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 1zis_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.855 120.556 118.700 0.002 0.000 2.446 2 N HA 0.521 5.261 4.740 -0.000 0.000 0.265 2 N C -1.446 174.063 175.510 -0.003 0.000 0.975 2 N CA -0.471 52.577 53.050 -0.003 0.000 0.928 2 N CB 1.807 40.291 38.487 -0.006 0.000 1.160 2 N HN 0.434 nan 8.380 nan 0.000 0.495 3 I N 2.856 123.422 120.570 -0.006 0.000 2.428 3 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 3 I C 0.607 176.712 176.117 -0.020 0.000 1.019 3 I CA -0.520 60.777 61.300 -0.006 0.000 1.351 3 I CB 0.481 38.479 38.000 -0.003 0.000 1.412 3 I HN 0.326 nan 8.210 nan 0.000 0.513 4 I N 6.199 126.758 120.570 -0.019 0.000 2.410 4 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 4 I C 0.083 176.186 176.117 -0.024 0.000 1.009 4 I CA -0.393 60.876 61.300 -0.052 0.000 1.111 4 I CB 1.426 39.378 38.000 -0.081 0.000 1.262 4 I HN 0.590 nan 8.210 nan 0.000 0.443 5 Q N 3.347 123.128 119.800 -0.031 0.000 3.156 5 Q HA 0.808 5.148 4.340 -0.000 0.000 0.301 5 Q C -0.357 175.637 176.000 -0.010 0.000 1.026 5 Q CA -1.170 54.630 55.803 -0.006 0.000 0.827 5 Q CB 2.655 31.392 28.738 -0.001 0.000 1.490 5 Q HN 0.740 nan 8.270 nan 0.000 0.492 6 G N 1.489 110.293 108.800 0.007 0.000 2.733 6 G HA2 0.299 4.259 3.960 -0.000 0.000 0.289 6 G HA3 0.299 4.259 3.960 -0.000 0.000 0.289 6 G C -1.172 173.738 174.900 0.016 0.000 1.473 6 G CA -0.582 44.524 45.100 0.010 0.000 1.123 6 G HN 0.526 nan 8.290 nan 0.000 0.544 7 N N 1.709 120.419 118.700 0.016 0.000 2.413 7 N HA 0.211 4.951 4.740 -0.000 0.000 0.266 7 N C 0.050 175.586 175.510 0.044 0.000 1.238 7 N CA -0.704 52.362 53.050 0.026 0.000 0.972 7 N CB 1.456 39.956 38.487 0.021 0.000 1.210 7 N HN 0.153 nan 8.380 nan 0.000 0.547 8 L N 0.951 122.217 121.223 0.072 0.000 2.851 8 L HA 0.267 4.607 4.340 -0.000 0.000 0.237 8 L C -0.101 176.874 176.870 0.174 0.000 1.257 8 L CA -0.251 54.670 54.840 0.135 0.000 1.061 8 L CB -0.945 41.245 42.059 0.218 0.000 1.372 8 L HN 0.311 nan 8.230 nan 0.000 0.493 9 V N 0.495 120.465 119.914 0.092 0.000 2.353 9 V HA 0.314 4.434 4.120 -0.000 0.000 0.264 9 V C 1.531 177.669 176.094 0.073 0.000 1.049 9 V CA -0.033 62.312 62.300 0.075 0.000 0.896 9 V CB 1.058 32.903 31.823 0.038 0.000 1.025 9 V HN 0.520 nan 8.190 nan 0.000 0.475 10 G N 3.133 111.992 108.800 0.099 0.000 2.813 10 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.209 10 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.209 10 G C 0.773 175.705 174.900 0.052 0.000 1.150 10 G CA 0.031 45.176 45.100 0.075 0.000 0.785 10 G HN 0.588 nan 8.290 nan 0.000 0.535 11 T N 1.021 115.602 114.554 0.045 0.000 2.866 11 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 11 T C 1.566 176.281 174.700 0.025 0.000 1.005 11 T CA 1.342 63.461 62.100 0.031 0.000 1.162 11 T CB 0.555 69.436 68.868 0.022 0.000 0.968 11 T HN 0.905 nan 8.240 nan 0.000 0.530 12 G N 2.745 111.559 108.800 0.023 0.000 2.205 12 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 12 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 12 G C 0.173 175.086 174.900 0.023 0.000 0.980 12 G CA -0.162 44.949 45.100 0.019 0.000 0.632 12 G HN 0.669 nan 8.290 nan 0.000 0.533 13 L N 0.127 121.368 121.223 0.030 0.000 2.417 13 L HA 0.529 4.869 4.340 -0.000 0.000 0.268 13 L C 0.718 177.618 176.870 0.049 0.000 1.158 13 L CA -0.262 54.600 54.840 0.037 0.000 0.819 13 L CB 1.132 43.213 42.059 0.038 0.000 1.112 13 L HN 0.047 nan 8.230 nan 0.000 0.458 14 K N 3.157 123.598 120.400 0.068 0.000 2.394 14 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 14 K C -1.185 175.535 176.600 0.200 0.000 0.967 14 K CA -0.565 55.789 56.287 0.113 0.000 0.855 14 K CB 1.048 33.586 32.500 0.063 0.000 1.101 14 K HN 0.312 nan 8.250 nan 0.000 0.433 15 I N 2.492 123.166 120.570 0.174 0.000 2.441 15 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 15 I C 0.632 176.730 176.117 -0.032 0.000 0.994 15 I CA -0.708 60.644 61.300 0.087 0.000 1.144 15 I CB 1.473 39.479 38.000 0.009 0.000 1.314 15 I HN 0.649 nan 8.210 nan 0.000 0.445 16 G N 6.426 115.023 108.800 -0.338 0.000 2.415 16 G HA2 0.774 4.734 3.960 -0.000 0.000 0.327 16 G HA3 0.774 4.734 3.960 -0.000 0.000 0.327 16 G C -0.839 173.833 174.900 -0.381 0.000 1.182 16 G CA -0.393 44.276 45.100 -0.718 0.000 0.924 16 G HN 0.461 nan 8.290 nan 0.000 0.470 17 I N 1.391 121.776 120.570 -0.309 0.000 2.498 17 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 17 I C -0.708 175.250 176.117 -0.265 0.000 1.032 17 I CA -1.078 60.073 61.300 -0.248 0.000 1.073 17 I CB 2.610 40.480 38.000 -0.218 0.000 1.251 17 I HN 0.082 nan 8.210 nan 0.000 0.426 18 V N 6.719 126.490 119.914 -0.238 0.000 2.378 18 V HA 0.458 4.578 4.120 -0.000 0.000 0.288 18 V C -0.180 175.747 176.094 -0.277 0.000 1.016 18 V CA -0.629 61.537 62.300 -0.224 0.000 0.840 18 V CB 1.833 33.583 31.823 -0.123 0.000 0.994 18 V HN 0.416 nan 8.190 nan 0.000 0.431 19 V N 3.229 122.875 119.914 -0.448 0.000 2.555 19 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 19 V C 0.721 176.666 176.094 -0.249 0.000 1.038 19 V CA -0.548 61.437 62.300 -0.525 0.000 0.887 19 V CB 2.002 33.121 31.823 -1.173 0.000 0.991 19 V HN 0.903 nan 8.190 nan 0.000 0.434 20 G N 2.358 111.153 108.800 -0.009 0.000 2.372 20 G HA2 0.397 4.357 3.960 -0.000 0.000 0.283 20 G HA3 0.397 4.357 3.960 -0.000 0.000 0.283 20 G C 0.568 175.735 174.900 0.445 0.000 1.177 20 G CA -0.510 44.721 45.100 0.218 0.000 0.842 20 G HN 0.776 nan 8.290 nan 0.000 0.503 21 R N 1.310 122.111 120.500 0.502 0.000 2.115 21 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 21 R C 0.508 176.985 176.300 0.295 0.000 1.100 21 R CA 0.084 56.430 56.100 0.411 0.000 0.980 21 R CB -0.106 30.318 30.300 0.207 0.000 0.875 21 R HN 0.455 nan 8.270 nan 0.000 0.445 22 F N 3.207 123.264 119.950 0.179 0.000 2.608 22 F HA -0.085 4.442 4.527 0.000 0.000 0.380 22 F C 0.625 176.515 175.800 0.150 0.000 1.083 22 F CA 0.258 58.343 58.000 0.141 0.000 1.266 22 F CB 0.182 39.262 39.000 0.134 0.000 1.076 22 F HN 0.177 nan 8.300 nan 0.000 0.574 23 N N 2.610 121.483 118.700 0.288 0.000 2.747 23 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 23 N C 0.897 176.568 175.510 0.268 0.000 1.107 23 N CA 1.056 54.285 53.050 0.299 0.000 0.707 23 N CB -1.080 37.639 38.487 0.386 0.000 1.054 23 N HN 0.811 nan 8.380 nan 0.000 0.555 24 D N -0.609 119.925 120.400 0.224 0.000 2.271 24 D HA -0.202 4.438 4.640 -0.000 0.000 0.207 24 D C 1.560 177.981 176.300 0.202 0.000 0.983 24 D CA 0.550 54.688 54.000 0.230 0.000 0.878 24 D CB -0.697 40.183 40.800 0.133 0.000 0.920 24 D HN 0.524 nan 8.370 nan 0.000 0.479 25 F N 0.995 120.985 119.950 0.067 0.000 2.202 25 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 25 F C 2.019 177.857 175.800 0.065 0.000 1.082 25 F CA 1.252 59.282 58.000 0.050 0.000 1.313 25 F CB 0.124 39.145 39.000 0.035 0.000 1.024 25 F HN -0.123 nan 8.300 nan 0.000 0.495 26 I N -0.341 120.387 120.570 0.263 0.000 2.681 26 I HA -0.129 4.041 4.170 -0.000 0.000 0.247 26 I C 2.652 178.829 176.117 0.100 0.000 1.091 26 I CA 1.573 62.972 61.300 0.165 0.000 1.442 26 I CB -1.780 36.342 38.000 0.203 0.000 1.219 26 I HN 0.182 nan 8.210 nan 0.000 0.451 27 T N 0.117 114.758 114.554 0.145 0.000 2.737 27 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 27 T C 2.048 176.823 174.700 0.126 0.000 1.040 27 T CA 2.040 64.213 62.100 0.121 0.000 1.142 27 T CB -0.875 68.096 68.868 0.172 0.000 0.861 27 T HN 0.401 nan 8.240 nan 0.000 0.456 28 S N 1.691 117.503 115.700 0.187 0.000 2.382 28 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 28 S C 2.067 176.707 174.600 0.066 0.000 1.027 28 S CA 0.590 58.907 58.200 0.194 0.000 0.991 28 S CB -0.394 62.893 63.200 0.144 0.000 0.823 28 S HN 0.339 nan 8.310 nan 0.000 0.469 29 K N 1.284 121.686 120.400 0.004 0.000 2.217 29 K HA 0.242 4.562 4.320 -0.000 0.000 0.202 29 K C 2.034 178.627 176.600 -0.012 0.000 1.051 29 K CA 0.557 56.829 56.287 -0.026 0.000 0.952 29 K CB -0.643 31.821 32.500 -0.061 0.000 0.736 29 K HN 0.453 nan 8.250 nan 0.000 0.453 30 L N 0.239 121.458 121.223 -0.006 0.000 2.072 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 30 L C 2.331 179.175 176.870 -0.042 0.000 1.079 30 L CA 0.476 55.299 54.840 -0.028 0.000 0.752 30 L CB -0.427 41.610 42.059 -0.038 0.000 0.906 30 L HN 0.075 nan 8.230 nan 0.000 0.436 31 L N 0.060 121.261 121.223 -0.037 0.000 2.017 31 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 31 L C 2.804 179.661 176.870 -0.022 0.000 1.073 31 L CA 2.315 57.121 54.840 -0.056 0.000 0.745 31 L CB -0.692 41.338 42.059 -0.049 0.000 0.894 31 L HN 0.351 nan 8.230 nan 0.000 0.432 32 S N -1.071 114.633 115.700 0.006 0.000 2.399 32 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 32 S C 2.088 176.686 174.600 -0.004 0.000 1.022 32 S CA 0.748 58.953 58.200 0.008 0.000 0.983 32 S CB -1.530 61.677 63.200 0.012 0.000 0.803 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 G N 1.555 110.348 108.800 -0.013 0.000 2.404 33 G HA2 0.098 4.058 3.960 -0.000 0.000 0.215 33 G HA3 0.098 4.058 3.960 -0.000 0.000 0.215 33 G C 1.700 176.588 174.900 -0.019 0.000 1.174 33 G CA 0.766 45.858 45.100 -0.014 0.000 0.780 33 G HN 0.772 nan 8.290 nan 0.000 0.537 34 A N 0.797 123.596 122.820 -0.036 0.000 1.902 34 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 34 A C 2.148 179.713 177.584 -0.033 0.000 1.181 34 A CA 2.073 54.081 52.037 -0.048 0.000 0.623 34 A CB -0.518 18.439 19.000 -0.072 0.000 0.818 34 A HN 0.516 nan 8.150 nan 0.000 0.443 35 E N -0.045 120.142 120.200 -0.022 0.000 2.023 35 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 35 E C 1.762 178.369 176.600 0.011 0.000 1.003 35 E CA 1.740 58.137 56.400 -0.006 0.000 0.809 35 E CB -0.333 29.370 29.700 0.004 0.000 0.755 35 E HN 0.585 nan 8.360 nan 0.000 0.449 36 D N -0.268 120.140 120.400 0.014 0.000 2.123 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 36 D C 1.890 178.221 176.300 0.051 0.000 0.992 36 D CA 1.998 56.014 54.000 0.028 0.000 0.833 36 D CB -0.209 40.605 40.800 0.022 0.000 0.954 36 D HN 0.329 nan 8.370 nan 0.000 0.455 37 A N 0.081 122.927 122.820 0.043 0.000 1.883 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 37 A C 2.419 180.066 177.584 0.104 0.000 1.186 37 A CA 1.346 53.429 52.037 0.076 0.000 0.624 37 A CB -0.958 18.035 19.000 -0.012 0.000 0.822 37 A HN 0.380 nan 8.150 nan 0.000 0.444 38 L N -0.586 120.651 121.223 0.024 0.000 1.989 38 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 38 L C 2.667 179.588 176.870 0.085 0.000 1.071 38 L CA 1.314 56.170 54.840 0.027 0.000 0.749 38 L CB -0.638 41.421 42.059 -0.000 0.000 0.890 38 L HN 0.400 nan 8.230 nan 0.000 0.431 39 L N -0.569 120.693 121.223 0.066 0.000 1.989 39 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 39 L C 2.675 179.587 176.870 0.070 0.000 1.071 39 L CA 1.422 56.297 54.840 0.058 0.000 0.749 39 L CB -0.663 41.420 42.059 0.039 0.000 0.890 39 L HN 0.248 nan 8.230 nan 0.000 0.431 40 R N -0.813 119.738 120.500 0.084 0.000 2.341 40 R HA -0.134 4.206 4.340 -0.000 0.000 0.213 40 R C 1.238 177.532 176.300 -0.010 0.000 1.082 40 R CA 0.719 56.845 56.100 0.043 0.000 1.017 40 R CB -0.292 30.031 30.300 0.039 0.000 0.860 40 R HN 0.477 nan 8.270 nan 0.000 0.473 41 H N -1.534 117.538 119.070 0.002 0.000 2.586 41 H HA 0.184 4.740 4.556 -0.000 0.000 0.273 41 H C 1.141 176.471 175.328 0.004 0.000 0.997 41 H CA 0.664 56.714 56.048 0.002 0.000 1.177 41 H CB 1.222 30.985 29.762 0.002 0.000 1.471 41 H HN 0.391 nan 8.280 nan 0.000 0.538 42 G N -0.118 108.732 108.800 0.084 0.000 2.201 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.212 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.212 42 G C -0.004 174.927 174.900 0.051 0.000 0.994 42 G CA 0.123 45.254 45.100 0.052 0.000 0.644 42 G HN 0.188 nan 8.290 nan 0.000 0.508 43 V N 1.576 121.527 119.914 0.062 0.000 2.614 43 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 43 V C 0.582 176.699 176.094 0.039 0.000 1.049 43 V CA 0.158 62.486 62.300 0.047 0.000 1.038 43 V CB 1.585 33.435 31.823 0.044 0.000 0.980 43 V HN 0.414 nan 8.190 nan 0.000 0.481 44 D N 3.037 123.457 120.400 0.034 0.000 2.308 44 D HA 0.095 4.735 4.640 -0.000 0.000 0.251 44 D C 1.302 177.622 176.300 0.032 0.000 1.127 44 D CA 0.297 54.315 54.000 0.030 0.000 0.876 44 D CB 1.709 42.524 40.800 0.026 0.000 1.176 44 D HN 0.627 nan 8.370 nan 0.000 0.446 45 T N 2.895 117.467 114.554 0.030 0.000 2.760 45 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 45 T C 1.195 175.916 174.700 0.036 0.000 1.047 45 T CA 2.115 64.233 62.100 0.031 0.000 1.139 45 T CB -0.319 68.566 68.868 0.028 0.000 0.855 45 T HN 0.495 nan 8.240 nan 0.000 0.471 46 N N 0.740 119.461 118.700 0.034 0.000 2.457 46 N HA 0.022 4.762 4.740 -0.000 0.000 0.180 46 N C 0.943 176.481 175.510 0.047 0.000 1.050 46 N CA 0.728 53.800 53.050 0.038 0.000 0.906 46 N CB 0.123 38.628 38.487 0.029 0.000 0.968 46 N HN 0.391 nan 8.380 nan 0.000 0.445 47 D N 0.236 120.665 120.400 0.048 0.000 2.319 47 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 47 D C -0.230 176.126 176.300 0.093 0.000 1.094 47 D CA 0.336 54.373 54.000 0.062 0.000 0.856 47 D CB 0.380 41.210 40.800 0.050 0.000 0.915 47 D HN 0.321 nan 8.370 nan 0.000 0.517 48 I N 1.376 121.992 120.570 0.078 0.000 2.382 48 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 48 I C -0.471 175.686 176.117 0.066 0.000 1.002 48 I CA -0.720 60.618 61.300 0.065 0.000 1.135 48 I CB 1.656 39.672 38.000 0.027 0.000 1.288 48 I HN -0.388 nan 8.210 nan 0.000 0.448 49 D N 6.512 126.956 120.400 0.073 0.000 2.256 49 D HA 0.414 5.054 4.640 -0.000 0.000 0.240 49 D C -0.494 175.769 176.300 -0.061 0.000 1.062 49 D CA -0.219 53.814 54.000 0.055 0.000 0.832 49 D CB 2.893 43.795 40.800 0.172 0.000 1.135 49 D HN 0.050 nan 8.370 nan 0.000 0.484 50 V N 1.310 121.201 119.914 -0.038 0.000 2.417 50 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 50 V C -0.023 176.019 176.094 -0.086 0.000 1.024 50 V CA -0.798 61.431 62.300 -0.117 0.000 0.861 50 V CB 1.543 33.300 31.823 -0.109 0.000 0.985 50 V HN 0.688 nan 8.190 nan 0.000 0.436 51 A N 4.592 127.317 122.820 -0.159 0.000 2.318 51 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 51 A C -1.365 176.148 177.584 -0.120 0.000 1.159 51 A CA -0.504 51.504 52.037 -0.050 0.000 0.799 51 A CB 0.640 19.633 19.000 -0.013 0.000 1.194 51 A HN 0.806 nan 8.150 nan 0.000 0.479 52 W N 2.110 123.431 121.300 0.035 0.000 2.417 52 W HA 0.514 5.174 4.660 0.000 0.000 0.317 52 W C 0.146 176.700 176.519 0.058 0.000 1.121 52 W CA -0.189 57.182 57.345 0.043 0.000 1.208 52 W CB 1.937 31.420 29.460 0.037 0.000 1.253 52 W HN 0.704 nan 8.180 nan 0.000 0.533 53 V N 1.635 121.730 119.914 0.301 0.000 3.001 53 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 53 V C -2.314 173.930 176.094 0.249 0.000 1.099 53 V CA -2.704 59.731 62.300 0.225 0.000 0.989 53 V CB 1.755 33.677 31.823 0.166 0.000 1.040 53 V HN 0.309 nan 8.190 nan 0.000 0.434 54 P HA 0.066 nan 4.420 nan 0.000 0.208 54 P C 0.650 178.121 177.300 0.284 0.000 1.180 54 P CA 2.295 65.521 63.100 0.209 0.000 0.935 54 P CB -0.068 31.726 31.700 0.157 0.000 0.785 55 G N -3.342 105.611 108.800 0.255 0.000 3.015 55 G HA2 0.480 4.440 3.960 -0.000 0.000 0.281 55 G HA3 0.480 4.440 3.960 -0.000 0.000 0.281 55 G C 0.534 175.537 174.900 0.173 0.000 1.386 55 G CA 0.056 45.306 45.100 0.250 0.000 0.959 55 G HN 0.160 nan 8.290 nan 0.000 0.522 56 A N -0.854 122.030 122.820 0.107 0.000 2.019 56 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 56 A C 1.938 179.579 177.584 0.094 0.000 1.164 56 A CA 1.575 53.654 52.037 0.070 0.000 0.644 56 A CB -0.532 18.471 19.000 0.005 0.000 0.805 56 A HN 0.637 nan 8.150 nan 0.000 0.449 57 F N 0.608 120.552 119.950 -0.010 0.000 2.216 57 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 57 F C 1.971 177.790 175.800 0.031 0.000 1.085 57 F CA 1.910 59.908 58.000 -0.002 0.000 1.326 57 F CB 0.071 39.065 39.000 -0.011 0.000 1.027 57 F HN 0.241 nan 8.300 nan 0.000 0.497 58 E N 0.205 120.558 120.200 0.254 0.000 2.285 58 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 58 E C 2.284 178.984 176.600 0.165 0.000 0.997 58 E CA 0.630 57.143 56.400 0.190 0.000 0.845 58 E CB -0.296 29.493 29.700 0.149 0.000 0.782 58 E HN 0.420 nan 8.360 nan 0.000 0.491 59 I N 1.285 121.920 120.570 0.109 0.000 2.145 59 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 59 I C -0.754 175.401 176.117 0.064 0.000 1.075 59 I CA 1.449 62.790 61.300 0.069 0.000 1.332 59 I CB -1.423 36.597 38.000 0.033 0.000 1.033 59 I HN 0.137 nan 8.210 nan 0.000 0.410 60 P HA -0.218 nan 4.420 nan 0.000 0.215 60 P C 1.763 179.106 177.300 0.071 0.000 1.153 60 P CA 1.492 64.602 63.100 0.016 0.000 0.853 60 P CB -0.134 31.537 31.700 -0.049 0.000 0.788 61 F N 0.712 120.650 119.950 -0.020 0.000 2.095 61 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 61 F C 2.175 177.980 175.800 0.009 0.000 1.104 61 F CA 1.958 59.962 58.000 0.007 0.000 1.232 61 F CB -0.813 38.212 39.000 0.041 0.000 0.987 61 F HN -0.138 nan 8.300 nan 0.000 0.475 62 A N 0.154 123.125 122.820 0.253 0.000 1.929 62 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 62 A C 2.364 179.939 177.584 -0.016 0.000 1.176 62 A CA 1.448 53.554 52.037 0.115 0.000 0.628 62 A CB -1.519 17.568 19.000 0.145 0.000 0.816 62 A HN 0.511 nan 8.150 nan 0.000 0.444 63 A N 0.151 122.959 122.820 -0.019 0.000 1.908 63 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 63 A C 2.119 179.663 177.584 -0.067 0.000 1.181 63 A CA 2.164 54.167 52.037 -0.056 0.000 0.627 63 A CB -0.466 18.509 19.000 -0.042 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.445 64 K N -0.124 120.226 120.400 -0.084 0.000 2.025 64 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 64 K C 2.028 178.562 176.600 -0.111 0.000 1.049 64 K CA 1.641 57.869 56.287 -0.099 0.000 0.933 64 K CB -0.171 32.252 32.500 -0.127 0.000 0.714 64 K HN 0.398 nan 8.250 nan 0.000 0.438 65 K N 0.122 120.419 120.400 -0.172 0.000 2.057 65 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 65 K C 2.229 178.811 176.600 -0.030 0.000 1.049 65 K CA 1.763 57.964 56.287 -0.143 0.000 0.931 65 K CB -0.119 32.250 32.500 -0.218 0.000 0.714 65 K HN 0.281 nan 8.250 nan 0.000 0.440 66 M N 0.208 119.804 119.600 -0.008 0.000 2.132 66 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 66 M C 2.473 178.883 176.300 0.184 0.000 1.065 66 M CA 1.449 56.803 55.300 0.089 0.000 1.122 66 M CB -0.434 32.118 32.600 -0.080 0.000 1.365 66 M HN 0.168 nan 8.290 nan 0.000 0.411 67 A N 0.275 123.139 122.820 0.072 0.000 1.933 67 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 67 A C 1.874 179.502 177.584 0.074 0.000 1.175 67 A CA 1.606 53.700 52.037 0.094 0.000 0.628 67 A CB -0.678 18.334 19.000 0.021 0.000 0.814 67 A HN 0.531 nan 8.150 nan 0.000 0.444 68 E N -0.534 119.683 120.200 0.029 0.000 2.204 68 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 68 E C 2.000 178.607 176.600 0.011 0.000 0.990 68 E CA 1.377 57.779 56.400 0.004 0.000 0.821 68 E CB -0.286 29.398 29.700 -0.027 0.000 0.750 68 E HN 0.849 nan 8.360 nan 0.000 0.477 69 T N -1.159 113.416 114.554 0.036 0.000 3.098 69 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 69 T C 0.942 175.619 174.700 -0.039 0.000 1.145 69 T CA 0.592 62.693 62.100 0.001 0.000 1.092 69 T CB -0.237 68.639 68.868 0.013 0.000 0.908 69 T HN 0.102 nan 8.240 nan 0.000 0.526 70 K N 0.041 120.437 120.400 -0.007 0.000 3.104 70 K HA -0.255 4.065 4.320 -0.000 0.000 0.285 70 K C 1.155 177.695 176.600 -0.101 0.000 1.136 70 K CA 1.264 57.536 56.287 -0.025 0.000 0.842 70 K CB -1.013 31.472 32.500 -0.025 0.000 1.217 70 K HN 0.585 nan 8.250 nan 0.000 0.467 71 K N 0.308 120.563 120.400 -0.242 0.000 2.459 71 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 71 K C -0.336 175.875 176.600 -0.649 0.000 1.030 71 K CA 0.537 56.522 56.287 -0.503 0.000 1.026 71 K CB 0.283 32.336 32.500 -0.745 0.000 0.809 71 K HN 0.157 nan 8.250 nan 0.000 0.504 72 Y N -0.237 120.058 120.300 -0.008 0.000 2.485 72 Y HA 0.213 4.763 4.550 -0.000 0.000 0.345 72 Y C 0.546 176.442 175.900 -0.006 0.000 0.998 72 Y CA -1.210 56.885 58.100 -0.008 0.000 1.059 72 Y CB 1.694 40.146 38.460 -0.013 0.000 1.234 72 Y HN -0.116 nan 8.280 nan 0.000 0.461 73 D N 1.015 121.510 120.400 0.159 0.000 2.249 73 D HA 0.246 4.886 4.640 -0.000 0.000 0.205 73 D C 0.191 176.539 176.300 0.080 0.000 0.962 73 D CA 0.950 55.004 54.000 0.089 0.000 0.860 73 D CB 0.508 41.346 40.800 0.064 0.000 0.955 73 D HN 0.525 nan 8.370 nan 0.000 0.505 74 A N -0.034 122.837 122.820 0.086 0.000 2.608 74 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 74 A C -1.587 175.993 177.584 -0.007 0.000 1.066 74 A CA -0.595 51.463 52.037 0.035 0.000 0.676 74 A CB 1.247 20.256 19.000 0.016 0.000 1.277 74 A HN 0.002 nan 8.150 nan 0.000 0.413 75 I N 1.354 121.898 120.570 -0.044 0.000 2.498 75 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 75 I C -0.985 175.077 176.117 -0.092 0.000 1.032 75 I CA -0.407 60.825 61.300 -0.113 0.000 1.073 75 I CB 1.880 39.804 38.000 -0.126 0.000 1.251 75 I HN 0.509 nan 8.210 nan 0.000 0.426 76 I N 5.181 125.679 120.570 -0.120 0.000 2.354 76 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 76 I C 0.219 176.263 176.117 -0.121 0.000 0.989 76 I CA -0.428 60.809 61.300 -0.105 0.000 1.188 76 I CB 1.856 39.789 38.000 -0.112 0.000 1.342 76 I HN 0.543 nan 8.210 nan 0.000 0.457 77 T N 4.746 119.244 114.554 -0.092 0.000 2.767 77 T HA 0.655 5.005 4.350 -0.000 0.000 0.284 77 T C -0.632 173.988 174.700 -0.135 0.000 0.973 77 T CA -0.704 61.339 62.100 -0.096 0.000 0.996 77 T CB 1.340 70.193 68.868 -0.024 0.000 0.927 77 T HN 0.148 nan 8.240 nan 0.000 0.456 78 L N 3.151 124.282 121.223 -0.154 0.000 2.349 78 L HA 0.874 5.214 4.340 -0.000 0.000 0.278 78 L C 0.420 177.218 176.870 -0.120 0.000 0.996 78 L CA -0.091 54.655 54.840 -0.158 0.000 0.825 78 L CB 1.413 43.365 42.059 -0.177 0.000 1.243 78 L HN 1.168 nan 8.230 nan 0.000 0.412 79 G N 1.085 109.824 108.800 -0.102 0.000 2.660 79 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 79 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 79 G C -1.542 173.346 174.900 -0.020 0.000 1.432 79 G CA -0.432 44.648 45.100 -0.033 0.000 0.807 79 G HN 0.277 nan 8.290 nan 0.000 0.485 80 T N 0.371 114.954 114.554 0.047 0.000 3.170 80 T HA 0.472 4.822 4.350 -0.000 0.000 0.315 80 T C -0.885 173.866 174.700 0.086 0.000 0.967 80 T CA -0.267 61.874 62.100 0.069 0.000 1.024 80 T CB 1.428 70.370 68.868 0.123 0.000 1.018 80 T HN 0.510 nan 8.240 nan 0.000 0.449 81 V N 5.409 125.353 119.914 0.049 0.000 2.357 81 V HA 0.542 4.662 4.120 -0.000 0.000 0.284 81 V C -0.141 176.083 176.094 0.216 0.000 1.018 81 V CA -0.760 61.566 62.300 0.043 0.000 0.841 81 V CB 1.200 32.959 31.823 -0.106 0.000 0.991 81 V HN 0.781 nan 8.190 nan 0.000 0.437 82 I N 4.540 125.244 120.570 0.224 0.000 2.377 82 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 82 I C 0.562 176.791 176.117 0.187 0.000 0.987 82 I CA -0.662 60.762 61.300 0.206 0.000 1.185 82 I CB 1.484 39.572 38.000 0.145 0.000 1.341 82 I HN 0.605 nan 8.210 nan 0.000 0.455 83 R N 3.892 124.342 120.500 -0.083 0.000 2.698 83 R HA 0.327 4.667 4.340 -0.000 0.000 0.266 83 R C 0.211 176.454 176.300 -0.095 0.000 1.026 83 R CA 0.431 56.314 56.100 -0.361 0.000 1.102 83 R CB 0.620 30.402 30.300 -0.863 0.000 0.978 83 R HN 0.890 nan 8.270 nan 0.000 0.436 84 G N 0.692 109.476 108.800 -0.026 0.000 3.211 84 G HA2 0.443 4.403 3.960 -0.000 0.000 0.167 84 G HA3 0.443 4.403 3.960 -0.000 0.000 0.167 84 G C -0.124 174.776 174.900 0.000 0.000 1.212 84 G CA 0.064 45.177 45.100 0.021 0.000 0.928 84 G HN 0.664 nan 8.290 nan 0.000 0.607 85 A N -1.084 121.751 122.820 0.025 0.000 2.132 85 A HA 0.411 4.731 4.320 -0.000 0.000 0.213 85 A C 1.520 179.124 177.584 0.033 0.000 1.154 85 A CA 1.826 53.873 52.037 0.017 0.000 0.753 85 A CB -0.645 18.366 19.000 0.018 0.000 0.826 85 A HN 1.038 nan 8.150 nan 0.000 0.469 86 T N -4.284 110.309 114.554 0.065 0.000 2.870 86 T HA 0.387 4.737 4.350 -0.000 0.000 0.277 86 T C 0.921 175.691 174.700 0.117 0.000 1.000 86 T CA 0.426 62.583 62.100 0.094 0.000 0.982 86 T CB 0.922 69.862 68.868 0.120 0.000 1.249 86 T HN 0.281 nan 8.240 nan 0.000 0.589 87 T N -2.558 112.082 114.554 0.144 0.000 3.129 87 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 87 T C 1.485 176.220 174.700 0.059 0.000 1.117 87 T CA 0.712 62.855 62.100 0.072 0.000 1.034 87 T CB -0.871 68.028 68.868 0.052 0.000 0.968 87 T HN 0.799 nan 8.240 nan 0.000 0.526 88 H N 0.972 120.130 119.070 0.146 0.000 2.321 88 H HA -0.234 4.322 4.556 -0.000 0.000 0.295 88 H C 1.747 177.132 175.328 0.094 0.000 1.102 88 H CA 2.416 58.583 56.048 0.199 0.000 1.266 88 H CB -0.830 29.015 29.762 0.138 0.000 1.363 88 H HN 0.555 nan 8.280 nan 0.000 0.492 89 Y N 1.418 121.683 120.300 -0.057 0.000 2.096 89 Y HA -0.354 4.196 4.550 -0.000 0.000 0.278 89 Y C 2.079 177.848 175.900 -0.220 0.000 1.192 89 Y CA 2.307 60.328 58.100 -0.132 0.000 1.143 89 Y CB -0.552 37.869 38.460 -0.065 0.000 0.963 89 Y HN 0.339 nan 8.280 nan 0.000 0.505 90 D N -0.557 119.720 120.400 -0.205 0.000 2.106 90 D HA -0.240 4.400 4.640 -0.000 0.000 0.191 90 D C 2.018 178.024 176.300 -0.491 0.000 0.997 90 D CA 2.273 56.019 54.000 -0.422 0.000 0.834 90 D CB -0.895 39.568 40.800 -0.562 0.000 0.956 90 D HN 0.485 nan 8.370 nan 0.000 0.448 91 Y N 0.847 121.101 120.300 -0.077 0.000 2.181 91 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 91 Y C 2.667 178.531 175.900 -0.060 0.000 1.146 91 Y CA 0.218 58.292 58.100 -0.044 0.000 1.164 91 Y CB -1.133 37.333 38.460 0.009 0.000 0.982 91 Y HN -0.158 nan 8.280 nan 0.000 0.515 92 V N -1.221 118.647 119.914 -0.075 0.000 2.287 92 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 92 V C 2.435 178.441 176.094 -0.147 0.000 1.053 92 V CA 1.815 64.080 62.300 -0.057 0.000 1.027 92 V CB -1.122 30.556 31.823 -0.241 0.000 0.646 92 V HN 0.547 nan 8.190 nan 0.000 0.447 93 C N -0.062 119.062 119.300 -0.294 0.000 2.432 93 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 93 C C 2.736 177.622 174.990 -0.173 0.000 1.249 93 C CA 0.917 59.770 59.018 -0.276 0.000 1.725 93 C CB -1.441 26.002 27.740 -0.495 0.000 2.028 93 C HN 0.621 nan 8.230 nan 0.000 0.477 94 N N 0.794 119.392 118.700 -0.170 0.000 2.039 94 N HA -0.120 4.620 4.740 -0.000 0.000 0.193 94 N C 1.698 177.122 175.510 -0.144 0.000 1.044 94 N CA 1.285 54.257 53.050 -0.129 0.000 0.847 94 N CB -0.464 37.977 38.487 -0.076 0.000 1.030 94 N HN 0.511 nan 8.380 nan 0.000 0.422 95 E N 1.233 121.342 120.200 -0.152 0.000 2.118 95 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 95 E C 1.902 178.313 176.600 -0.315 0.000 0.992 95 E CA 0.748 56.977 56.400 -0.285 0.000 0.804 95 E CB -0.411 28.963 29.700 -0.544 0.000 0.741 95 E HN 0.334 nan 8.360 nan 0.000 0.458 96 A N 1.464 124.136 122.820 -0.246 0.000 1.845 96 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 96 A C 2.453 179.976 177.584 -0.101 0.000 1.195 96 A CA 2.417 54.370 52.037 -0.140 0.000 0.616 96 A CB -0.830 18.151 19.000 -0.032 0.000 0.832 96 A HN 0.283 nan 8.150 nan 0.000 0.443 97 A N -0.545 122.190 122.820 -0.142 0.000 1.933 97 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 97 A C 2.128 179.505 177.584 -0.345 0.000 1.175 97 A CA 2.115 53.898 52.037 -0.423 0.000 0.628 97 A CB -0.452 18.207 19.000 -0.568 0.000 0.814 97 A HN 0.583 nan 8.150 nan 0.000 0.444 98 K N -0.795 119.462 120.400 -0.238 0.000 2.002 98 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 98 K C 2.051 178.554 176.600 -0.162 0.000 1.048 98 K CA 1.428 57.603 56.287 -0.187 0.000 0.930 98 K CB -0.515 31.894 32.500 -0.152 0.000 0.714 98 K HN 0.378 nan 8.250 nan 0.000 0.438 99 G N 0.935 109.638 108.800 -0.162 0.000 2.403 99 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 99 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 99 G C 1.477 176.318 174.900 -0.098 0.000 1.154 99 G CA 0.626 45.651 45.100 -0.125 0.000 0.784 99 G HN 0.254 nan 8.290 nan 0.000 0.538 100 I N 1.216 121.728 120.570 -0.096 0.000 2.361 100 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 100 I C 3.147 179.216 176.117 -0.081 0.000 1.133 100 I CA 0.833 62.102 61.300 -0.052 0.000 1.413 100 I CB -0.045 37.976 38.000 0.034 0.000 1.073 100 I HN 0.263 nan 8.210 nan 0.000 0.424 101 A N -0.214 122.524 122.820 -0.137 0.000 1.898 101 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 101 A C 2.269 179.795 177.584 -0.097 0.000 1.183 101 A CA 1.052 53.010 52.037 -0.132 0.000 0.622 101 A CB -0.479 18.415 19.000 -0.177 0.000 0.824 101 A HN 0.398 nan 8.150 nan 0.000 0.444 102 Q N -0.729 119.015 119.800 -0.094 0.000 2.297 102 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 102 Q C 2.133 178.095 176.000 -0.064 0.000 0.962 102 Q CA 0.839 56.596 55.803 -0.076 0.000 0.879 102 Q CB -0.227 28.468 28.738 -0.072 0.000 0.947 102 Q HN 0.660 nan 8.270 nan 0.000 0.462 103 A N 0.712 123.494 122.820 -0.063 0.000 1.858 103 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 103 A C 2.243 179.799 177.584 -0.047 0.000 1.190 103 A CA 1.633 53.638 52.037 -0.055 0.000 0.617 103 A CB -0.916 18.054 19.000 -0.051 0.000 0.827 103 A HN 0.480 nan 8.150 nan 0.000 0.443 104 A N 0.061 122.854 122.820 -0.046 0.000 1.933 104 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 104 A C 2.043 179.600 177.584 -0.046 0.000 1.175 104 A CA 1.813 53.826 52.037 -0.039 0.000 0.628 104 A CB -0.900 18.076 19.000 -0.039 0.000 0.814 104 A HN 0.754 nan 8.150 nan 0.000 0.444 105 N N -0.392 118.275 118.700 -0.055 0.000 2.013 105 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 105 N C 1.896 177.376 175.510 -0.049 0.000 1.051 105 N CA 2.649 55.664 53.050 -0.058 0.000 0.851 105 N CB -0.260 38.189 38.487 -0.062 0.000 1.044 105 N HN 0.544 nan 8.380 nan 0.000 0.422 106 T N -3.163 111.364 114.554 -0.046 0.000 2.995 106 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 106 T C 1.865 176.545 174.700 -0.034 0.000 1.091 106 T CA 1.454 63.530 62.100 -0.040 0.000 1.128 106 T CB -0.281 68.562 68.868 -0.040 0.000 0.891 106 T HN 0.098 nan 8.240 nan 0.000 0.492 107 T N -0.375 114.159 114.554 -0.032 0.000 3.037 107 T HA 0.412 4.762 4.350 -0.000 0.000 0.252 107 T C 1.701 176.393 174.700 -0.014 0.000 1.073 107 T CA 1.046 63.133 62.100 -0.022 0.000 1.091 107 T CB -0.768 68.090 68.868 -0.018 0.000 0.935 107 T HN 0.761 nan 8.240 nan 0.000 0.488 108 G N 0.757 109.544 108.800 -0.021 0.000 2.245 108 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 108 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 108 G C 0.251 175.150 174.900 -0.002 0.000 0.985 108 G CA 0.417 45.507 45.100 -0.017 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.536 109 V N 2.145 122.061 119.914 0.005 0.000 2.509 109 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 109 V C -1.686 174.413 176.094 0.009 0.000 1.047 109 V CA -1.611 60.702 62.300 0.021 0.000 0.952 109 V CB 1.522 33.368 31.823 0.038 0.000 0.988 109 V HN 0.088 nan 8.190 nan 0.000 0.469 110 P HA 0.163 nan 4.420 nan 0.000 0.267 110 P C -0.840 176.460 177.300 -0.001 0.000 1.205 110 P CA 0.101 63.205 63.100 0.007 0.000 0.765 110 P CB 0.541 32.252 31.700 0.020 0.000 0.828 111 V N 5.788 125.697 119.914 -0.007 0.000 2.349 111 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 111 V C 0.178 176.280 176.094 0.014 0.000 1.014 111 V CA -0.724 61.571 62.300 -0.009 0.000 0.826 111 V CB 1.088 32.901 31.823 -0.017 0.000 1.009 111 V HN 0.398 nan 8.190 nan 0.000 0.431 112 I N 4.680 125.256 120.570 0.011 0.000 2.533 112 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 112 I C 0.054 176.222 176.117 0.084 0.000 1.109 112 I CA -0.130 61.191 61.300 0.034 0.000 1.412 112 I CB 0.296 38.291 38.000 -0.007 0.000 1.396 112 I HN 0.523 nan 8.210 nan 0.000 0.543 113 F N 6.257 126.174 119.950 -0.056 0.000 2.464 113 F HA 0.501 5.028 4.527 0.000 0.000 0.353 113 F C 0.921 176.690 175.800 -0.052 0.000 1.191 113 F CA -0.971 56.995 58.000 -0.057 0.000 1.147 113 F CB 0.375 39.343 39.000 -0.054 0.000 1.294 113 F HN 0.489 nan 8.300 nan 0.000 0.583 114 G N 7.521 116.094 108.800 -0.378 0.000 4.433 114 G HA2 0.288 4.248 3.960 -0.000 0.000 0.304 114 G HA3 0.288 4.248 3.960 -0.000 0.000 0.304 114 G C -0.141 174.476 174.900 -0.472 0.000 1.254 114 G CA -0.256 44.609 45.100 -0.390 0.000 0.999 114 G HN 0.532 nan 8.290 nan 0.000 0.576 115 I N 1.487 121.541 120.570 -0.860 0.000 2.304 115 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 115 I C -0.062 175.793 176.117 -0.436 0.000 1.018 115 I CA -0.725 60.246 61.300 -0.548 0.000 1.260 115 I CB 1.958 39.711 38.000 -0.412 0.000 1.390 115 I HN -0.234 nan 8.210 nan 0.000 0.475 116 V N 5.937 125.724 119.914 -0.211 0.000 2.470 116 V HA 0.134 4.254 4.120 -0.000 0.000 0.276 116 V C 0.548 176.626 176.094 -0.028 0.000 1.040 116 V CA -0.080 62.158 62.300 -0.103 0.000 1.008 116 V CB 1.019 32.817 31.823 -0.042 0.000 0.990 116 V HN 0.832 nan 8.190 nan 0.000 0.477 117 T N 1.139 115.702 114.554 0.016 0.000 2.912 117 T HA 0.611 4.961 4.350 -0.000 0.000 0.326 117 T C -0.176 174.641 174.700 0.197 0.000 1.080 117 T CA -0.559 61.612 62.100 0.118 0.000 1.000 117 T CB 1.092 69.999 68.868 0.066 0.000 1.008 117 T HN 0.746 nan 8.240 nan 0.000 0.473 118 T N 0.076 114.753 114.554 0.206 0.000 2.940 118 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 118 T C 0.593 175.307 174.700 0.023 0.000 1.045 118 T CA -0.896 61.271 62.100 0.111 0.000 1.018 118 T CB 1.892 70.803 68.868 0.070 0.000 1.151 118 T HN 0.286 nan 8.240 nan 0.000 0.529 119 E N 0.849 121.024 120.200 -0.041 0.000 2.250 119 E HA 0.117 4.467 4.350 -0.000 0.000 0.192 119 E C 0.224 176.779 176.600 -0.076 0.000 0.986 119 E CA 0.712 57.039 56.400 -0.122 0.000 0.849 119 E CB -0.089 29.557 29.700 -0.091 0.000 0.797 119 E HN 0.812 nan 8.360 nan 0.000 0.482 120 N N -1.769 116.918 118.700 -0.022 0.000 2.934 120 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 120 N C 0.414 175.937 175.510 0.022 0.000 1.466 120 N CA -0.642 52.404 53.050 -0.005 0.000 0.858 120 N CB 0.308 38.788 38.487 -0.011 0.000 1.459 120 N HN -0.265 nan 8.380 nan 0.000 0.532 121 I N -0.333 120.249 120.570 0.020 0.000 2.264 121 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 121 I C 2.221 178.363 176.117 0.042 0.000 1.111 121 I CA 1.362 62.680 61.300 0.031 0.000 1.382 121 I CB -0.215 37.781 38.000 -0.007 0.000 1.060 121 I HN 0.700 nan 8.210 nan 0.000 0.418 122 E N 0.802 121.018 120.200 0.027 0.000 2.051 122 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 122 E C 2.181 178.804 176.600 0.038 0.000 0.991 122 E CA 1.352 57.771 56.400 0.032 0.000 0.799 122 E CB 0.022 29.733 29.700 0.019 0.000 0.748 122 E HN 0.571 nan 8.360 nan 0.000 0.449 123 Q N -0.401 119.418 119.800 0.032 0.000 2.224 123 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 123 Q C 2.025 178.052 176.000 0.044 0.000 0.970 123 Q CA 0.967 56.789 55.803 0.033 0.000 0.865 123 Q CB -0.015 28.739 28.738 0.027 0.000 0.922 123 Q HN 0.238 nan 8.270 nan 0.000 0.445 124 A N 1.209 124.064 122.820 0.059 0.000 1.854 124 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 124 A C 2.033 179.664 177.584 0.078 0.000 1.192 124 A CA 0.912 52.993 52.037 0.074 0.000 0.611 124 A CB -0.522 18.539 19.000 0.101 0.000 0.832 124 A HN 0.270 nan 8.150 nan 0.000 0.442 125 I N -0.515 120.111 120.570 0.094 0.000 2.361 125 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 125 I C 2.480 178.634 176.117 0.061 0.000 1.133 125 I CA 1.648 63.007 61.300 0.100 0.000 1.413 125 I CB -0.356 37.717 38.000 0.121 0.000 1.073 125 I HN 0.510 nan 8.210 nan 0.000 0.424 126 E N 1.209 121.439 120.200 0.049 0.000 2.118 126 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 126 E C 1.814 178.429 176.600 0.025 0.000 0.992 126 E CA 1.214 57.634 56.400 0.033 0.000 0.804 126 E CB 0.151 29.869 29.700 0.029 0.000 0.741 126 E HN 0.414 nan 8.360 nan 0.000 0.458 127 R N -1.162 119.353 120.500 0.025 0.000 2.393 127 R HA 0.267 4.607 4.340 -0.000 0.000 0.244 127 R C 0.321 176.625 176.300 0.006 0.000 0.920 127 R CA 0.370 56.476 56.100 0.011 0.000 1.076 127 R CB 1.104 31.407 30.300 0.005 0.000 1.119 127 R HN -0.049 nan 8.270 nan 0.000 0.524 128 A N 0.570 123.400 122.820 0.018 0.000 2.701 128 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 128 A C 0.718 178.305 177.584 0.004 0.000 1.197 128 A CA 0.011 52.054 52.037 0.011 0.000 0.963 128 A CB 0.260 19.277 19.000 0.028 0.000 1.175 128 A HN 0.274 nan 8.150 nan 0.000 0.531 129 G N -0.869 107.934 108.800 0.005 0.000 2.245 129 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.130 129 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.130 129 G C 0.086 174.992 174.900 0.009 0.000 1.040 129 G CA 0.178 45.280 45.100 0.003 0.000 0.713 129 G HN 0.597 nan 8.290 nan 0.000 0.488 130 T N -0.705 113.857 114.554 0.014 0.000 2.501 130 T HA 0.382 4.732 4.350 -0.000 0.000 0.201 130 T C 1.693 176.402 174.700 0.015 0.000 0.734 130 T CA 0.115 62.226 62.100 0.017 0.000 1.356 130 T CB 0.409 69.293 68.868 0.026 0.000 1.754 130 T HN -0.013 nan 8.240 nan 0.000 0.455 131 K N 1.742 122.152 120.400 0.017 0.000 2.034 131 K HA -0.077 4.243 4.320 -0.000 0.000 0.214 131 K C 1.922 178.529 176.600 0.012 0.000 1.051 131 K CA 1.802 58.097 56.287 0.014 0.000 0.931 131 K CB -0.814 31.695 32.500 0.015 0.000 0.715 131 K HN 0.503 nan 8.250 nan 0.000 0.446 132 A N 0.831 123.659 122.820 0.012 0.000 2.337 132 A HA 0.378 4.698 4.320 -0.000 0.000 0.227 132 A C 0.892 178.479 177.584 0.006 0.000 1.259 132 A CA 0.799 52.841 52.037 0.009 0.000 0.870 132 A CB -0.401 18.605 19.000 0.010 0.000 0.927 132 A HN 0.471 nan 8.150 nan 0.000 0.497 133 G N -0.102 108.702 108.800 0.007 0.000 2.615 133 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 133 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 133 G C -0.496 174.404 174.900 -0.000 0.000 1.339 133 G CA -0.119 44.983 45.100 0.004 0.000 0.884 133 G HN 0.711 nan 8.290 nan 0.000 0.559 134 N N 0.307 119.004 118.700 -0.006 0.000 2.483 134 N HA 0.290 5.030 4.740 -0.000 0.000 0.267 134 N C 1.018 176.513 175.510 -0.025 0.000 0.998 134 N CA -0.362 52.680 53.050 -0.013 0.000 0.918 134 N CB 1.555 40.035 38.487 -0.012 0.000 1.215 134 N HN 0.703 nan 8.380 nan 0.000 0.500 135 K N 2.017 122.397 120.400 -0.034 0.000 2.211 135 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 135 K C 1.534 178.093 176.600 -0.067 0.000 1.047 135 K CA 1.540 57.793 56.287 -0.055 0.000 0.935 135 K CB -0.020 32.434 32.500 -0.077 0.000 0.728 135 K HN 0.669 nan 8.250 nan 0.000 0.452 136 G N 0.156 108.920 108.800 -0.060 0.000 2.402 136 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 136 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 136 G C 1.424 176.287 174.900 -0.062 0.000 1.162 136 G CA 0.686 45.746 45.100 -0.068 0.000 0.777 136 G HN 0.171 nan 8.290 nan 0.000 0.539 137 V N 1.436 121.323 119.914 -0.045 0.000 2.358 137 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 137 V C 2.505 178.565 176.094 -0.057 0.000 1.047 137 V CA 2.045 64.320 62.300 -0.042 0.000 1.035 137 V CB -0.347 31.467 31.823 -0.016 0.000 0.658 137 V HN 0.292 nan 8.190 nan 0.000 0.452 138 D N -0.642 119.729 120.400 -0.048 0.000 2.178 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 138 D C 2.134 178.398 176.300 -0.061 0.000 0.980 138 D CA 1.538 55.510 54.000 -0.047 0.000 0.842 138 D CB -0.272 40.508 40.800 -0.034 0.000 0.948 138 D HN 0.453 nan 8.370 nan 0.000 0.472 139 C N 0.941 120.199 119.300 -0.070 0.000 2.457 139 C HA 0.097 4.557 4.460 -0.000 0.000 0.278 139 C C 2.913 177.854 174.990 -0.083 0.000 1.309 139 C CA 0.468 59.442 59.018 -0.073 0.000 1.735 139 C CB -0.807 26.880 27.740 -0.087 0.000 1.992 139 C HN 0.356 nan 8.230 nan 0.000 0.493 140 A N 0.591 123.353 122.820 -0.097 0.000 1.865 140 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 140 A C 2.269 179.755 177.584 -0.163 0.000 1.191 140 A CA 2.301 54.267 52.037 -0.118 0.000 0.623 140 A CB -0.868 18.060 19.000 -0.119 0.000 0.826 140 A HN 0.344 nan 8.150 nan 0.000 0.444 141 V N -0.097 119.698 119.914 -0.199 0.000 2.332 141 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 141 V C 2.786 178.808 176.094 -0.121 0.000 1.055 141 V CA 2.399 64.557 62.300 -0.237 0.000 1.038 141 V CB -0.902 30.813 31.823 -0.180 0.000 0.651 141 V HN 0.559 nan 8.190 nan 0.000 0.450 142 S N -0.107 115.547 115.700 -0.076 0.000 2.382 142 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 142 S C 2.210 176.790 174.600 -0.032 0.000 1.027 142 S CA 1.332 59.510 58.200 -0.038 0.000 0.991 142 S CB -0.455 62.732 63.200 -0.022 0.000 0.823 142 S HN 0.661 nan 8.310 nan 0.000 0.469 143 A N 1.660 124.452 122.820 -0.047 0.000 1.858 143 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 143 A C 2.058 179.627 177.584 -0.025 0.000 1.190 143 A CA 1.292 53.308 52.037 -0.035 0.000 0.617 143 A CB -0.761 18.210 19.000 -0.049 0.000 0.827 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 I N -0.746 119.795 120.570 -0.048 0.000 2.127 144 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 144 I C 2.636 178.751 176.117 -0.005 0.000 1.075 144 I CA 1.953 63.236 61.300 -0.028 0.000 1.334 144 I CB -0.454 37.510 38.000 -0.059 0.000 1.040 144 I HN 0.548 nan 8.210 nan 0.000 0.405 145 E N 0.743 120.937 120.200 -0.010 0.000 2.049 145 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 145 E C 2.355 178.970 176.600 0.026 0.000 1.007 145 E CA 1.587 57.994 56.400 0.011 0.000 0.809 145 E CB 0.043 29.748 29.700 0.010 0.000 0.749 145 E HN 0.255 nan 8.360 nan 0.000 0.450 146 M N 0.231 119.846 119.600 0.026 0.000 2.149 146 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 146 M C 2.336 178.668 176.300 0.054 0.000 1.064 146 M CA 1.467 56.794 55.300 0.045 0.000 1.102 146 M CB -1.196 31.423 32.600 0.033 0.000 1.369 146 M HN 0.239 nan 8.290 nan 0.000 0.408 147 A N 0.648 123.490 122.820 0.037 0.000 1.858 147 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 147 A C 2.027 179.635 177.584 0.041 0.000 1.190 147 A CA 2.042 54.104 52.037 0.041 0.000 0.617 147 A CB -1.080 17.940 19.000 0.033 0.000 0.827 147 A HN 0.631 nan 8.150 nan 0.000 0.443 148 N N -0.508 118.210 118.700 0.030 0.000 2.084 148 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 148 N C 1.688 177.205 175.510 0.012 0.000 1.030 148 N CA 1.280 54.341 53.050 0.018 0.000 0.849 148 N CB -0.240 38.256 38.487 0.015 0.000 1.012 148 N HN 0.397 nan 8.380 nan 0.000 0.423 149 L N 1.612 122.853 121.223 0.031 0.000 2.131 149 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 149 L C 1.560 178.471 176.870 0.069 0.000 1.092 149 L CA 1.599 56.459 54.840 0.033 0.000 0.759 149 L CB -0.655 41.465 42.059 0.102 0.000 0.903 149 L HN 0.199 nan 8.230 nan 0.000 0.435 150 N N -0.878 117.905 118.700 0.137 0.000 2.453 150 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 150 N C 1.781 177.363 175.510 0.119 0.000 1.041 150 N CA 0.290 53.470 53.050 0.216 0.000 0.900 150 N CB 0.046 38.620 38.487 0.145 0.000 0.961 150 N HN 0.437 nan 8.380 nan 0.000 0.443 151 R N -0.096 120.418 120.500 0.024 0.000 2.092 151 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 151 R C 1.822 178.076 176.300 -0.076 0.000 1.119 151 R CA 0.953 57.047 56.100 -0.011 0.000 0.970 151 R CB -0.088 30.199 30.300 -0.022 0.000 0.864 151 R HN 0.128 nan 8.270 nan 0.000 0.440 152 S N 0.331 115.908 115.700 -0.205 0.000 2.547 152 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 152 S C -0.153 174.116 174.600 -0.551 0.000 0.980 152 S CA 0.743 58.700 58.200 -0.405 0.000 0.941 152 S CB -0.031 62.822 63.200 -0.577 0.000 0.763 152 S HN 0.089 nan 8.310 nan 0.000 0.532 153 F N 2.418 122.367 119.950 -0.002 0.000 2.359 153 F HA 0.451 4.978 4.527 -0.000 0.000 0.370 153 F C 0.542 176.340 175.800 -0.003 0.000 1.077 153 F CA -1.081 56.917 58.000 -0.003 0.000 1.136 153 F CB 0.074 39.072 39.000 -0.004 0.000 1.387 153 F HN -0.094 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.279 120.200 0.132 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.448 56.400 0.080 0.000 0.976 154 E CB 0.000 29.752 29.700 0.086 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440