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 3ex1_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.292 176.300 -0.013 0.000 1.140 223 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 223 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 224 E N 2.583 122.765 120.200 -0.030 0.000 2.313 224 E HA 0.563 4.920 4.350 0.013 0.000 0.276 224 E C -1.529 175.050 176.600 -0.034 0.000 1.031 224 E CA -0.132 56.248 56.400 -0.032 0.000 0.857 224 E CB 0.984 30.642 29.700 -0.070 0.000 1.040 224 E HN 0.541 nan 8.360 nan 0.000 0.408 225 L N 2.909 124.129 121.223 -0.005 0.000 2.343 225 L HA 0.365 4.713 4.340 0.013 0.000 0.275 225 L C 0.405 177.276 176.870 0.002 0.000 1.056 225 L CA -0.906 53.937 54.840 0.006 0.000 0.804 225 L CB 1.539 43.621 42.059 0.038 0.000 1.203 225 L HN 0.620 nan 8.230 nan 0.000 0.440 226 S N 0.721 116.427 115.700 0.009 0.000 2.580 226 S HA 0.112 4.590 4.470 0.013 0.000 0.266 226 S C 1.035 175.715 174.600 0.133 0.000 1.354 226 S CA -0.218 58.012 58.200 0.049 0.000 1.008 226 S CB 0.220 63.477 63.200 0.095 0.000 0.898 226 S HN 0.472 nan 8.310 nan 0.000 0.555 227 F N 1.058 121.141 119.950 0.223 0.000 2.161 227 F HA -0.006 4.528 4.527 0.012 0.000 0.300 227 F C 2.741 178.604 175.800 0.105 0.000 1.089 227 F CA 0.884 58.942 58.000 0.095 0.000 1.282 227 F CB -0.829 38.177 39.000 0.010 0.000 1.010 227 F HN 0.810 nan 8.300 nan 0.000 0.485 228 G N -0.456 108.531 108.800 0.311 0.000 2.422 228 G HA2 -0.136 3.832 3.960 0.013 0.000 0.218 228 G HA3 -0.136 3.832 3.960 0.013 0.000 0.218 228 G C 1.781 176.767 174.900 0.144 0.000 1.140 228 G CA 0.708 45.932 45.100 0.205 0.000 0.775 228 G HN 0.429 nan 8.290 nan 0.000 0.545 229 A N 0.852 123.750 122.820 0.131 0.000 1.897 229 A HA 0.100 4.428 4.320 0.013 0.000 0.215 229 A C 2.405 180.042 177.584 0.089 0.000 1.181 229 A CA 1.317 53.408 52.037 0.090 0.000 0.620 229 A CB -0.318 18.722 19.000 0.068 0.000 0.821 229 A HN 0.322 nan 8.150 nan 0.000 0.443 230 R N -0.257 120.315 120.500 0.120 0.000 2.105 230 R HA -0.104 4.244 4.340 0.013 0.000 0.239 230 R C 2.317 178.671 176.300 0.089 0.000 1.135 230 R CA 1.164 57.331 56.100 0.112 0.000 0.967 230 R CB -0.481 29.919 30.300 0.166 0.000 0.861 230 R HN 0.498 nan 8.270 nan 0.000 0.442 231 A N 1.215 124.097 122.820 0.103 0.000 2.076 231 A HA -0.177 4.150 4.320 0.013 0.000 0.220 231 A C 1.485 179.098 177.584 0.049 0.000 1.160 231 A CA 1.333 53.414 52.037 0.074 0.000 0.653 231 A CB -0.191 18.858 19.000 0.080 0.000 0.801 231 A HN 0.351 nan 8.150 nan 0.000 0.455 232 E N -0.672 119.557 120.200 0.049 0.000 2.474 232 E HA 0.209 4.566 4.350 0.013 0.000 0.195 232 E C -0.433 176.179 176.600 0.020 0.000 1.039 232 E CA -0.442 55.977 56.400 0.032 0.000 0.881 232 E CB 0.043 29.764 29.700 0.035 0.000 0.970 232 E HN 0.547 nan 8.360 nan 0.000 0.486 233 L N 1.966 123.200 121.223 0.019 0.000 2.456 233 L HA 0.014 4.362 4.340 0.013 0.000 0.272 233 L C -1.348 175.519 176.870 -0.006 0.000 1.189 233 L CA -1.215 53.628 54.840 0.006 0.000 0.846 233 L CB 0.284 42.342 42.059 -0.001 0.000 1.111 233 L HN -0.135 nan 8.230 nan 0.000 0.475 234 P HA -0.156 nan 4.420 nan 0.000 0.216 234 P C 0.860 178.145 177.300 -0.024 0.000 1.150 234 P CA 1.504 64.595 63.100 -0.015 0.000 0.843 234 P CB 0.134 31.826 31.700 -0.013 0.000 0.787 235 R N -1.535 118.944 120.500 -0.036 0.000 2.334 235 R HA 0.180 4.528 4.340 0.013 0.000 0.220 235 R C 0.507 176.774 176.300 -0.056 0.000 0.917 235 R CA -0.612 55.458 56.100 -0.050 0.000 1.073 235 R CB -0.433 29.825 30.300 -0.071 0.000 1.056 235 R HN 0.192 nan 8.270 nan 0.000 0.506 236 I N 1.413 121.960 120.570 -0.038 0.000 2.648 236 I HA -0.114 4.064 4.170 0.013 0.000 0.284 236 I C 0.601 176.727 176.117 0.015 0.000 1.153 236 I CA 0.024 61.314 61.300 -0.017 0.000 1.426 236 I CB 0.199 38.200 38.000 0.002 0.000 1.381 236 I HN 0.117 nan 8.210 nan 0.000 0.571 237 H N 8.884 127.927 119.070 -0.045 0.000 2.732 237 H HA 0.173 4.736 4.556 0.013 0.000 0.351 237 H C -1.928 173.396 175.328 -0.007 0.000 1.090 237 H CA -1.483 54.555 56.048 -0.017 0.000 1.431 237 H CB 1.346 31.095 29.762 -0.021 0.000 1.447 237 H HN 0.449 nan 8.280 nan 0.000 0.582 238 P HA -0.173 nan 4.420 nan 0.000 0.217 238 P C 1.591 178.964 177.300 0.121 0.000 1.148 238 P CA 0.799 63.873 63.100 -0.044 0.000 0.828 238 P CB 0.359 31.981 31.700 -0.130 0.000 0.783 239 V N -0.111 120.029 119.914 0.377 0.000 2.379 239 V HA -0.191 3.936 4.120 0.013 0.000 0.245 239 V C 2.454 178.611 176.094 0.104 0.000 1.044 239 V CA 2.056 64.489 62.300 0.222 0.000 1.036 239 V CB -1.669 30.261 31.823 0.178 0.000 0.664 239 V HN 0.096 nan 8.190 nan 0.000 0.453 240 A N -0.571 122.317 122.820 0.114 0.000 1.902 240 A HA -0.238 4.090 4.320 0.013 0.000 0.217 240 A C 2.560 180.164 177.584 0.033 0.000 1.181 240 A CA 2.236 54.290 52.037 0.028 0.000 0.623 240 A CB -0.807 18.207 19.000 0.024 0.000 0.818 240 A HN 0.467 nan 8.150 nan 0.000 0.443 241 S N -0.549 115.183 115.700 0.054 0.000 2.368 241 S HA -0.221 4.256 4.470 0.013 0.000 0.225 241 S C 2.126 176.746 174.600 0.033 0.000 1.030 241 S CA 1.978 60.202 58.200 0.040 0.000 0.999 241 S CB -0.334 62.885 63.200 0.030 0.000 0.844 241 S HN 0.611 nan 8.310 nan 0.000 0.459 242 K N 0.091 120.511 120.400 0.033 0.000 2.032 242 K HA -0.156 4.172 4.320 0.013 0.000 0.209 242 K C 2.168 178.779 176.600 0.018 0.000 1.048 242 K CA 1.718 58.021 56.287 0.026 0.000 0.927 242 K CB -0.404 32.115 32.500 0.031 0.000 0.712 242 K HN 0.384 nan 8.250 nan 0.000 0.441 243 L N 1.428 122.656 121.223 0.007 0.000 1.994 243 L HA -0.141 4.207 4.340 0.013 0.000 0.208 243 L C 2.018 178.859 176.870 -0.049 0.000 1.071 243 L CA 1.550 56.378 54.840 -0.020 0.000 0.745 243 L CB -0.451 41.581 42.059 -0.045 0.000 0.892 243 L HN 0.233 nan 8.230 nan 0.000 0.431 244 L N -0.725 120.473 121.223 -0.041 0.000 2.042 244 L HA -0.225 4.123 4.340 0.013 0.000 0.210 244 L C 2.795 179.693 176.870 0.045 0.000 1.076 244 L CA 1.476 56.297 54.840 -0.031 0.000 0.749 244 L CB -0.517 41.571 42.059 0.048 0.000 0.893 244 L HN 0.248 nan 8.230 nan 0.000 0.432 245 R N 0.017 120.548 120.500 0.052 0.000 2.091 245 R HA -0.190 4.157 4.340 0.013 0.000 0.238 245 R C 2.237 178.569 176.300 0.054 0.000 1.136 245 R CA 1.742 57.881 56.100 0.066 0.000 0.959 245 R CB -0.533 29.796 30.300 0.049 0.000 0.856 245 R HN 0.342 nan 8.270 nan 0.000 0.437 246 L N -1.988 119.251 121.223 0.027 0.000 2.156 246 L HA 0.056 4.404 4.340 0.013 0.000 0.208 246 L C 2.073 178.945 176.870 0.003 0.000 1.095 246 L CA 1.429 56.281 54.840 0.020 0.000 0.770 246 L CB -0.540 41.534 42.059 0.025 0.000 0.914 246 L HN -0.008 nan 8.230 nan 0.000 0.439 247 M N -0.303 119.288 119.600 -0.015 0.000 2.080 247 M HA -0.212 4.276 4.480 0.013 0.000 0.260 247 M C 2.484 178.842 176.300 0.097 0.000 1.068 247 M CA 2.094 57.378 55.300 -0.026 0.000 1.109 247 M CB -0.413 32.049 32.600 -0.229 0.000 1.342 247 M HN 0.398 nan 8.290 nan 0.000 0.405 248 Q N 0.894 120.827 119.800 0.221 0.000 2.020 248 Q HA -0.191 4.157 4.340 0.013 0.000 0.202 248 Q C 1.899 177.964 176.000 0.109 0.000 0.982 248 Q CA 1.928 57.926 55.803 0.325 0.000 0.838 248 Q CB -0.226 28.697 28.738 0.309 0.000 0.899 248 Q HN 0.372 nan 8.270 nan 0.000 0.423 249 K N -0.138 120.295 120.400 0.055 0.000 2.063 249 K HA -0.176 4.152 4.320 0.013 0.000 0.208 249 K C 1.313 177.876 176.600 -0.061 0.000 1.048 249 K CA 1.664 57.957 56.287 0.010 0.000 0.928 249 K CB 0.001 32.511 32.500 0.018 0.000 0.713 249 K HN 0.090 nan 8.250 nan 0.000 0.442 250 K N 0.428 120.763 120.400 -0.109 0.000 2.374 250 K HA 0.052 4.380 4.320 0.013 0.000 0.196 250 K C -0.611 175.775 176.600 -0.357 0.000 1.023 250 K CA 0.169 56.360 56.287 -0.160 0.000 1.103 250 K CB 0.532 32.980 32.500 -0.088 0.000 0.848 250 K HN 0.192 nan 8.250 nan 0.000 0.528 251 E N 1.179 120.990 120.200 -0.648 0.000 2.228 251 E HA -0.213 4.145 4.350 0.013 0.000 0.213 251 E C -0.578 175.342 176.600 -1.133 0.000 1.282 251 E CA 0.579 55.993 56.400 -1.643 0.000 0.707 251 E CB -1.475 27.375 29.700 -1.417 0.000 1.150 251 E HN 0.155 nan 8.360 nan 0.000 0.362 252 T N 0.804 115.051 114.554 -0.512 0.000 2.921 252 T HA 0.399 4.757 4.350 0.013 0.000 0.297 252 T C -0.411 174.375 174.700 0.143 0.000 1.013 252 T CA -0.693 61.374 62.100 -0.055 0.000 0.990 252 T CB 0.798 69.631 68.868 -0.059 0.000 1.023 252 T HN 0.272 nan 8.240 nan 0.000 0.447 253 N N 4.757 123.619 118.700 0.271 0.000 2.497 253 N HA 0.201 4.949 4.740 0.013 0.000 0.284 253 N C -0.783 174.788 175.510 0.102 0.000 1.459 253 N CA -0.518 52.605 53.050 0.121 0.000 0.899 253 N CB 0.236 38.810 38.487 0.146 0.000 1.316 253 N HN 0.393 nan 8.380 nan 0.000 0.500 254 L N 0.590 121.861 121.223 0.081 0.000 2.296 254 L HA 0.525 4.873 4.340 0.013 0.000 0.286 254 L C -0.857 176.016 176.870 0.005 0.000 1.023 254 L CA -0.895 53.978 54.840 0.055 0.000 0.812 254 L CB 1.314 43.410 42.059 0.062 0.000 1.223 254 L HN 0.300 nan 8.230 nan 0.000 0.421 255 C N 6.648 125.948 119.300 0.000 0.000 2.264 255 C HA 0.574 5.041 4.460 0.013 0.000 0.324 255 C C -0.148 174.806 174.990 -0.060 0.000 1.267 255 C CA -1.012 57.998 59.018 -0.012 0.000 1.618 255 C CB -0.056 27.714 27.740 0.051 0.000 2.278 255 C HN 0.863 nan 8.230 nan 0.000 0.499 256 L N 5.980 127.136 121.223 -0.111 0.000 2.319 256 L HA 0.380 4.727 4.340 0.013 0.000 0.280 256 L C 0.521 177.312 176.870 -0.131 0.000 1.099 256 L CA 0.912 55.669 54.840 -0.139 0.000 0.828 256 L CB 1.282 43.232 42.059 -0.183 0.000 1.150 256 L HN 0.765 nan 8.230 nan 0.000 0.442 257 S N 4.634 120.259 115.700 -0.125 0.000 2.409 257 S HA 0.601 5.078 4.470 0.013 0.000 0.308 257 S C 0.261 174.796 174.600 -0.107 0.000 1.080 257 S CA -0.422 57.701 58.200 -0.129 0.000 1.081 257 S CB 0.006 63.147 63.200 -0.099 0.000 1.009 257 S HN 0.857 nan 8.310 nan 0.000 0.502 258 A N 4.709 127.460 122.820 -0.116 0.000 3.078 258 A HA 0.303 4.630 4.320 0.013 0.000 0.279 258 A C -0.261 177.294 177.584 -0.048 0.000 1.594 258 A CA -0.568 51.418 52.037 -0.084 0.000 1.301 258 A CB -0.220 18.726 19.000 -0.089 0.000 1.162 258 A HN 0.726 nan 8.150 nan 0.000 0.585 259 D N 1.983 122.369 120.400 -0.022 0.000 2.494 259 D HA 0.350 4.998 4.640 0.013 0.000 0.217 259 D C 0.067 176.370 176.300 0.007 0.000 1.153 259 D CA 0.429 54.444 54.000 0.024 0.000 0.954 259 D CB 0.861 41.690 40.800 0.048 0.000 1.034 259 D HN 0.393 nan 8.370 nan 0.000 0.518 260 V N -1.006 118.910 119.914 0.004 0.000 3.078 260 V HA 0.569 4.697 4.120 0.013 0.000 0.311 260 V C 0.923 177.021 176.094 0.007 0.000 1.138 260 V CA -0.837 61.462 62.300 -0.000 0.000 1.007 260 V CB 1.927 33.745 31.823 -0.009 0.000 1.045 260 V HN 0.197 nan 8.190 nan 0.000 0.432 261 S N 1.870 117.575 115.700 0.008 0.000 2.517 261 S HA 0.407 4.885 4.470 0.013 0.000 0.214 261 S C 0.349 174.962 174.600 0.021 0.000 0.991 261 S CA -0.019 58.190 58.200 0.016 0.000 0.906 261 S CB -0.374 62.834 63.200 0.013 0.000 0.789 261 S HN 0.633 nan 8.310 nan 0.000 0.513 262 L N 1.248 122.478 121.223 0.012 0.000 2.341 262 L HA 0.622 4.969 4.340 0.013 0.000 0.278 262 L C 1.316 178.186 176.870 -0.000 0.000 1.005 262 L CA -0.576 54.269 54.840 0.009 0.000 0.818 262 L CB 1.656 43.717 42.059 0.003 0.000 1.259 262 L HN 0.169 nan 8.230 nan 0.000 0.418 263 A N 3.647 126.464 122.820 -0.004 0.000 1.940 263 A HA -0.217 4.110 4.320 0.013 0.000 0.219 263 A C 2.187 179.754 177.584 -0.028 0.000 1.176 263 A CA 2.098 54.119 52.037 -0.027 0.000 0.631 263 A CB -0.460 18.510 19.000 -0.050 0.000 0.814 263 A HN 0.947 nan 8.150 nan 0.000 0.446 264 R N -0.106 120.382 120.500 -0.020 0.000 2.115 264 R HA -0.080 4.268 4.340 0.013 0.000 0.230 264 R C 1.701 177.993 176.300 -0.013 0.000 1.111 264 R CA 1.682 57.772 56.100 -0.016 0.000 0.976 264 R CB -0.554 29.739 30.300 -0.012 0.000 0.870 264 R HN 0.581 nan 8.270 nan 0.000 0.445 265 E N 0.881 121.074 120.200 -0.012 0.000 2.072 265 E HA -0.168 4.190 4.350 0.013 0.000 0.191 265 E C 1.943 178.532 176.600 -0.019 0.000 0.985 265 E CA 1.189 57.581 56.400 -0.013 0.000 0.801 265 E CB -0.150 29.543 29.700 -0.012 0.000 0.750 265 E HN 0.240 nan 8.360 nan 0.000 0.452 266 L N 1.065 122.276 121.223 -0.020 0.000 2.012 266 L HA -0.184 4.164 4.340 0.013 0.000 0.210 266 L C 1.990 178.851 176.870 -0.014 0.000 1.073 266 L CA 1.680 56.505 54.840 -0.024 0.000 0.748 266 L CB -0.325 41.717 42.059 -0.029 0.000 0.891 266 L HN 0.108 nan 8.230 nan 0.000 0.431 267 L N -1.208 120.010 121.223 -0.008 0.000 2.109 267 L HA -0.167 4.180 4.340 0.013 0.000 0.207 267 L C 2.648 179.531 176.870 0.021 0.000 1.086 267 L CA 1.140 55.988 54.840 0.013 0.000 0.760 267 L CB -0.566 41.494 42.059 0.001 0.000 0.910 267 L HN 0.373 nan 8.230 nan 0.000 0.437 268 Q N 0.056 119.859 119.800 0.004 0.000 2.050 268 Q HA -0.203 4.145 4.340 0.013 0.000 0.202 268 Q C 2.373 178.366 176.000 -0.012 0.000 0.980 268 Q CA 1.462 57.266 55.803 0.002 0.000 0.840 268 Q CB -0.160 28.575 28.738 -0.005 0.000 0.898 268 Q HN 0.481 nan 8.270 nan 0.000 0.424 269 L N -0.043 121.163 121.223 -0.029 0.000 2.056 269 L HA -0.177 4.170 4.340 0.013 0.000 0.207 269 L C 2.521 179.339 176.870 -0.087 0.000 1.078 269 L CA 0.906 55.712 54.840 -0.058 0.000 0.749 269 L CB -0.619 41.400 42.059 -0.066 0.000 0.901 269 L HN 0.229 nan 8.230 nan 0.000 0.433 270 A N -0.111 122.674 122.820 -0.059 0.000 1.908 270 A HA -0.304 4.023 4.320 0.013 0.000 0.218 270 A C 1.994 179.590 177.584 0.021 0.000 1.181 270 A CA 2.333 54.342 52.037 -0.047 0.000 0.627 270 A CB -0.611 18.462 19.000 0.122 0.000 0.818 270 A HN 0.445 nan 8.150 nan 0.000 0.445 271 D N -0.626 119.814 120.400 0.067 0.000 2.103 271 D HA 0.063 4.711 4.640 0.013 0.000 0.199 271 D C 2.091 178.333 176.300 -0.097 0.000 0.978 271 D CA 1.532 55.605 54.000 0.121 0.000 0.829 271 D CB -0.263 40.633 40.800 0.160 0.000 0.981 271 D HN 0.299 nan 8.370 nan 0.000 0.464 272 A N -0.287 122.488 122.820 -0.075 0.000 1.898 272 A HA -0.045 4.283 4.320 0.013 0.000 0.216 272 A C 1.944 179.436 177.584 -0.153 0.000 1.181 272 A CA 0.993 52.974 52.037 -0.092 0.000 0.620 272 A CB -0.412 18.557 19.000 -0.052 0.000 0.819 272 A HN 0.317 nan 8.150 nan 0.000 0.442 273 L N -0.730 120.384 121.223 -0.182 0.000 2.554 273 L HA 0.218 4.566 4.340 0.013 0.000 0.225 273 L C 2.451 179.166 176.870 -0.258 0.000 1.104 273 L CA 0.892 55.619 54.840 -0.188 0.000 0.866 273 L CB -0.777 41.184 42.059 -0.164 0.000 1.047 273 L HN 0.352 nan 8.230 nan 0.000 0.468 274 G N 1.062 109.643 108.800 -0.364 0.000 2.505 274 G HA2 -0.243 3.724 3.960 0.013 0.000 0.220 274 G HA3 -0.243 3.724 3.960 0.013 0.000 0.220 274 G C -0.575 174.261 174.900 -0.107 0.000 1.145 274 G CA 0.803 45.734 45.100 -0.281 0.000 0.761 274 G HN 0.296 nan 8.290 nan 0.000 0.571 275 P HA -0.023 nan 4.420 nan 0.000 0.217 275 P C 1.860 179.141 177.300 -0.032 0.000 1.148 275 P CA 1.449 64.533 63.100 -0.027 0.000 0.828 275 P CB 0.033 31.713 31.700 -0.034 0.000 0.783 276 S N -0.990 114.668 115.700 -0.070 0.000 2.548 276 S HA 0.151 4.628 4.470 0.013 0.000 0.215 276 S C 1.004 175.573 174.600 -0.052 0.000 0.976 276 S CA -0.155 58.011 58.200 -0.056 0.000 0.908 276 S CB -0.536 62.634 63.200 -0.050 0.000 0.781 276 S HN 0.188 nan 8.310 nan 0.000 0.519 277 I N -1.578 118.951 120.570 -0.067 0.000 2.646 277 I HA 0.466 4.643 4.170 0.013 0.000 0.299 277 I C 1.000 177.115 176.117 -0.004 0.000 1.036 277 I CA -1.231 60.024 61.300 -0.076 0.000 1.074 277 I CB 1.644 39.524 38.000 -0.201 0.000 1.258 277 I HN 0.105 nan 8.210 nan 0.000 0.430 278 C N 3.037 122.342 119.300 0.008 0.000 2.634 278 C HA 0.492 4.960 4.460 0.013 0.000 0.268 278 C C 0.512 175.574 174.990 0.119 0.000 1.322 278 C CA -0.218 58.832 59.018 0.053 0.000 1.737 278 C CB -0.550 27.183 27.740 -0.012 0.000 1.976 278 C HN 0.871 nan 8.230 nan 0.000 0.547 279 M N 0.537 120.175 119.600 0.063 0.000 2.471 279 M HA 0.536 5.024 4.480 0.013 0.000 0.284 279 M C -2.416 173.863 176.300 -0.034 0.000 1.203 279 M CA -0.599 54.767 55.300 0.110 0.000 0.915 279 M CB 2.040 34.706 32.600 0.111 0.000 1.734 279 M HN 0.269 nan 8.290 nan 0.000 0.485 280 L N 3.941 125.176 121.223 0.021 0.000 2.349 280 L HA 0.596 4.943 4.340 0.013 0.000 0.278 280 L C -1.210 175.670 176.870 0.016 0.000 0.996 280 L CA -0.400 54.381 54.840 -0.100 0.000 0.825 280 L CB 1.432 43.355 42.059 -0.228 0.000 1.243 280 L HN 0.739 nan 8.230 nan 0.000 0.412 281 K N 3.441 123.786 120.400 -0.092 0.000 2.213 281 K HA 0.489 4.817 4.320 0.013 0.000 0.270 281 K C -0.697 175.727 176.600 -0.293 0.000 1.002 281 K CA -0.435 55.694 56.287 -0.264 0.000 0.868 281 K CB 1.161 33.424 32.500 -0.394 0.000 1.093 281 K HN 0.701 nan 8.250 nan 0.000 0.454 282 T N 0.750 115.126 114.554 -0.296 0.000 2.925 282 T HA 0.331 4.689 4.350 0.013 0.000 0.285 282 T C -0.443 174.032 174.700 -0.375 0.000 1.021 282 T CA -0.758 61.221 62.100 -0.202 0.000 1.042 282 T CB 1.066 69.936 68.868 0.004 0.000 1.037 282 T HN 0.641 nan 8.240 nan 0.000 0.481 283 H N 1.356 120.348 119.070 -0.130 0.000 2.632 283 H HA 0.375 4.938 4.556 0.012 0.000 0.258 283 H C 1.426 176.654 175.328 -0.166 0.000 1.278 283 H CA -0.855 55.100 56.048 -0.155 0.000 1.352 283 H CB 0.847 30.526 29.762 -0.140 0.000 1.418 283 H HN 0.592 nan 8.280 nan 0.000 0.513 284 V N -0.391 119.449 119.914 -0.124 0.000 2.720 284 V HA -0.204 3.923 4.120 0.013 0.000 0.256 284 V C 1.761 177.575 176.094 -0.468 0.000 1.082 284 V CA 1.744 63.869 62.300 -0.292 0.000 1.101 284 V CB -0.077 31.474 31.823 -0.453 0.000 0.693 284 V HN 0.693 nan 8.190 nan 0.000 0.479 285 D N 1.815 121.949 120.400 -0.444 0.000 2.378 285 D HA -0.107 4.541 4.640 0.013 0.000 0.227 285 D C 1.663 177.951 176.300 -0.020 0.000 1.012 285 D CA 1.207 55.094 54.000 -0.189 0.000 0.905 285 D CB -0.403 40.356 40.800 -0.067 0.000 0.895 285 D HN 0.748 nan 8.370 nan 0.000 0.532 286 I N -3.098 117.455 120.570 -0.028 0.000 3.956 286 I HA 0.231 4.408 4.170 0.013 0.000 0.333 286 I C 0.305 176.442 176.117 0.035 0.000 1.302 286 I CA -0.512 60.788 61.300 -0.000 0.000 1.122 286 I CB 0.063 38.046 38.000 -0.028 0.000 1.013 286 I HN -0.236 nan 8.210 nan 0.000 0.405 287 L N 3.047 124.305 121.223 0.059 0.000 2.456 287 L HA 0.181 4.528 4.340 0.013 0.000 0.277 287 L C 0.896 177.843 176.870 0.128 0.000 1.124 287 L CA -0.107 54.792 54.840 0.097 0.000 0.880 287 L CB 0.254 42.405 42.059 0.153 0.000 1.192 287 L HN 0.241 nan 8.230 nan 0.000 0.463 288 N N 2.092 120.843 118.700 0.085 0.000 2.364 288 N HA -0.131 4.616 4.740 0.013 0.000 0.183 288 N C 0.440 176.009 175.510 0.098 0.000 1.022 288 N CA 0.960 54.058 53.050 0.081 0.000 0.883 288 N CB -0.010 38.506 38.487 0.049 0.000 0.965 288 N HN 0.643 nan 8.380 nan 0.000 0.438 289 D N -1.197 119.265 120.400 0.104 0.000 2.891 289 D HA 0.010 4.658 4.640 0.013 0.000 0.332 289 D C -0.304 176.061 176.300 0.108 0.000 1.369 289 D CA -0.753 53.301 54.000 0.089 0.000 0.827 289 D CB -1.239 39.582 40.800 0.036 0.000 1.141 289 D HN -0.005 nan 8.370 nan 0.000 0.464 290 F N 2.693 122.679 119.950 0.060 0.000 2.607 290 F HA 0.332 4.867 4.527 0.013 0.000 0.374 290 F C 0.366 176.202 175.800 0.060 0.000 1.104 290 F CA 0.521 58.565 58.000 0.072 0.000 1.296 290 F CB 0.723 39.853 39.000 0.218 0.000 1.085 290 F HN 0.112 nan 8.300 nan 0.000 0.584 291 T N 3.573 117.628 114.554 -0.831 0.000 2.864 291 T HA 0.355 4.712 4.350 0.013 0.000 0.299 291 T C 0.517 174.580 174.700 -1.063 0.000 1.166 291 T CA -0.969 60.727 62.100 -0.674 0.000 1.007 291 T CB 1.233 69.944 68.868 -0.263 0.000 1.219 291 T HN 0.662 nan 8.240 nan 0.000 0.506 292 L N 0.347 121.276 121.223 -0.490 0.000 2.275 292 L HA 0.040 4.388 4.340 0.013 0.000 0.215 292 L C 2.167 178.885 176.870 -0.254 0.000 1.119 292 L CA 1.330 56.001 54.840 -0.282 0.000 0.790 292 L CB -0.387 41.687 42.059 0.026 0.000 0.919 292 L HN 0.821 nan 8.230 nan 0.000 0.443 293 D N -0.739 119.520 120.400 -0.234 0.000 2.183 293 D HA -0.133 4.515 4.640 0.013 0.000 0.203 293 D C 2.150 178.323 176.300 -0.210 0.000 0.969 293 D CA 0.605 54.505 54.000 -0.167 0.000 0.842 293 D CB 0.317 41.047 40.800 -0.118 0.000 0.957 293 D HN -0.004 nan 8.370 nan 0.000 0.484 294 V N 0.560 120.284 119.914 -0.317 0.000 2.332 294 V HA -0.266 3.861 4.120 0.013 0.000 0.248 294 V C 2.379 178.289 176.094 -0.307 0.000 1.055 294 V CA 1.216 63.335 62.300 -0.302 0.000 1.038 294 V CB -0.409 31.194 31.823 -0.368 0.000 0.651 294 V HN 0.353 nan 8.190 nan 0.000 0.450 295 M N -0.321 119.018 119.600 -0.436 0.000 2.132 295 M HA -0.131 4.357 4.480 0.013 0.000 0.263 295 M C 2.182 178.370 176.300 -0.186 0.000 1.065 295 M CA 1.588 56.620 55.300 -0.447 0.000 1.122 295 M CB -1.221 30.924 32.600 -0.759 0.000 1.365 295 M HN 0.342 nan 8.290 nan 0.000 0.411 296 K N 0.393 120.715 120.400 -0.129 0.000 2.044 296 K HA -0.201 4.127 4.320 0.013 0.000 0.210 296 K C 1.730 178.301 176.600 -0.047 0.000 1.049 296 K CA 1.371 57.629 56.287 -0.049 0.000 0.927 296 K CB 0.102 32.576 32.500 -0.044 0.000 0.713 296 K HN 0.200 nan 8.250 nan 0.000 0.443 297 E N 0.790 120.947 120.200 -0.072 0.000 2.152 297 E HA -0.156 4.202 4.350 0.013 0.000 0.192 297 E C 1.967 178.551 176.600 -0.027 0.000 0.983 297 E CA 0.547 56.917 56.400 -0.049 0.000 0.818 297 E CB -0.209 29.457 29.700 -0.057 0.000 0.758 297 E HN 0.245 nan 8.360 nan 0.000 0.467 298 L N 0.849 122.048 121.223 -0.040 0.000 2.093 298 L HA -0.071 4.277 4.340 0.013 0.000 0.208 298 L C 2.126 179.013 176.870 0.028 0.000 1.085 298 L CA 1.192 56.043 54.840 0.018 0.000 0.755 298 L CB -0.339 41.713 42.059 -0.011 0.000 0.904 298 L HN 0.017 nan 8.230 nan 0.000 0.435 299 I N -0.590 119.985 120.570 0.010 0.000 2.226 299 I HA -0.318 3.860 4.170 0.013 0.000 0.245 299 I C 2.490 178.573 176.117 -0.057 0.000 1.100 299 I CA 1.739 63.041 61.300 0.003 0.000 1.374 299 I CB -0.710 37.320 38.000 0.050 0.000 1.057 299 I HN 0.497 nan 8.210 nan 0.000 0.413 300 T N -0.315 114.212 114.554 -0.045 0.000 2.788 300 T HA -0.151 4.207 4.350 0.013 0.000 0.268 300 T C 1.866 176.507 174.700 -0.098 0.000 1.044 300 T CA 1.085 63.146 62.100 -0.065 0.000 1.139 300 T CB -0.684 68.156 68.868 -0.046 0.000 0.867 300 T HN 0.281 nan 8.240 nan 0.000 0.454 301 L N 0.920 122.109 121.223 -0.056 0.000 2.056 301 L HA 0.061 4.408 4.340 0.013 0.000 0.207 301 L C 3.387 180.114 176.870 -0.238 0.000 1.078 301 L CA 1.203 56.042 54.840 -0.001 0.000 0.749 301 L CB -0.809 41.377 42.059 0.211 0.000 0.901 301 L HN 0.410 nan 8.230 nan 0.000 0.433 302 A N 0.137 122.639 122.820 -0.530 0.000 1.902 302 A HA -0.213 4.115 4.320 0.013 0.000 0.217 302 A C 2.327 179.531 177.584 -0.633 0.000 1.181 302 A CA 1.651 52.953 52.037 -1.224 0.000 0.623 302 A CB -0.303 18.273 19.000 -0.707 0.000 0.818 302 A HN 0.315 nan 8.150 nan 0.000 0.443 303 K N -1.112 119.097 120.400 -0.318 0.000 2.103 303 K HA -0.101 4.226 4.320 0.013 0.000 0.204 303 K C 2.171 178.665 176.600 -0.176 0.000 1.052 303 K CA 1.128 57.300 56.287 -0.192 0.000 0.945 303 K CB -0.467 31.962 32.500 -0.119 0.000 0.722 303 K HN 0.592 nan 8.250 nan 0.000 0.443 304 C N 0.869 120.042 119.300 -0.210 0.000 2.462 304 C HA -0.089 4.378 4.460 0.013 0.000 0.278 304 C C 2.453 177.308 174.990 -0.226 0.000 1.253 304 C CA 0.752 59.625 59.018 -0.243 0.000 1.713 304 C CB -0.788 26.737 27.740 -0.359 0.000 2.049 304 C HN 0.450 nan 8.230 nan 0.000 0.477 305 H N 0.059 119.096 119.070 -0.055 0.000 2.551 305 H HA 0.172 4.736 4.556 0.013 0.000 0.266 305 H C 0.307 175.666 175.328 0.050 0.000 0.964 305 H CA 0.965 57.047 56.048 0.056 0.000 1.180 305 H CB -0.267 29.645 29.762 0.250 0.000 1.408 305 H HN 0.653 nan 8.280 nan 0.000 0.563 306 E N -0.019 120.185 120.200 0.006 0.000 2.554 306 E HA -0.174 4.183 4.350 0.013 0.000 0.186 306 E C -1.175 175.495 176.600 0.117 0.000 1.411 306 E CA 0.265 56.663 56.400 -0.002 0.000 0.678 306 E CB -1.752 27.968 29.700 0.033 0.000 1.130 306 E HN 0.348 nan 8.360 nan 0.000 0.393 307 F N -1.462 118.524 119.950 0.059 0.000 2.626 307 F HA 0.706 5.240 4.527 0.012 0.000 0.311 307 F C -0.660 175.175 175.800 0.058 0.000 1.088 307 F CA -1.479 56.549 58.000 0.047 0.000 0.949 307 F CB 1.049 40.077 39.000 0.045 0.000 1.322 307 F HN -0.074 nan 8.300 nan 0.000 0.461 308 L N 2.442 123.853 121.223 0.314 0.000 2.399 308 L HA 0.529 4.876 4.340 0.013 0.000 0.265 308 L C -0.420 176.672 176.870 0.371 0.000 1.089 308 L CA -0.969 54.010 54.840 0.232 0.000 0.802 308 L CB 1.661 43.806 42.059 0.143 0.000 1.180 308 L HN 0.611 nan 8.230 nan 0.000 0.454 309 I N 2.011 122.768 120.570 0.311 0.000 2.339 309 I HA 0.210 4.388 4.170 0.013 0.000 0.290 309 I C -0.816 175.513 176.117 0.353 0.000 0.994 309 I CA -0.225 61.293 61.300 0.363 0.000 1.191 309 I CB 1.359 39.601 38.000 0.403 0.000 1.343 309 I HN 0.285 nan 8.210 nan 0.000 0.458 310 F N 7.167 127.193 119.950 0.127 0.000 2.403 310 F HA 0.456 4.990 4.527 0.012 0.000 0.355 310 F C -0.108 175.713 175.800 0.036 0.000 1.119 310 F CA -1.559 56.467 58.000 0.045 0.000 1.007 310 F CB 1.112 40.107 39.000 -0.010 0.000 1.194 310 F HN 0.400 nan 8.300 nan 0.000 0.443 311 E N 4.020 124.326 120.200 0.176 0.000 2.130 311 E HA 0.134 4.492 4.350 0.013 0.000 0.284 311 E C -0.922 175.514 176.600 -0.274 0.000 1.018 311 E CA -0.048 56.316 56.400 -0.060 0.000 0.817 311 E CB 0.530 30.237 29.700 0.011 0.000 1.078 311 E HN 0.491 nan 8.360 nan 0.000 0.396 312 D N 3.973 124.002 120.400 -0.617 0.000 2.713 312 D HA 0.066 4.714 4.640 0.013 0.000 0.229 312 D C 0.709 176.863 176.300 -0.242 0.000 1.136 312 D CA -0.124 53.517 54.000 -0.599 0.000 1.010 312 D CB 0.026 40.262 40.800 -0.940 0.000 1.084 312 D HN 0.363 nan 8.370 nan 0.000 0.495 313 R N 1.860 122.202 120.500 -0.263 0.000 2.153 313 R HA 0.065 4.412 4.340 0.013 0.000 0.218 313 R C 0.402 176.464 176.300 -0.397 0.000 1.072 313 R CA 0.581 56.431 56.100 -0.417 0.000 0.990 313 R CB -0.220 29.567 30.300 -0.855 0.000 0.889 313 R HN 0.144 nan 8.270 nan 0.000 0.452 314 K N 0.598 120.830 120.400 -0.280 0.000 3.257 314 K HA -0.191 4.137 4.320 0.013 0.000 0.270 314 K C -0.995 175.545 176.600 -0.100 0.000 0.984 314 K CA 0.491 56.663 56.287 -0.191 0.000 0.739 314 K CB -2.081 30.343 32.500 -0.127 0.000 1.351 314 K HN 0.108 nan 8.250 nan 0.000 0.463 315 F N 0.665 120.605 119.950 -0.016 0.000 2.623 315 F HA -0.066 4.467 4.527 0.011 0.000 0.386 315 F C 1.407 177.245 175.800 0.063 0.000 1.068 315 F CA 1.108 59.112 58.000 0.007 0.000 1.265 315 F CB 0.485 39.452 39.000 -0.054 0.000 1.026 315 F HN 0.363 nan 8.300 nan 0.000 0.568 316 A N 2.057 125.036 122.820 0.266 0.000 2.602 316 A HA 0.233 4.560 4.320 0.013 0.000 0.238 316 A C -0.385 177.283 177.584 0.141 0.000 0.863 316 A CA -0.430 51.735 52.037 0.213 0.000 1.148 316 A CB -0.178 18.965 19.000 0.237 0.000 1.227 316 A HN 0.603 nan 8.150 nan 0.000 0.460 317 D N 0.071 120.553 120.400 0.137 0.000 2.621 317 D HA 0.509 5.157 4.640 0.013 0.000 0.255 317 D C 0.490 176.826 176.300 0.061 0.000 1.122 317 D CA -0.402 53.653 54.000 0.092 0.000 1.096 317 D CB 1.550 42.412 40.800 0.102 0.000 1.282 317 D HN 0.444 nan 8.370 nan 0.000 0.619 318 I N -1.473 119.121 120.570 0.041 0.000 2.892 318 I HA 0.262 4.439 4.170 0.013 0.000 0.287 318 I C 1.493 177.614 176.117 0.008 0.000 1.205 318 I CA -0.264 61.049 61.300 0.020 0.000 1.409 318 I CB 0.474 38.484 38.000 0.016 0.000 1.367 318 I HN 0.386 nan 8.210 nan 0.000 0.597 319 G N 3.512 112.305 108.800 -0.011 0.000 2.469 319 G HA2 -0.343 3.625 3.960 0.013 0.000 0.219 319 G HA3 -0.343 3.625 3.960 0.013 0.000 0.219 319 G C 1.334 176.217 174.900 -0.029 0.000 1.150 319 G CA 1.191 46.272 45.100 -0.032 0.000 0.763 319 G HN 0.942 nan 8.290 nan 0.000 0.561 320 N N -0.154 118.538 118.700 -0.014 0.000 2.166 320 N HA -0.114 4.633 4.740 0.013 0.000 0.186 320 N C 2.114 177.623 175.510 -0.001 0.000 1.019 320 N CA 1.700 54.744 53.050 -0.010 0.000 0.856 320 N CB -0.051 38.434 38.487 -0.004 0.000 0.993 320 N HN 0.270 nan 8.380 nan 0.000 0.426 321 T N 0.897 115.459 114.554 0.013 0.000 2.732 321 T HA -0.081 4.277 4.350 0.013 0.000 0.261 321 T C 2.081 176.808 174.700 0.044 0.000 1.040 321 T CA 1.465 63.585 62.100 0.034 0.000 1.145 321 T CB -0.355 68.543 68.868 0.049 0.000 0.866 321 T HN 0.313 nan 8.240 nan 0.000 0.427 322 V N 2.376 122.305 119.914 0.025 0.000 2.490 322 V HA -0.212 3.916 4.120 0.013 0.000 0.250 322 V C 2.345 178.376 176.094 -0.105 0.000 1.061 322 V CA 2.011 64.299 62.300 -0.019 0.000 1.064 322 V CB -1.085 30.672 31.823 -0.110 0.000 0.670 322 V HN 0.609 nan 8.190 nan 0.000 0.461 323 K N 1.302 121.660 120.400 -0.071 0.000 2.063 323 K HA -0.227 4.101 4.320 0.013 0.000 0.208 323 K C 2.138 178.739 176.600 0.002 0.000 1.048 323 K CA 2.058 58.318 56.287 -0.045 0.000 0.928 323 K CB -0.531 31.938 32.500 -0.052 0.000 0.713 323 K HN 0.494 nan 8.250 nan 0.000 0.442 324 K N 0.773 121.185 120.400 0.019 0.000 2.097 324 K HA -0.115 4.213 4.320 0.013 0.000 0.205 324 K C 2.359 179.018 176.600 0.099 0.000 1.050 324 K CA 1.656 57.969 56.287 0.042 0.000 0.938 324 K CB -0.085 32.437 32.500 0.037 0.000 0.718 324 K HN 0.355 nan 8.250 nan 0.000 0.442 325 Q N -0.397 119.495 119.800 0.154 0.000 2.224 325 Q HA -0.168 4.179 4.340 0.013 0.000 0.203 325 Q C 1.786 178.045 176.000 0.433 0.000 0.970 325 Q CA 1.163 57.142 55.803 0.294 0.000 0.865 325 Q CB -0.085 28.899 28.738 0.411 0.000 0.922 325 Q HN 0.312 nan 8.270 nan 0.000 0.445 326 Y N 1.098 121.448 120.300 0.083 0.000 2.243 326 Y HA -0.071 4.487 4.550 0.014 0.000 0.293 326 Y C 1.948 177.861 175.900 0.021 0.000 1.124 326 Y CA 1.312 59.419 58.100 0.012 0.000 1.159 326 Y CB 0.102 38.332 38.460 -0.383 0.000 1.008 326 Y HN 0.040 nan 8.280 nan 0.000 0.527 327 E N -0.544 119.651 120.200 -0.008 0.000 2.190 327 E HA 0.143 4.501 4.350 0.013 0.000 0.191 327 E C 1.208 177.805 176.600 -0.005 0.000 0.978 327 E CA 0.568 56.898 56.400 -0.116 0.000 0.839 327 E CB -0.081 29.546 29.700 -0.121 0.000 0.787 327 E HN 0.454 nan 8.360 nan 0.000 0.473 328 G N -0.733 108.099 108.800 0.054 0.000 3.122 328 G HA2 0.513 4.481 3.960 0.013 0.000 0.180 328 G HA3 0.513 4.481 3.960 0.013 0.000 0.180 328 G C 0.269 175.216 174.900 0.078 0.000 1.279 328 G CA -0.171 44.963 45.100 0.056 0.000 0.987 328 G HN 0.454 nan 8.290 nan 0.000 0.589 329 G N -1.160 107.663 108.800 0.039 0.000 2.645 329 G HA2 -0.199 3.769 3.960 0.013 0.000 0.246 329 G HA3 -0.199 3.769 3.960 0.013 0.000 0.246 329 G C 0.858 175.742 174.900 -0.027 0.000 1.322 329 G CA 0.087 45.180 45.100 -0.011 0.000 0.898 329 G HN 0.722 nan 8.290 nan 0.000 0.573 330 I N -0.209 120.260 120.570 -0.168 0.000 2.406 330 I HA 0.023 4.200 4.170 0.013 0.000 0.249 330 I C 2.698 178.823 176.117 0.014 0.000 1.122 330 I CA 1.554 62.770 61.300 -0.140 0.000 1.431 330 I CB -0.854 36.965 38.000 -0.301 0.000 1.087 330 I HN 0.398 nan 8.210 nan 0.000 0.424 331 F N 1.538 121.512 119.950 0.040 0.000 2.367 331 F HA 0.005 4.539 4.527 0.012 0.000 0.298 331 F C 1.233 177.297 175.800 0.441 0.000 1.094 331 F CA -0.042 57.993 58.000 0.059 0.000 1.409 331 F CB -0.746 38.215 39.000 -0.065 0.000 1.064 331 F HN 0.012 nan 8.300 nan 0.000 0.528 332 K N 0.609 121.261 120.400 0.421 0.000 3.490 332 K HA -0.251 4.077 4.320 0.013 0.000 0.273 332 K C 1.023 177.726 176.600 0.172 0.000 0.916 332 K CA 0.198 56.657 56.287 0.287 0.000 0.718 332 K CB -1.848 30.824 32.500 0.285 0.000 1.477 332 K HN 0.371 nan 8.250 nan 0.000 0.452 333 I N 0.166 120.780 120.570 0.075 0.000 2.208 333 I HA -0.324 3.854 4.170 0.013 0.000 0.245 333 I C 2.444 178.149 176.117 -0.686 0.000 1.097 333 I CA 1.811 62.849 61.300 -0.437 0.000 1.363 333 I CB -0.249 37.742 38.000 -0.016 0.000 1.051 333 I HN 0.556 nan 8.210 nan 0.000 0.413 334 A N -0.403 122.163 122.820 -0.423 0.000 2.121 334 A HA -0.130 4.198 4.320 0.013 0.000 0.218 334 A C 2.352 179.745 177.584 -0.319 0.000 1.154 334 A CA 1.646 53.347 52.037 -0.559 0.000 0.679 334 A CB -0.466 17.898 19.000 -1.059 0.000 0.795 334 A HN 0.389 nan 8.150 nan 0.000 0.458 335 S N -1.279 114.288 115.700 -0.221 0.000 2.527 335 S HA -0.019 4.459 4.470 0.013 0.000 0.222 335 S C 1.220 175.904 174.600 0.140 0.000 0.985 335 S CA 0.789 58.989 58.200 0.001 0.000 0.921 335 S CB -0.297 62.986 63.200 0.138 0.000 0.772 335 S HN 1.020 nan 8.310 nan 0.000 0.529 336 W N -0.532 120.834 121.300 0.110 0.000 2.340 336 W HA 0.572 5.239 4.660 0.013 0.000 0.250 336 W C -0.081 176.520 176.519 0.137 0.000 0.952 336 W CA -0.274 57.141 57.345 0.117 0.000 1.219 336 W CB -0.100 29.437 29.460 0.129 0.000 0.921 336 W HN 0.082 nan 8.180 nan 0.000 0.603 337 A N 2.820 125.498 122.820 -0.237 0.000 2.276 337 A HA 0.263 4.591 4.320 0.013 0.000 0.300 337 A C 0.988 178.617 177.584 0.074 0.000 1.235 337 A CA -0.064 51.942 52.037 -0.052 0.000 0.867 337 A CB 0.482 19.279 19.000 -0.338 0.000 1.137 337 A HN 0.137 nan 8.150 nan 0.000 0.527 338 D N 1.656 122.142 120.400 0.145 0.000 2.117 338 D HA -0.057 4.590 4.640 0.013 0.000 0.197 338 D C 0.306 176.650 176.300 0.073 0.000 0.987 338 D CA 1.502 55.572 54.000 0.116 0.000 0.829 338 D CB 0.139 41.006 40.800 0.113 0.000 0.961 338 D HN 0.502 nan 8.370 nan 0.000 0.460 339 L N 0.380 121.647 121.223 0.074 0.000 2.370 339 L HA 0.405 4.753 4.340 0.013 0.000 0.266 339 L C -0.176 176.763 176.870 0.114 0.000 1.002 339 L CA -0.904 53.916 54.840 -0.032 0.000 0.818 339 L CB 2.647 44.573 42.059 -0.222 0.000 1.325 339 L HN -0.211 nan 8.230 nan 0.000 0.418 340 V N -1.197 118.727 119.914 0.015 0.000 3.158 340 V HA 0.750 4.878 4.120 0.013 0.000 0.311 340 V C -1.231 174.881 176.094 0.031 0.000 1.181 340 V CA -0.732 61.657 62.300 0.150 0.000 1.054 340 V CB 2.086 34.000 31.823 0.153 0.000 1.085 340 V HN 0.898 nan 8.190 nan 0.000 0.446 341 N N 0.241 119.034 118.700 0.155 0.000 2.380 341 N HA 0.886 5.633 4.740 0.013 0.000 0.290 341 N C -0.863 174.678 175.510 0.051 0.000 1.236 341 N CA -0.252 52.818 53.050 0.033 0.000 0.780 341 N CB 2.136 40.685 38.487 0.103 0.000 1.438 341 N HN 1.535 nan 8.380 nan 0.000 0.491 342 A N -0.038 122.768 122.820 -0.023 0.000 2.488 342 A HA 0.469 4.796 4.320 0.013 0.000 0.298 342 A C -1.237 176.332 177.584 -0.024 0.000 1.044 342 A CA -0.717 51.338 52.037 0.031 0.000 0.693 342 A CB 0.846 19.880 19.000 0.057 0.000 1.272 342 A HN 0.727 nan 8.150 nan 0.000 0.402 343 H N 1.291 120.418 119.070 0.094 0.000 2.629 343 H HA 0.239 4.803 4.556 0.013 0.000 0.357 343 H C 1.436 176.803 175.328 0.066 0.000 1.121 343 H CA 1.000 57.113 56.048 0.109 0.000 1.406 343 H CB 1.694 31.533 29.762 0.128 0.000 1.456 343 H HN 0.658 nan 8.280 nan 0.000 0.579 344 V N 0.752 120.781 119.914 0.192 0.000 3.650 344 V HA -0.013 4.115 4.120 0.013 0.000 0.271 344 V C 2.031 178.087 176.094 -0.063 0.000 1.281 344 V CA 0.366 62.651 62.300 -0.025 0.000 1.120 344 V CB -0.414 31.300 31.823 -0.182 0.000 0.856 344 V HN 0.458 nan 8.190 nan 0.000 0.443 345 V N 2.253 122.215 119.914 0.079 0.000 2.453 345 V HA -0.097 4.031 4.120 0.013 0.000 0.252 345 V C 0.435 176.557 176.094 0.046 0.000 1.068 345 V CA 2.845 65.206 62.300 0.103 0.000 1.070 345 V CB -1.024 30.912 31.823 0.188 0.000 0.664 345 V HN 0.621 nan 8.190 nan 0.000 0.461 346 P HA 0.253 nan 4.420 nan 0.000 0.237 346 P C 0.641 177.943 177.300 0.003 0.000 1.178 346 P CA 1.201 64.317 63.100 0.026 0.000 0.766 346 P CB -0.446 31.275 31.700 0.035 0.000 0.876 347 G N -0.032 108.757 108.800 -0.019 0.000 2.757 347 G HA2 -0.189 3.778 3.960 0.013 0.000 0.638 347 G HA3 -0.189 3.778 3.960 0.013 0.000 0.638 347 G C 0.919 175.793 174.900 -0.042 0.000 1.344 347 G CA -0.070 45.012 45.100 -0.031 0.000 0.855 347 G HN 0.194 nan 8.290 nan 0.000 0.537 348 S N -0.747 114.928 115.700 -0.042 0.000 2.507 348 S HA 0.131 4.608 4.470 0.013 0.000 0.235 348 S C 2.495 177.025 174.600 -0.117 0.000 0.988 348 S CA 1.596 59.740 58.200 -0.094 0.000 0.944 348 S CB -0.231 62.962 63.200 -0.013 0.000 0.762 348 S HN 2.192 nan 8.310 nan 0.000 0.526 349 G N 1.246 110.013 108.800 -0.055 0.000 2.479 349 G HA2 -0.142 3.825 3.960 0.013 0.000 0.220 349 G HA3 -0.142 3.825 3.960 0.013 0.000 0.220 349 G C 1.357 176.217 174.900 -0.067 0.000 1.115 349 G CA 0.707 45.777 45.100 -0.050 0.000 0.757 349 G HN 0.479 nan 8.290 nan 0.000 0.560 350 V N 0.380 120.257 119.914 -0.062 0.000 2.343 350 V HA -0.165 3.963 4.120 0.013 0.000 0.247 350 V C 2.907 178.943 176.094 -0.098 0.000 1.051 350 V CA 2.050 64.317 62.300 -0.056 0.000 1.036 350 V CB -0.134 31.685 31.823 -0.006 0.000 0.654 350 V HN 0.224 nan 8.190 nan 0.000 0.451 351 V N -0.230 119.598 119.914 -0.143 0.000 2.379 351 V HA -0.191 3.937 4.120 0.013 0.000 0.245 351 V C 2.437 178.439 176.094 -0.154 0.000 1.044 351 V CA 2.166 64.378 62.300 -0.147 0.000 1.036 351 V CB -0.735 30.898 31.823 -0.317 0.000 0.664 351 V HN 0.524 nan 8.190 nan 0.000 0.453 352 K N 0.655 120.948 120.400 -0.178 0.000 2.032 352 K HA -0.143 4.185 4.320 0.013 0.000 0.209 352 K C 2.278 178.807 176.600 -0.117 0.000 1.048 352 K CA 1.682 57.910 56.287 -0.098 0.000 0.927 352 K CB -0.759 31.718 32.500 -0.039 0.000 0.712 352 K HN 0.537 nan 8.250 nan 0.000 0.441 353 G N 1.419 110.152 108.800 -0.112 0.000 2.421 353 G HA2 -0.233 3.734 3.960 0.013 0.000 0.216 353 G HA3 -0.233 3.734 3.960 0.013 0.000 0.216 353 G C 1.506 176.312 174.900 -0.157 0.000 1.171 353 G CA 0.670 45.701 45.100 -0.114 0.000 0.775 353 G HN 0.089 nan 8.290 nan 0.000 0.543 354 L N -0.144 120.957 121.223 -0.202 0.000 2.046 354 L HA -0.139 4.208 4.340 0.013 0.000 0.208 354 L C 2.995 179.622 176.870 -0.405 0.000 1.077 354 L CA 1.561 56.257 54.840 -0.239 0.000 0.747 354 L CB -0.502 41.411 42.059 -0.243 0.000 0.896 354 L HN 0.320 nan 8.230 nan 0.000 0.432 355 Q N 0.307 119.711 119.800 -0.659 0.000 2.152 355 Q HA -0.261 4.087 4.340 0.013 0.000 0.206 355 Q C 1.985 177.668 176.000 -0.529 0.000 0.985 355 Q CA 1.715 56.914 55.803 -1.006 0.000 0.863 355 Q CB 0.044 28.488 28.738 -0.490 0.000 0.904 355 Q HN 0.506 nan 8.270 nan 0.000 0.422 356 E N -0.910 119.110 120.200 -0.300 0.000 2.204 356 E HA -0.160 4.197 4.350 0.013 0.000 0.195 356 E C 1.818 178.302 176.600 -0.194 0.000 0.990 356 E CA 1.277 57.560 56.400 -0.195 0.000 0.821 356 E CB 0.256 29.878 29.700 -0.129 0.000 0.750 356 E HN 0.246 nan 8.360 nan 0.000 0.477 357 V N -0.275 119.516 119.914 -0.205 0.000 2.575 357 V HA 0.004 4.132 4.120 0.013 0.000 0.242 357 V C 2.192 178.124 176.094 -0.271 0.000 1.045 357 V CA 1.504 63.667 62.300 -0.229 0.000 1.065 357 V CB -0.028 31.645 31.823 -0.251 0.000 0.717 357 V HN 0.321 nan 8.190 nan 0.000 0.467 358 G N -0.222 108.449 108.800 -0.214 0.000 2.403 358 G HA2 -0.111 3.856 3.960 0.013 0.000 0.216 358 G HA3 -0.111 3.856 3.960 0.013 0.000 0.216 358 G C 1.577 176.430 174.900 -0.078 0.000 1.154 358 G CA 0.538 45.617 45.100 -0.035 0.000 0.784 358 G HN 0.392 nan 8.290 nan 0.000 0.538 359 L N 0.838 121.918 121.223 -0.238 0.000 1.994 359 L HA -0.044 4.303 4.340 0.013 0.000 0.208 359 L C 0.206 176.974 176.870 -0.169 0.000 1.071 359 L CA 1.237 56.018 54.840 -0.099 0.000 0.745 359 L CB -1.153 40.839 42.059 -0.111 0.000 0.892 359 L HN 0.165 nan 8.230 nan 0.000 0.431 360 P HA -0.174 nan 4.420 nan 0.000 0.217 360 P C 1.499 178.421 177.300 -0.630 0.000 1.148 360 P CA 1.432 64.347 63.100 -0.309 0.000 0.828 360 P CB 0.062 31.641 31.700 -0.202 0.000 0.783 361 L N -2.732 118.210 121.223 -0.467 0.000 2.611 361 L HA 0.138 4.486 4.340 0.013 0.000 0.229 361 L C -0.017 176.685 176.870 -0.281 0.000 1.137 361 L CA 0.060 54.657 54.840 -0.405 0.000 0.901 361 L CB -1.167 40.773 42.059 -0.199 0.000 1.098 361 L HN 0.172 nan 8.230 nan 0.000 0.456 362 H N -1.855 117.266 119.070 0.085 0.000 2.903 362 H HA -0.119 4.444 4.556 0.013 0.000 0.285 362 H C 0.221 175.675 175.328 0.210 0.000 1.231 362 H CA -0.050 56.073 56.048 0.124 0.000 1.135 362 H CB -1.272 28.529 29.762 0.065 0.000 1.328 362 H HN 0.202 nan 8.280 nan 0.000 0.388 363 R N 0.655 121.339 120.500 0.307 0.000 2.691 363 R HA 0.780 5.128 4.340 0.013 0.000 0.259 363 R C 0.949 177.421 176.300 0.286 0.000 1.048 363 R CA -0.131 56.158 56.100 0.315 0.000 1.086 363 R CB 1.259 31.779 30.300 0.367 0.000 1.166 363 R HN 0.272 nan 8.270 nan 0.000 0.526 364 G N -1.055 107.709 108.800 -0.060 0.000 2.569 364 G HA2 0.521 4.489 3.960 0.013 0.000 0.300 364 G HA3 0.521 4.489 3.960 0.013 0.000 0.300 364 G C -1.361 173.079 174.900 -0.767 0.000 1.269 364 G CA -0.321 44.426 45.100 -0.589 0.000 0.959 364 G HN 0.562 nan 8.290 nan 0.000 0.478 365 C N 0.481 119.126 119.300 -1.091 0.000 2.626 365 C HA 0.810 5.278 4.460 0.013 0.000 0.310 365 C C -0.624 173.984 174.990 -0.637 0.000 1.191 365 C CA -0.713 57.778 59.018 -0.878 0.000 1.517 365 C CB 0.252 27.283 27.740 -1.181 0.000 2.102 365 C HN 0.624 nan 8.230 nan 0.000 0.479 366 L N 5.453 126.377 121.223 -0.499 0.000 2.322 366 L HA 0.592 4.940 4.340 0.013 0.000 0.281 366 L C -0.519 176.163 176.870 -0.314 0.000 1.014 366 L CA -0.460 54.106 54.840 -0.457 0.000 0.815 366 L CB 1.309 43.079 42.059 -0.481 0.000 1.247 366 L HN 0.486 nan 8.230 nan 0.000 0.421 367 L N 4.044 125.085 121.223 -0.304 0.000 2.307 367 L HA 0.472 4.820 4.340 0.013 0.000 0.282 367 L C -0.187 176.706 176.870 0.038 0.000 1.051 367 L CA -0.622 54.148 54.840 -0.117 0.000 0.804 367 L CB 1.919 43.919 42.059 -0.098 0.000 1.197 367 L HN 0.499 nan 8.230 nan 0.000 0.431 368 I N 2.782 123.381 120.570 0.049 0.000 2.329 368 I HA 0.082 4.259 4.170 0.013 0.000 0.295 368 I C 1.057 177.313 176.117 0.230 0.000 1.109 368 I CA 0.215 61.579 61.300 0.107 0.000 1.297 368 I CB 1.216 39.207 38.000 -0.015 0.000 1.433 368 I HN 0.793 nan 8.210 nan 0.000 0.509 369 A N 5.585 128.531 122.820 0.211 0.000 1.997 369 A HA 0.202 4.530 4.320 0.013 0.000 0.212 369 A C 0.709 178.396 177.584 0.173 0.000 1.178 369 A CA 0.693 52.835 52.037 0.175 0.000 0.698 369 A CB 0.202 19.212 19.000 0.017 0.000 0.842 369 A HN 0.668 nan 8.150 nan 0.000 0.458 370 E N -1.455 118.823 120.200 0.131 0.000 2.408 370 E HA 0.641 4.998 4.350 0.013 0.000 0.275 370 E C -1.395 175.253 176.600 0.081 0.000 0.935 370 E CA -0.555 55.896 56.400 0.084 0.000 0.775 370 E CB 1.935 31.663 29.700 0.047 0.000 1.277 370 E HN 0.249 nan 8.360 nan 0.000 0.455 371 M N 0.770 120.397 119.600 0.045 0.000 2.662 371 M HA 0.235 4.723 4.480 0.013 0.000 0.310 371 M C 0.586 176.893 176.300 0.011 0.000 1.204 371 M CA -0.638 54.687 55.300 0.041 0.000 0.891 371 M CB 2.091 34.716 32.600 0.042 0.000 1.732 371 M HN 0.636 nan 8.290 nan 0.000 0.467 372 S N -1.027 114.675 115.700 0.004 0.000 2.558 372 S HA 0.076 4.554 4.470 0.013 0.000 0.217 372 S C 0.520 175.086 174.600 -0.057 0.000 0.975 372 S CA -0.252 57.934 58.200 -0.023 0.000 0.912 372 S CB -0.438 62.745 63.200 -0.028 0.000 0.776 372 S HN 0.696 nan 8.310 nan 0.000 0.526 373 S N 1.340 117.010 115.700 -0.049 0.000 2.616 373 S HA 0.473 4.951 4.470 0.013 0.000 0.277 373 S C -0.089 174.475 174.600 -0.060 0.000 1.234 373 S CA -0.675 57.485 58.200 -0.066 0.000 1.028 373 S CB 0.671 63.840 63.200 -0.052 0.000 0.988 373 S HN 0.200 nan 8.310 nan 0.000 0.522 374 T N 2.000 116.516 114.554 -0.063 0.000 2.867 374 T HA 0.467 4.825 4.350 0.013 0.000 0.297 374 T C 1.440 176.110 174.700 -0.050 0.000 0.989 374 T CA 0.858 62.926 62.100 -0.053 0.000 1.159 374 T CB -0.003 68.835 68.868 -0.049 0.000 0.928 374 T HN 1.502 nan 8.240 nan 0.000 0.538 375 G N 2.854 111.625 108.800 -0.049 0.000 2.176 375 G HA2 -0.286 3.681 3.960 0.013 0.000 0.253 375 G HA3 -0.286 3.681 3.960 0.013 0.000 0.253 375 G C 0.453 175.312 174.900 -0.069 0.000 0.979 375 G CA 0.159 45.227 45.100 -0.053 0.000 0.641 375 G HN 1.010 nan 8.290 nan 0.000 0.530 376 S N -0.271 115.386 115.700 -0.071 0.000 2.642 376 S HA 0.198 4.676 4.470 0.013 0.000 0.308 376 S C 1.654 176.178 174.600 -0.128 0.000 1.255 376 S CA 0.479 58.622 58.200 -0.094 0.000 1.057 376 S CB 0.124 63.280 63.200 -0.073 0.000 0.785 376 S HN 0.585 nan 8.310 nan 0.000 0.500 377 L N 4.024 125.128 121.223 -0.199 0.000 2.592 377 L HA 0.260 4.607 4.340 0.013 0.000 0.227 377 L C 1.433 178.046 176.870 -0.428 0.000 1.127 377 L CA 0.010 54.697 54.840 -0.256 0.000 0.884 377 L CB -0.390 41.515 42.059 -0.256 0.000 1.065 377 L HN 0.745 nan 8.230 nan 0.000 0.457 378 A N 1.249 123.819 122.820 -0.416 0.000 3.056 378 A HA 0.427 4.755 4.320 0.013 0.000 0.274 378 A C 0.505 178.051 177.584 -0.064 0.000 1.661 378 A CA -0.042 51.749 52.037 -0.409 0.000 1.363 378 A CB -0.884 18.016 19.000 -0.167 0.000 1.139 378 A HN 0.328 nan 8.150 nan 0.000 0.598 379 T N -3.160 111.376 114.554 -0.030 0.000 2.883 379 T HA 0.764 5.122 4.350 0.013 0.000 0.296 379 T C 0.758 175.498 174.700 0.066 0.000 1.117 379 T CA 0.167 62.278 62.100 0.019 0.000 1.006 379 T CB 1.241 70.099 68.868 -0.018 0.000 1.191 379 T HN 2.003 nan 8.240 nan 0.000 0.508 380 G N 1.699 110.525 108.800 0.043 0.000 2.622 380 G HA2 -0.337 3.631 3.960 0.013 0.000 0.307 380 G HA3 -0.337 3.631 3.960 0.013 0.000 0.307 380 G C 0.517 175.454 174.900 0.062 0.000 1.226 380 G CA 0.893 46.018 45.100 0.042 0.000 0.997 380 G HN 0.828 nan 8.290 nan 0.000 0.551 381 D N -0.627 119.813 120.400 0.066 0.000 2.218 381 D HA -0.028 4.619 4.640 0.013 0.000 0.204 381 D C 1.848 178.201 176.300 0.088 0.000 0.976 381 D CA 1.682 55.718 54.000 0.061 0.000 0.853 381 D CB -0.218 40.613 40.800 0.051 0.000 0.939 381 D HN 0.465 nan 8.370 nan 0.000 0.481 382 Y N 1.311 121.611 120.300 -0.001 0.000 2.163 382 Y HA -0.235 4.315 4.550 -0.001 0.000 0.288 382 Y C 2.334 178.236 175.900 0.004 0.000 1.136 382 Y CA 1.778 59.881 58.100 0.005 0.000 1.147 382 Y CB -0.223 38.240 38.460 0.006 0.000 0.987 382 Y HN -0.108 nan 8.280 nan 0.000 0.509 383 T N 0.614 115.306 114.554 0.230 0.000 2.708 383 T HA -0.176 4.182 4.350 0.013 0.000 0.266 383 T C 1.814 176.510 174.700 -0.006 0.000 1.037 383 T CA 1.791 63.956 62.100 0.109 0.000 1.146 383 T CB -0.238 68.667 68.868 0.063 0.000 0.865 383 T HN 0.338 nan 8.240 nan 0.000 0.435 384 R N 1.063 121.562 120.500 -0.003 0.000 2.096 384 R HA 0.035 4.382 4.340 0.013 0.000 0.235 384 R C 2.798 179.079 176.300 -0.032 0.000 1.127 384 R CA 1.189 57.275 56.100 -0.023 0.000 0.968 384 R CB -0.463 29.834 30.300 -0.006 0.000 0.861 384 R HN 0.362 nan 8.270 nan 0.000 0.440 385 A N 1.398 124.186 122.820 -0.054 0.000 1.902 385 A HA -0.112 4.216 4.320 0.013 0.000 0.217 385 A C 2.396 179.931 177.584 -0.082 0.000 1.181 385 A CA 1.639 53.627 52.037 -0.082 0.000 0.623 385 A CB -0.601 18.307 19.000 -0.153 0.000 0.818 385 A HN 0.390 nan 8.150 nan 0.000 0.443 386 A N -0.511 122.247 122.820 -0.103 0.000 1.902 386 A HA -0.014 4.314 4.320 0.013 0.000 0.217 386 A C 2.229 179.867 177.584 0.090 0.000 1.181 386 A CA 1.828 53.852 52.037 -0.021 0.000 0.623 386 A CB -0.952 18.062 19.000 0.023 0.000 0.818 386 A HN 0.401 nan 8.150 nan 0.000 0.443 387 V N 0.074 119.995 119.914 0.013 0.000 2.295 387 V HA -0.279 3.848 4.120 0.013 0.000 0.246 387 V C 2.639 178.785 176.094 0.086 0.000 1.049 387 V CA 2.251 64.565 62.300 0.024 0.000 1.024 387 V CB -0.851 30.899 31.823 -0.122 0.000 0.648 387 V HN 0.521 nan 8.190 nan 0.000 0.447 388 R N -0.759 119.773 120.500 0.054 0.000 2.081 388 R HA -0.156 4.192 4.340 0.013 0.000 0.235 388 R C 2.354 178.715 176.300 0.101 0.000 1.131 388 R CA 1.873 58.016 56.100 0.071 0.000 0.960 388 R CB -0.395 29.931 30.300 0.044 0.000 0.856 388 R HN 0.447 nan 8.270 nan 0.000 0.436 389 M N 0.186 119.840 119.600 0.090 0.000 2.117 389 M HA -0.157 4.331 4.480 0.013 0.000 0.262 389 M C 2.258 178.670 176.300 0.186 0.000 1.065 389 M CA 1.808 57.193 55.300 0.142 0.000 1.114 389 M CB -0.098 32.526 32.600 0.039 0.000 1.361 389 M HN 0.249 nan 8.290 nan 0.000 0.408 390 A N 0.027 122.884 122.820 0.061 0.000 1.877 390 A HA -0.203 4.125 4.320 0.013 0.000 0.216 390 A C 1.809 179.486 177.584 0.154 0.000 1.186 390 A CA 1.934 53.926 52.037 -0.076 0.000 0.620 390 A CB -0.787 17.877 19.000 -0.559 0.000 0.822 390 A HN 0.624 nan 8.150 nan 0.000 0.443 391 E N -0.357 119.976 120.200 0.220 0.000 2.153 391 E HA -0.167 4.191 4.350 0.013 0.000 0.194 391 E C 1.689 178.405 176.600 0.193 0.000 0.988 391 E CA 1.236 57.847 56.400 0.352 0.000 0.811 391 E CB -0.095 29.787 29.700 0.304 0.000 0.746 391 E HN 0.735 nan 8.360 nan 0.000 0.466 392 E N -0.562 119.708 120.200 0.117 0.000 2.478 392 E HA -0.035 4.322 4.350 0.013 0.000 0.194 392 E C 0.159 176.586 176.600 -0.289 0.000 1.045 392 E CA 0.373 56.737 56.400 -0.060 0.000 0.868 392 E CB 0.263 29.916 29.700 -0.077 0.000 0.885 392 E HN 0.325 nan 8.360 nan 0.000 0.505 393 H N -1.098 118.034 119.070 0.103 0.000 2.562 393 H HA 0.100 4.662 4.556 0.011 0.000 0.249 393 H C 1.101 176.518 175.328 0.148 0.000 1.195 393 H CA -0.075 56.040 56.048 0.111 0.000 0.938 393 H CB 0.592 30.412 29.762 0.097 0.000 1.891 393 H HN 0.031 nan 8.280 nan 0.000 0.595 394 S N -0.120 115.704 115.700 0.206 0.000 2.555 394 S HA -0.182 4.296 4.470 0.013 0.000 0.230 394 S C 1.722 176.445 174.600 0.206 0.000 0.978 394 S CA 0.875 59.203 58.200 0.214 0.000 0.934 394 S CB 0.007 63.290 63.200 0.137 0.000 0.766 394 S HN 0.739 nan 8.310 nan 0.000 0.533 395 E N -0.432 119.895 120.200 0.212 0.000 2.338 395 E HA -0.106 4.251 4.350 0.013 0.000 0.197 395 E C 1.379 178.243 176.600 0.441 0.000 1.007 395 E CA 0.798 57.354 56.400 0.260 0.000 0.849 395 E CB -0.277 29.526 29.700 0.171 0.000 0.774 395 E HN 0.649 nan 8.360 nan 0.000 0.506 396 F N 0.864 120.908 119.950 0.157 0.000 2.577 396 F HA 0.241 4.775 4.527 0.012 0.000 0.282 396 F C 0.281 176.011 175.800 -0.117 0.000 0.957 396 F CA -0.334 57.696 58.000 0.050 0.000 1.168 396 F CB 0.840 39.867 39.000 0.044 0.000 0.958 396 F HN -0.270 nan 8.300 nan 0.000 0.702 397 V N 3.518 123.354 119.914 -0.131 0.000 2.455 397 V HA 0.142 4.269 4.120 0.013 0.000 0.273 397 V C 1.170 177.136 176.094 -0.213 0.000 1.045 397 V CA 0.390 62.498 62.300 -0.321 0.000 0.976 397 V CB 0.833 32.531 31.823 -0.207 0.000 0.993 397 V HN 0.233 nan 8.190 nan 0.000 0.475 398 V N 2.133 121.822 119.914 -0.375 0.000 3.578 398 V HA 0.798 4.925 4.120 0.013 0.000 0.290 398 V C 0.719 176.717 176.094 -0.161 0.000 1.376 398 V CA 0.931 63.100 62.300 -0.217 0.000 1.083 398 V CB -0.232 31.383 31.823 -0.347 0.000 0.911 398 V HN 1.089 nan 8.190 nan 0.000 0.433 399 G N 0.037 108.520 108.800 -0.528 0.000 2.398 399 G HA2 0.379 4.346 3.960 0.013 0.000 0.251 399 G HA3 0.379 4.346 3.960 0.013 0.000 0.251 399 G C -1.701 172.463 174.900 -1.226 0.000 1.277 399 G CA -0.448 44.114 45.100 -0.897 0.000 0.927 399 G HN 0.205 nan 8.290 nan 0.000 0.477 400 F N -0.120 119.631 119.950 -0.331 0.000 2.588 400 F HA 0.677 5.214 4.527 0.015 0.000 0.310 400 F C -0.054 175.667 175.800 -0.132 0.000 1.082 400 F CA -1.066 56.798 58.000 -0.227 0.000 0.929 400 F CB 2.008 40.901 39.000 -0.178 0.000 1.254 400 F HN 0.203 nan 8.300 nan 0.000 0.455 401 I N 2.664 123.296 120.570 0.104 0.000 2.352 401 I HA 0.455 4.633 4.170 0.013 0.000 0.290 401 I C 0.079 176.291 176.117 0.159 0.000 1.036 401 I CA -0.036 61.332 61.300 0.114 0.000 1.336 401 I CB 0.248 38.301 38.000 0.088 0.000 1.407 401 I HN 0.716 nan 8.210 nan 0.000 0.497 402 S N 3.076 118.869 115.700 0.155 0.000 2.615 402 S HA 0.591 5.069 4.470 0.013 0.000 0.269 402 S C 0.346 175.005 174.600 0.097 0.000 1.161 402 S CA -0.295 57.979 58.200 0.123 0.000 0.817 402 S CB 1.405 64.683 63.200 0.130 0.000 1.131 402 S HN 0.625 nan 8.310 nan 0.000 0.467 403 G N -0.144 108.691 108.800 0.060 0.000 2.838 403 G HA2 0.491 4.459 3.960 0.013 0.000 0.210 403 G HA3 0.491 4.459 3.960 0.013 0.000 0.210 403 G C 0.095 175.012 174.900 0.029 0.000 1.153 403 G CA 0.225 45.353 45.100 0.046 0.000 0.778 403 G HN 0.835 nan 8.290 nan 0.000 0.539 404 S N -1.634 114.069 115.700 0.004 0.000 2.625 404 S HA 0.449 4.927 4.470 0.013 0.000 0.271 404 S C -0.690 173.812 174.600 -0.164 0.000 1.161 404 S CA -0.900 57.268 58.200 -0.054 0.000 0.820 404 S CB 1.948 65.115 63.200 -0.055 0.000 1.137 404 S HN 0.283 nan 8.310 nan 0.000 0.470 405 R N 1.285 121.599 120.500 -0.310 0.000 2.480 405 R HA 0.169 4.517 4.340 0.013 0.000 0.303 405 R C 0.777 176.877 176.300 -0.333 0.000 0.985 405 R CA 0.324 56.038 56.100 -0.644 0.000 1.051 405 R CB -0.008 30.045 30.300 -0.411 0.000 0.935 405 R HN 0.570 nan 8.270 nan 0.000 0.410 406 V N -0.017 119.752 119.914 -0.242 0.000 3.612 406 V HA 0.237 4.364 4.120 0.013 0.000 0.268 406 V C 0.372 176.395 176.094 -0.118 0.000 1.365 406 V CA 0.167 62.360 62.300 -0.178 0.000 1.044 406 V CB 0.952 32.575 31.823 -0.333 0.000 0.820 406 V HN 0.492 nan 8.190 nan 0.000 0.444 407 S N 0.213 115.976 115.700 0.105 0.000 2.503 407 S HA 0.625 5.102 4.470 0.013 0.000 0.301 407 S C 0.388 175.142 174.600 0.258 0.000 1.087 407 S CA -0.647 57.678 58.200 0.209 0.000 1.042 407 S CB 1.679 65.140 63.200 0.434 0.000 1.043 407 S HN 0.208 nan 8.310 nan 0.000 0.489 408 M N 2.776 122.490 119.600 0.190 0.000 2.561 408 M HA 0.203 4.691 4.480 0.013 0.000 0.238 408 M C -0.011 176.393 176.300 0.174 0.000 1.131 408 M CA 0.530 55.919 55.300 0.149 0.000 1.046 408 M CB -0.876 31.777 32.600 0.087 0.000 1.532 408 M HN 0.502 nan 8.290 nan 0.000 0.497 409 K N 1.822 122.371 120.400 0.249 0.000 2.258 409 K HA 0.182 4.510 4.320 0.013 0.000 0.284 409 K C -1.589 175.103 176.600 0.153 0.000 1.051 409 K CA -1.368 55.016 56.287 0.161 0.000 0.923 409 K CB 1.227 33.799 32.500 0.119 0.000 1.046 409 K HN -0.075 nan 8.250 nan 0.000 0.474 410 P HA -0.044 nan 4.420 nan 0.000 0.236 410 P C 0.032 177.363 177.300 0.053 0.000 1.177 410 P CA 0.767 63.930 63.100 0.104 0.000 0.773 410 P CB 0.450 32.196 31.700 0.077 0.000 0.878 411 E N -0.423 119.728 120.200 -0.082 0.000 2.268 411 E HA -0.005 4.353 4.350 0.013 0.000 0.195 411 E C 0.363 176.860 176.600 -0.172 0.000 0.995 411 E CA 0.548 56.844 56.400 -0.173 0.000 0.836 411 E CB -0.587 28.917 29.700 -0.327 0.000 0.763 411 E HN 0.365 nan 8.360 nan 0.000 0.491 412 F N 0.474 120.437 119.950 0.022 0.000 2.394 412 F HA 0.285 4.821 4.527 0.015 0.000 0.340 412 F C 0.405 176.143 175.800 -0.103 0.000 1.105 412 F CA -1.092 56.859 58.000 -0.083 0.000 1.124 412 F CB 0.739 39.714 39.000 -0.043 0.000 1.145 412 F HN -0.208 nan 8.300 nan 0.000 0.505 413 L N 3.167 124.402 121.223 0.020 0.000 2.375 413 L HA 0.330 4.677 4.340 0.013 0.000 0.271 413 L C -0.790 175.971 176.870 -0.182 0.000 1.107 413 L CA -0.542 54.279 54.840 -0.033 0.000 0.806 413 L CB 0.732 42.741 42.059 -0.083 0.000 1.146 413 L HN 0.561 nan 8.230 nan 0.000 0.447 414 H N 2.617 121.779 119.070 0.153 0.000 2.539 414 H HA 0.554 5.117 4.556 0.011 0.000 0.332 414 H C -1.123 174.257 175.328 0.086 0.000 1.031 414 H CA -0.506 55.635 56.048 0.155 0.000 1.206 414 H CB 1.333 31.191 29.762 0.160 0.000 1.446 414 H HN 0.219 nan 8.280 nan 0.000 0.496 415 L N 2.921 124.231 121.223 0.144 0.000 2.341 415 L HA 0.484 4.831 4.340 0.013 0.000 0.278 415 L C -0.021 176.925 176.870 0.126 0.000 1.005 415 L CA -0.275 54.626 54.840 0.101 0.000 0.818 415 L CB 1.964 44.041 42.059 0.031 0.000 1.259 415 L HN 0.630 nan 8.230 nan 0.000 0.418 416 T N 4.311 118.936 114.554 0.119 0.000 2.815 416 T HA 0.542 4.899 4.350 0.013 0.000 0.289 416 T C -2.597 172.163 174.700 0.100 0.000 1.000 416 T CA -1.058 61.108 62.100 0.110 0.000 0.958 416 T CB 1.838 70.771 68.868 0.108 0.000 0.944 416 T HN 0.306 nan 8.240 nan 0.000 0.442 417 P HA 0.522 nan 4.420 nan 0.000 0.287 417 P C 0.383 177.739 177.300 0.093 0.000 1.296 417 P CA -0.259 62.892 63.100 0.086 0.000 0.811 417 P CB 0.670 32.415 31.700 0.075 0.000 1.211 418 G N -1.764 107.106 108.800 0.117 0.000 2.291 418 G HA2 -0.068 3.899 3.960 0.013 0.000 0.271 418 G HA3 -0.068 3.899 3.960 0.013 0.000 0.271 418 G C -0.583 174.505 174.900 0.313 0.000 1.099 418 G CA -0.227 44.953 45.100 0.133 0.000 0.919 418 G HN 0.470 nan 8.290 nan 0.000 0.496 419 V N 1.271 121.390 119.914 0.342 0.000 2.531 419 V HA 0.835 4.962 4.120 0.013 0.000 0.301 419 V C 0.166 176.311 176.094 0.086 0.000 1.034 419 V CA 0.011 62.448 62.300 0.227 0.000 0.865 419 V CB 1.790 33.691 31.823 0.130 0.000 0.995 419 V HN 0.956 nan 8.190 nan 0.000 0.424 420 Q N 3.898 123.746 119.800 0.081 0.000 2.534 420 Q HA 0.569 4.917 4.340 0.013 0.000 0.290 420 Q C -0.517 175.577 176.000 0.156 0.000 0.991 420 Q CA -0.929 54.909 55.803 0.059 0.000 0.783 420 Q CB 1.985 30.474 28.738 -0.416 0.000 1.470 420 Q HN 0.393 nan 8.270 nan 0.000 0.406 421 L N -0.247 121.057 121.223 0.136 0.000 2.093 421 L HA 0.003 4.351 4.340 0.013 0.000 0.208 421 L C 0.627 177.494 176.870 -0.005 0.000 1.085 421 L CA 1.085 55.911 54.840 -0.024 0.000 0.755 421 L CB -0.153 41.793 42.059 -0.189 0.000 0.904 421 L HN 0.615 nan 8.230 nan 0.000 0.435 422 E N 0.295 120.491 120.200 -0.007 0.000 2.248 422 E HA 0.414 4.772 4.350 0.013 0.000 0.272 422 E C -0.273 176.349 176.600 0.036 0.000 1.008 422 E CA -0.324 56.078 56.400 0.004 0.000 0.856 422 E CB 1.483 31.179 29.700 -0.007 0.000 1.120 422 E HN 0.070 nan 8.360 nan 0.000 0.397 423 A N 0.984 123.835 122.820 0.052 0.000 2.445 423 A HA 0.563 4.891 4.320 0.013 0.000 0.242 423 A C 0.626 178.278 177.584 0.114 0.000 1.075 423 A CA 0.896 52.984 52.037 0.086 0.000 0.777 423 A CB 0.221 19.258 19.000 0.062 0.000 1.013 423 A HN 0.661 nan 8.150 nan 0.000 0.493 424 G N -0.762 108.145 108.800 0.178 0.000 2.351 424 G HA2 0.610 4.577 3.960 0.013 0.000 0.279 424 G HA3 0.610 4.577 3.960 0.013 0.000 0.279 424 G C -0.336 174.715 174.900 0.253 0.000 1.297 424 G CA 0.163 45.385 45.100 0.204 0.000 0.886 424 G HN 2.030 nan 8.290 nan 0.000 0.493 425 G N -1.031 107.899 108.800 0.216 0.000 2.731 425 G HA2 0.747 4.714 3.960 0.013 0.000 0.309 425 G HA3 0.747 4.714 3.960 0.013 0.000 0.309 425 G C -1.525 173.439 174.900 0.107 0.000 1.273 425 G CA 0.837 45.949 45.100 0.021 0.000 0.798 425 G HN 1.308 nan 8.290 nan 0.000 0.509 426 D N -2.161 118.231 120.400 -0.012 0.000 2.689 426 D HA 0.274 4.922 4.640 0.013 0.000 0.255 426 D C 0.640 176.941 176.300 0.001 0.000 1.113 426 D CA -0.604 53.417 54.000 0.035 0.000 1.115 426 D CB 0.626 41.450 40.800 0.041 0.000 1.334 426 D HN 0.333 nan 8.370 nan 0.000 0.621 427 N N -0.523 118.180 118.700 0.006 0.000 2.398 427 N HA -0.006 4.742 4.740 0.013 0.000 0.188 427 N C 0.349 175.850 175.510 -0.015 0.000 1.122 427 N CA 0.172 53.220 53.050 -0.003 0.000 0.866 427 N CB -0.049 38.440 38.487 0.003 0.000 0.970 427 N HN 0.451 nan 8.380 nan 0.000 0.462 428 L N -0.448 120.761 121.223 -0.024 0.000 3.255 428 L HA 0.427 4.774 4.340 0.013 0.000 0.293 428 L C 0.837 177.679 176.870 -0.046 0.000 1.302 428 L CA -0.146 54.675 54.840 -0.031 0.000 0.977 428 L CB 0.471 42.514 42.059 -0.028 0.000 1.390 428 L HN 0.245 nan 8.230 nan 0.000 0.588 429 G N -0.169 108.598 108.800 -0.056 0.000 2.175 429 G HA2 -0.323 3.645 3.960 0.013 0.000 0.244 429 G HA3 -0.323 3.645 3.960 0.013 0.000 0.244 429 G C 0.247 175.082 174.900 -0.108 0.000 0.982 429 G CA 0.048 45.106 45.100 -0.070 0.000 0.641 429 G HN 0.403 nan 8.290 nan 0.000 0.527 430 Q N 1.042 120.754 119.800 -0.146 0.000 2.337 430 Q HA 0.589 4.937 4.340 0.013 0.000 0.270 430 Q C 0.259 176.034 176.000 -0.376 0.000 1.002 430 Q CA 0.627 56.270 55.803 -0.267 0.000 0.888 430 Q CB 0.330 28.881 28.738 -0.311 0.000 1.222 430 Q HN 0.585 nan 8.270 nan 0.000 0.400 431 Q N 2.596 122.154 119.800 -0.403 0.000 2.365 431 Q HA 0.441 4.788 4.340 0.013 0.000 0.269 431 Q C -1.357 174.401 176.000 -0.403 0.000 1.061 431 Q CA -0.762 54.840 55.803 -0.333 0.000 0.816 431 Q CB 1.730 30.384 28.738 -0.141 0.000 1.325 431 Q HN 0.590 nan 8.270 nan 0.000 0.446 432 Y N 0.675 120.988 120.300 0.023 0.000 2.446 432 Y HA 0.462 5.021 4.550 0.014 0.000 0.338 432 Y C -0.232 175.690 175.900 0.037 0.000 1.055 432 Y CA -0.772 57.347 58.100 0.033 0.000 1.101 432 Y CB 1.753 40.237 38.460 0.041 0.000 1.221 432 Y HN 0.611 nan 8.280 nan 0.000 0.460 433 N N -0.715 118.125 118.700 0.233 0.000 2.405 433 N HA 0.563 5.310 4.740 0.013 0.000 0.285 433 N C -1.298 174.303 175.510 0.151 0.000 1.262 433 N CA -0.972 52.167 53.050 0.149 0.000 0.773 433 N CB 1.682 40.230 38.487 0.101 0.000 1.490 433 N HN 0.568 nan 8.380 nan 0.000 0.486 434 S N -0.141 115.626 115.700 0.112 0.000 2.632 434 S HA 0.395 4.873 4.470 0.013 0.000 0.271 434 S C -1.924 172.746 174.600 0.116 0.000 1.260 434 S CA -0.962 57.303 58.200 0.109 0.000 1.010 434 S CB 1.699 64.939 63.200 0.068 0.000 0.965 434 S HN 0.299 nan 8.310 nan 0.000 0.534 435 P HA -0.150 nan 4.420 nan 0.000 0.215 435 P C 1.668 179.027 177.300 0.099 0.000 1.153 435 P CA 1.245 64.428 63.100 0.139 0.000 0.853 435 P CB 0.018 31.817 31.700 0.165 0.000 0.788 436 Q N -0.344 119.499 119.800 0.071 0.000 2.084 436 Q HA -0.259 4.089 4.340 0.013 0.000 0.202 436 Q C 2.210 178.237 176.000 0.045 0.000 0.978 436 Q CA 1.672 57.505 55.803 0.050 0.000 0.844 436 Q CB -0.276 28.480 28.738 0.031 0.000 0.898 436 Q HN 0.071 nan 8.270 nan 0.000 0.426 437 E N -0.204 120.025 120.200 0.049 0.000 2.051 437 E HA -0.168 4.189 4.350 0.013 0.000 0.192 437 E C 1.878 178.506 176.600 0.047 0.000 0.991 437 E CA 1.917 58.343 56.400 0.043 0.000 0.799 437 E CB -0.257 29.472 29.700 0.047 0.000 0.748 437 E HN 0.349 nan 8.360 nan 0.000 0.449 438 V N -0.965 118.988 119.914 0.066 0.000 2.379 438 V HA -0.088 4.039 4.120 0.013 0.000 0.245 438 V C 2.201 178.336 176.094 0.069 0.000 1.044 438 V CA 1.355 63.696 62.300 0.068 0.000 1.036 438 V CB -0.470 31.406 31.823 0.088 0.000 0.664 438 V HN 0.188 nan 8.190 nan 0.000 0.453 439 I N 1.811 122.431 120.570 0.085 0.000 2.339 439 I HA 0.113 4.290 4.170 0.013 0.000 0.245 439 I C 2.730 178.884 176.117 0.062 0.000 1.096 439 I CA 1.715 63.074 61.300 0.098 0.000 1.408 439 I CB -1.907 36.174 38.000 0.134 0.000 1.092 439 I HN 0.420 nan 8.210 nan 0.000 0.423 440 G N 1.448 110.273 108.800 0.042 0.000 2.424 440 G HA2 -0.151 3.817 3.960 0.013 0.000 0.214 440 G HA3 -0.151 3.817 3.960 0.013 0.000 0.214 440 G C 1.672 176.572 174.900 0.000 0.000 1.202 440 G CA 0.361 45.468 45.100 0.011 0.000 0.793 440 G HN 0.197 nan 8.290 nan 0.000 0.534 441 K N 0.411 120.815 120.400 0.007 0.000 2.166 441 K HA 0.158 4.485 4.320 0.013 0.000 0.201 441 K C 2.306 178.903 176.600 -0.006 0.000 1.052 441 K CA 0.388 56.673 56.287 -0.002 0.000 0.969 441 K CB -0.172 32.329 32.500 0.003 0.000 0.761 441 K HN 0.209 nan 8.250 nan 0.000 0.459 442 R N -0.048 120.452 120.500 0.000 0.000 2.300 442 R HA 0.094 4.442 4.340 0.013 0.000 0.199 442 R C 0.613 176.892 176.300 -0.035 0.000 0.920 442 R CA 0.564 56.655 56.100 -0.014 0.000 1.046 442 R CB 0.241 30.540 30.300 -0.000 0.000 0.984 442 R HN 0.361 nan 8.270 nan 0.000 0.493 443 G N 1.268 110.058 108.800 -0.017 0.000 2.160 443 G HA2 -0.289 3.678 3.960 0.013 0.000 0.251 443 G HA3 -0.289 3.678 3.960 0.013 0.000 0.251 443 G C 0.082 174.970 174.900 -0.020 0.000 1.008 443 G CA 0.396 45.482 45.100 -0.023 0.000 0.724 443 G HN 0.307 nan 8.290 nan 0.000 0.514 444 S N -0.373 115.341 115.700 0.023 0.000 2.608 444 S HA 0.412 4.889 4.470 0.013 0.000 0.261 444 S C 1.061 175.774 174.600 0.188 0.000 1.314 444 S CA 0.003 58.261 58.200 0.096 0.000 0.992 444 S CB 0.925 64.192 63.200 0.112 0.000 0.935 444 S HN 0.284 nan 8.310 nan 0.000 0.564 445 D N 0.047 120.597 120.400 0.250 0.000 2.338 445 D HA 0.269 4.917 4.640 0.013 0.000 0.224 445 D C 0.150 176.557 176.300 0.179 0.000 0.967 445 D CA 0.868 55.039 54.000 0.286 0.000 0.896 445 D CB 0.348 41.311 40.800 0.270 0.000 1.028 445 D HN 0.309 nan 8.370 nan 0.000 0.493 446 I N 1.698 122.340 120.570 0.121 0.000 2.533 446 I HA 0.263 4.441 4.170 0.013 0.000 0.290 446 I C -0.437 175.738 176.117 0.097 0.000 1.056 446 I CA -1.013 60.329 61.300 0.071 0.000 1.057 446 I CB 2.800 40.805 38.000 0.008 0.000 1.240 446 I HN -0.171 nan 8.210 nan 0.000 0.423 447 I N 4.144 124.773 120.570 0.099 0.000 2.428 447 I HA 0.565 4.743 4.170 0.013 0.000 0.296 447 I C -0.775 175.375 176.117 0.055 0.000 0.985 447 I CA -0.429 60.926 61.300 0.093 0.000 1.260 447 I CB 1.361 39.431 38.000 0.118 0.000 1.389 447 I HN 0.387 nan 8.210 nan 0.000 0.484 448 I N 6.426 127.025 120.570 0.048 0.000 2.330 448 I HA 0.409 4.586 4.170 0.013 0.000 0.289 448 I C -0.743 175.353 176.117 -0.034 0.000 1.001 448 I CA -0.733 60.579 61.300 0.020 0.000 1.193 448 I CB 1.703 39.739 38.000 0.059 0.000 1.345 448 I HN 0.387 nan 8.210 nan 0.000 0.461 449 V N 5.803 125.646 119.914 -0.118 0.000 2.525 449 V HA 0.543 4.670 4.120 0.013 0.000 0.299 449 V C 0.535 176.510 176.094 -0.198 0.000 1.034 449 V CA -0.335 61.822 62.300 -0.237 0.000 0.863 449 V CB 1.348 32.840 31.823 -0.551 0.000 0.999 449 V HN 0.923 nan 8.190 nan 0.000 0.423 450 G N 3.259 111.977 108.800 -0.136 0.000 2.529 450 G HA2 0.115 4.082 3.960 0.013 0.000 0.220 450 G HA3 0.115 4.082 3.960 0.013 0.000 0.220 450 G C 1.079 175.920 174.900 -0.098 0.000 1.976 450 G CA -0.149 44.897 45.100 -0.090 0.000 0.789 450 G HN 0.540 nan 8.290 nan 0.000 0.695 451 R N 0.360 120.829 120.500 -0.052 0.000 2.117 451 R HA -0.061 4.287 4.340 0.013 0.000 0.243 451 R C 2.660 178.907 176.300 -0.087 0.000 1.143 451 R CA 1.167 57.239 56.100 -0.046 0.000 0.968 451 R CB -0.582 29.719 30.300 0.003 0.000 0.863 451 R HN 0.403 nan 8.270 nan 0.000 0.444 452 G N 0.742 109.442 108.800 -0.168 0.000 2.475 452 G HA2 -0.253 3.714 3.960 0.013 0.000 0.220 452 G HA3 -0.253 3.714 3.960 0.013 0.000 0.220 452 G C 1.352 176.229 174.900 -0.038 0.000 1.125 452 G CA 0.953 45.967 45.100 -0.143 0.000 0.755 452 G HN 0.240 nan 8.290 nan 0.000 0.565 453 I N -0.036 120.456 120.570 -0.129 0.000 2.685 453 I HA 0.096 4.274 4.170 0.013 0.000 0.251 453 I C 2.291 178.389 176.117 -0.031 0.000 1.102 453 I CA -0.054 61.218 61.300 -0.046 0.000 1.442 453 I CB 0.043 37.983 38.000 -0.101 0.000 1.194 453 I HN -0.023 nan 8.210 nan 0.000 0.448 454 I N 0.522 121.060 120.570 -0.053 0.000 2.394 454 I HA -0.181 3.997 4.170 0.013 0.000 0.251 454 I C 2.336 178.441 176.117 -0.021 0.000 1.136 454 I CA 1.488 62.766 61.300 -0.037 0.000 1.425 454 I CB -1.182 36.793 38.000 -0.040 0.000 1.079 454 I HN 0.117 nan 8.210 nan 0.000 0.425 455 S N 0.667 116.356 115.700 -0.018 0.000 2.522 455 S HA 0.202 4.680 4.470 0.013 0.000 0.227 455 S C 1.181 175.780 174.600 -0.002 0.000 0.986 455 S CA 0.112 58.307 58.200 -0.008 0.000 0.929 455 S CB -0.207 62.989 63.200 -0.007 0.000 0.769 455 S HN 0.445 nan 8.310 nan 0.000 0.529 456 A N 1.122 123.945 122.820 0.004 0.000 2.425 456 A HA 0.657 4.984 4.320 0.013 0.000 0.242 456 A C 1.559 179.145 177.584 0.005 0.000 1.077 456 A CA 0.258 52.302 52.037 0.011 0.000 0.781 456 A CB -0.030 18.987 19.000 0.028 0.000 1.020 456 A HN 0.325 nan 8.150 nan 0.000 0.494 457 A N 0.806 123.628 122.820 0.004 0.000 1.858 457 A HA -0.047 4.280 4.320 0.013 0.000 0.216 457 A C 1.042 178.626 177.584 0.000 0.000 1.190 457 A CA 1.937 53.974 52.037 0.001 0.000 0.617 457 A CB -0.307 18.694 19.000 0.000 0.000 0.827 457 A HN 0.794 nan 8.150 nan 0.000 0.443 458 D N -1.464 118.938 120.400 0.002 0.000 2.443 458 D HA 0.438 5.085 4.640 0.013 0.000 0.221 458 D C 0.840 177.143 176.300 0.005 0.000 1.097 458 D CA -0.390 53.611 54.000 0.001 0.000 0.865 458 D CB 0.791 41.591 40.800 0.001 0.000 1.034 458 D HN 0.030 nan 8.370 nan 0.000 0.511 459 R N 2.142 122.642 120.500 -0.001 0.000 2.148 459 R HA 0.005 4.352 4.340 0.013 0.000 0.223 459 R C 1.733 178.031 176.300 -0.002 0.000 1.088 459 R CA 0.422 56.521 56.100 -0.002 0.000 0.985 459 R CB -0.258 30.031 30.300 -0.018 0.000 0.880 459 R HN 0.390 nan 8.270 nan 0.000 0.451 460 L N 1.043 122.261 121.223 -0.009 0.000 2.027 460 L HA -0.095 4.253 4.340 0.013 0.000 0.206 460 L C 2.040 178.911 176.870 0.001 0.000 1.074 460 L CA 1.937 56.769 54.840 -0.012 0.000 0.745 460 L CB -0.672 41.377 42.059 -0.017 0.000 0.898 460 L HN 0.262 nan 8.230 nan 0.000 0.433 461 E N -0.575 119.628 120.200 0.005 0.000 2.077 461 E HA -0.234 4.123 4.350 0.013 0.000 0.193 461 E C 2.039 178.652 176.600 0.022 0.000 0.989 461 E CA 1.192 57.596 56.400 0.007 0.000 0.800 461 E CB -0.156 29.544 29.700 0.001 0.000 0.746 461 E HN 0.596 nan 8.360 nan 0.000 0.452 462 A N 1.285 124.131 122.820 0.043 0.000 1.902 462 A HA -0.101 4.226 4.320 0.013 0.000 0.217 462 A C 2.428 180.123 177.584 0.184 0.000 1.181 462 A CA 1.843 53.943 52.037 0.105 0.000 0.623 462 A CB -0.833 18.244 19.000 0.128 0.000 0.818 462 A HN 0.430 nan 8.150 nan 0.000 0.443 463 A N -0.516 122.370 122.820 0.111 0.000 1.908 463 A HA -0.172 4.156 4.320 0.013 0.000 0.218 463 A C 1.977 179.621 177.584 0.101 0.000 1.181 463 A CA 1.755 53.852 52.037 0.100 0.000 0.627 463 A CB -0.433 18.572 19.000 0.008 0.000 0.818 463 A HN 0.469 nan 8.150 nan 0.000 0.445 464 E N -0.382 119.850 120.200 0.054 0.000 2.072 464 E HA -0.159 4.199 4.350 0.013 0.000 0.191 464 E C 2.112 178.734 176.600 0.037 0.000 0.985 464 E CA 1.231 57.653 56.400 0.036 0.000 0.801 464 E CB -0.410 29.297 29.700 0.012 0.000 0.750 464 E HN 0.726 nan 8.360 nan 0.000 0.452 465 M N -0.445 119.161 119.600 0.010 0.000 2.080 465 M HA -0.210 4.278 4.480 0.013 0.000 0.260 465 M C 2.173 178.407 176.300 -0.109 0.000 1.068 465 M CA 1.571 56.826 55.300 -0.075 0.000 1.109 465 M CB -0.489 32.012 32.600 -0.165 0.000 1.342 465 M HN 0.110 nan 8.290 nan 0.000 0.405 466 Y N -0.330 119.982 120.300 0.021 0.000 2.200 466 Y HA -0.165 4.393 4.550 0.012 0.000 0.290 466 Y C 2.641 178.582 175.900 0.068 0.000 1.137 466 Y CA 1.554 59.674 58.100 0.035 0.000 1.163 466 Y CB -0.518 37.951 38.460 0.016 0.000 0.988 466 Y HN 0.173 nan 8.280 nan 0.000 0.518 467 R N 0.891 121.513 120.500 0.204 0.000 2.080 467 R HA -0.206 4.142 4.340 0.013 0.000 0.236 467 R C 2.044 178.470 176.300 0.210 0.000 1.137 467 R CA 2.013 58.218 56.100 0.176 0.000 0.943 467 R CB -0.180 30.177 30.300 0.095 0.000 0.846 467 R HN 0.258 nan 8.270 nan 0.000 0.431 468 K N -0.137 120.352 120.400 0.147 0.000 2.063 468 K HA -0.122 4.206 4.320 0.013 0.000 0.208 468 K C 2.130 178.838 176.600 0.179 0.000 1.048 468 K CA 1.444 57.830 56.287 0.165 0.000 0.928 468 K CB -0.171 32.382 32.500 0.090 0.000 0.713 468 K HN 0.263 nan 8.250 nan 0.000 0.442 469 A N 1.536 124.426 122.820 0.116 0.000 1.858 469 A HA -0.139 4.189 4.320 0.013 0.000 0.216 469 A C 2.392 180.069 177.584 0.156 0.000 1.190 469 A CA 1.968 54.061 52.037 0.094 0.000 0.617 469 A CB -0.793 18.220 19.000 0.022 0.000 0.827 469 A HN 0.341 nan 8.150 nan 0.000 0.443 470 A N -1.778 121.169 122.820 0.212 0.000 1.930 470 A HA -0.149 4.178 4.320 0.013 0.000 0.217 470 A C 2.116 179.878 177.584 0.296 0.000 1.175 470 A CA 1.261 53.441 52.037 0.239 0.000 0.627 470 A CB -0.789 18.363 19.000 0.254 0.000 0.815 470 A HN 0.842 nan 8.150 nan 0.000 0.443 471 W N 0.712 122.120 121.300 0.180 0.000 2.379 471 W HA -0.144 4.523 4.660 0.013 0.000 0.307 471 W C 1.916 178.572 176.519 0.227 0.000 1.200 471 W CA 2.024 59.514 57.345 0.242 0.000 1.297 471 W CB -0.062 29.510 29.460 0.188 0.000 1.140 471 W HN 0.481 nan 8.180 nan 0.000 0.507 472 E N 0.880 121.200 120.200 0.200 0.000 2.106 472 E HA -0.138 4.219 4.350 0.013 0.000 0.192 472 E C 2.176 178.762 176.600 -0.023 0.000 0.984 472 E CA 2.111 58.548 56.400 0.062 0.000 0.806 472 E CB -0.684 29.072 29.700 0.094 0.000 0.750 472 E HN 0.128 nan 8.360 nan 0.000 0.458 473 A N -0.128 122.710 122.820 0.029 0.000 1.908 473 A HA -0.202 4.126 4.320 0.013 0.000 0.218 473 A C 2.253 179.816 177.584 -0.036 0.000 1.181 473 A CA 1.703 53.747 52.037 0.011 0.000 0.627 473 A CB -1.099 17.938 19.000 0.061 0.000 0.818 473 A HN 0.567 nan 8.150 nan 0.000 0.445 474 Y N 0.505 120.696 120.300 -0.181 0.000 2.145 474 Y HA -0.148 4.409 4.550 0.012 0.000 0.286 474 Y C 1.868 177.527 175.900 -0.401 0.000 1.145 474 Y CA 1.838 59.748 58.100 -0.317 0.000 1.148 474 Y CB -0.451 37.752 38.460 -0.428 0.000 0.981 474 Y HN 0.187 nan 8.280 nan 0.000 0.507 475 L N -0.462 120.325 121.223 -0.727 0.000 2.083 475 L HA -0.227 4.121 4.340 0.013 0.000 0.209 475 L C 2.525 179.135 176.870 -0.434 0.000 1.083 475 L CA 1.513 55.925 54.840 -0.714 0.000 0.752 475 L CB -0.684 41.127 42.059 -0.413 0.000 0.899 475 L HN 0.216 nan 8.230 nan 0.000 0.433 476 S N -0.534 114.998 115.700 -0.279 0.000 2.355 476 S HA -0.198 4.280 4.470 0.013 0.000 0.222 476 S C 2.029 176.516 174.600 -0.188 0.000 1.031 476 S CA 1.168 59.261 58.200 -0.180 0.000 0.993 476 S CB -0.284 62.851 63.200 -0.107 0.000 0.859 476 S HN 0.353 nan 8.310 nan 0.000 0.453 477 R N 0.627 121.005 120.500 -0.204 0.000 2.105 477 R HA -0.091 4.257 4.340 0.013 0.000 0.239 477 R C 2.200 178.369 176.300 -0.219 0.000 1.135 477 R CA 1.208 57.205 56.100 -0.173 0.000 0.967 477 R CB -0.380 29.837 30.300 -0.137 0.000 0.861 477 R HN 0.314 nan 8.270 nan 0.000 0.442 478 L N 0.285 121.292 121.223 -0.360 0.000 2.156 478 L HA 0.150 4.498 4.340 0.013 0.000 0.208 478 L C 0.871 177.594 176.870 -0.246 0.000 1.095 478 L CA 1.781 56.401 54.840 -0.367 0.000 0.770 478 L CB -0.548 41.122 42.059 -0.649 0.000 0.914 478 L HN 0.504 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.666 108.800 -0.224 0.000 5.446 479 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 479 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 479 G CA 0.000 45.011 45.100 -0.148 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925