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_C 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 55.303 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 1.913 120.615 118.700 0.003 0.000 2.446 2 N HA 0.514 5.254 4.740 0.000 0.000 0.265 2 N C -1.415 174.094 175.510 -0.002 0.000 0.975 2 N CA -0.463 52.585 53.050 -0.002 0.000 0.928 2 N CB 1.761 40.246 38.487 -0.004 0.000 1.160 2 N HN 0.439 nan 8.380 nan 0.000 0.495 3 I N 2.869 123.436 120.570 -0.005 0.000 2.428 3 I HA 0.382 4.552 4.170 0.000 0.000 0.289 3 I C 0.618 176.724 176.117 -0.018 0.000 1.019 3 I CA -0.513 60.785 61.300 -0.005 0.000 1.351 3 I CB 0.479 38.478 38.000 -0.002 0.000 1.412 3 I HN 0.323 nan 8.210 nan 0.000 0.513 4 I N 6.200 126.760 120.570 -0.016 0.000 2.410 4 I HA 0.357 4.527 4.170 0.000 0.000 0.286 4 I C 0.082 176.186 176.117 -0.022 0.000 1.009 4 I CA -0.400 60.871 61.300 -0.049 0.000 1.111 4 I CB 1.414 39.369 38.000 -0.075 0.000 1.262 4 I HN 0.586 nan 8.210 nan 0.000 0.443 5 Q N 3.347 123.129 119.800 -0.030 0.000 3.105 5 Q HA 0.808 5.148 4.340 0.000 0.000 0.280 5 Q C -0.343 175.651 176.000 -0.010 0.000 1.042 5 Q CA -1.168 54.632 55.803 -0.006 0.000 0.857 5 Q CB 2.668 31.405 28.738 -0.001 0.000 1.468 5 Q HN 0.743 nan 8.270 nan 0.000 0.494 6 G N 1.491 110.295 108.800 0.006 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 -1.154 173.756 174.900 0.016 0.000 1.473 6 G CA -0.578 44.528 45.100 0.010 0.000 1.123 6 G HN 0.529 nan 8.290 nan 0.000 0.544 7 N N 1.711 120.421 118.700 0.016 0.000 2.413 7 N HA 0.213 4.953 4.740 0.000 0.000 0.266 7 N C 0.040 175.577 175.510 0.045 0.000 1.238 7 N CA -0.708 52.357 53.050 0.026 0.000 0.972 7 N CB 1.463 39.962 38.487 0.020 0.000 1.210 7 N HN 0.151 nan 8.380 nan 0.000 0.547 8 L N 0.960 122.226 121.223 0.071 0.000 2.851 8 L HA 0.272 4.612 4.340 0.000 0.000 0.237 8 L C -0.121 176.852 176.870 0.171 0.000 1.257 8 L CA -0.264 54.658 54.840 0.136 0.000 1.061 8 L CB -0.943 41.245 42.059 0.215 0.000 1.372 8 L HN 0.312 nan 8.230 nan 0.000 0.493 9 V N 0.438 120.407 119.914 0.091 0.000 2.353 9 V HA 0.327 4.447 4.120 0.000 0.000 0.264 9 V C 1.516 177.653 176.094 0.072 0.000 1.049 9 V CA -0.043 62.301 62.300 0.074 0.000 0.896 9 V CB 1.088 32.933 31.823 0.037 0.000 1.025 9 V HN 0.518 nan 8.190 nan 0.000 0.475 10 G N 3.117 111.976 108.800 0.098 0.000 2.813 10 G HA2 -0.048 3.912 3.960 0.000 0.000 0.209 10 G HA3 -0.048 3.912 3.960 0.000 0.000 0.209 10 G C 0.772 175.703 174.900 0.052 0.000 1.150 10 G CA 0.036 45.181 45.100 0.075 0.000 0.785 10 G HN 0.589 nan 8.290 nan 0.000 0.535 11 T N 1.076 115.656 114.554 0.044 0.000 2.866 11 T HA 0.355 4.705 4.350 0.000 0.000 0.293 11 T C 1.568 176.283 174.700 0.025 0.000 1.005 11 T CA 1.349 63.467 62.100 0.030 0.000 1.162 11 T CB 0.513 69.394 68.868 0.021 0.000 0.968 11 T HN 0.916 nan 8.240 nan 0.000 0.530 12 G N 2.762 111.576 108.800 0.023 0.000 2.199 12 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 12 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 12 G C 0.170 175.083 174.900 0.022 0.000 0.982 12 G CA -0.180 44.931 45.100 0.018 0.000 0.632 12 G HN 0.669 nan 8.290 nan 0.000 0.529 13 L N 0.145 121.386 121.223 0.030 0.000 2.395 13 L HA 0.525 4.865 4.340 0.000 0.000 0.269 13 L C 0.721 177.620 176.870 0.049 0.000 1.133 13 L CA -0.276 54.586 54.840 0.037 0.000 0.812 13 L CB 1.133 43.215 42.059 0.038 0.000 1.125 13 L HN 0.043 nan 8.230 nan 0.000 0.452 14 K N 3.170 123.610 120.400 0.066 0.000 2.425 14 K HA 0.493 4.813 4.320 0.000 0.000 0.259 14 K C -1.159 175.560 176.600 0.198 0.000 0.978 14 K CA -0.564 55.789 56.287 0.110 0.000 0.883 14 K CB 1.006 33.541 32.500 0.059 0.000 1.110 14 K HN 0.311 nan 8.250 nan 0.000 0.436 15 I N 2.487 123.160 120.570 0.172 0.000 2.441 15 I HA 0.385 4.555 4.170 0.000 0.000 0.295 15 I C 0.663 176.768 176.117 -0.021 0.000 0.994 15 I CA -0.697 60.657 61.300 0.090 0.000 1.144 15 I CB 1.450 39.457 38.000 0.012 0.000 1.314 15 I HN 0.641 nan 8.210 nan 0.000 0.445 16 G N 6.432 115.040 108.800 -0.321 0.000 2.415 16 G HA2 0.773 4.733 3.960 0.000 0.000 0.327 16 G HA3 0.773 4.733 3.960 0.000 0.000 0.327 16 G C -0.840 173.835 174.900 -0.375 0.000 1.182 16 G CA -0.400 44.279 45.100 -0.701 0.000 0.924 16 G HN 0.461 nan 8.290 nan 0.000 0.470 17 I N 1.368 121.755 120.570 -0.304 0.000 2.498 17 I HA 0.343 4.513 4.170 0.000 0.000 0.290 17 I C -0.715 175.245 176.117 -0.261 0.000 1.032 17 I CA -1.084 60.070 61.300 -0.244 0.000 1.073 17 I CB 2.602 40.473 38.000 -0.215 0.000 1.251 17 I HN 0.077 nan 8.210 nan 0.000 0.426 18 V N 6.724 126.497 119.914 -0.235 0.000 2.378 18 V HA 0.448 4.568 4.120 0.000 0.000 0.288 18 V C -0.184 175.746 176.094 -0.274 0.000 1.016 18 V CA -0.622 61.546 62.300 -0.220 0.000 0.840 18 V CB 1.852 33.602 31.823 -0.122 0.000 0.994 18 V HN 0.415 nan 8.190 nan 0.000 0.431 19 V N 3.250 122.899 119.914 -0.443 0.000 2.555 19 V HA 0.753 4.873 4.120 0.000 0.000 0.302 19 V C 0.729 176.666 176.094 -0.262 0.000 1.038 19 V CA -0.549 61.433 62.300 -0.529 0.000 0.887 19 V CB 2.003 33.121 31.823 -1.174 0.000 0.991 19 V HN 0.899 nan 8.190 nan 0.000 0.434 20 G N 2.384 111.169 108.800 -0.025 0.000 2.372 20 G HA2 0.393 4.354 3.960 0.000 0.000 0.283 20 G HA3 0.393 4.354 3.960 0.000 0.000 0.283 20 G C 0.573 175.733 174.900 0.433 0.000 1.177 20 G CA -0.502 44.721 45.100 0.205 0.000 0.842 20 G HN 0.775 nan 8.290 nan 0.000 0.503 21 R N 1.344 122.143 120.500 0.499 0.000 2.090 21 R HA -0.034 4.307 4.340 0.000 0.000 0.228 21 R C 0.529 177.013 176.300 0.305 0.000 1.110 21 R CA 0.097 56.451 56.100 0.423 0.000 0.973 21 R CB -0.125 30.305 30.300 0.218 0.000 0.869 21 R HN 0.457 nan 8.270 nan 0.000 0.440 22 F N 3.234 123.292 119.950 0.180 0.000 2.612 22 F HA -0.104 4.423 4.527 0.000 0.000 0.389 22 F C 0.643 176.534 175.800 0.151 0.000 1.055 22 F CA 0.341 58.426 58.000 0.143 0.000 1.232 22 F CB 0.160 39.240 39.000 0.134 0.000 1.044 22 F HN 0.192 nan 8.300 nan 0.000 0.560 23 N N 2.552 121.435 118.700 0.305 0.000 2.747 23 N HA -0.242 4.498 4.740 0.000 0.000 0.249 23 N C 0.912 176.585 175.510 0.271 0.000 1.107 23 N CA 1.045 54.278 53.050 0.305 0.000 0.707 23 N CB -1.081 37.637 38.487 0.385 0.000 1.054 23 N HN 0.813 nan 8.380 nan 0.000 0.555 24 D N -0.552 119.987 120.400 0.231 0.000 2.271 24 D HA -0.205 4.435 4.640 0.000 0.000 0.207 24 D C 1.556 177.980 176.300 0.207 0.000 0.983 24 D CA 0.577 54.720 54.000 0.238 0.000 0.878 24 D CB -0.709 40.181 40.800 0.149 0.000 0.920 24 D HN 0.525 nan 8.370 nan 0.000 0.479 25 F N 0.990 120.983 119.950 0.072 0.000 2.161 25 F HA -0.179 4.348 4.527 0.000 0.000 0.300 25 F C 2.022 177.862 175.800 0.067 0.000 1.089 25 F CA 1.274 59.306 58.000 0.053 0.000 1.282 25 F CB 0.119 39.142 39.000 0.038 0.000 1.010 25 F HN -0.119 nan 8.300 nan 0.000 0.485 26 I N -0.327 120.401 120.570 0.262 0.000 2.681 26 I HA -0.129 4.041 4.170 0.000 0.000 0.247 26 I C 2.657 178.833 176.117 0.098 0.000 1.091 26 I CA 1.589 62.988 61.300 0.165 0.000 1.442 26 I CB -1.802 36.321 38.000 0.204 0.000 1.219 26 I HN 0.183 nan 8.210 nan 0.000 0.451 27 T N 0.037 114.675 114.554 0.141 0.000 2.778 27 T HA -0.188 4.162 4.350 0.000 0.000 0.269 27 T C 2.027 176.797 174.700 0.117 0.000 1.050 27 T CA 1.980 64.148 62.100 0.113 0.000 1.137 27 T CB -0.837 68.126 68.868 0.159 0.000 0.860 27 T HN 0.401 nan 8.240 nan 0.000 0.468 28 S N 1.565 117.371 115.700 0.178 0.000 2.382 28 S HA -0.038 4.432 4.470 0.000 0.000 0.228 28 S C 2.060 176.697 174.600 0.062 0.000 1.027 28 S CA 0.481 58.793 58.200 0.187 0.000 0.991 28 S CB -0.358 62.929 63.200 0.144 0.000 0.823 28 S HN 0.327 nan 8.310 nan 0.000 0.469 29 K N 1.272 121.673 120.400 0.002 0.000 2.217 29 K HA 0.255 4.575 4.320 0.000 0.000 0.202 29 K C 2.015 178.607 176.600 -0.014 0.000 1.051 29 K CA 0.513 56.784 56.287 -0.027 0.000 0.952 29 K CB -0.626 31.838 32.500 -0.061 0.000 0.736 29 K HN 0.448 nan 8.250 nan 0.000 0.453 30 L N 0.226 121.443 121.223 -0.009 0.000 2.072 30 L HA -0.156 4.185 4.340 0.000 0.000 0.205 30 L C 2.329 179.172 176.870 -0.045 0.000 1.079 30 L CA 0.487 55.309 54.840 -0.031 0.000 0.752 30 L CB -0.442 41.592 42.059 -0.041 0.000 0.906 30 L HN 0.074 nan 8.230 nan 0.000 0.436 31 L N 0.106 121.304 121.223 -0.042 0.000 1.994 31 L HA -0.217 4.123 4.340 0.000 0.000 0.208 31 L C 2.820 179.674 176.870 -0.025 0.000 1.071 31 L CA 2.355 57.158 54.840 -0.061 0.000 0.745 31 L CB -0.715 41.311 42.059 -0.054 0.000 0.892 31 L HN 0.369 nan 8.230 nan 0.000 0.431 32 S N -1.060 114.642 115.700 0.004 0.000 2.399 32 S HA -0.081 4.389 4.470 0.000 0.000 0.231 32 S C 2.108 176.705 174.600 -0.005 0.000 1.022 32 S CA 0.793 58.997 58.200 0.007 0.000 0.983 32 S CB -1.582 61.624 63.200 0.011 0.000 0.803 32 S HN 0.519 nan 8.310 nan 0.000 0.480 33 G N 1.488 110.279 108.800 -0.014 0.000 2.418 33 G HA2 0.090 4.050 3.960 0.000 0.000 0.217 33 G HA3 0.090 4.050 3.960 0.000 0.000 0.217 33 G C 1.687 176.575 174.900 -0.021 0.000 1.158 33 G CA 0.798 45.889 45.100 -0.015 0.000 0.771 33 G HN 0.783 nan 8.290 nan 0.000 0.545 34 A N 0.802 123.600 122.820 -0.037 0.000 1.898 34 A HA -0.026 4.294 4.320 0.000 0.000 0.216 34 A C 2.147 179.710 177.584 -0.034 0.000 1.181 34 A CA 2.032 54.039 52.037 -0.050 0.000 0.620 34 A CB -0.518 18.439 19.000 -0.073 0.000 0.819 34 A HN 0.506 nan 8.150 nan 0.000 0.442 35 E N -0.022 120.165 120.200 -0.023 0.000 2.023 35 E HA -0.313 4.037 4.350 0.000 0.000 0.196 35 E C 1.756 178.362 176.600 0.010 0.000 1.003 35 E CA 1.771 58.168 56.400 -0.006 0.000 0.809 35 E CB -0.337 29.365 29.700 0.003 0.000 0.755 35 E HN 0.584 nan 8.360 nan 0.000 0.449 36 D N -0.281 120.128 120.400 0.014 0.000 2.123 36 D HA -0.181 4.459 4.640 0.000 0.000 0.196 36 D C 1.898 178.228 176.300 0.050 0.000 0.992 36 D CA 2.008 56.024 54.000 0.027 0.000 0.833 36 D CB -0.211 40.602 40.800 0.022 0.000 0.954 36 D HN 0.330 nan 8.370 nan 0.000 0.455 37 A N 0.071 122.916 122.820 0.041 0.000 1.883 37 A HA -0.140 4.180 4.320 0.000 0.000 0.217 37 A C 2.414 180.057 177.584 0.099 0.000 1.186 37 A CA 1.347 53.427 52.037 0.072 0.000 0.624 37 A CB -0.950 18.039 19.000 -0.018 0.000 0.822 37 A HN 0.381 nan 8.150 nan 0.000 0.444 38 L N -0.610 120.625 121.223 0.021 0.000 2.017 38 L HA -0.204 4.136 4.340 0.000 0.000 0.208 38 L C 2.652 179.573 176.870 0.085 0.000 1.073 38 L CA 1.236 56.091 54.840 0.026 0.000 0.745 38 L CB -0.614 41.444 42.059 -0.000 0.000 0.894 38 L HN 0.395 nan 8.230 nan 0.000 0.432 39 L N -0.558 120.705 121.223 0.066 0.000 1.989 39 L HA -0.217 4.123 4.340 0.000 0.000 0.211 39 L C 2.666 179.578 176.870 0.070 0.000 1.071 39 L CA 1.392 56.267 54.840 0.059 0.000 0.749 39 L CB -0.634 41.448 42.059 0.040 0.000 0.890 39 L HN 0.245 nan 8.230 nan 0.000 0.431 40 R N -0.832 119.720 120.500 0.086 0.000 2.341 40 R HA -0.125 4.215 4.340 0.000 0.000 0.213 40 R C 1.217 177.510 176.300 -0.012 0.000 1.082 40 R CA 0.682 56.808 56.100 0.044 0.000 1.017 40 R CB -0.269 30.056 30.300 0.041 0.000 0.860 40 R HN 0.471 nan 8.270 nan 0.000 0.473 41 H N -1.482 117.589 119.070 0.002 0.000 2.586 41 H HA 0.187 4.743 4.556 0.000 0.000 0.273 41 H C 1.130 176.460 175.328 0.004 0.000 0.997 41 H CA 0.659 56.708 56.048 0.002 0.000 1.177 41 H CB 1.224 30.987 29.762 0.002 0.000 1.471 41 H HN 0.390 nan 8.280 nan 0.000 0.538 42 G N -0.086 108.763 108.800 0.083 0.000 2.184 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.206 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.206 42 G C -0.005 174.926 174.900 0.051 0.000 0.995 42 G CA 0.133 45.264 45.100 0.051 0.000 0.651 42 G HN 0.192 nan 8.290 nan 0.000 0.511 43 V N 1.423 121.375 119.914 0.063 0.000 2.614 43 V HA 0.447 4.567 4.120 0.000 0.000 0.291 43 V C 0.569 176.686 176.094 0.039 0.000 1.049 43 V CA 0.137 62.466 62.300 0.048 0.000 1.038 43 V CB 1.627 33.477 31.823 0.045 0.000 0.980 43 V HN 0.404 nan 8.190 nan 0.000 0.481 44 D N 2.842 123.262 120.400 0.034 0.000 2.312 44 D HA 0.109 4.749 4.640 0.000 0.000 0.252 44 D C 1.286 177.606 176.300 0.032 0.000 1.150 44 D CA 0.275 54.293 54.000 0.030 0.000 0.870 44 D CB 1.712 42.528 40.800 0.026 0.000 1.153 44 D HN 0.631 nan 8.370 nan 0.000 0.457 45 T N 2.952 117.524 114.554 0.030 0.000 2.760 45 T HA -0.258 4.092 4.350 0.000 0.000 0.269 45 T C 1.205 175.926 174.700 0.036 0.000 1.047 45 T CA 2.156 64.274 62.100 0.031 0.000 1.139 45 T CB -0.313 68.572 68.868 0.028 0.000 0.855 45 T HN 0.495 nan 8.240 nan 0.000 0.471 46 N N 0.728 119.449 118.700 0.034 0.000 2.457 46 N HA 0.020 4.760 4.740 0.000 0.000 0.180 46 N C 0.959 176.497 175.510 0.047 0.000 1.050 46 N CA 0.761 53.834 53.050 0.038 0.000 0.906 46 N CB 0.113 38.618 38.487 0.030 0.000 0.968 46 N HN 0.398 nan 8.380 nan 0.000 0.445 47 D N 0.246 120.675 120.400 0.048 0.000 2.319 47 D HA 0.111 4.751 4.640 0.000 0.000 0.230 47 D C -0.225 176.131 176.300 0.093 0.000 1.094 47 D CA 0.343 54.380 54.000 0.062 0.000 0.856 47 D CB 0.365 41.195 40.800 0.050 0.000 0.915 47 D HN 0.325 nan 8.370 nan 0.000 0.517 48 I N 1.355 121.972 120.570 0.078 0.000 2.382 48 I HA 0.165 4.335 4.170 0.000 0.000 0.286 48 I C -0.461 175.697 176.117 0.068 0.000 1.002 48 I CA -0.731 60.609 61.300 0.066 0.000 1.135 48 I CB 1.673 39.690 38.000 0.029 0.000 1.288 48 I HN -0.388 nan 8.210 nan 0.000 0.448 49 D N 6.478 126.923 120.400 0.075 0.000 2.256 49 D HA 0.420 5.060 4.640 0.000 0.000 0.240 49 D C -0.499 175.767 176.300 -0.057 0.000 1.062 49 D CA -0.224 53.810 54.000 0.057 0.000 0.832 49 D CB 2.912 43.815 40.800 0.172 0.000 1.135 49 D HN 0.051 nan 8.370 nan 0.000 0.484 50 V N 1.288 121.182 119.914 -0.034 0.000 2.448 50 V HA 0.691 4.811 4.120 0.000 0.000 0.295 50 V C -0.023 176.026 176.094 -0.074 0.000 1.025 50 V CA -0.812 61.422 62.300 -0.109 0.000 0.859 50 V CB 1.537 33.300 31.823 -0.100 0.000 0.988 50 V HN 0.688 nan 8.190 nan 0.000 0.431 51 A N 4.597 127.329 122.820 -0.147 0.000 2.318 51 A HA 0.766 5.086 4.320 0.000 0.000 0.317 51 A C -1.343 176.177 177.584 -0.106 0.000 1.159 51 A CA -0.498 51.515 52.037 -0.040 0.000 0.799 51 A CB 0.615 19.610 19.000 -0.009 0.000 1.194 51 A HN 0.805 nan 8.150 nan 0.000 0.479 52 W N 2.085 123.406 121.300 0.034 0.000 2.417 52 W HA 0.512 5.172 4.660 0.000 0.000 0.317 52 W C 0.136 176.689 176.519 0.057 0.000 1.121 52 W CA -0.173 57.197 57.345 0.042 0.000 1.208 52 W CB 1.931 31.412 29.460 0.036 0.000 1.253 52 W HN 0.702 nan 8.180 nan 0.000 0.533 53 V N 1.636 121.729 119.914 0.298 0.000 3.001 53 V HA 0.556 4.676 4.120 0.000 0.000 0.314 53 V C -2.304 173.938 176.094 0.247 0.000 1.099 53 V CA -2.704 59.730 62.300 0.222 0.000 0.989 53 V CB 1.769 33.690 31.823 0.163 0.000 1.040 53 V HN 0.311 nan 8.190 nan 0.000 0.434 54 P HA 0.059 nan 4.420 nan 0.000 0.208 54 P C 0.659 178.128 177.300 0.281 0.000 1.180 54 P CA 2.298 65.522 63.100 0.207 0.000 0.935 54 P CB -0.062 31.730 31.700 0.154 0.000 0.785 55 G N -3.338 105.614 108.800 0.252 0.000 3.042 55 G HA2 0.481 4.441 3.960 0.000 0.000 0.278 55 G HA3 0.481 4.441 3.960 0.000 0.000 0.278 55 G C 0.546 175.549 174.900 0.172 0.000 1.371 55 G CA 0.052 45.301 45.100 0.248 0.000 1.009 55 G HN 0.160 nan 8.290 nan 0.000 0.523 56 A N -0.801 122.082 122.820 0.105 0.000 2.019 56 A HA 0.047 4.367 4.320 0.000 0.000 0.219 56 A C 1.937 179.577 177.584 0.094 0.000 1.164 56 A CA 1.547 53.624 52.037 0.068 0.000 0.644 56 A CB -0.530 18.472 19.000 0.002 0.000 0.805 56 A HN 0.639 nan 8.150 nan 0.000 0.449 57 F N 0.635 120.578 119.950 -0.011 0.000 2.216 57 F HA -0.113 4.414 4.527 0.000 0.000 0.300 57 F C 1.985 177.802 175.800 0.029 0.000 1.085 57 F CA 1.936 59.934 58.000 -0.003 0.000 1.326 57 F CB 0.063 39.057 39.000 -0.010 0.000 1.027 57 F HN 0.243 nan 8.300 nan 0.000 0.497 58 E N 0.202 120.558 120.200 0.260 0.000 2.216 58 E HA -0.058 4.292 4.350 0.000 0.000 0.192 58 E C 2.283 178.982 176.600 0.166 0.000 0.988 58 E CA 0.668 57.183 56.400 0.191 0.000 0.834 58 E CB -0.307 29.481 29.700 0.147 0.000 0.772 58 E HN 0.420 nan 8.360 nan 0.000 0.479 59 I N 1.282 121.919 120.570 0.110 0.000 2.145 59 I HA -0.274 3.896 4.170 0.000 0.000 0.244 59 I C -0.768 175.390 176.117 0.068 0.000 1.075 59 I CA 1.416 62.758 61.300 0.071 0.000 1.332 59 I CB -1.396 36.624 38.000 0.033 0.000 1.033 59 I HN 0.139 nan 8.210 nan 0.000 0.410 60 P HA -0.220 nan 4.420 nan 0.000 0.215 60 P C 1.771 179.119 177.300 0.080 0.000 1.157 60 P CA 1.492 64.606 63.100 0.024 0.000 0.868 60 P CB -0.135 31.541 31.700 -0.040 0.000 0.788 61 F N 0.677 120.619 119.950 -0.013 0.000 2.095 61 F HA -0.247 4.280 4.527 0.000 0.000 0.298 61 F C 2.157 177.964 175.800 0.012 0.000 1.104 61 F CA 1.959 59.965 58.000 0.011 0.000 1.232 61 F CB -0.809 38.218 39.000 0.045 0.000 0.987 61 F HN -0.139 nan 8.300 nan 0.000 0.475 62 A N 0.151 123.127 122.820 0.260 0.000 1.897 62 A HA 0.036 4.356 4.320 0.000 0.000 0.215 62 A C 2.367 179.946 177.584 -0.009 0.000 1.181 62 A CA 1.430 53.542 52.037 0.124 0.000 0.620 62 A CB -1.520 17.570 19.000 0.149 0.000 0.821 62 A HN 0.506 nan 8.150 nan 0.000 0.443 63 A N 0.131 122.943 122.820 -0.013 0.000 1.908 63 A HA -0.196 4.124 4.320 0.000 0.000 0.218 63 A C 2.115 179.662 177.584 -0.062 0.000 1.181 63 A CA 2.161 54.167 52.037 -0.051 0.000 0.627 63 A CB -0.456 18.521 19.000 -0.038 0.000 0.818 63 A HN 0.578 nan 8.150 nan 0.000 0.445 64 K N -0.120 120.233 120.400 -0.078 0.000 2.025 64 K HA -0.131 4.189 4.320 0.000 0.000 0.207 64 K C 2.026 178.562 176.600 -0.106 0.000 1.049 64 K CA 1.615 57.845 56.287 -0.095 0.000 0.933 64 K CB -0.172 32.255 32.500 -0.122 0.000 0.714 64 K HN 0.391 nan 8.250 nan 0.000 0.438 65 K N 0.135 120.434 120.400 -0.167 0.000 2.057 65 K HA -0.115 4.205 4.320 0.000 0.000 0.207 65 K C 2.226 178.809 176.600 -0.027 0.000 1.049 65 K CA 1.775 57.978 56.287 -0.140 0.000 0.931 65 K CB -0.121 32.250 32.500 -0.215 0.000 0.714 65 K HN 0.284 nan 8.250 nan 0.000 0.440 66 M N 0.186 119.782 119.600 -0.006 0.000 2.132 66 M HA -0.128 4.352 4.480 0.000 0.000 0.263 66 M C 2.469 178.879 176.300 0.183 0.000 1.065 66 M CA 1.428 56.781 55.300 0.089 0.000 1.122 66 M CB -0.428 32.122 32.600 -0.084 0.000 1.365 66 M HN 0.167 nan 8.290 nan 0.000 0.411 67 A N 0.293 123.157 122.820 0.072 0.000 1.933 67 A HA -0.166 4.154 4.320 0.000 0.000 0.218 67 A C 1.878 179.508 177.584 0.075 0.000 1.175 67 A CA 1.600 53.694 52.037 0.095 0.000 0.628 67 A CB -0.676 18.337 19.000 0.022 0.000 0.814 67 A HN 0.530 nan 8.150 nan 0.000 0.444 68 E N -0.525 119.693 120.200 0.030 0.000 2.204 68 E HA -0.141 4.209 4.350 0.000 0.000 0.195 68 E C 2.014 178.622 176.600 0.013 0.000 0.990 68 E CA 1.405 57.809 56.400 0.006 0.000 0.821 68 E CB -0.301 29.383 29.700 -0.025 0.000 0.750 68 E HN 0.850 nan 8.360 nan 0.000 0.477 69 T N -1.121 113.455 114.554 0.037 0.000 3.098 69 T HA -0.102 4.249 4.350 0.000 0.000 0.266 69 T C 0.944 175.621 174.700 -0.037 0.000 1.145 69 T CA 0.633 62.734 62.100 0.003 0.000 1.092 69 T CB -0.244 68.632 68.868 0.014 0.000 0.908 69 T HN 0.106 nan 8.240 nan 0.000 0.526 70 K N 0.025 120.421 120.400 -0.006 0.000 3.104 70 K HA -0.254 4.066 4.320 0.000 0.000 0.285 70 K C 1.154 177.694 176.600 -0.101 0.000 1.136 70 K CA 1.255 57.527 56.287 -0.024 0.000 0.842 70 K CB -1.014 31.472 32.500 -0.024 0.000 1.217 70 K HN 0.586 nan 8.250 nan 0.000 0.467 71 K N 0.298 120.553 120.400 -0.241 0.000 2.459 71 K HA -0.017 4.303 4.320 0.000 0.000 0.193 71 K C -0.325 175.891 176.600 -0.640 0.000 1.030 71 K CA 0.540 56.526 56.287 -0.500 0.000 1.026 71 K CB 0.287 32.340 32.500 -0.744 0.000 0.809 71 K HN 0.160 nan 8.250 nan 0.000 0.504 72 Y N -0.166 120.129 120.300 -0.007 0.000 2.485 72 Y HA 0.213 4.763 4.550 0.000 0.000 0.345 72 Y C 0.543 176.441 175.900 -0.005 0.000 0.998 72 Y CA -1.207 56.889 58.100 -0.007 0.000 1.059 72 Y CB 1.684 40.137 38.460 -0.012 0.000 1.234 72 Y HN -0.114 nan 8.280 nan 0.000 0.461 73 D N 1.083 121.577 120.400 0.157 0.000 2.249 73 D HA 0.239 4.879 4.640 0.000 0.000 0.205 73 D C 0.201 176.549 176.300 0.080 0.000 0.962 73 D CA 0.954 55.007 54.000 0.089 0.000 0.860 73 D CB 0.497 41.335 40.800 0.064 0.000 0.955 73 D HN 0.531 nan 8.370 nan 0.000 0.505 74 A N -0.049 122.824 122.820 0.087 0.000 2.608 74 A HA 0.632 4.952 4.320 0.000 0.000 0.292 74 A C -1.584 175.998 177.584 -0.003 0.000 1.066 74 A CA -0.599 51.460 52.037 0.038 0.000 0.676 74 A CB 1.220 20.231 19.000 0.018 0.000 1.277 74 A HN 0.001 nan 8.150 nan 0.000 0.413 75 I N 1.306 121.851 120.570 -0.042 0.000 2.498 75 I HA 0.421 4.591 4.170 0.000 0.000 0.290 75 I C -0.982 175.082 176.117 -0.089 0.000 1.032 75 I CA -0.433 60.801 61.300 -0.109 0.000 1.073 75 I CB 1.919 39.846 38.000 -0.123 0.000 1.251 75 I HN 0.511 nan 8.210 nan 0.000 0.426 76 I N 5.106 125.605 120.570 -0.118 0.000 2.339 76 I HA 0.261 4.431 4.170 0.000 0.000 0.290 76 I C 0.203 176.247 176.117 -0.121 0.000 0.994 76 I CA -0.423 60.814 61.300 -0.104 0.000 1.191 76 I CB 1.848 39.780 38.000 -0.112 0.000 1.343 76 I HN 0.546 nan 8.210 nan 0.000 0.458 77 T N 4.768 119.266 114.554 -0.093 0.000 2.767 77 T HA 0.666 5.016 4.350 0.000 0.000 0.284 77 T C -0.632 173.985 174.700 -0.137 0.000 0.973 77 T CA -0.703 61.338 62.100 -0.097 0.000 0.996 77 T CB 1.394 70.245 68.868 -0.028 0.000 0.927 77 T HN 0.148 nan 8.240 nan 0.000 0.456 78 L N 3.020 124.149 121.223 -0.157 0.000 2.376 78 L HA 0.882 5.223 4.340 0.000 0.000 0.275 78 L C 0.409 177.204 176.870 -0.125 0.000 0.987 78 L CA -0.120 54.623 54.840 -0.162 0.000 0.828 78 L CB 1.475 43.425 42.059 -0.180 0.000 1.249 78 L HN 1.176 nan 8.230 nan 0.000 0.409 79 G N 1.022 109.758 108.800 -0.107 0.000 2.649 79 G HA2 0.684 4.644 3.960 0.000 0.000 0.290 79 G HA3 0.684 4.644 3.960 0.000 0.000 0.290 79 G C -1.551 173.335 174.900 -0.024 0.000 1.426 79 G CA -0.429 44.648 45.100 -0.039 0.000 0.794 79 G HN 0.286 nan 8.290 nan 0.000 0.483 80 T N 0.381 114.960 114.554 0.043 0.000 3.186 80 T HA 0.461 4.811 4.350 0.000 0.000 0.320 80 T C -0.889 173.860 174.700 0.081 0.000 0.955 80 T CA -0.259 61.880 62.100 0.066 0.000 1.030 80 T CB 1.387 70.326 68.868 0.120 0.000 1.013 80 T HN 0.515 nan 8.240 nan 0.000 0.454 81 V N 5.421 125.361 119.914 0.044 0.000 2.357 81 V HA 0.540 4.660 4.120 0.000 0.000 0.284 81 V C -0.108 176.116 176.094 0.217 0.000 1.018 81 V CA -0.752 61.571 62.300 0.039 0.000 0.841 81 V CB 1.175 32.931 31.823 -0.111 0.000 0.991 81 V HN 0.777 nan 8.190 nan 0.000 0.437 82 I N 4.488 125.193 120.570 0.225 0.000 2.354 82 I HA 0.496 4.666 4.170 0.000 0.000 0.292 82 I C 0.511 176.736 176.117 0.180 0.000 0.989 82 I CA -0.732 60.691 61.300 0.206 0.000 1.188 82 I CB 1.546 39.633 38.000 0.145 0.000 1.342 82 I HN 0.614 nan 8.210 nan 0.000 0.457 83 R N 4.100 124.538 120.500 -0.104 0.000 2.640 83 R HA 0.314 4.654 4.340 0.000 0.000 0.270 83 R C 0.260 176.497 176.300 -0.105 0.000 1.024 83 R CA 0.521 56.388 56.100 -0.388 0.000 1.085 83 R CB 0.581 30.351 30.300 -0.884 0.000 0.963 83 R HN 0.854 nan 8.270 nan 0.000 0.426 84 G N 0.991 109.774 108.800 -0.029 0.000 3.135 84 G HA2 0.455 4.415 3.960 0.000 0.000 0.159 84 G HA3 0.455 4.415 3.960 0.000 0.000 0.159 84 G C -0.082 174.817 174.900 -0.002 0.000 1.244 84 G CA -0.058 45.054 45.100 0.019 0.000 0.965 84 G HN 0.686 nan 8.290 nan 0.000 0.599 85 A N -1.103 121.732 122.820 0.024 0.000 2.132 85 A HA 0.420 4.740 4.320 0.000 0.000 0.213 85 A C 1.478 179.082 177.584 0.032 0.000 1.154 85 A CA 1.765 53.812 52.037 0.017 0.000 0.753 85 A CB -0.618 18.393 19.000 0.018 0.000 0.826 85 A HN 1.010 nan 8.150 nan 0.000 0.469 86 T N -4.394 110.199 114.554 0.065 0.000 2.841 86 T HA 0.393 4.743 4.350 0.000 0.000 0.276 86 T C 0.889 175.659 174.700 0.116 0.000 1.003 86 T CA 0.412 62.569 62.100 0.094 0.000 0.995 86 T CB 0.944 69.885 68.868 0.121 0.000 1.260 86 T HN 0.279 nan 8.240 nan 0.000 0.581 87 T N -2.503 112.137 114.554 0.142 0.000 3.169 87 T HA 0.050 4.400 4.350 0.000 0.000 0.250 87 T C 1.470 176.208 174.700 0.064 0.000 1.111 87 T CA 0.707 62.849 62.100 0.070 0.000 1.010 87 T CB -0.880 68.014 68.868 0.043 0.000 0.984 87 T HN 0.799 nan 8.240 nan 0.000 0.537 88 H N 0.940 120.102 119.070 0.153 0.000 2.321 88 H HA -0.229 4.327 4.556 0.000 0.000 0.295 88 H C 1.743 177.137 175.328 0.110 0.000 1.102 88 H CA 2.396 58.571 56.048 0.211 0.000 1.266 88 H CB -0.817 29.033 29.762 0.146 0.000 1.363 88 H HN 0.561 nan 8.280 nan 0.000 0.492 89 Y N 1.399 121.667 120.300 -0.054 0.000 2.096 89 Y HA -0.352 4.198 4.550 0.000 0.000 0.278 89 Y C 2.063 177.833 175.900 -0.216 0.000 1.192 89 Y CA 2.290 60.312 58.100 -0.130 0.000 1.143 89 Y CB -0.521 37.900 38.460 -0.064 0.000 0.963 89 Y HN 0.338 nan 8.280 nan 0.000 0.505 90 D N -0.545 119.744 120.400 -0.186 0.000 2.103 90 D HA -0.238 4.402 4.640 0.000 0.000 0.190 90 D C 2.019 178.033 176.300 -0.477 0.000 0.997 90 D CA 2.260 56.017 54.000 -0.405 0.000 0.833 90 D CB -0.905 39.566 40.800 -0.548 0.000 0.961 90 D HN 0.481 nan 8.370 nan 0.000 0.447 91 Y N 0.883 121.139 120.300 -0.073 0.000 2.181 91 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 91 Y C 2.665 178.524 175.900 -0.069 0.000 1.146 91 Y CA 0.233 58.305 58.100 -0.046 0.000 1.164 91 Y CB -1.142 37.325 38.460 0.012 0.000 0.982 91 Y HN -0.156 nan 8.280 nan 0.000 0.515 92 V N -1.250 118.620 119.914 -0.074 0.000 2.287 92 V HA -0.341 3.779 4.120 0.000 0.000 0.248 92 V C 2.449 178.450 176.094 -0.156 0.000 1.053 92 V CA 1.803 64.066 62.300 -0.062 0.000 1.027 92 V CB -1.127 30.556 31.823 -0.233 0.000 0.646 92 V HN 0.546 nan 8.190 nan 0.000 0.447 93 C N -0.014 119.107 119.300 -0.298 0.000 2.432 93 C HA -0.133 4.327 4.460 0.000 0.000 0.277 93 C C 2.745 177.627 174.990 -0.181 0.000 1.249 93 C CA 0.976 59.824 59.018 -0.283 0.000 1.725 93 C CB -1.456 25.984 27.740 -0.501 0.000 2.028 93 C HN 0.621 nan 8.230 nan 0.000 0.477 94 N N 0.750 119.344 118.700 -0.178 0.000 2.039 94 N HA -0.122 4.618 4.740 0.000 0.000 0.193 94 N C 1.698 177.116 175.510 -0.154 0.000 1.044 94 N CA 1.296 54.264 53.050 -0.137 0.000 0.847 94 N CB -0.456 37.982 38.487 -0.083 0.000 1.030 94 N HN 0.516 nan 8.380 nan 0.000 0.422 95 E N 1.219 121.318 120.200 -0.169 0.000 2.118 95 E HA -0.104 4.247 4.350 0.000 0.000 0.195 95 E C 1.909 178.316 176.600 -0.320 0.000 0.992 95 E CA 0.729 56.948 56.400 -0.302 0.000 0.804 95 E CB -0.418 28.933 29.700 -0.581 0.000 0.741 95 E HN 0.330 nan 8.360 nan 0.000 0.458 96 A N 1.486 124.155 122.820 -0.252 0.000 1.845 96 A HA -0.118 4.202 4.320 0.000 0.000 0.215 96 A C 2.453 179.976 177.584 -0.103 0.000 1.195 96 A CA 2.459 54.411 52.037 -0.142 0.000 0.616 96 A CB -0.860 18.119 19.000 -0.034 0.000 0.832 96 A HN 0.283 nan 8.150 nan 0.000 0.443 97 A N -0.573 122.158 122.820 -0.148 0.000 1.933 97 A HA -0.179 4.141 4.320 0.000 0.000 0.218 97 A C 2.128 179.504 177.584 -0.348 0.000 1.175 97 A CA 2.125 53.902 52.037 -0.434 0.000 0.628 97 A CB -0.456 18.192 19.000 -0.587 0.000 0.814 97 A HN 0.586 nan 8.150 nan 0.000 0.444 98 K N -0.808 119.448 120.400 -0.240 0.000 2.002 98 K HA -0.094 4.226 4.320 0.000 0.000 0.209 98 K C 2.064 178.567 176.600 -0.161 0.000 1.048 98 K CA 1.437 57.611 56.287 -0.188 0.000 0.930 98 K CB -0.524 31.883 32.500 -0.155 0.000 0.714 98 K HN 0.377 nan 8.250 nan 0.000 0.438 99 G N 0.980 109.684 108.800 -0.159 0.000 2.408 99 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 99 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 99 G C 1.487 176.330 174.900 -0.094 0.000 1.150 99 G CA 0.653 45.681 45.100 -0.121 0.000 0.776 99 G HN 0.257 nan 8.290 nan 0.000 0.542 100 I N 1.247 121.762 120.570 -0.092 0.000 2.361 100 I HA -0.169 4.001 4.170 0.000 0.000 0.251 100 I C 3.164 179.236 176.117 -0.076 0.000 1.133 100 I CA 0.865 62.136 61.300 -0.048 0.000 1.413 100 I CB -0.066 37.957 38.000 0.038 0.000 1.073 100 I HN 0.266 nan 8.210 nan 0.000 0.424 101 A N -0.214 122.526 122.820 -0.132 0.000 1.898 101 A HA -0.210 4.111 4.320 0.000 0.000 0.214 101 A C 2.270 179.798 177.584 -0.094 0.000 1.183 101 A CA 1.094 53.054 52.037 -0.128 0.000 0.622 101 A CB -0.501 18.396 19.000 -0.172 0.000 0.824 101 A HN 0.403 nan 8.150 nan 0.000 0.444 102 Q N -0.737 119.008 119.800 -0.091 0.000 2.297 102 Q HA -0.018 4.322 4.340 0.000 0.000 0.204 102 Q C 2.128 178.091 176.000 -0.061 0.000 0.962 102 Q CA 0.837 56.597 55.803 -0.073 0.000 0.879 102 Q CB -0.230 28.466 28.738 -0.070 0.000 0.947 102 Q HN 0.663 nan 8.270 nan 0.000 0.462 103 A N 0.701 123.485 122.820 -0.060 0.000 1.858 103 A HA -0.141 4.179 4.320 0.000 0.000 0.216 103 A C 2.243 179.801 177.584 -0.043 0.000 1.190 103 A CA 1.623 53.629 52.037 -0.051 0.000 0.617 103 A CB -0.929 18.043 19.000 -0.047 0.000 0.827 103 A HN 0.478 nan 8.150 nan 0.000 0.443 104 A N 0.056 122.850 122.820 -0.042 0.000 1.933 104 A HA -0.232 4.089 4.320 0.000 0.000 0.218 104 A C 2.042 179.601 177.584 -0.043 0.000 1.175 104 A CA 1.806 53.822 52.037 -0.036 0.000 0.628 104 A CB -0.900 18.079 19.000 -0.035 0.000 0.814 104 A HN 0.752 nan 8.150 nan 0.000 0.444 105 N N -0.358 118.311 118.700 -0.053 0.000 2.013 105 N HA -0.209 4.531 4.740 0.000 0.000 0.195 105 N C 1.899 177.381 175.510 -0.047 0.000 1.051 105 N CA 2.683 55.700 53.050 -0.056 0.000 0.851 105 N CB -0.272 38.179 38.487 -0.060 0.000 1.044 105 N HN 0.540 nan 8.380 nan 0.000 0.422 106 T N -3.109 111.419 114.554 -0.044 0.000 2.962 106 T HA -0.037 4.313 4.350 0.000 0.000 0.270 106 T C 1.875 176.556 174.700 -0.032 0.000 1.088 106 T CA 1.482 63.559 62.100 -0.038 0.000 1.127 106 T CB -0.296 68.548 68.868 -0.038 0.000 0.883 106 T HN 0.106 nan 8.240 nan 0.000 0.493 107 T N -0.368 114.169 114.554 -0.030 0.000 3.040 107 T HA 0.412 4.762 4.350 0.000 0.000 0.252 107 T C 1.697 176.389 174.700 -0.012 0.000 1.064 107 T CA 1.088 63.176 62.100 -0.020 0.000 1.110 107 T CB -0.753 68.106 68.868 -0.016 0.000 0.921 107 T HN 0.765 nan 8.240 nan 0.000 0.480 108 G N 0.691 109.480 108.800 -0.019 0.000 2.234 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 108 G C 0.234 175.134 174.900 0.001 0.000 0.987 108 G CA 0.356 45.447 45.100 -0.014 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.532 109 V N 2.147 122.066 119.914 0.007 0.000 2.465 109 V HA 0.474 4.594 4.120 0.000 0.000 0.279 109 V C -1.711 174.390 176.094 0.012 0.000 1.045 109 V CA -1.648 60.666 62.300 0.023 0.000 0.938 109 V CB 1.520 33.367 31.823 0.040 0.000 0.986 109 V HN 0.089 nan 8.190 nan 0.000 0.467 110 P HA 0.147 nan 4.420 nan 0.000 0.267 110 P C -0.810 176.491 177.300 0.001 0.000 1.205 110 P CA 0.132 63.238 63.100 0.010 0.000 0.765 110 P CB 0.508 32.221 31.700 0.022 0.000 0.828 111 V N 5.843 125.754 119.914 -0.005 0.000 2.349 111 V HA 0.212 4.332 4.120 0.000 0.000 0.284 111 V C 0.214 176.317 176.094 0.015 0.000 1.014 111 V CA -0.734 61.562 62.300 -0.007 0.000 0.826 111 V CB 1.057 32.872 31.823 -0.014 0.000 1.009 111 V HN 0.399 nan 8.190 nan 0.000 0.431 112 I N 4.659 125.236 120.570 0.011 0.000 2.533 112 I HA 0.147 4.317 4.170 0.000 0.000 0.284 112 I C 0.059 176.225 176.117 0.083 0.000 1.109 112 I CA -0.084 61.236 61.300 0.034 0.000 1.412 112 I CB 0.251 38.246 38.000 -0.008 0.000 1.396 112 I HN 0.517 nan 8.210 nan 0.000 0.543 113 F N 6.225 126.141 119.950 -0.056 0.000 2.439 113 F HA 0.505 5.032 4.527 0.000 0.000 0.356 113 F C 0.906 176.674 175.800 -0.053 0.000 1.161 113 F CA -0.967 56.998 58.000 -0.058 0.000 1.151 113 F CB 0.441 39.408 39.000 -0.055 0.000 1.222 113 F HN 0.487 nan 8.300 nan 0.000 0.558 114 G N 7.596 116.160 108.800 -0.395 0.000 4.433 114 G HA2 0.291 4.251 3.960 0.000 0.000 0.304 114 G HA3 0.291 4.251 3.960 0.000 0.000 0.304 114 G C -0.183 174.426 174.900 -0.485 0.000 1.254 114 G CA -0.254 44.606 45.100 -0.400 0.000 0.999 114 G HN 0.538 nan 8.290 nan 0.000 0.576 115 I N 1.508 121.545 120.570 -0.887 0.000 2.304 115 I HA 0.169 4.339 4.170 0.000 0.000 0.291 115 I C -0.044 175.811 176.117 -0.437 0.000 1.018 115 I CA -0.723 60.241 61.300 -0.561 0.000 1.260 115 I CB 1.962 39.710 38.000 -0.421 0.000 1.390 115 I HN -0.232 nan 8.210 nan 0.000 0.475 116 V N 6.004 125.790 119.914 -0.213 0.000 2.439 116 V HA 0.120 4.241 4.120 0.000 0.000 0.271 116 V C 0.553 176.630 176.094 -0.028 0.000 1.040 116 V CA -0.058 62.181 62.300 -0.102 0.000 1.002 116 V CB 0.964 32.763 31.823 -0.042 0.000 1.000 116 V HN 0.828 nan 8.190 nan 0.000 0.477 117 T N 1.204 115.768 114.554 0.016 0.000 2.893 117 T HA 0.615 4.965 4.350 0.000 0.000 0.324 117 T C -0.156 174.664 174.700 0.199 0.000 1.082 117 T CA -0.550 61.620 62.100 0.116 0.000 0.983 117 T CB 1.123 70.026 68.868 0.059 0.000 1.005 117 T HN 0.745 nan 8.240 nan 0.000 0.475 118 T N 0.097 114.779 114.554 0.212 0.000 2.927 118 T HA 0.560 4.910 4.350 0.000 0.000 0.286 118 T C 0.547 175.263 174.700 0.027 0.000 1.040 118 T CA -0.880 61.290 62.100 0.116 0.000 1.010 118 T CB 1.888 70.799 68.868 0.072 0.000 1.177 118 T HN 0.285 nan 8.240 nan 0.000 0.546 119 E N 0.759 120.937 120.200 -0.036 0.000 2.250 119 E HA 0.134 4.484 4.350 0.000 0.000 0.192 119 E C 0.218 176.773 176.600 -0.075 0.000 0.986 119 E CA 0.674 57.003 56.400 -0.118 0.000 0.849 119 E CB -0.052 29.594 29.700 -0.089 0.000 0.797 119 E HN 0.809 nan 8.360 nan 0.000 0.482 120 N N -1.692 116.995 118.700 -0.022 0.000 2.934 120 N HA 0.236 4.976 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 -0.638 52.409 53.050 -0.005 0.000 0.858 120 N CB 0.353 38.833 38.487 -0.011 0.000 1.459 120 N HN -0.264 nan 8.380 nan 0.000 0.532 121 I N -0.345 120.236 120.570 0.019 0.000 2.264 121 I HA -0.207 3.963 4.170 0.000 0.000 0.248 121 I C 2.203 178.345 176.117 0.041 0.000 1.111 121 I CA 1.360 62.678 61.300 0.030 0.000 1.382 121 I CB -0.204 37.791 38.000 -0.009 0.000 1.060 121 I HN 0.704 nan 8.210 nan 0.000 0.418 122 E N 0.769 120.985 120.200 0.026 0.000 2.077 122 E HA -0.266 4.084 4.350 0.000 0.000 0.193 122 E C 2.177 178.799 176.600 0.038 0.000 0.989 122 E CA 1.278 57.697 56.400 0.032 0.000 0.800 122 E CB 0.034 29.746 29.700 0.019 0.000 0.746 122 E HN 0.568 nan 8.360 nan 0.000 0.452 123 Q N -0.372 119.448 119.800 0.032 0.000 2.224 123 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 123 Q C 2.029 178.055 176.000 0.044 0.000 0.970 123 Q CA 0.968 56.791 55.803 0.033 0.000 0.865 123 Q CB -0.016 28.739 28.738 0.027 0.000 0.922 123 Q HN 0.237 nan 8.270 nan 0.000 0.445 124 A N 1.229 124.084 122.820 0.059 0.000 1.854 124 A HA -0.134 4.186 4.320 0.000 0.000 0.214 124 A C 2.034 179.666 177.584 0.079 0.000 1.192 124 A CA 0.939 53.020 52.037 0.074 0.000 0.611 124 A CB -0.546 18.514 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 0.095 0.000 2.361 125 I HA -0.258 3.912 4.170 0.000 0.000 0.251 125 I C 2.490 178.644 176.117 0.061 0.000 1.133 125 I CA 1.680 63.041 61.300 0.100 0.000 1.413 125 I CB -0.377 37.696 38.000 0.121 0.000 1.073 125 I HN 0.513 nan 8.210 nan 0.000 0.424 126 E N 1.203 121.432 120.200 0.049 0.000 2.118 126 E HA -0.216 4.134 4.350 0.000 0.000 0.195 126 E C 1.858 178.473 176.600 0.025 0.000 0.992 126 E CA 1.251 57.671 56.400 0.034 0.000 0.804 126 E CB 0.142 29.859 29.700 0.029 0.000 0.741 126 E HN 0.414 nan 8.360 nan 0.000 0.458 127 R N -1.160 119.355 120.500 0.025 0.000 2.393 127 R HA 0.260 4.600 4.340 0.000 0.000 0.244 127 R C 0.371 176.675 176.300 0.006 0.000 0.920 127 R CA 0.381 56.487 56.100 0.011 0.000 1.076 127 R CB 1.059 31.362 30.300 0.005 0.000 1.119 127 R HN -0.046 nan 8.270 nan 0.000 0.524 128 A N 0.553 123.384 122.820 0.018 0.000 2.701 128 A HA 0.491 4.811 4.320 0.000 0.000 0.297 128 A C 0.726 178.313 177.584 0.005 0.000 1.197 128 A CA 0.033 52.077 52.037 0.011 0.000 0.963 128 A CB 0.249 19.266 19.000 0.028 0.000 1.175 128 A HN 0.277 nan 8.150 nan 0.000 0.531 129 G N -0.983 107.820 108.800 0.005 0.000 2.247 129 G HA2 -0.018 3.942 3.960 0.000 0.000 0.111 129 G HA3 -0.018 3.942 3.960 0.000 0.000 0.111 129 G C 0.101 175.007 174.900 0.010 0.000 1.045 129 G CA 0.185 45.287 45.100 0.003 0.000 0.715 129 G HN 0.567 nan 8.290 nan 0.000 0.485 130 T N -0.654 113.909 114.554 0.014 0.000 2.501 130 T HA 0.376 4.726 4.350 0.000 0.000 0.201 130 T C 1.709 176.418 174.700 0.015 0.000 0.734 130 T CA 0.140 62.251 62.100 0.018 0.000 1.356 130 T CB 0.402 69.286 68.868 0.026 0.000 1.754 130 T HN -0.016 nan 8.240 nan 0.000 0.455 131 K N 1.776 122.186 120.400 0.017 0.000 2.034 131 K HA -0.075 4.245 4.320 0.000 0.000 0.214 131 K C 1.934 178.541 176.600 0.012 0.000 1.051 131 K CA 1.799 58.094 56.287 0.014 0.000 0.931 131 K CB -0.827 31.683 32.500 0.016 0.000 0.715 131 K HN 0.498 nan 8.250 nan 0.000 0.446 132 A N 0.848 123.675 122.820 0.012 0.000 2.302 132 A HA 0.375 4.695 4.320 0.000 0.000 0.219 132 A C 0.900 178.488 177.584 0.006 0.000 1.243 132 A CA 0.809 52.851 52.037 0.009 0.000 0.856 132 A CB -0.422 18.584 19.000 0.010 0.000 0.893 132 A HN 0.475 nan 8.150 nan 0.000 0.491 133 G N -0.116 108.688 108.800 0.007 0.000 2.568 133 G HA2 -0.183 3.777 3.960 0.000 0.000 0.222 133 G HA3 -0.183 3.777 3.960 0.000 0.000 0.222 133 G C -0.494 174.406 174.900 -0.000 0.000 1.321 133 G CA -0.112 44.990 45.100 0.004 0.000 0.893 133 G HN 0.723 nan 8.290 nan 0.000 0.569 134 N N 0.280 118.977 118.700 -0.006 0.000 2.483 134 N HA 0.292 5.032 4.740 0.000 0.000 0.267 134 N C 1.007 176.501 175.510 -0.026 0.000 0.998 134 N CA -0.357 52.685 53.050 -0.014 0.000 0.918 134 N CB 1.588 40.068 38.487 -0.013 0.000 1.215 134 N HN 0.708 nan 8.380 nan 0.000 0.500 135 K N 2.046 122.425 120.400 -0.035 0.000 2.211 135 K HA -0.097 4.223 4.320 0.000 0.000 0.204 135 K C 1.543 178.102 176.600 -0.069 0.000 1.047 135 K CA 1.592 57.845 56.287 -0.056 0.000 0.935 135 K CB -0.042 32.412 32.500 -0.077 0.000 0.728 135 K HN 0.670 nan 8.250 nan 0.000 0.452 136 G N 0.212 108.974 108.800 -0.062 0.000 2.418 136 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 136 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 136 G C 1.433 176.295 174.900 -0.064 0.000 1.158 136 G CA 0.743 45.801 45.100 -0.070 0.000 0.771 136 G HN 0.175 nan 8.290 nan 0.000 0.545 137 V N 1.443 121.329 119.914 -0.047 0.000 2.358 137 V HA -0.141 3.979 4.120 0.000 0.000 0.246 137 V C 2.527 178.585 176.094 -0.060 0.000 1.047 137 V CA 2.084 64.357 62.300 -0.044 0.000 1.035 137 V CB -0.356 31.456 31.823 -0.018 0.000 0.658 137 V HN 0.301 nan 8.190 nan 0.000 0.452 138 D N -0.627 119.743 120.400 -0.050 0.000 2.144 138 D HA -0.151 4.489 4.640 0.000 0.000 0.199 138 D C 2.149 178.412 176.300 -0.063 0.000 0.984 138 D CA 1.592 55.563 54.000 -0.048 0.000 0.834 138 D CB -0.299 40.480 40.800 -0.036 0.000 0.955 138 D HN 0.454 nan 8.370 nan 0.000 0.465 139 C N 1.028 120.285 119.300 -0.072 0.000 2.457 139 C HA 0.068 4.528 4.460 0.000 0.000 0.278 139 C C 2.923 177.863 174.990 -0.084 0.000 1.309 139 C CA 0.498 59.471 59.018 -0.075 0.000 1.735 139 C CB -0.844 26.843 27.740 -0.090 0.000 1.992 139 C HN 0.358 nan 8.230 nan 0.000 0.493 140 A N 0.588 123.348 122.820 -0.099 0.000 1.865 140 A HA -0.133 4.187 4.320 0.000 0.000 0.217 140 A C 2.274 179.761 177.584 -0.163 0.000 1.191 140 A CA 2.325 54.290 52.037 -0.120 0.000 0.623 140 A CB -0.890 18.036 19.000 -0.123 0.000 0.826 140 A HN 0.343 nan 8.150 nan 0.000 0.444 141 V N -0.074 119.719 119.914 -0.202 0.000 2.332 141 V HA -0.249 3.871 4.120 0.000 0.000 0.248 141 V C 2.786 178.809 176.094 -0.119 0.000 1.055 141 V CA 2.413 64.571 62.300 -0.237 0.000 1.038 141 V CB -0.910 30.803 31.823 -0.183 0.000 0.651 141 V HN 0.559 nan 8.190 nan 0.000 0.450 142 S N -0.138 115.517 115.700 -0.076 0.000 2.382 142 S HA -0.142 4.328 4.470 0.000 0.000 0.228 142 S C 2.215 176.796 174.600 -0.031 0.000 1.027 142 S CA 1.312 59.490 58.200 -0.038 0.000 0.991 142 S CB -0.451 62.736 63.200 -0.022 0.000 0.823 142 S HN 0.661 nan 8.310 nan 0.000 0.469 143 A N 1.661 124.453 122.820 -0.047 0.000 1.877 143 A HA -0.080 4.240 4.320 0.000 0.000 0.216 143 A C 2.058 179.627 177.584 -0.024 0.000 1.186 143 A CA 1.301 53.318 52.037 -0.034 0.000 0.620 143 A CB -0.760 18.211 19.000 -0.048 0.000 0.822 143 A HN 0.477 nan 8.150 nan 0.000 0.443 144 I N -0.774 119.768 120.570 -0.046 0.000 2.127 144 I HA -0.288 3.882 4.170 0.000 0.000 0.241 144 I C 2.634 178.750 176.117 -0.003 0.000 1.075 144 I CA 1.932 63.216 61.300 -0.026 0.000 1.334 144 I CB -0.435 37.532 38.000 -0.055 0.000 1.040 144 I HN 0.546 nan 8.210 nan 0.000 0.405 145 E N 0.737 120.932 120.200 -0.008 0.000 2.049 145 E HA -0.273 4.077 4.350 0.000 0.000 0.198 145 E C 2.357 178.973 176.600 0.026 0.000 1.007 145 E CA 1.549 57.956 56.400 0.012 0.000 0.809 145 E CB 0.048 29.754 29.700 0.010 0.000 0.749 145 E HN 0.249 nan 8.360 nan 0.000 0.450 146 M N 0.247 119.863 119.600 0.026 0.000 2.149 146 M HA -0.141 4.339 4.480 0.000 0.000 0.261 146 M C 2.332 178.665 176.300 0.054 0.000 1.064 146 M CA 1.478 56.805 55.300 0.046 0.000 1.102 146 M CB -1.191 31.430 32.600 0.034 0.000 1.369 146 M HN 0.239 nan 8.290 nan 0.000 0.408 147 A N 0.585 123.428 122.820 0.038 0.000 1.877 147 A HA -0.187 4.133 4.320 0.000 0.000 0.216 147 A C 2.026 179.634 177.584 0.040 0.000 1.186 147 A CA 2.011 54.073 52.037 0.041 0.000 0.620 147 A CB -1.054 17.965 19.000 0.033 0.000 0.822 147 A HN 0.631 nan 8.150 nan 0.000 0.443 148 N N -0.495 118.222 118.700 0.029 0.000 2.084 148 N HA -0.146 4.594 4.740 0.000 0.000 0.190 148 N C 1.692 177.208 175.510 0.009 0.000 1.030 148 N CA 1.278 54.338 53.050 0.017 0.000 0.849 148 N CB -0.242 38.253 38.487 0.014 0.000 1.012 148 N HN 0.394 nan 8.380 nan 0.000 0.423 149 L N 1.651 122.891 121.223 0.029 0.000 2.127 149 L HA -0.131 4.209 4.340 0.000 0.000 0.211 149 L C 1.555 178.459 176.870 0.057 0.000 1.089 149 L CA 1.611 56.468 54.840 0.029 0.000 0.757 149 L CB -0.664 41.455 42.059 0.100 0.000 0.899 149 L HN 0.201 nan 8.230 nan 0.000 0.434 150 N N -0.903 117.875 118.700 0.129 0.000 2.453 150 N HA -0.161 4.579 4.740 0.000 0.000 0.183 150 N C 1.778 177.354 175.510 0.110 0.000 1.041 150 N CA 0.276 53.450 53.050 0.207 0.000 0.900 150 N CB 0.045 38.618 38.487 0.144 0.000 0.961 150 N HN 0.438 nan 8.380 nan 0.000 0.443 151 R N -0.127 120.383 120.500 0.017 0.000 2.090 151 R HA 0.031 4.371 4.340 0.000 0.000 0.228 151 R C 1.833 178.083 176.300 -0.083 0.000 1.110 151 R CA 0.943 57.033 56.100 -0.016 0.000 0.973 151 R CB -0.067 30.218 30.300 -0.026 0.000 0.869 151 R HN 0.127 nan 8.270 nan 0.000 0.440 152 S N 0.327 115.897 115.700 -0.216 0.000 2.547 152 S HA -0.022 4.448 4.470 0.000 0.000 0.235 152 S C -0.142 174.123 174.600 -0.558 0.000 0.980 152 S CA 0.746 58.698 58.200 -0.413 0.000 0.941 152 S CB -0.024 62.828 63.200 -0.580 0.000 0.763 152 S HN 0.086 nan 8.310 nan 0.000 0.532 153 F N 2.460 122.409 119.950 -0.002 0.000 2.359 153 F HA 0.453 4.981 4.527 0.000 0.000 0.370 153 F C 0.559 176.357 175.800 -0.003 0.000 1.077 153 F CA -1.118 56.880 58.000 -0.003 0.000 1.136 153 F CB 0.033 39.031 39.000 -0.003 0.000 1.387 153 F HN -0.093 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.278 120.200 0.129 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.447 56.400 0.079 0.000 0.976 154 E CB 0.000 29.752 29.700 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440