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_C 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 N 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 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.447 55.300 0.246 0.000 0.988 1 M CB 0.000 32.754 32.600 0.257 0.000 1.302 2 R N 1.025 121.569 120.500 0.072 0.000 2.670 2 R HA 0.963 5.303 4.340 0.000 0.000 0.289 2 R C -1.356 174.904 176.300 -0.067 0.000 0.965 2 R CA -1.007 55.008 56.100 -0.141 0.000 0.899 2 R CB 2.569 32.700 30.300 -0.282 0.000 1.173 2 R HN 1.127 nan 8.270 nan 0.000 0.456 3 V N 3.014 122.841 119.914 -0.145 0.000 2.888 3 V HA 0.457 4.577 4.120 0.000 0.000 0.309 3 V C -1.316 174.796 176.094 0.030 0.000 1.114 3 V CA -0.680 61.624 62.300 0.006 0.000 0.940 3 V CB 2.441 34.295 31.823 0.051 0.000 1.021 3 V HN 0.473 nan 8.190 nan 0.000 0.426 4 V N 7.756 127.783 119.914 0.188 0.000 2.357 4 V HA 0.523 4.643 4.120 0.000 0.000 0.284 4 V C -0.070 176.172 176.094 0.248 0.000 1.018 4 V CA -0.353 62.097 62.300 0.249 0.000 0.841 4 V CB 1.434 33.416 31.823 0.266 0.000 0.991 4 V HN 0.689 nan 8.190 nan 0.000 0.437 5 I N 5.082 125.744 120.570 0.154 0.000 2.336 5 I HA 0.428 4.598 4.170 0.000 0.000 0.292 5 I C -0.115 176.062 176.117 0.100 0.000 0.991 5 I CA -0.403 60.959 61.300 0.102 0.000 1.227 5 I CB 1.296 39.328 38.000 0.052 0.000 1.366 5 I HN 0.448 nan 8.210 nan 0.000 0.466 6 Q N 5.932 125.790 119.800 0.096 0.000 2.316 6 Q HA 0.430 4.770 4.340 0.000 0.000 0.264 6 Q C -0.607 175.404 176.000 0.019 0.000 0.987 6 Q CA -0.779 55.071 55.803 0.078 0.000 0.852 6 Q CB 2.902 31.728 28.738 0.147 0.000 1.287 6 Q HN 0.538 nan 8.270 nan 0.000 0.448 7 R N 1.410 121.891 120.500 -0.032 0.000 2.340 7 R HA 0.434 4.775 4.340 0.000 0.000 0.300 7 R C -0.324 175.979 176.300 0.005 0.000 1.069 7 R CA -0.204 55.843 56.100 -0.089 0.000 0.984 7 R CB 0.572 30.710 30.300 -0.270 0.000 1.003 7 R HN 0.484 nan 8.270 nan 0.000 0.459 8 V N 1.083 121.042 119.914 0.075 0.000 3.007 8 V HA 0.414 4.534 4.120 0.000 0.000 0.311 8 V C 0.066 176.190 176.094 0.051 0.000 1.120 8 V CA -0.866 61.467 62.300 0.055 0.000 0.980 8 V CB 2.411 34.253 31.823 0.032 0.000 1.033 8 V HN 0.810 nan 8.190 nan 0.000 0.429 9 K N 1.951 122.360 120.400 0.015 0.000 2.400 9 K HA 0.499 4.819 4.320 0.000 0.000 0.194 9 K C 0.638 177.208 176.600 -0.051 0.000 1.033 9 K CA 0.911 57.183 56.287 -0.025 0.000 1.021 9 K CB 0.766 33.262 32.500 -0.006 0.000 0.808 9 K HN 1.211 nan 8.250 nan 0.000 0.505 10 G N 0.126 108.907 108.800 -0.031 0.000 2.355 10 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 10 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 10 G C -2.006 172.882 174.900 -0.019 0.000 1.507 10 G CA -0.405 44.674 45.100 -0.035 0.000 0.823 10 G HN 0.101 nan 8.290 nan 0.000 0.569 11 A N -0.028 122.778 122.820 -0.024 0.000 2.517 11 A HA 0.793 5.113 4.320 0.000 0.000 0.297 11 A C -1.149 176.423 177.584 -0.020 0.000 1.050 11 A CA -0.500 51.526 52.037 -0.020 0.000 0.694 11 A CB 1.136 20.116 19.000 -0.034 0.000 1.277 11 A HN 1.022 nan 8.150 nan 0.000 0.400 12 I N 2.622 123.185 120.570 -0.011 0.000 2.410 12 I HA 0.378 4.548 4.170 0.000 0.000 0.286 12 I C -0.772 175.341 176.117 -0.006 0.000 1.009 12 I CA -0.441 60.854 61.300 -0.008 0.000 1.111 12 I CB 1.735 39.734 38.000 -0.002 0.000 1.262 12 I HN 0.629 nan 8.210 nan 0.000 0.443 13 L N 6.108 127.325 121.223 -0.010 0.000 2.282 13 L HA 0.549 4.889 4.340 0.000 0.000 0.288 13 L C -0.349 176.520 176.870 -0.002 0.000 1.033 13 L CA 0.247 55.080 54.840 -0.012 0.000 0.807 13 L CB 1.218 43.266 42.059 -0.019 0.000 1.209 13 L HN 0.581 nan 8.230 nan 0.000 0.423 14 S N 3.317 119.017 115.700 0.001 0.000 2.600 14 S HA 0.788 5.259 4.470 0.000 0.000 0.300 14 S C -0.732 173.887 174.600 0.032 0.000 1.087 14 S CA -0.606 57.607 58.200 0.021 0.000 0.965 14 S CB 2.152 65.373 63.200 0.036 0.000 1.089 14 S HN 0.555 nan 8.310 nan 0.000 0.496 15 V N -0.312 119.637 119.914 0.058 0.000 3.155 15 V HA 0.675 4.795 4.120 0.000 0.000 0.313 15 V C -0.585 175.578 176.094 0.116 0.000 1.162 15 V CA -1.394 60.962 62.300 0.093 0.000 1.048 15 V CB 1.339 33.204 31.823 0.070 0.000 1.092 15 V HN 0.784 nan 8.190 nan 0.000 0.447 16 R N 0.465 121.050 120.500 0.141 0.000 2.438 16 R HA 0.334 4.675 4.340 0.000 0.000 0.287 16 R C 0.883 177.216 176.300 0.056 0.000 1.077 16 R CA -0.252 55.902 56.100 0.090 0.000 1.034 16 R CB 1.019 31.357 30.300 0.062 0.000 0.993 16 R HN 0.782 nan 8.270 nan 0.000 0.459 17 K N 2.487 122.910 120.400 0.038 0.000 2.007 17 K HA -0.195 4.125 4.320 0.000 0.000 0.206 17 K C 1.353 177.967 176.600 0.024 0.000 1.047 17 K CA 2.139 58.443 56.287 0.029 0.000 0.937 17 K CB 0.232 32.745 32.500 0.023 0.000 0.718 17 K HN 0.797 nan 8.250 nan 0.000 0.438 18 E N -2.450 117.760 120.200 0.017 0.000 3.881 18 E HA -0.374 3.976 4.350 0.000 0.000 0.165 18 E C 1.258 177.863 176.600 0.009 0.000 1.025 18 E CA 2.403 58.810 56.400 0.012 0.000 2.665 18 E CB -2.860 26.850 29.700 0.016 0.000 1.584 18 E HN 0.451 nan 8.360 nan 0.000 0.579 19 N N 0.541 119.248 118.700 0.011 0.000 1.970 19 N HA 0.279 5.019 4.740 0.000 0.000 0.150 19 N C 2.472 177.986 175.510 0.006 0.000 0.677 19 N CA 4.893 57.948 53.050 0.009 0.000 0.844 19 N CB -1.025 37.467 38.487 0.010 0.000 0.892 19 N HN 2.667 nan 8.380 nan 0.000 1.171 20 I N -4.557 116.016 120.570 0.005 0.000 3.302 20 I HA 0.789 4.959 4.170 0.000 0.000 0.324 20 I C 0.558 176.675 176.117 0.001 0.000 1.340 20 I CA 0.015 61.317 61.300 0.002 0.000 0.917 20 I CB 1.075 39.076 38.000 0.002 0.000 1.260 20 I HN 1.441 nan 8.210 nan 0.000 0.468 21 G N -2.190 106.609 108.800 -0.000 0.000 2.788 21 G HA2 1.057 5.017 3.960 0.000 0.000 0.293 21 G HA3 1.057 5.017 3.960 0.000 0.000 0.293 21 G C -0.115 174.784 174.900 -0.001 0.000 1.392 21 G CA 1.719 46.817 45.100 -0.002 0.000 0.810 21 G HN 3.085 nan 8.290 nan 0.000 0.508 22 E N -2.665 117.534 120.200 -0.002 0.000 2.366 22 E HA 0.128 4.478 4.350 0.000 0.000 0.254 22 E C 0.836 177.436 176.600 0.000 0.000 1.238 22 E CA 1.183 57.583 56.400 -0.001 0.000 1.191 22 E CB -1.833 27.866 29.700 -0.001 0.000 1.966 22 E HN 2.525 nan 8.360 nan 0.000 0.616 23 N N 1.767 120.468 118.700 0.001 0.000 2.452 23 N HA 0.742 5.482 4.740 0.000 0.000 0.266 23 N C 0.650 176.162 175.510 0.003 0.000 1.209 23 N CA 2.048 55.100 53.050 0.002 0.000 0.929 23 N CB 0.053 38.541 38.487 0.002 0.000 1.063 23 N HN 2.322 nan 8.380 nan 0.000 0.472 24 E N -2.053 118.150 120.200 0.004 0.000 5.612 24 E HA 0.628 4.978 4.350 0.000 0.000 0.525 24 E C -0.539 176.065 176.600 0.007 0.000 1.504 24 E CA -0.052 56.351 56.400 0.005 0.000 2.835 24 E CB -1.194 28.509 29.700 0.005 0.000 0.950 24 E HN 1.778 nan 8.360 nan 0.000 0.292 25 K N -0.004 120.401 120.400 0.009 0.000 2.397 25 K HA 0.771 5.091 4.320 0.000 0.000 0.253 25 K C 0.658 177.266 176.600 0.014 0.000 0.932 25 K CA 0.494 56.788 56.287 0.012 0.000 0.795 25 K CB 1.391 33.900 32.500 0.014 0.000 1.159 25 K HN 1.293 nan 8.250 nan 0.000 0.424 26 E N 1.586 121.794 120.200 0.014 0.000 2.110 26 E HA 0.016 4.366 4.350 0.000 0.000 0.193 26 E C 0.555 177.173 176.600 0.029 0.000 0.988 26 E CA 1.281 57.690 56.400 0.015 0.000 0.804 26 E CB -0.310 29.394 29.700 0.007 0.000 0.745 26 E HN 0.556 nan 8.360 nan 0.000 0.458 27 L N 0.665 121.911 121.223 0.038 0.000 2.331 27 L HA 0.530 4.870 4.340 0.000 0.000 0.275 27 L C 0.015 176.909 176.870 0.040 0.000 1.022 27 L CA -0.656 54.216 54.840 0.053 0.000 0.812 27 L CB 1.804 43.904 42.059 0.069 0.000 1.257 27 L HN 0.296 nan 8.230 nan 0.000 0.435 28 E N 2.787 123.012 120.200 0.042 0.000 2.272 28 E HA 0.507 4.857 4.350 0.000 0.000 0.269 28 E C -1.228 175.390 176.600 0.030 0.000 0.877 28 E CA -0.779 55.640 56.400 0.031 0.000 0.755 28 E CB 1.921 31.637 29.700 0.028 0.000 1.192 28 E HN 0.441 nan 8.360 nan 0.000 0.422 29 I N 4.808 125.391 120.570 0.022 0.000 2.588 29 I HA 0.114 4.284 4.170 0.000 0.000 0.283 29 I C 1.053 177.179 176.117 0.016 0.000 1.119 29 I CA -0.036 61.274 61.300 0.017 0.000 1.419 29 I CB 0.614 38.621 38.000 0.011 0.000 1.394 29 I HN 0.730 nan 8.210 nan 0.000 0.562 30 I N 0.098 120.677 120.570 0.015 0.000 4.592 30 I HA 0.343 4.514 4.170 0.000 0.000 0.329 30 I C 0.357 176.481 176.117 0.010 0.000 1.309 30 I CA 0.116 61.425 61.300 0.016 0.000 1.243 30 I CB 0.807 38.822 38.000 0.024 0.000 1.241 30 I HN 0.379 nan 8.210 nan 0.000 0.434 31 S N 0.725 116.427 115.700 0.004 0.000 2.546 31 S HA 0.614 5.084 4.470 0.000 0.000 0.274 31 S C -1.204 173.389 174.600 -0.012 0.000 1.121 31 S CA -0.483 57.714 58.200 -0.004 0.000 0.887 31 S CB 2.658 65.856 63.200 -0.004 0.000 1.094 31 S HN 0.436 nan 8.310 nan 0.000 0.474 32 E N 1.775 121.964 120.200 -0.019 0.000 2.354 32 E HA 0.592 4.942 4.350 0.000 0.000 0.283 32 E C -1.634 174.948 176.600 -0.031 0.000 0.938 32 E CA -0.621 55.765 56.400 -0.022 0.000 0.777 32 E CB 1.171 30.861 29.700 -0.016 0.000 1.222 32 E HN 0.692 nan 8.360 nan 0.000 0.423 33 I N 0.536 121.084 120.570 -0.036 0.000 2.828 33 I HA 0.585 4.755 4.170 0.000 0.000 0.302 33 I C -0.235 175.851 176.117 -0.052 0.000 1.101 33 I CA -0.910 60.363 61.300 -0.044 0.000 1.031 33 I CB 2.073 40.045 38.000 -0.047 0.000 1.231 33 I HN 0.356 nan 8.210 nan 0.000 0.427 34 K N 2.753 123.112 120.400 -0.069 0.000 3.336 34 K HA 0.322 4.642 4.320 0.000 0.000 0.260 34 K C -0.227 176.277 176.600 -0.159 0.000 1.053 34 K CA -0.623 55.606 56.287 -0.095 0.000 1.662 34 K CB -0.254 32.190 32.500 -0.093 0.000 2.392 34 K HN 0.618 nan 8.250 nan 0.000 0.748 35 N N 0.157 118.673 118.700 -0.307 0.000 2.407 35 N HA 0.266 5.006 4.740 0.000 0.000 0.250 35 N C 0.325 175.521 175.510 -0.524 0.000 1.236 35 N CA 0.879 53.595 53.050 -0.557 0.000 0.879 35 N CB 0.677 38.428 38.487 -1.226 0.000 1.088 35 N HN 0.716 nan 8.380 nan 0.000 0.450 36 G N -0.343 108.370 108.800 -0.145 0.000 2.403 36 G HA2 0.200 4.160 3.960 0.000 0.000 0.223 36 G HA3 0.200 4.160 3.960 0.000 0.000 0.223 36 G C -1.891 173.249 174.900 0.399 0.000 1.287 36 G CA -0.889 44.331 45.100 0.201 0.000 0.982 36 G HN 0.407 nan 8.290 nan 0.000 0.471 37 L N 0.643 122.026 121.223 0.267 0.000 2.362 37 L HA 0.733 5.073 4.340 0.000 0.000 0.271 37 L C -0.316 176.557 176.870 0.005 0.000 1.002 37 L CA -0.856 54.071 54.840 0.146 0.000 0.818 37 L CB 2.244 44.398 42.059 0.157 0.000 1.298 37 L HN 0.638 nan 8.230 nan 0.000 0.420 38 I N 1.654 122.191 120.570 -0.055 0.000 2.359 38 I HA 0.429 4.599 4.170 0.000 0.000 0.294 38 I C -0.984 174.983 176.117 -0.251 0.000 0.987 38 I CA -0.174 61.001 61.300 -0.209 0.000 1.225 38 I CB 1.030 38.859 38.000 -0.286 0.000 1.366 38 I HN 0.644 nan 8.210 nan 0.000 0.466 39 C N 7.288 126.400 119.300 -0.314 0.000 2.316 39 C HA 0.446 4.906 4.460 0.000 0.000 0.324 39 C C -0.467 174.391 174.990 -0.221 0.000 1.226 39 C CA -0.751 58.165 59.018 -0.169 0.000 1.450 39 C CB -0.222 27.490 27.740 -0.048 0.000 2.123 39 C HN 0.539 nan 8.230 nan 0.000 0.454 40 F N 3.318 123.300 119.950 0.054 0.000 2.413 40 F HA 0.425 4.952 4.527 -0.000 0.000 0.359 40 F C 0.422 176.270 175.800 0.081 0.000 1.122 40 F CA -0.274 57.757 58.000 0.052 0.000 1.160 40 F CB 0.461 39.469 39.000 0.014 0.000 1.146 40 F HN 0.400 nan 8.300 nan 0.000 0.514 41 L N 3.694 125.078 121.223 0.268 0.000 2.280 41 L HA 0.647 4.988 4.340 0.000 0.000 0.287 41 L C 0.089 177.128 176.870 0.282 0.000 1.023 41 L CA -0.409 54.596 54.840 0.274 0.000 0.819 41 L CB 1.005 43.279 42.059 0.360 0.000 1.212 41 L HN 0.724 nan 8.230 nan 0.000 0.420 42 G N 5.946 114.884 108.800 0.229 0.000 2.370 42 G HA2 0.566 4.526 3.960 0.000 0.000 0.317 42 G HA3 0.566 4.526 3.960 0.000 0.000 0.317 42 G C -0.728 174.527 174.900 0.592 0.000 1.162 42 G CA -0.469 44.807 45.100 0.293 0.000 0.922 42 G HN 0.565 nan 8.290 nan 0.000 0.454 43 I N 2.849 123.825 120.570 0.677 0.000 2.321 43 I HA 0.209 4.379 4.170 0.000 0.000 0.291 43 I C 0.480 176.753 176.117 0.260 0.000 0.998 43 I CA -0.934 60.692 61.300 0.544 0.000 1.227 43 I CB 1.219 39.498 38.000 0.465 0.000 1.368 43 I HN 0.454 nan 8.210 nan 0.000 0.466 44 H N 7.066 126.074 119.070 -0.102 0.000 2.615 44 H HA 0.110 4.666 4.556 -0.000 0.000 0.363 44 H C 0.774 175.896 175.328 -0.344 0.000 1.148 44 H CA 0.054 55.693 56.048 -0.683 0.000 1.401 44 H CB 1.455 30.892 29.762 -0.542 0.000 1.461 44 H HN 0.714 nan 8.280 nan 0.000 0.588 45 K N 2.528 122.574 120.400 -0.590 0.000 2.209 45 K HA -0.101 4.220 4.320 0.000 0.000 0.204 45 K C 0.220 176.806 176.600 -0.024 0.000 1.048 45 K CA 1.418 57.542 56.287 -0.272 0.000 0.940 45 K CB 0.246 32.535 32.500 -0.351 0.000 0.729 45 K HN 0.342 nan 8.250 nan 0.000 0.451 46 N N 1.559 120.452 118.700 0.321 0.000 2.320 46 N HA 0.075 4.815 4.740 0.000 0.000 0.237 46 N C -0.940 174.647 175.510 0.129 0.000 1.129 46 N CA -0.023 53.138 53.050 0.185 0.000 0.854 46 N CB 0.300 38.897 38.487 0.183 0.000 1.083 46 N HN 0.198 nan 8.380 nan 0.000 0.504 47 D N 0.936 121.383 120.400 0.079 0.000 2.345 47 D HA 0.101 4.741 4.640 0.000 0.000 0.247 47 D C 0.870 177.172 176.300 0.002 0.000 1.108 47 D CA 0.389 54.432 54.000 0.070 0.000 0.894 47 D CB 1.283 42.111 40.800 0.047 0.000 1.203 47 D HN 0.207 nan 8.370 nan 0.000 0.430 48 T N -1.349 113.308 114.554 0.171 0.000 2.938 48 T HA 0.157 4.507 4.350 0.000 0.000 0.285 48 T C 1.125 176.121 174.700 0.492 0.000 1.028 48 T CA -0.942 61.313 62.100 0.260 0.000 1.005 48 T CB 1.012 69.981 68.868 0.170 0.000 1.157 48 T HN 0.558 nan 8.240 nan 0.000 0.550 49 W N 0.566 122.037 121.300 0.286 0.000 2.392 49 W HA -0.116 4.544 4.660 -0.000 0.000 0.279 49 W C 1.259 177.857 176.519 0.132 0.000 1.225 49 W CA 1.337 58.812 57.345 0.217 0.000 1.233 49 W CB 0.026 29.559 29.460 0.121 0.000 1.122 49 W HN 0.806 nan 8.180 nan 0.000 0.561 50 E N 0.615 120.880 120.200 0.108 0.000 2.077 50 E HA -0.208 4.142 4.350 0.000 0.000 0.193 50 E C 1.687 178.265 176.600 -0.037 0.000 0.989 50 E CA 1.807 58.199 56.400 -0.014 0.000 0.800 50 E CB -0.707 29.017 29.700 0.040 0.000 0.746 50 E HN 0.283 nan 8.360 nan 0.000 0.452 51 D N 0.090 120.523 120.400 0.055 0.000 2.097 51 D HA -0.166 4.474 4.640 0.000 0.000 0.195 51 D C 1.856 178.171 176.300 0.026 0.000 0.989 51 D CA 1.459 55.518 54.000 0.098 0.000 0.827 51 D CB -0.155 40.775 40.800 0.216 0.000 0.966 51 D HN 0.207 nan 8.370 nan 0.000 0.456 52 A N 1.438 124.204 122.820 -0.089 0.000 1.883 52 A HA -0.167 4.153 4.320 0.000 0.000 0.217 52 A C 2.456 179.725 177.584 -0.526 0.000 1.186 52 A CA 1.084 52.895 52.037 -0.377 0.000 0.624 52 A CB -0.909 17.593 19.000 -0.829 0.000 0.822 52 A HN 0.174 nan 8.150 nan 0.000 0.444 53 L N -2.401 118.437 121.223 -0.641 0.000 2.046 53 L HA -0.206 4.134 4.340 0.000 0.000 0.208 53 L C 2.598 179.318 176.870 -0.250 0.000 1.077 53 L CA 1.838 56.373 54.840 -0.509 0.000 0.747 53 L CB -0.702 41.090 42.059 -0.445 0.000 0.896 53 L HN 0.575 nan 8.230 nan 0.000 0.432 54 Y N 0.756 120.916 120.300 -0.233 0.000 2.097 54 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 54 Y C 2.564 178.382 175.900 -0.137 0.000 1.152 54 Y CA 1.600 59.614 58.100 -0.144 0.000 1.136 54 Y CB -0.023 38.383 38.460 -0.089 0.000 0.975 54 Y HN -0.038 nan 8.280 nan 0.000 0.498 55 I N 0.405 120.967 120.570 -0.013 0.000 2.118 55 I HA -0.357 3.813 4.170 0.000 0.000 0.241 55 I C 2.486 178.509 176.117 -0.158 0.000 1.070 55 I CA 1.785 63.051 61.300 -0.055 0.000 1.327 55 I CB -1.397 36.611 38.000 0.013 0.000 1.034 55 I HN 0.348 nan 8.210 nan 0.000 0.405 56 I N 0.210 120.570 120.570 -0.350 0.000 2.163 56 I HA -0.331 3.839 4.170 0.000 0.000 0.243 56 I C 2.850 178.799 176.117 -0.280 0.000 1.085 56 I CA 1.390 62.346 61.300 -0.573 0.000 1.347 56 I CB -0.473 36.984 38.000 -0.904 0.000 1.044 56 I HN 0.240 nan 8.210 nan 0.000 0.408 57 R N 1.241 121.573 120.500 -0.281 0.000 2.083 57 R HA -0.194 4.146 4.340 0.000 0.000 0.237 57 R C 2.349 178.523 176.300 -0.209 0.000 1.137 57 R CA 1.459 57.422 56.100 -0.229 0.000 0.951 57 R CB -0.027 30.119 30.300 -0.256 0.000 0.851 57 R HN 0.117 nan 8.270 nan 0.000 0.434 58 K N 0.467 120.691 120.400 -0.293 0.000 2.026 58 K HA -0.128 4.192 4.320 0.000 0.000 0.208 58 K C 2.208 178.763 176.600 -0.075 0.000 1.048 58 K CA 1.461 57.606 56.287 -0.238 0.000 0.929 58 K CB -0.809 31.494 32.500 -0.329 0.000 0.713 58 K HN 0.318 nan 8.250 nan 0.000 0.439 59 C N 0.909 120.212 119.300 0.005 0.000 2.413 59 C HA -0.070 4.390 4.460 0.000 0.000 0.276 59 C C 2.763 177.827 174.990 0.124 0.000 1.248 59 C CA 0.609 59.699 59.018 0.120 0.000 1.742 59 C CB -0.913 27.006 27.740 0.300 0.000 2.017 59 C HN 0.372 nan 8.230 nan 0.000 0.481 60 L N 0.521 121.803 121.223 0.098 0.000 2.341 60 L HA 0.010 4.350 4.340 0.000 0.000 0.214 60 L C 1.841 178.691 176.870 -0.033 0.000 1.115 60 L CA 1.037 55.894 54.840 0.028 0.000 0.820 60 L CB -0.455 41.608 42.059 0.006 0.000 0.944 60 L HN 0.472 nan 8.230 nan 0.000 0.452 61 N N -0.736 117.948 118.700 -0.027 0.000 2.257 61 N HA 0.196 4.936 4.740 0.000 0.000 0.200 61 N C 0.493 176.002 175.510 -0.001 0.000 1.163 61 N CA -0.043 52.987 53.050 -0.034 0.000 0.891 61 N CB 0.862 39.309 38.487 -0.067 0.000 1.067 61 N HN 0.147 nan 8.380 nan 0.000 0.497 62 L N 2.051 123.278 121.223 0.006 0.000 2.490 62 L HA 0.067 4.407 4.340 0.000 0.000 0.274 62 L C 0.457 177.388 176.870 0.101 0.000 1.201 62 L CA 0.205 55.058 54.840 0.022 0.000 0.869 62 L CB 0.393 42.448 42.059 -0.006 0.000 1.123 62 L HN -0.204 nan 8.230 nan 0.000 0.484 63 R N 4.654 125.224 120.500 0.118 0.000 2.296 63 R HA 0.251 4.592 4.340 0.000 0.000 0.327 63 R C 0.318 176.806 176.300 0.313 0.000 1.137 63 R CA -0.008 56.218 56.100 0.211 0.000 1.020 63 R CB 0.346 30.754 30.300 0.180 0.000 1.110 63 R HN 0.604 nan 8.270 nan 0.000 0.499 64 L N 1.230 122.624 121.223 0.284 0.000 2.766 64 L HA 0.312 4.652 4.340 0.000 0.000 0.242 64 L C 0.024 176.839 176.870 -0.092 0.000 1.136 64 L CA -0.219 54.746 54.840 0.209 0.000 0.933 64 L CB 0.299 42.275 42.059 -0.138 0.000 1.241 64 L HN 0.448 nan 8.230 nan 0.000 0.522 65 W N 1.201 122.571 121.300 0.117 0.000 2.606 65 W HA 0.340 5.000 4.660 -0.000 0.000 0.332 65 W C -0.271 176.203 176.519 -0.074 0.000 1.052 65 W CA -0.735 56.613 57.345 0.006 0.000 1.223 65 W CB 1.465 30.953 29.460 0.047 0.000 1.383 65 W HN -0.065 nan 8.180 nan 0.000 0.524 66 N N 1.329 120.065 118.700 0.061 0.000 2.529 66 N HA 0.103 4.843 4.740 0.000 0.000 0.278 66 N C 0.166 175.700 175.510 0.040 0.000 1.146 66 N CA -0.025 53.007 53.050 -0.030 0.000 0.980 66 N CB 0.507 38.913 38.487 -0.135 0.000 1.124 66 N HN 0.522 nan 8.380 nan 0.000 0.458 67 N N -0.285 118.423 118.700 0.015 0.000 2.936 67 N HA 0.464 5.204 4.740 0.000 0.000 0.243 67 N C -0.086 175.419 175.510 -0.007 0.000 1.149 67 N CA -0.117 52.935 53.050 0.004 0.000 0.914 67 N CB -0.866 37.620 38.487 -0.001 0.000 1.179 67 N HN 0.790 nan 8.380 nan 0.000 0.502 68 D N -1.071 119.323 120.400 -0.010 0.000 5.198 68 D HA 0.268 4.908 4.640 0.000 0.000 0.241 68 D C 1.288 177.578 176.300 -0.017 0.000 1.233 68 D CA 1.841 55.833 54.000 -0.014 0.000 1.361 68 D CB -2.153 38.642 40.800 -0.010 0.000 0.741 68 D HN 2.331 nan 8.370 nan 0.000 0.388 69 N N -1.625 117.060 118.700 -0.024 0.000 2.124 69 N HA 0.047 4.787 4.740 0.000 0.000 0.216 69 N C 1.842 177.339 175.510 -0.022 0.000 0.473 69 N CA 3.915 56.952 53.050 -0.021 0.000 4.165 69 N CB -2.058 nan 38.487 nan 0.000 0.769 69 N HN 2.631 nan 8.380 nan 0.000 0.240 70 K N 1.703 122.095 120.400 -0.012 0.000 2.447 70 K HA 0.542 4.862 4.320 0.000 0.000 0.281 70 K C 0.920 177.504 176.600 -0.027 0.000 1.031 70 K CA 0.795 57.080 56.287 -0.003 0.000 1.019 70 K CB -0.587 31.920 32.500 0.011 0.000 0.918 70 K HN 1.839 nan 8.250 nan 0.000 0.476 71 T N -1.929 112.606 114.554 -0.032 0.000 2.952 71 T HA 0.528 4.878 4.350 0.000 0.000 0.286 71 T C -0.180 174.510 174.700 -0.016 0.000 1.024 71 T CA -0.409 61.600 62.100 -0.153 0.000 1.029 71 T CB 0.217 68.944 68.868 -0.236 0.000 1.094 71 T HN 0.965 nan 8.240 nan 0.000 0.515 72 W N 0.627 121.943 121.300 0.026 0.000 6.880 72 W HA -0.151 4.509 4.660 0.001 0.000 0.423 72 W C 0.360 176.900 176.519 0.034 0.000 1.695 72 W CA 0.750 58.108 57.345 0.021 0.000 1.126 72 W CB -1.430 28.032 29.460 0.002 0.000 2.925 72 W HN 1.001 nan 8.180 nan 0.000 1.530 73 D N -0.313 120.201 120.400 0.190 0.000 2.461 73 D HA 0.046 4.686 4.640 0.000 0.000 0.266 73 D C 0.679 177.050 176.300 0.117 0.000 1.085 73 D CA 0.748 54.825 54.000 0.129 0.000 0.887 73 D CB 0.462 41.305 40.800 0.072 0.000 1.309 73 D HN -0.190 nan 8.370 nan 0.000 0.498 74 K N 1.272 121.765 120.400 0.154 0.000 2.259 74 K HA 0.375 4.695 4.320 0.000 0.000 0.252 74 K C -0.453 176.295 176.600 0.246 0.000 0.936 74 K CA -0.744 55.618 56.287 0.125 0.000 0.810 74 K CB 1.763 34.288 32.500 0.041 0.000 1.143 74 K HN 0.181 nan 8.250 nan 0.000 0.427 75 N N -0.613 118.176 118.700 0.147 0.000 2.502 75 N HA 0.098 4.839 4.740 0.000 0.000 0.280 75 N C 0.860 176.422 175.510 0.087 0.000 1.223 75 N CA -0.774 52.408 53.050 0.219 0.000 0.966 75 N CB 0.248 38.788 38.487 0.088 0.000 1.203 75 N HN 0.143 nan 8.380 nan 0.000 0.565 76 V N 0.096 120.110 119.914 0.167 0.000 2.392 76 V HA -0.230 3.890 4.120 0.000 0.000 0.249 76 V C 1.976 177.917 176.094 -0.256 0.000 1.059 76 V CA 1.955 64.217 62.300 -0.063 0.000 1.051 76 V CB -0.693 31.235 31.823 0.175 0.000 0.658 76 V HN 0.706 nan 8.190 nan 0.000 0.455 77 K N -0.574 119.618 120.400 -0.346 0.000 2.031 77 K HA -0.134 4.186 4.320 0.000 0.000 0.205 77 K C 1.924 178.387 176.600 -0.229 0.000 1.049 77 K CA 1.628 57.627 56.287 -0.479 0.000 0.939 77 K CB -0.345 31.813 32.500 -0.569 0.000 0.717 77 K HN 0.525 nan 8.250 nan 0.000 0.438 78 D N 1.139 121.412 120.400 -0.211 0.000 2.133 78 D HA -0.188 4.452 4.640 0.000 0.000 0.195 78 D C 1.704 177.846 176.300 -0.264 0.000 0.997 78 D CA 1.238 55.130 54.000 -0.180 0.000 0.840 78 D CB -0.110 40.606 40.800 -0.141 0.000 0.947 78 D HN 0.197 nan 8.370 nan 0.000 0.452 79 L N -0.161 120.781 121.223 -0.468 0.000 2.591 79 L HA 0.034 4.374 4.340 0.000 0.000 0.228 79 L C 0.431 176.924 176.870 -0.629 0.000 1.133 79 L CA -0.074 54.306 54.840 -0.767 0.000 0.880 79 L CB -0.374 40.732 42.059 -1.587 0.000 1.033 79 L HN -0.005 nan 8.230 nan 0.000 0.450 80 N N -1.136 117.394 118.700 -0.283 0.000 2.776 80 N HA -0.234 4.506 4.740 0.000 0.000 0.249 80 N C -0.453 175.124 175.510 0.112 0.000 1.111 80 N CA 0.473 53.514 53.050 -0.015 0.000 0.711 80 N CB -1.107 37.358 38.487 -0.036 0.000 1.065 80 N HN 0.153 nan 8.380 nan 0.000 0.556 81 Y N 0.620 120.880 120.300 -0.066 0.000 2.340 81 Y HA 0.482 5.032 4.550 0.000 0.000 0.327 81 Y C 1.345 177.275 175.900 0.051 0.000 1.321 81 Y CA -0.794 57.238 58.100 -0.112 0.000 1.433 81 Y CB 0.526 38.761 38.460 -0.374 0.000 1.373 81 Y HN 0.099 nan 8.280 nan 0.000 0.538 82 E N 0.290 120.596 120.200 0.176 0.000 2.232 82 E HA 0.598 4.948 4.350 0.000 0.000 0.264 82 E C -1.545 175.115 176.600 0.099 0.000 0.973 82 E CA -0.831 55.632 56.400 0.104 0.000 0.849 82 E CB 1.575 31.279 29.700 0.007 0.000 1.198 82 E HN 0.218 nan 8.360 nan 0.000 0.407 83 L N 1.663 122.904 121.223 0.030 0.000 2.386 83 L HA 0.380 4.720 4.340 0.000 0.000 0.271 83 L C -1.314 175.480 176.870 -0.127 0.000 0.993 83 L CA -0.625 54.180 54.840 -0.057 0.000 0.819 83 L CB 1.459 43.422 42.059 -0.160 0.000 1.294 83 L HN 0.332 nan 8.230 nan 0.000 0.414 84 L N 4.886 126.027 121.223 -0.136 0.000 2.298 84 L HA 0.613 4.953 4.340 0.000 0.000 0.284 84 L C -0.986 175.770 176.870 -0.190 0.000 1.013 84 L CA -0.177 54.576 54.840 -0.145 0.000 0.824 84 L CB 0.826 42.808 42.059 -0.129 0.000 1.221 84 L HN 0.304 nan 8.230 nan 0.000 0.418 85 I N 6.721 127.200 120.570 -0.151 0.000 2.312 85 I HA 0.395 4.565 4.170 0.000 0.000 0.290 85 I C -0.349 175.817 176.117 0.081 0.000 1.008 85 I CA -0.577 60.674 61.300 -0.083 0.000 1.226 85 I CB 1.382 39.316 38.000 -0.110 0.000 1.371 85 I HN 0.234 nan 8.210 nan 0.000 0.468 86 V N 5.321 125.250 119.914 0.026 0.000 2.448 86 V HA 0.332 4.452 4.120 0.000 0.000 0.295 86 V C 0.501 176.688 176.094 0.156 0.000 1.025 86 V CA -0.760 61.581 62.300 0.068 0.000 0.859 86 V CB 1.884 33.672 31.823 -0.058 0.000 0.988 86 V HN 0.889 nan 8.190 nan 0.000 0.431 87 S N 3.757 119.494 115.700 0.063 0.000 2.549 87 S HA 0.460 4.930 4.470 0.000 0.000 0.279 87 S C -0.311 174.300 174.600 0.018 0.000 1.321 87 S CA -0.310 57.911 58.200 0.034 0.000 1.054 87 S CB 1.247 64.279 63.200 -0.280 0.000 0.899 87 S HN 0.765 nan 8.310 nan 0.000 0.497 88 Q N 2.341 122.205 119.800 0.106 0.000 3.021 88 Q HA 0.317 4.657 4.340 0.000 0.000 0.234 88 Q C -0.126 175.884 176.000 0.018 0.000 0.930 88 Q CA -0.739 55.077 55.803 0.022 0.000 0.714 88 Q CB 0.002 28.800 28.738 0.100 0.000 1.325 88 Q HN 0.783 nan 8.270 nan 0.000 0.473 89 F N 0.578 120.541 119.950 0.022 0.000 2.333 89 F HA -0.012 4.515 4.527 0.000 0.000 0.300 89 F C 1.563 177.467 175.800 0.173 0.000 1.083 89 F CA 1.443 59.510 58.000 0.112 0.000 1.395 89 F CB -0.795 38.200 39.000 -0.008 0.000 1.056 89 F HN 0.405 nan 8.300 nan 0.000 0.529 90 T N -0.982 113.120 114.554 -0.753 0.000 2.977 90 T HA -0.122 4.228 4.350 0.000 0.000 0.271 90 T C 1.809 176.537 174.700 0.045 0.000 1.105 90 T CA 1.277 63.186 62.100 -0.319 0.000 1.116 90 T CB -1.033 67.572 68.868 -0.440 0.000 0.878 90 T HN 0.532 nan 8.240 nan 0.000 0.509 91 L N -0.871 120.312 121.223 -0.065 0.000 2.450 91 L HA 0.097 4.438 4.340 0.000 0.000 0.224 91 L C 1.111 177.804 176.870 -0.296 0.000 1.149 91 L CA 0.929 55.669 54.840 -0.168 0.000 0.816 91 L CB -0.434 41.488 42.059 -0.229 0.000 0.932 91 L HN 0.279 nan 8.230 nan 0.000 0.449 92 F N -0.502 119.578 119.950 0.217 0.000 2.684 92 F HA 0.269 4.797 4.527 0.001 0.000 0.298 92 F C 1.555 177.455 175.800 0.167 0.000 1.120 92 F CA -0.757 57.363 58.000 0.199 0.000 1.332 92 F CB -0.115 39.005 39.000 0.199 0.000 0.986 92 F HN -0.151 nan 8.300 nan 0.000 0.524 93 G N 1.526 110.458 108.800 0.219 0.000 2.346 93 G HA2 -0.080 3.880 3.960 0.000 0.000 0.275 93 G HA3 -0.080 3.880 3.960 0.000 0.000 0.275 93 G C 0.003 174.812 174.900 -0.151 0.000 1.190 93 G CA -0.298 44.671 45.100 -0.218 0.000 1.015 93 G HN 0.149 nan 8.290 nan 0.000 0.441 94 N N 1.659 120.254 118.700 -0.174 0.000 2.430 94 N HA 0.113 4.853 4.740 0.000 0.000 0.265 94 N C 1.071 176.504 175.510 -0.129 0.000 1.100 94 N CA 0.248 53.248 53.050 -0.083 0.000 0.961 94 N CB 1.191 39.661 38.487 -0.028 0.000 1.075 94 N HN 0.461 nan 8.380 nan 0.000 0.478 95 T N 0.076 114.579 114.554 -0.086 0.000 3.145 95 T HA 0.227 4.577 4.350 0.000 0.000 0.281 95 T C 1.149 175.818 174.700 -0.052 0.000 1.003 95 T CA -0.227 61.825 62.100 -0.081 0.000 0.901 95 T CB 0.123 68.944 68.868 -0.077 0.000 1.112 95 T HN 0.358 nan 8.240 nan 0.000 0.535 96 K N 1.640 122.016 120.400 -0.040 0.000 2.152 96 K HA 0.035 4.355 4.320 0.000 0.000 0.206 96 K C 1.561 178.145 176.600 -0.027 0.000 1.048 96 K CA 1.585 57.856 56.287 -0.027 0.000 0.933 96 K CB -0.137 32.355 32.500 -0.014 0.000 0.721 96 K HN 0.493 nan 8.250 nan 0.000 0.447 97 K N 1.376 121.756 120.400 -0.033 0.000 2.901 97 K HA 0.428 4.748 4.320 0.000 0.000 0.199 97 K C -0.033 176.549 176.600 -0.030 0.000 1.140 97 K CA 0.072 56.342 56.287 -0.029 0.000 1.030 97 K CB 0.218 32.700 32.500 -0.029 0.000 1.437 97 K HN 0.391 nan 8.250 nan 0.000 0.552 98 G N 0.835 109.618 108.800 -0.028 0.000 2.525 98 G HA2 -0.128 3.833 3.960 0.000 0.000 0.685 98 G HA3 -0.128 3.833 3.960 0.000 0.000 0.685 98 G C -0.036 174.847 174.900 -0.028 0.000 1.290 98 G CA -0.106 44.979 45.100 -0.025 0.000 0.915 98 G HN 1.106 nan 8.290 nan 0.000 0.548 99 N N -0.321 118.367 118.700 -0.020 0.000 2.421 99 N HA 0.144 4.884 4.740 0.000 0.000 0.201 99 N C 0.326 175.829 175.510 -0.013 0.000 1.198 99 N CA 0.714 53.754 53.050 -0.017 0.000 0.838 99 N CB 0.615 39.096 38.487 -0.010 0.000 1.011 99 N HN 0.676 nan 8.380 nan 0.000 0.463 100 K N 0.970 121.357 120.400 -0.021 0.000 2.535 100 K HA 0.376 4.696 4.320 0.000 0.000 0.253 100 K C -2.904 173.657 176.600 -0.065 0.000 0.953 100 K CA -2.010 54.269 56.287 -0.013 0.000 0.863 100 K CB 1.567 34.071 32.500 0.006 0.000 1.111 100 K HN -0.013 nan 8.250 nan 0.000 0.431 101 P HA 0.110 nan 4.420 nan 0.000 0.278 101 P C -1.400 175.605 177.300 -0.492 0.000 1.238 101 P CA -0.246 62.665 63.100 -0.314 0.000 0.794 101 P CB 0.734 32.207 31.700 -0.378 0.000 0.955 102 D N 1.400 121.494 120.400 -0.510 0.000 2.498 102 D HA 0.182 4.822 4.640 0.000 0.000 0.247 102 D C -0.938 175.118 176.300 -0.406 0.000 1.070 102 D CA -0.571 53.209 54.000 -0.368 0.000 0.842 102 D CB 1.134 41.878 40.800 -0.093 0.000 1.361 102 D HN 0.169 nan 8.370 nan 0.000 0.484 103 F N 1.216 121.270 119.950 0.173 0.000 2.837 103 F HA 0.132 4.658 4.527 -0.000 0.000 0.298 103 F C 1.791 177.668 175.800 0.128 0.000 1.161 103 F CA -0.637 57.487 58.000 0.207 0.000 1.353 103 F CB -0.349 38.827 39.000 0.292 0.000 0.951 103 F HN 0.525 nan 8.300 nan 0.000 0.508 104 H N 0.604 119.737 119.070 0.105 0.000 2.394 104 H HA -0.182 4.374 4.556 0.000 0.000 0.297 104 H C 1.758 177.064 175.328 -0.036 0.000 1.113 104 H CA 1.949 58.016 56.048 0.032 0.000 1.277 104 H CB 0.162 29.928 29.762 0.007 0.000 1.370 104 H HN 0.215 nan 8.280 nan 0.000 0.506 105 L N 0.121 121.271 121.223 -0.122 0.000 2.592 105 L HA 0.350 4.691 4.340 0.000 0.000 0.227 105 L C 0.979 177.429 176.870 -0.700 0.000 1.127 105 L CA 0.644 55.223 54.840 -0.435 0.000 0.884 105 L CB -0.774 41.116 42.059 -0.282 0.000 1.065 105 L HN 0.313 nan 8.230 nan 0.000 0.457 106 A N -0.105 122.521 122.820 -0.323 0.000 2.371 106 A HA 0.211 4.531 4.320 0.000 0.000 0.257 106 A C 0.601 178.029 177.584 -0.259 0.000 1.089 106 A CA -0.329 51.548 52.037 -0.266 0.000 0.794 106 A CB 0.074 19.169 19.000 0.158 0.000 1.029 106 A HN 0.179 nan 8.150 nan 0.000 0.488 107 K N 1.013 121.287 120.400 -0.210 0.000 2.485 107 K HA 0.325 4.645 4.320 0.000 0.000 0.277 107 K C 0.687 177.252 176.600 -0.058 0.000 0.990 107 K CA 0.683 56.893 56.287 -0.129 0.000 0.994 107 K CB 0.184 32.646 32.500 -0.064 0.000 0.906 107 K HN 0.879 nan 8.250 nan 0.000 0.488 108 E N 4.199 124.362 120.200 -0.062 0.000 2.442 108 E HA 0.009 4.359 4.350 0.000 0.000 0.262 108 E C -2.166 174.453 176.600 0.031 0.000 1.004 108 E CA -1.192 55.187 56.400 -0.035 0.000 0.928 108 E CB -0.474 29.206 29.700 -0.033 0.000 0.937 108 E HN 0.512 nan 8.360 nan 0.000 0.446 109 P HA -0.245 nan 4.420 nan 0.000 0.215 109 P C 0.983 178.389 177.300 0.177 0.000 1.163 109 P CA 1.534 64.737 63.100 0.170 0.000 0.894 109 P CB 0.232 31.992 31.700 0.100 0.000 0.791 110 N N -0.503 118.249 118.700 0.085 0.000 2.043 110 N HA -0.198 4.542 4.740 0.000 0.000 0.193 110 N C 1.802 177.329 175.510 0.029 0.000 1.037 110 N CA 1.257 54.334 53.050 0.045 0.000 0.851 110 N CB -0.915 37.588 38.487 0.027 0.000 1.027 110 N HN 0.337 nan 8.380 nan 0.000 0.422 111 E N 0.677 120.898 120.200 0.035 0.000 2.118 111 E HA -0.134 4.216 4.350 0.000 0.000 0.195 111 E C 1.777 178.432 176.600 0.092 0.000 0.992 111 E CA 1.034 57.459 56.400 0.041 0.000 0.804 111 E CB -0.006 29.698 29.700 0.008 0.000 0.741 111 E HN 0.329 nan 8.360 nan 0.000 0.458 112 A N 1.149 124.041 122.820 0.120 0.000 1.902 112 A HA -0.180 4.140 4.320 0.000 0.000 0.217 112 A C 2.132 179.788 177.584 0.120 0.000 1.181 112 A CA 1.335 53.512 52.037 0.234 0.000 0.623 112 A CB -0.688 18.532 19.000 0.367 0.000 0.818 112 A HN 0.385 nan 8.150 nan 0.000 0.443 113 L N 0.337 121.433 121.223 -0.212 0.000 2.012 113 L HA -0.184 4.156 4.340 0.000 0.000 0.210 113 L C 2.734 179.507 176.870 -0.162 0.000 1.073 113 L CA 2.394 56.850 54.840 -0.640 0.000 0.748 113 L CB -0.855 40.836 42.059 -0.612 0.000 0.891 113 L HN 0.466 nan 8.230 nan 0.000 0.431 114 I N -1.779 118.779 120.570 -0.019 0.000 2.099 114 I HA -0.316 3.854 4.170 0.000 0.000 0.239 114 I C 2.595 178.800 176.117 0.146 0.000 1.066 114 I CA 2.537 63.867 61.300 0.050 0.000 1.324 114 I CB -1.765 36.271 38.000 0.061 0.000 1.037 114 I HN 0.435 nan 8.210 nan 0.000 0.401 115 F N -0.022 119.972 119.950 0.074 0.000 2.065 115 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 115 F C 2.466 178.398 175.800 0.219 0.000 1.112 115 F CA 2.674 60.773 58.000 0.165 0.000 1.212 115 F CB -0.958 38.159 39.000 0.196 0.000 0.975 115 F HN 0.443 nan 8.300 nan 0.000 0.476 116 Y N 1.390 121.806 120.300 0.193 0.000 2.114 116 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 116 Y C 2.372 178.305 175.900 0.055 0.000 1.165 116 Y CA 2.326 60.502 58.100 0.126 0.000 1.148 116 Y CB -0.847 37.697 38.460 0.140 0.000 0.972 116 Y HN 0.077 nan 8.280 nan 0.000 0.504 117 N N 0.289 119.024 118.700 0.058 0.000 2.223 117 N HA -0.183 4.557 4.740 0.000 0.000 0.185 117 N C 2.080 177.559 175.510 -0.053 0.000 1.016 117 N CA 2.046 55.083 53.050 -0.023 0.000 0.863 117 N CB -0.548 37.949 38.487 0.018 0.000 0.983 117 N HN 0.565 nan 8.380 nan 0.000 0.429 118 K N 1.474 121.849 120.400 -0.041 0.000 2.097 118 K HA 0.001 4.321 4.320 0.000 0.000 0.206 118 K C 2.106 178.760 176.600 0.089 0.000 1.049 118 K CA 1.015 57.280 56.287 -0.037 0.000 0.933 118 K CB -0.946 31.468 32.500 -0.144 0.000 0.717 118 K HN 0.195 nan 8.250 nan 0.000 0.442 119 I N 0.547 121.107 120.570 -0.017 0.000 2.179 119 I HA -0.228 3.942 4.170 0.000 0.000 0.242 119 I C 2.284 178.396 176.117 -0.008 0.000 1.088 119 I CA 1.025 62.270 61.300 -0.092 0.000 1.357 119 I CB -0.330 37.550 38.000 -0.199 0.000 1.051 119 I HN 0.191 nan 8.210 nan 0.000 0.409 120 I N 0.747 121.274 120.570 -0.071 0.000 2.264 120 I HA -0.283 3.887 4.170 0.000 0.000 0.248 120 I C 2.151 178.323 176.117 0.091 0.000 1.111 120 I CA 1.646 62.962 61.300 0.028 0.000 1.382 120 I CB -1.402 36.525 38.000 -0.122 0.000 1.060 120 I HN 0.261 nan 8.210 nan 0.000 0.418 121 D N 0.506 120.932 120.400 0.044 0.000 2.117 121 D HA -0.205 4.435 4.640 0.000 0.000 0.197 121 D C 2.136 178.486 176.300 0.083 0.000 0.987 121 D CA 1.137 55.168 54.000 0.052 0.000 0.829 121 D CB -0.050 40.763 40.800 0.021 0.000 0.961 121 D HN 0.290 nan 8.370 nan 0.000 0.460 122 E N -0.134 120.123 120.200 0.095 0.000 2.106 122 E HA -0.135 4.215 4.350 0.000 0.000 0.192 122 E C 1.860 178.471 176.600 0.020 0.000 0.984 122 E CA 0.642 57.083 56.400 0.069 0.000 0.806 122 E CB -0.403 29.351 29.700 0.089 0.000 0.750 122 E HN 0.132 nan 8.360 nan 0.000 0.458 123 F N 1.142 121.098 119.950 0.009 0.000 2.091 123 F HA -0.206 4.321 4.527 0.001 0.000 0.299 123 F C 2.129 177.967 175.800 0.063 0.000 1.103 123 F CA 1.748 59.762 58.000 0.024 0.000 1.228 123 F CB -0.298 38.702 39.000 -0.000 0.000 0.984 123 F HN 0.037 nan 8.300 nan 0.000 0.477 124 K N -0.168 120.370 120.400 0.230 0.000 2.057 124 K HA -0.191 4.129 4.320 0.000 0.000 0.206 124 K C 2.100 178.763 176.600 0.106 0.000 1.050 124 K CA 1.353 57.715 56.287 0.126 0.000 0.935 124 K CB -0.264 32.274 32.500 0.063 0.000 0.715 124 K HN 0.139 nan 8.250 nan 0.000 0.439 125 K N 1.385 121.840 120.400 0.093 0.000 2.097 125 K HA -0.184 4.137 4.320 0.000 0.000 0.206 125 K C 1.803 178.455 176.600 0.087 0.000 1.049 125 K CA 1.449 57.780 56.287 0.072 0.000 0.933 125 K CB 0.156 32.692 32.500 0.060 0.000 0.717 125 K HN 0.175 nan 8.250 nan 0.000 0.442 126 Q N -1.463 118.401 119.800 0.108 0.000 2.424 126 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 126 Q C 0.636 176.748 176.000 0.187 0.000 0.933 126 Q CA 0.383 56.246 55.803 0.100 0.000 0.929 126 Q CB 0.393 29.154 28.738 0.039 0.000 1.037 126 Q HN 0.324 nan 8.270 nan 0.000 0.511 127 Y N -0.262 120.074 120.300 0.060 0.000 2.977 127 Y HA 0.348 4.898 4.550 -0.000 0.000 0.130 127 Y C -0.756 175.165 175.900 0.035 0.000 0.885 127 Y CA -0.233 57.899 58.100 0.053 0.000 1.879 127 Y CB 0.713 39.224 38.460 0.084 0.000 1.258 127 Y HN -0.079 nan 8.280 nan 0.000 0.284 128 N N 0.275 118.935 118.700 -0.067 0.000 2.554 128 N HA 0.167 4.907 4.740 0.000 0.000 0.271 128 N C -0.267 175.124 175.510 -0.200 0.000 1.081 128 N CA 0.731 53.643 53.050 -0.230 0.000 0.994 128 N CB 0.996 39.183 38.487 -0.500 0.000 1.641 128 N HN 0.523 nan 8.380 nan 0.000 0.511 129 D N 1.514 121.853 120.400 -0.102 0.000 2.228 129 D HA -0.206 4.434 4.640 0.000 0.000 0.203 129 D C 0.814 177.053 176.300 -0.101 0.000 0.988 129 D CA 1.798 55.755 54.000 -0.072 0.000 0.864 129 D CB -0.172 40.602 40.800 -0.043 0.000 0.928 129 D HN 0.668 nan 8.370 nan 0.000 0.469 130 D N -1.650 118.662 120.400 -0.147 0.000 2.360 130 D HA 0.067 4.707 4.640 0.000 0.000 0.210 130 D C 1.630 177.830 176.300 -0.166 0.000 1.047 130 D CA 0.237 54.159 54.000 -0.130 0.000 0.854 130 D CB 0.378 41.112 40.800 -0.110 0.000 0.936 130 D HN 0.116 nan 8.370 nan 0.000 0.514 131 K N -0.016 120.222 120.400 -0.271 0.000 2.374 131 K HA 0.178 4.499 4.320 0.000 0.000 0.196 131 K C -0.077 176.429 176.600 -0.156 0.000 1.023 131 K CA 0.023 56.141 56.287 -0.283 0.000 1.103 131 K CB 1.381 33.459 32.500 -0.704 0.000 0.848 131 K HN 0.154 nan 8.250 nan 0.000 0.528 132 I N 2.821 123.311 120.570 -0.132 0.000 2.354 132 I HA 0.220 4.390 4.170 0.000 0.000 0.286 132 I C 0.018 176.084 176.117 -0.085 0.000 1.007 132 I CA -0.741 60.493 61.300 -0.111 0.000 1.167 132 I CB 1.107 39.057 38.000 -0.083 0.000 1.320 132 I HN -0.249 nan 8.210 nan 0.000 0.458 133 K N 7.198 127.547 120.400 -0.085 0.000 2.221 133 K HA 0.764 5.084 4.320 0.000 0.000 0.243 133 K C -0.236 176.344 176.600 -0.034 0.000 0.968 133 K CA -0.654 55.604 56.287 -0.048 0.000 0.846 133 K CB 2.924 35.398 32.500 -0.043 0.000 1.141 133 K HN 0.671 nan 8.250 nan 0.000 0.434 134 I N -3.575 117.007 120.570 0.019 0.000 3.264 134 I HA 0.691 4.861 4.170 0.000 0.000 0.315 134 I C 0.137 176.305 176.117 0.083 0.000 1.154 134 I CA -1.117 60.236 61.300 0.089 0.000 0.962 134 I CB 1.994 40.105 38.000 0.185 0.000 1.265 134 I HN 0.533 nan 8.210 nan 0.000 0.463 135 G N 0.926 109.794 108.800 0.113 0.000 2.641 135 G HA2 0.386 4.346 3.960 0.000 0.000 0.239 135 G HA3 0.386 4.346 3.960 0.000 0.000 0.239 135 G C -1.054 173.900 174.900 0.091 0.000 1.402 135 G CA -0.728 44.410 45.100 0.063 0.000 1.046 135 G HN 0.735 nan 8.290 nan 0.000 0.565 136 K N 0.260 120.695 120.400 0.058 0.000 2.354 136 K HA 0.287 4.607 4.320 0.000 0.000 0.257 136 K C -0.832 175.818 176.600 0.083 0.000 1.062 136 K CA -0.667 55.671 56.287 0.085 0.000 0.971 136 K CB 0.325 32.862 32.500 0.063 0.000 1.305 136 K HN 0.273 nan 8.250 nan 0.000 0.449 137 F N 3.029 122.963 119.950 -0.027 0.000 2.623 137 F HA 0.021 4.548 4.527 0.000 0.000 0.386 137 F C 1.380 177.157 175.800 -0.038 0.000 1.068 137 F CA 2.225 60.168 58.000 -0.094 0.000 1.265 137 F CB 0.461 39.391 39.000 -0.117 0.000 1.026 137 F HN 0.916 nan 8.300 nan 0.000 0.568 138 G N 3.674 112.134 108.800 -0.567 0.000 2.189 138 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 138 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 138 G C 0.056 174.905 174.900 -0.087 0.000 0.975 138 G CA 0.232 45.149 45.100 -0.305 0.000 0.644 138 G HN 0.743 nan 8.290 nan 0.000 0.537 139 N N -0.911 117.759 118.700 -0.051 0.000 2.443 139 N HA 0.467 5.207 4.740 0.000 0.000 0.293 139 N C -0.500 175.029 175.510 0.032 0.000 1.159 139 N CA -0.705 52.360 53.050 0.025 0.000 0.904 139 N CB 1.315 39.833 38.487 0.052 0.000 1.214 139 N HN 0.180 nan 8.380 nan 0.000 0.513 140 Y N 1.402 121.695 120.300 -0.012 0.000 2.497 140 Y HA 0.177 4.727 4.550 0.000 0.000 0.334 140 Y C -0.466 175.434 175.900 -0.001 0.000 1.199 140 Y CA 0.460 58.555 58.100 -0.008 0.000 1.425 140 Y CB 0.443 38.902 38.460 -0.003 0.000 1.291 140 Y HN 0.366 nan 8.280 nan 0.000 0.562 141 M N 5.048 124.111 119.600 -0.894 0.000 2.501 141 M HA 0.231 4.711 4.480 0.000 0.000 0.293 141 M C -1.550 174.348 176.300 -0.670 0.000 1.192 141 M CA -0.755 54.234 55.300 -0.519 0.000 0.886 141 M CB 2.347 34.797 32.600 -0.251 0.000 1.710 141 M HN 0.729 nan 8.290 nan 0.000 0.457 142 N N 2.343 120.891 118.700 -0.252 0.000 2.443 142 N HA 0.615 5.355 4.740 0.000 0.000 0.269 142 N C -1.823 173.657 175.510 -0.050 0.000 0.985 142 N CA -0.387 52.599 53.050 -0.107 0.000 0.921 142 N CB 1.030 39.545 38.487 0.047 0.000 1.195 142 N HN 0.561 nan 8.380 nan 0.000 0.492 143 I N 2.159 122.710 120.570 -0.031 0.000 2.390 143 I HA 0.259 4.429 4.170 0.000 0.000 0.283 143 I C -0.756 175.375 176.117 0.024 0.000 1.016 143 I CA -0.926 60.376 61.300 0.004 0.000 1.151 143 I CB 1.296 39.316 38.000 0.034 0.000 1.293 143 I HN 0.354 nan 8.210 nan 0.000 0.458 144 D N 6.684 127.094 120.400 0.017 0.000 2.336 144 D HA 0.253 4.893 4.640 0.000 0.000 0.249 144 D C -0.227 176.085 176.300 0.021 0.000 1.213 144 D CA 0.156 54.168 54.000 0.020 0.000 0.870 144 D CB 1.896 42.705 40.800 0.015 0.000 1.076 144 D HN 0.074 nan 8.370 nan 0.000 0.483 145 V N 2.551 122.485 119.914 0.033 0.000 2.495 145 V HA 0.282 4.402 4.120 0.000 0.000 0.298 145 V C 0.439 176.550 176.094 0.029 0.000 1.031 145 V CA -0.693 61.628 62.300 0.036 0.000 0.871 145 V CB 2.158 34.025 31.823 0.073 0.000 0.988 145 V HN 0.416 nan 8.190 nan 0.000 0.432 146 T N 4.492 119.058 114.554 0.020 0.000 2.891 146 T HA 0.251 4.601 4.350 0.000 0.000 0.315 146 T C 0.204 174.918 174.700 0.022 0.000 1.054 146 T CA -0.369 61.742 62.100 0.017 0.000 0.958 146 T CB -0.410 68.463 68.868 0.008 0.000 1.008 146 T HN 0.529 nan 8.240 nan 0.000 0.521 147 N N 3.439 122.155 118.700 0.027 0.000 2.468 147 N HA 0.049 4.789 4.740 0.000 0.000 0.265 147 N C -0.341 175.180 175.510 0.018 0.000 1.199 147 N CA 0.009 53.075 53.050 0.027 0.000 0.928 147 N CB 0.922 39.426 38.487 0.029 0.000 1.059 147 N HN 0.561 nan 8.380 nan 0.000 0.467 148 D N 1.761 122.169 120.400 0.014 0.000 2.477 148 D HA 0.478 5.118 4.640 0.000 0.000 0.239 148 D C 0.782 177.075 176.300 -0.012 0.000 1.102 148 D CA -0.397 53.610 54.000 0.011 0.000 0.901 148 D CB -0.091 40.730 40.800 0.036 0.000 1.026 148 D HN 0.689 nan 8.370 nan 0.000 0.515 149 G N 3.891 112.688 108.800 -0.006 0.000 3.154 149 G HA2 -0.073 3.887 3.960 0.000 0.000 0.114 149 G HA3 -0.073 3.887 3.960 0.000 0.000 0.114 149 G C -1.916 172.987 174.900 0.006 0.000 2.421 149 G CA -0.352 44.743 45.100 -0.009 0.000 1.271 149 G HN 0.545 nan 8.290 nan 0.000 0.371 150 P HA 0.700 nan 4.420 nan 0.000 0.276 150 P C -1.018 176.297 177.300 0.026 0.000 1.252 150 P CA -0.493 62.616 63.100 0.015 0.000 0.802 150 P CB 1.867 33.579 31.700 0.019 0.000 1.035 151 V N 0.932 120.856 119.914 0.017 0.000 2.409 151 V HA 0.333 4.453 4.120 0.000 0.000 0.290 151 V C -0.448 175.661 176.094 0.025 0.000 1.017 151 V CA -0.356 61.970 62.300 0.044 0.000 0.841 151 V CB 1.582 33.433 31.823 0.047 0.000 1.003 151 V HN 0.641 nan 8.190 nan 0.000 0.426 152 T N 6.329 120.904 114.554 0.035 0.000 2.786 152 T HA 0.639 4.989 4.350 0.000 0.000 0.283 152 T C -0.510 174.214 174.700 0.041 0.000 0.992 152 T CA -0.375 61.751 62.100 0.043 0.000 0.954 152 T CB 1.342 70.236 68.868 0.042 0.000 0.934 152 T HN 0.251 nan 8.240 nan 0.000 0.440 153 I N 3.339 123.942 120.570 0.056 0.000 2.474 153 I HA 0.419 4.589 4.170 0.000 0.000 0.294 153 I C -0.813 175.379 176.117 0.126 0.000 1.005 153 I CA -1.174 60.157 61.300 0.053 0.000 1.113 153 I CB 1.783 39.785 38.000 0.003 0.000 1.289 153 I HN 0.708 nan 8.210 nan 0.000 0.436 154 Y N 6.799 127.098 120.300 -0.002 0.000 2.393 154 Y HA 0.706 5.256 4.550 0.000 0.000 0.341 154 Y C -0.980 174.934 175.900 0.023 0.000 0.988 154 Y CA -0.644 57.461 58.100 0.010 0.000 1.078 154 Y CB 1.645 40.100 38.460 -0.007 0.000 1.203 154 Y HN 0.416 nan 8.280 nan 0.000 0.453 155 I N 5.699 125.824 120.570 -0.741 0.000 2.534 155 I HA 0.231 4.401 4.170 0.000 0.000 0.288 155 I C -1.619 174.099 176.117 -0.665 0.000 1.077 155 I CA -0.748 60.267 61.300 -0.475 0.000 1.051 155 I CB 1.946 39.871 38.000 -0.125 0.000 1.234 155 I HN 0.557 nan 8.210 nan 0.000 0.425 156 D N 3.995 124.161 120.400 -0.390 0.000 2.440 156 D HA 0.190 4.830 4.640 0.000 0.000 0.239 156 D C 1.026 177.299 176.300 -0.046 0.000 1.084 156 D CA -0.328 53.565 54.000 -0.179 0.000 0.843 156 D CB 1.774 42.575 40.800 0.002 0.000 1.097 156 D HN 0.663 nan 8.370 nan 0.000 0.531 157 T N 1.050 115.601 114.554 -0.006 0.000 3.072 157 T HA -0.110 4.240 4.350 0.000 0.000 0.266 157 T C 1.144 175.890 174.700 0.077 0.000 1.127 157 T CA 0.813 62.895 62.100 -0.029 0.000 1.107 157 T CB -0.246 68.635 68.868 0.022 0.000 0.910 157 T HN 0.324 nan 8.240 nan 0.000 0.513 158 H N 1.300 120.330 119.070 -0.067 0.000 2.556 158 H HA 0.210 4.766 4.556 0.001 0.000 0.268 158 H C 0.830 176.121 175.328 -0.061 0.000 0.996 158 H CA 0.023 56.028 56.048 -0.071 0.000 1.157 158 H CB -0.198 29.529 29.762 -0.059 0.000 1.355 158 H HN 0.434 nan 8.280 nan 0.000 0.597 159 D N -0.106 120.323 120.400 0.048 0.000 2.325 159 D HA 0.180 4.820 4.640 0.000 0.000 0.225 159 D C 0.236 176.503 176.300 -0.056 0.000 1.096 159 D CA 0.277 54.282 54.000 0.008 0.000 0.844 159 D CB 0.780 41.596 40.800 0.027 0.000 0.925 159 D HN 0.322 nan 8.370 nan 0.000 0.513 160 I N -0.682 119.822 120.570 -0.111 0.000 3.095 160 I HA 0.314 4.484 4.170 0.000 0.000 0.310 160 I C 0.441 176.460 176.117 -0.163 0.000 1.196 160 I CA -0.850 60.347 61.300 -0.170 0.000 0.985 160 I CB 1.922 39.720 38.000 -0.336 0.000 1.250 160 I HN -0.129 nan 8.210 nan 0.000 0.446 161 N N 0.000 118.617 118.700 -0.139 0.000 1.763 161 N HA 0.000 4.740 4.740 0.000 0.000 0.220 161 N CA 0.000 52.983 53.050 -0.113 0.000 0.885 161 N CB 0.000 38.441 38.487 -0.077 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667