 0.000 0.910 454 A CB 0.383 19.392 19.000 0.015 0.000 0.946 454 A HN 0.401 nan 8.150 nan 0.000 0.497 455 G N -0.801 108.011 108.800 0.020 0.000 2.348 455 G HA2 0.487 4.447 3.960 -0.000 0.000 0.296 455 G HA3 0.487 4.447 3.960 -0.000 0.000 0.296 455 G C -1.671 173.238 174.900 0.015 0.000 1.258 455 G CA -0.952 44.163 45.100 0.025 0.000 0.868 455 G HN 0.207 nan 8.290 nan 0.000 0.488 456 R N 0.319 120.841 120.500 0.037 0.000 2.561 456 R HA 0.504 4.844 4.340 -0.000 0.000 0.297 456 R C -0.051 176.308 176.300 0.099 0.000 0.969 456 R CA -0.455 55.657 56.100 0.020 0.000 0.879 456 R CB 1.924 32.247 30.300 0.038 0.000 1.178 456 R HN 0.746 nan 8.270 nan 0.000 0.445 457 S N 2.526 118.282 115.700 0.094 0.000 2.711 457 S HA -0.095 4.375 4.470 -0.000 0.000 0.335 457 S C 1.134 175.858 174.600 0.207 0.000 1.175 457 S CA -0.256 58.036 58.200 0.153 0.000 1.372 457 S CB -0.079 63.212 63.200 0.151 0.000 1.337 457 S HN 0.647 nan 8.310 nan 0.000 0.572 458 H N 3.077 122.216 119.070 0.115 0.000 2.460 458 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 458 H C 0.280 175.658 175.328 0.084 0.000 1.103 458 H CA 1.776 57.886 56.048 0.103 0.000 1.292 458 H CB -0.149 29.652 29.762 0.065 0.000 1.376 458 H HN 0.834 nan 8.280 nan 0.000 0.531 459 D N 0.908 121.447 120.400 0.231 0.000 2.317 459 D HA 0.102 4.741 4.640 -0.000 0.000 0.252 459 D C 0.013 176.375 176.300 0.102 0.000 1.174 459 D CA -0.259 53.838 54.000 0.161 0.000 0.866 459 D CB 2.063 42.940 40.800 0.128 0.000 1.127 459 D HN -0.039 nan 8.370 nan 0.000 0.467 460 V N 2.235 122.178 119.914 0.049 0.000 2.539 460 V HA 0.148 4.267 4.120 -0.000 0.000 0.292 460 V C -0.484 175.621 176.094 0.018 0.000 1.045 460 V CA -0.536 61.770 62.300 0.012 0.000 0.945 460 V CB 1.510 33.284 31.823 -0.081 0.000 0.993 460 V HN 0.500 nan 8.190 nan 0.000 0.464 461 Q N 6.599 126.406 119.800 0.011 0.000 2.235 461 Q HA 0.493 4.833 4.340 -0.000 0.000 0.250 461 Q C -2.540 173.470 176.000 0.016 0.000 0.909 461 Q CA -2.103 53.713 55.803 0.022 0.000 0.910 461 Q CB 1.584 30.328 28.738 0.010 0.000 1.223 461 Q HN 0.560 nan 8.270 nan 0.000 0.432 462 P HA 0.377 nan 4.420 nan 0.000 0.288 462 P C -1.163 176.225 177.300 0.146 0.000 1.267 462 P CA -0.335 62.805 63.100 0.067 0.000 0.815 462 P CB 0.550 32.275 31.700 0.040 0.000 0.989 463 F N 1.212 121.117 119.950 -0.076 0.000 2.588 463 F HA 0.413 4.939 4.527 -0.000 0.000 0.314 463 F C -0.999 174.731 175.800 -0.118 0.000 1.134 463 F CA -0.140 57.793 58.000 -0.112 0.000 0.961 463 F CB 1.618 40.481 39.000 -0.228 0.000 1.239 463 F HN 0.065 nan 8.300 nan 0.000 0.448 464 T N 5.525 119.673 114.554 -0.676 0.000 2.758 464 T HA 0.349 4.698 4.350 -0.000 0.000 0.285 464 T C -1.127 173.247 174.700 -0.543 0.000 0.981 464 T CA -0.171 61.664 62.100 -0.442 0.000 0.965 464 T CB 0.304 69.000 68.868 -0.287 0.000 0.927 464 T HN 0.317 nan 8.240 nan 0.000 0.448 465 Y N 2.775 122.920 120.300 -0.258 0.000 2.316 465 Y HA 0.441 4.990 4.550 -0.001 0.000 0.331 465 Y C 1.368 177.135 175.900 -0.221 0.000 1.083 465 Y CA -0.515 57.448 58.100 -0.228 0.000 1.206 465 Y CB 1.012 39.228 38.460 -0.406 0.000 1.195 465 Y HN 0.629 nan 8.280 nan 0.000 0.497 466 T N 2.264 116.829 114.554 0.017 0.000 2.887 466 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 466 T C -2.918 171.780 174.700 -0.004 0.000 1.021 466 T CA -2.950 59.136 62.100 -0.023 0.000 1.000 466 T CB 1.963 70.803 68.868 -0.047 0.000 1.034 466 T HN 0.176 nan 8.240 nan 0.000 0.467 467 P HA 0.087 nan 4.420 nan 0.000 0.267 467 P C -0.117 177.180 177.300 -0.004 0.000 1.195 467 P CA 0.064 63.158 63.100 -0.009 0.000 0.773 467 P CB 0.376 32.074 31.700 -0.003 0.000 0.837 468 D N 0.000 120.395 120.400 -0.009 0.000 6.856 468 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 468 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 468 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683