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 2p6n_1_B DATA FIRST_RESID 406 DATA SEQUENCE LDVIQEVEYV KEEAKMVYLL ECLQKTPPPV LIFAEKKADV DAIHEYLLLK DATA SEQUENCE GVEAVAIHGG KDQEERTKAI EAFREGKKDV LVATDVASKG LDFPAIQHVI DATA SEQUENCE NYDMPEEIEN YVHRIGRTGC SXXTGIATTF INKACDESVL MDLKALLLEA DATA SEQUENCE KQKVPPVLQV 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 406 L HA 0.000 nan 4.340 nan 0.000 0.249 406 L C 0.000 176.887 176.870 0.028 0.000 1.165 406 L CA 0.000 54.858 54.840 0.030 0.000 0.813 406 L CB 0.000 42.076 42.059 0.028 0.000 0.961 407 D N 1.106 121.522 120.400 0.027 0.000 3.035 407 D HA 0.358 4.998 4.640 -0.000 0.000 0.290 407 D C -0.913 175.403 176.300 0.026 0.000 1.360 407 D CA 0.272 54.287 54.000 0.025 0.000 0.862 407 D CB 0.524 41.337 40.800 0.022 0.000 1.078 407 D HN -0.008 nan 8.370 nan 0.000 0.487 408 V N 2.176 122.107 119.914 0.030 0.000 2.555 408 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 408 V C 0.592 176.709 176.094 0.038 0.000 1.038 408 V CA -1.091 61.228 62.300 0.033 0.000 0.887 408 V CB 2.132 33.974 31.823 0.031 0.000 0.991 408 V HN 0.175 nan 8.190 nan 0.000 0.434 409 I N 1.569 122.160 120.570 0.034 0.000 2.312 409 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 409 I C -0.284 175.870 176.117 0.062 0.000 1.031 409 I CA -0.263 61.061 61.300 0.041 0.000 1.293 409 I CB 0.763 38.778 38.000 0.024 0.000 1.403 409 I HN 0.644 nan 8.210 nan 0.000 0.484 410 Q N 6.344 126.196 119.800 0.087 0.000 2.331 410 Q HA 0.377 4.717 4.340 -0.000 0.000 0.257 410 Q C -0.979 175.102 176.000 0.135 0.000 0.957 410 Q CA -0.294 55.588 55.803 0.131 0.000 0.923 410 Q CB 1.712 30.559 28.738 0.182 0.000 1.212 410 Q HN 0.648 nan 8.270 nan 0.000 0.443 411 E N 2.403 122.695 120.200 0.153 0.000 2.376 411 E HA 0.225 4.575 4.350 -0.000 0.000 0.236 411 E C -0.993 175.724 176.600 0.194 0.000 0.962 411 E CA -0.350 56.144 56.400 0.156 0.000 0.768 411 E CB 1.356 31.146 29.700 0.150 0.000 1.236 411 E HN 0.272 nan 8.360 nan 0.000 0.431 412 V N 2.888 122.903 119.914 0.168 0.000 2.461 412 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 412 V C 0.118 176.317 176.094 0.174 0.000 1.047 412 V CA -0.039 62.358 62.300 0.161 0.000 0.955 412 V CB 1.122 32.997 31.823 0.087 0.000 0.988 412 V HN 0.548 nan 8.190 nan 0.000 0.471 413 E N 2.762 123.100 120.200 0.230 0.000 2.317 413 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 413 E C -1.293 175.411 176.600 0.173 0.000 0.885 413 E CA -0.763 55.770 56.400 0.220 0.000 0.760 413 E CB 1.823 31.710 29.700 0.311 0.000 1.227 413 E HN 0.536 nan 8.360 nan 0.000 0.434 414 Y N 2.953 123.250 120.300 -0.006 0.000 2.452 414 Y HA 0.482 5.032 4.550 -0.000 0.000 0.348 414 Y C -1.077 174.730 175.900 -0.155 0.000 0.985 414 Y CA -0.283 57.784 58.100 -0.055 0.000 1.214 414 Y CB 0.439 38.864 38.460 -0.059 0.000 1.136 414 Y HN 0.224 nan 8.280 nan 0.000 0.523 415 V N 7.192 126.837 119.914 -0.449 0.000 2.483 415 V HA 0.280 4.400 4.120 -0.000 0.000 0.297 415 V C -0.298 175.482 176.094 -0.523 0.000 1.027 415 V CA -1.481 60.529 62.300 -0.484 0.000 0.855 415 V CB 1.609 33.022 31.823 -0.683 0.000 0.995 415 V HN 0.631 nan 8.190 nan 0.000 0.424 416 K N 1.948 122.126 120.400 -0.371 0.000 2.355 416 K HA 0.084 4.404 4.320 -0.000 0.000 0.270 416 K C 1.176 177.627 176.600 -0.248 0.000 1.003 416 K CA 0.029 56.149 56.287 -0.279 0.000 0.957 416 K CB 0.729 33.166 32.500 -0.105 0.000 0.939 416 K HN 0.753 nan 8.250 nan 0.000 0.482 417 E N 2.102 122.184 120.200 -0.196 0.000 2.130 417 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 417 E C 0.986 177.519 176.600 -0.112 0.000 0.998 417 E CA 1.795 58.104 56.400 -0.152 0.000 0.806 417 E CB 0.105 29.749 29.700 -0.093 0.000 0.738 417 E HN 0.592 nan 8.360 nan 0.000 0.459 418 E N -0.661 119.484 120.200 -0.092 0.000 2.494 418 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 418 E C 0.969 177.519 176.600 -0.084 0.000 1.074 418 E CA 0.777 57.137 56.400 -0.067 0.000 0.867 418 E CB 0.411 30.084 29.700 -0.045 0.000 0.924 418 E HN 0.277 nan 8.360 nan 0.000 0.502 419 A N 0.959 123.700 122.820 -0.131 0.000 2.259 419 A HA 0.153 4.472 4.320 -0.000 0.000 0.213 419 A C 1.908 179.394 177.584 -0.164 0.000 1.209 419 A CA -0.062 51.888 52.037 -0.145 0.000 0.910 419 A CB 0.142 19.029 19.000 -0.190 0.000 0.946 419 A HN 0.067 nan 8.150 nan 0.000 0.497 420 K N -0.827 119.448 120.400 -0.207 0.000 2.097 420 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 420 K C 1.854 178.480 176.600 0.043 0.000 1.049 420 K CA 1.725 57.862 56.287 -0.251 0.000 0.933 420 K CB -0.212 32.068 32.500 -0.366 0.000 0.717 420 K HN 0.396 nan 8.250 nan 0.000 0.442 421 M N 0.342 119.962 119.600 0.033 0.000 2.064 421 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 421 M C 1.961 178.237 176.300 -0.039 0.000 1.073 421 M CA 1.410 56.672 55.300 -0.064 0.000 1.124 421 M CB -0.094 32.243 32.600 -0.439 0.000 1.326 421 M HN -0.126 nan 8.290 nan 0.000 0.410 422 V N -0.795 119.103 119.914 -0.027 0.000 2.380 422 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 422 V C 2.175 178.378 176.094 0.182 0.000 1.063 422 V CA 2.097 64.466 62.300 0.116 0.000 1.055 422 V CB -1.109 30.768 31.823 0.090 0.000 0.657 422 V HN 0.565 nan 8.190 nan 0.000 0.455 423 Y N -0.311 119.974 120.300 -0.025 0.000 2.220 423 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 423 Y C 2.360 178.336 175.900 0.127 0.000 1.129 423 Y CA 1.297 59.377 58.100 -0.033 0.000 1.161 423 Y CB 0.096 38.389 38.460 -0.278 0.000 0.997 423 Y HN 0.242 nan 8.280 nan 0.000 0.522 424 L N 0.485 121.839 121.223 0.219 0.000 2.013 424 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 424 L C 2.183 179.134 176.870 0.136 0.000 1.073 424 L CA 1.655 56.666 54.840 0.286 0.000 0.753 424 L CB -0.944 41.345 42.059 0.385 0.000 0.890 424 L HN 0.361 nan 8.230 nan 0.000 0.432 425 L N -0.716 120.613 121.223 0.176 0.000 2.013 425 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 425 L C 2.583 179.494 176.870 0.068 0.000 1.073 425 L CA 2.061 56.990 54.840 0.149 0.000 0.753 425 L CB -0.372 41.813 42.059 0.210 0.000 0.890 425 L HN 0.455 nan 8.230 nan 0.000 0.432 426 E N -1.177 119.042 120.200 0.031 0.000 2.072 426 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 426 E C 2.213 178.776 176.600 -0.061 0.000 0.985 426 E CA 1.507 57.904 56.400 -0.006 0.000 0.801 426 E CB -0.165 29.547 29.700 0.021 0.000 0.750 426 E HN 0.569 nan 8.360 nan 0.000 0.452 427 C N 0.850 120.048 119.300 -0.170 0.000 2.410 427 C HA -0.110 4.350 4.460 -0.000 0.000 0.281 427 C C 2.468 177.516 174.990 0.097 0.000 1.318 427 C CA 0.486 59.459 59.018 -0.075 0.000 1.776 427 C CB -0.968 26.723 27.740 -0.082 0.000 1.942 427 C HN 0.384 nan 8.230 nan 0.000 0.508 428 L N 0.253 121.512 121.223 0.060 0.000 2.362 428 L HA -0.149 4.191 4.340 -0.000 0.000 0.219 428 L C 2.556 179.481 176.870 0.091 0.000 1.134 428 L CA 1.041 55.932 54.840 0.086 0.000 0.807 428 L CB -0.623 41.464 42.059 0.046 0.000 0.927 428 L HN 0.387 nan 8.230 nan 0.000 0.447 429 Q N 0.342 120.177 119.800 0.059 0.000 2.472 429 Q HA -0.078 4.262 4.340 -0.000 0.000 0.208 429 Q C 1.706 177.721 176.000 0.026 0.000 0.958 429 Q CA 0.615 56.442 55.803 0.039 0.000 0.932 429 Q CB 0.053 28.809 28.738 0.029 0.000 1.007 429 Q HN 0.535 nan 8.270 nan 0.000 0.508 430 K N -0.006 120.407 120.400 0.021 0.000 2.442 430 K HA 0.008 4.328 4.320 -0.000 0.000 0.198 430 K C 0.419 176.975 176.600 -0.074 0.000 1.042 430 K CA 0.625 56.880 56.287 -0.053 0.000 0.958 430 K CB 0.313 32.717 32.500 -0.160 0.000 0.766 430 K HN -0.073 nan 8.250 nan 0.000 0.474 431 T N 0.735 115.276 114.554 -0.021 0.000 2.942 431 T HA 0.222 4.572 4.350 -0.000 0.000 0.327 431 T C -2.811 171.904 174.700 0.025 0.000 1.360 431 T CA -1.376 60.715 62.100 -0.014 0.000 1.055 431 T CB 2.131 70.983 68.868 -0.027 0.000 1.261 431 T HN -0.114 nan 8.240 nan 0.000 0.485 432 P HA 0.374 nan 4.420 nan 0.000 0.274 432 P C -2.701 174.617 177.300 0.030 0.000 1.237 432 P CA -1.330 61.781 63.100 0.019 0.000 0.793 432 P CB -0.342 31.361 31.700 0.006 0.000 0.977 433 P HA 0.233 nan 4.420 nan 0.000 0.274 433 P C -2.503 174.799 177.300 0.004 0.000 1.260 433 P CA -1.276 61.843 63.100 0.032 0.000 0.793 433 P CB -1.315 30.403 31.700 0.031 0.000 1.048 434 P HA 0.231 nan 4.420 nan 0.000 0.284 434 P C -0.763 176.597 177.300 0.099 0.000 1.258 434 P CA -0.352 62.770 63.100 0.037 0.000 0.824 434 P CB 0.777 32.379 31.700 -0.163 0.000 1.038 435 V N 1.655 121.650 119.914 0.134 0.000 2.864 435 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 435 V C -1.491 174.529 176.094 -0.124 0.000 1.073 435 V CA -1.125 61.185 62.300 0.016 0.000 0.956 435 V CB 1.868 33.666 31.823 -0.041 0.000 1.023 435 V HN 0.355 nan 8.190 nan 0.000 0.435 436 L N 5.131 126.189 121.223 -0.275 0.000 2.349 436 L HA 0.692 5.032 4.340 -0.000 0.000 0.278 436 L C -0.758 175.775 176.870 -0.562 0.000 0.996 436 L CA -0.226 54.286 54.840 -0.546 0.000 0.825 436 L CB 1.449 43.112 42.059 -0.660 0.000 1.243 436 L HN 0.728 nan 8.230 nan 0.000 0.412 437 I N 5.162 125.400 120.570 -0.553 0.000 2.362 437 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 437 I C -0.828 175.033 176.117 -0.427 0.000 0.994 437 I CA -0.417 60.653 61.300 -0.384 0.000 1.158 437 I CB 1.019 38.873 38.000 -0.242 0.000 1.315 437 I HN 0.397 nan 8.210 nan 0.000 0.451 438 F N 4.506 124.392 119.950 -0.107 0.000 2.397 438 F HA 0.741 5.268 4.527 -0.000 0.000 0.331 438 F C 0.536 176.332 175.800 -0.006 0.000 1.090 438 F CA -0.419 57.547 58.000 -0.055 0.000 1.065 438 F CB 1.650 40.631 39.000 -0.032 0.000 1.184 438 F HN 0.448 nan 8.300 nan 0.000 0.499 439 A N 2.039 124.986 122.820 0.213 0.000 2.520 439 A HA 0.454 4.774 4.320 -0.000 0.000 0.298 439 A C 0.369 178.030 177.584 0.128 0.000 1.051 439 A CA -0.652 51.485 52.037 0.167 0.000 0.690 439 A CB 1.075 20.112 19.000 0.060 0.000 1.281 439 A HN 0.807 nan 8.150 nan 0.000 0.402 440 E N 0.730 120.995 120.200 0.108 0.000 2.106 440 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 440 E C -0.099 176.525 176.600 0.039 0.000 0.984 440 E CA 0.958 57.399 56.400 0.068 0.000 0.806 440 E CB -0.003 29.728 29.700 0.052 0.000 0.750 440 E HN 0.555 nan 8.360 nan 0.000 0.458 441 K N 1.011 121.427 120.400 0.027 0.000 2.164 441 K HA 0.167 4.487 4.320 -0.000 0.000 0.258 441 K C 0.830 177.386 176.600 -0.073 0.000 0.951 441 K CA -0.330 55.946 56.287 -0.019 0.000 0.844 441 K CB 1.555 34.052 32.500 -0.006 0.000 1.099 441 K HN -0.068 nan 8.250 nan 0.000 0.435 442 K N 1.152 121.453 120.400 -0.166 0.000 2.103 442 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 442 K C 1.912 178.343 176.600 -0.282 0.000 1.052 442 K CA 1.212 57.264 56.287 -0.392 0.000 0.945 442 K CB -0.262 31.755 32.500 -0.804 0.000 0.722 442 K HN 0.537 nan 8.250 nan 0.000 0.443 443 A N 2.698 125.416 122.820 -0.171 0.000 1.909 443 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 443 A C 1.786 179.333 177.584 -0.061 0.000 1.223 443 A CA 2.404 54.390 52.037 -0.084 0.000 0.658 443 A CB -0.860 18.111 19.000 -0.048 0.000 0.831 443 A HN 0.454 nan 8.150 nan 0.000 0.462 444 D N -0.771 119.592 120.400 -0.063 0.000 2.183 444 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 444 D C 2.099 178.312 176.300 -0.144 0.000 0.969 444 D CA 1.286 55.229 54.000 -0.094 0.000 0.842 444 D CB -0.362 40.402 40.800 -0.059 0.000 0.957 444 D HN 0.274 nan 8.370 nan 0.000 0.484 445 V N 1.575 121.439 119.914 -0.083 0.000 2.307 445 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 445 V C 1.967 178.083 176.094 0.036 0.000 1.045 445 V CA 1.616 63.895 62.300 -0.035 0.000 1.024 445 V CB -0.380 31.476 31.823 0.055 0.000 0.651 445 V HN 0.012 nan 8.190 nan 0.000 0.449 446 D N 0.433 120.882 120.400 0.082 0.000 2.123 446 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 446 D C 2.230 178.582 176.300 0.087 0.000 0.992 446 D CA 1.718 55.801 54.000 0.138 0.000 0.833 446 D CB -0.399 40.479 40.800 0.130 0.000 0.954 446 D HN 0.414 nan 8.370 nan 0.000 0.455 447 A N 0.669 123.499 122.820 0.016 0.000 1.865 447 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 447 A C 2.420 180.011 177.584 0.011 0.000 1.191 447 A CA 1.227 53.266 52.037 0.002 0.000 0.623 447 A CB -0.859 18.120 19.000 -0.036 0.000 0.826 447 A HN 0.225 nan 8.150 nan 0.000 0.444 448 I N -1.343 119.188 120.570 -0.065 0.000 2.163 448 I HA -0.309 3.861 4.170 -0.000 0.000 0.243 448 I C 2.562 178.725 176.117 0.076 0.000 1.085 448 I CA 1.961 63.231 61.300 -0.050 0.000 1.347 448 I CB -0.534 37.342 38.000 -0.207 0.000 1.044 448 I HN 0.598 nan 8.210 nan 0.000 0.408 449 H N 1.270 120.323 119.070 -0.029 0.000 2.290 449 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 449 H C 2.086 177.419 175.328 0.009 0.000 1.087 449 H CA 2.094 58.129 56.048 -0.022 0.000 1.291 449 H CB -0.130 29.612 29.762 -0.032 0.000 1.369 449 H HN 0.303 nan 8.280 nan 0.000 0.492 450 E N -1.117 119.026 120.200 -0.095 0.000 2.118 450 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 450 E C 1.921 178.489 176.600 -0.053 0.000 0.992 450 E CA 1.236 57.561 56.400 -0.125 0.000 0.804 450 E CB -0.281 29.409 29.700 -0.017 0.000 0.741 450 E HN 0.534 nan 8.360 nan 0.000 0.458 451 Y N 1.265 121.517 120.300 -0.081 0.000 2.163 451 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 451 Y C 1.971 177.838 175.900 -0.054 0.000 1.136 451 Y CA 1.354 59.425 58.100 -0.048 0.000 1.147 451 Y CB -0.222 38.227 38.460 -0.018 0.000 0.987 451 Y HN -0.051 nan 8.280 nan 0.000 0.509 452 L N -0.511 120.695 121.223 -0.029 0.000 2.079 452 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 452 L C 2.391 179.161 176.870 -0.166 0.000 1.081 452 L CA 1.327 56.111 54.840 -0.094 0.000 0.752 452 L CB -0.703 41.356 42.059 -0.000 0.000 0.896 452 L HN 0.313 nan 8.230 nan 0.000 0.433 453 L N -0.838 120.269 121.223 -0.193 0.000 2.056 453 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 453 L C 2.530 179.296 176.870 -0.173 0.000 1.078 453 L CA 0.617 55.345 54.840 -0.187 0.000 0.749 453 L CB -0.549 41.363 42.059 -0.245 0.000 0.901 453 L HN 0.306 nan 8.230 nan 0.000 0.433 454 L N 0.416 121.516 121.223 -0.204 0.000 2.191 454 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 454 L C 1.906 178.641 176.870 -0.226 0.000 1.103 454 L CA 1.813 56.536 54.840 -0.195 0.000 0.769 454 L CB -0.432 41.507 42.059 -0.199 0.000 0.908 454 L HN 0.208 nan 8.230 nan 0.000 0.438 455 K N -0.477 119.741 120.400 -0.303 0.000 2.372 455 K HA 0.262 4.582 4.320 -0.000 0.000 0.200 455 K C 0.796 177.305 176.600 -0.151 0.000 1.022 455 K CA 0.624 56.754 56.287 -0.262 0.000 1.125 455 K CB 0.054 32.314 32.500 -0.400 0.000 0.855 455 K HN 0.357 nan 8.250 nan 0.000 0.524 456 G N 0.239 108.962 108.800 -0.129 0.000 2.160 456 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 456 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 456 G C -0.248 174.616 174.900 -0.059 0.000 1.022 456 G CA 0.212 45.263 45.100 -0.081 0.000 0.741 456 G HN 0.123 nan 8.290 nan 0.000 0.508 457 V N 0.090 119.965 119.914 -0.064 0.000 2.539 457 V HA 0.376 4.496 4.120 -0.000 0.000 0.292 457 V C 0.703 176.786 176.094 -0.018 0.000 1.045 457 V CA -0.491 61.790 62.300 -0.032 0.000 0.945 457 V CB 1.726 33.535 31.823 -0.024 0.000 0.993 457 V HN 0.392 nan 8.190 nan 0.000 0.464 458 E N 3.487 123.689 120.200 0.004 0.000 1.861 458 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 458 E C -0.196 176.430 176.600 0.042 0.000 1.137 458 E CA -0.081 56.332 56.400 0.021 0.000 0.944 458 E CB 0.804 30.519 29.700 0.026 0.000 1.092 458 E HN 0.753 nan 8.360 nan 0.000 0.420 459 A N 2.345 125.200 122.820 0.059 0.000 2.380 459 A HA 0.760 5.080 4.320 -0.000 0.000 0.315 459 A C -0.280 177.403 177.584 0.165 0.000 1.101 459 A CA -0.685 51.404 52.037 0.087 0.000 0.771 459 A CB 1.243 20.309 19.000 0.110 0.000 1.287 459 A HN 0.343 nan 8.150 nan 0.000 0.436 460 V N -2.835 117.071 119.914 -0.013 0.000 3.167 460 V HA 1.029 5.149 4.120 -0.000 0.000 0.310 460 V C -0.226 175.591 176.094 -0.462 0.000 1.207 460 V CA -0.498 61.672 62.300 -0.216 0.000 1.059 460 V CB 1.303 33.050 31.823 -0.127 0.000 1.079 460 V HN 2.208 nan 8.190 nan 0.000 0.446 461 A N 1.208 123.686 122.820 -0.569 0.000 2.488 461 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 461 A C -1.283 176.091 177.584 -0.350 0.000 1.044 461 A CA -0.476 51.264 52.037 -0.496 0.000 0.693 461 A CB 1.476 20.074 19.000 -0.671 0.000 1.272 461 A HN 0.971 nan 8.150 nan 0.000 0.402 462 I N 3.100 123.526 120.570 -0.241 0.000 2.447 462 I HA 0.559 4.729 4.170 -0.000 0.000 0.287 462 I C -0.410 175.666 176.117 -0.068 0.000 1.023 462 I CA -0.381 60.813 61.300 -0.176 0.000 1.083 462 I CB 2.009 39.964 38.000 -0.075 0.000 1.245 462 I HN 1.021 nan 8.210 nan 0.000 0.434 463 H N 2.389 121.433 119.070 -0.043 0.000 2.933 463 H HA 0.513 5.069 4.556 -0.000 0.000 0.310 463 H C 0.550 175.872 175.328 -0.008 0.000 1.351 463 H CA -0.797 55.242 56.048 -0.016 0.000 1.137 463 H CB 0.807 30.558 29.762 -0.017 0.000 1.853 463 H HN 0.365 nan 8.280 nan 0.000 0.539 464 G N -1.069 107.893 108.800 0.270 0.000 2.776 464 G HA2 0.081 4.041 3.960 -0.000 0.000 0.209 464 G HA3 0.081 4.041 3.960 -0.000 0.000 0.209 464 G C 1.050 176.057 174.900 0.177 0.000 1.145 464 G CA 0.333 45.526 45.100 0.155 0.000 0.791 464 G HN 0.889 nan 8.290 nan 0.000 0.530 465 G N -0.129 108.903 108.800 0.387 0.000 3.042 465 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 465 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 465 G C 0.696 175.660 174.900 0.106 0.000 1.166 465 G CA -0.278 44.973 45.100 0.252 0.000 0.767 465 G HN 0.162 nan 8.290 nan 0.000 0.546 466 K N 2.103 122.474 120.400 -0.048 0.000 2.205 466 K HA 0.223 4.543 4.320 -0.000 0.000 0.279 466 K C -0.041 176.528 176.600 -0.051 0.000 1.027 466 K CA -0.487 55.727 56.287 -0.122 0.000 0.932 466 K CB 1.719 34.069 32.500 -0.250 0.000 1.032 466 K HN 0.334 nan 8.250 nan 0.000 0.466 467 D N 0.913 121.291 120.400 -0.036 0.000 2.314 467 D HA -0.116 4.524 4.640 -0.000 0.000 0.252 467 D C 0.994 177.278 176.300 -0.028 0.000 1.295 467 D CA 0.114 54.102 54.000 -0.021 0.000 0.995 467 D CB 0.447 41.239 40.800 -0.013 0.000 1.125 467 D HN 0.297 nan 8.370 nan 0.000 0.537 468 Q N -0.956 118.834 119.800 -0.018 0.000 2.123 468 Q HA -0.066 4.274 4.340 -0.000 0.000 0.196 468 Q C 1.815 177.803 176.000 -0.019 0.000 0.958 468 Q CA 1.831 57.624 55.803 -0.017 0.000 0.841 468 Q CB -0.526 28.205 28.738 -0.011 0.000 0.915 468 Q HN 0.608 nan 8.270 nan 0.000 0.455 469 E N 1.006 121.196 120.200 -0.016 0.000 2.021 469 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 469 E C 1.647 178.234 176.600 -0.022 0.000 1.015 469 E CA 2.387 58.778 56.400 -0.015 0.000 0.824 469 E CB -0.310 29.383 29.700 -0.012 0.000 0.762 469 E HN 0.621 nan 8.360 nan 0.000 0.454 470 E N 0.306 120.487 120.200 -0.032 0.000 2.058 470 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 470 E C 2.462 179.026 176.600 -0.061 0.000 0.997 470 E CA 1.145 57.516 56.400 -0.049 0.000 0.801 470 E CB -0.508 29.152 29.700 -0.067 0.000 0.746 470 E HN 0.179 nan 8.360 nan 0.000 0.450 471 R N 0.711 121.172 120.500 -0.064 0.000 2.091 471 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 471 R C 2.346 178.630 176.300 -0.028 0.000 1.136 471 R CA 1.985 58.050 56.100 -0.059 0.000 0.959 471 R CB -0.465 29.805 30.300 -0.050 0.000 0.856 471 R HN 0.186 nan 8.270 nan 0.000 0.437 472 T N 1.043 115.586 114.554 -0.018 0.000 2.635 472 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 472 T C 1.748 176.450 174.700 0.003 0.000 1.040 472 T CA 1.393 63.490 62.100 -0.005 0.000 1.156 472 T CB -0.056 68.809 68.868 -0.006 0.000 0.863 472 T HN 0.250 nan 8.240 nan 0.000 0.430 473 K N 0.556 120.953 120.400 -0.005 0.000 2.063 473 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 473 K C 2.511 179.118 176.600 0.012 0.000 1.048 473 K CA 1.372 57.660 56.287 0.002 0.000 0.928 473 K CB -0.430 32.067 32.500 -0.006 0.000 0.713 473 K HN 0.338 nan 8.250 nan 0.000 0.442 474 A N 1.253 124.068 122.820 -0.008 0.000 1.873 474 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 474 A C 2.158 179.782 177.584 0.066 0.000 1.186 474 A CA 1.263 53.294 52.037 -0.011 0.000 0.616 474 A CB -0.515 18.431 19.000 -0.089 0.000 0.823 474 A HN 0.214 nan 8.150 nan 0.000 0.442 475 I N -0.552 120.065 120.570 0.078 0.000 2.315 475 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 475 I C 2.480 178.696 176.117 0.165 0.000 1.117 475 I CA 1.329 62.730 61.300 0.167 0.000 1.404 475 I CB -0.413 37.655 38.000 0.113 0.000 1.071 475 I HN 0.415 nan 8.210 nan 0.000 0.419 476 E N 1.108 121.362 120.200 0.091 0.000 2.017 476 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 476 E C 2.413 179.060 176.600 0.077 0.000 0.997 476 E CA 1.465 57.904 56.400 0.066 0.000 0.804 476 E CB -0.221 29.501 29.700 0.036 0.000 0.757 476 E HN 0.505 nan 8.360 nan 0.000 0.448 477 A N 0.899 123.770 122.820 0.085 0.000 1.908 477 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 477 A C 2.012 179.672 177.584 0.128 0.000 1.181 477 A CA 1.391 53.479 52.037 0.084 0.000 0.627 477 A CB -0.792 18.254 19.000 0.077 0.000 0.818 477 A HN 0.348 nan 8.150 nan 0.000 0.445 478 F N 0.620 120.574 119.950 0.007 0.000 2.102 478 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 478 F C 2.350 178.168 175.800 0.030 0.000 1.105 478 F CA 1.752 59.754 58.000 0.004 0.000 1.239 478 F CB -0.342 38.658 39.000 0.001 0.000 0.991 478 F HN 0.123 nan 8.300 nan 0.000 0.474 479 R N 0.082 120.602 120.500 0.033 0.000 2.189 479 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 479 R C 1.571 177.818 176.300 -0.087 0.000 1.092 479 R CA 1.314 57.375 56.100 -0.065 0.000 0.989 479 R CB -0.326 29.999 30.300 0.042 0.000 0.876 479 R HN 0.431 nan 8.270 nan 0.000 0.457 480 E N -0.484 119.687 120.200 -0.049 0.000 2.479 480 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 480 E C 0.573 177.137 176.600 -0.061 0.000 1.049 480 E CA 0.218 56.592 56.400 -0.043 0.000 0.870 480 E CB 0.686 30.378 29.700 -0.013 0.000 0.944 480 E HN 0.443 nan 8.360 nan 0.000 0.492 481 G N 2.150 110.886 108.800 -0.107 0.000 2.198 481 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 481 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 481 G C 0.794 175.672 174.900 -0.036 0.000 1.025 481 G CA 0.728 45.769 45.100 -0.098 0.000 0.769 481 G HN 0.253 nan 8.290 nan 0.000 0.507 482 K N -1.258 119.138 120.400 -0.007 0.000 2.314 482 K HA 0.108 4.428 4.320 -0.000 0.000 0.198 482 K C 0.856 177.481 176.600 0.042 0.000 1.045 482 K CA 0.590 56.888 56.287 0.017 0.000 0.988 482 K CB 0.125 32.638 32.500 0.022 0.000 0.783 482 K HN 0.140 nan 8.250 nan 0.000 0.484 483 K N 0.364 120.812 120.400 0.081 0.000 2.375 483 K HA 0.144 4.464 4.320 -0.000 0.000 0.249 483 K C -0.324 176.374 176.600 0.162 0.000 0.942 483 K CA -0.434 55.922 56.287 0.116 0.000 0.806 483 K CB 1.778 34.364 32.500 0.143 0.000 1.227 483 K HN -0.216 nan 8.250 nan 0.000 0.430 484 D N -0.049 120.424 120.400 0.122 0.000 2.183 484 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 484 D C 0.050 176.466 176.300 0.192 0.000 0.962 484 D CA 0.898 54.970 54.000 0.120 0.000 0.849 484 D CB 0.530 41.366 40.800 0.061 0.000 0.978 484 D HN 0.125 nan 8.370 nan 0.000 0.488 485 V N 1.026 121.006 119.914 0.110 0.000 2.823 485 V HA 0.432 4.552 4.120 -0.000 0.000 0.312 485 V C -0.857 175.059 176.094 -0.295 0.000 1.072 485 V CA -1.001 61.274 62.300 -0.041 0.000 0.937 485 V CB 2.737 34.523 31.823 -0.063 0.000 1.013 485 V HN -0.103 nan 8.190 nan 0.000 0.430 486 L N 4.652 125.463 121.223 -0.686 0.000 2.385 486 L HA 0.778 5.118 4.340 -0.000 0.000 0.273 486 L C -0.728 175.776 176.870 -0.611 0.000 0.990 486 L CA -0.143 54.180 54.840 -0.862 0.000 0.821 486 L CB 2.008 43.062 42.059 -1.675 0.000 1.279 486 L HN 0.459 nan 8.230 nan 0.000 0.412 487 V N 4.028 123.689 119.914 -0.422 0.000 2.483 487 V HA 0.977 5.097 4.120 -0.000 0.000 0.295 487 V C 0.057 175.985 176.094 -0.276 0.000 1.035 487 V CA -0.170 61.939 62.300 -0.319 0.000 0.896 487 V CB 1.006 32.718 31.823 -0.184 0.000 0.986 487 V HN 1.009 nan 8.190 nan 0.000 0.447 488 A N 2.598 125.283 122.820 -0.225 0.000 2.574 488 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 488 A C -0.105 177.540 177.584 0.103 0.000 1.062 488 A CA -0.310 51.685 52.037 -0.070 0.000 0.686 488 A CB 1.680 20.626 19.000 -0.089 0.000 1.285 488 A HN 0.956 nan 8.150 nan 0.000 0.403 489 T N -0.475 114.169 114.554 0.151 0.000 2.766 489 T HA 0.299 4.649 4.350 -0.000 0.000 0.295 489 T C 0.367 175.229 174.700 0.269 0.000 1.024 489 T CA 0.382 62.595 62.100 0.188 0.000 1.018 489 T CB 0.412 69.355 68.868 0.124 0.000 1.002 489 T HN 0.484 nan 8.240 nan 0.000 0.532 490 D N 0.295 120.813 120.400 0.196 0.000 2.077 490 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 490 D C 2.300 178.677 176.300 0.127 0.000 0.989 490 D CA 0.987 55.059 54.000 0.120 0.000 0.831 490 D CB -0.915 39.863 40.800 -0.038 0.000 0.979 490 D HN 0.349 nan 8.370 nan 0.000 0.449 491 V N 1.293 121.257 119.914 0.083 0.000 2.324 491 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 491 V C 2.200 178.341 176.094 0.077 0.000 1.060 491 V CA 2.590 64.928 62.300 0.064 0.000 1.042 491 V CB -0.712 31.139 31.823 0.048 0.000 0.650 491 V HN 0.245 nan 8.190 nan 0.000 0.450 492 A N -0.330 122.550 122.820 0.100 0.000 2.070 492 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 492 A C 2.379 180.026 177.584 0.106 0.000 1.159 492 A CA 2.093 54.184 52.037 0.090 0.000 0.656 492 A CB -0.610 18.447 19.000 0.095 0.000 0.800 492 A HN 0.920 nan 8.150 nan 0.000 0.453 493 S N -1.126 114.678 115.700 0.173 0.000 2.535 493 S HA 0.177 4.647 4.470 -0.000 0.000 0.214 493 S C 0.663 175.337 174.600 0.124 0.000 0.980 493 S CA -0.306 58.045 58.200 0.252 0.000 0.907 493 S CB -0.067 63.433 63.200 0.499 0.000 0.790 493 S HN 0.438 nan 8.310 nan 0.000 0.510 494 K N 1.102 121.547 120.400 0.074 0.000 2.326 494 K HA 0.405 4.725 4.320 -0.000 0.000 0.275 494 K C 1.219 177.791 176.600 -0.046 0.000 1.018 494 K CA 0.647 56.939 56.287 0.009 0.000 0.962 494 K CB 0.486 32.989 32.500 0.004 0.000 0.953 494 K HN 0.365 nan 8.250 nan 0.000 0.475 495 G N 1.924 110.677 108.800 -0.078 0.000 2.320 495 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 495 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 495 G C 0.280 175.082 174.900 -0.163 0.000 1.033 495 G CA -0.178 44.864 45.100 -0.097 0.000 0.620 495 G HN 0.466 nan 8.290 nan 0.000 0.517 496 L N 1.164 122.237 121.223 -0.250 0.000 2.483 496 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 496 L C 0.324 176.852 176.870 -0.571 0.000 1.220 496 L CA 0.318 54.894 54.840 -0.440 0.000 0.833 496 L CB 0.610 42.289 42.059 -0.635 0.000 1.102 496 L HN 0.355 nan 8.230 nan 0.000 0.490 497 D N 1.406 121.525 120.400 -0.468 0.000 2.461 497 D HA 0.379 5.019 4.640 -0.000 0.000 0.240 497 D C -0.799 175.369 176.300 -0.219 0.000 1.094 497 D CA -0.280 53.548 54.000 -0.287 0.000 0.868 497 D CB 0.499 41.220 40.800 -0.132 0.000 1.062 497 D HN 0.122 nan 8.370 nan 0.000 0.530 498 F N 2.996 122.978 119.950 0.054 0.000 2.408 498 F HA 0.527 5.054 4.527 -0.000 0.000 0.325 498 F C -1.271 174.508 175.800 -0.036 0.000 1.082 498 F CA -1.918 56.115 58.000 0.054 0.000 1.032 498 F CB 0.898 39.991 39.000 0.154 0.000 1.259 498 F HN 0.266 nan 8.300 nan 0.000 0.503 499 P HA 0.223 nan 4.420 nan 0.000 0.282 499 P C -1.347 175.948 177.300 -0.008 0.000 1.287 499 P CA -0.676 62.404 63.100 -0.033 0.000 0.792 499 P CB 0.381 31.983 31.700 -0.163 0.000 1.163 500 A N 1.227 124.035 122.820 -0.020 0.000 2.512 500 A HA 0.121 4.441 4.320 -0.000 0.000 0.278 500 A C 0.596 178.174 177.584 -0.011 0.000 1.128 500 A CA 0.062 52.099 52.037 0.001 0.000 0.818 500 A CB -1.424 17.572 19.000 -0.007 0.000 1.044 500 A HN 0.305 nan 8.150 nan 0.000 0.526 501 I N 3.090 123.677 120.570 0.028 0.000 2.471 501 I HA 0.037 4.207 4.170 -0.000 0.000 0.286 501 I C 1.163 177.307 176.117 0.046 0.000 1.079 501 I CA 0.329 61.650 61.300 0.034 0.000 1.398 501 I CB 0.878 38.912 38.000 0.056 0.000 1.403 501 I HN 0.714 nan 8.210 nan 0.000 0.530 502 Q N 4.541 124.372 119.800 0.051 0.000 2.354 502 Q HA 0.059 4.399 4.340 -0.000 0.000 0.203 502 Q C 0.339 176.411 176.000 0.120 0.000 0.933 502 Q CA 0.807 56.646 55.803 0.060 0.000 0.901 502 Q CB 0.485 29.249 28.738 0.043 0.000 1.007 502 Q HN 0.655 nan 8.270 nan 0.000 0.495 503 H N -0.867 118.201 119.070 -0.003 0.000 3.128 503 H HA 0.324 4.880 4.556 -0.000 0.000 0.336 503 H C -1.612 173.699 175.328 -0.027 0.000 1.026 503 H CA -0.485 55.557 56.048 -0.009 0.000 1.376 503 H CB 1.499 31.254 29.762 -0.013 0.000 1.882 503 H HN -0.197 nan 8.280 nan 0.000 0.479 504 V N 7.520 127.494 119.914 0.100 0.000 2.333 504 V HA 0.235 4.355 4.120 -0.000 0.000 0.274 504 V C 0.341 176.344 176.094 -0.152 0.000 1.028 504 V CA -0.358 61.919 62.300 -0.039 0.000 0.851 504 V CB 0.906 32.785 31.823 0.094 0.000 1.000 504 V HN 0.542 nan 8.190 nan 0.000 0.456 505 I N 5.383 125.754 120.570 -0.331 0.000 2.297 505 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 505 I C 0.013 176.016 176.117 -0.190 0.000 1.033 505 I CA -0.368 60.719 61.300 -0.355 0.000 1.253 505 I CB 0.881 38.612 38.000 -0.450 0.000 1.396 505 I HN 0.525 nan 8.210 nan 0.000 0.476 506 N N 6.252 124.861 118.700 -0.152 0.000 2.439 506 N HA 0.014 4.754 4.740 -0.000 0.000 0.243 506 N C 0.508 175.895 175.510 -0.205 0.000 1.088 506 N CA -0.124 52.907 53.050 -0.032 0.000 0.940 506 N CB 0.798 39.320 38.487 0.058 0.000 1.180 506 N HN 0.572 nan 8.380 nan 0.000 0.505 507 Y N 1.931 122.107 120.300 -0.208 0.000 2.439 507 Y HA -0.166 4.384 4.550 -0.000 0.000 0.292 507 Y C -0.075 175.858 175.900 0.055 0.000 1.130 507 Y CA 0.665 58.681 58.100 -0.140 0.000 1.254 507 Y CB 0.385 38.844 38.460 -0.001 0.000 1.000 507 Y HN 0.474 nan 8.280 nan 0.000 0.554 508 D N -0.967 119.515 120.400 0.137 0.000 2.552 508 D HA 0.325 4.965 4.640 -0.000 0.000 0.239 508 D C -1.318 175.024 176.300 0.070 0.000 1.139 508 D CA -0.875 53.173 54.000 0.080 0.000 0.914 508 D CB 1.015 41.891 40.800 0.127 0.000 1.461 508 D HN 0.017 nan 8.370 nan 0.000 0.462 509 M N 0.581 120.208 119.600 0.046 0.000 2.157 509 M HA 0.505 4.985 4.480 -0.000 0.000 0.354 509 M C -2.677 173.644 176.300 0.035 0.000 1.170 509 M CA -1.742 53.585 55.300 0.044 0.000 1.060 509 M CB 1.400 34.002 32.600 0.003 0.000 1.615 509 M HN 0.185 nan 8.290 nan 0.000 0.460 510 P HA 0.163 nan 4.420 nan 0.000 0.272 510 P C -0.453 176.853 177.300 0.010 0.000 1.223 510 P CA -0.070 63.045 63.100 0.025 0.000 0.784 510 P CB 0.438 32.153 31.700 0.024 0.000 0.923 511 E N 0.178 120.381 120.200 0.005 0.000 2.401 511 E HA -0.103 4.247 4.350 -0.000 0.000 0.199 511 E C 0.055 176.650 176.600 -0.007 0.000 1.023 511 E CA 0.928 57.327 56.400 -0.002 0.000 0.859 511 E CB 0.114 29.814 29.700 0.001 0.000 0.780 511 E HN 0.444 nan 8.360 nan 0.000 0.523 512 E N 0.290 120.486 120.200 -0.006 0.000 2.265 512 E HA 0.090 4.440 4.350 -0.000 0.000 0.262 512 E C 0.249 176.842 176.600 -0.012 0.000 0.889 512 E CA -0.358 56.035 56.400 -0.012 0.000 0.789 512 E CB 1.846 31.539 29.700 -0.011 0.000 1.221 512 E HN -0.031 nan 8.360 nan 0.000 0.414 513 I N 2.978 123.538 120.570 -0.017 0.000 2.335 513 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 513 I C 1.568 177.683 176.117 -0.003 0.000 1.129 513 I CA 1.705 63.006 61.300 0.001 0.000 1.402 513 I CB 0.246 38.234 38.000 -0.020 0.000 1.069 513 I HN 0.457 nan 8.210 nan 0.000 0.424 514 E N 0.668 120.824 120.200 -0.072 0.000 2.065 514 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 514 E C 1.967 178.371 176.600 -0.328 0.000 1.016 514 E CA 1.823 58.099 56.400 -0.205 0.000 0.818 514 E CB -0.506 29.089 29.700 -0.175 0.000 0.749 514 E HN 0.492 nan 8.360 nan 0.000 0.453 515 N N -0.439 118.165 118.700 -0.161 0.000 2.289 515 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 515 N C 1.611 177.073 175.510 -0.079 0.000 1.016 515 N CA 0.910 53.896 53.050 -0.106 0.000 0.872 515 N CB -0.305 38.160 38.487 -0.036 0.000 0.973 515 N HN 0.314 nan 8.380 nan 0.000 0.433 516 Y N 1.389 121.606 120.300 -0.138 0.000 2.242 516 Y HA -0.101 4.449 4.550 -0.000 0.000 0.291 516 Y C 2.130 177.974 175.900 -0.092 0.000 1.137 516 Y CA 0.968 59.007 58.100 -0.102 0.000 1.181 516 Y CB -0.272 38.149 38.460 -0.065 0.000 0.989 516 Y HN -0.209 nan 8.280 nan 0.000 0.527 517 V N 0.598 120.436 119.914 -0.126 0.000 2.261 517 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 517 V C 2.148 178.167 176.094 -0.126 0.000 1.047 517 V CA 2.520 64.721 62.300 -0.165 0.000 1.015 517 V CB -0.944 30.807 31.823 -0.120 0.000 0.642 517 V HN 0.538 nan 8.190 nan 0.000 0.446 518 H N -0.372 118.639 119.070 -0.098 0.000 2.390 518 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 518 H C 2.625 177.861 175.328 -0.152 0.000 1.106 518 H CA 1.685 57.674 56.048 -0.098 0.000 1.297 518 H CB -0.014 29.698 29.762 -0.084 0.000 1.375 518 H HN 0.330 nan 8.280 nan 0.000 0.509 519 R N 0.594 120.994 120.500 -0.168 0.000 2.062 519 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 519 R C 2.584 178.829 176.300 -0.091 0.000 1.136 519 R CA 1.590 57.506 56.100 -0.308 0.000 0.948 519 R CB -0.249 29.727 30.300 -0.539 0.000 0.845 519 R HN 0.451 nan 8.270 nan 0.000 0.430 520 I N -2.184 118.246 120.570 -0.233 0.000 2.614 520 I HA 0.042 4.212 4.170 -0.000 0.000 0.258 520 I C 1.899 177.987 176.117 -0.047 0.000 1.189 520 I CA 1.538 62.734 61.300 -0.173 0.000 1.462 520 I CB -0.575 37.196 38.000 -0.383 0.000 1.092 520 I HN 0.024 nan 8.210 nan 0.000 0.442 521 G N 1.198 109.983 108.800 -0.026 0.000 2.708 521 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.210 521 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.210 521 G C 1.553 176.503 174.900 0.082 0.000 1.141 521 G CA -0.096 45.026 45.100 0.037 0.000 0.788 521 G HN 0.251 nan 8.290 nan 0.000 0.531 522 R N -0.225 120.349 120.500 0.124 0.000 2.313 522 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 522 R C 0.626 177.011 176.300 0.143 0.000 0.958 522 R CA 0.247 56.459 56.100 0.187 0.000 1.047 522 R CB -0.231 30.255 30.300 0.310 0.000 0.955 522 R HN 0.313 nan 8.270 nan 0.000 0.481 523 T N -2.260 112.353 114.554 0.098 0.000 2.907 523 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 523 T C 0.132 174.866 174.700 0.057 0.000 1.066 523 T CA 0.230 62.377 62.100 0.078 0.000 1.012 523 T CB 1.596 70.511 68.868 0.079 0.000 1.184 523 T HN 0.343 nan 8.240 nan 0.000 0.522 524 G N 0.883 109.711 108.800 0.047 0.000 2.182 524 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 524 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 524 G C 0.697 175.617 174.900 0.033 0.000 1.042 524 G CA 0.188 45.309 45.100 0.035 0.000 0.775 524 G HN 0.897 nan 8.290 nan 0.000 0.501 525 C N 1.149 120.471 119.300 0.036 0.000 2.625 525 C HA 0.603 5.063 4.460 -0.000 0.000 0.285 525 C C 1.435 176.439 174.990 0.023 0.000 1.279 525 C CA 0.388 59.425 59.018 0.032 0.000 1.698 525 C CB -1.700 26.062 27.740 0.038 0.000 1.821 525 C HN 0.681 nan 8.230 nan 0.000 0.600 530 G N 0.420 109.230 108.800 0.016 0.000 2.727 530 G HA2 0.730 4.690 3.960 -0.000 0.000 0.289 530 G HA3 0.730 4.690 3.960 -0.000 0.000 0.289 530 G C -1.591 173.318 174.900 0.015 0.000 1.418 530 G CA -1.055 44.055 45.100 0.017 0.000 0.818 530 G HN 0.961 nan 8.290 nan 0.000 0.486 531 I N 0.818 121.394 120.570 0.010 0.000 2.404 531 I HA 0.564 4.734 4.170 -0.000 0.000 0.293 531 I C 0.241 176.456 176.117 0.164 0.000 0.992 531 I CA -0.819 60.479 61.300 -0.003 0.000 1.149 531 I CB 2.104 39.950 38.000 -0.256 0.000 1.315 531 I HN 0.545 nan 8.210 nan 0.000 0.446 532 A N 4.668 127.572 122.820 0.140 0.000 2.277 532 A HA 0.658 4.978 4.320 -0.000 0.000 0.318 532 A C -0.252 177.441 177.584 0.182 0.000 1.339 532 A CA -0.407 51.723 52.037 0.155 0.000 0.875 532 A CB 0.487 19.517 19.000 0.052 0.000 1.158 532 A HN 0.640 nan 8.150 nan 0.000 0.514 533 T N 2.421 117.102 114.554 0.212 0.000 2.795 533 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 533 T C -0.072 174.654 174.700 0.045 0.000 0.980 533 T CA 0.031 62.242 62.100 0.183 0.000 1.012 533 T CB 1.113 70.133 68.868 0.253 0.000 0.936 533 T HN 0.567 nan 8.240 nan 0.000 0.457 534 T N 3.530 118.154 114.554 0.117 0.000 2.881 534 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 534 T C -1.000 173.815 174.700 0.191 0.000 1.000 534 T CA -0.588 61.558 62.100 0.077 0.000 0.978 534 T CB 0.549 69.563 68.868 0.243 0.000 0.997 534 T HN 0.273 nan 8.240 nan 0.000 0.443 535 F N 4.314 124.300 119.950 0.060 0.000 2.405 535 F HA 0.555 5.082 4.527 -0.000 0.000 0.355 535 F C 0.662 176.413 175.800 -0.081 0.000 1.121 535 F CA -2.257 55.731 58.000 -0.021 0.000 1.112 535 F CB 0.192 39.127 39.000 -0.108 0.000 1.126 535 F HN 0.428 nan 8.300 nan 0.000 0.481 536 I N 1.692 122.303 120.570 0.069 0.000 2.693 536 I HA 0.799 4.969 4.170 -0.000 0.000 0.303 536 I C -0.928 175.039 176.117 -0.250 0.000 1.025 536 I CA -0.761 60.517 61.300 -0.038 0.000 1.086 536 I CB 2.373 40.380 38.000 0.012 0.000 1.268 536 I HN 0.599 nan 8.210 nan 0.000 0.440 537 N N 2.184 120.734 118.700 -0.250 0.000 3.449 537 N HA 0.243 4.983 4.740 -0.000 0.000 0.312 537 N C -0.128 175.319 175.510 -0.105 0.000 1.582 537 N CA -0.989 51.793 53.050 -0.446 0.000 0.850 537 N CB 0.700 38.835 38.487 -0.587 0.000 1.822 537 N HN 0.594 nan 8.380 nan 0.000 0.577 538 K N -1.000 119.377 120.400 -0.037 0.000 2.160 538 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 538 K C 1.470 178.073 176.600 0.004 0.000 1.047 538 K CA 1.774 58.088 56.287 0.044 0.000 0.930 538 K CB -0.533 32.001 32.500 0.055 0.000 0.720 538 K HN 0.571 nan 8.250 nan 0.000 0.450 539 A N 0.442 123.245 122.820 -0.028 0.000 2.119 539 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 539 A C 0.866 178.442 177.584 -0.014 0.000 1.153 539 A CA 0.393 52.418 52.037 -0.020 0.000 0.692 539 A CB -0.397 18.587 19.000 -0.028 0.000 0.799 539 A HN 0.343 nan 8.150 nan 0.000 0.458 540 C N 1.169 120.459 119.300 -0.016 0.000 2.662 540 C HA 0.286 4.746 4.460 -0.000 0.000 0.420 540 C C 0.510 175.497 174.990 -0.005 0.000 1.314 540 C CA -0.816 58.195 59.018 -0.012 0.000 1.963 540 C CB -0.611 27.120 27.740 -0.015 0.000 2.686 540 C HN 0.555 nan 8.230 nan 0.000 0.609 541 D N 1.084 121.479 120.400 -0.008 0.000 2.357 541 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 541 D C 1.286 177.581 176.300 -0.008 0.000 1.153 541 D CA 0.706 54.702 54.000 -0.006 0.000 0.918 541 D CB 0.662 41.458 40.800 -0.008 0.000 1.181 541 D HN 0.751 nan 8.370 nan 0.000 0.435 542 E N 1.075 121.271 120.200 -0.006 0.000 2.077 542 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 542 E C 2.128 178.719 176.600 -0.014 0.000 0.989 542 E CA 1.955 58.350 56.400 -0.008 0.000 0.800 542 E CB -1.454 28.242 29.700 -0.005 0.000 0.746 542 E HN 0.602 nan 8.360 nan 0.000 0.452 543 S N 0.749 116.440 115.700 -0.014 0.000 2.434 543 S HA -0.208 4.262 4.470 -0.000 0.000 0.240 543 S C 2.582 177.166 174.600 -0.026 0.000 1.052 543 S CA 3.687 61.877 58.200 -0.017 0.000 1.198 543 S CB -1.449 61.743 63.200 -0.014 0.000 1.124 543 S HN 1.170 nan 8.310 nan 0.000 0.426 544 V N -0.016 119.878 119.914 -0.032 0.000 2.407 544 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 544 V C 2.367 178.418 176.094 -0.070 0.000 1.055 544 V CA 1.771 64.040 62.300 -0.051 0.000 1.049 544 V CB -1.138 30.652 31.823 -0.053 0.000 0.662 544 V HN 0.588 nan 8.190 nan 0.000 0.455 545 L N -1.162 120.029 121.223 -0.053 0.000 2.093 545 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 545 L C 2.778 179.619 176.870 -0.049 0.000 1.085 545 L CA 1.912 56.719 54.840 -0.054 0.000 0.755 545 L CB -0.415 41.629 42.059 -0.024 0.000 0.904 545 L HN 0.284 nan 8.230 nan 0.000 0.435 546 M N -0.843 118.735 119.600 -0.036 0.000 2.319 546 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 546 M C 1.561 177.839 176.300 -0.036 0.000 1.068 546 M CA 1.163 56.445 55.300 -0.030 0.000 1.118 546 M CB -0.243 32.345 32.600 -0.020 0.000 1.395 546 M HN 0.191 nan 8.290 nan 0.000 0.435 547 D N 0.581 120.954 120.400 -0.045 0.000 2.117 547 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 547 D C 1.849 178.106 176.300 -0.072 0.000 0.982 547 D CA 1.044 55.016 54.000 -0.048 0.000 0.828 547 D CB -0.259 40.513 40.800 -0.046 0.000 0.967 547 D HN 0.205 nan 8.370 nan 0.000 0.464 548 L N 1.445 122.594 121.223 -0.123 0.000 2.042 548 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 548 L C 2.099 178.910 176.870 -0.098 0.000 1.076 548 L CA 1.786 56.512 54.840 -0.189 0.000 0.749 548 L CB -0.376 41.523 42.059 -0.266 0.000 0.893 548 L HN -0.127 nan 8.230 nan 0.000 0.432 549 K N -0.995 119.367 120.400 -0.064 0.000 2.026 549 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 549 K C 1.990 178.579 176.600 -0.019 0.000 1.048 549 K CA 1.415 57.683 56.287 -0.033 0.000 0.929 549 K CB -0.241 32.245 32.500 -0.023 0.000 0.713 549 K HN 0.459 nan 8.250 nan 0.000 0.439 550 A N 1.214 124.023 122.820 -0.019 0.000 1.898 550 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 550 A C 2.016 179.601 177.584 0.002 0.000 1.181 550 A CA 1.215 53.247 52.037 -0.007 0.000 0.620 550 A CB -0.575 18.421 19.000 -0.008 0.000 0.819 550 A HN 0.367 nan 8.150 nan 0.000 0.442 551 L N -0.085 121.137 121.223 -0.001 0.000 1.994 551 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 551 L C 2.290 179.182 176.870 0.037 0.000 1.071 551 L CA 1.764 56.618 54.840 0.025 0.000 0.745 551 L CB -0.689 41.394 42.059 0.039 0.000 0.892 551 L HN 0.399 nan 8.230 nan 0.000 0.431 552 L N -1.257 119.981 121.223 0.025 0.000 2.081 552 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 552 L C 2.513 179.403 176.870 0.032 0.000 1.080 552 L CA 1.427 56.290 54.840 0.038 0.000 0.754 552 L CB -0.527 41.545 42.059 0.023 0.000 0.893 552 L HN 0.341 nan 8.230 nan 0.000 0.433 553 L N -0.823 120.412 121.223 0.020 0.000 2.023 553 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 553 L C 2.477 179.359 176.870 0.020 0.000 1.073 553 L CA 1.192 56.043 54.840 0.018 0.000 0.745 553 L CB -0.456 41.609 42.059 0.010 0.000 0.900 553 L HN 0.189 nan 8.230 nan 0.000 0.435 554 E N 0.151 120.363 120.200 0.020 0.000 2.171 554 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 554 E C 2.063 178.679 176.600 0.027 0.000 0.997 554 E CA 1.305 57.718 56.400 0.022 0.000 0.810 554 E CB -0.173 29.541 29.700 0.022 0.000 0.738 554 E HN 0.509 nan 8.360 nan 0.000 0.467 555 A N 0.490 123.331 122.820 0.036 0.000 2.169 555 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 555 A C 0.296 177.901 177.584 0.036 0.000 1.153 555 A CA 0.257 52.319 52.037 0.041 0.000 0.756 555 A CB -0.023 19.012 19.000 0.058 0.000 0.813 555 A HN 0.127 nan 8.150 nan 0.000 0.471 556 K N -0.479 119.939 120.400 0.031 0.000 3.181 556 K HA -0.120 4.200 4.320 -0.000 0.000 0.269 556 K C -0.915 175.704 176.600 0.032 0.000 1.097 556 K CA 0.629 56.933 56.287 0.027 0.000 0.783 556 K CB -1.633 30.881 32.500 0.023 0.000 1.267 556 K HN 0.596 nan 8.250 nan 0.000 0.484 557 Q N 0.750 120.573 119.800 0.037 0.000 2.297 557 Q HA 0.371 4.711 4.340 -0.000 0.000 0.269 557 Q C 0.050 176.074 176.000 0.039 0.000 1.051 557 Q CA -0.738 55.091 55.803 0.044 0.000 0.869 557 Q CB 1.149 29.923 28.738 0.060 0.000 1.346 557 Q HN 0.086 nan 8.270 nan 0.000 0.457 558 K N 0.558 120.984 120.400 0.043 0.000 2.451 558 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 558 K C -0.462 176.162 176.600 0.040 0.000 1.020 558 K CA -0.051 56.259 56.287 0.039 0.000 1.008 558 K CB 0.363 32.890 32.500 0.045 0.000 0.917 558 K HN 0.218 nan 8.250 nan 0.000 0.478 559 V N 6.430 126.361 119.914 0.029 0.000 2.383 559 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 559 V C -1.614 174.496 176.094 0.025 0.000 1.036 559 V CA -1.838 60.476 62.300 0.024 0.000 0.889 559 V CB 0.799 32.630 31.823 0.013 0.000 0.985 559 V HN 0.773 nan 8.190 nan 0.000 0.459 560 P HA 0.234 nan 4.420 nan 0.000 0.272 560 P C -2.377 174.931 177.300 0.014 0.000 1.230 560 P CA -1.525 61.597 63.100 0.036 0.000 0.788 560 P CB 0.623 32.359 31.700 0.060 0.000 0.949 561 P HA -0.121 nan 4.420 nan 0.000 0.215 561 P C 1.591 178.869 177.300 -0.036 0.000 1.157 561 P CA 0.962 64.049 63.100 -0.022 0.000 0.859 561 P CB -0.445 31.234 31.700 -0.035 0.000 0.786 562 V N -0.199 119.683 119.914 -0.054 0.000 2.311 562 V HA -0.286 3.834 4.120 -0.000 0.000 0.259 562 V C 2.331 178.411 176.094 -0.023 0.000 1.086 562 V CA 1.948 64.209 62.300 -0.065 0.000 1.078 562 V CB -1.767 30.041 31.823 -0.024 0.000 0.668 562 V HN 0.106 nan 8.190 nan 0.000 0.452 563 L N -1.401 119.821 121.223 -0.003 0.000 2.341 563 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 563 L C 1.424 178.288 176.870 -0.010 0.000 1.115 563 L CA 0.285 55.124 54.840 -0.002 0.000 0.820 563 L CB -0.251 41.809 42.059 0.002 0.000 0.944 563 L HN 0.372 nan 8.230 nan 0.000 0.452 564 Q N -0.287 119.505 119.800 -0.013 0.000 2.454 564 Q HA 0.258 4.598 4.340 -0.000 0.000 0.247 564 Q C 0.238 176.227 176.000 -0.017 0.000 1.028 564 Q CA 0.201 55.996 55.803 -0.014 0.000 0.910 564 Q CB 0.955 29.684 28.738 -0.014 0.000 1.276 564 Q HN -0.089 nan 8.270 nan 0.000 0.489 565 V N 0.000 119.905 119.914 -0.014 0.000 2.409 565 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 565 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 565 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 565 V HN 0.000 nan 8.190 nan 0.000 0.556