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 3ef3_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRG 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.300 176.300 -0.000 0.000 0.893 17 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 17 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 18 T N -0.881 113.674 114.554 0.002 0.000 3.148 18 T HA 0.150 4.500 4.350 0.000 0.000 0.253 18 T C 0.319 175.033 174.700 0.023 0.000 1.134 18 T CA 0.579 62.686 62.100 0.011 0.000 1.051 18 T CB 0.171 69.046 68.868 0.012 0.000 0.959 18 T HN 0.156 nan 8.240 nan 0.000 0.525 19 T N 2.890 117.453 114.554 0.015 0.000 2.840 19 T HA 0.596 4.946 4.350 0.000 0.000 0.287 19 T C -0.727 173.978 174.700 0.009 0.000 0.991 19 T CA -0.855 61.253 62.100 0.014 0.000 0.964 19 T CB 1.477 70.347 68.868 0.003 0.000 0.954 19 T HN 0.048 nan 8.240 nan 0.000 0.438 20 R N 2.348 122.856 120.500 0.013 0.000 2.575 20 R HA 0.395 4.735 4.340 0.000 0.000 0.293 20 R C -1.080 175.207 176.300 -0.022 0.000 0.983 20 R CA -0.616 55.486 56.100 0.003 0.000 0.887 20 R CB 1.818 32.139 30.300 0.035 0.000 1.184 20 R HN 0.602 nan 8.270 nan 0.000 0.445 21 D N 1.421 121.783 120.400 -0.063 0.000 2.895 21 D HA 0.084 4.724 4.640 0.000 0.000 0.350 21 D C -0.203 175.978 176.300 -0.198 0.000 1.389 21 D CA -0.146 53.792 54.000 -0.103 0.000 0.812 21 D CB 0.829 41.575 40.800 -0.089 0.000 1.164 21 D HN 0.323 nan 8.370 nan 0.000 0.455 22 D N 0.573 120.837 120.400 -0.227 0.000 2.178 22 D HA -0.125 4.515 4.640 0.000 0.000 0.201 22 D C 2.048 177.813 176.300 -0.892 0.000 0.980 22 D CA 0.511 54.213 54.000 -0.498 0.000 0.842 22 D CB 0.412 40.995 40.800 -0.362 0.000 0.948 22 D HN 0.262 nan 8.370 nan 0.000 0.472 23 L N 0.974 121.913 121.223 -0.473 0.000 2.049 23 L HA 0.019 4.359 4.340 0.000 0.000 0.203 23 L C 2.108 178.783 176.870 -0.324 0.000 1.074 23 L CA 1.161 55.778 54.840 -0.372 0.000 0.749 23 L CB -0.604 41.460 42.059 0.008 0.000 0.907 23 L HN 0.104 nan 8.230 nan 0.000 0.439 24 I N -2.538 117.905 120.570 -0.212 0.000 2.493 24 I HA -0.103 4.067 4.170 0.000 0.000 0.254 24 I C 1.276 177.291 176.117 -0.170 0.000 1.160 24 I CA 1.392 62.605 61.300 -0.145 0.000 1.445 24 I CB -0.625 37.318 38.000 -0.095 0.000 1.086 24 I HN 0.250 nan 8.210 nan 0.000 0.433 25 N N 1.732 120.286 118.700 -0.242 0.000 2.353 25 N HA 0.156 4.896 4.740 0.000 0.000 0.185 25 N C 0.891 176.233 175.510 -0.280 0.000 1.098 25 N CA 0.599 53.519 53.050 -0.216 0.000 0.872 25 N CB 0.315 38.687 38.487 -0.192 0.000 0.970 25 N HN 0.520 nan 8.380 nan 0.000 0.467 26 G N 0.485 108.997 108.800 -0.480 0.000 2.537 26 G HA2 0.210 4.170 3.960 0.000 0.000 0.273 26 G HA3 0.210 4.170 3.960 0.000 0.000 0.273 26 G C -0.140 174.694 174.900 -0.110 0.000 1.189 26 G CA -0.431 44.332 45.100 -0.562 0.000 0.881 26 G HN 0.211 nan 8.290 nan 0.000 0.535 27 N N -1.535 117.245 118.700 0.132 0.000 2.240 27 N HA 0.107 4.847 4.740 0.000 0.000 0.302 27 N C 1.181 176.843 175.510 0.253 0.000 1.106 27 N CA -0.003 53.143 53.050 0.160 0.000 0.778 27 N CB 2.073 40.614 38.487 0.090 0.000 1.431 27 N HN 0.359 nan 8.380 nan 0.000 0.479 28 S N 1.520 117.321 115.700 0.169 0.000 2.500 28 S HA -0.099 4.371 4.470 0.000 0.000 0.239 28 S C 1.601 176.254 174.600 0.088 0.000 0.989 28 S CA 0.867 59.145 58.200 0.130 0.000 0.951 28 S CB -0.303 62.947 63.200 0.084 0.000 0.759 28 S HN 0.667 nan 8.310 nan 0.000 0.523 29 A N 0.413 123.288 122.820 0.091 0.000 2.169 29 A HA 0.410 4.730 4.320 0.000 0.000 0.212 29 A C 1.632 179.255 177.584 0.065 0.000 1.153 29 A CA 0.660 52.734 52.037 0.062 0.000 0.756 29 A CB -0.114 18.918 19.000 0.053 0.000 0.813 29 A HN 0.477 nan 8.150 nan 0.000 0.471 30 S N -0.478 115.289 115.700 0.112 0.000 2.526 30 S HA 0.283 4.753 4.470 0.000 0.000 0.220 30 S C -0.379 174.282 174.600 0.103 0.000 1.159 30 S CA -0.547 57.719 58.200 0.109 0.000 1.196 30 S CB -0.957 62.329 63.200 0.144 0.000 1.225 30 S HN 0.383 nan 8.310 nan 0.000 0.432 31 c N 3.040 121.595 118.600 -0.075 0.000 2.657 31 c HA 0.585 5.155 4.570 0.000 0.000 0.420 31 c C 1.475 175.185 174.090 -0.632 0.000 1.323 31 c CA -0.295 55.743 56.329 -0.485 0.000 1.894 31 c CB -0.829 41.474 42.510 -0.344 0.000 2.681 31 c HN 0.816 nan 8.230 nan 0.000 0.613 32 A N 2.965 125.032 122.820 -1.255 0.000 2.332 32 A HA 0.270 4.590 4.320 0.000 0.000 0.258 32 A C 1.032 178.290 177.584 -0.543 0.000 1.087 32 A CA -0.151 51.394 52.037 -0.820 0.000 0.802 32 A CB 0.268 18.664 19.000 -1.007 0.000 1.042 32 A HN 0.896 nan 8.150 nan 0.000 0.489 33 D N -0.428 119.761 120.400 -0.352 0.000 2.269 33 D HA 0.070 4.710 4.640 0.000 0.000 0.208 33 D C 0.087 176.210 176.300 -0.294 0.000 0.963 33 D CA 1.244 55.075 54.000 -0.281 0.000 0.864 33 D CB 0.060 40.721 40.800 -0.232 0.000 0.936 33 D HN 0.180 nan 8.370 nan 0.000 0.505 34 V N 1.142 120.863 119.914 -0.321 0.000 2.638 34 V HA 0.412 4.532 4.120 0.000 0.000 0.306 34 V C -0.298 175.736 176.094 -0.101 0.000 1.052 34 V CA -0.758 61.386 62.300 -0.259 0.000 0.885 34 V CB 2.752 34.292 31.823 -0.472 0.000 0.999 34 V HN -0.156 nan 8.190 nan 0.000 0.424 35 I N 4.742 125.331 120.570 0.030 0.000 2.447 35 I HA 0.444 4.614 4.170 0.000 0.000 0.287 35 I C -1.353 174.934 176.117 0.282 0.000 1.023 35 I CA -0.395 61.016 61.300 0.186 0.000 1.083 35 I CB 1.978 40.090 38.000 0.186 0.000 1.245 35 I HN 0.556 nan 8.210 nan 0.000 0.434 36 F N 8.282 128.322 119.950 0.149 0.000 2.411 36 F HA 0.647 5.174 4.527 -0.000 0.000 0.352 36 F C -0.807 175.073 175.800 0.133 0.000 1.123 36 F CA -0.847 57.245 58.000 0.154 0.000 1.044 36 F CB 0.857 39.955 39.000 0.163 0.000 1.135 36 F HN 0.194 nan 8.300 nan 0.000 0.461 37 I N 7.582 127.936 120.570 -0.360 0.000 2.389 37 I HA 0.278 4.449 4.170 0.000 0.000 0.288 37 I C -1.547 174.206 176.117 -0.608 0.000 0.999 37 I CA -0.954 60.067 61.300 -0.465 0.000 1.129 37 I CB 1.576 39.252 38.000 -0.540 0.000 1.288 37 I HN 0.579 nan 8.210 nan 0.000 0.444 38 Y N 6.079 126.001 120.300 -0.629 0.000 2.406 38 Y HA 0.751 5.301 4.550 -0.000 0.000 0.340 38 Y C -0.828 174.963 175.900 -0.183 0.000 0.975 38 Y CA -0.812 57.008 58.100 -0.468 0.000 1.056 38 Y CB 1.791 39.947 38.460 -0.507 0.000 1.210 38 Y HN 0.579 nan 8.280 nan 0.000 0.448 39 A N 7.528 129.852 122.820 -0.826 0.000 2.271 39 A HA 0.601 4.922 4.320 0.000 0.000 0.317 39 A C -0.459 176.811 177.584 -0.523 0.000 1.245 39 A CA -0.959 50.779 52.037 -0.499 0.000 0.857 39 A CB 0.447 19.177 19.000 -0.450 0.000 1.175 39 A HN 0.908 nan 8.150 nan 0.000 0.512 40 R N 2.114 122.622 120.500 0.014 0.000 2.738 40 R HA 0.520 4.861 4.340 0.000 0.000 0.275 40 R C 0.442 176.881 176.300 0.230 0.000 1.121 40 R CA 0.152 56.381 56.100 0.216 0.000 1.207 40 R CB 0.285 30.747 30.300 0.269 0.000 1.141 40 R HN 0.614 nan 8.270 nan 0.000 0.571 41 G N 0.181 109.132 108.800 0.252 0.000 2.562 41 G HA2 0.198 4.158 3.960 0.000 0.000 0.275 41 G HA3 0.198 4.158 3.960 0.000 0.000 0.275 41 G C -0.743 174.188 174.900 0.050 0.000 1.196 41 G CA -0.959 44.175 45.100 0.057 0.000 0.908 41 G HN 0.599 nan 8.290 nan 0.000 0.524 42 S N -0.335 115.367 115.700 0.002 0.000 2.552 42 S HA 0.260 4.730 4.470 0.000 0.000 0.289 42 S C 1.540 176.136 174.600 -0.006 0.000 1.304 42 S CA 0.979 59.169 58.200 -0.016 0.000 1.063 42 S CB 0.743 63.939 63.200 -0.007 0.000 0.848 42 S HN 1.903 nan 8.310 nan 0.000 0.499 43 T N -1.021 113.508 114.554 -0.041 0.000 7.578 43 T HA -0.263 4.087 4.350 0.000 0.000 0.299 43 T C -0.061 174.640 174.700 0.000 0.000 2.097 43 T CA 1.552 63.639 62.100 -0.022 0.000 3.248 43 T CB -2.042 66.828 68.868 0.004 0.000 2.014 43 T HN 0.747 nan 8.240 nan 0.000 1.198 44 E N 2.319 122.532 120.200 0.021 0.000 2.404 44 E HA 0.410 4.760 4.350 0.000 0.000 0.261 44 E C 1.081 177.695 176.600 0.024 0.000 1.074 44 E CA 0.365 56.798 56.400 0.056 0.000 0.917 44 E CB 0.708 30.484 29.700 0.126 0.000 0.965 44 E HN 0.699 nan 8.360 nan 0.000 0.433 45 T N -0.776 113.797 114.554 0.032 0.000 2.882 45 T HA 0.503 4.853 4.350 0.000 0.000 0.287 45 T C 0.873 175.588 174.700 0.025 0.000 1.014 45 T CA -0.151 61.959 62.100 0.017 0.000 1.049 45 T CB 1.315 70.190 68.868 0.013 0.000 1.001 45 T HN 0.751 nan 8.240 nan 0.000 0.525 46 G N 2.743 111.550 108.800 0.012 0.000 2.564 46 G HA2 -0.314 3.646 3.960 0.000 0.000 0.273 46 G HA3 -0.314 3.646 3.960 0.000 0.000 0.273 46 G C 0.329 175.247 174.900 0.030 0.000 1.242 46 G CA 0.432 45.543 45.100 0.018 0.000 0.951 46 G HN 1.521 nan 8.290 nan 0.000 0.564 47 N N -0.185 118.546 118.700 0.052 0.000 2.171 47 N HA 0.302 5.042 4.740 0.000 0.000 0.212 47 N C 1.530 177.139 175.510 0.165 0.000 1.184 47 N CA 0.937 54.039 53.050 0.086 0.000 0.888 47 N CB 0.277 38.800 38.487 0.061 0.000 1.038 47 N HN 0.576 nan 8.380 nan 0.000 0.517 48 L N -1.204 120.112 121.223 0.155 0.000 2.749 48 L HA 0.420 4.760 4.340 0.000 0.000 0.242 48 L C 1.267 178.263 176.870 0.211 0.000 1.103 48 L CA 0.175 55.145 54.840 0.216 0.000 0.906 48 L CB -0.172 41.929 42.059 0.070 0.000 1.228 48 L HN 0.271 nan 8.230 nan 0.000 0.517 49 G N 1.656 110.542 108.800 0.144 0.000 2.582 49 G HA2 -0.439 3.521 3.960 0.000 0.000 0.288 49 G HA3 -0.439 3.521 3.960 0.000 0.000 0.288 49 G C 0.894 175.822 174.900 0.047 0.000 1.247 49 G CA 0.863 46.036 45.100 0.121 0.000 0.972 49 G HN 0.306 nan 8.290 nan 0.000 0.557 50 T N -1.169 113.402 114.554 0.027 0.000 2.978 50 T HA 0.282 4.632 4.350 0.000 0.000 0.262 50 T C 2.440 177.040 174.700 -0.168 0.000 1.063 50 T CA 1.793 63.852 62.100 -0.069 0.000 1.140 50 T CB -0.016 68.798 68.868 -0.090 0.000 0.886 50 T HN 0.517 nan 8.240 nan 0.000 0.470 51 L N 0.294 121.379 121.223 -0.230 0.000 2.425 51 L HA 0.399 4.739 4.340 0.000 0.000 0.215 51 L C 3.079 179.695 176.870 -0.423 0.000 1.065 51 L CA 0.555 55.153 54.840 -0.404 0.000 0.842 51 L CB -0.805 40.839 42.059 -0.691 0.000 1.033 51 L HN 0.392 nan 8.230 nan 0.000 0.474 52 G N 1.691 110.187 108.800 -0.506 0.000 2.446 52 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 52 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 52 G C -0.739 174.002 174.900 -0.265 0.000 1.168 52 G CA 0.851 45.532 45.100 -0.697 0.000 0.771 52 G HN 0.294 nan 8.290 nan 0.000 0.551 53 P HA -0.020 nan 4.420 nan 0.000 0.216 53 P C 2.215 179.458 177.300 -0.095 0.000 1.150 53 P CA 1.490 64.539 63.100 -0.086 0.000 0.837 53 P CB -0.020 31.641 31.700 -0.064 0.000 0.786 54 S N -0.791 114.829 115.700 -0.133 0.000 2.368 54 S HA -0.097 4.373 4.470 0.000 0.000 0.224 54 S C 1.843 176.370 174.600 -0.122 0.000 1.029 54 S CA 1.031 59.157 58.200 -0.123 0.000 0.988 54 S CB -1.040 62.071 63.200 -0.149 0.000 0.838 54 S HN 0.118 nan 8.310 nan 0.000 0.462 55 I N 1.793 122.273 120.570 -0.151 0.000 2.179 55 I HA -0.211 3.959 4.170 0.000 0.000 0.242 55 I C 2.735 178.751 176.117 -0.170 0.000 1.088 55 I CA 1.128 62.334 61.300 -0.157 0.000 1.357 55 I CB -0.591 37.313 38.000 -0.160 0.000 1.051 55 I HN 0.251 nan 8.210 nan 0.000 0.409 56 A N 0.313 123.073 122.820 -0.100 0.000 1.883 56 A HA -0.229 4.091 4.320 0.000 0.000 0.217 56 A C 2.509 180.077 177.584 -0.027 0.000 1.186 56 A CA 2.380 54.401 52.037 -0.026 0.000 0.624 56 A CB -0.871 18.162 19.000 0.055 0.000 0.822 56 A HN 0.391 nan 8.150 nan 0.000 0.444 57 S N 0.324 116.001 115.700 -0.040 0.000 2.370 57 S HA -0.169 4.301 4.470 0.000 0.000 0.226 57 S C 1.918 176.488 174.600 -0.050 0.000 1.033 57 S CA 1.382 59.561 58.200 -0.035 0.000 1.011 57 S CB -0.497 62.678 63.200 -0.042 0.000 0.852 57 S HN 0.674 nan 8.310 nan 0.000 0.457 58 N N 1.171 119.826 118.700 -0.074 0.000 2.188 58 N HA 0.037 4.777 4.740 0.000 0.000 0.184 58 N C 1.720 177.158 175.510 -0.121 0.000 1.018 58 N CA 0.791 53.785 53.050 -0.094 0.000 0.858 58 N CB -0.297 38.135 38.487 -0.093 0.000 0.989 58 N HN 0.343 nan 8.380 nan 0.000 0.426 59 L N 1.455 122.618 121.223 -0.100 0.000 2.046 59 L HA -0.138 4.202 4.340 0.000 0.000 0.208 59 L C 2.101 178.981 176.870 0.016 0.000 1.077 59 L CA 1.228 56.042 54.840 -0.044 0.000 0.747 59 L CB -0.342 41.725 42.059 0.013 0.000 0.896 59 L HN 0.129 nan 8.230 nan 0.000 0.432 60 E N -0.494 119.723 120.200 0.027 0.000 2.106 60 E HA -0.151 4.199 4.350 0.000 0.000 0.192 60 E C 2.323 178.921 176.600 -0.004 0.000 0.984 60 E CA 1.197 57.630 56.400 0.054 0.000 0.806 60 E CB 0.002 29.732 29.700 0.051 0.000 0.750 60 E HN 0.310 nan 8.360 nan 0.000 0.458 61 S N 0.534 116.200 115.700 -0.056 0.000 2.382 61 S HA -0.154 4.316 4.470 0.000 0.000 0.228 61 S C 2.041 176.556 174.600 -0.142 0.000 1.027 61 S CA 1.030 59.182 58.200 -0.080 0.000 0.991 61 S CB -0.095 63.055 63.200 -0.083 0.000 0.823 61 S HN 0.389 nan 8.310 nan 0.000 0.469 62 A N 0.142 122.798 122.820 -0.274 0.000 1.930 62 A HA 0.162 4.482 4.320 0.000 0.000 0.215 62 A C 1.474 178.758 177.584 -0.500 0.000 1.176 62 A CA 1.011 52.745 52.037 -0.505 0.000 0.632 62 A CB -0.367 18.107 19.000 -0.876 0.000 0.819 62 A HN 0.497 nan 8.150 nan 0.000 0.445 63 F N -0.954 118.985 119.950 -0.017 0.000 2.720 63 F HA 0.448 4.976 4.527 0.003 0.000 0.301 63 F C 1.306 177.102 175.800 -0.007 0.000 1.103 63 F CA 0.064 58.055 58.000 -0.015 0.000 1.291 63 F CB -0.089 38.901 39.000 -0.016 0.000 1.086 63 F HN 0.386 nan 8.300 nan 0.000 0.592 64 G N 0.824 109.701 108.800 0.128 0.000 2.705 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 64 G C 0.534 175.500 174.900 0.111 0.000 1.285 64 G CA -0.413 44.742 45.100 0.091 0.000 0.800 64 G HN 0.194 nan 8.290 nan 0.000 0.611 65 K N -0.093 120.358 120.400 0.085 0.000 2.113 65 K HA -0.124 4.196 4.320 0.000 0.000 0.208 65 K C 1.624 178.299 176.600 0.125 0.000 1.047 65 K CA 1.932 58.278 56.287 0.099 0.000 0.928 65 K CB -0.053 32.492 32.500 0.076 0.000 0.716 65 K HN 0.520 nan 8.250 nan 0.000 0.446 66 D N -0.814 119.647 120.400 0.102 0.000 2.349 66 D HA -0.020 4.620 4.640 0.000 0.000 0.224 66 D C 1.475 177.809 176.300 0.057 0.000 1.029 66 D CA 0.550 54.608 54.000 0.097 0.000 0.879 66 D CB 0.247 41.088 40.800 0.069 0.000 0.906 66 D HN 0.345 nan 8.370 nan 0.000 0.528 67 G N -0.114 108.730 108.800 0.074 0.000 2.939 67 G HA2 0.181 4.141 3.960 0.000 0.000 0.210 67 G HA3 0.181 4.141 3.960 0.000 0.000 0.210 67 G C 0.308 175.189 174.900 -0.031 0.000 1.160 67 G CA 0.076 45.194 45.100 0.030 0.000 0.770 67 G HN 0.185 nan 8.290 nan 0.000 0.543 68 V N -0.111 119.841 119.914 0.063 0.000 2.851 68 V HA 0.677 4.798 4.120 0.000 0.000 0.307 68 V C -1.808 174.453 176.094 0.277 0.000 1.129 68 V CA -1.306 61.047 62.300 0.089 0.000 0.932 68 V CB 1.989 33.920 31.823 0.180 0.000 1.024 68 V HN 0.131 nan 8.190 nan 0.000 0.426 69 W N 6.190 127.530 121.300 0.068 0.000 2.433 69 W HA 0.645 5.305 4.660 0.000 0.000 0.315 69 W C -0.407 176.190 176.519 0.130 0.000 1.087 69 W CA -1.294 56.097 57.345 0.077 0.000 1.205 69 W CB 1.494 30.984 29.460 0.050 0.000 1.288 69 W HN 0.282 nan 8.180 nan 0.000 0.504 70 I N 3.495 124.255 120.570 0.317 0.000 2.354 70 I HA 0.196 4.366 4.170 0.000 0.000 0.292 70 I C -0.307 175.892 176.117 0.136 0.000 0.989 70 I CA -1.079 60.386 61.300 0.277 0.000 1.188 70 I CB 1.189 39.333 38.000 0.240 0.000 1.342 70 I HN 0.317 nan 8.210 nan 0.000 0.457 71 Q N 4.320 124.169 119.800 0.082 0.000 2.275 71 Q HA 0.650 4.990 4.340 0.000 0.000 0.266 71 Q C -0.529 175.443 176.000 -0.047 0.000 1.002 71 Q CA -0.355 55.442 55.803 -0.010 0.000 0.761 71 Q CB 2.003 30.719 28.738 -0.037 0.000 1.255 71 Q HN 0.845 nan 8.270 nan 0.000 0.446 72 G N 1.393 110.193 108.800 -0.001 0.000 2.476 72 G HA2 0.490 4.450 3.960 0.000 0.000 0.286 72 G HA3 0.490 4.450 3.960 0.000 0.000 0.286 72 G C -0.896 173.996 174.900 -0.013 0.000 1.177 72 G CA -0.543 44.578 45.100 0.036 0.000 0.870 72 G HN 0.496 nan 8.290 nan 0.000 0.528 73 V N 1.719 121.632 119.914 -0.001 0.000 2.368 73 V HA 0.532 4.652 4.120 0.000 0.000 0.266 73 V C 1.052 177.221 176.094 0.126 0.000 1.045 73 V CA 0.455 62.754 62.300 -0.001 0.000 0.899 73 V CB 0.318 32.086 31.823 -0.092 0.000 1.006 73 V HN 0.964 nan 8.190 nan 0.000 0.470 74 G N 2.811 111.650 108.800 0.066 0.000 3.310 74 G HA2 0.709 4.669 3.960 0.000 0.000 0.176 74 G HA3 0.709 4.669 3.960 0.000 0.000 0.176 74 G C 0.677 175.614 174.900 0.062 0.000 1.307 74 G CA 0.249 45.385 45.100 0.061 0.000 0.935 74 G HN 1.247 nan 8.290 nan 0.000 0.628 75 G N -0.071 108.743 108.800 0.024 0.000 2.622 75 G HA2 0.043 4.004 3.960 0.000 0.000 0.307 75 G HA3 0.043 4.004 3.960 0.000 0.000 0.307 75 G C 1.575 176.495 174.900 0.033 0.000 1.226 75 G CA 2.051 47.163 45.100 0.020 0.000 0.997 75 G HN 1.787 nan 8.290 nan 0.000 0.551 76 A N -1.075 121.773 122.820 0.047 0.000 2.168 76 A HA 0.330 4.650 4.320 0.000 0.000 0.215 76 A C 1.177 178.827 177.584 0.111 0.000 1.152 76 A CA 1.715 53.785 52.037 0.055 0.000 0.716 76 A CB -0.207 18.819 19.000 0.044 0.000 0.794 76 A HN 1.486 nan 8.150 nan 0.000 0.465 77 Y N 1.973 122.257 120.300 -0.027 0.000 2.624 77 Y HA 0.253 4.804 4.550 0.001 0.000 0.354 77 Y C 1.133 177.020 175.900 -0.021 0.000 1.051 77 Y CA -1.018 57.065 58.100 -0.028 0.000 1.377 77 Y CB -0.027 38.408 38.460 -0.041 0.000 1.168 77 Y HN 0.209 nan 8.280 nan 0.000 0.525 78 R N 4.501 124.889 120.500 -0.186 0.000 2.276 78 R HA 0.244 4.584 4.340 0.000 0.000 0.196 78 R C 1.000 177.045 176.300 -0.425 0.000 0.961 78 R CA 0.554 56.507 56.100 -0.245 0.000 1.024 78 R CB 0.016 30.255 30.300 -0.102 0.000 0.940 78 R HN 0.781 nan 8.270 nan 0.000 0.480 79 A N 1.969 124.333 122.820 -0.760 0.000 2.687 79 A HA -0.174 4.147 4.320 0.000 0.000 0.299 79 A C 0.470 177.927 177.584 -0.212 0.000 1.497 79 A CA 1.127 52.785 52.037 -0.630 0.000 0.751 79 A CB -2.306 16.266 19.000 -0.714 0.000 1.048 79 A HN 0.490 nan 8.150 nan 0.000 0.464 80 T N -2.394 112.094 114.554 -0.110 0.000 2.882 80 T HA 0.649 5.000 4.350 0.000 0.000 0.287 80 T C 1.306 175.995 174.700 -0.018 0.000 0.992 80 T CA -0.290 61.778 62.100 -0.054 0.000 1.076 80 T CB 1.378 70.223 68.868 -0.038 0.000 0.961 80 T HN 0.408 nan 8.240 nan 0.000 0.490 81 L N 2.189 123.403 121.223 -0.016 0.000 2.083 81 L HA 0.043 4.383 4.340 0.000 0.000 0.209 81 L C 2.936 179.805 176.870 -0.002 0.000 1.083 81 L CA 1.640 56.477 54.840 -0.006 0.000 0.752 81 L CB -0.909 41.146 42.059 -0.006 0.000 0.899 81 L HN 1.012 nan 8.230 nan 0.000 0.433 82 G N -0.698 108.100 108.800 -0.002 0.000 2.450 82 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 82 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 82 G C 1.093 175.996 174.900 0.006 0.000 1.130 82 G CA 0.817 45.917 45.100 0.000 0.000 0.760 82 G HN 0.315 nan 8.290 nan 0.000 0.557 83 D N 0.660 121.069 120.400 0.015 0.000 2.310 83 D HA -0.056 4.584 4.640 0.000 0.000 0.212 83 D C 2.153 178.468 176.300 0.026 0.000 0.965 83 D CA 0.202 54.219 54.000 0.028 0.000 0.879 83 D CB -0.189 40.642 40.800 0.051 0.000 0.921 83 D HN 0.244 nan 8.370 nan 0.000 0.510 84 N N 0.660 119.371 118.700 0.019 0.000 2.272 84 N HA -0.126 4.614 4.740 0.000 0.000 0.185 84 N C 1.536 177.045 175.510 -0.002 0.000 1.014 84 N CA 0.855 53.910 53.050 0.008 0.000 0.870 84 N CB 0.099 38.583 38.487 -0.005 0.000 0.975 84 N HN 0.141 nan 8.380 nan 0.000 0.433 85 A N 0.807 123.626 122.820 -0.002 0.000 2.169 85 A HA 0.134 4.455 4.320 0.000 0.000 0.212 85 A C 1.112 178.694 177.584 -0.004 0.000 1.153 85 A CA -0.074 51.959 52.037 -0.006 0.000 0.756 85 A CB -0.123 18.873 19.000 -0.006 0.000 0.813 85 A HN 0.117 nan 8.150 nan 0.000 0.471 86 L N -0.351 120.873 121.223 0.002 0.000 2.467 86 L HA 0.094 4.434 4.340 0.000 0.000 0.270 86 L C -1.247 175.622 176.870 -0.001 0.000 1.205 86 L CA -1.442 53.400 54.840 0.003 0.000 0.828 86 L CB 0.214 42.278 42.059 0.009 0.000 1.101 86 L HN 0.056 nan 8.230 nan 0.000 0.479 87 P HA -0.176 nan 4.420 nan 0.000 0.217 87 P C 0.929 178.225 177.300 -0.006 0.000 1.151 87 P CA 1.573 64.670 63.100 -0.006 0.000 0.849 87 P CB 0.119 31.816 31.700 -0.004 0.000 0.787 88 R N -2.254 118.245 120.500 -0.001 0.000 2.317 88 R HA 0.277 4.617 4.340 0.000 0.000 0.208 88 R C 1.280 177.583 176.300 0.005 0.000 0.914 88 R CA 0.691 56.792 56.100 0.002 0.000 1.060 88 R CB -0.270 30.032 30.300 0.003 0.000 1.015 88 R HN 0.187 nan 8.270 nan 0.000 0.498 89 G N 0.844 109.646 108.800 0.003 0.000 2.157 89 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 89 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 89 G C 0.198 175.111 174.900 0.021 0.000 0.979 89 G CA 0.674 45.779 45.100 0.008 0.000 0.650 89 G HN 0.432 nan 8.290 nan 0.000 0.529 90 T N -1.257 113.310 114.554 0.021 0.000 2.693 90 T HA 0.635 4.985 4.350 0.000 0.000 0.304 90 T C 0.115 174.834 174.700 0.032 0.000 1.471 90 T CA 1.005 63.127 62.100 0.038 0.000 0.993 90 T CB 0.886 69.760 68.868 0.010 0.000 1.554 90 T HN 1.482 nan 8.240 nan 0.000 0.496 91 S N 0.622 116.352 115.700 0.050 0.000 2.632 91 S HA 0.421 4.891 4.470 0.000 0.000 0.271 91 S C 1.683 176.296 174.600 0.022 0.000 1.260 91 S CA 0.324 58.547 58.200 0.039 0.000 1.010 91 S CB 1.203 64.436 63.200 0.056 0.000 0.965 91 S HN 1.089 nan 8.310 nan 0.000 0.534 92 S N 1.912 117.622 115.700 0.017 0.000 2.382 92 S HA -0.104 4.366 4.470 0.000 0.000 0.228 92 S C 2.038 176.645 174.600 0.012 0.000 1.027 92 S CA 0.771 58.977 58.200 0.010 0.000 0.991 92 S CB -1.295 61.911 63.200 0.009 0.000 0.823 92 S HN 1.145 nan 8.310 nan 0.000 0.469 93 A N 2.149 124.981 122.820 0.022 0.000 1.933 93 A HA 0.270 4.590 4.320 0.000 0.000 0.218 93 A C 2.520 180.122 177.584 0.030 0.000 1.175 93 A CA 1.767 53.819 52.037 0.026 0.000 0.628 93 A CB -1.413 17.606 19.000 0.031 0.000 0.814 93 A HN 0.844 nan 8.150 nan 0.000 0.444 94 A N -0.119 122.727 122.820 0.043 0.000 1.898 94 A HA -0.031 4.289 4.320 0.000 0.000 0.216 94 A C 2.095 179.643 177.584 -0.059 0.000 1.181 94 A CA 1.406 53.460 52.037 0.028 0.000 0.620 94 A CB -0.567 18.473 19.000 0.067 0.000 0.819 94 A HN 0.487 nan 8.150 nan 0.000 0.442 95 I N -0.666 119.876 120.570 -0.045 0.000 2.226 95 I HA -0.285 3.885 4.170 0.000 0.000 0.245 95 I C 2.720 178.827 176.117 -0.017 0.000 1.100 95 I CA 1.388 62.663 61.300 -0.042 0.000 1.374 95 I CB -0.329 37.657 38.000 -0.023 0.000 1.057 95 I HN 0.281 nan 8.210 nan 0.000 0.413 96 R N 0.274 120.772 120.500 -0.004 0.000 2.120 96 R HA -0.221 4.119 4.340 0.000 0.000 0.234 96 R C 2.195 178.495 176.300 -0.000 0.000 1.123 96 R CA 1.478 57.582 56.100 0.005 0.000 0.975 96 R CB -0.311 29.994 30.300 0.009 0.000 0.866 96 R HN 0.311 nan 8.270 nan 0.000 0.446 97 E N 1.033 121.227 120.200 -0.011 0.000 2.031 97 E HA -0.174 4.176 4.350 0.000 0.000 0.193 97 E C 1.917 178.483 176.600 -0.058 0.000 0.994 97 E CA 1.331 57.718 56.400 -0.021 0.000 0.800 97 E CB -0.071 29.628 29.700 -0.000 0.000 0.752 97 E HN 0.161 nan 8.360 nan 0.000 0.447 98 M N -0.350 119.196 119.600 -0.090 0.000 2.175 98 M HA -0.101 4.379 4.480 0.000 0.000 0.264 98 M C 1.924 178.194 176.300 -0.051 0.000 1.063 98 M CA 1.132 56.340 55.300 -0.155 0.000 1.119 98 M CB -0.037 32.456 32.600 -0.178 0.000 1.377 98 M HN 0.205 nan 8.290 nan 0.000 0.415 99 L N -0.394 120.871 121.223 0.071 0.000 2.013 99 L HA -0.202 4.138 4.340 0.000 0.000 0.212 99 L C 2.538 179.476 176.870 0.113 0.000 1.073 99 L CA 1.593 56.527 54.840 0.157 0.000 0.753 99 L CB -1.334 40.775 42.059 0.083 0.000 0.890 99 L HN 0.493 nan 8.230 nan 0.000 0.432 100 G N -0.293 108.529 108.800 0.037 0.000 2.442 100 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 100 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 100 G C 1.603 176.506 174.900 0.005 0.000 1.141 100 G CA 0.664 45.776 45.100 0.021 0.000 0.763 100 G HN 0.259 nan 8.290 nan 0.000 0.554 101 L N -0.909 120.275 121.223 -0.065 0.000 2.072 101 L HA 0.068 4.408 4.340 0.000 0.000 0.205 101 L C 2.662 179.475 176.870 -0.094 0.000 1.079 101 L CA 0.554 55.318 54.840 -0.126 0.000 0.752 101 L CB -0.397 41.511 42.059 -0.251 0.000 0.906 101 L HN 0.093 nan 8.230 nan 0.000 0.436 102 F N 0.477 120.422 119.950 -0.009 0.000 2.134 102 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 102 F C 2.722 178.529 175.800 0.011 0.000 1.097 102 F CA 1.362 59.361 58.000 -0.001 0.000 1.264 102 F CB -0.689 38.299 39.000 -0.021 0.000 1.001 102 F HN 0.093 nan 8.300 nan 0.000 0.479 103 Q N -0.438 119.479 119.800 0.195 0.000 2.124 103 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 103 Q C 2.256 178.310 176.000 0.090 0.000 0.977 103 Q CA 1.598 57.471 55.803 0.116 0.000 0.850 103 Q CB -0.379 28.408 28.738 0.082 0.000 0.901 103 Q HN 0.518 nan 8.270 nan 0.000 0.429 104 Q N 0.277 120.122 119.800 0.075 0.000 2.084 104 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 104 Q C 2.028 178.088 176.000 0.100 0.000 0.978 104 Q CA 1.335 57.178 55.803 0.068 0.000 0.844 104 Q CB -0.141 28.622 28.738 0.041 0.000 0.898 104 Q HN 0.392 nan 8.270 nan 0.000 0.426 105 A N 0.998 123.889 122.820 0.117 0.000 1.902 105 A HA -0.263 4.057 4.320 0.000 0.000 0.217 105 A C 1.816 179.470 177.584 0.116 0.000 1.181 105 A CA 1.848 53.974 52.037 0.149 0.000 0.623 105 A CB -0.993 18.105 19.000 0.163 0.000 0.818 105 A HN 0.593 nan 8.150 nan 0.000 0.443 106 N N -0.798 117.968 118.700 0.109 0.000 2.166 106 N HA -0.116 4.624 4.740 0.000 0.000 0.186 106 N C 1.612 177.157 175.510 0.058 0.000 1.019 106 N CA 2.347 55.443 53.050 0.076 0.000 0.856 106 N CB -0.307 38.225 38.487 0.074 0.000 0.993 106 N HN 0.394 nan 8.380 nan 0.000 0.426 107 T N -0.421 114.171 114.554 0.064 0.000 2.809 107 T HA -0.018 4.333 4.350 0.000 0.000 0.260 107 T C 1.733 176.468 174.700 0.058 0.000 1.039 107 T CA 0.803 62.934 62.100 0.052 0.000 1.141 107 T CB -0.146 68.752 68.868 0.050 0.000 0.869 107 T HN 0.242 nan 8.240 nan 0.000 0.437 108 K N 0.014 120.464 120.400 0.083 0.000 2.103 108 K HA 0.009 4.329 4.320 0.000 0.000 0.204 108 K C -0.020 176.630 176.600 0.082 0.000 1.052 108 K CA 0.840 57.191 56.287 0.107 0.000 0.945 108 K CB 0.107 32.712 32.500 0.175 0.000 0.722 108 K HN 0.273 nan 8.250 nan 0.000 0.443 109 c N 1.764 120.397 118.600 0.054 0.000 3.445 109 c HA 0.293 4.863 4.570 0.000 0.000 0.213 109 c C -1.860 172.218 174.090 -0.020 0.000 1.319 109 c CA -1.272 55.045 56.329 -0.019 0.000 1.402 109 c CB 1.064 43.510 42.510 -0.107 0.000 1.819 109 c HN 0.342 nan 8.230 nan 0.000 0.491 110 P HA -0.134 nan 4.420 nan 0.000 0.222 110 P C 0.690 177.977 177.300 -0.021 0.000 1.147 110 P CA 1.608 64.705 63.100 -0.005 0.000 0.790 110 P CB 0.437 32.137 31.700 -0.001 0.000 0.780 111 D N -0.596 119.778 120.400 -0.043 0.000 2.350 111 D HA 0.136 4.776 4.640 0.000 0.000 0.213 111 D C 0.501 176.755 176.300 -0.076 0.000 1.031 111 D CA -0.128 53.839 54.000 -0.055 0.000 0.861 111 D CB -0.196 40.568 40.800 -0.061 0.000 0.926 111 D HN -0.006 nan 8.370 nan 0.000 0.520 112 A N -0.140 122.627 122.820 -0.087 0.000 2.425 112 A HA 0.417 4.738 4.320 0.000 0.000 0.249 112 A C 0.396 177.941 177.584 -0.066 0.000 1.084 112 A CA -0.180 51.790 52.037 -0.112 0.000 0.781 112 A CB 0.398 19.314 19.000 -0.140 0.000 1.019 112 A HN 0.200 nan 8.150 nan 0.000 0.490 113 T N 3.173 117.675 114.554 -0.087 0.000 2.869 113 T HA 0.465 4.815 4.350 0.000 0.000 0.295 113 T C 0.082 174.781 174.700 -0.002 0.000 0.987 113 T CA 0.107 62.177 62.100 -0.050 0.000 1.109 113 T CB 0.124 68.939 68.868 -0.089 0.000 0.932 113 T HN 0.415 nan 8.240 nan 0.000 0.518 114 L N 4.542 125.804 121.223 0.065 0.000 2.334 114 L HA 0.734 5.074 4.340 0.000 0.000 0.275 114 L C 0.010 176.997 176.870 0.196 0.000 1.036 114 L CA -1.045 53.887 54.840 0.154 0.000 0.807 114 L CB 1.027 43.210 42.059 0.207 0.000 1.231 114 L HN 0.596 nan 8.230 nan 0.000 0.438 115 I N -0.479 120.272 120.570 0.300 0.000 2.994 115 I HA 0.975 5.145 4.170 0.000 0.000 0.306 115 I C -0.776 175.651 176.117 0.517 0.000 1.195 115 I CA -0.779 60.755 61.300 0.390 0.000 1.001 115 I CB 2.224 40.452 38.000 0.379 0.000 1.244 115 I HN 0.628 nan 8.210 nan 0.000 0.437 116 A N 2.018 125.135 122.820 0.496 0.000 2.569 116 A HA 1.047 5.367 4.320 0.000 0.000 0.290 116 A C -0.591 177.248 177.584 0.425 0.000 1.136 116 A CA -0.289 51.951 52.037 0.339 0.000 0.710 116 A CB 1.739 20.938 19.000 0.332 0.000 1.303 116 A HN 1.408 nan 8.150 nan 0.000 0.413 117 G N -1.686 107.260 108.800 0.243 0.000 2.576 117 G HA2 0.796 4.756 3.960 0.000 0.000 0.290 117 G HA3 0.796 4.756 3.960 0.000 0.000 0.290 117 G C -0.584 174.331 174.900 0.025 0.000 1.442 117 G CA 0.242 45.568 45.100 0.377 0.000 0.792 117 G HN 2.003 nan 8.290 nan 0.000 0.491 118 G N -1.650 107.195 108.800 0.075 0.000 2.632 118 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 118 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 118 G C -2.382 172.667 174.900 0.247 0.000 1.465 118 G CA -0.580 44.398 45.100 -0.203 0.000 0.824 118 G HN 1.355 nan 8.290 nan 0.000 0.509 119 Y N 1.637 121.964 120.300 0.045 0.000 2.350 119 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 119 Y C 0.830 176.820 175.900 0.150 0.000 0.961 119 Y CA 0.193 58.398 58.100 0.175 0.000 1.100 119 Y CB 1.701 40.253 38.460 0.153 0.000 1.179 119 Y HN 1.565 nan 8.280 nan 0.000 0.454 120 S N 2.861 118.513 115.700 -0.081 0.000 4.116 120 S HA -0.431 4.040 4.470 0.000 0.000 0.623 120 S C 1.655 176.255 174.600 0.001 0.000 1.933 120 S CA 2.098 60.229 58.200 -0.115 0.000 4.224 120 S CB -1.583 61.337 63.200 -0.467 0.000 0.208 120 S HN 1.015 nan 8.310 nan 0.000 0.527 121 Q N 0.943 120.735 119.800 -0.013 0.000 2.135 121 Q HA -0.082 4.259 4.340 0.000 0.000 0.204 121 Q C 2.141 178.162 176.000 0.035 0.000 0.981 121 Q CA 2.142 57.978 55.803 0.055 0.000 0.856 121 Q CB -1.082 27.728 28.738 0.121 0.000 0.902 121 Q HN 0.796 nan 8.270 nan 0.000 0.425 122 G N -0.163 108.653 108.800 0.028 0.000 2.443 122 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 122 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 122 G C 1.367 176.200 174.900 -0.112 0.000 1.131 122 G CA 0.698 45.736 45.100 -0.103 0.000 0.775 122 G HN 0.483 nan 8.290 nan 0.000 0.547 123 A N 1.222 124.045 122.820 0.005 0.000 1.898 123 A HA 0.352 4.672 4.320 0.000 0.000 0.216 123 A C 2.809 180.436 177.584 0.071 0.000 1.181 123 A CA 1.983 54.034 52.037 0.024 0.000 0.620 123 A CB -0.759 18.322 19.000 0.134 0.000 0.819 123 A HN 0.688 nan 8.150 nan 0.000 0.442 124 A N -0.416 122.493 122.820 0.147 0.000 1.908 124 A HA -0.062 4.259 4.320 0.000 0.000 0.218 124 A C 2.130 179.727 177.584 0.022 0.000 1.181 124 A CA 1.802 53.923 52.037 0.141 0.000 0.627 124 A CB -0.605 18.445 19.000 0.084 0.000 0.818 124 A HN 0.682 nan 8.150 nan 0.000 0.445 125 L N -0.247 120.931 121.223 -0.076 0.000 2.027 125 L HA -0.025 4.315 4.340 0.000 0.000 0.206 125 L C 2.671 179.464 176.870 -0.128 0.000 1.074 125 L CA 2.234 56.972 54.840 -0.170 0.000 0.745 125 L CB -0.972 40.840 42.059 -0.411 0.000 0.898 125 L HN 0.335 nan 8.230 nan 0.000 0.433 126 A N -0.359 122.384 122.820 -0.129 0.000 1.908 126 A HA -0.153 4.167 4.320 0.000 0.000 0.218 126 A C 2.455 179.993 177.584 -0.076 0.000 1.181 126 A CA 2.108 54.097 52.037 -0.079 0.000 0.627 126 A CB -1.259 17.681 19.000 -0.100 0.000 0.818 126 A HN 0.600 nan 8.150 nan 0.000 0.445 127 A N -0.342 122.435 122.820 -0.072 0.000 1.902 127 A HA 0.188 4.508 4.320 0.000 0.000 0.217 127 A C 2.506 180.076 177.584 -0.022 0.000 1.181 127 A CA 2.087 54.097 52.037 -0.045 0.000 0.623 127 A CB -0.976 18.078 19.000 0.089 0.000 0.818 127 A HN 1.048 nan 8.150 nan 0.000 0.443 128 A N 0.313 123.129 122.820 -0.005 0.000 1.898 128 A HA -0.066 4.254 4.320 0.000 0.000 0.216 128 A C 2.534 180.105 177.584 -0.021 0.000 1.181 128 A CA 2.300 54.333 52.037 -0.007 0.000 0.620 128 A CB -0.977 18.018 19.000 -0.008 0.000 0.819 128 A HN 0.940 nan 8.150 nan 0.000 0.442 129 S N 0.175 115.866 115.700 -0.015 0.000 2.368 129 S HA -0.112 4.358 4.470 0.000 0.000 0.224 129 S C 1.884 176.454 174.600 -0.050 0.000 1.029 129 S CA 1.406 59.619 58.200 0.022 0.000 0.988 129 S CB -0.776 62.498 63.200 0.123 0.000 0.838 129 S HN 0.450 nan 8.310 nan 0.000 0.462 130 I N 2.252 122.738 120.570 -0.140 0.000 2.226 130 I HA -0.182 3.988 4.170 0.000 0.000 0.245 130 I C 2.954 178.954 176.117 -0.195 0.000 1.100 130 I CA 1.833 62.936 61.300 -0.327 0.000 1.374 130 I CB -0.441 37.258 38.000 -0.502 0.000 1.057 130 I HN 0.475 nan 8.210 nan 0.000 0.413 131 E N 1.052 121.189 120.200 -0.105 0.000 2.097 131 E HA -0.287 4.063 4.350 0.000 0.000 0.196 131 E C 1.180 177.758 176.600 -0.037 0.000 1.000 131 E CA 1.796 58.171 56.400 -0.041 0.000 0.804 131 E CB 0.063 29.757 29.700 -0.010 0.000 0.740 131 E HN 0.420 nan 8.360 nan 0.000 0.454 132 D N -0.030 120.346 120.400 -0.040 0.000 2.349 132 D HA 0.098 4.738 4.640 0.000 0.000 0.215 132 D C 0.294 176.576 176.300 -0.029 0.000 1.016 132 D CA 0.112 54.097 54.000 -0.023 0.000 0.870 132 D CB 0.108 40.902 40.800 -0.010 0.000 0.917 132 D HN 0.179 nan 8.370 nan 0.000 0.524 133 L N 1.012 122.197 121.223 -0.063 0.000 2.473 133 L HA 0.038 4.379 4.340 0.000 0.000 0.268 133 L C 0.627 177.471 176.870 -0.044 0.000 1.215 133 L CA -0.213 54.585 54.840 -0.069 0.000 0.823 133 L CB 0.480 42.440 42.059 -0.165 0.000 1.099 133 L HN -0.182 nan 8.230 nan 0.000 0.483 134 D N 0.031 120.415 120.400 -0.028 0.000 2.399 134 D HA -0.003 4.638 4.640 0.000 0.000 0.241 134 D C 1.133 177.419 176.300 -0.023 0.000 1.133 134 D CA 0.209 54.198 54.000 -0.017 0.000 0.890 134 D CB 1.333 42.129 40.800 -0.006 0.000 1.201 134 D HN 0.571 nan 8.370 nan 0.000 0.432 135 S N 1.479 117.171 115.700 -0.012 0.000 2.400 135 S HA -0.231 4.239 4.470 0.000 0.000 0.232 135 S C 1.885 176.480 174.600 -0.008 0.000 1.025 135 S CA 0.994 59.190 58.200 -0.007 0.000 0.993 135 S CB -0.263 62.936 63.200 -0.001 0.000 0.808 135 S HN 0.501 nan 8.310 nan 0.000 0.478 136 A N 1.849 124.665 122.820 -0.007 0.000 1.933 136 A HA 0.078 4.398 4.320 0.000 0.000 0.218 136 A C 2.214 179.795 177.584 -0.006 0.000 1.175 136 A CA 1.534 53.568 52.037 -0.004 0.000 0.628 136 A CB -0.691 18.309 19.000 -0.000 0.000 0.814 136 A HN 0.634 nan 8.150 nan 0.000 0.444 137 I N -1.687 118.874 120.570 -0.015 0.000 2.400 137 I HA -0.099 4.071 4.170 0.000 0.000 0.248 137 I C 2.602 178.679 176.117 -0.067 0.000 1.109 137 I CA 1.124 62.409 61.300 -0.025 0.000 1.425 137 I CB -0.346 37.643 38.000 -0.019 0.000 1.094 137 I HN 0.320 nan 8.210 nan 0.000 0.425 138 R N 1.315 121.762 120.500 -0.089 0.000 2.105 138 R HA -0.262 4.078 4.340 0.000 0.000 0.239 138 R C 1.841 178.161 176.300 0.033 0.000 1.135 138 R CA 2.249 58.297 56.100 -0.087 0.000 0.967 138 R CB -0.296 29.976 30.300 -0.046 0.000 0.861 138 R HN 0.266 nan 8.270 nan 0.000 0.442 139 D N 0.093 120.507 120.400 0.023 0.000 2.263 139 D HA -0.124 4.517 4.640 0.000 0.000 0.208 139 D C 1.193 177.510 176.300 0.028 0.000 0.971 139 D CA 1.151 55.167 54.000 0.027 0.000 0.867 139 D CB 0.191 40.993 40.800 0.004 0.000 0.929 139 D HN 0.248 nan 8.370 nan 0.000 0.492 140 K N -0.439 119.974 120.400 0.022 0.000 2.432 140 K HA 0.093 4.414 4.320 0.000 0.000 0.196 140 K C 0.221 176.854 176.600 0.055 0.000 1.038 140 K CA 0.188 56.490 56.287 0.027 0.000 0.986 140 K CB 0.371 32.885 32.500 0.024 0.000 0.782 140 K HN 0.273 nan 8.250 nan 0.000 0.485 141 I N 1.575 122.192 120.570 0.079 0.000 2.311 141 I HA 0.019 4.189 4.170 0.000 0.000 0.297 141 I C 1.246 177.483 176.117 0.199 0.000 1.131 141 I CA -0.408 60.972 61.300 0.134 0.000 1.289 141 I CB 1.132 39.163 38.000 0.052 0.000 1.446 141 I HN 0.066 nan 8.210 nan 0.000 0.524 142 A N 5.202 128.099 122.820 0.129 0.000 1.969 142 A HA 0.239 4.559 4.320 0.000 0.000 0.218 142 A C 1.190 178.826 177.584 0.086 0.000 1.169 142 A CA 1.258 53.336 52.037 0.067 0.000 0.635 142 A CB -0.162 18.846 19.000 0.013 0.000 0.810 142 A HN 0.763 nan 8.150 nan 0.000 0.445 143 G N -2.982 105.935 108.800 0.196 0.000 2.703 143 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 143 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 143 G C -1.238 173.910 174.900 0.414 0.000 1.451 143 G CA -0.075 45.199 45.100 0.291 0.000 0.869 143 G HN 0.087 nan 8.290 nan 0.000 0.516 144 T N 0.297 115.154 114.554 0.506 0.000 2.921 144 T HA 0.619 4.969 4.350 0.000 0.000 0.297 144 T C -0.178 174.682 174.700 0.267 0.000 1.013 144 T CA -0.493 61.809 62.100 0.336 0.000 0.990 144 T CB 1.570 70.518 68.868 0.132 0.000 1.023 144 T HN 1.363 nan 8.240 nan 0.000 0.447 145 V N 2.024 122.074 119.914 0.228 0.000 2.513 145 V HA 0.818 4.938 4.120 0.000 0.000 0.299 145 V C -0.899 175.130 176.094 -0.109 0.000 1.035 145 V CA -0.948 61.372 62.300 0.033 0.000 0.889 145 V CB 1.218 33.100 31.823 0.098 0.000 0.988 145 V HN 0.780 nan 8.190 nan 0.000 0.440 146 L N 4.946 125.995 121.223 -0.290 0.000 2.381 146 L HA 0.659 4.999 4.340 0.000 0.000 0.274 146 L C -1.125 175.576 176.870 -0.281 0.000 0.988 146 L CA -0.197 54.488 54.840 -0.258 0.000 0.824 146 L CB 1.931 43.712 42.059 -0.463 0.000 1.263 146 L HN 0.606 nan 8.230 nan 0.000 0.410 147 F N 0.235 120.213 119.950 0.047 0.000 2.469 147 F HA 0.559 5.086 4.527 0.000 0.000 0.332 147 F C 1.148 176.871 175.800 -0.128 0.000 1.103 147 F CA -0.775 57.096 58.000 -0.215 0.000 0.979 147 F CB 1.954 40.737 39.000 -0.361 0.000 1.137 147 F HN 0.668 nan 8.300 nan 0.000 0.463 148 G N 1.852 110.568 108.800 -0.141 0.000 2.371 148 G HA2 -0.347 3.613 3.960 0.000 0.000 0.299 148 G HA3 -0.347 3.613 3.960 0.000 0.000 0.299 148 G C -0.558 174.579 174.900 0.396 0.000 1.014 148 G CA -0.372 44.941 45.100 0.355 0.000 1.097 148 G HN 0.685 nan 8.290 nan 0.000 0.512 149 Y N 1.939 122.321 120.300 0.137 0.000 2.697 149 Y HA 0.310 4.860 4.550 0.001 0.000 0.349 149 Y C 1.986 177.930 175.900 0.075 0.000 1.120 149 Y CA -0.045 58.104 58.100 0.082 0.000 1.468 149 Y CB 0.132 38.613 38.460 0.035 0.000 1.182 149 Y HN 0.419 nan 8.280 nan 0.000 0.525 150 T N 1.045 115.672 114.554 0.123 0.000 3.051 150 T HA -0.050 4.300 4.350 0.000 0.000 0.269 150 T C 0.953 175.526 174.700 -0.212 0.000 1.127 150 T CA 0.891 62.969 62.100 -0.036 0.000 1.107 150 T CB 0.027 68.895 68.868 -0.000 0.000 0.898 150 T HN 0.366 nan 8.240 nan 0.000 0.517 151 K N 1.057 121.138 120.400 -0.531 0.000 2.514 151 K HA 0.331 4.651 4.320 0.000 0.000 0.207 151 K C 1.201 177.230 176.600 -0.952 0.000 1.035 151 K CA -0.147 55.760 56.287 -0.633 0.000 1.113 151 K CB 0.074 32.334 32.500 -0.401 0.000 0.846 151 K HN 0.333 nan 8.250 nan 0.000 0.491 152 N N 1.353 119.514 118.700 -0.899 0.000 2.043 152 N HA -0.180 4.561 4.740 0.000 0.000 0.193 152 N C 1.581 176.960 175.510 -0.218 0.000 1.037 152 N CA 1.142 53.895 53.050 -0.496 0.000 0.851 152 N CB 0.012 38.431 38.487 -0.115 0.000 1.027 152 N HN 0.119 nan 8.380 nan 0.000 0.422 153 L N 0.764 121.890 121.223 -0.162 0.000 2.027 153 L HA -0.061 4.280 4.340 0.000 0.000 0.206 153 L C 1.970 178.786 176.870 -0.090 0.000 1.074 153 L CA 1.708 56.495 54.840 -0.089 0.000 0.745 153 L CB -1.008 41.013 42.059 -0.063 0.000 0.898 153 L HN 0.214 nan 8.230 nan 0.000 0.433 154 Q N -0.230 119.497 119.800 -0.122 0.000 2.135 154 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 154 Q C 1.367 177.324 176.000 -0.071 0.000 0.981 154 Q CA 1.702 57.450 55.803 -0.091 0.000 0.856 154 Q CB -0.277 28.401 28.738 -0.100 0.000 0.902 154 Q HN 0.461 nan 8.270 nan 0.000 0.425 155 N N -0.160 118.481 118.700 -0.097 0.000 2.235 155 N HA 0.144 4.884 4.740 0.000 0.000 0.209 155 N C -0.811 174.709 175.510 0.016 0.000 1.122 155 N CA 0.006 53.043 53.050 -0.022 0.000 0.845 155 N CB 0.568 39.070 38.487 0.026 0.000 1.004 155 N HN 0.133 nan 8.380 nan 0.000 0.499 156 R N -0.298 120.196 120.500 -0.010 0.000 3.516 156 R HA -0.206 4.134 4.340 0.000 0.000 0.271 156 R C 0.781 177.105 176.300 0.039 0.000 1.098 156 R CA 0.467 56.572 56.100 0.008 0.000 0.732 156 R CB -2.318 27.988 30.300 0.010 0.000 1.152 156 R HN 0.331 nan 8.270 nan 0.000 0.455 157 G N -0.415 108.427 108.800 0.070 0.000 2.155 157 G HA2 -0.386 3.575 3.960 0.000 0.000 0.257 157 G HA3 -0.386 3.575 3.960 0.000 0.000 0.257 157 G C 0.188 175.185 174.900 0.162 0.000 0.983 157 G CA 0.875 46.054 45.100 0.131 0.000 0.676 157 G HN 0.478 nan 8.290 nan 0.000 0.528 158 R N -1.169 119.443 120.500 0.188 0.000 2.902 158 R HA 0.774 5.114 4.340 0.000 0.000 0.258 158 R C -0.034 176.398 176.300 0.220 0.000 1.071 158 R CA -1.044 55.148 56.100 0.154 0.000 1.024 158 R CB 1.292 31.651 30.300 0.098 0.000 1.184 158 R HN 0.164 nan 8.270 nan 0.000 0.492 159 I N 2.750 123.421 120.570 0.169 0.000 2.312 159 I HA 0.273 4.443 4.170 0.000 0.000 0.290 159 I C -2.140 174.063 176.117 0.144 0.000 1.008 159 I CA -2.425 58.966 61.300 0.152 0.000 1.226 159 I CB 1.745 39.800 38.000 0.091 0.000 1.371 159 I HN 0.194 nan 8.210 nan 0.000 0.468 160 P HA -0.000 nan 4.420 nan 0.000 0.264 160 P C 0.153 177.501 177.300 0.081 0.000 1.183 160 P CA 0.525 63.672 63.100 0.078 0.000 0.763 160 P CB 0.302 32.035 31.700 0.055 0.000 0.807 161 N N 0.174 118.920 118.700 0.076 0.000 2.925 161 N HA -0.234 4.506 4.740 0.000 0.000 0.244 161 N C -1.071 174.522 175.510 0.140 0.000 1.000 161 N CA 0.964 54.059 53.050 0.074 0.000 0.895 161 N CB -1.789 36.726 38.487 0.046 0.000 1.119 161 N HN 0.491 nan 8.380 nan 0.000 0.569 162 Y N -0.108 120.182 120.300 -0.017 0.000 2.457 162 Y HA 0.579 5.129 4.550 -0.001 0.000 0.343 162 Y C -2.461 173.435 175.900 -0.007 0.000 0.994 162 Y CA -2.103 55.984 58.100 -0.021 0.000 1.031 162 Y CB 1.727 40.168 38.460 -0.032 0.000 1.246 162 Y HN -0.117 nan 8.280 nan 0.000 0.449 163 P HA 0.190 nan 4.420 nan 0.000 0.268 163 P C -0.100 177.065 177.300 -0.226 0.000 1.204 163 P CA 0.499 63.422 63.100 -0.294 0.000 0.768 163 P CB 1.166 32.667 31.700 -0.332 0.000 0.842 164 A N 3.833 126.599 122.820 -0.090 0.000 1.940 164 A HA -0.232 4.088 4.320 0.000 0.000 0.219 164 A C 1.637 179.203 177.584 -0.029 0.000 1.176 164 A CA 2.137 54.151 52.037 -0.039 0.000 0.631 164 A CB -1.259 17.728 19.000 -0.022 0.000 0.814 164 A HN 0.646 nan 8.150 nan 0.000 0.446 165 D N -0.793 119.582 120.400 -0.041 0.000 2.378 165 D HA -0.122 4.519 4.640 0.000 0.000 0.222 165 D C 1.530 177.887 176.300 0.095 0.000 0.980 165 D CA 0.776 54.787 54.000 0.020 0.000 0.907 165 D CB -0.417 40.380 40.800 -0.005 0.000 0.899 165 D HN 0.526 nan 8.370 nan 0.000 0.527 166 R N -0.748 119.754 120.500 0.004 0.000 2.362 166 R HA 0.194 4.534 4.340 0.000 0.000 0.227 166 R C -0.072 176.466 176.300 0.398 0.000 0.905 166 R CA 0.104 56.264 56.100 0.100 0.000 1.067 166 R CB 0.585 30.714 30.300 -0.286 0.000 1.078 166 R HN 0.040 nan 8.270 nan 0.000 0.516 167 T N 1.012 115.715 114.554 0.247 0.000 2.779 167 T HA 0.300 4.651 4.350 0.000 0.000 0.280 167 T C -0.683 173.871 174.700 -0.244 0.000 0.987 167 T CA -0.516 61.656 62.100 0.120 0.000 0.966 167 T CB 2.281 71.203 68.868 0.090 0.000 0.933 167 T HN -0.071 nan 8.240 nan 0.000 0.442 168 K N 2.912 123.004 120.400 -0.514 0.000 2.502 168 K HA 0.594 4.914 4.320 0.000 0.000 0.254 168 K C -1.356 174.845 176.600 -0.665 0.000 0.947 168 K CA -0.605 55.174 56.287 -0.847 0.000 0.834 168 K CB 1.171 32.749 32.500 -1.535 0.000 1.112 168 K HN 0.364 nan 8.250 nan 0.000 0.427 169 V N 5.265 124.818 119.914 -0.601 0.000 2.427 169 V HA 0.431 4.551 4.120 0.000 0.000 0.286 169 V C -0.756 174.976 176.094 -0.603 0.000 1.034 169 V CA -0.594 61.447 62.300 -0.431 0.000 0.893 169 V CB 0.864 32.598 31.823 -0.149 0.000 0.982 169 V HN 0.590 nan 8.190 nan 0.000 0.452 170 F N 3.284 123.100 119.950 -0.225 0.000 2.332 170 F HA 0.472 4.999 4.527 -0.000 0.000 0.368 170 F C 0.228 176.061 175.800 0.056 0.000 1.110 170 F CA -0.351 57.607 58.000 -0.071 0.000 1.087 170 F CB 1.168 40.103 39.000 -0.108 0.000 1.235 170 F HN 0.350 nan 8.300 nan 0.000 0.470 171 c N 4.193 122.975 118.600 0.303 0.000 2.455 171 c HA 0.337 4.907 4.570 0.000 0.000 0.321 171 c C 0.157 174.462 174.090 0.358 0.000 1.102 171 c CA -1.350 55.199 56.329 0.366 0.000 1.413 171 c CB 0.240 42.881 42.510 0.220 0.000 1.952 171 c HN 0.738 nan 8.230 nan 0.000 0.428 172 K N 1.721 122.393 120.400 0.453 0.000 2.258 172 K HA 0.276 4.596 4.320 0.000 0.000 0.264 172 K C 0.470 177.167 176.600 0.161 0.000 1.007 172 K CA 0.079 56.506 56.287 0.233 0.000 0.941 172 K CB 0.631 33.178 32.500 0.079 0.000 0.966 172 K HN 0.587 nan 8.250 nan 0.000 0.480 173 T N 1.276 115.894 114.554 0.106 0.000 2.908 173 T HA 0.089 4.440 4.350 0.000 0.000 0.301 173 T C 1.209 175.952 174.700 0.071 0.000 1.019 173 T CA 1.093 63.239 62.100 0.078 0.000 1.152 173 T CB 0.342 69.244 68.868 0.055 0.000 0.966 173 T HN 0.881 nan 8.240 nan 0.000 0.540 174 G N 2.923 111.764 108.800 0.070 0.000 2.179 174 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 174 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 174 G C 0.014 174.966 174.900 0.087 0.000 0.977 174 G CA 0.029 45.167 45.100 0.062 0.000 0.641 174 G HN 0.821 nan 8.290 nan 0.000 0.533 175 D N 0.955 121.434 120.400 0.131 0.000 2.402 175 D HA 0.390 5.030 4.640 0.000 0.000 0.235 175 D C 1.906 178.289 176.300 0.138 0.000 1.226 175 D CA -0.448 53.668 54.000 0.194 0.000 0.918 175 D CB 0.010 41.024 40.800 0.357 0.000 1.043 175 D HN 0.260 nan 8.370 nan 0.000 0.506 176 L N 3.301 124.570 121.223 0.077 0.000 2.362 176 L HA -0.127 4.213 4.340 0.000 0.000 0.219 176 L C 2.353 179.228 176.870 0.009 0.000 1.134 176 L CA 0.475 55.334 54.840 0.032 0.000 0.807 176 L CB -0.389 41.675 42.059 0.009 0.000 0.927 176 L HN 0.393 nan 8.230 nan 0.000 0.447 177 V N -4.595 115.317 119.914 -0.003 0.000 2.970 177 V HA -0.140 3.980 4.120 0.000 0.000 0.260 177 V C 1.907 178.009 176.094 0.013 0.000 1.100 177 V CA 1.095 63.374 62.300 -0.034 0.000 1.122 177 V CB -0.696 31.056 31.823 -0.119 0.000 0.721 177 V HN 0.477 nan 8.190 nan 0.000 0.483 178 c N 1.743 120.386 118.600 0.072 0.000 2.618 178 c HA 0.175 4.745 4.570 0.000 0.000 0.264 178 c C 2.063 176.163 174.090 0.016 0.000 1.334 178 c CA 0.933 57.301 56.329 0.065 0.000 1.731 178 c CB -1.438 41.160 42.510 0.147 0.000 1.852 178 c HN 0.812 nan 8.230 nan 0.000 0.566 179 T N -3.455 111.105 114.554 0.010 0.000 3.296 179 T HA 0.473 4.823 4.350 0.000 0.000 0.285 179 T C 1.085 175.774 174.700 -0.018 0.000 1.014 179 T CA 0.747 62.846 62.100 -0.001 0.000 0.920 179 T CB 0.163 69.040 68.868 0.015 0.000 1.143 179 T HN 0.640 nan 8.240 nan 0.000 0.522 180 G N 1.235 110.013 108.800 -0.036 0.000 2.176 180 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 180 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 180 G C 0.224 175.101 174.900 -0.038 0.000 0.986 180 G CA 0.166 45.240 45.100 -0.044 0.000 0.643 180 G HN 1.344 nan 8.290 nan 0.000 0.522 181 S N -1.077 114.602 115.700 -0.035 0.000 2.786 181 S HA 0.832 5.302 4.470 0.000 0.000 0.307 181 S C 0.600 175.170 174.600 -0.050 0.000 1.121 181 S CA -0.563 57.616 58.200 -0.036 0.000 0.975 181 S CB 1.843 65.027 63.200 -0.026 0.000 1.220 181 S HN 0.522 nan 8.310 nan 0.000 0.550 182 L N 0.305 121.497 121.223 -0.052 0.000 3.168 182 L HA 0.459 4.799 4.340 0.000 0.000 0.277 182 L C -0.696 176.126 176.870 -0.081 0.000 1.245 182 L CA -0.142 54.655 54.840 -0.072 0.000 1.035 182 L CB -0.004 42.023 42.059 -0.055 0.000 1.399 182 L HN 0.552 nan 8.230 nan 0.000 0.580 183 I N 0.638 121.169 120.570 -0.065 0.000 2.452 183 I HA 0.037 4.208 4.170 0.000 0.000 0.287 183 I C 0.105 176.174 176.117 -0.080 0.000 1.079 183 I CA -0.130 61.138 61.300 -0.052 0.000 1.387 183 I CB 1.137 39.121 38.000 -0.026 0.000 1.404 183 I HN -0.205 nan 8.210 nan 0.000 0.522 184 V N 7.208 127.079 119.914 -0.071 0.000 2.385 184 V HA 0.540 4.660 4.120 0.000 0.000 0.269 184 V C 0.585 176.695 176.094 0.026 0.000 1.043 184 V CA -0.162 62.103 62.300 -0.058 0.000 0.906 184 V CB 0.763 32.577 31.823 -0.015 0.000 0.995 184 V HN 0.885 nan 8.190 nan 0.000 0.467 185 A N 4.235 127.093 122.820 0.064 0.000 2.344 185 A HA 0.883 5.204 4.320 0.000 0.000 0.307 185 A C 1.282 178.931 177.584 0.107 0.000 1.151 185 A CA 0.038 52.118 52.037 0.073 0.000 0.842 185 A CB 1.232 20.265 19.000 0.055 0.000 1.350 185 A HN 1.001 nan 8.150 nan 0.000 0.459 186 A N 0.053 122.914 122.820 0.069 0.000 1.917 186 A HA -0.041 4.279 4.320 0.000 0.000 0.219 186 A C -0.412 177.195 177.584 0.037 0.000 1.182 186 A CA 2.430 54.498 52.037 0.052 0.000 0.633 186 A CB -1.876 17.139 19.000 0.025 0.000 0.819 186 A HN 0.572 nan 8.150 nan 0.000 0.448 187 P HA -0.154 nan 4.420 nan 0.000 0.219 187 P C 1.149 178.403 177.300 -0.076 0.000 1.146 187 P CA 1.548 64.627 63.100 -0.035 0.000 0.808 187 P CB -0.178 31.532 31.700 0.016 0.000 0.779 188 H N -0.568 118.521 119.070 0.032 0.000 2.521 188 H HA 0.029 4.585 4.556 0.000 0.000 0.286 188 H C 1.305 176.780 175.328 0.246 0.000 1.034 188 H CA 1.074 57.260 56.048 0.231 0.000 1.278 188 H CB -0.636 29.283 29.762 0.261 0.000 1.386 188 H HN 0.067 nan 8.280 nan 0.000 0.567 189 L N -0.766 120.495 121.223 0.063 0.000 2.667 189 L HA 0.335 4.675 4.340 0.000 0.000 0.232 189 L C 1.330 178.127 176.870 -0.122 0.000 1.138 189 L CA 0.412 55.263 54.840 0.019 0.000 0.921 189 L CB 0.409 42.509 42.059 0.068 0.000 1.180 189 L HN 0.226 nan 8.230 nan 0.000 0.487 190 A N -1.588 121.061 122.820 -0.286 0.000 2.574 190 A HA 0.220 4.541 4.320 0.000 0.000 0.283 190 A C 0.685 178.051 177.584 -0.363 0.000 1.270 190 A CA -0.234 51.630 52.037 -0.290 0.000 0.945 190 A CB -0.263 18.594 19.000 -0.239 0.000 1.127 190 A HN 0.296 nan 8.150 nan 0.000 0.522 191 Y N -0.531 119.683 120.300 -0.143 0.000 2.529 191 Y HA 0.130 4.680 4.550 0.001 0.000 0.290 191 Y C 2.265 178.006 175.900 -0.266 0.000 1.177 191 Y CA 0.109 58.108 58.100 -0.169 0.000 1.305 191 Y CB -0.446 37.882 38.460 -0.221 0.000 1.047 191 Y HN 0.384 nan 8.280 nan 0.000 0.522 192 G N 1.583 110.294 108.800 -0.148 0.000 2.491 192 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 192 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 192 G C -0.475 174.353 174.900 -0.120 0.000 1.180 192 G CA 0.891 45.892 45.100 -0.164 0.000 0.774 192 G HN 0.283 nan 8.290 nan 0.000 0.562 193 P HA -0.029 nan 4.420 nan 0.000 0.216 193 P C 1.213 178.487 177.300 -0.044 0.000 1.150 193 P CA 1.355 64.426 63.100 -0.048 0.000 0.837 193 P CB 0.024 31.709 31.700 -0.025 0.000 0.786 194 D N -0.621 119.760 120.400 -0.031 0.000 2.123 194 D HA -0.126 4.514 4.640 0.000 0.000 0.196 194 D C 1.965 178.187 176.300 -0.130 0.000 0.992 194 D CA 1.596 55.529 54.000 -0.112 0.000 0.833 194 D CB -0.752 39.974 40.800 -0.124 0.000 0.954 194 D HN 0.071 nan 8.370 nan 0.000 0.455 195 A N 0.463 123.210 122.820 -0.122 0.000 2.067 195 A HA -0.101 4.219 4.320 0.000 0.000 0.219 195 A C 2.032 179.549 177.584 -0.111 0.000 1.158 195 A CA 0.848 52.788 52.037 -0.162 0.000 0.661 195 A CB -0.204 18.535 19.000 -0.435 0.000 0.801 195 A HN 0.124 nan 8.150 nan 0.000 0.452 196 R N -1.317 119.123 120.500 -0.099 0.000 2.280 196 R HA 0.148 4.488 4.340 0.000 0.000 0.195 196 R C 1.546 177.817 176.300 -0.048 0.000 0.935 196 R CA 0.561 56.616 56.100 -0.075 0.000 1.033 196 R CB 0.239 30.497 30.300 -0.070 0.000 0.964 196 R HN 0.487 nan 8.270 nan 0.000 0.489 197 G N 1.096 109.874 108.800 -0.037 0.000 2.543 197 G HA2 0.044 4.004 3.960 0.000 0.000 0.202 197 G HA3 0.044 4.004 3.960 0.000 0.000 0.202 197 G C -1.639 173.279 174.900 0.029 0.000 1.897 197 G CA -0.210 44.887 45.100 -0.005 0.000 0.726 197 G HN -0.066 nan 8.290 nan 0.000 0.804 198 P HA 0.039 nan 4.420 nan 0.000 0.221 198 P C 1.804 179.251 177.300 0.246 0.000 1.150 198 P CA 1.886 65.094 63.100 0.180 0.000 0.800 198 P CB 0.083 31.963 31.700 0.301 0.000 0.787 199 A N 1.644 124.483 122.820 0.032 0.000 1.841 199 A HA -0.059 4.261 4.320 0.000 0.000 0.214 199 A C 0.083 177.782 177.584 0.191 0.000 1.195 199 A CA 1.913 54.006 52.037 0.093 0.000 0.611 199 A CB -2.129 16.797 19.000 -0.123 0.000 0.835 199 A HN 0.208 nan 8.150 nan 0.000 0.443 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.166 178.500 177.300 0.057 0.000 1.150 200 P CA 1.685 64.799 63.100 0.023 0.000 0.837 200 P CB -0.037 31.630 31.700 -0.055 0.000 0.786 201 E N -0.343 119.906 120.200 0.081 0.000 2.085 201 E HA -0.198 4.152 4.350 0.000 0.000 0.194 201 E C 1.853 178.534 176.600 0.136 0.000 0.994 201 E CA 1.012 57.458 56.400 0.076 0.000 0.801 201 E CB -1.279 28.468 29.700 0.078 0.000 0.743 201 E HN 0.143 nan 8.360 nan 0.000 0.453 202 F N 0.529 120.528 119.950 0.081 0.000 2.095 202 F HA -0.165 4.363 4.527 0.001 0.000 0.298 202 F C 1.862 177.714 175.800 0.086 0.000 1.104 202 F CA 1.576 59.630 58.000 0.089 0.000 1.232 202 F CB -0.300 38.776 39.000 0.128 0.000 0.987 202 F HN 0.041 nan 8.300 nan 0.000 0.475 203 L N -0.139 121.168 121.223 0.141 0.000 2.046 203 L HA -0.242 4.098 4.340 0.000 0.000 0.208 203 L C 2.511 179.400 176.870 0.031 0.000 1.077 203 L CA 1.534 56.404 54.840 0.050 0.000 0.747 203 L CB -0.771 41.357 42.059 0.115 0.000 0.896 203 L HN 0.199 nan 8.230 nan 0.000 0.432 204 I N -0.201 120.401 120.570 0.053 0.000 2.179 204 I HA -0.286 3.884 4.170 0.000 0.000 0.242 204 I C 2.489 178.642 176.117 0.060 0.000 1.088 204 I CA 1.384 62.736 61.300 0.086 0.000 1.357 204 I CB -0.263 37.657 38.000 -0.132 0.000 1.051 204 I HN 0.267 nan 8.210 nan 0.000 0.409 205 E N 0.618 120.794 120.200 -0.040 0.000 2.058 205 E HA -0.224 4.126 4.350 0.000 0.000 0.194 205 E C 2.170 178.706 176.600 -0.108 0.000 0.997 205 E CA 1.000 57.358 56.400 -0.070 0.000 0.801 205 E CB 0.002 29.648 29.700 -0.091 0.000 0.746 205 E HN 0.307 nan 8.360 nan 0.000 0.450 206 K N 0.521 120.787 120.400 -0.222 0.000 2.057 206 K HA -0.095 4.225 4.320 0.000 0.000 0.207 206 K C 2.242 178.795 176.600 -0.080 0.000 1.049 206 K CA 0.707 56.864 56.287 -0.217 0.000 0.931 206 K CB -0.498 31.788 32.500 -0.356 0.000 0.714 206 K HN 0.069 nan 8.250 nan 0.000 0.440 207 V N 1.390 121.298 119.914 -0.009 0.000 2.295 207 V HA -0.225 3.895 4.120 0.000 0.000 0.246 207 V C 2.456 178.569 176.094 0.032 0.000 1.049 207 V CA 1.641 63.949 62.300 0.013 0.000 1.024 207 V CB -0.424 31.419 31.823 0.032 0.000 0.648 207 V HN 0.297 nan 8.190 nan 0.000 0.447 208 R N -0.002 120.559 120.500 0.101 0.000 2.096 208 R HA -0.117 4.224 4.340 0.000 0.000 0.235 208 R C 2.369 178.682 176.300 0.021 0.000 1.127 208 R CA 1.405 57.556 56.100 0.086 0.000 0.968 208 R CB -0.540 29.814 30.300 0.091 0.000 0.861 208 R HN 0.548 nan 8.270 nan 0.000 0.440 209 A N 0.364 123.180 122.820 -0.007 0.000 1.969 209 A HA -0.081 4.239 4.320 0.000 0.000 0.218 209 A C 2.236 179.806 177.584 -0.024 0.000 1.169 209 A CA 1.176 53.200 52.037 -0.022 0.000 0.635 209 A CB -0.172 18.803 19.000 -0.041 0.000 0.810 209 A HN 0.116 nan 8.150 nan 0.000 0.445 210 V N -0.362 119.536 119.914 -0.028 0.000 2.446 210 V HA -0.117 4.003 4.120 0.000 0.000 0.244 210 V C 2.419 178.496 176.094 -0.029 0.000 1.039 210 V CA 1.749 64.031 62.300 -0.030 0.000 1.045 210 V CB -0.659 31.143 31.823 -0.035 0.000 0.681 210 V HN 0.492 nan 8.190 nan 0.000 0.459 211 R N 0.103 120.585 120.500 -0.029 0.000 2.276 211 R HA 0.307 4.647 4.340 0.000 0.000 0.196 211 R C 1.185 177.474 176.300 -0.017 0.000 0.961 211 R CA 0.636 56.716 56.100 -0.033 0.000 1.024 211 R CB -0.029 30.238 30.300 -0.055 0.000 0.940 211 R HN 0.560 nan 8.270 nan 0.000 0.480 212 G N 0.000 108.796 108.800 -0.007 0.000 5.446 212 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 212 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925