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 1dwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRENILKAV KEARSLAKPR NFTQSLDLII NLKELDLSRP ENRLKEQVVL DATA SEQUENCE PNGRGKEPKI AVIAKGDLAA QAEEMGLTVI RQDELEELGK NKKMAKKIAN DATA SEQUENCE EHDFFIAQAD MMPLVGKTLG PVLGPRGKMP QPVPANANLT PLVERLKKTV DATA SEQUENCE LINTRDKPLF HVLVGNEKMS DEELAENIEA ILNTVSRKYE KGLYHVKSAY DATA SEQUENCE TKLTMGPPAQ IEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N -0.034 120.363 120.400 -0.005 0.000 2.181 2 D HA 0.406 5.046 4.640 0.000 0.000 0.248 2 D C 0.946 177.245 176.300 -0.003 0.000 1.020 2 D CA -0.550 53.449 54.000 -0.002 0.000 0.891 2 D CB 2.126 42.924 40.800 -0.002 0.000 1.187 2 D HN 0.073 nan 8.370 nan 0.000 0.443 3 R N 1.025 121.525 120.500 0.001 0.000 2.133 3 R HA -0.245 4.095 4.340 0.000 0.000 0.245 3 R C 1.540 177.839 176.300 -0.001 0.000 1.137 3 R CA 1.965 58.066 56.100 0.001 0.000 0.947 3 R CB -0.452 29.850 30.300 0.003 0.000 0.865 3 R HN 0.502 nan 8.270 nan 0.000 0.437 4 E N 0.031 120.229 120.200 -0.002 0.000 2.265 4 E HA -0.130 4.220 4.350 0.000 0.000 0.196 4 E C 1.235 177.831 176.600 -0.006 0.000 0.996 4 E CA 0.936 57.334 56.400 -0.003 0.000 0.832 4 E CB -0.363 29.335 29.700 -0.003 0.000 0.756 4 E HN 0.557 nan 8.360 nan 0.000 0.491 5 N N 0.122 118.817 118.700 -0.009 0.000 2.392 5 N HA 0.110 4.850 4.740 0.000 0.000 0.177 5 N C 1.812 177.312 175.510 -0.017 0.000 1.066 5 N CA 0.116 53.157 53.050 -0.014 0.000 0.895 5 N CB 0.440 38.916 38.487 -0.019 0.000 0.988 5 N HN 0.178 nan 8.380 nan 0.000 0.457 6 I N 0.991 121.554 120.570 -0.011 0.000 2.339 6 I HA -0.143 4.027 4.170 0.000 0.000 0.245 6 I C 2.156 178.271 176.117 -0.004 0.000 1.096 6 I CA 0.569 61.864 61.300 -0.009 0.000 1.408 6 I CB -0.069 37.929 38.000 -0.002 0.000 1.092 6 I HN 0.001 nan 8.210 nan 0.000 0.423 7 L N 0.834 122.056 121.223 -0.001 0.000 2.089 7 L HA -0.301 4.039 4.340 0.000 0.000 0.213 7 L C 2.604 179.474 176.870 -0.001 0.000 1.079 7 L CA 1.623 56.464 54.840 0.000 0.000 0.758 7 L CB -0.510 41.549 42.059 0.000 0.000 0.891 7 L HN 0.243 nan 8.230 nan 0.000 0.433 8 K N -0.109 120.289 120.400 -0.004 0.000 2.001 8 K HA -0.156 4.164 4.320 0.000 0.000 0.208 8 K C 2.095 178.693 176.600 -0.003 0.000 1.048 8 K CA 1.306 57.590 56.287 -0.005 0.000 0.932 8 K CB -0.125 32.371 32.500 -0.008 0.000 0.715 8 K HN 0.272 nan 8.250 nan 0.000 0.437 9 A N 0.474 123.290 122.820 -0.006 0.000 2.067 9 A HA -0.062 4.258 4.320 0.000 0.000 0.219 9 A C 2.108 179.697 177.584 0.009 0.000 1.158 9 A CA 1.092 53.128 52.037 -0.002 0.000 0.661 9 A CB -0.324 18.668 19.000 -0.013 0.000 0.801 9 A HN 0.184 nan 8.150 nan 0.000 0.452 10 V N 0.012 119.931 119.914 0.007 0.000 2.379 10 V HA -0.231 3.889 4.120 0.000 0.000 0.245 10 V C 2.386 178.485 176.094 0.008 0.000 1.044 10 V CA 2.271 64.577 62.300 0.011 0.000 1.036 10 V CB -0.507 31.322 31.823 0.010 0.000 0.664 10 V HN 0.562 nan 8.190 nan 0.000 0.453 11 K N -0.063 120.340 120.400 0.005 0.000 2.148 11 K HA -0.157 4.163 4.320 0.000 0.000 0.204 11 K C 1.928 178.530 176.600 0.003 0.000 1.050 11 K CA 1.483 57.771 56.287 0.002 0.000 0.942 11 K CB -0.117 32.384 32.500 0.001 0.000 0.724 11 K HN 0.580 nan 8.250 nan 0.000 0.446 12 E N 0.235 120.439 120.200 0.006 0.000 2.371 12 E HA -0.032 4.318 4.350 0.000 0.000 0.194 12 E C 1.742 178.350 176.600 0.013 0.000 1.012 12 E CA 0.511 56.917 56.400 0.009 0.000 0.860 12 E CB 0.179 29.886 29.700 0.011 0.000 0.811 12 E HN 0.290 nan 8.360 nan 0.000 0.502 13 A N 1.359 124.189 122.820 0.016 0.000 1.935 13 A HA -0.032 4.288 4.320 0.000 0.000 0.214 13 A C 2.030 179.618 177.584 0.007 0.000 1.178 13 A CA 0.539 52.588 52.037 0.019 0.000 0.640 13 A CB -0.035 18.981 19.000 0.027 0.000 0.825 13 A HN 0.013 nan 8.150 nan 0.000 0.447 14 R N -0.126 120.374 120.500 0.001 0.000 2.066 14 R HA -0.047 4.293 4.340 0.000 0.000 0.232 14 R C 2.426 178.719 176.300 -0.012 0.000 1.131 14 R CA 1.617 57.712 56.100 -0.009 0.000 0.955 14 R CB -0.440 29.855 30.300 -0.008 0.000 0.851 14 R HN 0.441 nan 8.270 nan 0.000 0.432 15 S N 1.146 116.842 115.700 -0.007 0.000 2.399 15 S HA -0.059 4.411 4.470 0.000 0.000 0.231 15 S C 1.811 176.407 174.600 -0.007 0.000 1.022 15 S CA 0.863 59.059 58.200 -0.007 0.000 0.983 15 S CB -0.063 63.135 63.200 -0.003 0.000 0.803 15 S HN 0.239 nan 8.310 nan 0.000 0.480 16 L N 0.803 122.024 121.223 -0.003 0.000 2.492 16 L HA 0.205 4.545 4.340 0.000 0.000 0.223 16 L C 0.768 177.633 176.870 -0.007 0.000 1.132 16 L CA -0.165 54.674 54.840 -0.002 0.000 0.850 16 L CB -0.210 41.852 42.059 0.006 0.000 0.966 16 L HN 0.189 nan 8.230 nan 0.000 0.454 17 A N 1.098 123.910 122.820 -0.014 0.000 2.310 17 A HA 0.143 4.463 4.320 0.000 0.000 0.300 17 A C 0.145 177.707 177.584 -0.036 0.000 1.269 17 A CA -0.277 51.745 52.037 -0.025 0.000 0.909 17 A CB 0.048 19.028 19.000 -0.034 0.000 1.144 17 A HN 0.143 nan 8.150 nan 0.000 0.540 18 K N 4.896 125.277 120.400 -0.032 0.000 2.436 18 K HA 0.149 4.469 4.320 0.000 0.000 0.282 18 K C -2.135 174.430 176.600 -0.059 0.000 1.044 18 K CA -1.304 54.962 56.287 -0.035 0.000 1.028 18 K CB 0.445 32.932 32.500 -0.021 0.000 0.919 18 K HN 0.483 nan 8.250 nan 0.000 0.474 19 P HA 0.062 nan 4.420 nan 0.000 0.268 19 P C -0.906 176.328 177.300 -0.110 0.000 1.204 19 P CA -0.056 62.986 63.100 -0.096 0.000 0.768 19 P CB 1.000 32.657 31.700 -0.070 0.000 0.842 20 R N 2.070 122.452 120.500 -0.197 0.000 2.919 20 R HA 0.301 4.641 4.340 0.000 0.000 0.260 20 R C 0.976 177.180 176.300 -0.161 0.000 1.067 20 R CA -0.714 55.267 56.100 -0.198 0.000 1.003 20 R CB 0.371 30.435 30.300 -0.392 0.000 1.192 20 R HN 0.386 nan 8.270 nan 0.000 0.488 21 N N 1.129 119.835 118.700 0.010 0.000 2.416 21 N HA 0.093 4.833 4.740 0.000 0.000 0.215 21 N C -0.802 174.830 175.510 0.203 0.000 1.208 21 N CA 0.035 53.137 53.050 0.088 0.000 0.834 21 N CB -0.581 37.973 38.487 0.111 0.000 1.072 21 N HN 0.364 nan 8.380 nan 0.000 0.472 22 F N -3.312 116.637 119.950 -0.002 0.000 2.693 22 F HA 0.502 5.029 4.527 0.000 0.000 0.309 22 F C -0.671 175.128 175.800 -0.001 0.000 1.129 22 F CA -1.465 56.534 58.000 -0.003 0.000 0.948 22 F CB 0.367 39.364 39.000 -0.004 0.000 1.315 22 F HN -0.122 nan 8.300 nan 0.000 0.447 23 T N 0.663 115.255 114.554 0.064 0.000 2.738 23 T HA 0.300 4.650 4.350 0.000 0.000 0.294 23 T C -0.362 174.357 174.700 0.032 0.000 0.914 23 T CA -0.702 61.378 62.100 -0.034 0.000 1.052 23 T CB 0.235 69.119 68.868 0.026 0.000 0.897 23 T HN 0.700 nan 8.240 nan 0.000 0.522 24 Q N 2.636 122.305 119.800 -0.220 0.000 2.361 24 Q HA 0.323 4.663 4.340 0.000 0.000 0.276 24 Q C 0.283 176.299 176.000 0.028 0.000 1.022 24 Q CA -0.313 55.432 55.803 -0.096 0.000 0.898 24 Q CB 0.460 29.068 28.738 -0.216 0.000 1.246 24 Q HN 0.883 nan 8.270 nan 0.000 0.410 25 S N 1.485 117.240 115.700 0.092 0.000 2.549 25 S HA 0.497 4.967 4.470 0.000 0.000 0.297 25 S C -0.524 174.109 174.600 0.054 0.000 1.115 25 S CA -1.038 57.202 58.200 0.067 0.000 1.059 25 S CB 1.177 64.424 63.200 0.079 0.000 1.046 25 S HN 0.498 nan 8.310 nan 0.000 0.506 26 L N 2.415 123.666 121.223 0.046 0.000 2.325 26 L HA 0.478 4.818 4.340 0.000 0.000 0.284 26 L C -0.533 176.374 176.870 0.061 0.000 1.089 26 L CA 0.190 55.059 54.840 0.047 0.000 0.836 26 L CB 0.169 42.251 42.059 0.038 0.000 1.184 26 L HN 0.755 nan 8.230 nan 0.000 0.444 27 D N 3.482 123.922 120.400 0.068 0.000 2.175 27 D HA 0.367 5.007 4.640 0.000 0.000 0.248 27 D C -1.182 175.174 176.300 0.094 0.000 1.047 27 D CA -0.201 53.852 54.000 0.089 0.000 0.883 27 D CB 1.502 42.353 40.800 0.085 0.000 1.180 27 D HN 0.424 nan 8.370 nan 0.000 0.438 28 L N 4.457 125.741 121.223 0.101 0.000 2.298 28 L HA 0.496 4.836 4.340 0.000 0.000 0.284 28 L C -1.078 175.804 176.870 0.019 0.000 1.013 28 L CA -0.364 54.515 54.840 0.064 0.000 0.824 28 L CB 0.891 42.982 42.059 0.053 0.000 1.221 28 L HN 0.367 nan 8.230 nan 0.000 0.418 29 I N 6.525 127.106 120.570 0.018 0.000 2.307 29 I HA 0.345 4.515 4.170 0.000 0.000 0.289 29 I C -0.492 175.529 176.117 -0.160 0.000 1.021 29 I CA -0.476 60.779 61.300 -0.075 0.000 1.224 29 I CB 0.891 38.914 38.000 0.039 0.000 1.376 29 I HN 0.362 nan 8.210 nan 0.000 0.470 30 I N 5.778 126.050 120.570 -0.496 0.000 2.336 30 I HA 0.260 4.430 4.170 0.000 0.000 0.292 30 I C -0.038 175.874 176.117 -0.341 0.000 0.991 30 I CA -0.387 60.609 61.300 -0.505 0.000 1.227 30 I CB 1.036 38.459 38.000 -0.963 0.000 1.366 30 I HN 0.554 nan 8.210 nan 0.000 0.466 31 N N 7.573 126.194 118.700 -0.131 0.000 2.457 31 N HA 0.384 5.124 4.740 0.000 0.000 0.250 31 N C -0.516 174.983 175.510 -0.019 0.000 0.982 31 N CA -0.471 52.549 53.050 -0.050 0.000 0.941 31 N CB 2.223 40.715 38.487 0.008 0.000 1.120 31 N HN 0.427 nan 8.380 nan 0.000 0.505 32 L N 2.033 123.267 121.223 0.019 0.000 2.349 32 L HA 0.313 4.653 4.340 0.000 0.000 0.275 32 L C 0.737 177.603 176.870 -0.007 0.000 1.115 32 L CA -0.177 54.686 54.840 0.039 0.000 0.820 32 L CB 0.808 42.919 42.059 0.087 0.000 1.135 32 L HN 0.306 nan 8.230 nan 0.000 0.445 33 K N 4.091 124.479 120.400 -0.020 0.000 2.371 33 K HA 0.250 4.570 4.320 0.000 0.000 0.251 33 K C -0.686 175.903 176.600 -0.017 0.000 0.934 33 K CA -0.416 55.843 56.287 -0.046 0.000 0.798 33 K CB 1.671 34.114 32.500 -0.096 0.000 1.204 33 K HN 0.638 nan 8.250 nan 0.000 0.427 34 E N 2.124 122.310 120.200 -0.023 0.000 2.560 34 E HA -0.211 4.139 4.350 0.000 0.000 0.158 34 E C -1.228 175.278 176.600 -0.156 0.000 1.709 34 E CA 0.559 56.960 56.400 0.003 0.000 0.653 34 E CB -0.745 29.051 29.700 0.159 0.000 1.090 34 E HN 0.456 nan 8.360 nan 0.000 0.355 35 L N 1.140 122.256 121.223 -0.178 0.000 2.556 35 L HA 0.338 4.678 4.340 0.000 0.000 0.257 35 L C -0.852 175.938 176.870 -0.132 0.000 0.955 35 L CA -0.908 53.776 54.840 -0.260 0.000 0.850 35 L CB 1.990 43.823 42.059 -0.377 0.000 1.398 35 L HN 0.078 nan 8.230 nan 0.000 0.412 36 D N 2.124 122.459 120.400 -0.109 0.000 2.473 36 D HA 0.284 4.924 4.640 0.000 0.000 0.226 36 D C 0.417 176.694 176.300 -0.038 0.000 1.089 36 D CA -0.364 53.603 54.000 -0.055 0.000 0.883 36 D CB 0.946 41.723 40.800 -0.038 0.000 1.029 36 D HN 0.237 nan 8.370 nan 0.000 0.517 37 L N 2.631 123.838 121.223 -0.027 0.000 2.627 37 L HA 0.030 4.370 4.340 0.000 0.000 0.233 37 L C 1.910 178.780 176.870 0.000 0.000 1.144 37 L CA 0.567 55.403 54.840 -0.007 0.000 0.892 37 L CB -1.401 40.660 42.059 0.003 0.000 1.039 37 L HN 0.421 nan 8.230 nan 0.000 0.442 38 S N -1.118 114.580 115.700 -0.004 0.000 2.501 38 S HA 0.048 4.518 4.470 0.000 0.000 0.220 38 S C 1.078 175.679 174.600 0.002 0.000 0.997 38 S CA -0.198 58.002 58.200 0.000 0.000 0.919 38 S CB 0.107 63.306 63.200 -0.001 0.000 0.778 38 S HN 0.329 nan 8.310 nan 0.000 0.523 39 R N 2.503 123.003 120.500 0.000 0.000 2.221 39 R HA 0.310 4.650 4.340 0.000 0.000 0.327 39 R C -1.848 174.459 176.300 0.012 0.000 1.033 39 R CA -2.093 54.010 56.100 0.005 0.000 0.887 39 R CB 0.818 31.119 30.300 0.003 0.000 1.057 39 R HN 0.207 nan 8.270 nan 0.000 0.455 40 P HA -0.151 nan 4.420 nan 0.000 0.222 40 P C -0.069 177.247 177.300 0.027 0.000 1.147 40 P CA 1.169 64.279 63.100 0.017 0.000 0.790 40 P CB 0.444 32.150 31.700 0.011 0.000 0.780 41 E N 0.039 120.257 120.200 0.030 0.000 2.338 41 E HA -0.094 4.256 4.350 0.000 0.000 0.197 41 E C 1.398 178.048 176.600 0.083 0.000 1.007 41 E CA 0.776 57.202 56.400 0.044 0.000 0.849 41 E CB -0.638 29.086 29.700 0.040 0.000 0.774 41 E HN 0.322 nan 8.360 nan 0.000 0.506 42 N N 0.424 119.171 118.700 0.077 0.000 2.299 42 N HA 0.040 4.780 4.740 0.000 0.000 0.187 42 N C -0.258 175.356 175.510 0.173 0.000 1.099 42 N CA 0.139 53.266 53.050 0.127 0.000 0.867 42 N CB 0.381 38.867 38.487 -0.003 0.000 0.974 42 N HN 0.040 nan 8.380 nan 0.000 0.477 43 R N 0.915 121.473 120.500 0.097 0.000 2.248 43 R HA 0.187 4.527 4.340 0.000 0.000 0.328 43 R C -0.424 175.900 176.300 0.040 0.000 1.067 43 R CA -0.650 55.492 56.100 0.069 0.000 0.924 43 R CB 0.722 31.039 30.300 0.029 0.000 1.013 43 R HN -0.035 nan 8.270 nan 0.000 0.454 44 L N 3.466 124.700 121.223 0.019 0.000 2.349 44 L HA 0.210 4.550 4.340 0.000 0.000 0.275 44 L C -0.310 176.476 176.870 -0.140 0.000 1.115 44 L CA 0.272 55.051 54.840 -0.102 0.000 0.820 44 L CB 0.650 42.617 42.059 -0.153 0.000 1.135 44 L HN 0.471 nan 8.230 nan 0.000 0.445 45 K N 2.717 123.042 120.400 -0.125 0.000 2.987 45 K HA 0.438 4.758 4.320 0.000 0.000 0.224 45 K C -1.302 175.252 176.600 -0.077 0.000 1.209 45 K CA -0.167 56.063 56.287 -0.095 0.000 0.971 45 K CB 0.268 32.738 32.500 -0.051 0.000 1.252 45 K HN 0.600 nan 8.250 nan 0.000 0.580 46 E N 0.830 120.973 120.200 -0.095 0.000 2.299 46 E HA 0.399 4.749 4.350 0.000 0.000 0.265 46 E C -1.064 175.523 176.600 -0.022 0.000 0.911 46 E CA -0.654 55.710 56.400 -0.059 0.000 0.789 46 E CB 1.625 31.279 29.700 -0.076 0.000 1.246 46 E HN 0.362 nan 8.360 nan 0.000 0.427 47 Q N 1.226 121.025 119.800 -0.002 0.000 2.360 47 Q HA 0.384 4.724 4.340 0.000 0.000 0.254 47 Q C -1.058 174.946 176.000 0.007 0.000 0.975 47 Q CA -0.543 55.273 55.803 0.023 0.000 0.912 47 Q CB 1.459 30.210 28.738 0.021 0.000 1.212 47 Q HN 0.200 nan 8.270 nan 0.000 0.452 48 V N 3.461 123.388 119.914 0.022 0.000 2.394 48 V HA 0.189 4.309 4.120 0.000 0.000 0.282 48 V C 0.090 176.196 176.094 0.019 0.000 1.031 48 V CA -0.721 61.590 62.300 0.018 0.000 0.881 48 V CB 1.738 33.579 31.823 0.031 0.000 0.982 48 V HN 0.494 nan 8.190 nan 0.000 0.451 49 V N 7.093 127.008 119.914 0.001 0.000 2.352 49 V HA 0.190 4.310 4.120 0.000 0.000 0.253 49 V C 0.440 176.540 176.094 0.010 0.000 1.083 49 V CA -0.181 62.116 62.300 -0.006 0.000 0.993 49 V CB 0.376 32.186 31.823 -0.021 0.000 1.111 49 V HN 0.616 nan 8.190 nan 0.000 0.490 50 L N 8.828 130.066 121.223 0.024 0.000 2.525 50 L HA 0.074 4.414 4.340 0.000 0.000 0.278 50 L C -0.487 176.394 176.870 0.019 0.000 1.218 50 L CA -0.892 53.966 54.840 0.030 0.000 0.878 50 L CB 0.455 42.539 42.059 0.042 0.000 1.127 50 L HN 0.420 nan 8.230 nan 0.000 0.492 51 P HA -0.144 nan 4.420 nan 0.000 0.215 51 P C 0.453 177.760 177.300 0.011 0.000 1.157 51 P CA 1.340 64.446 63.100 0.011 0.000 0.863 51 P CB 0.144 31.851 31.700 0.012 0.000 0.787 52 N N -0.007 118.703 118.700 0.016 0.000 2.362 52 N HA 0.147 4.887 4.740 0.000 0.000 0.204 52 N C 1.240 176.762 175.510 0.020 0.000 1.166 52 N CA 0.942 54.002 53.050 0.016 0.000 0.831 52 N CB 0.221 38.718 38.487 0.018 0.000 1.008 52 N HN 0.237 nan 8.380 nan 0.000 0.472 53 G N 2.243 111.056 108.800 0.021 0.000 2.693 53 G HA2 -0.300 3.660 3.960 0.000 0.000 0.226 53 G HA3 -0.300 3.660 3.960 0.000 0.000 0.226 53 G C -0.003 174.921 174.900 0.040 0.000 1.354 53 G CA -0.156 44.960 45.100 0.027 0.000 0.873 53 G HN 0.528 nan 8.290 nan 0.000 0.562 54 R N -0.244 120.285 120.500 0.049 0.000 2.642 54 R HA 0.554 4.894 4.340 0.000 0.000 0.435 54 R C 1.247 177.580 176.300 0.054 0.000 1.046 54 R CA 0.628 56.764 56.100 0.060 0.000 1.103 54 R CB 0.405 30.755 30.300 0.084 0.000 1.425 54 R HN 2.587 nan 8.270 nan 0.000 0.586 55 G N 2.025 110.851 108.800 0.043 0.000 2.728 55 G HA2 -0.281 3.679 3.960 0.000 0.000 0.269 55 G HA3 -0.281 3.679 3.960 0.000 0.000 0.269 55 G C -0.892 174.031 174.900 0.038 0.000 1.334 55 G CA -0.235 44.889 45.100 0.040 0.000 0.974 55 G HN 0.176 nan 8.290 nan 0.000 0.550 56 K N 2.292 122.716 120.400 0.041 0.000 2.218 56 K HA 0.534 4.854 4.320 0.000 0.000 0.276 56 K C 0.224 176.847 176.600 0.039 0.000 1.022 56 K CA -0.428 55.879 56.287 0.034 0.000 0.946 56 K CB 1.199 33.716 32.500 0.028 0.000 1.000 56 K HN 0.547 nan 8.250 nan 0.000 0.468 57 E N 2.962 123.182 120.200 0.033 0.000 2.442 57 E HA 0.060 4.410 4.350 0.000 0.000 0.262 57 E C -2.137 174.494 176.600 0.050 0.000 1.004 57 E CA -0.986 55.440 56.400 0.043 0.000 0.928 57 E CB -0.014 29.702 29.700 0.026 0.000 0.937 57 E HN 0.276 nan 8.360 nan 0.000 0.446 58 P HA 0.209 nan 4.420 nan 0.000 0.282 58 P C -1.074 176.265 177.300 0.064 0.000 1.249 58 P CA -0.534 62.631 63.100 0.107 0.000 0.806 58 P CB 0.701 32.574 31.700 0.289 0.000 0.984 59 K N 1.911 122.293 120.400 -0.029 0.000 2.322 59 K HA 0.397 4.717 4.320 0.000 0.000 0.283 59 K C -0.150 176.441 176.600 -0.014 0.000 1.042 59 K CA -0.163 56.060 56.287 -0.106 0.000 0.958 59 K CB 0.259 32.560 32.500 -0.333 0.000 0.984 59 K HN 0.430 nan 8.250 nan 0.000 0.473 60 I N 2.391 122.987 120.570 0.043 0.000 2.406 60 I HA 0.323 4.493 4.170 0.000 0.000 0.290 60 I C -0.362 175.766 176.117 0.019 0.000 0.999 60 I CA -0.739 60.596 61.300 0.059 0.000 1.124 60 I CB 1.955 39.993 38.000 0.064 0.000 1.289 60 I HN 0.593 nan 8.210 nan 0.000 0.441 61 A N 6.264 128.944 122.820 -0.232 0.000 2.317 61 A HA 0.792 5.112 4.320 0.000 0.000 0.327 61 A C -0.757 176.719 177.584 -0.179 0.000 1.178 61 A CA -0.501 51.322 52.037 -0.357 0.000 0.817 61 A CB 1.314 19.729 19.000 -0.974 0.000 1.189 61 A HN 0.445 nan 8.150 nan 0.000 0.489 62 V N 3.995 123.870 119.914 -0.065 0.000 2.350 62 V HA 0.275 4.395 4.120 0.000 0.000 0.285 62 V C -0.373 175.736 176.094 0.026 0.000 1.014 62 V CA -0.051 62.251 62.300 0.002 0.000 0.831 62 V CB 0.968 32.793 31.823 0.003 0.000 1.000 62 V HN 0.720 nan 8.190 nan 0.000 0.433 63 I N 5.141 125.751 120.570 0.066 0.000 2.269 63 I HA 0.696 4.866 4.170 0.000 0.000 0.293 63 I C 0.554 176.696 176.117 0.043 0.000 1.106 63 I CA 0.345 61.684 61.300 0.065 0.000 1.248 63 I CB 0.448 38.506 38.000 0.097 0.000 1.444 63 I HN 0.744 nan 8.210 nan 0.000 0.497 64 A N 6.179 129.016 122.820 0.028 0.000 2.593 64 A HA 0.961 5.281 4.320 0.000 0.000 0.304 64 A C -1.348 176.245 177.584 0.015 0.000 1.233 64 A CA -0.687 51.363 52.037 0.021 0.000 0.661 64 A CB 1.831 20.842 19.000 0.018 0.000 1.338 64 A HN 0.578 nan 8.150 nan 0.000 0.495 65 K N -2.267 118.141 120.400 0.012 0.000 2.578 65 K HA 0.747 5.067 4.320 0.000 0.000 0.287 65 K C 0.282 176.887 176.600 0.008 0.000 1.010 65 K CA 0.007 56.300 56.287 0.009 0.000 0.889 65 K CB 0.564 33.069 32.500 0.009 0.000 1.514 65 K HN 2.533 nan 8.250 nan 0.000 0.424 66 G N 0.958 109.762 108.800 0.006 0.000 2.593 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.237 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.237 66 G C -0.091 174.812 174.900 0.005 0.000 1.312 66 G CA 0.488 45.591 45.100 0.005 0.000 0.896 66 G HN 0.705 nan 8.290 nan 0.000 0.574 67 D N -0.468 119.934 120.400 0.004 0.000 2.149 67 D HA -0.057 4.583 4.640 0.000 0.000 0.198 67 D C 2.501 178.803 176.300 0.004 0.000 0.990 67 D CA 1.448 55.450 54.000 0.003 0.000 0.839 67 D CB -0.126 40.676 40.800 0.003 0.000 0.948 67 D HN 0.350 nan 8.370 nan 0.000 0.460 68 L N 0.308 121.534 121.223 0.005 0.000 2.141 68 L HA 0.016 4.356 4.340 0.000 0.000 0.209 68 L C 1.980 178.853 176.870 0.006 0.000 1.094 68 L CA 1.336 56.179 54.840 0.005 0.000 0.763 68 L CB -0.496 41.567 42.059 0.007 0.000 0.908 68 L HN 0.008 nan 8.230 nan 0.000 0.437 69 A N -1.466 121.358 122.820 0.007 0.000 2.123 69 A HA 0.249 4.569 4.320 0.000 0.000 0.214 69 A C 2.320 179.907 177.584 0.006 0.000 1.152 69 A CA 0.886 52.928 52.037 0.007 0.000 0.728 69 A CB -0.611 18.394 19.000 0.009 0.000 0.814 69 A HN 0.431 nan 8.150 nan 0.000 0.464 70 A N -0.255 122.568 122.820 0.005 0.000 1.968 70 A HA -0.129 4.191 4.320 0.000 0.000 0.217 70 A C 2.061 179.647 177.584 0.003 0.000 1.169 70 A CA 1.423 53.463 52.037 0.004 0.000 0.638 70 A CB -0.377 18.625 19.000 0.003 0.000 0.812 70 A HN 0.609 nan 8.150 nan 0.000 0.446 71 Q N -0.600 119.202 119.800 0.003 0.000 2.083 71 Q HA 0.002 4.342 4.340 0.000 0.000 0.198 71 Q C 2.361 178.362 176.000 0.001 0.000 0.969 71 Q CA 1.212 57.016 55.803 0.001 0.000 0.838 71 Q CB -0.318 28.420 28.738 0.000 0.000 0.900 71 Q HN 0.653 nan 8.270 nan 0.000 0.436 72 A N 1.080 123.902 122.820 0.002 0.000 1.968 72 A HA -0.190 4.130 4.320 0.000 0.000 0.217 72 A C 1.807 179.393 177.584 0.004 0.000 1.169 72 A CA 1.181 53.219 52.037 0.002 0.000 0.638 72 A CB -0.275 18.727 19.000 0.003 0.000 0.812 72 A HN 0.289 nan 8.150 nan 0.000 0.446 73 E N -0.478 119.725 120.200 0.005 0.000 2.110 73 E HA -0.167 4.183 4.350 0.000 0.000 0.193 73 E C 1.953 178.556 176.600 0.004 0.000 0.988 73 E CA 0.946 57.349 56.400 0.006 0.000 0.804 73 E CB -0.022 29.682 29.700 0.006 0.000 0.745 73 E HN 0.501 nan 8.360 nan 0.000 0.458 74 E N 0.082 120.284 120.200 0.003 0.000 2.077 74 E HA -0.164 4.186 4.350 0.000 0.000 0.193 74 E C 1.892 178.493 176.600 0.001 0.000 0.989 74 E CA 1.059 57.460 56.400 0.002 0.000 0.800 74 E CB -0.056 29.645 29.700 0.001 0.000 0.746 74 E HN 0.370 nan 8.360 nan 0.000 0.452 75 M N -1.157 118.443 119.600 0.001 0.000 2.619 75 M HA 0.026 4.506 4.480 0.000 0.000 0.251 75 M C 1.204 177.504 176.300 0.001 0.000 1.106 75 M CA 0.901 56.200 55.300 -0.000 0.000 1.086 75 M CB 0.396 32.995 32.600 -0.002 0.000 1.465 75 M HN 0.224 nan 8.290 nan 0.000 0.506 76 G N 1.133 109.934 108.800 0.002 0.000 2.141 76 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 76 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 76 G C 0.024 174.928 174.900 0.006 0.000 0.982 76 G CA -0.380 44.722 45.100 0.003 0.000 0.662 76 G HN 0.373 nan 8.290 nan 0.000 0.527 77 L N 0.947 122.174 121.223 0.007 0.000 2.453 77 L HA 0.411 4.751 4.340 0.000 0.000 0.261 77 L C 1.122 178.004 176.870 0.021 0.000 1.179 77 L CA -0.312 54.535 54.840 0.012 0.000 0.813 77 L CB 0.489 42.552 42.059 0.006 0.000 1.110 77 L HN 0.084 nan 8.230 nan 0.000 0.466 78 T N 1.963 116.543 114.554 0.043 0.000 2.769 78 T HA 0.214 4.564 4.350 0.000 0.000 0.293 78 T C -0.029 174.670 174.700 -0.001 0.000 0.931 78 T CA -0.256 61.873 62.100 0.049 0.000 1.139 78 T CB 0.282 69.242 68.868 0.153 0.000 0.881 78 T HN 0.212 nan 8.240 nan 0.000 0.532 79 V N 6.008 125.924 119.914 0.004 0.000 2.398 79 V HA 0.424 4.544 4.120 0.000 0.000 0.286 79 V C 0.141 176.238 176.094 0.005 0.000 1.026 79 V CA -0.738 61.563 62.300 0.002 0.000 0.868 79 V CB 1.387 33.214 31.823 0.007 0.000 0.982 79 V HN 0.771 nan 8.190 nan 0.000 0.443 80 I N 6.058 126.633 120.570 0.008 0.000 2.371 80 I HA 0.433 4.603 4.170 0.000 0.000 0.282 80 I C 0.632 176.762 176.117 0.021 0.000 1.031 80 I CA -0.233 61.078 61.300 0.018 0.000 1.180 80 I CB 0.717 38.737 38.000 0.034 0.000 1.336 80 I HN 0.548 nan 8.210 nan 0.000 0.467 81 R N 3.339 123.849 120.500 0.016 0.000 2.580 81 R HA 0.164 4.504 4.340 0.000 0.000 0.267 81 R C 1.178 177.485 176.300 0.013 0.000 1.125 81 R CA -0.471 55.637 56.100 0.014 0.000 1.188 81 R CB 0.564 30.870 30.300 0.011 0.000 1.155 81 R HN 0.556 nan 8.270 nan 0.000 0.586 82 Q N 0.640 120.446 119.800 0.011 0.000 2.135 82 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 82 Q C 1.003 177.007 176.000 0.007 0.000 0.981 82 Q CA 2.003 57.811 55.803 0.009 0.000 0.856 82 Q CB 0.002 28.744 28.738 0.007 0.000 0.902 82 Q HN 0.519 nan 8.270 nan 0.000 0.425 83 D N -0.023 120.381 120.400 0.007 0.000 2.117 83 D HA -0.152 4.489 4.640 0.000 0.000 0.197 83 D C 1.351 177.655 176.300 0.006 0.000 0.987 83 D CA 1.220 55.224 54.000 0.006 0.000 0.829 83 D CB 0.088 40.891 40.800 0.006 0.000 0.961 83 D HN 0.250 nan 8.370 nan 0.000 0.460 84 E N -0.477 119.728 120.200 0.009 0.000 2.347 84 E HA -0.036 4.314 4.350 0.000 0.000 0.196 84 E C 1.637 178.243 176.600 0.010 0.000 1.008 84 E CA 0.070 56.476 56.400 0.010 0.000 0.852 84 E CB -0.058 29.650 29.700 0.013 0.000 0.783 84 E HN 0.221 nan 8.360 nan 0.000 0.505 85 L N 0.679 121.907 121.223 0.009 0.000 2.209 85 L HA -0.009 4.331 4.340 0.000 0.000 0.207 85 L C 1.581 178.451 176.870 0.001 0.000 1.094 85 L CA 1.604 56.447 54.840 0.006 0.000 0.790 85 L CB -0.071 41.992 42.059 0.007 0.000 0.932 85 L HN 0.016 nan 8.230 nan 0.000 0.447 86 E N -0.236 119.965 120.200 0.001 0.000 2.072 86 E HA -0.248 4.102 4.350 0.000 0.000 0.191 86 E C 1.915 178.515 176.600 -0.001 0.000 0.985 86 E CA 1.420 57.820 56.400 -0.001 0.000 0.801 86 E CB -0.102 29.598 29.700 0.000 0.000 0.750 86 E HN 0.726 nan 8.360 nan 0.000 0.452 87 E N 1.147 121.348 120.200 0.002 0.000 2.106 87 E HA -0.174 4.176 4.350 0.000 0.000 0.192 87 E C 2.130 178.731 176.600 0.001 0.000 0.984 87 E CA 0.737 57.138 56.400 0.002 0.000 0.806 87 E CB -0.389 29.313 29.700 0.004 0.000 0.750 87 E HN 0.226 nan 8.360 nan 0.000 0.458 88 L N 1.240 122.464 121.223 0.002 0.000 2.265 88 L HA -0.077 4.263 4.340 0.000 0.000 0.215 88 L C 2.546 179.412 176.870 -0.007 0.000 1.117 88 L CA 1.053 55.893 54.840 0.000 0.000 0.782 88 L CB -0.454 41.606 42.059 0.002 0.000 0.914 88 L HN 0.367 nan 8.230 nan 0.000 0.441 89 G N -0.250 108.544 108.800 -0.009 0.000 2.408 89 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 89 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 89 G C 1.651 176.545 174.900 -0.010 0.000 1.150 89 G CA 0.323 45.415 45.100 -0.012 0.000 0.776 89 G HN 0.306 nan 8.290 nan 0.000 0.542 90 K N -0.205 120.191 120.400 -0.006 0.000 2.366 90 K HA 0.019 4.339 4.320 0.000 0.000 0.198 90 K C 0.494 177.092 176.600 -0.004 0.000 1.044 90 K CA 0.218 56.502 56.287 -0.005 0.000 0.973 90 K CB 0.169 32.667 32.500 -0.003 0.000 0.767 90 K HN 0.126 nan 8.250 nan 0.000 0.475 91 N N 1.277 119.975 118.700 -0.003 0.000 2.800 91 N HA 0.072 4.812 4.740 0.000 0.000 0.240 91 N C -0.117 175.392 175.510 -0.002 0.000 1.096 91 N CA -0.044 53.005 53.050 -0.001 0.000 0.877 91 N CB 0.869 39.358 38.487 0.002 0.000 1.138 91 N HN -0.109 nan 8.380 nan 0.000 0.509 92 K N 1.470 121.867 120.400 -0.004 0.000 2.280 92 K HA -0.145 4.175 4.320 0.000 0.000 0.202 92 K C 1.490 178.089 176.600 -0.002 0.000 1.047 92 K CA 1.067 57.350 56.287 -0.006 0.000 0.942 92 K CB 0.355 32.851 32.500 -0.008 0.000 0.739 92 K HN 0.264 nan 8.250 nan 0.000 0.457 93 K N 0.781 121.182 120.400 0.002 0.000 2.025 93 K HA -0.078 4.242 4.320 0.000 0.000 0.207 93 K C 1.889 178.495 176.600 0.011 0.000 1.049 93 K CA 1.428 57.718 56.287 0.005 0.000 0.933 93 K CB -0.110 32.393 32.500 0.005 0.000 0.714 93 K HN 0.049 nan 8.250 nan 0.000 0.438 94 M N -0.397 119.211 119.600 0.013 0.000 2.476 94 M HA 0.027 4.507 4.480 0.000 0.000 0.262 94 M C 1.650 177.965 176.300 0.025 0.000 1.079 94 M CA 1.218 56.530 55.300 0.021 0.000 1.104 94 M CB 0.062 32.673 32.600 0.018 0.000 1.409 94 M HN 0.348 nan 8.290 nan 0.000 0.467 95 A N 0.367 123.194 122.820 0.013 0.000 1.903 95 A HA -0.074 4.246 4.320 0.000 0.000 0.213 95 A C 1.945 179.535 177.584 0.010 0.000 1.185 95 A CA 1.062 53.103 52.037 0.006 0.000 0.628 95 A CB -0.273 18.718 19.000 -0.014 0.000 0.830 95 A HN 0.463 nan 8.150 nan 0.000 0.446 96 K N -0.007 120.398 120.400 0.009 0.000 2.283 96 K HA -0.101 4.219 4.320 0.000 0.000 0.202 96 K C 2.016 178.639 176.600 0.038 0.000 1.048 96 K CA 1.324 57.618 56.287 0.013 0.000 0.948 96 K CB -0.037 32.467 32.500 0.006 0.000 0.742 96 K HN 0.487 nan 8.250 nan 0.000 0.458 97 K N 0.980 121.408 120.400 0.047 0.000 2.076 97 K HA -0.063 4.257 4.320 0.000 0.000 0.204 97 K C 1.912 178.583 176.600 0.119 0.000 1.051 97 K CA 0.754 57.080 56.287 0.065 0.000 0.949 97 K CB 0.191 32.722 32.500 0.051 0.000 0.726 97 K HN -0.038 nan 8.250 nan 0.000 0.443 98 I N 1.675 122.327 120.570 0.136 0.000 2.315 98 I HA -0.178 3.992 4.170 0.000 0.000 0.248 98 I C 2.477 178.810 176.117 0.359 0.000 1.117 98 I CA 1.237 62.664 61.300 0.213 0.000 1.404 98 I CB -1.387 36.692 38.000 0.132 0.000 1.071 98 I HN 0.215 nan 8.210 nan 0.000 0.419 99 A N 1.347 124.318 122.820 0.252 0.000 1.855 99 A HA -0.186 4.134 4.320 0.000 0.000 0.215 99 A C 1.966 179.684 177.584 0.223 0.000 1.191 99 A CA 1.713 53.892 52.037 0.236 0.000 0.613 99 A CB -0.696 18.326 19.000 0.035 0.000 0.829 99 A HN 0.411 nan 8.150 nan 0.000 0.442 100 N N 0.025 118.805 118.700 0.132 0.000 2.512 100 N HA -0.058 4.682 4.740 0.000 0.000 0.183 100 N C 1.270 176.828 175.510 0.081 0.000 1.073 100 N CA 0.997 54.097 53.050 0.083 0.000 0.911 100 N CB -0.183 38.331 38.487 0.044 0.000 0.964 100 N HN 0.684 nan 8.380 nan 0.000 0.447 101 E N -0.671 119.613 120.200 0.140 0.000 2.400 101 E HA 0.027 4.377 4.350 0.000 0.000 0.195 101 E C -0.326 176.226 176.600 -0.080 0.000 1.012 101 E CA 0.253 56.683 56.400 0.050 0.000 0.875 101 E CB 0.250 29.989 29.700 0.066 0.000 0.859 101 E HN 0.418 nan 8.360 nan 0.000 0.498 102 H N -0.122 118.948 119.070 0.000 0.000 2.492 102 H HA 0.146 4.702 4.556 0.000 0.000 0.345 102 H C 0.304 175.584 175.328 -0.081 0.000 1.136 102 H CA -0.552 55.429 56.048 -0.112 0.000 1.202 102 H CB 1.400 30.921 29.762 -0.402 0.000 1.524 102 H HN -0.086 nan 8.280 nan 0.000 0.506 103 D N 1.818 122.167 120.400 -0.084 0.000 2.149 103 D HA -0.033 4.607 4.640 0.000 0.000 0.206 103 D C -0.164 175.879 176.300 -0.429 0.000 0.967 103 D CA 1.252 55.077 54.000 -0.293 0.000 0.848 103 D CB 0.399 40.963 40.800 -0.393 0.000 0.998 103 D HN 0.222 nan 8.370 nan 0.000 0.474 104 F N -0.440 119.537 119.950 0.045 0.000 2.532 104 F HA 0.430 4.957 4.527 0.000 0.000 0.321 104 F C -0.337 175.446 175.800 -0.030 0.000 1.089 104 F CA -1.003 57.044 58.000 0.078 0.000 0.926 104 F CB 1.462 40.485 39.000 0.039 0.000 1.168 104 F HN -0.326 nan 8.300 nan 0.000 0.459 105 F N 2.689 122.766 119.950 0.212 0.000 2.532 105 F HA 0.687 5.214 4.527 -0.000 0.000 0.321 105 F C -0.353 175.503 175.800 0.093 0.000 1.089 105 F CA -0.952 57.112 58.000 0.106 0.000 0.926 105 F CB 1.729 40.754 39.000 0.043 0.000 1.168 105 F HN 0.141 nan 8.300 nan 0.000 0.459 106 I N 2.623 123.311 120.570 0.197 0.000 2.498 106 I HA 0.699 4.869 4.170 0.000 0.000 0.290 106 I C -0.678 175.510 176.117 0.119 0.000 1.032 106 I CA -0.756 60.619 61.300 0.124 0.000 1.073 106 I CB 1.844 39.882 38.000 0.062 0.000 1.251 106 I HN 0.663 nan 8.210 nan 0.000 0.426 107 A N 5.260 128.137 122.820 0.095 0.000 2.380 107 A HA 0.563 4.883 4.320 0.000 0.000 0.315 107 A C -0.705 176.906 177.584 0.045 0.000 1.101 107 A CA -0.592 51.489 52.037 0.073 0.000 0.771 107 A CB 1.661 20.699 19.000 0.064 0.000 1.287 107 A HN 0.721 nan 8.150 nan 0.000 0.436 108 Q N 1.005 120.825 119.800 0.034 0.000 2.352 108 Q HA 0.397 4.737 4.340 0.000 0.000 0.260 108 Q C 1.257 177.269 176.000 0.020 0.000 0.976 108 Q CA 0.307 56.124 55.803 0.023 0.000 0.881 108 Q CB 1.059 29.808 28.738 0.019 0.000 1.235 108 Q HN 0.955 nan 8.270 nan 0.000 0.419 109 A N 3.970 126.800 122.820 0.016 0.000 1.881 109 A HA -0.322 3.998 4.320 0.000 0.000 0.219 109 A C 1.364 178.954 177.584 0.010 0.000 1.215 109 A CA 2.481 54.525 52.037 0.013 0.000 0.648 109 A CB -1.012 17.994 19.000 0.009 0.000 0.832 109 A HN 1.027 nan 8.150 nan 0.000 0.455 110 D N -1.364 119.041 120.400 0.009 0.000 2.348 110 D HA -0.043 4.597 4.640 0.000 0.000 0.216 110 D C 1.500 177.804 176.300 0.006 0.000 0.970 110 D CA 0.892 54.896 54.000 0.006 0.000 0.889 110 D CB -0.334 40.469 40.800 0.005 0.000 0.912 110 D HN 0.500 nan 8.370 nan 0.000 0.524 111 M N -0.409 119.197 119.600 0.009 0.000 2.561 111 M HA 0.141 4.621 4.480 0.000 0.000 0.238 111 M C 1.248 177.552 176.300 0.006 0.000 1.131 111 M CA 0.089 55.394 55.300 0.009 0.000 1.046 111 M CB 0.136 32.744 32.600 0.014 0.000 1.532 111 M HN 0.081 nan 8.290 nan 0.000 0.497 112 M N 0.247 119.851 119.600 0.006 0.000 2.175 112 M HA -0.045 4.435 4.480 0.000 0.000 0.264 112 M C -0.650 175.647 176.300 -0.005 0.000 1.063 112 M CA 1.626 56.927 55.300 0.001 0.000 1.119 112 M CB -2.054 30.548 32.600 0.004 0.000 1.377 112 M HN 0.026 nan 8.290 nan 0.000 0.415 113 P HA -0.088 nan 4.420 nan 0.000 0.217 113 P C 1.703 178.997 177.300 -0.010 0.000 1.151 113 P CA 0.781 63.876 63.100 -0.008 0.000 0.828 113 P CB -0.202 31.494 31.700 -0.005 0.000 0.788 114 L N -0.612 120.607 121.223 -0.007 0.000 2.141 114 L HA -0.064 4.276 4.340 0.000 0.000 0.209 114 L C 1.967 178.829 176.870 -0.014 0.000 1.094 114 L CA 1.680 56.515 54.840 -0.008 0.000 0.763 114 L CB -0.968 41.089 42.059 -0.004 0.000 0.908 114 L HN -0.208 nan 8.230 nan 0.000 0.437 115 V N -0.364 119.541 119.914 -0.016 0.000 2.591 115 V HA -0.037 4.083 4.120 0.000 0.000 0.249 115 V C 2.550 178.619 176.094 -0.042 0.000 1.053 115 V CA 1.311 63.593 62.300 -0.030 0.000 1.068 115 V CB -1.174 30.633 31.823 -0.027 0.000 0.689 115 V HN 0.579 nan 8.190 nan 0.000 0.462 116 G N -0.053 108.729 108.800 -0.031 0.000 2.418 116 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 116 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 116 G C 1.631 176.512 174.900 -0.032 0.000 1.158 116 G CA 1.096 46.177 45.100 -0.033 0.000 0.771 116 G HN 0.490 nan 8.290 nan 0.000 0.545 117 K N 0.267 120.652 120.400 -0.025 0.000 2.031 117 K HA -0.086 4.234 4.320 0.000 0.000 0.205 117 K C 2.725 179.310 176.600 -0.026 0.000 1.049 117 K CA 1.962 58.236 56.287 -0.022 0.000 0.939 117 K CB -0.297 32.194 32.500 -0.016 0.000 0.717 117 K HN 0.455 nan 8.250 nan 0.000 0.438 118 T N -0.923 113.614 114.554 -0.028 0.000 2.837 118 T HA 0.019 4.369 4.350 0.000 0.000 0.242 118 T C 2.016 176.691 174.700 -0.042 0.000 1.044 118 T CA 0.491 62.574 62.100 -0.029 0.000 1.202 118 T CB -0.526 68.329 68.868 -0.022 0.000 0.905 118 T HN 0.164 nan 8.240 nan 0.000 0.413 119 L N 1.420 122.607 121.223 -0.060 0.000 2.478 119 L HA 0.280 4.620 4.340 0.000 0.000 0.223 119 L C 2.969 179.774 176.870 -0.108 0.000 1.140 119 L CA 0.464 55.248 54.840 -0.093 0.000 0.842 119 L CB -0.847 41.129 42.059 -0.138 0.000 0.953 119 L HN 0.561 nan 8.230 nan 0.000 0.452 120 G N 1.685 110.434 108.800 -0.085 0.000 2.513 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 120 G C -0.596 174.261 174.900 -0.071 0.000 1.160 120 G CA 0.782 45.835 45.100 -0.079 0.000 0.767 120 G HN 0.318 nan 8.290 nan 0.000 0.571 121 P HA -0.058 nan 4.420 nan 0.000 0.219 121 P C 1.699 178.967 177.300 -0.054 0.000 1.144 121 P CA 1.158 64.230 63.100 -0.047 0.000 0.806 121 P CB 0.005 31.683 31.700 -0.036 0.000 0.771 122 V N -1.471 118.398 119.914 -0.075 0.000 2.398 122 V HA -0.072 4.048 4.120 0.000 0.000 0.236 122 V C 2.389 178.419 176.094 -0.107 0.000 1.054 122 V CA 0.958 63.208 62.300 -0.082 0.000 1.060 122 V CB -1.391 30.377 31.823 -0.092 0.000 0.707 122 V HN -0.046 nan 8.190 nan 0.000 0.480 123 L N 1.079 122.199 121.223 -0.173 0.000 2.083 123 L HA -0.045 4.295 4.340 0.000 0.000 0.209 123 L C 2.701 179.493 176.870 -0.130 0.000 1.083 123 L CA 1.797 56.507 54.840 -0.217 0.000 0.752 123 L CB -1.278 40.556 42.059 -0.375 0.000 0.899 123 L HN 0.526 nan 8.230 nan 0.000 0.433 124 G N 0.886 109.625 108.800 -0.101 0.000 2.480 124 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 124 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 124 G C -0.493 174.380 174.900 -0.045 0.000 1.200 124 G CA 0.785 45.847 45.100 -0.063 0.000 0.782 124 G HN 0.323 nan 8.290 nan 0.000 0.554 125 P HA -0.041 nan 4.420 nan 0.000 0.218 125 P C 1.797 179.081 177.300 -0.027 0.000 1.146 125 P CA 0.944 64.027 63.100 -0.029 0.000 0.813 125 P CB 0.006 31.689 31.700 -0.027 0.000 0.778 126 R N -2.297 118.180 120.500 -0.038 0.000 2.276 126 R HA 0.220 4.560 4.340 0.000 0.000 0.196 126 R C 1.414 177.700 176.300 -0.024 0.000 0.961 126 R CA 0.732 56.815 56.100 -0.029 0.000 1.024 126 R CB -0.291 29.988 30.300 -0.036 0.000 0.940 126 R HN 0.157 nan 8.270 nan 0.000 0.480 127 G N 1.350 110.134 108.800 -0.028 0.000 2.159 127 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 127 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 127 G C 0.430 175.327 174.900 -0.005 0.000 0.977 127 G CA 0.215 45.307 45.100 -0.013 0.000 0.652 127 G HN 0.297 nan 8.290 nan 0.000 0.531 128 K N 0.180 120.561 120.400 -0.031 0.000 2.684 128 K HA 0.319 4.639 4.320 0.000 0.000 0.215 128 K C 0.933 177.482 176.600 -0.085 0.000 1.073 128 K CA -0.458 55.831 56.287 0.004 0.000 1.197 128 K CB 0.176 32.699 32.500 0.039 0.000 0.955 128 K HN 0.264 nan 8.250 nan 0.000 0.473 129 M N 3.129 122.691 119.600 -0.064 0.000 2.252 129 M HA 0.082 4.562 4.480 0.000 0.000 0.348 129 M C -2.056 174.257 176.300 0.022 0.000 1.334 129 M CA -1.777 53.479 55.300 -0.074 0.000 1.071 129 M CB 0.003 32.579 32.600 -0.040 0.000 1.763 129 M HN 0.007 nan 8.290 nan 0.000 0.452 130 P HA 0.016 nan 4.420 nan 0.000 0.268 130 P C -0.908 176.455 177.300 0.104 0.000 1.205 130 P CA -0.088 63.097 63.100 0.142 0.000 0.771 130 P CB 0.429 32.215 31.700 0.145 0.000 0.858 131 Q N 4.350 124.225 119.800 0.124 0.000 2.295 131 Q HA 0.245 4.585 4.340 0.000 0.000 0.259 131 Q C -2.061 173.975 176.000 0.060 0.000 0.976 131 Q CA -1.927 53.924 55.803 0.080 0.000 0.923 131 Q CB 0.627 29.412 28.738 0.077 0.000 1.185 131 Q HN 0.326 nan 8.270 nan 0.000 0.410 132 P HA 0.088 nan 4.420 nan 0.000 0.285 132 P C -1.110 176.202 177.300 0.021 0.000 1.259 132 P CA -0.250 62.867 63.100 0.030 0.000 0.794 132 P CB 1.233 32.946 31.700 0.022 0.000 0.940 133 V N 0.142 120.068 119.914 0.019 0.000 2.823 133 V HA 0.620 4.740 4.120 0.000 0.000 0.312 133 V C -2.653 173.447 176.094 0.009 0.000 1.072 133 V CA -3.190 59.116 62.300 0.011 0.000 0.937 133 V CB 1.630 33.459 31.823 0.009 0.000 1.013 133 V HN 0.362 nan 8.190 nan 0.000 0.430 134 P HA 0.090 nan 4.420 nan 0.000 0.266 134 P C 0.908 178.211 177.300 0.005 0.000 1.193 134 P CA 0.656 63.759 63.100 0.005 0.000 0.770 134 P CB 1.050 32.751 31.700 0.002 0.000 0.836 135 A N 3.473 126.297 122.820 0.006 0.000 2.032 135 A HA -0.227 4.093 4.320 0.000 0.000 0.221 135 A C 1.634 179.220 177.584 0.004 0.000 1.165 135 A CA 2.040 54.080 52.037 0.006 0.000 0.645 135 A CB -1.041 17.962 19.000 0.005 0.000 0.807 135 A HN 0.767 nan 8.150 nan 0.000 0.453 136 N N -0.329 118.372 118.700 0.003 0.000 2.203 136 N HA 0.292 5.033 4.740 0.000 0.000 0.207 136 N C 0.424 175.934 175.510 0.001 0.000 1.130 136 N CA 0.556 53.607 53.050 0.002 0.000 0.861 136 N CB -0.424 38.064 38.487 0.001 0.000 1.005 136 N HN 0.341 nan 8.380 nan 0.000 0.507 137 A N 1.296 124.117 122.820 0.001 0.000 2.586 137 A HA -0.059 4.261 4.320 0.000 0.000 0.231 137 A C 0.282 177.864 177.584 -0.002 0.000 1.055 137 A CA -0.025 52.012 52.037 -0.001 0.000 0.756 137 A CB -0.369 18.631 19.000 -0.001 0.000 0.988 137 A HN 0.613 nan 8.150 nan 0.000 0.509 138 N N 2.101 120.798 118.700 -0.005 0.000 2.420 138 N HA 0.243 4.983 4.740 0.000 0.000 0.249 138 N C 0.606 176.111 175.510 -0.008 0.000 1.033 138 N CA -0.545 52.502 53.050 -0.006 0.000 0.944 138 N CB 0.285 38.769 38.487 -0.006 0.000 1.113 138 N HN 0.632 nan 8.380 nan 0.000 0.502 139 L N 2.964 124.183 121.223 -0.007 0.000 2.353 139 L HA -0.140 4.200 4.340 0.000 0.000 0.220 139 L C 2.127 178.988 176.870 -0.015 0.000 1.133 139 L CA 1.067 55.901 54.840 -0.010 0.000 0.798 139 L CB -0.149 41.906 42.059 -0.007 0.000 0.922 139 L HN 0.653 nan 8.230 nan 0.000 0.445 140 T N -0.721 113.825 114.554 -0.013 0.000 2.812 140 T HA -0.073 4.277 4.350 0.000 0.000 0.264 140 T C -0.461 174.227 174.700 -0.021 0.000 1.042 140 T CA 0.957 63.048 62.100 -0.015 0.000 1.140 140 T CB -0.889 67.972 68.868 -0.011 0.000 0.870 140 T HN 0.235 nan 8.240 nan 0.000 0.445 141 P HA -0.048 nan 4.420 nan 0.000 0.215 141 P C 1.668 178.946 177.300 -0.037 0.000 1.157 141 P CA 0.608 63.693 63.100 -0.025 0.000 0.868 141 P CB -0.107 31.580 31.700 -0.021 0.000 0.788 142 L N -0.592 120.609 121.223 -0.037 0.000 2.017 142 L HA -0.114 4.226 4.340 0.000 0.000 0.208 142 L C 2.202 179.029 176.870 -0.073 0.000 1.073 142 L CA 1.974 56.783 54.840 -0.052 0.000 0.745 142 L CB -1.241 40.795 42.059 -0.038 0.000 0.894 142 L HN -0.096 nan 8.230 nan 0.000 0.432 143 V N -0.453 119.427 119.914 -0.056 0.000 2.667 143 V HA -0.177 3.943 4.120 0.000 0.000 0.252 143 V C 2.549 178.604 176.094 -0.064 0.000 1.065 143 V CA 0.980 63.244 62.300 -0.060 0.000 1.083 143 V CB -0.286 31.517 31.823 -0.033 0.000 0.692 143 V HN 0.410 nan 8.190 nan 0.000 0.468 144 E N 0.238 120.407 120.200 -0.051 0.000 2.017 144 E HA -0.243 4.107 4.350 0.000 0.000 0.193 144 E C 2.352 178.914 176.600 -0.063 0.000 0.997 144 E CA 1.366 57.739 56.400 -0.045 0.000 0.804 144 E CB -0.293 29.387 29.700 -0.033 0.000 0.757 144 E HN 0.483 nan 8.360 nan 0.000 0.448 145 R N 0.805 121.259 120.500 -0.076 0.000 2.097 145 R HA -0.137 4.203 4.340 0.000 0.000 0.236 145 R C 2.644 178.851 176.300 -0.155 0.000 1.135 145 R CA 1.298 57.342 56.100 -0.094 0.000 0.934 145 R CB -0.459 29.787 30.300 -0.090 0.000 0.846 145 R HN 0.139 nan 8.270 nan 0.000 0.431 146 L N 0.761 121.845 121.223 -0.232 0.000 2.127 146 L HA -0.182 4.158 4.340 0.000 0.000 0.211 146 L C 2.388 179.059 176.870 -0.331 0.000 1.089 146 L CA 1.451 56.020 54.840 -0.452 0.000 0.757 146 L CB -0.294 41.452 42.059 -0.521 0.000 0.899 146 L HN 0.246 nan 8.230 nan 0.000 0.434 147 K N 0.608 120.925 120.400 -0.137 0.000 2.360 147 K HA -0.148 4.172 4.320 0.000 0.000 0.201 147 K C 1.070 177.669 176.600 -0.002 0.000 1.046 147 K CA 1.016 57.283 56.287 -0.033 0.000 0.945 147 K CB 0.059 32.549 32.500 -0.016 0.000 0.750 147 K HN 0.443 nan 8.250 nan 0.000 0.464 148 K N -0.382 119.996 120.400 -0.036 0.000 2.564 148 K HA 0.171 4.491 4.320 0.000 0.000 0.205 148 K C -0.489 176.108 176.600 -0.005 0.000 1.053 148 K CA -0.219 56.067 56.287 -0.002 0.000 1.072 148 K CB 1.038 33.534 32.500 -0.006 0.000 0.822 148 K HN -0.253 nan 8.250 nan 0.000 0.497 149 T N 2.057 116.585 114.554 -0.044 0.000 2.795 149 T HA 0.367 4.717 4.350 0.000 0.000 0.282 149 T C -0.018 174.800 174.700 0.196 0.000 0.980 149 T CA -0.651 61.434 62.100 -0.025 0.000 1.012 149 T CB 1.579 70.289 68.868 -0.263 0.000 0.936 149 T HN 0.209 nan 8.240 nan 0.000 0.457 150 V N 1.696 121.717 119.914 0.180 0.000 3.158 150 V HA 0.803 4.923 4.120 0.000 0.000 0.315 150 V C -1.128 175.072 176.094 0.176 0.000 1.148 150 V CA -1.364 61.067 62.300 0.218 0.000 1.042 150 V CB 1.616 33.530 31.823 0.151 0.000 1.101 150 V HN 0.742 nan 8.190 nan 0.000 0.448 151 L N 1.622 122.929 121.223 0.140 0.000 2.415 151 L HA 0.570 4.910 4.340 0.000 0.000 0.268 151 L C -0.542 176.343 176.870 0.025 0.000 0.984 151 L CA -0.370 54.522 54.840 0.086 0.000 0.853 151 L CB 1.406 43.525 42.059 0.100 0.000 1.215 151 L HN 0.513 nan 8.230 nan 0.000 0.419 152 I N 2.823 123.365 120.570 -0.048 0.000 2.683 152 I HA 0.022 4.192 4.170 0.000 0.000 0.286 152 I C 0.289 176.265 176.117 -0.234 0.000 1.175 152 I CA 0.780 61.946 61.300 -0.223 0.000 1.429 152 I CB 0.311 38.099 38.000 -0.353 0.000 1.371 152 I HN 0.725 nan 8.210 nan 0.000 0.569 153 N N 3.534 122.089 118.700 -0.242 0.000 2.594 153 N HA 0.127 4.867 4.740 0.000 0.000 0.280 153 N C 0.605 176.053 175.510 -0.104 0.000 1.156 153 N CA -0.207 52.755 53.050 -0.147 0.000 0.831 153 N CB 1.055 39.520 38.487 -0.038 0.000 1.379 153 N HN 0.684 nan 8.380 nan 0.000 0.536 154 T N -0.012 114.466 114.554 -0.126 0.000 2.951 154 T HA 0.073 4.423 4.350 0.000 0.000 0.268 154 T C 1.074 175.794 174.700 0.033 0.000 1.073 154 T CA 0.505 62.608 62.100 0.005 0.000 1.134 154 T CB 0.117 69.010 68.868 0.042 0.000 0.884 154 T HN 0.622 nan 8.240 nan 0.000 0.479 155 R N 1.453 121.958 120.500 0.009 0.000 3.748 155 R HA -0.171 4.169 4.340 0.000 0.000 0.513 155 R C -0.736 175.578 176.300 0.024 0.000 0.241 155 R CA 1.475 57.586 56.100 0.017 0.000 1.601 155 R CB -1.236 29.081 30.300 0.027 0.000 0.984 155 R HN 0.664 nan 8.270 nan 0.000 0.573 156 D N 1.413 121.827 120.400 0.024 0.000 2.994 156 D HA 0.265 4.905 4.640 0.000 0.000 0.240 156 D C -0.229 176.087 176.300 0.027 0.000 1.195 156 D CA 0.212 54.225 54.000 0.023 0.000 0.957 156 D CB 0.249 41.058 40.800 0.016 0.000 1.105 156 D HN 0.346 nan 8.370 nan 0.000 0.477 157 K N 0.689 121.112 120.400 0.039 0.000 2.546 157 K HA 0.282 4.602 4.320 0.000 0.000 0.264 157 K C -2.799 173.835 176.600 0.056 0.000 0.937 157 K CA -1.864 54.446 56.287 0.039 0.000 0.833 157 K CB 2.381 34.906 32.500 0.042 0.000 1.378 157 K HN -0.209 nan 8.250 nan 0.000 0.432 158 P HA 0.105 nan 4.420 nan 0.000 0.237 158 P C -1.089 176.245 177.300 0.056 0.000 1.723 158 P CA 0.020 63.149 63.100 0.049 0.000 0.882 158 P CB -0.240 31.467 31.700 0.012 0.000 1.810 159 L N 1.652 122.928 121.223 0.089 0.000 2.592 159 L HA 0.640 4.980 4.340 0.000 0.000 0.258 159 L C -1.647 175.280 176.870 0.095 0.000 0.926 159 L CA -0.819 54.033 54.840 0.021 0.000 0.885 159 L CB 1.652 43.690 42.059 -0.035 0.000 1.380 159 L HN 0.005 nan 8.230 nan 0.000 0.415 160 F N 1.293 121.137 119.950 -0.177 0.000 2.693 160 F HA 0.695 5.222 4.527 0.000 0.000 0.309 160 F C -1.502 174.095 175.800 -0.337 0.000 1.129 160 F CA -0.693 57.163 58.000 -0.239 0.000 0.948 160 F CB 1.401 40.370 39.000 -0.052 0.000 1.315 160 F HN 0.520 nan 8.300 nan 0.000 0.447 161 H N 0.776 119.993 119.070 0.246 0.000 2.670 161 H HA 0.855 5.411 4.556 0.000 0.000 0.361 161 H C -1.173 174.319 175.328 0.273 0.000 1.169 161 H CA -1.266 54.871 56.048 0.148 0.000 1.198 161 H CB 2.442 32.258 29.762 0.090 0.000 1.700 161 H HN 0.708 nan 8.280 nan 0.000 0.542 162 V N 0.683 120.794 119.914 0.329 0.000 2.851 162 V HA 0.202 4.322 4.120 0.000 0.000 0.307 162 V C -0.333 175.868 176.094 0.178 0.000 1.129 162 V CA -1.230 61.226 62.300 0.260 0.000 0.932 162 V CB 2.084 34.081 31.823 0.289 0.000 1.024 162 V HN 0.550 nan 8.190 nan 0.000 0.426 163 L N 4.196 125.500 121.223 0.136 0.000 2.290 163 L HA 0.658 4.998 4.340 0.000 0.000 0.284 163 L C 0.814 177.743 176.870 0.099 0.000 1.078 163 L CA -0.086 54.817 54.840 0.105 0.000 0.815 163 L CB 0.661 42.770 42.059 0.083 0.000 1.162 163 L HN 0.817 nan 8.230 nan 0.000 0.435 164 V N 1.015 120.981 119.914 0.086 0.000 3.647 164 V HA 0.751 4.871 4.120 0.000 0.000 0.279 164 V C 0.880 177.010 176.094 0.060 0.000 1.314 164 V CA 0.592 62.937 62.300 0.074 0.000 1.125 164 V CB -0.664 31.200 31.823 0.068 0.000 0.907 164 V HN 1.355 nan 8.190 nan 0.000 0.434 165 G N 1.135 109.970 108.800 0.058 0.000 2.339 165 G HA2 0.221 4.181 3.960 0.000 0.000 0.275 165 G HA3 0.221 4.181 3.960 0.000 0.000 0.275 165 G C -1.485 173.442 174.900 0.044 0.000 1.323 165 G CA -0.278 44.851 45.100 0.048 0.000 0.927 165 G HN 0.829 nan 8.290 nan 0.000 0.486 166 N N -1.042 117.680 118.700 0.036 0.000 2.701 166 N HA 0.458 5.198 4.740 0.000 0.000 0.290 166 N C 0.716 176.234 175.510 0.014 0.000 1.338 166 N CA -0.133 52.935 53.050 0.030 0.000 0.799 166 N CB 0.903 39.412 38.487 0.037 0.000 1.491 166 N HN 0.604 nan 8.380 nan 0.000 0.540 167 E N -0.067 120.132 120.200 -0.002 0.000 2.136 167 E HA -0.214 4.136 4.350 0.000 0.000 0.202 167 E C 0.400 176.994 176.600 -0.009 0.000 1.019 167 E CA 1.376 57.766 56.400 -0.016 0.000 0.819 167 E CB -0.135 29.540 29.700 -0.042 0.000 0.739 167 E HN 0.488 nan 8.360 nan 0.000 0.458 168 K N -0.022 120.376 120.400 -0.003 0.000 2.611 168 K HA 0.048 4.368 4.320 0.000 0.000 0.193 168 K C 0.252 176.854 176.600 0.004 0.000 1.026 168 K CA 0.234 56.521 56.287 -0.000 0.000 1.063 168 K CB 0.027 32.529 32.500 0.004 0.000 0.839 168 K HN 0.153 nan 8.250 nan 0.000 0.505 169 M N 0.239 119.843 119.600 0.006 0.000 2.578 169 M HA 0.113 4.593 4.480 0.000 0.000 0.321 169 M C 0.329 176.633 176.300 0.006 0.000 1.182 169 M CA -0.685 54.621 55.300 0.009 0.000 0.965 169 M CB 1.985 34.593 32.600 0.015 0.000 1.694 169 M HN -0.063 nan 8.290 nan 0.000 0.461 170 S N -0.119 115.585 115.700 0.007 0.000 2.600 170 S HA 0.106 4.576 4.470 0.000 0.000 0.265 170 S C 0.441 175.045 174.600 0.007 0.000 1.325 170 S CA -0.585 57.618 58.200 0.005 0.000 1.002 170 S CB 0.621 63.824 63.200 0.005 0.000 0.921 170 S HN 0.730 nan 8.310 nan 0.000 0.554 171 D N 1.254 121.657 120.400 0.005 0.000 2.149 171 D HA -0.137 4.503 4.640 0.000 0.000 0.198 171 D C 1.667 177.971 176.300 0.007 0.000 0.990 171 D CA 1.600 55.603 54.000 0.006 0.000 0.839 171 D CB -0.118 40.684 40.800 0.004 0.000 0.948 171 D HN 0.765 nan 8.370 nan 0.000 0.460 172 E N 0.832 121.036 120.200 0.007 0.000 2.106 172 E HA -0.141 4.209 4.350 0.000 0.000 0.192 172 E C 1.999 178.605 176.600 0.010 0.000 0.984 172 E CA 0.689 57.093 56.400 0.007 0.000 0.806 172 E CB 0.034 29.737 29.700 0.006 0.000 0.750 172 E HN 0.384 nan 8.360 nan 0.000 0.458 173 E N 0.499 120.705 120.200 0.011 0.000 2.072 173 E HA -0.097 4.253 4.350 0.000 0.000 0.190 173 E C 2.048 178.659 176.600 0.018 0.000 0.982 173 E CA 0.586 56.994 56.400 0.014 0.000 0.803 173 E CB 0.050 29.759 29.700 0.014 0.000 0.755 173 E HN 0.223 nan 8.360 nan 0.000 0.453 174 L N 0.461 121.695 121.223 0.018 0.000 2.291 174 L HA -0.063 4.277 4.340 0.000 0.000 0.214 174 L C 2.390 179.273 176.870 0.022 0.000 1.120 174 L CA 0.498 55.351 54.840 0.023 0.000 0.799 174 L CB -0.294 41.778 42.059 0.021 0.000 0.925 174 L HN 0.125 nan 8.230 nan 0.000 0.446 175 A N 0.048 122.878 122.820 0.017 0.000 1.854 175 A HA -0.201 4.119 4.320 0.000 0.000 0.214 175 A C 2.245 179.839 177.584 0.017 0.000 1.192 175 A CA 1.347 53.393 52.037 0.015 0.000 0.611 175 A CB -0.380 18.626 19.000 0.010 0.000 0.832 175 A HN 0.389 nan 8.150 nan 0.000 0.442 176 E N -0.426 119.784 120.200 0.017 0.000 2.338 176 E HA -0.163 4.187 4.350 0.000 0.000 0.197 176 E C 1.390 178.005 176.600 0.024 0.000 1.007 176 E CA 0.877 57.288 56.400 0.018 0.000 0.849 176 E CB -0.042 29.667 29.700 0.015 0.000 0.774 176 E HN 0.559 nan 8.360 nan 0.000 0.506 177 N N 0.048 118.765 118.700 0.028 0.000 2.220 177 N HA 0.011 4.751 4.740 0.000 0.000 0.182 177 N C 1.649 177.186 175.510 0.045 0.000 1.023 177 N CA 0.712 53.784 53.050 0.037 0.000 0.856 177 N CB 0.030 38.541 38.487 0.041 0.000 0.997 177 N HN 0.150 nan 8.380 nan 0.000 0.429 178 I N 0.870 121.465 120.570 0.042 0.000 2.286 178 I HA -0.213 3.957 4.170 0.000 0.000 0.248 178 I C 2.175 178.317 176.117 0.042 0.000 1.115 178 I CA 1.067 62.394 61.300 0.044 0.000 1.392 178 I CB -0.127 37.892 38.000 0.032 0.000 1.065 178 I HN 0.259 nan 8.210 nan 0.000 0.418 179 E N 1.107 121.327 120.200 0.032 0.000 2.204 179 E HA -0.195 4.155 4.350 0.000 0.000 0.194 179 E C 2.207 178.828 176.600 0.035 0.000 0.989 179 E CA 1.037 57.454 56.400 0.030 0.000 0.824 179 E CB 0.051 29.764 29.700 0.021 0.000 0.756 179 E HN 0.497 nan 8.360 nan 0.000 0.477 180 A N 0.710 123.553 122.820 0.037 0.000 2.014 180 A HA -0.081 4.239 4.320 0.000 0.000 0.218 180 A C 1.935 179.548 177.584 0.049 0.000 1.163 180 A CA 0.631 52.689 52.037 0.036 0.000 0.652 180 A CB -0.181 18.839 19.000 0.033 0.000 0.808 180 A HN 0.236 nan 8.150 nan 0.000 0.449 181 I N 0.049 120.661 120.570 0.069 0.000 2.206 181 I HA -0.140 4.030 4.170 0.000 0.000 0.239 181 I C 2.450 178.630 176.117 0.105 0.000 1.078 181 I CA 0.970 62.332 61.300 0.103 0.000 1.367 181 I CB -1.567 36.522 38.000 0.148 0.000 1.078 181 I HN 0.262 nan 8.210 nan 0.000 0.413 182 L N 0.483 121.761 121.223 0.091 0.000 2.081 182 L HA -0.268 4.072 4.340 0.000 0.000 0.212 182 L C 2.029 178.941 176.870 0.071 0.000 1.080 182 L CA 1.685 56.577 54.840 0.086 0.000 0.754 182 L CB -0.938 41.154 42.059 0.057 0.000 0.893 182 L HN 0.352 nan 8.230 nan 0.000 0.433 183 N N -1.296 117.434 118.700 0.050 0.000 2.519 183 N HA -0.130 4.610 4.740 0.000 0.000 0.186 183 N C 1.449 176.973 175.510 0.023 0.000 1.062 183 N CA 1.145 54.216 53.050 0.035 0.000 0.910 183 N CB 0.209 38.711 38.487 0.025 0.000 0.958 183 N HN 0.267 nan 8.380 nan 0.000 0.445 184 T N -1.378 113.191 114.554 0.024 0.000 2.983 184 T HA 0.036 4.387 4.350 0.000 0.000 0.250 184 T C 1.955 176.629 174.700 -0.043 0.000 1.037 184 T CA 0.267 62.360 62.100 -0.011 0.000 1.142 184 T CB -0.019 68.847 68.868 -0.004 0.000 0.876 184 T HN -0.059 nan 8.240 nan 0.000 0.455 185 V N 1.732 121.659 119.914 0.022 0.000 2.261 185 V HA -0.189 3.931 4.120 0.000 0.000 0.246 185 V C 2.759 178.876 176.094 0.038 0.000 1.047 185 V CA 2.094 64.417 62.300 0.038 0.000 1.015 185 V CB -0.896 31.062 31.823 0.225 0.000 0.642 185 V HN 0.507 nan 8.190 nan 0.000 0.446 186 S N -0.555 115.195 115.700 0.084 0.000 2.374 186 S HA -0.283 4.188 4.470 0.000 0.000 0.227 186 S C 2.185 176.813 174.600 0.046 0.000 1.037 186 S CA 1.987 60.240 58.200 0.087 0.000 1.024 186 S CB -0.301 62.937 63.200 0.065 0.000 0.861 186 S HN 0.547 nan 8.310 nan 0.000 0.456 187 R N 0.329 120.828 120.500 -0.003 0.000 2.115 187 R HA 0.043 4.383 4.340 0.000 0.000 0.226 187 R C 2.595 178.863 176.300 -0.054 0.000 1.100 187 R CA 1.171 57.259 56.100 -0.019 0.000 0.980 187 R CB -0.174 30.108 30.300 -0.030 0.000 0.875 187 R HN 0.411 nan 8.270 nan 0.000 0.445 188 K N -0.116 120.187 120.400 -0.163 0.000 1.973 188 K HA -0.082 4.238 4.320 0.000 0.000 0.210 188 K C -0.108 176.426 176.600 -0.110 0.000 1.045 188 K CA 1.082 57.205 56.287 -0.273 0.000 0.937 188 K CB -0.015 32.065 32.500 -0.700 0.000 0.721 188 K HN -0.073 nan 8.250 nan 0.000 0.438 189 Y N 1.641 121.998 120.300 0.095 0.000 2.309 189 Y HA 0.019 4.569 4.550 0.000 0.000 0.327 189 Y C 1.324 177.296 175.900 0.121 0.000 1.172 189 Y CA -0.589 57.593 58.100 0.137 0.000 1.280 189 Y CB 0.864 39.482 38.460 0.263 0.000 1.234 189 Y HN 0.283 nan 8.280 nan 0.000 0.512 190 E N 0.337 120.697 120.200 0.266 0.000 2.371 190 E HA -0.046 4.304 4.350 0.000 0.000 0.194 190 E C 0.832 177.493 176.600 0.102 0.000 1.012 190 E CA 0.703 57.189 56.400 0.145 0.000 0.860 190 E CB 0.013 29.770 29.700 0.094 0.000 0.811 190 E HN 0.563 nan 8.360 nan 0.000 0.502 191 K N 0.823 121.298 120.400 0.124 0.000 2.418 191 K HA 0.095 4.415 4.320 0.000 0.000 0.195 191 K C 1.004 177.611 176.600 0.011 0.000 1.035 191 K CA 0.519 56.782 56.287 -0.039 0.000 1.003 191 K CB 0.415 32.769 32.500 -0.244 0.000 0.793 191 K HN 0.309 nan 8.250 nan 0.000 0.494 192 G N 1.520 110.406 108.800 0.144 0.000 2.509 192 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 192 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 192 G C 0.351 175.365 174.900 0.190 0.000 1.152 192 G CA -0.211 44.983 45.100 0.157 0.000 0.951 192 G HN 0.172 nan 8.290 nan 0.000 0.559 193 L N 1.072 122.373 121.223 0.130 0.000 2.645 193 L HA 0.231 4.571 4.340 0.000 0.000 0.235 193 L C 2.127 179.046 176.870 0.082 0.000 1.150 193 L CA 0.684 55.597 54.840 0.121 0.000 0.911 193 L CB -0.347 41.761 42.059 0.081 0.000 1.077 193 L HN 0.559 nan 8.230 nan 0.000 0.438 194 Y N -0.078 120.155 120.300 -0.112 0.000 2.274 194 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 194 Y C 2.388 178.172 175.900 -0.194 0.000 1.145 194 Y CA 1.492 59.478 58.100 -0.191 0.000 1.203 194 Y CB -0.083 38.199 38.460 -0.297 0.000 0.984 194 Y HN 0.270 nan 8.280 nan 0.000 0.533 195 H N -0.407 118.679 119.070 0.026 0.000 2.556 195 H HA 0.155 4.711 4.556 0.000 0.000 0.268 195 H C -0.066 175.220 175.328 -0.071 0.000 0.996 195 H CA 0.480 56.471 56.048 -0.096 0.000 1.157 195 H CB -0.451 29.274 29.762 -0.061 0.000 1.355 195 H HN 0.066 nan 8.280 nan 0.000 0.597 196 V N 2.352 122.283 119.914 0.027 0.000 2.320 196 V HA 0.028 4.148 4.120 0.000 0.000 0.265 196 V C 1.624 177.673 176.094 -0.074 0.000 1.048 196 V CA -0.272 62.029 62.300 0.001 0.000 0.865 196 V CB 1.592 33.425 31.823 0.016 0.000 1.043 196 V HN 0.230 nan 8.190 nan 0.000 0.474 197 K N 3.479 123.833 120.400 -0.076 0.000 2.026 197 K HA -0.065 4.255 4.320 0.000 0.000 0.208 197 K C 0.669 177.216 176.600 -0.087 0.000 1.048 197 K CA 1.551 57.785 56.287 -0.089 0.000 0.929 197 K CB 0.234 32.700 32.500 -0.057 0.000 0.713 197 K HN 0.810 nan 8.250 nan 0.000 0.439 198 S N -1.777 113.868 115.700 -0.091 0.000 2.552 198 S HA 0.681 5.151 4.470 0.000 0.000 0.272 198 S C -1.507 172.962 174.600 -0.220 0.000 1.150 198 S CA -0.849 57.242 58.200 -0.181 0.000 0.849 198 S CB 2.000 65.104 63.200 -0.161 0.000 1.113 198 S HN 0.244 nan 8.310 nan 0.000 0.458 199 A N 1.231 123.821 122.820 -0.383 0.000 2.427 199 A HA 0.807 5.127 4.320 0.000 0.000 0.298 199 A C -1.839 175.483 177.584 -0.436 0.000 1.036 199 A CA -0.700 51.172 52.037 -0.275 0.000 0.701 199 A CB 0.860 19.762 19.000 -0.163 0.000 1.250 199 A HN 0.759 nan 8.150 nan 0.000 0.412 200 Y N 0.408 120.669 120.300 -0.064 0.000 2.549 200 Y HA 0.691 5.241 4.550 0.000 0.000 0.339 200 Y C 0.967 176.852 175.900 -0.025 0.000 1.053 200 Y CA -0.312 57.766 58.100 -0.037 0.000 1.105 200 Y CB 2.436 40.877 38.460 -0.031 0.000 1.258 200 Y HN 0.723 nan 8.280 nan 0.000 0.478 201 T N -0.285 114.357 114.554 0.147 0.000 2.912 201 T HA 0.731 5.081 4.350 0.000 0.000 0.288 201 T C -1.073 173.685 174.700 0.097 0.000 1.030 201 T CA -1.122 61.034 62.100 0.093 0.000 1.020 201 T CB 2.383 71.284 68.868 0.054 0.000 1.056 201 T HN 0.619 nan 8.240 nan 0.000 0.480 202 K N 1.512 121.955 120.400 0.072 0.000 2.557 202 K HA 0.479 4.799 4.320 0.000 0.000 0.261 202 K C -1.421 175.204 176.600 0.042 0.000 0.932 202 K CA -0.786 55.534 56.287 0.055 0.000 0.829 202 K CB 2.142 34.675 32.500 0.055 0.000 1.358 202 K HN 0.643 nan 8.250 nan 0.000 0.430 203 L N 1.949 123.189 121.223 0.028 0.000 2.454 203 L HA 0.262 4.602 4.340 0.000 0.000 0.256 203 L C 1.575 178.465 176.870 0.034 0.000 1.136 203 L CA -0.344 54.508 54.840 0.020 0.000 0.804 203 L CB 1.287 43.341 42.059 -0.008 0.000 1.181 203 L HN 0.872 nan 8.230 nan 0.000 0.469 204 T N -0.069 114.518 114.554 0.055 0.000 2.665 204 T HA -0.185 4.165 4.350 0.000 0.000 0.268 204 T C 1.244 176.001 174.700 0.094 0.000 1.035 204 T CA 1.730 63.893 62.100 0.105 0.000 1.151 204 T CB -0.103 68.910 68.868 0.242 0.000 0.862 204 T HN 0.447 nan 8.240 nan 0.000 0.438 205 M N 0.829 120.474 119.600 0.075 0.000 2.589 205 M HA 0.308 4.788 4.480 0.000 0.000 0.344 205 M C 0.814 177.122 176.300 0.014 0.000 1.168 205 M CA -0.389 54.944 55.300 0.055 0.000 0.956 205 M CB 0.897 33.548 32.600 0.086 0.000 1.370 205 M HN 0.197 nan 8.290 nan 0.000 0.518 206 G N 1.339 110.144 108.800 0.007 0.000 2.528 206 G HA2 0.530 4.490 3.960 0.000 0.000 0.289 206 G HA3 0.530 4.490 3.960 0.000 0.000 0.289 206 G C -2.989 171.914 174.900 0.006 0.000 1.192 206 G CA -0.939 44.161 45.100 0.001 0.000 0.921 206 G HN 0.056 nan 8.290 nan 0.000 0.512 207 P HA 0.317 nan 4.420 nan 0.000 0.279 207 P C -2.512 174.800 177.300 0.020 0.000 1.252 207 P CA -1.526 61.578 63.100 0.006 0.000 0.811 207 P CB 1.180 32.884 31.700 0.006 0.000 1.035 208 P HA 0.323 nan 4.420 nan 0.000 0.292 208 P C -1.420 175.969 177.300 0.150 0.000 1.287 208 P CA -0.399 62.740 63.100 0.065 0.000 0.800 208 P CB 0.943 32.624 31.700 -0.032 0.000 0.945 209 A N 4.005 126.928 122.820 0.172 0.000 2.291 209 A HA 0.403 4.723 4.320 0.000 0.000 0.311 209 A C 0.334 177.995 177.584 0.130 0.000 1.224 209 A CA -0.708 51.418 52.037 0.148 0.000 0.821 209 A CB 0.626 19.668 19.000 0.069 0.000 1.172 209 A HN 0.612 nan 8.150 nan 0.000 0.494 210 Q N 2.766 122.603 119.800 0.061 0.000 2.332 210 Q HA 0.453 4.793 4.340 0.000 0.000 0.263 210 Q C -0.659 175.234 176.000 -0.179 0.000 0.979 210 Q CA -0.125 55.507 55.803 -0.286 0.000 0.885 210 Q CB 0.695 29.034 28.738 -0.665 0.000 1.218 210 Q HN 0.628 nan 8.270 nan 0.000 0.405 211 I N 2.331 122.787 120.570 -0.189 0.000 2.662 211 I HA -0.074 4.096 4.170 0.000 0.000 0.285 211 I C 0.631 176.675 176.117 -0.121 0.000 1.161 211 I CA 0.269 61.499 61.300 -0.116 0.000 1.415 211 I CB 0.189 38.130 38.000 -0.098 0.000 1.385 211 I HN 0.761 nan 8.210 nan 0.000 0.552 212 E N 7.752 127.904 120.200 -0.079 0.000 2.161 212 E HA 0.094 4.444 4.350 0.000 0.000 0.263 212 E C -0.427 176.137 176.600 -0.059 0.000 1.185 212 E CA 0.002 56.362 56.400 -0.068 0.000 0.938 212 E CB 0.240 29.913 29.700 -0.043 0.000 1.023 212 E HN 0.401 nan 8.360 nan 0.000 0.433 213 K N 0.000 120.356 120.400 -0.074 0.000 2.780 213 K HA 0.000 4.320 4.320 0.000 0.000 0.191 213 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 213 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543