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 3lmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI NL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 R N 1.058 121.623 120.500 0.107 0.000 2.670 2 R HA 0.962 5.302 4.340 -0.000 0.000 0.289 2 R C -1.323 174.940 176.300 -0.061 0.000 0.965 2 R CA -1.004 55.012 56.100 -0.140 0.000 0.899 2 R CB 2.552 32.661 30.300 -0.317 0.000 1.173 2 R HN 1.109 nan 8.270 nan 0.000 0.456 3 V N 3.107 122.926 119.914 -0.159 0.000 2.808 3 V HA 0.454 4.574 4.120 -0.000 0.000 0.308 3 V C -1.306 174.800 176.094 0.019 0.000 1.099 3 V CA -0.678 61.620 62.300 -0.003 0.000 0.920 3 V CB 2.433 34.282 31.823 0.044 0.000 1.014 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 7.760 127.784 119.914 0.183 0.000 2.357 4 V HA 0.532 4.652 4.120 -0.000 0.000 0.284 4 V C -0.103 176.141 176.094 0.250 0.000 1.018 4 V CA -0.360 62.088 62.300 0.246 0.000 0.841 4 V CB 1.472 33.453 31.823 0.264 0.000 0.991 4 V HN 0.691 nan 8.190 nan 0.000 0.437 5 I N 5.057 125.724 120.570 0.161 0.000 2.336 5 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 5 I C -0.173 176.008 176.117 0.107 0.000 0.991 5 I CA -0.415 60.951 61.300 0.110 0.000 1.227 5 I CB 1.376 39.414 38.000 0.064 0.000 1.366 5 I HN 0.451 nan 8.210 nan 0.000 0.466 6 Q N 5.869 125.730 119.800 0.102 0.000 2.333 6 Q HA 0.433 4.773 4.340 -0.000 0.000 0.267 6 Q C -0.618 175.399 176.000 0.028 0.000 1.012 6 Q CA -0.787 55.066 55.803 0.084 0.000 0.824 6 Q CB 2.943 31.770 28.738 0.149 0.000 1.290 6 Q HN 0.537 nan 8.270 nan 0.000 0.449 7 R N 1.415 121.900 120.500 -0.025 0.000 2.340 7 R HA 0.423 4.763 4.340 -0.000 0.000 0.300 7 R C -0.336 175.971 176.300 0.013 0.000 1.069 7 R CA -0.202 55.854 56.100 -0.074 0.000 0.984 7 R CB 0.543 30.679 30.300 -0.274 0.000 1.003 7 R HN 0.478 nan 8.270 nan 0.000 0.459 8 V N 1.277 121.242 119.914 0.085 0.000 3.007 8 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 8 V C 0.161 176.285 176.094 0.049 0.000 1.120 8 V CA -0.871 61.463 62.300 0.057 0.000 0.980 8 V CB 2.386 34.227 31.823 0.031 0.000 1.033 8 V HN 0.801 nan 8.190 nan 0.000 0.429 9 K N 2.183 122.590 120.400 0.012 0.000 2.400 9 K HA 0.462 4.782 4.320 -0.000 0.000 0.194 9 K C 0.675 177.240 176.600 -0.059 0.000 1.033 9 K CA 0.979 57.247 56.287 -0.031 0.000 1.021 9 K CB 0.645 33.137 32.500 -0.013 0.000 0.808 9 K HN 1.202 nan 8.250 nan 0.000 0.505 10 G N 0.023 108.801 108.800 -0.036 0.000 2.355 10 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 10 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 10 G C -2.002 172.884 174.900 -0.023 0.000 1.507 10 G CA -0.387 44.689 45.100 -0.040 0.000 0.823 10 G HN 0.110 nan 8.290 nan 0.000 0.569 11 A N -0.028 122.775 122.820 -0.028 0.000 2.517 11 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 11 A C -1.123 176.448 177.584 -0.022 0.000 1.050 11 A CA -0.515 51.509 52.037 -0.022 0.000 0.694 11 A CB 1.166 20.144 19.000 -0.037 0.000 1.277 11 A HN 1.004 nan 8.150 nan 0.000 0.400 12 I N 2.653 123.216 120.570 -0.012 0.000 2.410 12 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 12 I C -0.743 175.370 176.117 -0.007 0.000 1.009 12 I CA -0.421 60.873 61.300 -0.009 0.000 1.111 12 I CB 1.690 39.688 38.000 -0.003 0.000 1.262 12 I HN 0.629 nan 8.210 nan 0.000 0.443 13 L N 6.252 127.469 121.223 -0.011 0.000 2.295 13 L HA 0.578 4.918 4.340 -0.000 0.000 0.285 13 L C -0.463 176.407 176.870 0.000 0.000 1.035 13 L CA 0.226 55.059 54.840 -0.011 0.000 0.806 13 L CB 1.198 43.246 42.059 -0.019 0.000 1.214 13 L HN 0.602 nan 8.230 nan 0.000 0.426 14 S N 3.830 119.532 115.700 0.004 0.000 2.548 14 S HA 0.740 5.210 4.470 -0.000 0.000 0.286 14 S C -0.718 173.905 174.600 0.038 0.000 1.098 14 S CA -0.709 57.506 58.200 0.025 0.000 0.930 14 S CB 2.010 65.233 63.200 0.037 0.000 1.070 14 S HN 0.563 nan 8.310 nan 0.000 0.480 15 V N -0.271 119.679 119.914 0.060 0.000 3.113 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.316 15 V C -0.412 175.750 176.094 0.114 0.000 1.125 15 V CA -1.452 60.908 62.300 0.099 0.000 1.026 15 V CB 1.204 33.072 31.823 0.075 0.000 1.080 15 V HN 0.835 nan 8.190 nan 0.000 0.444 16 R N 1.568 122.154 120.500 0.143 0.000 2.543 16 R HA 0.395 4.735 4.340 -0.000 0.000 0.277 16 R C -0.415 175.920 176.300 0.057 0.000 1.074 16 R CA -0.301 55.851 56.100 0.086 0.000 1.076 16 R CB 0.632 30.966 30.300 0.057 0.000 0.993 16 R HN 0.820 nan 8.270 nan 0.000 0.459 17 K N 1.640 122.063 120.400 0.039 0.000 2.579 17 K HA 0.225 4.545 4.320 -0.000 0.000 0.250 17 K C -1.267 175.345 176.600 0.020 0.000 0.952 17 K CA -0.135 56.170 56.287 0.030 0.000 0.857 17 K CB 1.506 34.024 32.500 0.029 0.000 1.123 17 K HN 0.716 nan 8.250 nan 0.000 0.433 18 E N 3.759 123.970 120.200 0.018 0.000 2.102 18 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 18 E C -1.007 175.599 176.600 0.011 0.000 0.894 18 E CA -0.873 55.534 56.400 0.011 0.000 0.746 18 E CB 1.028 30.732 29.700 0.008 0.000 1.129 18 E HN 0.598 nan 8.360 nan 0.000 0.416 19 N N 2.964 121.670 118.700 0.010 0.000 2.401 19 N HA 0.108 4.847 4.740 -0.000 0.000 0.255 19 N C 0.347 175.861 175.510 0.007 0.000 1.110 19 N CA -0.290 52.766 53.050 0.009 0.000 0.949 19 N CB 1.038 39.530 38.487 0.008 0.000 1.110 19 N HN 0.551 nan 8.380 nan 0.000 0.490 20 I N 3.007 123.581 120.570 0.007 0.000 2.406 20 I HA 0.088 4.258 4.170 -0.000 0.000 0.249 20 I C 1.590 177.709 176.117 0.004 0.000 1.122 20 I CA 1.375 62.678 61.300 0.006 0.000 1.431 20 I CB -0.468 37.536 38.000 0.007 0.000 1.087 20 I HN 0.842 nan 8.210 nan 0.000 0.424 21 G N -0.364 108.439 108.800 0.005 0.000 2.680 21 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 21 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 21 G C 0.554 175.457 174.900 0.005 0.000 1.460 21 G CA 0.131 45.234 45.100 0.005 0.000 1.275 21 G HN 0.139 nan 8.290 nan 0.000 0.506 22 E N 1.461 121.664 120.200 0.005 0.000 2.501 22 E HA 0.304 4.654 4.350 -0.000 0.000 0.200 22 E C 0.761 177.363 176.600 0.004 0.000 1.016 22 E CA 0.266 56.668 56.400 0.004 0.000 0.921 22 E CB -0.113 29.590 29.700 0.005 0.000 1.034 22 E HN 0.417 nan 8.360 nan 0.000 0.468 23 N N 1.337 120.039 118.700 0.003 0.000 2.727 23 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 23 N C -0.905 174.607 175.510 0.002 0.000 1.048 23 N CA 0.945 53.996 53.050 0.002 0.000 0.714 23 N CB -1.135 37.353 38.487 0.001 0.000 0.959 23 N HN 0.382 nan 8.380 nan 0.000 0.544 24 E N 0.393 120.595 120.200 0.004 0.000 2.166 24 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 24 E C -0.238 176.365 176.600 0.005 0.000 0.941 24 E CA -0.575 55.827 56.400 0.005 0.000 0.784 24 E CB 1.044 30.748 29.700 0.006 0.000 1.115 24 E HN 0.108 nan 8.360 nan 0.000 0.399 25 K N 4.315 124.717 120.400 0.004 0.000 2.675 25 K HA 0.122 4.442 4.320 -0.000 0.000 0.224 25 K C -1.270 175.333 176.600 0.005 0.000 1.003 25 K CA -0.358 55.931 56.287 0.003 0.000 1.034 25 K CB 0.594 33.092 32.500 -0.003 0.000 1.218 25 K HN 0.550 nan 8.250 nan 0.000 0.507 26 E N 3.999 124.206 120.200 0.012 0.000 2.410 26 E HA 0.268 4.618 4.350 -0.000 0.000 0.269 26 E C -1.266 175.350 176.600 0.027 0.000 0.937 26 E CA -0.867 55.543 56.400 0.016 0.000 0.793 26 E CB 1.145 30.854 29.700 0.015 0.000 1.314 26 E HN 0.199 nan 8.360 nan 0.000 0.447 27 L N 1.803 123.047 121.223 0.035 0.000 2.349 27 L HA 0.232 4.572 4.340 -0.000 0.000 0.275 27 L C -0.134 176.759 176.870 0.038 0.000 1.115 27 L CA 0.047 54.917 54.840 0.049 0.000 0.820 27 L CB 1.037 43.132 42.059 0.060 0.000 1.135 27 L HN 0.678 nan 8.230 nan 0.000 0.445 28 E N 3.781 124.005 120.200 0.040 0.000 2.256 28 E HA 0.507 4.856 4.350 -0.000 0.000 0.268 28 E C -0.431 176.185 176.600 0.028 0.000 0.877 28 E CA -0.753 55.665 56.400 0.029 0.000 0.757 28 E CB 1.056 30.771 29.700 0.026 0.000 1.183 28 E HN 0.460 nan 8.360 nan 0.000 0.418 29 I N 3.990 124.572 120.570 0.021 0.000 2.587 29 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 29 I C 1.542 177.667 176.117 0.014 0.000 1.134 29 I CA 0.252 61.561 61.300 0.015 0.000 1.410 29 I CB 0.401 38.407 38.000 0.009 0.000 1.392 29 I HN 0.789 nan 8.210 nan 0.000 0.545 30 I N 1.052 121.631 120.570 0.014 0.000 4.035 30 I HA 0.314 4.484 4.170 -0.000 0.000 0.321 30 I C 0.512 176.635 176.117 0.009 0.000 1.289 30 I CA 0.228 61.537 61.300 0.015 0.000 1.236 30 I CB 0.535 38.549 38.000 0.024 0.000 1.076 30 I HN 0.374 nan 8.210 nan 0.000 0.418 31 S N 0.534 116.235 115.700 0.002 0.000 2.546 31 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 31 S C -1.176 173.416 174.600 -0.014 0.000 1.121 31 S CA -0.524 57.672 58.200 -0.007 0.000 0.887 31 S CB 2.618 65.814 63.200 -0.007 0.000 1.094 31 S HN 0.442 nan 8.310 nan 0.000 0.474 32 E N 1.795 121.982 120.200 -0.022 0.000 2.354 32 E HA 0.590 4.940 4.350 -0.000 0.000 0.283 32 E C -1.637 174.942 176.600 -0.034 0.000 0.938 32 E CA -0.617 55.768 56.400 -0.025 0.000 0.777 32 E CB 1.183 30.871 29.700 -0.019 0.000 1.222 32 E HN 0.689 nan 8.360 nan 0.000 0.423 33 I N 0.520 121.066 120.570 -0.040 0.000 2.828 33 I HA 0.583 4.753 4.170 -0.000 0.000 0.302 33 I C -0.142 175.941 176.117 -0.057 0.000 1.101 33 I CA -0.923 60.348 61.300 -0.049 0.000 1.031 33 I CB 2.045 40.014 38.000 -0.052 0.000 1.231 33 I HN 0.347 nan 8.210 nan 0.000 0.427 34 K N 2.818 123.172 120.400 -0.076 0.000 3.290 34 K HA 0.308 4.628 4.320 -0.000 0.000 0.271 34 K C -0.206 176.292 176.600 -0.170 0.000 1.071 34 K CA -0.566 55.657 56.287 -0.105 0.000 1.609 34 K CB -0.287 32.150 32.500 -0.106 0.000 2.191 34 K HN 0.612 nan 8.250 nan 0.000 0.698 35 N N 0.092 118.597 118.700 -0.324 0.000 2.454 35 N HA 0.287 5.027 4.740 -0.000 0.000 0.254 35 N C 0.316 175.507 175.510 -0.531 0.000 1.228 35 N CA 0.841 53.551 53.050 -0.567 0.000 0.900 35 N CB 0.752 38.501 38.487 -1.230 0.000 1.089 35 N HN 0.710 nan 8.380 nan 0.000 0.449 36 G N -0.392 108.309 108.800 -0.164 0.000 2.373 36 G HA2 0.197 4.157 3.960 -0.000 0.000 0.250 36 G HA3 0.197 4.157 3.960 -0.000 0.000 0.250 36 G C -1.905 173.212 174.900 0.362 0.000 1.304 36 G CA -0.890 44.311 45.100 0.167 0.000 0.948 36 G HN 0.403 nan 8.290 nan 0.000 0.474 37 L N 0.633 122.004 121.223 0.247 0.000 2.362 37 L HA 0.722 5.061 4.340 -0.000 0.000 0.271 37 L C -0.311 176.561 176.870 0.003 0.000 1.002 37 L CA -0.850 54.076 54.840 0.142 0.000 0.818 37 L CB 2.229 44.381 42.059 0.155 0.000 1.298 37 L HN 0.628 nan 8.230 nan 0.000 0.420 38 I N 1.811 122.349 120.570 -0.053 0.000 2.359 38 I HA 0.397 4.566 4.170 -0.000 0.000 0.294 38 I C -0.931 175.040 176.117 -0.244 0.000 0.987 38 I CA -0.161 61.015 61.300 -0.207 0.000 1.225 38 I CB 0.923 38.754 38.000 -0.281 0.000 1.366 38 I HN 0.643 nan 8.210 nan 0.000 0.466 39 C N 7.387 126.506 119.300 -0.303 0.000 2.316 39 C HA 0.443 4.903 4.460 -0.000 0.000 0.324 39 C C -0.412 174.444 174.990 -0.224 0.000 1.226 39 C CA -0.768 58.149 59.018 -0.168 0.000 1.450 39 C CB -0.339 27.372 27.740 -0.049 0.000 2.123 39 C HN 0.540 nan 8.230 nan 0.000 0.454 40 F N 3.302 123.282 119.950 0.050 0.000 2.421 40 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 40 F C 0.444 176.293 175.800 0.081 0.000 1.115 40 F CA -0.238 57.792 58.000 0.050 0.000 1.160 40 F CB 0.422 39.429 39.000 0.012 0.000 1.123 40 F HN 0.398 nan 8.300 nan 0.000 0.508 41 L N 3.691 125.074 121.223 0.267 0.000 2.280 41 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 41 L C 0.099 177.145 176.870 0.293 0.000 1.023 41 L CA -0.417 54.588 54.840 0.276 0.000 0.819 41 L CB 1.023 43.290 42.059 0.348 0.000 1.212 41 L HN 0.730 nan 8.230 nan 0.000 0.420 42 G N 5.957 114.919 108.800 0.269 0.000 2.368 42 G HA2 0.569 4.529 3.960 -0.000 0.000 0.320 42 G HA3 0.569 4.529 3.960 -0.000 0.000 0.320 42 G C -0.714 174.570 174.900 0.640 0.000 1.158 42 G CA -0.464 44.864 45.100 0.381 0.000 0.912 42 G HN 0.559 nan 8.290 nan 0.000 0.456 43 I N 2.733 123.650 120.570 0.578 0.000 2.321 43 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 43 I C 0.407 176.549 176.117 0.042 0.000 0.998 43 I CA -0.953 60.593 61.300 0.410 0.000 1.227 43 I CB 1.351 39.588 38.000 0.396 0.000 1.368 43 I HN 0.455 nan 8.210 nan 0.000 0.466 44 H N 6.963 125.837 119.070 -0.326 0.000 2.551 44 H HA 0.136 4.692 4.556 -0.001 0.000 0.358 44 H C 0.706 175.822 175.328 -0.354 0.000 1.151 44 H CA -0.080 55.499 56.048 -0.782 0.000 1.374 44 H CB 1.544 30.934 29.762 -0.619 0.000 1.473 44 H HN 0.716 nan 8.280 nan 0.000 0.574 45 K N 2.396 122.462 120.400 -0.556 0.000 2.209 45 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 45 K C 0.179 176.774 176.600 -0.007 0.000 1.048 45 K CA 1.359 57.503 56.287 -0.239 0.000 0.940 45 K CB 0.259 32.588 32.500 -0.284 0.000 0.729 45 K HN 0.339 nan 8.250 nan 0.000 0.451 46 N N 1.605 120.499 118.700 0.324 0.000 2.320 46 N HA 0.077 4.817 4.740 -0.000 0.000 0.237 46 N C -0.956 174.623 175.510 0.114 0.000 1.129 46 N CA -0.033 53.120 53.050 0.172 0.000 0.854 46 N CB 0.321 38.893 38.487 0.142 0.000 1.083 46 N HN 0.197 nan 8.380 nan 0.000 0.504 47 D N 0.975 121.416 120.400 0.069 0.000 2.345 47 D HA 0.108 4.747 4.640 -0.000 0.000 0.247 47 D C 0.863 177.155 176.300 -0.014 0.000 1.108 47 D CA 0.384 54.412 54.000 0.047 0.000 0.894 47 D CB 1.320 42.117 40.800 -0.006 0.000 1.203 47 D HN 0.207 nan 8.370 nan 0.000 0.430 48 T N -1.335 113.316 114.554 0.162 0.000 2.938 48 T HA 0.159 4.509 4.350 -0.000 0.000 0.285 48 T C 1.118 176.105 174.700 0.479 0.000 1.028 48 T CA -0.940 61.312 62.100 0.253 0.000 1.005 48 T CB 0.998 69.973 68.868 0.178 0.000 1.157 48 T HN 0.560 nan 8.240 nan 0.000 0.550 49 W N 0.550 122.017 121.300 0.279 0.000 2.392 49 W HA -0.116 4.544 4.660 0.000 0.000 0.279 49 W C 1.248 177.848 176.519 0.135 0.000 1.225 49 W CA 1.337 58.813 57.345 0.220 0.000 1.233 49 W CB 0.047 29.581 29.460 0.124 0.000 1.122 49 W HN 0.807 nan 8.180 nan 0.000 0.561 50 E N 0.566 120.833 120.200 0.111 0.000 2.110 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 50 E C 1.687 178.264 176.600 -0.038 0.000 0.988 50 E CA 1.736 58.129 56.400 -0.011 0.000 0.804 50 E CB -0.676 29.054 29.700 0.051 0.000 0.745 50 E HN 0.282 nan 8.360 nan 0.000 0.458 51 D N 0.105 120.535 120.400 0.049 0.000 2.117 51 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 51 D C 1.842 178.141 176.300 -0.000 0.000 0.987 51 D CA 1.424 55.467 54.000 0.071 0.000 0.829 51 D CB -0.123 40.772 40.800 0.159 0.000 0.961 51 D HN 0.206 nan 8.370 nan 0.000 0.460 52 A N 1.451 124.205 122.820 -0.109 0.000 1.883 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 52 A C 2.453 179.722 177.584 -0.526 0.000 1.186 52 A CA 1.020 52.828 52.037 -0.381 0.000 0.624 52 A CB -0.908 17.602 19.000 -0.816 0.000 0.822 52 A HN 0.164 nan 8.150 nan 0.000 0.444 53 L N -2.317 118.515 121.223 -0.650 0.000 2.042 53 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 53 L C 2.606 179.320 176.870 -0.260 0.000 1.076 53 L CA 1.899 56.430 54.840 -0.516 0.000 0.749 53 L CB -0.687 41.104 42.059 -0.447 0.000 0.893 53 L HN 0.586 nan 8.230 nan 0.000 0.432 54 Y N 0.622 120.775 120.300 -0.244 0.000 2.128 54 Y HA -0.292 4.258 4.550 -0.001 0.000 0.284 54 Y C 2.544 178.355 175.900 -0.148 0.000 1.154 54 Y CA 1.533 59.541 58.100 -0.154 0.000 1.149 54 Y CB 0.016 38.416 38.460 -0.099 0.000 0.976 54 Y HN -0.034 nan 8.280 nan 0.000 0.505 55 I N 0.384 120.936 120.570 -0.030 0.000 2.127 55 I HA -0.349 3.820 4.170 -0.000 0.000 0.241 55 I C 2.481 178.496 176.117 -0.171 0.000 1.075 55 I CA 1.725 62.985 61.300 -0.068 0.000 1.334 55 I CB -1.368 36.631 38.000 -0.002 0.000 1.040 55 I HN 0.340 nan 8.210 nan 0.000 0.405 56 I N 0.218 120.569 120.570 -0.365 0.000 2.163 56 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 56 I C 2.850 178.781 176.117 -0.310 0.000 1.085 56 I CA 1.401 62.336 61.300 -0.609 0.000 1.347 56 I CB -0.464 36.984 38.000 -0.919 0.000 1.044 56 I HN 0.239 nan 8.210 nan 0.000 0.408 57 R N 1.241 121.563 120.500 -0.297 0.000 2.083 57 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 57 R C 2.350 178.519 176.300 -0.218 0.000 1.137 57 R CA 1.515 57.472 56.100 -0.238 0.000 0.951 57 R CB -0.037 30.108 30.300 -0.258 0.000 0.851 57 R HN 0.135 nan 8.270 nan 0.000 0.434 58 K N 0.429 120.648 120.400 -0.302 0.000 2.026 58 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 58 K C 2.225 178.780 176.600 -0.077 0.000 1.048 58 K CA 1.473 57.616 56.287 -0.239 0.000 0.929 58 K CB -0.804 31.501 32.500 -0.325 0.000 0.713 58 K HN 0.321 nan 8.250 nan 0.000 0.439 59 C N 0.954 120.254 119.300 -0.000 0.000 2.413 59 C HA -0.070 4.390 4.460 -0.000 0.000 0.276 59 C C 2.767 177.829 174.990 0.120 0.000 1.248 59 C CA 0.566 59.654 59.018 0.118 0.000 1.742 59 C CB -0.901 27.018 27.740 0.298 0.000 2.017 59 C HN 0.377 nan 8.230 nan 0.000 0.481 60 L N 0.592 121.870 121.223 0.092 0.000 2.395 60 L HA -0.011 4.329 4.340 -0.000 0.000 0.218 60 L C 1.841 178.689 176.870 -0.037 0.000 1.130 60 L CA 1.040 55.893 54.840 0.022 0.000 0.826 60 L CB -0.396 41.658 42.059 -0.007 0.000 0.941 60 L HN 0.518 nan 8.230 nan 0.000 0.451 61 N N -0.959 117.726 118.700 -0.025 0.000 2.193 61 N HA 0.187 4.927 4.740 -0.000 0.000 0.210 61 N C 0.387 175.903 175.510 0.010 0.000 1.215 61 N CA -0.107 52.925 53.050 -0.030 0.000 0.901 61 N CB 1.052 39.501 38.487 -0.064 0.000 1.060 61 N HN 0.162 nan 8.380 nan 0.000 0.508 62 L N 2.389 123.628 121.223 0.026 0.000 2.559 62 L HA 0.043 4.383 4.340 -0.000 0.000 0.274 62 L C 0.425 177.367 176.870 0.119 0.000 1.205 62 L CA 0.317 55.186 54.840 0.049 0.000 0.907 62 L CB 0.291 42.371 42.059 0.034 0.000 1.153 62 L HN -0.178 nan 8.230 nan 0.000 0.490 63 R N 5.419 125.997 120.500 0.131 0.000 2.308 63 R HA 0.221 4.561 4.340 -0.000 0.000 0.325 63 R C 0.325 176.784 176.300 0.265 0.000 1.161 63 R CA -0.043 56.175 56.100 0.196 0.000 1.022 63 R CB 0.282 30.679 30.300 0.162 0.000 1.091 63 R HN 0.635 nan 8.270 nan 0.000 0.497 64 L N 0.990 122.331 121.223 0.198 0.000 2.766 64 L HA 0.300 4.640 4.340 -0.000 0.000 0.242 64 L C -0.005 176.634 176.870 -0.384 0.000 1.136 64 L CA -0.193 54.626 54.840 -0.034 0.000 0.933 64 L CB 0.365 42.222 42.059 -0.336 0.000 1.241 64 L HN 0.468 nan 8.230 nan 0.000 0.522 65 W N 1.483 122.770 121.300 -0.023 0.000 2.475 65 W HA 0.323 4.983 4.660 -0.001 0.000 0.317 65 W C -0.111 176.319 176.519 -0.148 0.000 1.046 65 W CA -0.936 56.355 57.345 -0.090 0.000 1.215 65 W CB 1.286 30.741 29.460 -0.008 0.000 1.335 65 W HN -0.025 nan 8.180 nan 0.000 0.471 66 N N 2.248 120.921 118.700 -0.045 0.000 2.267 66 N HA -0.052 4.688 4.740 -0.000 0.000 0.226 66 N C -0.319 175.205 175.510 0.024 0.000 1.314 66 N CA 0.591 53.594 53.050 -0.079 0.000 0.887 66 N CB 0.302 38.703 38.487 -0.142 0.000 1.120 66 N HN 0.368 nan 8.380 nan 0.000 0.440 67 N N -0.995 117.705 118.700 -0.001 0.000 3.261 67 N HA 0.255 4.994 4.740 -0.000 0.000 0.227 67 N C -1.705 173.803 175.510 -0.004 0.000 1.338 67 N CA 0.863 53.915 53.050 0.004 0.000 0.833 67 N CB -0.107 38.384 38.487 0.007 0.000 1.606 67 N HN 0.599 nan 8.380 nan 0.000 0.649 68 D N 1.331 121.727 120.400 -0.006 0.000 2.737 68 D HA -0.066 4.573 4.640 -0.000 0.000 0.243 68 D C 0.778 177.076 176.300 -0.003 0.000 1.109 68 D CA 1.799 55.796 54.000 -0.005 0.000 0.702 68 D CB -2.631 38.166 40.800 -0.006 0.000 1.068 68 D HN 1.938 nan 8.370 nan 0.000 0.432 69 N N -2.107 116.590 118.700 -0.006 0.000 2.984 69 N HA -0.181 4.559 4.740 -0.000 0.000 0.227 69 N C 0.519 176.030 175.510 0.000 0.000 0.903 69 N CA 2.078 55.126 53.050 -0.004 0.000 0.995 69 N CB -1.849 36.639 38.487 0.001 0.000 1.065 69 N HN 1.423 nan 8.380 nan 0.000 0.585 70 K N 1.087 121.487 120.400 -0.001 0.000 2.244 70 K HA 0.607 4.927 4.320 -0.000 0.000 0.260 70 K C 0.360 176.953 176.600 -0.011 0.000 0.951 70 K CA 0.119 56.412 56.287 0.011 0.000 0.826 70 K CB 1.770 34.282 32.500 0.021 0.000 1.108 70 K HN 0.559 nan 8.250 nan 0.000 0.433 71 T N -1.681 112.870 114.554 -0.006 0.000 2.945 71 T HA 0.334 4.683 4.350 -0.000 0.000 0.286 71 T C -0.291 174.415 174.700 0.009 0.000 1.025 71 T CA -0.818 61.206 62.100 -0.127 0.000 1.039 71 T CB 0.268 69.024 68.868 -0.186 0.000 1.068 71 T HN 0.806 nan 8.240 nan 0.000 0.497 72 W N 0.353 121.664 121.300 0.019 0.000 5.963 72 W HA -0.162 4.498 4.660 -0.000 0.000 0.400 72 W C 0.418 176.953 176.519 0.028 0.000 1.530 72 W CA 0.686 58.036 57.345 0.008 0.000 1.004 72 W CB -1.702 27.754 29.460 -0.007 0.000 2.706 72 W HN 0.938 nan 8.180 nan 0.000 1.495 73 D N -0.289 120.203 120.400 0.153 0.000 2.597 73 D HA 0.038 4.678 4.640 -0.000 0.000 0.261 73 D C 0.939 177.308 176.300 0.116 0.000 1.023 73 D CA 1.024 55.094 54.000 0.117 0.000 0.927 73 D CB 0.397 41.236 40.800 0.066 0.000 1.168 73 D HN -0.243 nan 8.370 nan 0.000 0.491 74 K N 1.302 121.793 120.400 0.152 0.000 2.207 74 K HA 0.352 4.672 4.320 -0.000 0.000 0.255 74 K C -0.264 176.494 176.600 0.264 0.000 0.941 74 K CA -0.701 55.668 56.287 0.136 0.000 0.825 74 K CB 1.627 34.158 32.500 0.051 0.000 1.119 74 K HN 0.207 nan 8.250 nan 0.000 0.430 75 N N -0.765 118.022 118.700 0.146 0.000 2.478 75 N HA 0.096 4.835 4.740 -0.000 0.000 0.275 75 N C 0.728 176.283 175.510 0.076 0.000 1.221 75 N CA -0.726 52.445 53.050 0.201 0.000 0.979 75 N CB 0.418 38.948 38.487 0.073 0.000 1.202 75 N HN 0.124 nan 8.380 nan 0.000 0.564 76 V N 0.041 120.051 119.914 0.160 0.000 2.720 76 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 76 V C 1.809 177.764 176.094 -0.231 0.000 1.082 76 V CA 1.770 64.048 62.300 -0.037 0.000 1.101 76 V CB -0.726 31.222 31.823 0.208 0.000 0.693 76 V HN 0.683 nan 8.190 nan 0.000 0.479 77 K N -0.646 119.555 120.400 -0.332 0.000 2.116 77 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 77 K C 1.863 178.321 176.600 -0.236 0.000 1.052 77 K CA 1.364 57.373 56.287 -0.465 0.000 0.952 77 K CB -0.229 31.932 32.500 -0.565 0.000 0.729 77 K HN 0.459 nan 8.250 nan 0.000 0.446 78 D N 1.336 121.603 120.400 -0.221 0.000 2.104 78 D HA -0.160 4.479 4.640 -0.000 0.000 0.194 78 D C 1.702 177.836 176.300 -0.277 0.000 0.994 78 D CA 1.256 55.142 54.000 -0.192 0.000 0.830 78 D CB -0.120 40.593 40.800 -0.146 0.000 0.959 78 D HN 0.125 nan 8.370 nan 0.000 0.452 79 L N 0.049 120.973 121.223 -0.499 0.000 2.599 79 L HA 0.035 4.375 4.340 -0.000 0.000 0.230 79 L C 0.340 176.819 176.870 -0.653 0.000 1.141 79 L CA -0.058 54.311 54.840 -0.787 0.000 0.877 79 L CB -0.532 40.553 42.059 -1.624 0.000 1.009 79 L HN -0.033 nan 8.230 nan 0.000 0.447 80 N N -1.006 117.503 118.700 -0.317 0.000 2.740 80 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 80 N C -0.549 175.018 175.510 0.094 0.000 1.062 80 N CA 0.436 53.462 53.050 -0.040 0.000 0.704 80 N CB -1.024 37.445 38.487 -0.030 0.000 0.968 80 N HN 0.161 nan 8.380 nan 0.000 0.547 81 Y N 0.342 120.601 120.300 -0.068 0.000 2.408 81 Y HA 0.508 5.057 4.550 -0.000 0.000 0.324 81 Y C 1.341 177.275 175.900 0.056 0.000 1.302 81 Y CA -0.925 57.113 58.100 -0.104 0.000 1.384 81 Y CB 0.576 38.831 38.460 -0.342 0.000 1.367 81 Y HN 0.119 nan 8.280 nan 0.000 0.525 82 E N 0.199 120.505 120.200 0.177 0.000 2.232 82 E HA 0.607 4.957 4.350 -0.000 0.000 0.264 82 E C -1.564 175.095 176.600 0.098 0.000 0.973 82 E CA -0.831 55.632 56.400 0.105 0.000 0.849 82 E CB 1.628 31.331 29.700 0.005 0.000 1.198 82 E HN 0.213 nan 8.360 nan 0.000 0.407 83 L N 1.604 122.846 121.223 0.031 0.000 2.386 83 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 83 L C -1.322 175.471 176.870 -0.129 0.000 0.993 83 L CA -0.628 54.178 54.840 -0.057 0.000 0.819 83 L CB 1.474 43.441 42.059 -0.153 0.000 1.294 83 L HN 0.331 nan 8.230 nan 0.000 0.414 84 L N 4.881 126.020 121.223 -0.140 0.000 2.294 84 L HA 0.608 4.947 4.340 -0.000 0.000 0.283 84 L C -1.006 175.744 176.870 -0.201 0.000 1.015 84 L CA -0.177 54.571 54.840 -0.153 0.000 0.831 84 L CB 0.798 42.776 42.059 -0.134 0.000 1.217 84 L HN 0.303 nan 8.230 nan 0.000 0.420 85 I N 6.756 127.225 120.570 -0.167 0.000 2.312 85 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 85 I C -0.309 175.847 176.117 0.066 0.000 1.008 85 I CA -0.563 60.674 61.300 -0.106 0.000 1.226 85 I CB 1.332 39.241 38.000 -0.151 0.000 1.371 85 I HN 0.227 nan 8.210 nan 0.000 0.468 86 V N 4.840 124.759 119.914 0.008 0.000 2.448 86 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 86 V C 0.561 176.745 176.094 0.149 0.000 1.025 86 V CA -0.703 61.630 62.300 0.055 0.000 0.859 86 V CB 1.813 33.591 31.823 -0.075 0.000 0.988 86 V HN 0.842 nan 8.190 nan 0.000 0.431 87 S N 3.306 119.043 115.700 0.061 0.000 2.549 87 S HA 0.291 4.761 4.470 -0.000 0.000 0.283 87 S C -0.178 174.427 174.600 0.008 0.000 1.320 87 S CA -0.014 58.197 58.200 0.017 0.000 1.058 87 S CB 0.523 63.523 63.200 -0.334 0.000 0.882 87 S HN 0.784 nan 8.310 nan 0.000 0.498 88 Q N 4.397 124.253 119.800 0.094 0.000 3.412 88 Q HA 0.263 4.603 4.340 -0.000 0.000 0.219 88 Q C 0.034 176.026 176.000 -0.013 0.000 0.913 88 Q CA -0.530 55.278 55.803 0.008 0.000 0.722 88 Q CB -0.215 28.578 28.738 0.092 0.000 1.385 88 Q HN 0.736 nan 8.270 nan 0.000 0.461 89 F N 0.467 120.394 119.950 -0.038 0.000 2.269 89 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 89 F C 1.591 177.387 175.800 -0.006 0.000 1.082 89 F CA 1.541 59.542 58.000 0.003 0.000 1.360 89 F CB -0.826 38.098 39.000 -0.128 0.000 1.041 89 F HN 0.401 nan 8.300 nan 0.000 0.512 90 T N -1.044 112.944 114.554 -0.943 0.000 2.977 90 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 90 T C 1.809 176.464 174.700 -0.074 0.000 1.105 90 T CA 1.315 63.081 62.100 -0.556 0.000 1.116 90 T CB -0.996 67.525 68.868 -0.579 0.000 0.878 90 T HN 0.539 nan 8.240 nan 0.000 0.509 91 L N -0.958 120.199 121.223 -0.110 0.000 2.362 91 L HA 0.135 4.475 4.340 -0.000 0.000 0.219 91 L C 0.999 177.696 176.870 -0.287 0.000 1.134 91 L CA 0.889 55.631 54.840 -0.164 0.000 0.807 91 L CB -0.384 41.561 42.059 -0.190 0.000 0.927 91 L HN 0.273 nan 8.230 nan 0.000 0.447 92 F N -0.111 119.947 119.950 0.181 0.000 2.916 92 F HA 0.269 4.795 4.527 -0.000 0.000 0.294 92 F C 1.293 177.293 175.800 0.333 0.000 1.189 92 F CA -0.614 57.514 58.000 0.213 0.000 1.369 92 F CB -0.018 39.082 39.000 0.167 0.000 0.961 92 F HN -0.170 nan 8.300 nan 0.000 0.508 93 G N 1.008 110.053 108.800 0.409 0.000 2.393 93 G HA2 0.031 3.991 3.960 -0.000 0.000 0.311 93 G HA3 0.031 3.991 3.960 -0.000 0.000 0.311 93 G C -0.280 174.652 174.900 0.054 0.000 1.067 93 G CA -0.505 44.756 45.100 0.268 0.000 1.000 93 G HN 0.138 nan 8.290 nan 0.000 0.422 94 N N 1.940 120.640 118.700 0.001 0.000 2.420 94 N HA 0.076 4.816 4.740 -0.000 0.000 0.262 94 N C 0.862 176.345 175.510 -0.045 0.000 1.144 94 N CA 0.148 53.208 53.050 0.017 0.000 0.952 94 N CB 1.076 39.614 38.487 0.085 0.000 1.081 94 N HN 0.436 nan 8.380 nan 0.000 0.480 95 T N 0.357 114.895 114.554 -0.027 0.000 3.296 95 T HA 0.282 4.632 4.350 -0.000 0.000 0.285 95 T C 0.950 175.637 174.700 -0.021 0.000 1.014 95 T CA -0.384 61.692 62.100 -0.039 0.000 0.920 95 T CB 0.035 68.879 68.868 -0.039 0.000 1.143 95 T HN 0.382 nan 8.240 nan 0.000 0.522 96 K N 1.144 121.541 120.400 -0.006 0.000 2.305 96 K HA 0.208 4.528 4.320 -0.000 0.000 0.199 96 K C 0.913 177.511 176.600 -0.003 0.000 1.047 96 K CA 0.636 56.924 56.287 0.002 0.000 0.976 96 K CB 0.228 32.740 32.500 0.020 0.000 0.765 96 K HN 0.454 nan 8.250 nan 0.000 0.474 97 K N 1.231 121.626 120.400 -0.009 0.000 2.640 97 K HA 0.505 4.824 4.320 -0.000 0.000 0.245 97 K C -0.132 176.455 176.600 -0.021 0.000 0.962 97 K CA -0.146 56.133 56.287 -0.013 0.000 0.896 97 K CB 0.665 33.159 32.500 -0.011 0.000 1.147 97 K HN 0.295 nan 8.250 nan 0.000 0.445 98 G N 1.192 109.980 108.800 -0.020 0.000 2.795 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.664 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.664 98 G C -0.165 174.719 174.900 -0.027 0.000 1.381 98 G CA -0.126 44.961 45.100 -0.022 0.000 0.853 98 G HN 0.771 nan 8.290 nan 0.000 0.545 99 N N 0.033 118.719 118.700 -0.024 0.000 2.238 99 N HA 0.099 4.839 4.740 -0.000 0.000 0.222 99 N C 0.254 175.749 175.510 -0.025 0.000 1.133 99 N CA 0.214 53.250 53.050 -0.023 0.000 0.854 99 N CB 0.843 39.321 38.487 -0.015 0.000 1.041 99 N HN 0.545 nan 8.380 nan 0.000 0.510 100 K N 1.936 122.314 120.400 -0.036 0.000 2.265 100 K HA 0.360 4.680 4.320 -0.000 0.000 0.267 100 K C -2.548 173.984 176.600 -0.112 0.000 0.994 100 K CA -1.715 54.544 56.287 -0.046 0.000 0.860 100 K CB 1.359 33.840 32.500 -0.032 0.000 1.099 100 K HN -0.139 nan 8.250 nan 0.000 0.448 101 P HA 0.013 nan 4.420 nan 0.000 0.268 101 P C -1.284 175.606 177.300 -0.683 0.000 1.205 101 P CA -0.201 62.679 63.100 -0.366 0.000 0.771 101 P CB 0.598 32.101 31.700 -0.328 0.000 0.858 102 D N 0.935 120.988 120.400 -0.578 0.000 2.391 102 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 102 D C -1.040 175.046 176.300 -0.356 0.000 1.069 102 D CA -0.601 53.136 54.000 -0.438 0.000 0.831 102 D CB 0.473 41.207 40.800 -0.110 0.000 1.204 102 D HN 0.098 nan 8.370 nan 0.000 0.503 103 F N 2.462 122.532 119.950 0.200 0.000 2.923 103 F HA 0.163 4.690 4.527 -0.000 0.000 0.314 103 F C 1.690 177.562 175.800 0.120 0.000 1.196 103 F CA -0.622 57.498 58.000 0.199 0.000 1.320 103 F CB -0.206 38.954 39.000 0.267 0.000 0.953 103 F HN 0.613 nan 8.300 nan 0.000 0.505 104 H N -1.012 118.140 119.070 0.136 0.000 2.524 104 H HA 0.005 4.561 4.556 -0.000 0.000 0.282 104 H C 1.383 176.707 175.328 -0.007 0.000 1.016 104 H CA 0.931 57.015 56.048 0.060 0.000 1.270 104 H CB 0.162 29.941 29.762 0.028 0.000 1.394 104 H HN 0.226 nan 8.280 nan 0.000 0.568 105 L N 1.519 122.450 121.223 -0.486 0.000 2.418 105 L HA 0.275 4.615 4.340 -0.000 0.000 0.218 105 L C 1.443 177.936 176.870 -0.627 0.000 1.125 105 L CA 0.484 54.960 54.840 -0.605 0.000 0.835 105 L CB -1.178 40.592 42.059 -0.482 0.000 0.953 105 L HN 0.286 nan 8.230 nan 0.000 0.454 106 A N 0.440 123.127 122.820 -0.221 0.000 2.511 106 A HA 0.036 4.356 4.320 -0.000 0.000 0.242 106 A C 0.763 178.239 177.584 -0.181 0.000 1.069 106 A CA -0.090 51.869 52.037 -0.131 0.000 0.763 106 A CB -0.207 18.887 19.000 0.156 0.000 1.001 106 A HN 0.196 nan 8.150 nan 0.000 0.498 107 K N 1.331 121.630 120.400 -0.168 0.000 2.485 107 K HA -0.008 4.311 4.320 -0.000 0.000 0.277 107 K C 0.652 177.235 176.600 -0.029 0.000 0.990 107 K CA -0.010 56.222 56.287 -0.092 0.000 0.994 107 K CB 0.409 32.881 32.500 -0.047 0.000 0.906 107 K HN 0.851 nan 8.250 nan 0.000 0.488 108 E N 5.085 125.268 120.200 -0.028 0.000 2.392 108 E HA -0.001 4.349 4.350 -0.000 0.000 0.264 108 E C -1.949 174.672 176.600 0.035 0.000 1.024 108 E CA -1.467 54.923 56.400 -0.017 0.000 0.903 108 E CB 0.937 30.627 29.700 -0.016 0.000 0.963 108 E HN 0.348 nan 8.360 nan 0.000 0.432 109 P HA -0.162 nan 4.420 nan 0.000 0.217 109 P C 0.625 178.034 177.300 0.182 0.000 1.148 109 P CA 1.314 64.507 63.100 0.154 0.000 0.834 109 P CB 0.281 32.032 31.700 0.085 0.000 0.783 110 N N -1.100 117.651 118.700 0.084 0.000 2.148 110 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 110 N C 2.060 177.588 175.510 0.030 0.000 1.031 110 N CA 1.684 54.762 53.050 0.046 0.000 0.848 110 N CB -0.981 37.524 38.487 0.029 0.000 1.005 110 N HN 0.192 nan 8.380 nan 0.000 0.427 111 E N 1.375 121.598 120.200 0.039 0.000 2.118 111 E HA -0.053 4.296 4.350 -0.000 0.000 0.195 111 E C 2.035 178.691 176.600 0.093 0.000 0.992 111 E CA 1.515 57.942 56.400 0.046 0.000 0.804 111 E CB -0.922 28.788 29.700 0.017 0.000 0.741 111 E HN 0.439 nan 8.360 nan 0.000 0.458 112 A N 0.289 123.182 122.820 0.121 0.000 1.883 112 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 112 A C 2.463 180.121 177.584 0.122 0.000 1.186 112 A CA 1.831 54.008 52.037 0.232 0.000 0.624 112 A CB -0.531 18.684 19.000 0.358 0.000 0.822 112 A HN 0.635 nan 8.150 nan 0.000 0.444 113 L N 0.310 121.402 121.223 -0.218 0.000 2.012 113 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 113 L C 2.532 179.302 176.870 -0.167 0.000 1.073 113 L CA 2.204 56.650 54.840 -0.656 0.000 0.748 113 L CB -0.735 40.940 42.059 -0.640 0.000 0.891 113 L HN 0.301 nan 8.230 nan 0.000 0.431 114 I N -1.096 119.460 120.570 -0.024 0.000 2.127 114 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 114 I C 2.409 178.613 176.117 0.145 0.000 1.075 114 I CA 1.572 62.900 61.300 0.048 0.000 1.334 114 I CB -1.601 36.434 38.000 0.059 0.000 1.040 114 I HN 0.464 nan 8.210 nan 0.000 0.405 115 F N 0.430 120.423 119.950 0.072 0.000 2.065 115 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 115 F C 2.457 178.387 175.800 0.216 0.000 1.112 115 F CA 2.235 60.331 58.000 0.160 0.000 1.212 115 F CB -1.004 38.110 39.000 0.190 0.000 0.975 115 F HN 0.236 nan 8.300 nan 0.000 0.476 116 Y N 1.304 121.713 120.300 0.183 0.000 2.114 116 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 116 Y C 2.341 178.272 175.900 0.052 0.000 1.165 116 Y CA 2.276 60.449 58.100 0.122 0.000 1.148 116 Y CB -0.792 37.758 38.460 0.150 0.000 0.972 116 Y HN 0.063 nan 8.280 nan 0.000 0.504 117 N N 0.396 119.139 118.700 0.071 0.000 2.223 117 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 117 N C 1.668 177.149 175.510 -0.048 0.000 1.016 117 N CA 1.350 54.393 53.050 -0.011 0.000 0.863 117 N CB -0.252 38.249 38.487 0.022 0.000 0.983 117 N HN 0.457 nan 8.380 nan 0.000 0.429 118 K N 0.745 121.121 120.400 -0.041 0.000 2.057 118 K HA -0.005 4.314 4.320 -0.000 0.000 0.207 118 K C 2.070 178.723 176.600 0.089 0.000 1.049 118 K CA 0.691 56.955 56.287 -0.039 0.000 0.931 118 K CB -0.132 32.280 32.500 -0.147 0.000 0.714 118 K HN 0.208 nan 8.250 nan 0.000 0.440 119 I N 1.286 121.850 120.570 -0.011 0.000 2.179 119 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 119 I C 2.189 178.313 176.117 0.011 0.000 1.088 119 I CA 0.933 62.188 61.300 -0.076 0.000 1.357 119 I CB -0.320 37.568 38.000 -0.186 0.000 1.051 119 I HN 0.099 nan 8.210 nan 0.000 0.409 120 I N 0.657 121.190 120.570 -0.063 0.000 2.286 120 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 120 I C 2.144 178.316 176.117 0.092 0.000 1.115 120 I CA 1.621 62.935 61.300 0.024 0.000 1.392 120 I CB -1.377 36.546 38.000 -0.129 0.000 1.065 120 I HN 0.254 nan 8.210 nan 0.000 0.418 121 D N 0.546 120.975 120.400 0.047 0.000 2.117 121 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 121 D C 2.129 178.480 176.300 0.085 0.000 0.987 121 D CA 1.136 55.168 54.000 0.053 0.000 0.829 121 D CB -0.039 40.774 40.800 0.022 0.000 0.961 121 D HN 0.282 nan 8.370 nan 0.000 0.460 122 E N -0.122 120.138 120.200 0.100 0.000 2.077 122 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 122 E C 1.873 178.488 176.600 0.026 0.000 0.989 122 E CA 0.679 57.123 56.400 0.074 0.000 0.800 122 E CB -0.428 29.329 29.700 0.095 0.000 0.746 122 E HN 0.142 nan 8.360 nan 0.000 0.452 123 F N 1.109 121.062 119.950 0.007 0.000 2.091 123 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 123 F C 2.141 177.977 175.800 0.061 0.000 1.103 123 F CA 1.730 59.742 58.000 0.021 0.000 1.228 123 F CB -0.245 38.753 39.000 -0.004 0.000 0.984 123 F HN 0.037 nan 8.300 nan 0.000 0.477 124 K N -0.197 120.340 120.400 0.229 0.000 2.062 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 124 K C 2.105 178.766 176.600 0.102 0.000 1.051 124 K CA 1.277 57.638 56.287 0.124 0.000 0.941 124 K CB -0.243 32.294 32.500 0.062 0.000 0.719 124 K HN 0.137 nan 8.250 nan 0.000 0.440 125 K N 1.399 121.853 120.400 0.090 0.000 2.097 125 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 125 K C 1.776 178.426 176.600 0.083 0.000 1.049 125 K CA 1.429 57.758 56.287 0.070 0.000 0.933 125 K CB 0.162 32.697 32.500 0.058 0.000 0.717 125 K HN 0.169 nan 8.250 nan 0.000 0.442 126 Q N -1.412 118.449 119.800 0.102 0.000 2.425 126 Q HA -0.061 4.278 4.340 -0.000 0.000 0.204 126 Q C 0.615 176.725 176.000 0.184 0.000 0.933 126 Q CA 0.394 56.253 55.803 0.095 0.000 0.939 126 Q CB 0.377 29.131 28.738 0.028 0.000 1.044 126 Q HN 0.323 nan 8.270 nan 0.000 0.513 127 Y N -0.268 120.066 120.300 0.057 0.000 2.977 127 Y HA 0.354 4.903 4.550 -0.001 0.000 0.130 127 Y C -0.798 175.122 175.900 0.034 0.000 0.885 127 Y CA -0.292 57.839 58.100 0.051 0.000 1.879 127 Y CB 0.686 39.196 38.460 0.084 0.000 1.258 127 Y HN -0.080 nan 8.280 nan 0.000 0.284 128 N N 0.646 119.298 118.700 -0.081 0.000 2.521 128 N HA 0.168 4.908 4.740 -0.000 0.000 0.269 128 N C -0.915 174.472 175.510 -0.204 0.000 1.079 128 N CA 0.005 52.912 53.050 -0.239 0.000 0.980 128 N CB 1.136 39.317 38.487 -0.509 0.000 1.667 128 N HN 0.242 nan 8.380 nan 0.000 0.498 129 D N 1.212 121.550 120.400 -0.105 0.000 2.239 129 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 129 D C 0.413 176.653 176.300 -0.101 0.000 0.993 129 D CA 1.432 55.388 54.000 -0.073 0.000 0.874 129 D CB 0.248 41.021 40.800 -0.046 0.000 0.922 129 D HN 0.640 nan 8.370 nan 0.000 0.464 130 D N -1.179 119.134 120.400 -0.145 0.000 2.349 130 D HA 0.032 4.671 4.640 -0.000 0.000 0.214 130 D C 1.189 177.391 176.300 -0.163 0.000 1.063 130 D CA 0.335 54.258 54.000 -0.129 0.000 0.847 130 D CB 0.345 41.079 40.800 -0.110 0.000 0.933 130 D HN -0.123 nan 8.370 nan 0.000 0.513 131 K N -0.052 120.191 120.400 -0.261 0.000 2.358 131 K HA 0.180 4.499 4.320 -0.000 0.000 0.197 131 K C -0.092 176.419 176.600 -0.148 0.000 1.025 131 K CA 0.026 56.148 56.287 -0.275 0.000 1.104 131 K CB 1.398 33.483 32.500 -0.692 0.000 0.855 131 K HN 0.149 nan 8.250 nan 0.000 0.531 132 I N 2.864 123.358 120.570 -0.127 0.000 2.354 132 I HA 0.218 4.387 4.170 -0.000 0.000 0.286 132 I C -0.028 176.036 176.117 -0.088 0.000 1.007 132 I CA -0.784 60.450 61.300 -0.111 0.000 1.167 132 I CB 1.095 39.042 38.000 -0.087 0.000 1.320 132 I HN -0.259 nan 8.210 nan 0.000 0.458 133 K N 7.174 127.521 120.400 -0.088 0.000 2.166 133 K HA 0.757 5.077 4.320 -0.000 0.000 0.245 133 K C -0.199 176.377 176.600 -0.041 0.000 0.967 133 K CA -0.631 55.624 56.287 -0.053 0.000 0.863 133 K CB 2.835 35.307 32.500 -0.047 0.000 1.107 133 K HN 0.673 nan 8.250 nan 0.000 0.436 134 I N -3.498 117.079 120.570 0.013 0.000 3.264 134 I HA 0.698 4.868 4.170 -0.000 0.000 0.315 134 I C 0.185 176.347 176.117 0.076 0.000 1.154 134 I CA -1.127 60.221 61.300 0.081 0.000 0.962 134 I CB 1.987 40.093 38.000 0.176 0.000 1.265 134 I HN 0.521 nan 8.210 nan 0.000 0.463 135 G N 0.851 109.715 108.800 0.106 0.000 2.641 135 G HA2 0.389 4.349 3.960 -0.000 0.000 0.239 135 G HA3 0.389 4.349 3.960 -0.000 0.000 0.239 135 G C -1.071 173.880 174.900 0.085 0.000 1.402 135 G CA -0.740 44.395 45.100 0.057 0.000 1.046 135 G HN 0.738 nan 8.290 nan 0.000 0.565 136 K N 0.245 120.678 120.400 0.054 0.000 2.354 136 K HA 0.291 4.610 4.320 -0.000 0.000 0.257 136 K C -0.811 175.835 176.600 0.078 0.000 1.062 136 K CA -0.667 55.669 56.287 0.081 0.000 0.971 136 K CB 0.315 32.852 32.500 0.061 0.000 1.305 136 K HN 0.275 nan 8.250 nan 0.000 0.449 137 F N 3.027 122.955 119.950 -0.038 0.000 2.623 137 F HA 0.025 4.552 4.527 0.000 0.000 0.386 137 F C 1.391 177.164 175.800 -0.045 0.000 1.068 137 F CA 2.223 60.160 58.000 -0.105 0.000 1.265 137 F CB 0.478 39.398 39.000 -0.133 0.000 1.026 137 F HN 0.915 nan 8.300 nan 0.000 0.568 138 G N 3.671 112.138 108.800 -0.554 0.000 2.189 138 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 138 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 138 G C 0.046 174.897 174.900 -0.082 0.000 0.975 138 G CA 0.248 45.168 45.100 -0.299 0.000 0.644 138 G HN 0.749 nan 8.290 nan 0.000 0.537 139 N N -0.925 117.748 118.700 -0.046 0.000 2.443 139 N HA 0.460 5.200 4.740 -0.000 0.000 0.293 139 N C -0.495 175.038 175.510 0.038 0.000 1.159 139 N CA -0.719 52.349 53.050 0.030 0.000 0.904 139 N CB 1.323 39.843 38.487 0.055 0.000 1.214 139 N HN 0.180 nan 8.380 nan 0.000 0.513 140 Y N 1.504 121.800 120.300 -0.006 0.000 2.610 140 Y HA 0.144 4.694 4.550 -0.000 0.000 0.332 140 Y C -0.446 175.456 175.900 0.003 0.000 1.201 140 Y CA 0.503 58.602 58.100 -0.002 0.000 1.465 140 Y CB 0.422 38.884 38.460 0.004 0.000 1.283 140 Y HN 0.369 nan 8.280 nan 0.000 0.563 141 M N 5.039 124.141 119.600 -0.829 0.000 2.550 141 M HA 0.243 4.723 4.480 -0.000 0.000 0.292 141 M C -1.510 174.424 176.300 -0.611 0.000 1.221 141 M CA -0.783 54.235 55.300 -0.469 0.000 0.873 141 M CB 2.362 34.823 32.600 -0.231 0.000 1.727 141 M HN 0.730 nan 8.290 nan 0.000 0.459 142 N N 2.114 120.686 118.700 -0.214 0.000 2.443 142 N HA 0.622 5.362 4.740 -0.000 0.000 0.269 142 N C -1.852 173.633 175.510 -0.041 0.000 0.985 142 N CA -0.403 52.594 53.050 -0.088 0.000 0.921 142 N CB 1.092 39.616 38.487 0.061 0.000 1.195 142 N HN 0.565 nan 8.380 nan 0.000 0.492 143 I N 2.170 122.725 120.570 -0.025 0.000 2.420 143 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 143 I C -0.798 175.334 176.117 0.026 0.000 1.019 143 I CA -0.913 60.392 61.300 0.008 0.000 1.130 143 I CB 1.326 39.349 38.000 0.039 0.000 1.262 143 I HN 0.360 nan 8.210 nan 0.000 0.454 144 D N 6.648 127.059 120.400 0.018 0.000 2.336 144 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 144 D C -0.207 176.106 176.300 0.021 0.000 1.213 144 D CA 0.141 54.153 54.000 0.020 0.000 0.870 144 D CB 1.961 42.770 40.800 0.015 0.000 1.076 144 D HN 0.074 nan 8.370 nan 0.000 0.483 145 V N 2.527 122.461 119.914 0.033 0.000 2.495 145 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 145 V C 0.454 176.564 176.094 0.027 0.000 1.031 145 V CA -0.672 61.649 62.300 0.036 0.000 0.871 145 V CB 2.151 34.018 31.823 0.073 0.000 0.988 145 V HN 0.419 nan 8.190 nan 0.000 0.432 146 T N 4.369 118.934 114.554 0.018 0.000 2.910 146 T HA 0.262 4.612 4.350 -0.000 0.000 0.323 146 T C 0.156 174.868 174.700 0.020 0.000 1.091 146 T CA -0.395 61.714 62.100 0.015 0.000 0.960 146 T CB -0.371 68.500 68.868 0.005 0.000 1.024 146 T HN 0.523 nan 8.240 nan 0.000 0.509 147 N N 3.438 122.152 118.700 0.024 0.000 2.452 147 N HA 0.055 4.795 4.740 -0.000 0.000 0.266 147 N C -0.353 175.166 175.510 0.014 0.000 1.175 147 N CA -0.054 53.011 53.050 0.024 0.000 0.945 147 N CB 0.960 39.463 38.487 0.027 0.000 1.063 147 N HN 0.559 nan 8.380 nan 0.000 0.472 148 D N 1.946 122.351 120.400 0.009 0.000 2.493 148 D HA 0.466 5.105 4.640 -0.000 0.000 0.235 148 D C 0.814 177.098 176.300 -0.026 0.000 1.117 148 D CA -0.375 53.628 54.000 0.004 0.000 0.930 148 D CB -0.128 40.691 40.800 0.032 0.000 1.010 148 D HN 0.693 nan 8.370 nan 0.000 0.514 149 G N 3.859 112.648 108.800 -0.017 0.000 3.154 149 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.114 149 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.114 149 G C -1.921 172.978 174.900 -0.001 0.000 2.421 149 G CA -0.383 44.702 45.100 -0.024 0.000 1.271 149 G HN 0.540 nan 8.290 nan 0.000 0.371 150 P HA 0.689 nan 4.420 nan 0.000 0.276 150 P C -0.989 176.322 177.300 0.019 0.000 1.252 150 P CA -0.471 62.634 63.100 0.009 0.000 0.802 150 P CB 1.876 33.586 31.700 0.017 0.000 1.035 151 V N 1.171 121.089 119.914 0.007 0.000 2.376 151 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 151 V C -0.333 175.783 176.094 0.037 0.000 1.015 151 V CA -0.351 61.974 62.300 0.043 0.000 0.834 151 V CB 1.472 33.305 31.823 0.015 0.000 1.001 151 V HN 0.639 nan 8.190 nan 0.000 0.428 152 T N 6.338 120.923 114.554 0.052 0.000 2.779 152 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 152 T C -0.501 174.236 174.700 0.061 0.000 0.987 152 T CA -0.391 61.743 62.100 0.057 0.000 0.966 152 T CB 1.419 70.317 68.868 0.050 0.000 0.933 152 T HN 0.247 nan 8.240 nan 0.000 0.442 153 I N 3.261 123.877 120.570 0.076 0.000 2.465 153 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 153 I C -0.885 175.314 176.117 0.137 0.000 1.014 153 I CA -1.184 60.161 61.300 0.075 0.000 1.093 153 I CB 1.805 39.825 38.000 0.034 0.000 1.267 153 I HN 0.716 nan 8.210 nan 0.000 0.431 154 Y N 6.864 127.167 120.300 0.005 0.000 2.393 154 Y HA 0.703 5.252 4.550 -0.000 0.000 0.341 154 Y C -0.954 174.959 175.900 0.021 0.000 0.988 154 Y CA -0.630 57.476 58.100 0.010 0.000 1.078 154 Y CB 1.623 40.077 38.460 -0.010 0.000 1.203 154 Y HN 0.419 nan 8.280 nan 0.000 0.453 155 I N 5.794 125.937 120.570 -0.712 0.000 2.512 155 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 155 I C -1.550 174.163 176.117 -0.673 0.000 1.069 155 I CA -0.747 60.270 61.300 -0.471 0.000 1.056 155 I CB 1.876 39.797 38.000 -0.132 0.000 1.229 155 I HN 0.559 nan 8.210 nan 0.000 0.429 156 D N 4.154 124.302 120.400 -0.420 0.000 2.414 156 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 156 D C 1.145 177.382 176.300 -0.105 0.000 1.070 156 D CA -0.289 53.576 54.000 -0.225 0.000 0.839 156 D CB 1.789 42.572 40.800 -0.028 0.000 1.079 156 D HN 0.683 nan 8.370 nan 0.000 0.521 157 T N 1.188 115.676 114.554 -0.110 0.000 2.962 157 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 157 T C 1.255 175.946 174.700 -0.015 0.000 1.088 157 T CA 0.911 62.940 62.100 -0.119 0.000 1.127 157 T CB -0.262 68.564 68.868 -0.069 0.000 0.883 157 T HN 0.365 nan 8.240 nan 0.000 0.493 158 H N 1.342 120.372 119.070 -0.067 0.000 2.562 158 H HA 0.204 4.759 4.556 -0.000 0.000 0.274 158 H C 1.048 176.339 175.328 -0.063 0.000 1.038 158 H CA 0.029 56.033 56.048 -0.075 0.000 1.161 158 H CB -0.326 29.396 29.762 -0.067 0.000 1.318 158 H HN 0.479 nan 8.280 nan 0.000 0.617 159 D N -0.533 119.888 120.400 0.036 0.000 2.355 159 D HA 0.057 4.697 4.640 -0.000 0.000 0.206 159 D C 0.472 176.742 176.300 -0.050 0.000 1.010 159 D CA 0.192 54.195 54.000 0.004 0.000 0.875 159 D CB 0.660 41.467 40.800 0.012 0.000 0.966 159 D HN 0.167 nan 8.370 nan 0.000 0.512 160 I N 0.795 121.291 120.570 -0.123 0.000 2.664 160 I HA 0.160 4.329 4.170 -0.000 0.000 0.308 160 I C 0.322 176.351 176.117 -0.147 0.000 0.984 160 I CA -0.817 60.370 61.300 -0.189 0.000 1.213 160 I CB 1.002 38.731 38.000 -0.452 0.000 1.379 160 I HN -0.291 nan 8.210 nan 0.000 0.501 161 N N 4.412 123.042 118.700 -0.118 0.000 2.426 161 N HA 0.560 5.300 4.740 -0.000 0.000 0.257 161 N C -1.248 174.210 175.510 -0.087 0.000 1.002 161 N CA -0.168 52.831 53.050 -0.085 0.000 0.942 161 N CB 0.294 38.749 38.487 -0.053 0.000 1.112 161 N HN 0.422 nan 8.380 nan 0.000 0.499 162 L N 0.000 121.176 121.223 -0.079 0.000 2.949 162 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 162 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 162 L CB 0.000 42.021 42.059 -0.064 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502