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 2pcr_1_C DATA FIRST_RESID 2 DATA SEQUENCE ENLKKYLEVA KIAALAGGQV LKENFGKVXX XXXXXXXXXX XVSYVDKTSE DATA SEQUENCE ERIKEVILKF FPDHEVVGEX XXXXXXXSEY RWFIDPLDGT KNYINGFPIF DATA SEQUENCE AVSVGLVKGE EPIVGAVYLP YFDKLYWGAK GLGAYVNGKR IKVKDNESLK DATA SEQUENCE HAGVVYGFPS XSRRDISIYL NIFKDVFYEV GSXRRPGAAA VDLCXVAEGI DATA SEQUENCE FDGXXEFEXK PWDITAGLVI LKEAGGVYTL VGEPFGVSDI IAGNKALHDF DATA SEQUENCE ILQVAKKYXE VA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.404 56.400 0.007 0.000 0.976 2 E CB 0.000 29.713 29.700 0.021 0.000 0.812 3 N N 0.740 119.284 118.700 -0.261 0.000 2.235 3 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 3 N C 1.087 176.132 175.510 -0.776 0.000 1.122 3 N CA -0.052 52.659 53.050 -0.565 0.000 0.845 3 N CB 0.362 38.351 38.487 -0.830 0.000 1.004 3 N HN -0.014 nan 8.380 nan 0.000 0.499 4 L N 1.060 122.067 121.223 -0.361 0.000 2.058 4 L HA -0.336 4.004 4.340 -0.000 0.000 0.226 4 L C 1.897 178.743 176.870 -0.040 0.000 1.089 4 L CA 1.877 56.686 54.840 -0.051 0.000 0.799 4 L CB -0.248 41.852 42.059 0.069 0.000 0.900 4 L HN 0.097 nan 8.230 nan 0.000 0.442 5 K N -0.500 119.867 120.400 -0.054 0.000 2.044 5 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 5 K C 2.198 178.789 176.600 -0.016 0.000 1.049 5 K CA 1.882 58.162 56.287 -0.011 0.000 0.927 5 K CB -0.479 32.011 32.500 -0.017 0.000 0.713 5 K HN 0.420 nan 8.250 nan 0.000 0.443 6 K N -0.194 120.161 120.400 -0.074 0.000 2.057 6 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 6 K C 2.226 178.957 176.600 0.219 0.000 1.050 6 K CA 1.129 57.436 56.287 0.033 0.000 0.935 6 K CB -0.097 32.427 32.500 0.040 0.000 0.715 6 K HN 0.018 nan 8.250 nan 0.000 0.439 7 Y N 1.102 121.501 120.300 0.166 0.000 2.165 7 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 7 Y C 2.165 178.193 175.900 0.213 0.000 1.155 7 Y CA 0.720 58.923 58.100 0.172 0.000 1.164 7 Y CB -0.799 37.620 38.460 -0.068 0.000 0.978 7 Y HN 0.073 nan 8.280 nan 0.000 0.513 8 L N -0.062 121.323 121.223 0.271 0.000 1.976 8 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 8 L C 2.305 179.215 176.870 0.067 0.000 1.071 8 L CA 1.710 56.661 54.840 0.185 0.000 0.746 8 L CB -0.269 41.883 42.059 0.156 0.000 0.890 8 L HN 0.154 nan 8.230 nan 0.000 0.432 9 E N -0.364 119.826 120.200 -0.016 0.000 2.160 9 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 9 E C 2.131 178.640 176.600 -0.152 0.000 0.991 9 E CA 1.103 57.420 56.400 -0.137 0.000 0.810 9 E CB -0.429 29.191 29.700 -0.135 0.000 0.742 9 E HN 0.400 nan 8.360 nan 0.000 0.466 10 V N 1.013 120.893 119.914 -0.056 0.000 2.407 10 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 10 V C 2.363 178.429 176.094 -0.047 0.000 1.041 10 V CA 1.407 63.590 62.300 -0.194 0.000 1.040 10 V CB -0.756 31.044 31.823 -0.039 0.000 0.671 10 V HN 0.235 nan 8.190 nan 0.000 0.455 11 A N 0.245 123.189 122.820 0.206 0.000 1.883 11 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 11 A C 2.287 179.928 177.584 0.095 0.000 1.186 11 A CA 2.039 54.243 52.037 0.280 0.000 0.624 11 A CB -0.425 18.818 19.000 0.406 0.000 0.822 11 A HN 0.543 nan 8.150 nan 0.000 0.444 12 K N -0.494 119.903 120.400 -0.006 0.000 2.026 12 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 12 K C 1.902 178.415 176.600 -0.146 0.000 1.048 12 K CA 1.518 57.742 56.287 -0.106 0.000 0.929 12 K CB -0.428 31.895 32.500 -0.294 0.000 0.713 12 K HN 0.534 nan 8.250 nan 0.000 0.439 13 I N 1.341 121.806 120.570 -0.175 0.000 2.163 13 I HA -0.288 3.881 4.170 -0.000 0.000 0.243 13 I C 2.604 178.641 176.117 -0.135 0.000 1.085 13 I CA 1.174 62.366 61.300 -0.180 0.000 1.347 13 I CB -0.473 37.394 38.000 -0.223 0.000 1.044 13 I HN 0.159 nan 8.210 nan 0.000 0.408 14 A N 0.702 123.451 122.820 -0.117 0.000 1.940 14 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 14 A C 2.518 180.091 177.584 -0.019 0.000 1.176 14 A CA 1.899 53.890 52.037 -0.077 0.000 0.631 14 A CB -0.747 18.196 19.000 -0.095 0.000 0.814 14 A HN 0.457 nan 8.150 nan 0.000 0.446 15 A N -0.383 122.443 122.820 0.009 0.000 1.930 15 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 15 A C 2.121 179.712 177.584 0.011 0.000 1.175 15 A CA 1.338 53.420 52.037 0.075 0.000 0.627 15 A CB -0.510 18.570 19.000 0.133 0.000 0.815 15 A HN 0.471 nan 8.150 nan 0.000 0.443 16 L N -0.878 120.252 121.223 -0.155 0.000 2.141 16 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 16 L C 3.068 179.889 176.870 -0.081 0.000 1.094 16 L CA 0.866 55.540 54.840 -0.277 0.000 0.763 16 L CB -0.560 41.313 42.059 -0.311 0.000 0.908 16 L HN 0.439 nan 8.230 nan 0.000 0.437 17 A N 0.487 123.278 122.820 -0.048 0.000 1.858 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 17 A C 2.396 179.995 177.584 0.026 0.000 1.190 17 A CA 1.835 53.863 52.037 -0.015 0.000 0.617 17 A CB -1.250 17.733 19.000 -0.030 0.000 0.827 17 A HN 0.417 nan 8.150 nan 0.000 0.443 18 G N -0.976 107.851 108.800 0.045 0.000 2.421 18 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 18 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 18 G C 1.454 176.439 174.900 0.142 0.000 1.143 18 G CA 1.138 46.278 45.100 0.067 0.000 0.784 18 G HN 0.718 nan 8.290 nan 0.000 0.541 19 G N 0.067 109.015 108.800 0.245 0.000 2.432 19 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 19 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 19 G C 1.743 176.844 174.900 0.335 0.000 1.135 19 G CA 1.195 46.547 45.100 0.421 0.000 0.767 19 G HN 0.463 nan 8.290 nan 0.000 0.550 20 Q N 0.196 120.130 119.800 0.222 0.000 2.167 20 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 20 Q C 2.594 178.684 176.000 0.150 0.000 0.970 20 Q CA 1.076 56.980 55.803 0.169 0.000 0.855 20 Q CB -0.325 28.470 28.738 0.095 0.000 0.911 20 Q HN 0.296 nan 8.270 nan 0.000 0.438 21 V N -0.082 119.903 119.914 0.118 0.000 2.358 21 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 21 V C 1.931 178.110 176.094 0.141 0.000 1.047 21 V CA 1.138 63.490 62.300 0.086 0.000 1.035 21 V CB -0.444 31.379 31.823 0.000 0.000 0.658 21 V HN 0.279 nan 8.190 nan 0.000 0.452 22 L N 0.651 121.980 121.223 0.177 0.000 2.093 22 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 22 L C 2.540 179.671 176.870 0.434 0.000 1.085 22 L CA 1.887 56.897 54.840 0.282 0.000 0.755 22 L CB -0.906 41.334 42.059 0.301 0.000 0.904 22 L HN 0.480 nan 8.230 nan 0.000 0.435 23 K N 0.106 120.705 120.400 0.332 0.000 2.076 23 K HA -0.148 4.171 4.320 -0.000 0.000 0.204 23 K C 1.544 178.296 176.600 0.255 0.000 1.051 23 K CA 1.420 57.878 56.287 0.285 0.000 0.949 23 K CB -0.492 32.127 32.500 0.199 0.000 0.726 23 K HN 0.513 nan 8.250 nan 0.000 0.443 24 E N 0.487 120.812 120.200 0.209 0.000 2.482 24 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 24 E C 1.125 177.839 176.600 0.190 0.000 1.047 24 E CA 0.506 57.008 56.400 0.170 0.000 0.869 24 E CB -0.089 29.689 29.700 0.130 0.000 0.836 24 E HN 0.283 nan 8.360 nan 0.000 0.520 25 N N 0.131 118.985 118.700 0.256 0.000 2.250 25 N HA 0.045 4.785 4.740 -0.000 0.000 0.190 25 N C -0.373 175.295 175.510 0.264 0.000 1.116 25 N CA -0.160 53.049 53.050 0.265 0.000 0.881 25 N CB 0.186 38.856 38.487 0.305 0.000 1.006 25 N HN 0.094 nan 8.380 nan 0.000 0.491 26 F N 1.787 121.781 119.950 0.073 0.000 2.607 26 F HA 0.217 4.744 4.527 -0.000 0.000 0.374 26 F C 1.620 177.334 175.800 -0.144 0.000 1.104 26 F CA 1.247 59.100 58.000 -0.246 0.000 1.296 26 F CB 0.290 39.199 39.000 -0.151 0.000 1.085 26 F HN 0.332 nan 8.300 nan 0.000 0.584 27 G N 4.263 112.521 108.800 -0.903 0.000 2.284 27 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.247 27 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.247 27 G C 0.384 175.118 174.900 -0.277 0.000 1.012 27 G CA 0.149 44.882 45.100 -0.613 0.000 0.618 27 G HN 0.634 nan 8.290 nan 0.000 0.521 28 K N 2.496 122.804 120.400 -0.153 0.000 2.171 28 K HA 0.470 4.790 4.320 -0.000 0.000 0.274 28 K C 1.501 178.074 176.600 -0.045 0.000 1.110 28 K CA 0.051 56.304 56.287 -0.057 0.000 0.952 28 K CB 1.109 33.618 32.500 0.015 0.000 1.309 28 K HN 0.921 nan 8.250 nan 0.000 0.414 44 S N 5.111 120.852 115.700 0.068 0.000 2.222 44 S HA 0.280 4.750 4.470 -0.000 0.000 0.173 44 S C 0.401 175.038 174.600 0.062 0.000 1.466 44 S CA 0.105 58.334 58.200 0.048 0.000 1.184 44 S CB -0.030 63.166 63.200 -0.006 0.000 1.168 44 S HN 1.188 nan 8.310 nan 0.000 0.475 45 Y N 2.509 122.799 120.300 -0.017 0.000 2.439 45 Y HA 0.029 4.579 4.550 -0.000 0.000 0.292 45 Y C 1.371 177.256 175.900 -0.025 0.000 1.130 45 Y CA 1.057 59.147 58.100 -0.016 0.000 1.254 45 Y CB -0.192 38.265 38.460 -0.004 0.000 1.000 45 Y HN 0.340 nan 8.280 nan 0.000 0.554 46 V N 1.357 121.175 119.914 -0.159 0.000 2.233 46 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 46 V C 2.389 178.306 176.094 -0.295 0.000 1.050 46 V CA 2.396 64.532 62.300 -0.275 0.000 1.010 46 V CB -0.765 30.974 31.823 -0.139 0.000 0.637 46 V HN 0.540 nan 8.190 nan 0.000 0.444 47 D N 0.002 120.269 120.400 -0.222 0.000 2.116 47 D HA -0.229 4.410 4.640 -0.000 0.000 0.193 47 D C 2.216 178.415 176.300 -0.169 0.000 0.998 47 D CA 1.749 55.640 54.000 -0.182 0.000 0.836 47 D CB -0.005 40.718 40.800 -0.130 0.000 0.951 47 D HN 0.454 nan 8.370 nan 0.000 0.449 48 K N -0.438 119.860 120.400 -0.171 0.000 2.097 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 48 K C 2.264 178.746 176.600 -0.197 0.000 1.049 48 K CA 1.342 57.537 56.287 -0.153 0.000 0.933 48 K CB -0.114 32.322 32.500 -0.106 0.000 0.717 48 K HN 0.112 nan 8.250 nan 0.000 0.442 49 T N 0.390 114.743 114.554 -0.336 0.000 2.777 49 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 49 T C 2.034 176.616 174.700 -0.196 0.000 1.040 49 T CA 1.520 63.419 62.100 -0.335 0.000 1.141 49 T CB -0.238 68.259 68.868 -0.619 0.000 0.868 49 T HN 0.224 nan 8.240 nan 0.000 0.444 50 S N 0.847 116.439 115.700 -0.180 0.000 2.359 50 S HA -0.193 4.276 4.470 -0.000 0.000 0.224 50 S C 2.134 176.689 174.600 -0.075 0.000 1.035 50 S CA 1.771 59.914 58.200 -0.096 0.000 1.018 50 S CB -0.385 62.767 63.200 -0.081 0.000 0.876 50 S HN 0.590 nan 8.310 nan 0.000 0.448 51 E N 0.310 120.454 120.200 -0.093 0.000 2.085 51 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 51 E C 2.066 178.619 176.600 -0.079 0.000 0.994 51 E CA 1.450 57.801 56.400 -0.082 0.000 0.801 51 E CB -0.272 29.368 29.700 -0.100 0.000 0.743 51 E HN 0.683 nan 8.360 nan 0.000 0.453 52 E N -0.299 119.849 120.200 -0.087 0.000 2.085 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 52 E C 2.284 178.845 176.600 -0.065 0.000 0.994 52 E CA 0.888 57.244 56.400 -0.074 0.000 0.801 52 E CB 0.119 29.774 29.700 -0.075 0.000 0.743 52 E HN 0.111 nan 8.360 nan 0.000 0.453 53 R N 0.254 120.718 120.500 -0.061 0.000 2.075 53 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 53 R C 2.360 178.628 176.300 -0.053 0.000 1.126 53 R CA 0.943 57.014 56.100 -0.048 0.000 0.963 53 R CB -0.694 29.585 30.300 -0.035 0.000 0.858 53 R HN 0.318 nan 8.270 nan 0.000 0.435 54 I N 1.058 121.597 120.570 -0.052 0.000 2.090 54 I HA -0.288 3.882 4.170 -0.000 0.000 0.236 54 I C 2.330 178.386 176.117 -0.102 0.000 1.064 54 I CA 1.470 62.733 61.300 -0.062 0.000 1.324 54 I CB -0.451 37.532 38.000 -0.030 0.000 1.044 54 I HN 0.091 nan 8.210 nan 0.000 0.399 55 K N 0.469 120.813 120.400 -0.094 0.000 2.074 55 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 55 K C 2.095 178.627 176.600 -0.114 0.000 1.048 55 K CA 2.000 58.219 56.287 -0.112 0.000 0.926 55 K CB -0.228 32.219 32.500 -0.087 0.000 0.713 55 K HN 0.192 nan 8.250 nan 0.000 0.444 56 E N 0.835 120.983 120.200 -0.086 0.000 2.058 56 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 56 E C 1.823 178.381 176.600 -0.069 0.000 0.997 56 E CA 1.261 57.617 56.400 -0.074 0.000 0.801 56 E CB -0.111 29.555 29.700 -0.057 0.000 0.746 56 E HN 0.036 nan 8.360 nan 0.000 0.450 57 V N 0.774 120.650 119.914 -0.063 0.000 2.261 57 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 57 V C 2.431 178.502 176.094 -0.039 0.000 1.047 57 V CA 1.954 64.245 62.300 -0.015 0.000 1.015 57 V CB -0.487 31.296 31.823 -0.066 0.000 0.642 57 V HN 0.336 nan 8.190 nan 0.000 0.446 58 I N -0.265 120.174 120.570 -0.219 0.000 2.208 58 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 58 I C 2.111 178.085 176.117 -0.237 0.000 1.097 58 I CA 1.728 62.788 61.300 -0.400 0.000 1.363 58 I CB -0.314 37.242 38.000 -0.740 0.000 1.051 58 I HN 0.273 nan 8.210 nan 0.000 0.413 59 L N 0.164 121.284 121.223 -0.170 0.000 2.599 59 L HA -0.043 4.297 4.340 -0.000 0.000 0.230 59 L C 2.168 178.962 176.870 -0.127 0.000 1.141 59 L CA 0.360 55.130 54.840 -0.116 0.000 0.877 59 L CB -0.360 41.646 42.059 -0.088 0.000 1.009 59 L HN 0.163 nan 8.230 nan 0.000 0.447 60 K N -0.496 119.816 120.400 -0.146 0.000 2.284 60 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 60 K C 1.776 178.118 176.600 -0.429 0.000 1.048 60 K CA 0.867 57.005 56.287 -0.250 0.000 0.987 60 K CB 0.126 32.466 32.500 -0.265 0.000 0.800 60 K HN 0.180 nan 8.250 nan 0.000 0.486 61 F N -0.232 119.418 119.950 -0.501 0.000 2.317 61 F HA 0.083 4.610 4.527 -0.000 0.000 0.293 61 F C 0.421 175.571 175.800 -1.084 0.000 1.085 61 F CA 0.487 57.969 58.000 -0.864 0.000 1.390 61 F CB 0.271 38.541 39.000 -1.217 0.000 1.077 61 F HN -0.198 nan 8.300 nan 0.000 0.517 62 F N -0.502 119.408 119.950 -0.067 0.000 2.809 62 F HA 0.384 4.911 4.527 -0.000 0.000 0.369 62 F C -2.132 173.543 175.800 -0.209 0.000 1.225 62 F CA -2.954 54.871 58.000 -0.291 0.000 1.201 62 F CB 0.263 38.800 39.000 -0.771 0.000 1.527 62 F HN -0.236 nan 8.300 nan 0.000 0.565 63 P HA -0.164 nan 4.420 nan 0.000 0.216 63 P C 0.855 178.196 177.300 0.069 0.000 1.150 63 P CA 1.589 64.691 63.100 0.003 0.000 0.837 63 P CB 0.173 31.863 31.700 -0.018 0.000 0.786 64 D N -3.299 117.171 120.400 0.117 0.000 2.347 64 D HA -0.099 4.541 4.640 -0.000 0.000 0.213 64 D C 0.531 177.017 176.300 0.310 0.000 0.985 64 D CA 0.198 54.309 54.000 0.185 0.000 0.879 64 D CB -1.299 39.617 40.800 0.195 0.000 0.919 64 D HN 0.298 nan 8.370 nan 0.000 0.526 65 H N 0.518 119.723 119.070 0.224 0.000 2.790 65 H HA 0.093 4.649 4.556 -0.000 0.000 0.358 65 H C 0.099 175.550 175.328 0.206 0.000 1.103 65 H CA -0.240 55.975 56.048 0.280 0.000 1.426 65 H CB 0.931 30.985 29.762 0.487 0.000 1.424 65 H HN 0.141 nan 8.280 nan 0.000 0.599 66 E N 2.032 122.401 120.200 0.281 0.000 2.266 66 E HA 0.293 4.643 4.350 -0.000 0.000 0.277 66 E C -1.313 175.369 176.600 0.136 0.000 1.018 66 E CA -0.727 55.751 56.400 0.131 0.000 0.840 66 E CB 1.047 30.758 29.700 0.019 0.000 1.082 66 E HN 0.216 nan 8.360 nan 0.000 0.395 67 V N 5.182 125.125 119.914 0.049 0.000 2.409 67 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 67 V C -0.306 175.738 176.094 -0.082 0.000 1.020 67 V CA -0.719 61.590 62.300 0.015 0.000 0.848 67 V CB 1.505 33.326 31.823 -0.004 0.000 0.990 67 V HN 0.512 nan 8.190 nan 0.000 0.430 68 V N 3.055 122.865 119.914 -0.172 0.000 2.732 68 V HA 1.043 5.163 4.120 -0.000 0.000 0.310 68 V C 0.490 176.518 176.094 -0.109 0.000 1.053 68 V CA -0.057 62.145 62.300 -0.163 0.000 0.957 68 V CB 1.622 33.266 31.823 -0.299 0.000 1.018 68 V HN 1.211 nan 8.190 nan 0.000 0.452 69 G N 2.231 110.866 108.800 -0.275 0.000 2.306 69 G HA2 0.446 4.406 3.960 -0.000 0.000 0.340 69 G HA3 0.446 4.406 3.960 -0.000 0.000 0.340 69 G C -1.461 172.865 174.900 -0.958 0.000 1.630 69 G CA -0.513 44.048 45.100 -0.900 0.000 0.937 69 G HN 0.786 nan 8.290 nan 0.000 0.693 80 E N 0.493 120.626 120.200 -0.112 0.000 2.251 80 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 80 E C -0.780 175.526 176.600 -0.490 0.000 0.964 80 E CA 0.405 56.623 56.400 -0.303 0.000 0.868 80 E CB 0.366 29.831 29.700 -0.391 0.000 0.828 80 E HN 0.624 nan 8.360 nan 0.000 0.481 81 Y N 0.627 120.729 120.300 -0.331 0.000 2.328 81 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 81 Y C -0.183 175.466 175.900 -0.419 0.000 1.008 81 Y CA -0.509 57.247 58.100 -0.574 0.000 1.129 81 Y CB 1.263 38.983 38.460 -1.235 0.000 1.185 81 Y HN -0.231 nan 8.280 nan 0.000 0.476 82 R N 2.997 123.315 120.500 -0.303 0.000 2.439 82 R HA 0.296 4.636 4.340 -0.000 0.000 0.310 82 R C -1.815 174.263 176.300 -0.369 0.000 0.955 82 R CA -0.780 55.130 56.100 -0.317 0.000 0.853 82 R CB 1.191 31.227 30.300 -0.441 0.000 1.171 82 R HN 0.653 nan 8.270 nan 0.000 0.449 83 W N 4.100 125.241 121.300 -0.266 0.000 2.335 83 W HA 0.331 4.991 4.660 -0.000 0.000 0.307 83 W C -0.522 175.861 176.519 -0.228 0.000 1.117 83 W CA -0.324 56.950 57.345 -0.118 0.000 1.228 83 W CB 0.557 30.009 29.460 -0.014 0.000 1.240 83 W HN 0.391 nan 8.180 nan 0.000 0.468 84 F N 5.609 125.725 119.950 0.277 0.000 2.404 84 F HA 0.487 5.014 4.527 -0.000 0.000 0.354 84 F C 0.603 176.588 175.800 0.308 0.000 1.122 84 F CA -1.141 57.040 58.000 0.301 0.000 1.080 84 F CB 0.583 39.764 39.000 0.303 0.000 1.131 84 F HN 0.110 nan 8.300 nan 0.000 0.471 85 I N -0.330 120.466 120.570 0.376 0.000 2.608 85 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 85 I C -1.407 174.831 176.117 0.202 0.000 1.049 85 I CA -0.759 60.701 61.300 0.266 0.000 1.063 85 I CB 2.320 40.409 38.000 0.147 0.000 1.248 85 I HN 0.283 nan 8.210 nan 0.000 0.424 86 D N 6.550 127.081 120.400 0.219 0.000 2.454 86 D HA 0.409 5.049 4.640 -0.000 0.000 0.247 86 D C -2.094 174.276 176.300 0.117 0.000 1.129 86 D CA -2.025 52.091 54.000 0.194 0.000 0.877 86 D CB 2.467 43.438 40.800 0.284 0.000 1.082 86 D HN 0.313 nan 8.370 nan 0.000 0.537 87 P HA 0.022 nan 4.420 nan 0.000 0.220 87 P C 0.056 177.368 177.300 0.020 0.000 1.148 87 P CA 0.602 63.708 63.100 0.011 0.000 0.803 87 P CB 0.527 32.194 31.700 -0.053 0.000 0.782 88 L N -0.593 120.651 121.223 0.035 0.000 2.666 88 L HA 0.295 4.635 4.340 -0.000 0.000 0.258 88 L C -1.482 175.446 176.870 0.096 0.000 0.991 88 L CA -0.712 54.147 54.840 0.032 0.000 0.916 88 L CB 1.388 43.382 42.059 -0.107 0.000 1.199 88 L HN -0.294 nan 8.230 nan 0.000 0.439 89 D N 3.116 123.609 120.400 0.156 0.000 2.295 89 D HA 0.582 5.221 4.640 -0.000 0.000 0.248 89 D C 0.807 177.222 176.300 0.192 0.000 1.154 89 D CA 1.325 55.420 54.000 0.158 0.000 0.857 89 D CB 1.321 42.207 40.800 0.144 0.000 1.117 89 D HN 0.749 nan 8.370 nan 0.000 0.468 90 G N 2.696 111.594 108.800 0.164 0.000 2.288 90 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.205 90 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.205 90 G C 1.120 176.145 174.900 0.210 0.000 1.071 90 G CA 0.204 45.427 45.100 0.206 0.000 0.788 90 G HN 0.533 nan 8.290 nan 0.000 0.491 91 T N 0.264 114.896 114.554 0.129 0.000 2.635 91 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 91 T C 2.495 177.284 174.700 0.147 0.000 1.040 91 T CA 1.967 64.124 62.100 0.095 0.000 1.156 91 T CB -0.149 68.748 68.868 0.049 0.000 0.863 91 T HN 0.428 nan 8.240 nan 0.000 0.430 92 K N 1.344 121.816 120.400 0.120 0.000 2.034 92 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 92 K C 2.238 178.931 176.600 0.154 0.000 1.051 92 K CA 1.544 57.894 56.287 0.106 0.000 0.931 92 K CB -0.365 32.173 32.500 0.063 0.000 0.715 92 K HN 0.214 nan 8.250 nan 0.000 0.446 93 N N -0.603 118.232 118.700 0.225 0.000 2.084 93 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 93 N C 1.702 177.427 175.510 0.358 0.000 1.030 93 N CA 1.296 54.555 53.050 0.347 0.000 0.849 93 N CB -0.623 38.175 38.487 0.517 0.000 1.012 93 N HN 0.251 nan 8.380 nan 0.000 0.423 94 Y N 1.634 122.036 120.300 0.170 0.000 2.165 94 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 94 Y C 2.202 178.124 175.900 0.037 0.000 1.155 94 Y CA 1.393 59.510 58.100 0.028 0.000 1.164 94 Y CB -0.406 37.898 38.460 -0.261 0.000 0.978 94 Y HN 0.006 nan 8.280 nan 0.000 0.513 95 I N 0.181 120.905 120.570 0.258 0.000 2.226 95 I HA -0.349 3.820 4.170 -0.000 0.000 0.245 95 I C 1.825 177.949 176.117 0.011 0.000 1.100 95 I CA 1.938 63.316 61.300 0.130 0.000 1.374 95 I CB -0.512 37.558 38.000 0.116 0.000 1.057 95 I HN 0.317 nan 8.210 nan 0.000 0.413 96 N N 0.180 118.909 118.700 0.048 0.000 2.396 96 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 96 N C 1.136 176.643 175.510 -0.004 0.000 1.028 96 N CA 0.733 53.795 53.050 0.021 0.000 0.893 96 N CB 0.228 38.742 38.487 0.045 0.000 0.967 96 N HN 0.493 nan 8.380 nan 0.000 0.440 97 G N 0.398 109.197 108.800 -0.002 0.000 2.138 97 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.193 97 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.193 97 G C -0.436 174.641 174.900 0.294 0.000 0.998 97 G CA -0.627 44.441 45.100 -0.054 0.000 0.668 97 G HN 0.261 nan 8.290 nan 0.000 0.516 98 F N 1.475 121.535 119.950 0.184 0.000 2.411 98 F HA 0.611 5.138 4.527 -0.000 0.000 0.355 98 F C -0.821 175.111 175.800 0.220 0.000 1.117 98 F CA -2.540 55.548 58.000 0.146 0.000 1.139 98 F CB 1.796 40.856 39.000 0.101 0.000 1.120 98 F HN -0.108 nan 8.300 nan 0.000 0.493 99 P HA -0.171 nan 4.420 nan 0.000 0.218 99 P C 0.314 177.325 177.300 -0.481 0.000 1.146 99 P CA 1.494 64.137 63.100 -0.762 0.000 0.820 99 P CB -0.005 30.972 31.700 -1.204 0.000 0.778 100 I N 0.588 120.884 120.570 -0.456 0.000 2.349 100 I HA 0.085 4.254 4.170 -0.000 0.000 0.302 100 I C -0.089 176.095 176.117 0.112 0.000 1.180 100 I CA -0.128 61.065 61.300 -0.179 0.000 1.405 100 I CB -0.989 36.924 38.000 -0.145 0.000 1.474 100 I HN -0.099 nan 8.210 nan 0.000 0.632 101 F N 4.118 124.091 119.950 0.038 0.000 2.668 101 F HA 0.930 5.457 4.527 -0.000 0.000 0.309 101 F C -0.679 175.162 175.800 0.067 0.000 1.117 101 F CA -0.906 57.148 58.000 0.090 0.000 0.951 101 F CB 1.097 40.211 39.000 0.189 0.000 1.323 101 F HN 0.187 nan 8.300 nan 0.000 0.451 102 A N 0.718 123.719 122.820 0.302 0.000 2.515 102 A HA 0.865 5.184 4.320 -0.000 0.000 0.299 102 A C -2.095 175.631 177.584 0.236 0.000 1.179 102 A CA -0.378 51.770 52.037 0.185 0.000 0.656 102 A CB 1.462 20.515 19.000 0.088 0.000 1.306 102 A HN 2.078 nan 8.150 nan 0.000 0.459 103 V N 0.379 120.425 119.914 0.219 0.000 2.623 103 V HA 0.736 4.856 4.120 -0.000 0.000 0.304 103 V C -0.986 175.241 176.094 0.222 0.000 1.054 103 V CA -0.071 62.358 62.300 0.215 0.000 0.882 103 V CB 1.769 33.732 31.823 0.233 0.000 1.002 103 V HN 1.063 nan 8.190 nan 0.000 0.424 104 S N 4.865 120.689 115.700 0.207 0.000 2.482 104 S HA 0.825 5.295 4.470 -0.000 0.000 0.303 104 S C -0.827 173.919 174.600 0.243 0.000 1.091 104 S CA -0.571 57.761 58.200 0.219 0.000 1.057 104 S CB 1.823 65.144 63.200 0.202 0.000 1.031 104 S HN 0.799 nan 8.310 nan 0.000 0.485 105 V N 2.380 122.453 119.914 0.264 0.000 2.462 105 V HA 0.703 4.823 4.120 -0.000 0.000 0.288 105 V C 0.291 176.590 176.094 0.342 0.000 1.020 105 V CA -0.462 62.030 62.300 0.320 0.000 0.857 105 V CB 1.460 33.465 31.823 0.303 0.000 1.013 105 V HN 0.968 nan 8.190 nan 0.000 0.431 106 G N 3.603 112.619 108.800 0.359 0.000 2.495 106 G HA2 0.706 4.666 3.960 -0.000 0.000 0.318 106 G HA3 0.706 4.666 3.960 -0.000 0.000 0.318 106 G C -1.780 173.216 174.900 0.161 0.000 1.257 106 G CA -0.685 44.570 45.100 0.258 0.000 0.962 106 G HN 0.518 nan 8.290 nan 0.000 0.483 107 L N 2.114 123.271 121.223 -0.110 0.000 2.329 107 L HA 0.787 5.127 4.340 -0.000 0.000 0.279 107 L C -0.760 175.983 176.870 -0.211 0.000 1.014 107 L CA -0.825 53.712 54.840 -0.504 0.000 0.814 107 L CB 2.106 43.529 42.059 -1.061 0.000 1.257 107 L HN 0.286 nan 8.230 nan 0.000 0.424 108 V N 4.942 124.751 119.914 -0.174 0.000 2.487 108 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 108 V C -0.367 175.623 176.094 -0.174 0.000 1.028 108 V CA -0.830 61.451 62.300 -0.032 0.000 0.860 108 V CB 1.668 33.610 31.823 0.199 0.000 0.991 108 V HN 0.739 nan 8.190 nan 0.000 0.427 109 K N 3.585 123.890 120.400 -0.159 0.000 2.292 109 K HA 0.581 4.901 4.320 -0.000 0.000 0.270 109 K C 1.035 177.500 176.600 -0.226 0.000 1.062 109 K CA 0.680 56.783 56.287 -0.307 0.000 0.916 109 K CB 0.757 33.116 32.500 -0.235 0.000 1.166 109 K HN 0.972 nan 8.250 nan 0.000 0.458 110 G N 3.976 112.614 108.800 -0.270 0.000 3.274 110 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.313 110 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.313 110 G C 0.481 175.342 174.900 -0.064 0.000 1.295 110 G CA 0.429 45.434 45.100 -0.159 0.000 1.004 110 G HN 0.646 nan 8.290 nan 0.000 0.614 111 E N 1.214 121.437 120.200 0.039 0.000 2.536 111 E HA 0.194 4.544 4.350 -0.000 0.000 0.220 111 E C 0.793 177.546 176.600 0.254 0.000 0.876 111 E CA 0.232 56.771 56.400 0.231 0.000 1.190 111 E CB 0.757 30.582 29.700 0.209 0.000 1.191 111 E HN 0.682 nan 8.360 nan 0.000 0.557 112 E N 2.943 123.210 120.200 0.112 0.000 2.223 112 E HA 0.186 4.536 4.350 -0.000 0.000 0.282 112 E C -2.513 174.142 176.600 0.090 0.000 1.046 112 E CA -2.304 54.150 56.400 0.090 0.000 0.857 112 E CB 1.045 30.770 29.700 0.041 0.000 1.055 112 E HN -0.227 nan 8.360 nan 0.000 0.409 113 P HA 0.065 nan 4.420 nan 0.000 0.276 113 P C -0.006 177.329 177.300 0.058 0.000 1.253 113 P CA 0.245 63.395 63.100 0.084 0.000 0.766 113 P CB 0.430 32.172 31.700 0.071 0.000 0.845 114 I N 0.537 121.125 120.570 0.031 0.000 4.456 114 I HA 0.321 4.491 4.170 -0.000 0.000 0.329 114 I C -0.410 175.748 176.117 0.068 0.000 1.313 114 I CA 0.009 61.338 61.300 0.049 0.000 1.205 114 I CB 0.707 38.736 38.000 0.049 0.000 1.179 114 I HN -0.087 nan 8.210 nan 0.000 0.419 115 V N 1.741 121.678 119.914 0.038 0.000 2.808 115 V HA 0.827 4.947 4.120 -0.000 0.000 0.308 115 V C -0.176 175.989 176.094 0.118 0.000 1.099 115 V CA -0.419 61.935 62.300 0.090 0.000 0.920 115 V CB 1.685 33.542 31.823 0.056 0.000 1.014 115 V HN 0.341 nan 8.190 nan 0.000 0.425 116 G N 2.365 111.277 108.800 0.187 0.000 2.662 116 G HA2 0.836 4.796 3.960 -0.000 0.000 0.302 116 G HA3 0.836 4.796 3.960 -0.000 0.000 0.302 116 G C -1.130 173.940 174.900 0.283 0.000 1.389 116 G CA -0.260 44.963 45.100 0.206 0.000 0.998 116 G HN 1.234 nan 8.290 nan 0.000 0.502 117 A N 1.214 124.203 122.820 0.282 0.000 2.429 117 A HA 0.722 5.042 4.320 -0.000 0.000 0.289 117 A C -1.259 176.502 177.584 0.295 0.000 1.043 117 A CA -0.471 51.757 52.037 0.318 0.000 0.722 117 A CB 1.789 20.951 19.000 0.269 0.000 1.243 117 A HN 1.208 nan 8.150 nan 0.000 0.415 118 V N 2.880 122.996 119.914 0.337 0.000 2.531 118 V HA 0.482 4.601 4.120 -0.000 0.000 0.301 118 V C -1.344 175.007 176.094 0.429 0.000 1.034 118 V CA -0.542 61.944 62.300 0.311 0.000 0.865 118 V CB 1.716 33.662 31.823 0.205 0.000 0.995 118 V HN 0.829 nan 8.190 nan 0.000 0.424 119 Y N 5.566 125.995 120.300 0.213 0.000 2.341 119 Y HA 0.712 5.262 4.550 -0.000 0.000 0.338 119 Y C -0.966 175.034 175.900 0.166 0.000 0.965 119 Y CA -1.520 56.701 58.100 0.201 0.000 1.108 119 Y CB 1.780 40.333 38.460 0.156 0.000 1.180 119 Y HN 0.492 nan 8.280 nan 0.000 0.458 120 L N 10.232 131.274 121.223 -0.302 0.000 2.314 120 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 120 L C -1.822 174.609 176.870 -0.732 0.000 1.068 120 L CA -1.998 52.620 54.840 -0.370 0.000 0.894 120 L CB 0.974 42.998 42.059 -0.058 0.000 1.275 120 L HN 0.538 nan 8.230 nan 0.000 0.432 121 P HA -0.266 nan 4.420 nan 0.000 0.216 121 P C 1.471 178.564 177.300 -0.344 0.000 1.153 121 P CA 1.369 64.117 63.100 -0.587 0.000 0.858 121 P CB 0.044 31.730 31.700 -0.023 0.000 0.789 122 Y N -1.248 118.694 120.300 -0.597 0.000 2.352 122 Y HA -0.089 4.461 4.550 -0.000 0.000 0.292 122 Y C 1.483 177.005 175.900 -0.629 0.000 1.136 122 Y CA 1.434 59.143 58.100 -0.652 0.000 1.227 122 Y CB -0.529 37.334 38.460 -0.994 0.000 0.991 122 Y HN -0.139 nan 8.280 nan 0.000 0.545 123 F N -0.415 119.416 119.950 -0.199 0.000 2.678 123 F HA 0.171 4.698 4.527 -0.000 0.000 0.305 123 F C 0.636 176.370 175.800 -0.109 0.000 1.090 123 F CA 0.293 58.223 58.000 -0.116 0.000 1.272 123 F CB 0.004 38.968 39.000 -0.059 0.000 1.060 123 F HN -0.157 nan 8.300 nan 0.000 0.576 124 D N 1.777 122.172 120.400 -0.008 0.000 2.697 124 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 124 D C -0.642 175.803 176.300 0.243 0.000 1.167 124 D CA 0.515 54.606 54.000 0.152 0.000 0.656 124 D CB -0.558 40.321 40.800 0.132 0.000 1.025 124 D HN -0.050 nan 8.370 nan 0.000 0.419 125 K N 0.927 121.435 120.400 0.180 0.000 2.358 125 K HA 0.491 4.811 4.320 -0.000 0.000 0.260 125 K C -0.467 176.308 176.600 0.290 0.000 0.956 125 K CA -1.038 55.332 56.287 0.139 0.000 0.834 125 K CB 1.589 34.109 32.500 0.034 0.000 1.102 125 K HN 0.203 nan 8.250 nan 0.000 0.431 126 L N 4.622 126.006 121.223 0.267 0.000 2.295 126 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 126 L C -1.359 175.697 176.870 0.310 0.000 1.018 126 L CA -0.518 54.562 54.840 0.401 0.000 0.841 126 L CB 0.193 42.431 42.059 0.298 0.000 1.218 126 L HN 0.399 nan 8.230 nan 0.000 0.424 127 Y N 5.340 125.841 120.300 0.334 0.000 2.316 127 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 127 Y C -0.081 176.045 175.900 0.377 0.000 1.083 127 Y CA 0.117 58.359 58.100 0.236 0.000 1.206 127 Y CB 0.704 39.237 38.460 0.122 0.000 1.195 127 Y HN 0.593 nan 8.280 nan 0.000 0.497 128 W N 1.161 122.619 121.300 0.264 0.000 3.118 128 W HA 0.818 5.478 4.660 -0.000 0.000 0.328 128 W C -0.987 175.681 176.519 0.248 0.000 1.239 128 W CA -1.735 55.748 57.345 0.231 0.000 1.176 128 W CB 1.325 30.897 29.460 0.188 0.000 1.433 128 W HN 0.803 nan 8.180 nan 0.000 0.562 129 G N -0.068 109.011 108.800 0.464 0.000 2.547 129 G HA2 0.767 4.727 3.960 -0.000 0.000 0.291 129 G HA3 0.767 4.727 3.960 -0.000 0.000 0.291 129 G C -2.343 172.741 174.900 0.307 0.000 1.471 129 G CA -0.141 45.142 45.100 0.305 0.000 0.798 129 G HN 1.140 nan 8.290 nan 0.000 0.504 130 A N 0.307 123.280 122.820 0.255 0.000 2.539 130 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 130 A C -0.388 177.285 177.584 0.148 0.000 1.073 130 A CA -0.859 51.301 52.037 0.206 0.000 0.700 130 A CB 1.831 20.972 19.000 0.236 0.000 1.296 130 A HN 0.940 nan 8.150 nan 0.000 0.405 131 K N 0.793 121.264 120.400 0.119 0.000 2.440 131 K HA 0.321 4.641 4.320 -0.000 0.000 0.275 131 K C 1.314 177.966 176.600 0.087 0.000 1.082 131 K CA 1.966 58.307 56.287 0.090 0.000 1.135 131 K CB -0.581 31.968 32.500 0.081 0.000 0.864 131 K HN 2.110 nan 8.250 nan 0.000 0.479 132 G N 3.374 112.215 108.800 0.068 0.000 2.189 132 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 132 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 132 G C 0.502 175.450 174.900 0.080 0.000 0.975 132 G CA 0.622 45.758 45.100 0.061 0.000 0.644 132 G HN 0.564 nan 8.290 nan 0.000 0.537 133 L N 0.155 121.447 121.223 0.115 0.000 2.693 133 L HA 0.512 4.852 4.340 -0.000 0.000 0.235 133 L C 1.475 178.471 176.870 0.209 0.000 1.127 133 L CA 0.389 55.332 54.840 0.171 0.000 0.914 133 L CB -0.008 42.182 42.059 0.220 0.000 1.193 133 L HN 1.075 nan 8.230 nan 0.000 0.502 134 G N 0.639 109.482 108.800 0.071 0.000 2.661 134 G HA2 0.094 4.054 3.960 -0.000 0.000 0.685 134 G HA3 0.094 4.054 3.960 -0.000 0.000 0.685 134 G C -0.886 173.811 174.900 -0.338 0.000 1.298 134 G CA -0.464 44.545 45.100 -0.152 0.000 0.855 134 G HN 0.304 nan 8.290 nan 0.000 0.560 135 A N -0.059 122.343 122.820 -0.697 0.000 2.350 135 A HA 0.971 5.291 4.320 -0.000 0.000 0.324 135 A C -0.907 175.968 177.584 -1.182 0.000 1.118 135 A CA -0.487 51.173 52.037 -0.628 0.000 0.783 135 A CB 1.170 19.988 19.000 -0.304 0.000 1.236 135 A HN 1.528 nan 8.150 nan 0.000 0.457 136 Y N -0.345 119.595 120.300 -0.599 0.000 2.588 136 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 136 Y C -0.350 175.186 175.900 -0.607 0.000 1.065 136 Y CA -0.937 56.706 58.100 -0.763 0.000 1.038 136 Y CB 2.436 40.007 38.460 -1.482 0.000 1.297 136 Y HN 0.562 nan 8.280 nan 0.000 0.467 137 V N 2.976 122.732 119.914 -0.263 0.000 2.445 137 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 137 V C -0.873 175.158 176.094 -0.105 0.000 1.014 137 V CA -0.759 61.341 62.300 -0.332 0.000 0.852 137 V CB 0.612 32.107 31.823 -0.547 0.000 1.021 137 V HN 0.901 nan 8.190 nan 0.000 0.435 138 N N 4.950 123.704 118.700 0.090 0.000 2.727 138 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 138 N C 1.095 176.701 175.510 0.160 0.000 1.048 138 N CA 2.137 55.281 53.050 0.156 0.000 0.714 138 N CB -1.072 37.446 38.487 0.052 0.000 0.959 138 N HN 1.691 nan 8.380 nan 0.000 0.544 139 G N -1.483 107.470 108.800 0.255 0.000 2.284 139 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.230 139 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.230 139 G C 0.106 175.078 174.900 0.120 0.000 1.021 139 G CA 0.508 45.715 45.100 0.179 0.000 0.619 139 G HN 0.644 nan 8.290 nan 0.000 0.510 140 K N 1.090 121.540 120.400 0.083 0.000 2.183 140 K HA 0.570 4.889 4.320 -0.000 0.000 0.274 140 K C 0.565 177.199 176.600 0.057 0.000 1.009 140 K CA -0.849 55.477 56.287 0.064 0.000 0.888 140 K CB 0.700 33.206 32.500 0.009 0.000 1.078 140 K HN 0.287 nan 8.250 nan 0.000 0.459 141 R N 4.649 125.188 120.500 0.065 0.000 2.491 141 R HA 0.187 4.527 4.340 -0.000 0.000 0.283 141 R C 0.106 176.281 176.300 -0.207 0.000 1.072 141 R CA -0.117 55.875 56.100 -0.181 0.000 1.048 141 R CB 0.315 30.537 30.300 -0.130 0.000 0.983 141 R HN 0.676 nan 8.270 nan 0.000 0.450 142 I N -0.078 120.309 120.570 -0.305 0.000 3.170 142 I HA 0.661 4.831 4.170 -0.000 0.000 0.312 142 I C -1.319 174.701 176.117 -0.162 0.000 1.085 142 I CA -1.210 59.986 61.300 -0.174 0.000 0.999 142 I CB 2.326 40.263 38.000 -0.105 0.000 1.233 142 I HN 0.693 nan 8.210 nan 0.000 0.467 143 K N 1.526 121.869 120.400 -0.096 0.000 2.610 143 K HA 0.507 4.826 4.320 -0.000 0.000 0.278 143 K C -1.074 175.499 176.600 -0.044 0.000 0.964 143 K CA -1.009 55.232 56.287 -0.076 0.000 0.859 143 K CB 1.717 34.172 32.500 -0.075 0.000 1.434 143 K HN 0.649 nan 8.250 nan 0.000 0.410 144 V N -0.883 119.013 119.914 -0.031 0.000 3.051 144 V HA 0.241 4.361 4.120 -0.000 0.000 0.306 144 V C 0.268 176.354 176.094 -0.014 0.000 1.083 144 V CA -0.496 61.798 62.300 -0.011 0.000 1.104 144 V CB 0.290 32.116 31.823 0.005 0.000 1.027 144 V HN 0.903 nan 8.190 nan 0.000 0.483 145 K N 1.123 121.519 120.400 -0.007 0.000 2.219 145 K HA 0.210 4.530 4.320 -0.000 0.000 0.258 145 K C 0.461 177.056 176.600 -0.009 0.000 1.008 145 K CA 0.268 56.546 56.287 -0.014 0.000 0.928 145 K CB 0.764 33.254 32.500 -0.017 0.000 0.983 145 K HN 0.770 nan 8.250 nan 0.000 0.484 146 D N 1.082 121.471 120.400 -0.018 0.000 2.137 146 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 146 D C 0.257 176.546 176.300 -0.019 0.000 0.970 146 D CA 0.475 54.464 54.000 -0.019 0.000 0.837 146 D CB -0.108 40.675 40.800 -0.027 0.000 0.981 146 D HN 0.696 nan 8.370 nan 0.000 0.475 147 N N 1.015 119.698 118.700 -0.027 0.000 2.151 147 N HA -0.208 4.531 4.740 -0.000 0.000 0.265 147 N C 0.193 175.695 175.510 -0.013 0.000 1.254 147 N CA 1.122 54.151 53.050 -0.036 0.000 0.823 147 N CB 0.543 39.004 38.487 -0.042 0.000 1.061 147 N HN 0.603 nan 8.380 nan 0.000 0.472 148 E N 0.615 120.800 120.200 -0.024 0.000 2.630 148 E HA 0.046 4.396 4.350 -0.000 0.000 0.218 148 E C -0.449 176.141 176.600 -0.016 0.000 0.977 148 E CA -0.635 55.761 56.400 -0.007 0.000 1.038 148 E CB 0.028 29.724 29.700 -0.005 0.000 1.051 148 E HN 0.379 nan 8.360 nan 0.000 0.487 149 S N 1.160 116.847 115.700 -0.023 0.000 2.439 149 S HA 0.169 4.638 4.470 -0.000 0.000 0.282 149 S C 0.941 175.560 174.600 0.031 0.000 1.170 149 S CA -0.616 57.586 58.200 0.003 0.000 1.054 149 S CB 0.582 63.782 63.200 -0.000 0.000 0.956 149 S HN 0.228 nan 8.310 nan 0.000 0.490 150 L N 6.023 127.219 121.223 -0.044 0.000 2.042 150 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 150 L C 2.546 179.373 176.870 -0.072 0.000 1.076 150 L CA 2.044 56.816 54.840 -0.115 0.000 0.749 150 L CB -0.742 41.131 42.059 -0.311 0.000 0.893 150 L HN 0.843 nan 8.230 nan 0.000 0.432 151 K N -1.958 118.408 120.400 -0.057 0.000 2.360 151 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 151 K C 1.403 177.902 176.600 -0.169 0.000 1.046 151 K CA 1.661 57.871 56.287 -0.129 0.000 0.945 151 K CB -0.304 32.097 32.500 -0.165 0.000 0.750 151 K HN 0.377 nan 8.250 nan 0.000 0.464 152 H N 0.218 119.253 119.070 -0.057 0.000 2.654 152 H HA 0.349 4.905 4.556 -0.000 0.000 0.264 152 H C 0.361 175.681 175.328 -0.014 0.000 0.954 152 H CA 0.267 56.294 56.048 -0.035 0.000 1.199 152 H CB 0.563 30.306 29.762 -0.033 0.000 1.446 152 H HN 0.340 nan 8.280 nan 0.000 0.516 153 A N 1.020 123.902 122.820 0.103 0.000 2.483 153 A HA 0.479 4.799 4.320 -0.000 0.000 0.238 153 A C 0.914 178.572 177.584 0.123 0.000 1.070 153 A CA 0.424 52.519 52.037 0.097 0.000 0.770 153 A CB -0.109 18.938 19.000 0.080 0.000 1.008 153 A HN 0.420 nan 8.150 nan 0.000 0.497 154 G N 0.017 108.926 108.800 0.183 0.000 2.417 154 G HA2 0.554 4.514 3.960 -0.000 0.000 0.320 154 G HA3 0.554 4.514 3.960 -0.000 0.000 0.320 154 G C -1.047 174.094 174.900 0.403 0.000 1.204 154 G CA -0.301 44.994 45.100 0.325 0.000 0.923 154 G HN 0.838 nan 8.290 nan 0.000 0.466 155 V N 2.286 122.391 119.914 0.319 0.000 2.709 155 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 155 V C 0.115 176.232 176.094 0.039 0.000 1.062 155 V CA -0.784 61.637 62.300 0.202 0.000 0.901 155 V CB 1.869 33.826 31.823 0.224 0.000 1.003 155 V HN 0.846 nan 8.190 nan 0.000 0.425 156 V N 2.626 122.462 119.914 -0.129 0.000 2.630 156 V HA 0.852 4.972 4.120 -0.000 0.000 0.305 156 V C -0.823 175.277 176.094 0.010 0.000 1.046 156 V CA -0.671 61.469 62.300 -0.268 0.000 0.934 156 V CB 1.232 32.718 31.823 -0.560 0.000 1.003 156 V HN 0.942 nan 8.190 nan 0.000 0.451 157 Y N 0.491 120.751 120.300 -0.067 0.000 2.644 157 Y HA 1.030 5.579 4.550 -0.000 0.000 0.338 157 Y C -0.167 175.680 175.900 -0.088 0.000 1.119 157 Y CA -0.852 57.253 58.100 0.008 0.000 1.060 157 Y CB 1.894 40.482 38.460 0.214 0.000 1.294 157 Y HN 1.171 nan 8.280 nan 0.000 0.472 158 G N 1.184 110.035 108.800 0.086 0.000 2.617 158 G HA2 0.504 4.464 3.960 -0.000 0.000 0.305 158 G HA3 0.504 4.464 3.960 -0.000 0.000 0.305 158 G C -2.078 172.842 174.900 0.032 0.000 1.436 158 G CA -0.882 44.124 45.100 -0.155 0.000 1.036 158 G HN 0.972 nan 8.290 nan 0.000 0.589 159 F N 1.206 121.160 119.950 0.005 0.000 2.588 159 F HA 0.893 5.420 4.527 -0.000 0.000 0.310 159 F C -2.312 173.413 175.800 -0.126 0.000 1.082 159 F CA -2.684 55.208 58.000 -0.180 0.000 0.929 159 F CB 1.572 40.200 39.000 -0.619 0.000 1.254 159 F HN 0.395 nan 8.300 nan 0.000 0.455 160 P HA 0.264 nan 4.420 nan 0.000 0.276 160 P C -0.700 176.697 177.300 0.162 0.000 1.244 160 P CA -0.256 62.898 63.100 0.089 0.000 0.801 160 P CB 1.938 33.686 31.700 0.079 0.000 1.006 164 R N 1.581 122.152 120.500 0.119 0.000 2.073 164 R HA 0.101 4.441 4.340 -0.000 0.000 0.229 164 R C 0.805 177.130 176.300 0.041 0.000 1.120 164 R CA 1.022 57.168 56.100 0.076 0.000 0.967 164 R CB -0.121 30.229 30.300 0.084 0.000 0.862 164 R HN 0.702 nan 8.270 nan 0.000 0.436 165 R N 0.385 120.907 120.500 0.037 0.000 2.674 165 R HA 0.236 4.576 4.340 -0.000 0.000 0.266 165 R C -0.777 175.434 176.300 -0.147 0.000 1.016 165 R CA -0.864 55.189 56.100 -0.078 0.000 1.062 165 R CB 0.358 30.565 30.300 -0.154 0.000 1.142 165 R HN -0.028 nan 8.270 nan 0.000 0.517 166 D N 0.985 121.269 120.400 -0.193 0.000 2.531 166 D HA -0.090 4.550 4.640 -0.000 0.000 0.239 166 D C 1.036 177.141 176.300 -0.324 0.000 1.144 166 D CA 0.013 53.892 54.000 -0.201 0.000 0.869 166 D CB 0.789 41.484 40.800 -0.176 0.000 1.160 166 D HN 0.530 nan 8.370 nan 0.000 0.484 167 I N 4.169 124.614 120.570 -0.208 0.000 2.315 167 I HA -0.326 3.843 4.170 -0.000 0.000 0.251 167 I C 2.399 178.314 176.117 -0.336 0.000 1.125 167 I CA 1.997 63.169 61.300 -0.214 0.000 1.392 167 I CB -0.506 37.443 38.000 -0.085 0.000 1.065 167 I HN 0.532 nan 8.210 nan 0.000 0.424 168 S N 0.595 116.130 115.700 -0.276 0.000 2.387 168 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 168 S C 2.128 176.502 174.600 -0.376 0.000 1.035 168 S CA 1.864 59.904 58.200 -0.268 0.000 1.014 168 S CB -1.316 61.768 63.200 -0.193 0.000 0.836 168 S HN 0.598 nan 8.310 nan 0.000 0.466 169 I N -0.027 120.253 120.570 -0.484 0.000 2.208 169 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 169 I C 2.349 178.052 176.117 -0.691 0.000 1.097 169 I CA 1.610 62.564 61.300 -0.577 0.000 1.363 169 I CB -0.493 37.096 38.000 -0.684 0.000 1.051 169 I HN 0.269 nan 8.210 nan 0.000 0.413 170 Y N 0.504 120.421 120.300 -0.639 0.000 2.263 170 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 170 Y C 2.369 177.845 175.900 -0.706 0.000 1.130 170 Y CA 0.714 58.264 58.100 -0.917 0.000 1.179 170 Y CB -0.804 36.736 38.460 -1.534 0.000 0.998 170 Y HN 0.054 nan 8.280 nan 0.000 0.532 171 L N -0.201 120.750 121.223 -0.452 0.000 2.131 171 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 171 L C 2.148 178.881 176.870 -0.227 0.000 1.092 171 L CA 1.178 55.860 54.840 -0.264 0.000 0.759 171 L CB -0.455 41.472 42.059 -0.220 0.000 0.903 171 L HN 0.320 nan 8.230 nan 0.000 0.435 172 N N 0.279 118.719 118.700 -0.432 0.000 2.216 172 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 172 N C 1.934 176.953 175.510 -0.818 0.000 1.017 172 N CA 1.139 53.753 53.050 -0.727 0.000 0.861 172 N CB 0.155 37.973 38.487 -1.115 0.000 0.986 172 N HN 0.334 nan 8.380 nan 0.000 0.428 173 I N 0.198 120.439 120.570 -0.548 0.000 2.353 173 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 173 I C 2.169 178.252 176.117 -0.055 0.000 1.119 173 I CA 0.690 61.866 61.300 -0.207 0.000 1.417 173 I CB -0.233 37.733 38.000 -0.057 0.000 1.078 173 I HN 0.024 nan 8.210 nan 0.000 0.421 174 F N 2.816 122.660 119.950 -0.176 0.000 2.084 174 F HA -0.261 4.266 4.527 -0.000 0.000 0.296 174 F C 2.629 178.402 175.800 -0.045 0.000 1.111 174 F CA 1.987 59.905 58.000 -0.136 0.000 1.224 174 F CB -0.325 38.536 39.000 -0.231 0.000 0.991 174 F HN -0.072 nan 8.300 nan 0.000 0.471 175 K N -0.050 120.309 120.400 -0.069 0.000 2.032 175 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 175 K C 1.647 178.268 176.600 0.035 0.000 1.048 175 K CA 2.138 58.405 56.287 -0.034 0.000 0.927 175 K CB -0.879 31.659 32.500 0.063 0.000 0.712 175 K HN 0.206 nan 8.250 nan 0.000 0.441 176 D N 1.022 121.436 120.400 0.024 0.000 2.092 176 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 176 D C 2.120 178.549 176.300 0.215 0.000 0.994 176 D CA 1.553 55.627 54.000 0.124 0.000 0.828 176 D CB -0.310 40.578 40.800 0.148 0.000 0.963 176 D HN 0.101 nan 8.370 nan 0.000 0.450 177 V N 0.676 120.671 119.914 0.134 0.000 2.407 177 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 177 V C 2.130 178.334 176.094 0.185 0.000 1.055 177 V CA 1.164 63.643 62.300 0.299 0.000 1.049 177 V CB -0.588 31.330 31.823 0.159 0.000 0.662 177 V HN 0.121 nan 8.190 nan 0.000 0.455 178 F N 0.103 119.900 119.950 -0.256 0.000 2.161 178 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 178 F C 2.210 177.954 175.800 -0.092 0.000 1.089 178 F CA 1.817 59.603 58.000 -0.358 0.000 1.282 178 F CB -0.453 38.072 39.000 -0.791 0.000 1.010 178 F HN 0.270 nan 8.300 nan 0.000 0.485 179 Y N 0.574 120.823 120.300 -0.085 0.000 2.395 179 Y HA -0.054 4.496 4.550 -0.000 0.000 0.293 179 Y C 2.103 177.926 175.900 -0.128 0.000 1.123 179 Y CA 1.430 59.454 58.100 -0.127 0.000 1.227 179 Y CB -0.102 38.357 38.460 -0.000 0.000 1.012 179 Y HN 0.036 nan 8.280 nan 0.000 0.552 180 E N -0.146 120.115 120.200 0.102 0.000 2.127 180 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 180 E C 0.807 177.307 176.600 -0.165 0.000 0.964 180 E CA 0.831 57.199 56.400 -0.052 0.000 0.832 180 E CB -0.704 28.872 29.700 -0.207 0.000 0.790 180 E HN 0.233 nan 8.360 nan 0.000 0.465 181 V N -0.824 119.028 119.914 -0.104 0.000 3.003 181 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 181 V C 1.515 177.537 176.094 -0.119 0.000 1.078 181 V CA 0.232 62.484 62.300 -0.080 0.000 1.083 181 V CB 1.032 32.881 31.823 0.043 0.000 1.039 181 V HN 0.157 nan 8.190 nan 0.000 0.481 182 G N 1.925 110.681 108.800 -0.073 0.000 2.422 182 G HA2 0.167 4.127 3.960 -0.000 0.000 0.218 182 G HA3 0.167 4.127 3.960 -0.000 0.000 0.218 182 G C 0.645 175.514 174.900 -0.051 0.000 1.146 182 G CA 1.119 46.165 45.100 -0.090 0.000 0.769 182 G HN 1.623 nan 8.290 nan 0.000 0.547 186 R N 2.190 122.408 120.500 -0.470 0.000 2.547 186 R HA 0.372 4.712 4.340 -0.000 0.000 0.280 186 R C -1.768 174.343 176.300 -0.315 0.000 1.630 186 R CA -1.257 54.447 56.100 -0.659 0.000 1.470 186 R CB 0.673 30.466 30.300 -0.845 0.000 1.178 186 R HN 0.254 nan 8.270 nan 0.000 0.591 187 P HA 0.110 nan 4.420 nan 0.000 0.221 187 P C 0.475 177.815 177.300 0.067 0.000 1.150 187 P CA 1.254 64.360 63.100 0.009 0.000 0.800 187 P CB 0.484 32.168 31.700 -0.026 0.000 0.787 188 G N -1.578 107.182 108.800 -0.067 0.000 2.134 188 G HA2 0.024 3.984 3.960 -0.000 0.000 0.209 188 G HA3 0.024 3.984 3.960 -0.000 0.000 0.209 188 G C 0.214 175.125 174.900 0.018 0.000 0.993 188 G CA -0.301 44.781 45.100 -0.029 0.000 0.669 188 G HN 0.711 nan 8.290 nan 0.000 0.519 189 A N -0.827 121.988 122.820 -0.008 0.000 2.741 189 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 189 A C 1.067 178.629 177.584 -0.036 0.000 1.153 189 A CA 1.043 53.089 52.037 0.015 0.000 0.816 189 A CB 0.331 19.375 19.000 0.073 0.000 1.396 189 A HN 1.848 nan 8.150 nan 0.000 0.407 190 A N 1.572 124.360 122.820 -0.054 0.000 1.940 190 A HA -0.019 4.301 4.320 -0.000 0.000 0.221 190 A C 2.386 179.922 177.584 -0.080 0.000 1.190 190 A CA 2.942 54.928 52.037 -0.084 0.000 0.647 190 A CB -0.676 18.271 19.000 -0.089 0.000 0.821 190 A HN 2.014 nan 8.150 nan 0.000 0.457 191 A N -0.971 121.824 122.820 -0.040 0.000 1.933 191 A HA 0.029 4.348 4.320 -0.000 0.000 0.218 191 A C 2.194 179.718 177.584 -0.099 0.000 1.175 191 A CA 1.863 53.876 52.037 -0.040 0.000 0.628 191 A CB -0.748 18.270 19.000 0.029 0.000 0.814 191 A HN 0.512 nan 8.150 nan 0.000 0.444 192 V N 0.370 120.224 119.914 -0.101 0.000 2.488 192 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 192 V C 1.969 177.956 176.094 -0.178 0.000 1.046 192 V CA 1.840 64.039 62.300 -0.169 0.000 1.053 192 V CB -0.759 30.986 31.823 -0.130 0.000 0.679 192 V HN 0.457 nan 8.190 nan 0.000 0.458 193 D N 0.306 120.623 120.400 -0.138 0.000 2.144 193 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 193 D C 1.993 178.226 176.300 -0.112 0.000 0.984 193 D CA 1.042 54.961 54.000 -0.135 0.000 0.834 193 D CB -0.164 40.541 40.800 -0.159 0.000 0.955 193 D HN 0.254 nan 8.370 nan 0.000 0.465 194 L N 0.708 121.851 121.223 -0.133 0.000 2.056 194 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 194 L C 1.155 177.928 176.870 -0.163 0.000 1.078 194 L CA 0.660 55.423 54.840 -0.128 0.000 0.749 194 L CB -0.338 41.642 42.059 -0.133 0.000 0.901 194 L HN 0.055 nan 8.230 nan 0.000 0.433 198 A N 0.292 123.100 122.820 -0.019 0.000 1.972 198 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 198 A C 1.821 179.404 177.584 -0.001 0.000 1.169 198 A CA 2.340 54.366 52.037 -0.018 0.000 0.635 198 A CB -0.308 18.673 19.000 -0.032 0.000 0.810 198 A HN 0.721 nan 8.150 nan 0.000 0.446 199 E N -1.023 119.190 120.200 0.023 0.000 2.435 199 E HA 0.209 4.559 4.350 -0.000 0.000 0.195 199 E C 0.996 177.593 176.600 -0.004 0.000 1.029 199 E CA 0.565 56.994 56.400 0.049 0.000 0.865 199 E CB -0.285 29.498 29.700 0.138 0.000 0.833 199 E HN 0.720 nan 8.360 nan 0.000 0.510 200 G N 0.865 109.657 108.800 -0.013 0.000 2.149 200 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 200 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 200 G C 0.566 175.417 174.900 -0.081 0.000 1.018 200 G CA 0.443 45.524 45.100 -0.032 0.000 0.728 200 G HN 0.373 nan 8.290 nan 0.000 0.508 201 I N -1.507 118.986 120.570 -0.128 0.000 2.628 201 I HA 0.311 4.481 4.170 -0.000 0.000 0.255 201 I C 0.741 176.532 176.117 -0.544 0.000 1.119 201 I CA 0.627 61.720 61.300 -0.345 0.000 1.448 201 I CB 0.115 37.877 38.000 -0.396 0.000 1.133 201 I HN 0.151 nan 8.210 nan 0.000 0.438 202 F N 0.334 120.284 119.950 -0.000 0.000 2.495 202 F HA 0.210 4.737 4.527 -0.000 0.000 0.327 202 F C 0.793 176.608 175.800 0.026 0.000 1.103 202 F CA -0.755 57.256 58.000 0.019 0.000 0.949 202 F CB 1.411 40.422 39.000 0.017 0.000 1.142 202 F HN -0.176 nan 8.300 nan 0.000 0.457 203 D N 1.084 121.618 120.400 0.222 0.000 2.178 203 D HA 0.135 4.775 4.640 -0.000 0.000 0.201 203 D C 0.902 177.299 176.300 0.162 0.000 0.980 203 D CA 1.371 55.462 54.000 0.152 0.000 0.842 203 D CB 0.223 41.106 40.800 0.138 0.000 0.948 203 D HN 0.662 nan 8.370 nan 0.000 0.472 208 F N 2.333 122.245 119.950 -0.064 0.000 2.520 208 F HA 0.589 5.116 4.527 -0.000 0.000 0.322 208 F C 0.591 176.344 175.800 -0.078 0.000 1.103 208 F CA -0.464 57.484 58.000 -0.087 0.000 0.926 208 F CB 1.774 40.595 39.000 -0.298 0.000 1.154 208 F HN 0.561 nan 8.300 nan 0.000 0.453 212 P HA -0.138 nan 4.420 nan 0.000 0.218 212 P C 0.547 177.723 177.300 -0.206 0.000 1.148 212 P CA 1.434 64.298 63.100 -0.394 0.000 0.822 212 P CB 0.032 31.594 31.700 -0.231 0.000 0.784 213 W N -0.043 121.358 121.300 0.169 0.000 3.077 213 W HA 0.171 4.831 4.660 -0.000 0.000 0.245 213 W C 0.917 177.505 176.519 0.116 0.000 1.316 213 W CA 0.142 57.622 57.345 0.224 0.000 1.537 213 W CB -1.342 28.278 29.460 0.267 0.000 1.131 213 W HN -0.184 nan 8.180 nan 0.000 0.695 214 D N 1.470 121.819 120.400 -0.085 0.000 2.240 214 D HA -0.031 4.609 4.640 -0.000 0.000 0.206 214 D C 2.099 178.380 176.300 -0.032 0.000 0.963 214 D CA 1.684 55.676 54.000 -0.013 0.000 0.863 214 D CB -0.048 40.673 40.800 -0.132 0.000 0.973 214 D HN 0.532 nan 8.370 nan 0.000 0.501 215 I N -3.335 117.171 120.570 -0.106 0.000 4.327 215 I HA 0.179 4.349 4.170 -0.000 0.000 0.331 215 I C 1.402 177.437 176.117 -0.137 0.000 1.348 215 I CA 0.014 61.233 61.300 -0.134 0.000 1.152 215 I CB 0.363 38.236 38.000 -0.212 0.000 1.151 215 I HN -0.342 nan 8.210 nan 0.000 0.410 216 T N 2.044 116.535 114.554 -0.106 0.000 2.684 216 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 216 T C 2.157 176.854 174.700 -0.004 0.000 1.036 216 T CA 2.253 64.297 62.100 -0.093 0.000 1.148 216 T CB -0.236 68.576 68.868 -0.093 0.000 0.863 216 T HN 0.569 nan 8.240 nan 0.000 0.436 217 A N 1.466 124.333 122.820 0.078 0.000 1.858 217 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 217 A C 2.687 180.306 177.584 0.058 0.000 1.190 217 A CA 1.819 53.922 52.037 0.110 0.000 0.617 217 A CB -1.433 17.672 19.000 0.175 0.000 0.827 217 A HN 0.515 nan 8.150 nan 0.000 0.443 218 G N -0.713 108.097 108.800 0.016 0.000 2.462 218 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 218 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 218 G C 1.426 176.276 174.900 -0.084 0.000 1.121 218 G CA 1.199 46.278 45.100 -0.034 0.000 0.758 218 G HN 0.394 nan 8.290 nan 0.000 0.559 219 L N 0.437 121.580 121.223 -0.134 0.000 2.072 219 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 219 L C 2.967 179.774 176.870 -0.106 0.000 1.079 219 L CA 1.030 55.725 54.840 -0.243 0.000 0.752 219 L CB -0.383 41.436 42.059 -0.400 0.000 0.906 219 L HN 0.079 nan 8.230 nan 0.000 0.436 220 V N -0.144 119.754 119.914 -0.027 0.000 2.287 220 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 220 V C 2.448 178.567 176.094 0.043 0.000 1.053 220 V CA 2.219 64.542 62.300 0.037 0.000 1.027 220 V CB -0.463 31.402 31.823 0.071 0.000 0.646 220 V HN 0.366 nan 8.190 nan 0.000 0.447 221 I N -0.522 120.073 120.570 0.042 0.000 2.091 221 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 221 I C 2.483 178.599 176.117 -0.001 0.000 1.061 221 I CA 1.834 63.156 61.300 0.036 0.000 1.317 221 I CB -0.556 37.481 38.000 0.062 0.000 1.031 221 I HN 0.315 nan 8.210 nan 0.000 0.401 222 L N 1.221 122.434 121.223 -0.017 0.000 2.021 222 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 222 L C 2.527 179.411 176.870 0.023 0.000 1.074 222 L CA 2.062 56.895 54.840 -0.012 0.000 0.760 222 L CB -0.653 41.388 42.059 -0.031 0.000 0.889 222 L HN 0.122 nan 8.230 nan 0.000 0.433 223 K N -0.985 119.451 120.400 0.060 0.000 2.063 223 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 223 K C 1.936 178.552 176.600 0.026 0.000 1.048 223 K CA 1.546 57.885 56.287 0.087 0.000 0.928 223 K CB -0.070 32.520 32.500 0.150 0.000 0.713 223 K HN 0.365 nan 8.250 nan 0.000 0.442 224 E N -0.203 120.001 120.200 0.006 0.000 2.347 224 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 224 E C 1.466 178.021 176.600 -0.076 0.000 1.008 224 E CA 0.763 57.145 56.400 -0.030 0.000 0.852 224 E CB 0.150 29.829 29.700 -0.035 0.000 0.783 224 E HN 0.388 nan 8.360 nan 0.000 0.505 225 A N -0.135 122.644 122.820 -0.067 0.000 2.208 225 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 225 A C 1.575 179.125 177.584 -0.056 0.000 1.161 225 A CA 0.991 52.977 52.037 -0.084 0.000 0.782 225 A CB -0.028 18.933 19.000 -0.064 0.000 0.816 225 A HN 0.241 nan 8.150 nan 0.000 0.477 226 G N -1.963 106.816 108.800 -0.036 0.000 2.134 226 G HA2 0.034 3.994 3.960 -0.000 0.000 0.209 226 G HA3 0.034 3.994 3.960 -0.000 0.000 0.209 226 G C 0.552 175.442 174.900 -0.017 0.000 0.993 226 G CA 0.080 45.163 45.100 -0.029 0.000 0.669 226 G HN 1.289 nan 8.290 nan 0.000 0.519 227 G N -1.043 107.759 108.800 0.003 0.000 2.476 227 G HA2 0.704 4.663 3.960 -0.000 0.000 0.286 227 G HA3 0.704 4.663 3.960 -0.000 0.000 0.286 227 G C -0.101 174.809 174.900 0.015 0.000 1.177 227 G CA 0.034 45.148 45.100 0.023 0.000 0.870 227 G HN 0.978 nan 8.290 nan 0.000 0.528 228 V N 0.979 120.880 119.914 -0.022 0.000 2.667 228 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 228 V C -0.611 175.441 176.094 -0.070 0.000 1.048 228 V CA -0.599 61.594 62.300 -0.177 0.000 0.928 228 V CB 1.021 32.618 31.823 -0.377 0.000 1.004 228 V HN 0.862 nan 8.190 nan 0.000 0.444 229 Y N 0.179 120.357 120.300 -0.203 0.000 2.581 229 Y HA 0.784 5.334 4.550 -0.000 0.000 0.337 229 Y C -0.807 175.143 175.900 0.084 0.000 1.108 229 Y CA -1.028 57.087 58.100 0.025 0.000 1.033 229 Y CB 1.686 40.146 38.460 -0.001 0.000 1.318 229 Y HN 0.411 nan 8.280 nan 0.000 0.459 230 T N 4.329 119.155 114.554 0.453 0.000 2.809 230 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 230 T C -1.470 173.365 174.700 0.226 0.000 0.992 230 T CA -0.391 61.877 62.100 0.280 0.000 0.957 230 T CB 0.992 69.999 68.868 0.232 0.000 0.942 230 T HN 0.618 nan 8.240 nan 0.000 0.439 231 L N 4.810 126.143 121.223 0.184 0.000 2.282 231 L HA 0.585 4.925 4.340 -0.000 0.000 0.288 231 L C -0.624 176.261 176.870 0.024 0.000 1.033 231 L CA -0.389 54.500 54.840 0.083 0.000 0.807 231 L CB 1.413 43.515 42.059 0.071 0.000 1.209 231 L HN 0.411 nan 8.230 nan 0.000 0.423 232 V N 5.227 125.146 119.914 0.007 0.000 2.370 232 V HA 0.902 5.022 4.120 -0.000 0.000 0.283 232 V C 0.617 176.710 176.094 -0.001 0.000 1.023 232 V CA 0.407 62.717 62.300 0.016 0.000 0.857 232 V CB 0.475 32.330 31.823 0.054 0.000 0.985 232 V HN 1.038 nan 8.190 nan 0.000 0.443 233 G N 5.010 113.805 108.800 -0.009 0.000 2.451 233 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.208 233 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.208 233 G C -0.665 174.208 174.900 -0.045 0.000 1.248 233 G CA -0.722 44.368 45.100 -0.016 0.000 0.989 233 G HN 0.557 nan 8.290 nan 0.000 0.559 234 E N 1.625 121.796 120.200 -0.049 0.000 2.152 234 E HA 0.368 4.718 4.350 -0.000 0.000 0.285 234 E C -1.479 175.020 176.600 -0.168 0.000 1.043 234 E CA -1.667 54.691 56.400 -0.071 0.000 0.839 234 E CB 1.394 31.088 29.700 -0.009 0.000 1.069 234 E HN 0.126 nan 8.360 nan 0.000 0.399 235 P HA -0.144 nan 4.420 nan 0.000 0.217 235 P C 0.248 177.124 177.300 -0.707 0.000 1.148 235 P CA 1.259 64.010 63.100 -0.582 0.000 0.834 235 P CB 0.117 31.316 31.700 -0.836 0.000 0.783 236 F N -1.902 117.985 119.950 -0.105 0.000 2.684 236 F HA 0.450 4.976 4.527 -0.000 0.000 0.298 236 F C 1.457 177.242 175.800 -0.025 0.000 1.120 236 F CA -0.436 57.512 58.000 -0.088 0.000 1.332 236 F CB -0.104 38.921 39.000 0.042 0.000 0.986 236 F HN -0.181 nan 8.300 nan 0.000 0.524 237 G N -0.546 108.269 108.800 0.026 0.000 3.222 237 G HA2 0.524 4.484 3.960 -0.000 0.000 0.263 237 G HA3 0.524 4.484 3.960 -0.000 0.000 0.263 237 G C -1.155 173.701 174.900 -0.073 0.000 1.312 237 G CA -0.653 44.455 45.100 0.014 0.000 0.934 237 G HN -0.230 nan 8.290 nan 0.000 0.577 238 V N 1.476 121.360 119.914 -0.049 0.000 2.529 238 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 238 V C 0.630 176.691 176.094 -0.055 0.000 1.028 238 V CA 0.498 62.760 62.300 -0.064 0.000 1.074 238 V CB 0.069 31.884 31.823 -0.013 0.000 0.958 238 V HN 1.015 nan 8.190 nan 0.000 0.481 239 S N 3.063 118.715 115.700 -0.080 0.000 2.685 239 S HA 0.725 5.195 4.470 -0.000 0.000 0.282 239 S C -1.428 173.146 174.600 -0.042 0.000 1.159 239 S CA -1.117 57.046 58.200 -0.061 0.000 0.833 239 S CB 2.358 65.489 63.200 -0.115 0.000 1.151 239 S HN 0.613 nan 8.310 nan 0.000 0.485 240 D N 0.129 120.515 120.400 -0.023 0.000 2.481 240 D HA 0.667 5.307 4.640 -0.000 0.000 0.244 240 D C -1.230 174.994 176.300 -0.126 0.000 1.057 240 D CA -0.337 53.633 54.000 -0.051 0.000 0.848 240 D CB 1.904 42.783 40.800 0.132 0.000 1.388 240 D HN 0.555 nan 8.370 nan 0.000 0.475 241 I N 1.773 122.201 120.570 -0.237 0.000 2.465 241 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 241 I C -1.741 174.254 176.117 -0.204 0.000 1.014 241 I CA -0.573 60.619 61.300 -0.181 0.000 1.093 241 I CB 1.156 39.033 38.000 -0.205 0.000 1.267 241 I HN 0.454 nan 8.210 nan 0.000 0.431 242 I N 7.912 128.440 120.570 -0.069 0.000 2.448 242 I HA 0.736 4.906 4.170 -0.000 0.000 0.281 242 I C -0.450 175.747 176.117 0.134 0.000 1.027 242 I CA -0.371 60.904 61.300 -0.041 0.000 1.111 242 I CB 1.375 39.326 38.000 -0.082 0.000 1.236 242 I HN 0.768 nan 8.210 nan 0.000 0.452 243 A N 4.465 127.353 122.820 0.114 0.000 2.515 243 A HA 1.037 5.356 4.320 -0.000 0.000 0.296 243 A C -0.270 177.409 177.584 0.158 0.000 1.094 243 A CA -0.254 51.903 52.037 0.200 0.000 0.718 243 A CB 2.050 21.119 19.000 0.115 0.000 1.307 243 A HN 0.861 nan 8.150 nan 0.000 0.408 244 G N 0.340 109.243 108.800 0.172 0.000 2.344 244 G HA2 0.449 4.409 3.960 -0.000 0.000 0.282 244 G HA3 0.449 4.409 3.960 -0.000 0.000 0.282 244 G C -0.899 174.071 174.900 0.117 0.000 1.281 244 G CA -0.185 44.997 45.100 0.137 0.000 0.877 244 G HN 1.514 nan 8.290 nan 0.000 0.494 245 N N 0.296 119.057 118.700 0.101 0.000 2.294 245 N HA 0.242 4.982 4.740 -0.000 0.000 0.248 245 N C 1.262 176.827 175.510 0.092 0.000 1.300 245 N CA 0.232 53.323 53.050 0.069 0.000 0.925 245 N CB 0.794 39.313 38.487 0.055 0.000 1.188 245 N HN 0.744 nan 8.380 nan 0.000 0.512 246 K N -0.731 119.702 120.400 0.056 0.000 2.009 246 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 246 K C 1.879 178.558 176.600 0.131 0.000 1.049 246 K CA 1.694 58.022 56.287 0.068 0.000 0.929 246 K CB -0.646 31.873 32.500 0.031 0.000 0.714 246 K HN 0.624 nan 8.250 nan 0.000 0.440 247 A N 1.548 124.430 122.820 0.103 0.000 1.859 247 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 247 A C 2.071 179.763 177.584 0.180 0.000 1.209 247 A CA 1.644 53.749 52.037 0.115 0.000 0.639 247 A CB -0.883 18.159 19.000 0.069 0.000 0.835 247 A HN 0.299 nan 8.150 nan 0.000 0.450 248 L N -0.590 120.742 121.223 0.183 0.000 2.083 248 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 248 L C 2.551 179.561 176.870 0.233 0.000 1.083 248 L CA 2.307 57.291 54.840 0.240 0.000 0.752 248 L CB -1.635 40.547 42.059 0.204 0.000 0.899 248 L HN 0.737 nan 8.230 nan 0.000 0.433 249 H N 0.116 119.259 119.070 0.121 0.000 2.387 249 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 249 H C 1.485 176.861 175.328 0.080 0.000 1.090 249 H CA 1.608 57.709 56.048 0.088 0.000 1.332 249 H CB 0.308 30.108 29.762 0.064 0.000 1.386 249 H HN 0.291 nan 8.280 nan 0.000 0.516 250 D N 0.009 120.545 120.400 0.226 0.000 2.149 250 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 250 D C 2.053 178.406 176.300 0.089 0.000 0.972 250 D CA 0.594 54.686 54.000 0.154 0.000 0.835 250 D CB -0.596 40.316 40.800 0.186 0.000 0.966 250 D HN 0.313 nan 8.370 nan 0.000 0.476 251 F N 1.652 121.613 119.950 0.017 0.000 2.060 251 F HA -0.072 4.455 4.527 -0.000 0.000 0.295 251 F C 2.207 178.011 175.800 0.007 0.000 1.120 251 F CA 1.017 59.028 58.000 0.018 0.000 1.205 251 F CB -0.577 38.446 39.000 0.039 0.000 0.986 251 F HN -0.171 nan 8.300 nan 0.000 0.470 252 I N -0.018 120.410 120.570 -0.237 0.000 2.151 252 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 252 I C 2.426 178.395 176.117 -0.246 0.000 1.080 252 I CA 1.432 62.560 61.300 -0.286 0.000 1.339 252 I CB -0.671 37.291 38.000 -0.062 0.000 1.039 252 I HN 0.273 nan 8.210 nan 0.000 0.409 253 L N 0.698 121.768 121.223 -0.255 0.000 2.042 253 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 253 L C 2.580 179.361 176.870 -0.149 0.000 1.076 253 L CA 1.886 56.594 54.840 -0.218 0.000 0.749 253 L CB -0.875 40.976 42.059 -0.347 0.000 0.893 253 L HN 0.296 nan 8.230 nan 0.000 0.432 254 Q N -0.613 119.090 119.800 -0.161 0.000 2.084 254 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 254 Q C 2.115 178.020 176.000 -0.158 0.000 0.978 254 Q CA 2.394 58.123 55.803 -0.124 0.000 0.844 254 Q CB -0.271 28.422 28.738 -0.074 0.000 0.898 254 Q HN 0.475 nan 8.270 nan 0.000 0.426 255 V N 1.524 121.290 119.914 -0.247 0.000 2.307 255 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 255 V C 2.635 178.718 176.094 -0.018 0.000 1.045 255 V CA 1.771 63.966 62.300 -0.176 0.000 1.024 255 V CB -1.277 30.369 31.823 -0.295 0.000 0.651 255 V HN 0.473 nan 8.190 nan 0.000 0.449 256 A N -0.204 122.616 122.820 0.001 0.000 1.892 256 A HA -0.299 4.020 4.320 -0.000 0.000 0.218 256 A C 2.222 179.829 177.584 0.039 0.000 1.188 256 A CA 2.259 54.356 52.037 0.100 0.000 0.631 256 A CB -0.550 18.527 19.000 0.129 0.000 0.822 256 A HN 0.528 nan 8.150 nan 0.000 0.447 257 K N -0.315 120.065 120.400 -0.034 0.000 2.442 257 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 257 K C 1.698 178.217 176.600 -0.136 0.000 1.044 257 K CA 1.219 57.467 56.287 -0.064 0.000 0.948 257 K CB -0.039 32.422 32.500 -0.066 0.000 0.762 257 K HN 0.496 nan 8.250 nan 0.000 0.472 258 K N -0.750 119.502 120.400 -0.246 0.000 2.305 258 K HA -0.000 4.319 4.320 -0.000 0.000 0.199 258 K C 0.075 176.308 176.600 -0.611 0.000 1.047 258 K CA 0.659 56.654 56.287 -0.486 0.000 0.976 258 K CB 0.269 32.313 32.500 -0.760 0.000 0.765 258 K HN 0.028 nan 8.250 nan 0.000 0.474 262 V N -0.793 119.125 119.914 0.006 0.000 2.638 262 V HA 1.055 5.175 4.120 -0.000 0.000 0.306 262 V C -0.619 175.476 176.094 0.003 0.000 1.052 262 V CA -0.088 62.219 62.300 0.013 0.000 0.885 262 V CB 1.332 33.164 31.823 0.015 0.000 0.999 262 V HN 1.101 nan 8.190 nan 0.000 0.424 263 A N 0.000 122.822 122.820 0.004 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 263 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486