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 3ijp_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMRLTVVGAN GRMGRELITA IQRRKDVELC AVLVRKGSSF VDKDASILIG DATA SEQUENCE SDFLGVRITD DPESAFSNTE GILDFSQPQA SVLYANYAAQ KSLIHIIGTT DATA SEQUENCE GFSKTEEAQI ADFAKYTTIV KSGNMSLGVN LLANLVKRAA KALDDDFDIE DATA SEQUENCE IYEMHHANKV DSPSGTALLL GQAAAEGRNI MLKNVSVNGR SGHTGKREKG DATA SEQUENCE TIGFACSRGG TVIGDHSITF AGENERIVLS HIAQERSIFA NGALKAALWA DATA SEQUENCE KNHENGLYSM LDVLGL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.013 0.000 1.055 0 S CA 0.000 58.207 58.200 0.011 0.000 1.107 0 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1 M N 4.478 124.089 119.600 0.018 0.000 2.200 1 M HA 0.414 4.894 4.480 0.000 0.000 0.355 1 M C -0.142 176.170 176.300 0.021 0.000 1.283 1 M CA -0.060 55.253 55.300 0.022 0.000 1.124 1 M CB 0.355 32.973 32.600 0.031 0.000 1.625 1 M HN 0.578 nan 8.290 nan 0.000 0.463 2 R N 5.362 125.873 120.500 0.020 0.000 2.234 2 R HA 0.570 4.910 4.340 0.000 0.000 0.324 2 R C -1.323 174.992 176.300 0.025 0.000 1.054 2 R CA -0.168 55.942 56.100 0.018 0.000 0.912 2 R CB 0.602 30.910 30.300 0.014 0.000 1.030 2 R HN 0.694 nan 8.270 nan 0.000 0.455 3 L N 1.649 122.886 121.223 0.025 0.000 2.370 3 L HA 0.501 4.841 4.340 0.000 0.000 0.266 3 L C -0.253 176.638 176.870 0.034 0.000 1.002 3 L CA -0.847 54.015 54.840 0.036 0.000 0.818 3 L CB 2.603 44.689 42.059 0.045 0.000 1.325 3 L HN 0.517 nan 8.230 nan 0.000 0.418 4 T N 1.463 116.048 114.554 0.052 0.000 2.823 4 T HA 0.495 4.845 4.350 0.000 0.000 0.279 4 T C -0.408 174.326 174.700 0.057 0.000 0.998 4 T CA -0.401 61.731 62.100 0.054 0.000 0.994 4 T CB 2.013 70.957 68.868 0.127 0.000 0.960 4 T HN 0.171 nan 8.240 nan 0.000 0.448 5 V N 4.729 124.657 119.914 0.024 0.000 2.370 5 V HA 0.469 4.589 4.120 0.000 0.000 0.283 5 V C 0.476 176.571 176.094 0.001 0.000 1.023 5 V CA -0.653 61.667 62.300 0.032 0.000 0.857 5 V CB 1.130 32.959 31.823 0.011 0.000 0.985 5 V HN 0.793 nan 8.190 nan 0.000 0.443 6 V N 2.196 122.119 119.914 0.016 0.000 3.211 6 V HA 0.946 5.066 4.120 0.000 0.000 0.319 6 V C 1.072 177.209 176.094 0.072 0.000 1.096 6 V CA -0.060 62.217 62.300 -0.038 0.000 1.029 6 V CB 1.070 32.746 31.823 -0.244 0.000 1.137 6 V HN 1.419 nan 8.190 nan 0.000 0.453 7 G N 0.353 109.219 108.800 0.109 0.000 2.390 7 G HA2 -0.130 3.830 3.960 0.000 0.000 0.299 7 G HA3 -0.130 3.830 3.960 0.000 0.000 0.299 7 G C 0.894 175.833 174.900 0.065 0.000 1.002 7 G CA 0.822 45.999 45.100 0.128 0.000 0.979 7 G HN 1.952 nan 8.290 nan 0.000 0.513 8 A N 0.378 123.209 122.820 0.017 0.000 1.969 8 A HA -0.019 4.301 4.320 0.000 0.000 0.218 8 A C 2.078 179.609 177.584 -0.089 0.000 1.169 8 A CA 1.848 53.861 52.037 -0.040 0.000 0.635 8 A CB -0.394 18.562 19.000 -0.072 0.000 0.810 8 A HN 1.199 nan 8.150 nan 0.000 0.445 9 N N -0.739 117.915 118.700 -0.077 0.000 2.467 9 N HA 0.217 4.957 4.740 0.000 0.000 0.184 9 N C 0.964 176.451 175.510 -0.038 0.000 1.106 9 N CA 0.546 53.520 53.050 -0.126 0.000 0.892 9 N CB -0.131 38.328 38.487 -0.046 0.000 0.969 9 N HN 0.323 nan 8.380 nan 0.000 0.454 10 G N 0.357 109.158 108.800 0.002 0.000 2.653 10 G HA2 0.097 4.057 3.960 0.000 0.000 0.265 10 G HA3 0.097 4.057 3.960 0.000 0.000 0.265 10 G C 0.585 175.478 174.900 -0.012 0.000 1.237 10 G CA -0.672 44.440 45.100 0.021 0.000 0.946 10 G HN 0.123 nan 8.290 nan 0.000 0.522 11 R N -0.780 119.715 120.500 -0.009 0.000 2.070 11 R HA -0.083 4.257 4.340 0.000 0.000 0.233 11 R C 2.690 178.955 176.300 -0.058 0.000 1.137 11 R CA 1.395 57.472 56.100 -0.038 0.000 0.945 11 R CB -0.244 30.026 30.300 -0.051 0.000 0.845 11 R HN 0.363 nan 8.270 nan 0.000 0.430 12 M N -0.338 119.226 119.600 -0.061 0.000 2.200 12 M HA -0.016 4.464 4.480 0.000 0.000 0.265 12 M C 2.338 178.540 176.300 -0.164 0.000 1.066 12 M CA 1.387 56.580 55.300 -0.179 0.000 1.127 12 M CB -1.278 31.145 32.600 -0.295 0.000 1.379 12 M HN 0.308 nan 8.290 nan 0.000 0.420 13 G N 0.360 109.127 108.800 -0.055 0.000 2.491 13 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 13 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 13 G C 1.804 176.660 174.900 -0.074 0.000 1.180 13 G CA 0.876 45.954 45.100 -0.036 0.000 0.774 13 G HN 0.408 nan 8.290 nan 0.000 0.562 14 R N -0.084 120.364 120.500 -0.086 0.000 2.096 14 R HA -0.036 4.304 4.340 0.000 0.000 0.235 14 R C 2.494 178.742 176.300 -0.086 0.000 1.127 14 R CA 1.335 57.377 56.100 -0.097 0.000 0.968 14 R CB -0.217 30.025 30.300 -0.097 0.000 0.861 14 R HN 0.340 nan 8.270 nan 0.000 0.440 15 E N 0.837 120.981 120.200 -0.093 0.000 2.106 15 E HA -0.096 4.254 4.350 0.000 0.000 0.192 15 E C 1.772 178.315 176.600 -0.095 0.000 0.984 15 E CA 0.933 57.278 56.400 -0.092 0.000 0.806 15 E CB -0.052 29.587 29.700 -0.102 0.000 0.750 15 E HN 0.228 nan 8.360 nan 0.000 0.458 16 L N -0.154 121.001 121.223 -0.112 0.000 2.056 16 L HA -0.133 4.207 4.340 0.000 0.000 0.207 16 L C 2.322 179.163 176.870 -0.048 0.000 1.078 16 L CA 0.934 55.728 54.840 -0.077 0.000 0.749 16 L CB -0.324 41.703 42.059 -0.053 0.000 0.901 16 L HN 0.198 nan 8.230 nan 0.000 0.433 17 I N -0.755 119.781 120.570 -0.056 0.000 2.226 17 I HA -0.273 3.897 4.170 0.000 0.000 0.245 17 I C 2.485 178.572 176.117 -0.051 0.000 1.100 17 I CA 1.444 62.711 61.300 -0.055 0.000 1.374 17 I CB -0.516 37.439 38.000 -0.074 0.000 1.057 17 I HN 0.238 nan 8.210 nan 0.000 0.413 18 T N 0.789 115.310 114.554 -0.055 0.000 2.720 18 T HA -0.200 4.150 4.350 0.000 0.000 0.268 18 T C 2.011 176.689 174.700 -0.037 0.000 1.037 18 T CA 1.622 63.694 62.100 -0.046 0.000 1.144 18 T CB -0.320 68.520 68.868 -0.047 0.000 0.864 18 T HN 0.495 nan 8.240 nan 0.000 0.444 19 A N 0.647 123.445 122.820 -0.037 0.000 1.929 19 A HA 0.089 4.409 4.320 0.000 0.000 0.216 19 A C 2.256 179.831 177.584 -0.016 0.000 1.176 19 A CA 0.891 52.912 52.037 -0.026 0.000 0.628 19 A CB -0.637 18.347 19.000 -0.026 0.000 0.816 19 A HN 0.516 nan 8.150 nan 0.000 0.444 20 I N -0.571 119.990 120.570 -0.016 0.000 2.315 20 I HA -0.230 3.940 4.170 0.000 0.000 0.248 20 I C 2.505 178.614 176.117 -0.014 0.000 1.117 20 I CA 0.943 62.238 61.300 -0.009 0.000 1.404 20 I CB -0.168 37.827 38.000 -0.008 0.000 1.071 20 I HN 0.268 nan 8.210 nan 0.000 0.419 21 Q N 0.681 120.467 119.800 -0.022 0.000 2.224 21 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 21 Q C 2.073 178.064 176.000 -0.015 0.000 0.970 21 Q CA 1.083 56.873 55.803 -0.022 0.000 0.865 21 Q CB -0.321 28.399 28.738 -0.030 0.000 0.922 21 Q HN 0.588 nan 8.270 nan 0.000 0.445 22 R N -0.113 120.378 120.500 -0.014 0.000 2.310 22 R HA 0.138 4.478 4.340 0.000 0.000 0.202 22 R C 0.009 176.306 176.300 -0.006 0.000 0.933 22 R CA 0.051 56.145 56.100 -0.010 0.000 1.054 22 R CB 0.407 30.699 30.300 -0.013 0.000 0.985 22 R HN -0.064 nan 8.270 nan 0.000 0.489 23 R N -0.455 120.043 120.500 -0.004 0.000 2.803 23 R HA 0.323 4.664 4.340 0.000 0.000 0.276 23 R C 0.522 176.824 176.300 0.003 0.000 0.978 23 R CA 0.191 56.292 56.100 0.001 0.000 0.939 23 R CB 1.730 32.033 30.300 0.005 0.000 1.179 23 R HN 0.026 nan 8.270 nan 0.000 0.472 24 K N 0.856 121.259 120.400 0.005 0.000 2.284 24 K HA -0.053 4.267 4.320 0.000 0.000 0.198 24 K C 0.997 177.602 176.600 0.008 0.000 1.048 24 K CA 1.380 57.670 56.287 0.006 0.000 0.987 24 K CB -0.242 32.262 32.500 0.006 0.000 0.800 24 K HN 0.776 nan 8.250 nan 0.000 0.486 25 D N 0.042 120.449 120.400 0.011 0.000 2.355 25 D HA -0.006 4.634 4.640 0.000 0.000 0.218 25 D C 0.606 176.917 176.300 0.018 0.000 1.004 25 D CA 0.955 54.964 54.000 0.015 0.000 0.880 25 D CB -0.420 40.392 40.800 0.020 0.000 0.911 25 D HN 0.382 nan 8.370 nan 0.000 0.528 26 V N -3.394 116.530 119.914 0.016 0.000 2.876 26 V HA 0.634 4.754 4.120 0.000 0.000 0.312 26 V C -0.872 175.228 176.094 0.010 0.000 1.085 26 V CA -1.144 61.167 62.300 0.018 0.000 0.945 26 V CB 2.273 34.111 31.823 0.025 0.000 1.017 26 V HN -0.009 nan 8.190 nan 0.000 0.428 27 E N 2.316 122.522 120.200 0.009 0.000 2.224 27 E HA 0.527 4.877 4.350 0.000 0.000 0.265 27 E C -1.608 174.990 176.600 -0.003 0.000 0.878 27 E CA -1.052 55.348 56.400 0.000 0.000 0.759 27 E CB 2.186 31.887 29.700 0.001 0.000 1.164 27 E HN 0.841 nan 8.360 nan 0.000 0.414 28 L N 6.077 127.291 121.223 -0.016 0.000 2.369 28 L HA 0.147 4.487 4.340 0.000 0.000 0.279 28 L C 0.564 177.416 176.870 -0.029 0.000 1.108 28 L CA 0.194 55.020 54.840 -0.024 0.000 0.852 28 L CB 0.268 42.301 42.059 -0.043 0.000 1.169 28 L HN 0.826 nan 8.230 nan 0.000 0.452 29 C N 2.812 122.100 119.300 -0.020 0.000 3.403 29 C HA 0.888 5.348 4.460 0.000 0.000 0.317 29 C C 0.624 175.595 174.990 -0.032 0.000 1.346 29 C CA 0.111 59.115 59.018 -0.022 0.000 1.743 29 C CB -0.886 26.849 27.740 -0.007 0.000 2.308 29 C HN 0.949 nan 8.230 nan 0.000 0.675 30 A N 0.061 122.860 122.820 -0.035 0.000 2.612 30 A HA 0.722 5.042 4.320 0.000 0.000 0.293 30 A C -1.652 175.894 177.584 -0.064 0.000 1.075 30 A CA -0.220 51.784 52.037 -0.056 0.000 0.680 30 A CB 1.075 20.040 19.000 -0.058 0.000 1.279 30 A HN 0.601 nan 8.150 nan 0.000 0.411 31 V N 1.573 121.434 119.914 -0.088 0.000 2.567 31 V HA 0.519 4.639 4.120 0.000 0.000 0.298 31 V C -1.175 174.854 176.094 -0.108 0.000 1.047 31 V CA -0.317 61.931 62.300 -0.087 0.000 0.880 31 V CB 1.396 33.168 31.823 -0.085 0.000 1.009 31 V HN 0.890 nan 8.190 nan 0.000 0.429 32 L N 7.280 128.428 121.223 -0.124 0.000 2.307 32 L HA 0.900 5.240 4.340 0.000 0.000 0.284 32 L C -0.220 176.616 176.870 -0.058 0.000 1.023 32 L CA 0.005 54.758 54.840 -0.145 0.000 0.810 32 L CB 1.803 43.694 42.059 -0.280 0.000 1.231 32 L HN 0.599 nan 8.230 nan 0.000 0.423 33 V N 2.094 122.000 119.914 -0.015 0.000 3.155 33 V HA 0.665 4.785 4.120 0.000 0.000 0.313 33 V C 0.034 176.166 176.094 0.063 0.000 1.162 33 V CA -1.209 61.123 62.300 0.053 0.000 1.048 33 V CB 1.497 33.384 31.823 0.107 0.000 1.092 33 V HN 0.882 nan 8.190 nan 0.000 0.447 34 R N 0.989 121.543 120.500 0.090 0.000 2.694 34 R HA 0.227 4.567 4.340 0.000 0.000 0.268 34 R C 0.263 176.595 176.300 0.054 0.000 1.061 34 R CA -0.362 55.785 56.100 0.080 0.000 1.133 34 R CB 0.485 30.833 30.300 0.080 0.000 1.020 34 R HN 0.910 nan 8.270 nan 0.000 0.475 35 K N 1.205 121.631 120.400 0.042 0.000 2.448 35 K HA -0.005 4.315 4.320 0.000 0.000 0.278 35 K C 0.484 177.096 176.600 0.021 0.000 1.009 35 K CA 1.299 57.602 56.287 0.026 0.000 0.995 35 K CB 0.309 32.822 32.500 0.023 0.000 0.917 35 K HN 0.827 nan 8.250 nan 0.000 0.481 36 G N 1.806 110.612 108.800 0.011 0.000 2.179 36 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 36 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 36 G C 0.111 175.005 174.900 -0.010 0.000 0.977 36 G CA 0.453 45.553 45.100 -0.000 0.000 0.641 36 G HN 0.723 nan 8.290 nan 0.000 0.533 37 S N 0.510 116.214 115.700 0.007 0.000 2.549 37 S HA 0.439 4.909 4.470 0.000 0.000 0.286 37 S C 1.978 176.535 174.600 -0.073 0.000 1.314 37 S CA 0.981 59.177 58.200 -0.007 0.000 1.062 37 S CB 0.947 64.204 63.200 0.096 0.000 0.865 37 S HN 1.623 nan 8.310 nan 0.000 0.498 38 S N 4.307 119.879 115.700 -0.214 0.000 2.500 38 S HA -0.051 4.419 4.470 0.000 0.000 0.239 38 S C 1.127 175.556 174.600 -0.285 0.000 0.989 38 S CA 0.674 58.708 58.200 -0.277 0.000 0.951 38 S CB -0.626 62.345 63.200 -0.381 0.000 0.759 38 S HN 0.734 nan 8.310 nan 0.000 0.523 39 F N 1.809 121.758 119.950 -0.001 0.000 2.710 39 F HA 0.325 4.852 4.527 0.000 0.000 0.298 39 F C 1.024 176.819 175.800 -0.010 0.000 1.137 39 F CA -0.697 57.301 58.000 -0.004 0.000 1.444 39 F CB -0.620 38.375 39.000 -0.007 0.000 1.111 39 F HN -0.010 nan 8.300 nan 0.000 0.580 40 V N 2.129 122.109 119.914 0.110 0.000 2.599 40 V HA -0.040 4.080 4.120 0.000 0.000 0.300 40 V C 0.622 176.745 176.094 0.048 0.000 1.034 40 V CA 0.441 62.779 62.300 0.063 0.000 1.115 40 V CB 0.465 32.305 31.823 0.027 0.000 0.934 40 V HN 0.447 nan 8.190 nan 0.000 0.485 41 D N 1.077 121.500 120.400 0.039 0.000 2.603 41 D HA -0.151 4.489 4.640 0.000 0.000 0.180 41 D C 0.549 176.882 176.300 0.054 0.000 0.972 41 D CA 1.311 55.332 54.000 0.035 0.000 1.022 41 D CB -0.513 40.304 40.800 0.027 0.000 1.079 41 D HN 0.694 nan 8.370 nan 0.000 0.455 42 K N 0.967 121.413 120.400 0.078 0.000 2.138 42 K HA 0.294 4.614 4.320 0.000 0.000 0.251 42 K C 0.049 176.684 176.600 0.058 0.000 1.015 42 K CA -0.423 55.921 56.287 0.094 0.000 0.917 42 K CB 0.607 33.194 32.500 0.145 0.000 1.021 42 K HN 0.020 nan 8.250 nan 0.000 0.485 43 D N -0.010 120.423 120.400 0.055 0.000 2.345 43 D HA 0.106 4.746 4.640 0.000 0.000 0.247 43 D C 0.807 177.059 176.300 -0.081 0.000 1.108 43 D CA 0.070 54.035 54.000 -0.059 0.000 0.894 43 D CB 1.229 41.967 40.800 -0.102 0.000 1.203 43 D HN 0.495 nan 8.370 nan 0.000 0.430 44 A N 2.646 125.380 122.820 -0.143 0.000 2.032 44 A HA -0.208 4.112 4.320 0.000 0.000 0.221 44 A C 2.156 179.665 177.584 -0.124 0.000 1.165 44 A CA 2.060 54.017 52.037 -0.133 0.000 0.645 44 A CB -1.061 17.855 19.000 -0.139 0.000 0.807 44 A HN 0.685 nan 8.150 nan 0.000 0.453 45 S N 0.071 115.698 115.700 -0.123 0.000 2.407 45 S HA -0.218 4.252 4.470 0.000 0.000 0.235 45 S C 1.847 176.423 174.600 -0.040 0.000 1.036 45 S CA 1.398 59.555 58.200 -0.071 0.000 1.013 45 S CB -0.793 62.388 63.200 -0.032 0.000 0.820 45 S HN 0.596 nan 8.310 nan 0.000 0.476 46 I N 0.737 121.294 120.570 -0.023 0.000 2.567 46 I HA -0.080 4.090 4.170 0.000 0.000 0.257 46 I C 1.910 177.982 176.117 -0.076 0.000 1.184 46 I CA 1.078 62.381 61.300 0.005 0.000 1.451 46 I CB -0.078 37.974 38.000 0.086 0.000 1.089 46 I HN 0.345 nan 8.210 nan 0.000 0.441 47 L N 0.511 121.630 121.223 -0.172 0.000 2.313 47 L HA -0.043 4.297 4.340 0.000 0.000 0.214 47 L C 1.866 178.646 176.870 -0.151 0.000 1.119 47 L CA 0.895 55.575 54.840 -0.267 0.000 0.809 47 L CB -0.078 41.789 42.059 -0.319 0.000 0.933 47 L HN 0.366 nan 8.230 nan 0.000 0.449 48 I N -5.319 115.193 120.570 -0.098 0.000 4.225 48 I HA 0.464 4.634 4.170 0.000 0.000 0.327 48 I C 1.051 177.146 176.117 -0.037 0.000 1.422 48 I CA 0.085 61.345 61.300 -0.066 0.000 1.150 48 I CB 0.540 38.501 38.000 -0.066 0.000 1.192 48 I HN 0.044 nan 8.210 nan 0.000 0.440 49 G N 2.483 111.269 108.800 -0.024 0.000 2.198 49 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 49 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 49 G C 0.251 175.153 174.900 0.002 0.000 1.025 49 G CA 0.614 45.712 45.100 -0.002 0.000 0.769 49 G HN 0.824 nan 8.290 nan 0.000 0.507 50 S N -1.036 114.663 115.700 -0.003 0.000 2.690 50 S HA 0.672 5.142 4.470 0.000 0.000 0.285 50 S C -0.007 174.610 174.600 0.028 0.000 1.135 50 S CA -0.518 57.684 58.200 0.003 0.000 1.020 50 S CB 1.557 64.748 63.200 -0.014 0.000 1.159 50 S HN 0.104 nan 8.310 nan 0.000 0.534 51 D N 0.392 120.815 120.400 0.037 0.000 2.362 51 D HA 0.234 4.874 4.640 0.000 0.000 0.242 51 D C -0.191 176.173 176.300 0.106 0.000 1.132 51 D CA -0.278 53.769 54.000 0.078 0.000 0.907 51 D CB -0.008 40.833 40.800 0.069 0.000 1.195 51 D HN 0.470 nan 8.370 nan 0.000 0.429 52 F N 1.333 121.281 119.950 -0.003 0.000 2.537 52 F HA -0.155 4.372 4.527 0.000 0.000 0.402 52 F C 0.958 176.755 175.800 -0.004 0.000 1.005 52 F CA 0.556 58.554 58.000 -0.002 0.000 1.203 52 F CB 0.251 39.251 39.000 -0.000 0.000 0.955 52 F HN 0.283 nan 8.300 nan 0.000 0.547 53 L N 5.328 126.213 121.223 -0.563 0.000 2.590 53 L HA 0.232 4.572 4.340 0.000 0.000 0.227 53 L C 1.716 178.291 176.870 -0.492 0.000 1.099 53 L CA 0.404 55.015 54.840 -0.382 0.000 0.872 53 L CB -0.595 41.307 42.059 -0.262 0.000 1.088 53 L HN 0.967 nan 8.230 nan 0.000 0.479 54 G N 1.364 109.515 108.800 -1.081 0.000 2.249 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 54 G C -0.109 174.614 174.900 -0.295 0.000 1.036 54 G CA 0.261 45.019 45.100 -0.571 0.000 0.824 54 G HN 0.150 nan 8.290 nan 0.000 0.504 55 V N 0.354 120.068 119.914 -0.333 0.000 2.409 55 V HA 0.457 4.577 4.120 0.000 0.000 0.290 55 V C 0.617 176.617 176.094 -0.157 0.000 1.017 55 V CA -0.982 61.209 62.300 -0.182 0.000 0.841 55 V CB 1.653 33.386 31.823 -0.150 0.000 1.003 55 V HN 0.459 nan 8.190 nan 0.000 0.426 56 R N 4.582 125.026 120.500 -0.093 0.000 2.265 56 R HA 0.522 4.862 4.340 0.000 0.000 0.314 56 R C -0.453 175.818 176.300 -0.048 0.000 1.053 56 R CA -0.467 55.602 56.100 -0.051 0.000 0.931 56 R CB 0.656 30.946 30.300 -0.017 0.000 1.024 56 R HN 0.659 nan 8.270 nan 0.000 0.457 57 I N 2.856 123.407 120.570 -0.031 0.000 2.588 57 I HA 0.030 4.200 4.170 0.000 0.000 0.283 57 I C 0.813 176.917 176.117 -0.022 0.000 1.119 57 I CA 0.607 61.891 61.300 -0.026 0.000 1.419 57 I CB 1.470 39.478 38.000 0.013 0.000 1.394 57 I HN 0.568 nan 8.210 nan 0.000 0.562 58 T N 2.773 117.296 114.554 -0.050 0.000 2.916 58 T HA 0.281 4.631 4.350 0.000 0.000 0.292 58 T C -0.063 174.597 174.700 -0.067 0.000 1.055 58 T CA -0.727 61.335 62.100 -0.063 0.000 1.009 58 T CB 1.262 70.068 68.868 -0.104 0.000 1.118 58 T HN 0.711 nan 8.240 nan 0.000 0.497 59 D N 1.041 121.407 120.400 -0.057 0.000 2.402 59 D HA 0.193 4.833 4.640 0.000 0.000 0.216 59 D C -0.214 176.033 176.300 -0.087 0.000 1.128 59 D CA -0.260 53.710 54.000 -0.051 0.000 0.833 59 D CB 0.229 41.022 40.800 -0.011 0.000 0.971 59 D HN 0.339 nan 8.370 nan 0.000 0.503 60 D N 0.731 121.047 120.400 -0.140 0.000 2.414 60 D HA 0.242 4.882 4.640 0.000 0.000 0.232 60 D C -1.782 174.316 176.300 -0.336 0.000 1.070 60 D CA -2.364 51.535 54.000 -0.168 0.000 0.839 60 D CB 2.372 43.102 40.800 -0.117 0.000 1.079 60 D HN -0.236 nan 8.370 nan 0.000 0.521 61 P HA -0.115 nan 4.420 nan 0.000 0.216 61 P C 1.143 177.973 177.300 -0.783 0.000 1.150 61 P CA 0.750 63.292 63.100 -0.931 0.000 0.837 61 P CB 0.505 31.625 31.700 -0.967 0.000 0.786 62 E N -0.493 119.493 120.200 -0.356 0.000 2.085 62 E HA -0.165 4.185 4.350 0.000 0.000 0.194 62 E C 2.145 178.657 176.600 -0.145 0.000 0.994 62 E CA 1.343 57.657 56.400 -0.144 0.000 0.801 62 E CB -0.898 28.783 29.700 -0.032 0.000 0.743 62 E HN 0.190 nan 8.360 nan 0.000 0.453 63 S N 0.233 115.823 115.700 -0.184 0.000 2.345 63 S HA -0.073 4.397 4.470 0.000 0.000 0.219 63 S C 2.116 176.603 174.600 -0.188 0.000 1.031 63 S CA 1.359 59.473 58.200 -0.144 0.000 0.984 63 S CB -0.146 62.979 63.200 -0.125 0.000 0.874 63 S HN 0.270 nan 8.310 nan 0.000 0.451 64 A N 0.292 122.901 122.820 -0.352 0.000 1.978 64 A HA 0.029 4.349 4.320 0.000 0.000 0.220 64 A C 1.403 178.867 177.584 -0.200 0.000 1.170 64 A CA 1.392 53.196 52.037 -0.388 0.000 0.636 64 A CB -0.701 17.892 19.000 -0.679 0.000 0.810 64 A HN 0.633 nan 8.150 nan 0.000 0.448 65 F N -0.106 119.744 119.950 -0.167 0.000 2.641 65 F HA 0.144 4.671 4.527 0.000 0.000 0.302 65 F C 2.193 177.944 175.800 -0.081 0.000 1.098 65 F CA -0.150 57.765 58.000 -0.142 0.000 1.318 65 F CB -0.582 38.302 39.000 -0.193 0.000 1.035 65 F HN 0.293 nan 8.300 nan 0.000 0.551 66 S N -1.114 114.631 115.700 0.075 0.000 2.446 66 S HA 0.021 4.491 4.470 0.000 0.000 0.225 66 S C 0.929 175.553 174.600 0.039 0.000 1.016 66 S CA 0.495 58.724 58.200 0.048 0.000 0.943 66 S CB -0.068 63.139 63.200 0.012 0.000 0.786 66 S HN 0.308 nan 8.310 nan 0.000 0.508 67 N N 1.003 119.723 118.700 0.034 0.000 2.703 67 N HA 0.301 5.041 4.740 0.000 0.000 0.283 67 N C -1.494 174.032 175.510 0.026 0.000 1.851 67 N CA 0.165 53.229 53.050 0.024 0.000 0.826 67 N CB 1.626 40.120 38.487 0.011 0.000 1.239 67 N HN 0.350 nan 8.380 nan 0.000 0.495 68 T N -0.963 113.612 114.554 0.035 0.000 2.843 68 T HA 0.342 4.692 4.350 0.000 0.000 0.302 68 T C 0.234 174.949 174.700 0.024 0.000 1.232 68 T CA -0.234 61.887 62.100 0.034 0.000 1.009 68 T CB 1.576 70.479 68.868 0.059 0.000 1.254 68 T HN 0.165 nan 8.240 nan 0.000 0.504 69 E N 0.226 120.439 120.200 0.022 0.000 2.473 69 E HA 0.377 4.727 4.350 0.000 0.000 0.204 69 E C 0.602 177.214 176.600 0.020 0.000 0.994 69 E CA -0.300 56.112 56.400 0.020 0.000 0.945 69 E CB 0.984 30.697 29.700 0.022 0.000 0.990 69 E HN 0.701 nan 8.360 nan 0.000 0.493 70 G N 0.772 109.584 108.800 0.020 0.000 2.632 70 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 70 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 70 G C -1.532 173.378 174.900 0.017 0.000 1.465 70 G CA -0.831 44.283 45.100 0.024 0.000 0.824 70 G HN -0.019 nan 8.290 nan 0.000 0.509 71 I N 1.036 121.613 120.570 0.012 0.000 2.362 71 I HA 0.367 4.537 4.170 0.000 0.000 0.289 71 I C -0.427 175.790 176.117 0.166 0.000 0.994 71 I CA -0.621 60.693 61.300 0.023 0.000 1.158 71 I CB 1.768 39.646 38.000 -0.203 0.000 1.315 71 I HN 0.111 nan 8.210 nan 0.000 0.451 72 L N 6.018 127.337 121.223 0.161 0.000 2.265 72 L HA 0.430 4.770 4.340 0.000 0.000 0.289 72 L C -0.640 176.392 176.870 0.269 0.000 1.033 72 L CA -0.175 54.798 54.840 0.221 0.000 0.814 72 L CB 0.947 43.128 42.059 0.204 0.000 1.203 72 L HN 0.525 nan 8.230 nan 0.000 0.423 73 D N 3.825 124.394 120.400 0.282 0.000 2.358 73 D HA 0.302 4.942 4.640 0.000 0.000 0.253 73 D C -1.371 175.001 176.300 0.120 0.000 1.288 73 D CA -0.268 53.898 54.000 0.277 0.000 0.950 73 D CB 0.673 41.715 40.800 0.403 0.000 1.197 73 D HN 0.058 nan 8.370 nan 0.000 0.550 74 F N 2.555 122.573 119.950 0.112 0.000 2.359 74 F HA 0.346 4.873 4.527 0.000 0.000 0.369 74 F C 1.291 177.140 175.800 0.082 0.000 1.084 74 F CA -0.392 57.652 58.000 0.073 0.000 1.096 74 F CB 1.354 40.380 39.000 0.043 0.000 1.335 74 F HN 0.293 nan 8.300 nan 0.000 0.457 75 S N 1.246 117.065 115.700 0.198 0.000 4.167 75 S HA 0.444 4.914 4.470 0.000 0.000 0.168 75 S C -0.560 174.084 174.600 0.074 0.000 1.032 75 S CA -0.347 57.956 58.200 0.172 0.000 1.146 75 S CB 1.130 64.492 63.200 0.270 0.000 1.888 75 S HN 0.382 nan 8.310 nan 0.000 0.844 76 Q N 0.609 120.431 119.800 0.036 0.000 2.386 76 Q HA 0.406 4.746 4.340 0.000 0.000 0.274 76 Q C -2.758 173.177 176.000 -0.109 0.000 1.011 76 Q CA -1.769 54.002 55.803 -0.054 0.000 0.867 76 Q CB 2.028 30.758 28.738 -0.013 0.000 1.409 76 Q HN 0.177 nan 8.270 nan 0.000 0.395 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.642 177.960 177.300 0.029 0.000 1.150 77 P CA 1.479 64.382 63.100 -0.329 0.000 0.837 77 P CB 0.514 31.948 31.700 -0.443 0.000 0.786 78 Q N -0.515 119.284 119.800 -0.002 0.000 2.079 78 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 78 Q C 2.327 178.312 176.000 -0.025 0.000 0.974 78 Q CA 1.823 57.641 55.803 0.024 0.000 0.840 78 Q CB -1.235 27.503 28.738 0.000 0.000 0.898 78 Q HN 0.157 nan 8.270 nan 0.000 0.430 79 A N -0.165 122.603 122.820 -0.086 0.000 1.902 79 A HA -0.199 4.121 4.320 0.000 0.000 0.217 79 A C 2.255 179.612 177.584 -0.377 0.000 1.181 79 A CA 1.872 53.733 52.037 -0.294 0.000 0.623 79 A CB -0.688 18.213 19.000 -0.165 0.000 0.818 79 A HN 0.301 nan 8.150 nan 0.000 0.443 80 S N -0.616 115.104 115.700 0.034 0.000 2.383 80 S HA -0.089 4.381 4.470 0.000 0.000 0.227 80 S C 1.866 176.656 174.600 0.317 0.000 1.026 80 S CA 1.239 59.625 58.200 0.310 0.000 0.981 80 S CB -0.329 63.145 63.200 0.456 0.000 0.818 80 S HN 0.342 nan 8.310 nan 0.000 0.472 81 V N 1.917 121.991 119.914 0.266 0.000 2.343 81 V HA -0.137 3.983 4.120 0.000 0.000 0.247 81 V C 2.241 178.392 176.094 0.095 0.000 1.051 81 V CA 1.484 63.932 62.300 0.246 0.000 1.036 81 V CB -0.638 31.336 31.823 0.252 0.000 0.654 81 V HN 0.388 nan 8.190 nan 0.000 0.451 82 L N -0.402 120.809 121.223 -0.019 0.000 2.012 82 L HA -0.194 4.146 4.340 0.000 0.000 0.210 82 L C 2.328 179.205 176.870 0.012 0.000 1.073 82 L CA 2.235 57.023 54.840 -0.087 0.000 0.748 82 L CB -0.786 41.186 42.059 -0.145 0.000 0.891 82 L HN 0.374 nan 8.230 nan 0.000 0.431 83 Y N -0.325 120.057 120.300 0.137 0.000 2.373 83 Y HA 0.083 4.633 4.550 0.000 0.000 0.293 83 Y C 2.536 178.222 175.900 -0.356 0.000 1.129 83 Y CA 0.447 58.561 58.100 0.023 0.000 1.226 83 Y CB -1.439 37.016 38.460 -0.009 0.000 1.000 83 Y HN 0.291 nan 8.280 nan 0.000 0.549 84 A N 0.371 123.139 122.820 -0.086 0.000 1.930 84 A HA -0.233 4.087 4.320 0.000 0.000 0.217 84 A C 2.151 179.227 177.584 -0.846 0.000 1.175 84 A CA 1.768 53.693 52.037 -0.187 0.000 0.627 84 A CB -0.943 18.174 19.000 0.195 0.000 0.815 84 A HN 0.511 nan 8.150 nan 0.000 0.443 85 N N -1.223 116.709 118.700 -1.280 0.000 2.069 85 N HA -0.214 4.526 4.740 0.000 0.000 0.191 85 N C 1.515 176.686 175.510 -0.566 0.000 1.031 85 N CA 2.092 54.372 53.050 -1.282 0.000 0.852 85 N CB -0.512 37.501 38.487 -0.790 0.000 1.018 85 N HN 0.571 nan 8.380 nan 0.000 0.423 86 Y N 0.288 120.391 120.300 -0.328 0.000 2.181 86 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 86 Y C 2.522 178.231 175.900 -0.317 0.000 1.146 86 Y CA 1.303 59.276 58.100 -0.212 0.000 1.164 86 Y CB -0.526 37.894 38.460 -0.067 0.000 0.982 86 Y HN 0.211 nan 8.280 nan 0.000 0.515 87 A N 0.226 122.879 122.820 -0.278 0.000 1.883 87 A HA -0.234 4.086 4.320 0.000 0.000 0.217 87 A C 2.426 179.950 177.584 -0.100 0.000 1.186 87 A CA 2.020 53.906 52.037 -0.252 0.000 0.624 87 A CB -1.331 17.512 19.000 -0.262 0.000 0.822 87 A HN 0.444 nan 8.150 nan 0.000 0.444 88 A N -0.798 121.957 122.820 -0.107 0.000 1.865 88 A HA -0.241 4.079 4.320 0.000 0.000 0.217 88 A C 2.146 179.699 177.584 -0.052 0.000 1.191 88 A CA 1.730 53.779 52.037 0.020 0.000 0.623 88 A CB -0.685 18.382 19.000 0.113 0.000 0.826 88 A HN 0.655 nan 8.150 nan 0.000 0.444 89 Q N -0.620 119.113 119.800 -0.111 0.000 2.124 89 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 89 Q C 1.269 177.256 176.000 -0.023 0.000 0.977 89 Q CA 1.643 57.396 55.803 -0.083 0.000 0.850 89 Q CB -0.143 28.549 28.738 -0.076 0.000 0.901 89 Q HN 0.628 nan 8.270 nan 0.000 0.429 90 K N -0.069 120.327 120.400 -0.006 0.000 2.372 90 K HA 0.162 4.482 4.320 0.000 0.000 0.200 90 K C -0.080 176.523 176.600 0.006 0.000 1.022 90 K CA -0.035 56.260 56.287 0.013 0.000 1.125 90 K CB 0.835 33.355 32.500 0.033 0.000 0.855 90 K HN -0.084 nan 8.250 nan 0.000 0.524 91 S N 1.327 117.035 115.700 0.013 0.000 3.550 91 S HA -0.153 4.317 4.470 0.000 0.000 0.372 91 S C -0.192 174.418 174.600 0.016 0.000 0.966 91 S CA 0.442 58.663 58.200 0.035 0.000 1.229 91 S CB -1.358 61.868 63.200 0.044 0.000 0.917 91 S HN 0.314 nan 8.310 nan 0.000 0.496 92 L N 1.736 122.948 121.223 -0.018 0.000 2.331 92 L HA 0.634 4.974 4.340 0.000 0.000 0.275 92 L C 0.828 177.701 176.870 0.006 0.000 1.022 92 L CA -1.051 53.767 54.840 -0.037 0.000 0.812 92 L CB 0.930 42.905 42.059 -0.141 0.000 1.257 92 L HN 0.398 nan 8.230 nan 0.000 0.435 93 I N 1.045 121.639 120.570 0.040 0.000 2.696 93 I HA 0.151 4.321 4.170 0.000 0.000 0.284 93 I C -0.934 175.260 176.117 0.129 0.000 1.129 93 I CA 0.225 61.585 61.300 0.100 0.000 1.410 93 I CB 0.818 38.888 38.000 0.116 0.000 1.399 93 I HN 0.699 nan 8.210 nan 0.000 0.579 94 H N 7.276 126.367 119.070 0.035 0.000 2.906 94 H HA 0.432 4.988 4.556 0.000 0.000 0.324 94 H C -1.108 174.250 175.328 0.050 0.000 0.973 94 H CA -1.036 55.023 56.048 0.017 0.000 1.321 94 H CB 1.428 31.192 29.762 0.004 0.000 1.535 94 H HN 0.509 nan 8.280 nan 0.000 0.518 95 I N 7.700 128.336 120.570 0.110 0.000 2.291 95 I HA 0.165 4.335 4.170 0.000 0.000 0.290 95 I C 0.158 176.169 176.117 -0.177 0.000 1.050 95 I CA -0.287 61.006 61.300 -0.011 0.000 1.245 95 I CB 0.436 38.485 38.000 0.083 0.000 1.405 95 I HN 0.521 nan 8.210 nan 0.000 0.478 96 I N 5.346 125.723 120.570 -0.322 0.000 2.330 96 I HA 0.295 4.465 4.170 0.000 0.000 0.286 96 I C 1.255 177.137 176.117 -0.391 0.000 1.025 96 I CA -0.110 60.970 61.300 -0.365 0.000 1.197 96 I CB 1.640 39.435 38.000 -0.341 0.000 1.358 96 I HN 0.665 nan 8.210 nan 0.000 0.467 97 G N 3.926 112.272 108.800 -0.757 0.000 2.796 97 G HA2 -0.005 3.955 3.960 0.000 0.000 0.210 97 G HA3 -0.005 3.955 3.960 0.000 0.000 0.210 97 G C 0.704 175.286 174.900 -0.529 0.000 1.146 97 G CA 0.050 44.523 45.100 -1.045 0.000 0.779 97 G HN 0.506 nan 8.290 nan 0.000 0.535 98 T N 1.687 116.046 114.554 -0.325 0.000 2.939 98 T HA 0.369 4.719 4.350 0.000 0.000 0.319 98 T C 0.667 175.248 174.700 -0.199 0.000 1.082 98 T CA 0.884 62.873 62.100 -0.186 0.000 1.133 98 T CB 0.931 69.717 68.868 -0.136 0.000 1.019 98 T HN 0.413 nan 8.240 nan 0.000 0.548 99 T N -1.686 112.696 114.554 -0.287 0.000 2.907 99 T HA 0.678 5.028 4.350 0.000 0.000 0.290 99 T C 0.754 175.213 174.700 -0.402 0.000 1.066 99 T CA -0.242 61.696 62.100 -0.271 0.000 1.012 99 T CB 1.909 70.686 68.868 -0.153 0.000 1.184 99 T HN 1.205 nan 8.240 nan 0.000 0.522 100 G N 0.230 108.860 108.800 -0.284 0.000 2.131 100 G HA2 -0.130 3.830 3.960 0.000 0.000 0.201 100 G HA3 -0.130 3.830 3.960 0.000 0.000 0.201 100 G C -0.242 174.523 174.900 -0.225 0.000 1.000 100 G CA -0.603 44.355 45.100 -0.235 0.000 0.680 100 G HN 0.706 nan 8.290 nan 0.000 0.514 101 F N 2.429 122.348 119.950 -0.051 0.000 2.518 101 F HA 0.486 5.013 4.527 0.000 0.000 0.359 101 F C 1.573 177.347 175.800 -0.042 0.000 1.118 101 F CA 0.346 58.322 58.000 -0.040 0.000 1.287 101 F CB 0.867 39.844 39.000 -0.038 0.000 1.132 101 F HN 0.313 nan 8.300 nan 0.000 0.587 102 S N 1.734 117.532 115.700 0.163 0.000 2.641 102 S HA 0.454 4.924 4.470 0.000 0.000 0.261 102 S C 1.192 175.830 174.600 0.064 0.000 1.257 102 S CA -0.291 57.955 58.200 0.076 0.000 0.983 102 S CB 1.047 64.276 63.200 0.049 0.000 0.990 102 S HN 0.740 nan 8.310 nan 0.000 0.572 103 K N 0.279 120.691 120.400 0.021 0.000 2.057 103 K HA -0.008 4.312 4.320 0.000 0.000 0.206 103 K C 2.279 178.867 176.600 -0.019 0.000 1.050 103 K CA 2.103 58.386 56.287 -0.005 0.000 0.935 103 K CB -2.069 30.423 32.500 -0.014 0.000 0.715 103 K HN 0.751 nan 8.250 nan 0.000 0.439 104 T N 1.014 115.562 114.554 -0.010 0.000 2.720 104 T HA -0.151 4.199 4.350 0.000 0.000 0.268 104 T C 1.879 176.564 174.700 -0.024 0.000 1.037 104 T CA 1.659 63.747 62.100 -0.021 0.000 1.144 104 T CB -0.207 68.657 68.868 -0.008 0.000 0.864 104 T HN 0.693 nan 8.240 nan 0.000 0.444 105 E N 0.740 120.951 120.200 0.019 0.000 2.077 105 E HA -0.142 4.208 4.350 0.000 0.000 0.193 105 E C 2.351 178.885 176.600 -0.110 0.000 0.989 105 E CA 1.008 57.427 56.400 0.032 0.000 0.800 105 E CB -0.101 29.731 29.700 0.221 0.000 0.746 105 E HN 0.551 nan 8.360 nan 0.000 0.452 106 E N 0.257 120.382 120.200 -0.124 0.000 2.110 106 E HA -0.183 4.167 4.350 0.000 0.000 0.193 106 E C 1.973 178.470 176.600 -0.172 0.000 0.988 106 E CA 0.882 57.158 56.400 -0.206 0.000 0.804 106 E CB -0.038 29.583 29.700 -0.132 0.000 0.745 106 E HN 0.245 nan 8.360 nan 0.000 0.458 107 A N 0.721 123.464 122.820 -0.130 0.000 1.933 107 A HA -0.235 4.085 4.320 0.000 0.000 0.218 107 A C 2.009 179.473 177.584 -0.200 0.000 1.175 107 A CA 1.252 53.206 52.037 -0.138 0.000 0.628 107 A CB -0.324 18.614 19.000 -0.103 0.000 0.814 107 A HN 0.202 nan 8.150 nan 0.000 0.444 108 Q N -0.641 119.028 119.800 -0.219 0.000 2.079 108 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 108 Q C 2.064 177.750 176.000 -0.523 0.000 0.974 108 Q CA 1.376 56.941 55.803 -0.396 0.000 0.840 108 Q CB -0.279 28.311 28.738 -0.247 0.000 0.898 108 Q HN 0.746 nan 8.270 nan 0.000 0.430 109 I N 0.758 121.204 120.570 -0.207 0.000 2.286 109 I HA -0.279 3.891 4.170 0.000 0.000 0.248 109 I C 2.439 178.497 176.117 -0.098 0.000 1.115 109 I CA 0.950 62.226 61.300 -0.041 0.000 1.392 109 I CB -0.391 37.503 38.000 -0.177 0.000 1.065 109 I HN 0.133 nan 8.210 nan 0.000 0.418 110 A N 0.685 123.401 122.820 -0.173 0.000 1.902 110 A HA -0.242 4.078 4.320 0.000 0.000 0.217 110 A C 1.952 179.433 177.584 -0.172 0.000 1.181 110 A CA 2.052 53.995 52.037 -0.157 0.000 0.623 110 A CB -0.621 18.288 19.000 -0.153 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 D N -0.267 119.981 120.400 -0.254 0.000 2.106 111 D HA -0.183 4.457 4.640 0.000 0.000 0.191 111 D C 1.557 177.798 176.300 -0.098 0.000 0.997 111 D CA 1.423 55.276 54.000 -0.245 0.000 0.834 111 D CB -0.604 39.976 40.800 -0.367 0.000 0.956 111 D HN 0.470 nan 8.370 nan 0.000 0.448 112 F N 1.174 121.188 119.950 0.107 0.000 2.269 112 F HA 0.007 4.534 4.527 0.000 0.000 0.301 112 F C 2.452 178.330 175.800 0.131 0.000 1.082 112 F CA 0.399 58.526 58.000 0.212 0.000 1.360 112 F CB -0.995 38.087 39.000 0.137 0.000 1.041 112 F HN -0.078 nan 8.300 nan 0.000 0.512 113 A N -0.089 122.814 122.820 0.139 0.000 2.172 113 A HA -0.137 4.183 4.320 0.000 0.000 0.216 113 A C 2.177 179.717 177.584 -0.073 0.000 1.154 113 A CA 0.901 52.959 52.037 0.035 0.000 0.701 113 A CB -0.655 18.312 19.000 -0.055 0.000 0.789 113 A HN 0.336 nan 8.150 nan 0.000 0.465 114 K N -1.443 118.813 120.400 -0.238 0.000 2.283 114 K HA -0.124 4.196 4.320 0.000 0.000 0.202 114 K C 0.698 176.993 176.600 -0.509 0.000 1.048 114 K CA 1.491 57.490 56.287 -0.480 0.000 0.948 114 K CB -0.196 31.820 32.500 -0.807 0.000 0.742 114 K HN 0.756 nan 8.250 nan 0.000 0.458 115 Y N -0.916 119.430 120.300 0.076 0.000 2.445 115 Y HA 0.204 4.755 4.550 0.000 0.000 0.247 115 Y C 0.925 176.870 175.900 0.075 0.000 1.129 115 Y CA -0.252 57.892 58.100 0.073 0.000 1.251 115 Y CB 1.065 39.575 38.460 0.085 0.000 1.176 115 Y HN -0.156 nan 8.280 nan 0.000 0.522 116 T N -1.289 113.385 114.554 0.200 0.000 2.665 116 T HA 0.385 4.735 4.350 0.000 0.000 0.303 116 T C -1.051 173.754 174.700 0.175 0.000 1.334 116 T CA -0.566 61.635 62.100 0.168 0.000 1.011 116 T CB 1.300 70.261 68.868 0.156 0.000 1.573 116 T HN -0.175 nan 8.240 nan 0.000 0.492 117 T N 2.290 116.960 114.554 0.192 0.000 2.749 117 T HA 0.653 5.003 4.350 0.000 0.000 0.287 117 T C -0.484 174.369 174.700 0.255 0.000 0.970 117 T CA -0.252 62.012 62.100 0.274 0.000 0.980 117 T CB -0.188 68.839 68.868 0.265 0.000 0.924 117 T HN 0.383 nan 8.240 nan 0.000 0.456 118 I N 3.294 124.020 120.570 0.259 0.000 2.447 118 I HA 0.380 4.550 4.170 0.000 0.000 0.287 118 I C -0.546 175.678 176.117 0.179 0.000 1.023 118 I CA -1.123 60.279 61.300 0.171 0.000 1.083 118 I CB 2.037 40.093 38.000 0.092 0.000 1.245 118 I HN 0.264 nan 8.210 nan 0.000 0.434 119 V N 6.519 126.509 119.914 0.128 0.000 2.333 119 V HA 0.333 4.453 4.120 0.000 0.000 0.274 119 V C 0.027 176.094 176.094 -0.046 0.000 1.028 119 V CA -0.605 61.740 62.300 0.075 0.000 0.851 119 V CB 1.228 33.081 31.823 0.050 0.000 1.000 119 V HN 0.631 nan 8.190 nan 0.000 0.456 120 K N 3.337 123.695 120.400 -0.069 0.000 2.323 120 K HA 0.710 5.030 4.320 0.000 0.000 0.259 120 K C -0.783 175.762 176.600 -0.092 0.000 0.947 120 K CA -0.191 56.028 56.287 -0.113 0.000 0.819 120 K CB 1.564 33.982 32.500 -0.136 0.000 1.109 120 K HN 0.686 nan 8.250 nan 0.000 0.429 121 S N 2.123 117.764 115.700 -0.099 0.000 2.543 121 S HA 0.373 4.843 4.470 0.000 0.000 0.273 121 S C 0.421 174.971 174.600 -0.084 0.000 1.152 121 S CA -0.397 57.755 58.200 -0.079 0.000 0.910 121 S CB 1.377 64.534 63.200 -0.072 0.000 1.105 121 S HN 0.772 nan 8.310 nan 0.000 0.465 122 G N 2.606 111.369 108.800 -0.063 0.000 2.744 122 G HA2 0.119 4.079 3.960 0.000 0.000 0.211 122 G HA3 0.119 4.079 3.960 0.000 0.000 0.211 122 G C 0.341 175.189 174.900 -0.086 0.000 1.143 122 G CA 0.017 45.073 45.100 -0.073 0.000 0.788 122 G HN 0.630 nan 8.290 nan 0.000 0.534 123 N N -0.661 118.006 118.700 -0.056 0.000 2.503 123 N HA 0.203 4.943 4.740 0.000 0.000 0.287 123 N C 0.008 175.568 175.510 0.083 0.000 1.096 123 N CA -0.508 52.537 53.050 -0.009 0.000 0.936 123 N CB 1.665 40.127 38.487 -0.042 0.000 1.570 123 N HN -0.213 nan 8.380 nan 0.000 0.504 124 M N 0.951 120.696 119.600 0.241 0.000 2.561 124 M HA 0.083 4.563 4.480 0.000 0.000 0.238 124 M C 0.758 177.182 176.300 0.206 0.000 1.131 124 M CA 0.217 55.660 55.300 0.237 0.000 1.046 124 M CB -0.359 32.451 32.600 0.350 0.000 1.532 124 M HN 0.516 nan 8.290 nan 0.000 0.497 125 S N -0.395 115.449 115.700 0.240 0.000 2.580 125 S HA 0.208 4.678 4.470 0.000 0.000 0.274 125 S C 1.124 175.743 174.600 0.032 0.000 1.329 125 S CA -0.723 57.540 58.200 0.104 0.000 1.036 125 S CB 0.925 64.175 63.200 0.083 0.000 0.919 125 S HN 0.330 nan 8.310 nan 0.000 0.515 126 L N 3.837 125.074 121.223 0.023 0.000 2.042 126 L HA 0.106 4.446 4.340 0.000 0.000 0.210 126 L C 2.261 179.143 176.870 0.019 0.000 1.076 126 L CA 2.553 57.400 54.840 0.013 0.000 0.749 126 L CB -1.525 40.544 42.059 0.016 0.000 0.893 126 L HN 0.966 nan 8.230 nan 0.000 0.432 127 G N -1.212 107.628 108.800 0.067 0.000 2.418 127 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 127 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 127 G C 1.516 176.405 174.900 -0.019 0.000 1.158 127 G CA 1.014 46.193 45.100 0.132 0.000 0.771 127 G HN 0.352 nan 8.290 nan 0.000 0.545 128 V N 1.383 121.132 119.914 -0.275 0.000 2.427 128 V HA -0.166 3.954 4.120 0.000 0.000 0.248 128 V C 2.559 178.587 176.094 -0.110 0.000 1.051 128 V CA 1.634 63.766 62.300 -0.280 0.000 1.048 128 V CB -0.406 31.203 31.823 -0.355 0.000 0.666 128 V HN 0.385 nan 8.190 nan 0.000 0.456 129 N N 0.101 118.758 118.700 -0.073 0.000 2.188 129 N HA -0.135 4.605 4.740 0.000 0.000 0.184 129 N C 1.801 177.297 175.510 -0.024 0.000 1.018 129 N CA 1.356 54.379 53.050 -0.045 0.000 0.858 129 N CB -0.159 38.301 38.487 -0.045 0.000 0.989 129 N HN 0.375 nan 8.380 nan 0.000 0.426 130 L N 1.382 122.599 121.223 -0.010 0.000 2.046 130 L HA -0.060 4.280 4.340 0.000 0.000 0.208 130 L C 2.144 179.024 176.870 0.018 0.000 1.077 130 L CA 1.150 55.995 54.840 0.008 0.000 0.747 130 L CB -0.713 41.359 42.059 0.022 0.000 0.896 130 L HN 0.036 nan 8.230 nan 0.000 0.432 131 L N 0.035 121.273 121.223 0.025 0.000 2.046 131 L HA -0.104 4.236 4.340 0.000 0.000 0.208 131 L C 2.505 179.397 176.870 0.036 0.000 1.077 131 L CA 2.055 56.922 54.840 0.045 0.000 0.747 131 L CB -1.049 41.048 42.059 0.064 0.000 0.896 131 L HN 0.304 nan 8.230 nan 0.000 0.432 132 A N -0.637 122.189 122.820 0.011 0.000 1.902 132 A HA -0.253 4.067 4.320 0.000 0.000 0.217 132 A C 2.269 179.868 177.584 0.024 0.000 1.181 132 A CA 1.824 53.870 52.037 0.015 0.000 0.623 132 A CB -0.922 18.074 19.000 -0.006 0.000 0.818 132 A HN 0.638 nan 8.150 nan 0.000 0.443 133 N N 0.112 118.820 118.700 0.013 0.000 2.104 133 N HA -0.115 4.625 4.740 0.000 0.000 0.190 133 N C 1.726 177.244 175.510 0.013 0.000 1.024 133 N CA 1.576 54.632 53.050 0.010 0.000 0.853 133 N CB -0.231 38.257 38.487 0.003 0.000 1.008 133 N HN 0.532 nan 8.380 nan 0.000 0.424 134 L N 0.313 121.547 121.223 0.019 0.000 2.093 134 L HA -0.087 4.253 4.340 0.000 0.000 0.208 134 L C 2.389 179.272 176.870 0.021 0.000 1.085 134 L CA 0.512 55.358 54.840 0.010 0.000 0.755 134 L CB -0.318 41.751 42.059 0.017 0.000 0.904 134 L HN -0.032 nan 8.230 nan 0.000 0.435 135 V N 0.260 120.220 119.914 0.078 0.000 2.358 135 V HA -0.291 3.829 4.120 0.000 0.000 0.246 135 V C 2.580 178.760 176.094 0.143 0.000 1.047 135 V CA 1.875 64.279 62.300 0.173 0.000 1.035 135 V CB -0.463 31.468 31.823 0.180 0.000 0.658 135 V HN 0.434 nan 8.190 nan 0.000 0.452 136 K N 0.236 120.681 120.400 0.076 0.000 2.026 136 K HA -0.200 4.120 4.320 0.000 0.000 0.208 136 K C 2.374 178.983 176.600 0.016 0.000 1.048 136 K CA 1.615 57.933 56.287 0.052 0.000 0.929 136 K CB -0.175 32.344 32.500 0.031 0.000 0.713 136 K HN 0.322 nan 8.250 nan 0.000 0.439 137 R N -0.050 120.441 120.500 -0.014 0.000 2.091 137 R HA -0.124 4.216 4.340 0.000 0.000 0.238 137 R C 2.417 178.648 176.300 -0.114 0.000 1.136 137 R CA 1.319 57.388 56.100 -0.053 0.000 0.959 137 R CB -0.407 29.858 30.300 -0.057 0.000 0.856 137 R HN 0.297 nan 8.270 nan 0.000 0.437 138 A N 1.197 123.916 122.820 -0.169 0.000 1.902 138 A HA -0.084 4.236 4.320 0.000 0.000 0.217 138 A C 2.336 179.706 177.584 -0.356 0.000 1.181 138 A CA 1.633 53.422 52.037 -0.414 0.000 0.623 138 A CB -0.575 17.968 19.000 -0.761 0.000 0.818 138 A HN 0.394 nan 8.150 nan 0.000 0.443 139 A N -0.618 122.174 122.820 -0.047 0.000 2.067 139 A HA -0.070 4.250 4.320 0.000 0.000 0.219 139 A C 2.054 179.664 177.584 0.042 0.000 1.158 139 A CA 1.808 53.938 52.037 0.155 0.000 0.661 139 A CB -0.327 18.823 19.000 0.250 0.000 0.801 139 A HN 0.568 nan 8.150 nan 0.000 0.452 140 K N -0.440 119.952 120.400 -0.013 0.000 2.137 140 K HA 0.140 4.460 4.320 0.000 0.000 0.202 140 K C 1.986 178.553 176.600 -0.055 0.000 1.052 140 K CA 0.929 57.204 56.287 -0.020 0.000 0.961 140 K CB -0.217 32.272 32.500 -0.019 0.000 0.741 140 K HN 0.311 nan 8.250 nan 0.000 0.452 141 A N 0.879 123.631 122.820 -0.113 0.000 2.016 141 A HA 0.131 4.451 4.320 0.000 0.000 0.217 141 A C 0.732 178.216 177.584 -0.167 0.000 1.162 141 A CA 0.482 52.437 52.037 -0.138 0.000 0.662 141 A CB -0.100 18.793 19.000 -0.179 0.000 0.812 141 A HN 0.224 nan 8.150 nan 0.000 0.450 142 L N 1.858 122.951 121.223 -0.216 0.000 2.287 142 L HA 0.315 4.655 4.340 0.000 0.000 0.287 142 L C -0.576 176.293 176.870 -0.002 0.000 1.022 142 L CA -1.061 53.629 54.840 -0.250 0.000 0.814 142 L CB 1.394 43.097 42.059 -0.594 0.000 1.217 142 L HN 0.382 nan 8.230 nan 0.000 0.420 143 D N 0.554 121.010 120.400 0.094 0.000 2.393 143 D HA -0.023 4.617 4.640 0.000 0.000 0.246 143 D C 0.500 176.924 176.300 0.206 0.000 1.275 143 D CA -0.504 53.575 54.000 0.132 0.000 0.979 143 D CB 0.537 41.402 40.800 0.109 0.000 1.101 143 D HN 0.571 nan 8.370 nan 0.000 0.505 144 D N -1.614 118.872 120.400 0.143 0.000 2.338 144 D HA -0.057 4.583 4.640 0.000 0.000 0.239 144 D C 0.246 176.612 176.300 0.111 0.000 1.095 144 D CA -0.073 54.006 54.000 0.132 0.000 0.888 144 D CB -0.289 40.560 40.800 0.082 0.000 0.899 144 D HN 0.213 nan 8.370 nan 0.000 0.525 145 D N -0.301 120.175 120.400 0.126 0.000 2.312 145 D HA -0.034 4.606 4.640 0.000 0.000 0.211 145 D C -0.222 176.046 176.300 -0.055 0.000 0.964 145 D CA 0.407 54.425 54.000 0.030 0.000 0.877 145 D CB -0.149 40.657 40.800 0.010 0.000 0.924 145 D HN 0.291 nan 8.370 nan 0.000 0.515 146 F N 1.756 121.742 119.950 0.062 0.000 2.390 146 F HA 0.157 4.684 4.527 0.000 0.000 0.361 146 F C 0.611 176.459 175.800 0.080 0.000 1.124 146 F CA -0.778 57.280 58.000 0.097 0.000 1.149 146 F CB 0.786 39.885 39.000 0.164 0.000 1.160 146 F HN -0.357 nan 8.300 nan 0.000 0.501 147 D N 5.127 125.601 120.400 0.123 0.000 2.312 147 D HA 0.248 4.888 4.640 0.000 0.000 0.252 147 D C 0.226 176.514 176.300 -0.020 0.000 1.150 147 D CA 0.177 54.199 54.000 0.036 0.000 0.870 147 D CB 1.402 42.192 40.800 -0.017 0.000 1.153 147 D HN 0.320 nan 8.370 nan 0.000 0.457 148 I N 2.019 122.523 120.570 -0.111 0.000 2.331 148 I HA 0.189 4.359 4.170 0.000 0.000 0.292 148 I C 0.324 176.265 176.117 -0.293 0.000 0.998 148 I CA -0.392 60.714 61.300 -0.324 0.000 1.267 148 I CB 1.035 38.805 38.000 -0.383 0.000 1.386 148 I HN 0.096 nan 8.210 nan 0.000 0.476 149 E N 6.476 126.488 120.200 -0.313 0.000 2.260 149 E HA 0.546 4.896 4.350 0.000 0.000 0.266 149 E C -1.288 175.167 176.600 -0.241 0.000 0.887 149 E CA -0.372 55.882 56.400 -0.245 0.000 0.777 149 E CB 1.713 31.328 29.700 -0.142 0.000 1.205 149 E HN 0.413 nan 8.360 nan 0.000 0.414 150 I N 4.215 124.602 120.570 -0.305 0.000 2.378 150 I HA 0.374 4.544 4.170 0.000 0.000 0.291 150 I C -0.894 175.222 176.117 -0.003 0.000 0.992 150 I CA -1.089 60.091 61.300 -0.200 0.000 1.154 150 I CB 1.108 38.875 38.000 -0.388 0.000 1.315 150 I HN 0.523 nan 8.210 nan 0.000 0.448 151 Y N 6.510 126.791 120.300 -0.031 0.000 2.446 151 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 151 Y C -0.874 175.035 175.900 0.014 0.000 0.984 151 Y CA -0.525 57.576 58.100 0.002 0.000 1.058 151 Y CB 1.535 39.986 38.460 -0.015 0.000 1.220 151 Y HN 0.673 nan 8.280 nan 0.000 0.455 152 E N 5.116 124.817 120.200 -0.833 0.000 2.413 152 E HA 0.511 4.861 4.350 0.000 0.000 0.277 152 E C -1.788 174.245 176.600 -0.945 0.000 0.958 152 E CA -1.044 54.873 56.400 -0.805 0.000 0.779 152 E CB 2.442 31.858 29.700 -0.473 0.000 1.278 152 E HN 0.730 nan 8.360 nan 0.000 0.456 153 M N 1.824 121.026 119.600 -0.664 0.000 2.327 153 M HA 0.526 5.006 4.480 0.000 0.000 0.298 153 M C -1.873 174.163 176.300 -0.441 0.000 1.065 153 M CA -0.344 54.727 55.300 -0.381 0.000 0.916 153 M CB 1.542 34.045 32.600 -0.162 0.000 1.630 153 M HN 0.848 nan 8.290 nan 0.000 0.442 154 H N 0.434 119.420 119.070 -0.141 0.000 2.946 154 H HA 0.421 4.977 4.556 0.000 0.000 0.365 154 H C -1.042 174.244 175.328 -0.070 0.000 1.197 154 H CA -0.569 55.434 56.048 -0.077 0.000 1.131 154 H CB 1.083 30.750 29.762 -0.158 0.000 1.849 154 H HN 0.779 nan 8.280 nan 0.000 0.555 155 H N -0.466 118.688 119.070 0.141 0.000 3.058 155 H HA 0.154 4.710 4.556 0.000 0.000 0.347 155 H C 1.046 176.413 175.328 0.064 0.000 1.087 155 H CA 0.154 56.251 56.048 0.082 0.000 1.375 155 H CB 0.521 30.330 29.762 0.078 0.000 1.312 155 H HN 0.750 nan 8.280 nan 0.000 0.607 156 A N 2.333 125.217 122.820 0.107 0.000 1.986 156 A HA -0.263 4.058 4.320 0.000 0.000 0.220 156 A C 1.684 179.273 177.584 0.008 0.000 1.171 156 A CA 1.744 53.804 52.037 0.038 0.000 0.640 156 A CB -0.452 18.586 19.000 0.063 0.000 0.811 156 A HN 0.857 nan 8.150 nan 0.000 0.451 157 N N -0.540 118.221 118.700 0.102 0.000 2.322 157 N HA 0.040 4.780 4.740 0.000 0.000 0.194 157 N C 0.267 175.756 175.510 -0.036 0.000 1.126 157 N CA 0.181 53.284 53.050 0.088 0.000 0.845 157 N CB 0.025 38.631 38.487 0.198 0.000 0.976 157 N HN 0.579 nan 8.380 nan 0.000 0.475 158 K N 0.864 121.037 120.400 -0.378 0.000 2.412 158 K HA 0.079 4.399 4.320 0.000 0.000 0.281 158 K C 1.001 177.491 176.600 -0.183 0.000 1.027 158 K CA -0.071 55.990 56.287 -0.375 0.000 0.989 158 K CB 0.907 33.038 32.500 -0.616 0.000 0.935 158 K HN -0.266 nan 8.250 nan 0.000 0.475 159 V N 2.937 122.777 119.914 -0.123 0.000 2.446 159 V HA -0.108 4.012 4.120 0.000 0.000 0.244 159 V C 0.344 176.371 176.094 -0.113 0.000 1.039 159 V CA 1.377 63.621 62.300 -0.093 0.000 1.045 159 V CB -0.300 31.483 31.823 -0.067 0.000 0.681 159 V HN 0.945 nan 8.190 nan 0.000 0.459 160 D N 0.425 120.739 120.400 -0.143 0.000 2.175 160 D HA 0.445 5.085 4.640 0.000 0.000 0.248 160 D C -0.387 175.819 176.300 -0.156 0.000 1.047 160 D CA -0.115 53.800 54.000 -0.142 0.000 0.883 160 D CB 1.832 42.541 40.800 -0.151 0.000 1.180 160 D HN 0.311 nan 8.370 nan 0.000 0.438 161 S N 0.813 116.439 115.700 -0.124 0.000 2.536 161 S HA 0.651 5.121 4.470 0.000 0.000 0.271 161 S C -2.886 171.647 174.600 -0.111 0.000 1.134 161 S CA -1.117 57.017 58.200 -0.110 0.000 0.897 161 S CB 1.077 64.225 63.200 -0.085 0.000 1.094 161 S HN 0.260 nan 8.310 nan 0.000 0.473 162 P HA 0.223 nan 4.420 nan 0.000 0.270 162 P C 0.101 177.354 177.300 -0.078 0.000 1.227 162 P CA -0.305 62.751 63.100 -0.073 0.000 0.788 162 P CB 0.181 31.820 31.700 -0.102 0.000 0.926 163 S N -0.432 115.253 115.700 -0.025 0.000 2.576 163 S HA 0.147 4.617 4.470 0.000 0.000 0.272 163 S C 1.656 176.249 174.600 -0.012 0.000 1.352 163 S CA -0.007 58.163 58.200 -0.050 0.000 1.021 163 S CB 0.359 63.603 63.200 0.073 0.000 0.887 163 S HN 0.620 nan 8.310 nan 0.000 0.542 164 G N 0.916 109.682 108.800 -0.056 0.000 2.442 164 G HA2 -0.148 3.813 3.960 0.000 0.000 0.219 164 G HA3 -0.148 3.813 3.960 0.000 0.000 0.219 164 G C 1.257 176.138 174.900 -0.033 0.000 1.141 164 G CA 1.149 46.219 45.100 -0.049 0.000 0.763 164 G HN 0.768 nan 8.290 nan 0.000 0.554 165 T N 1.639 116.169 114.554 -0.041 0.000 2.746 165 T HA 0.007 4.357 4.350 0.000 0.000 0.267 165 T C 2.834 177.491 174.700 -0.072 0.000 1.039 165 T CA 1.502 63.504 62.100 -0.164 0.000 1.142 165 T CB -0.385 68.196 68.868 -0.477 0.000 0.866 165 T HN 0.380 nan 8.240 nan 0.000 0.444 166 A N 1.360 124.260 122.820 0.133 0.000 1.883 166 A HA -0.030 4.290 4.320 0.000 0.000 0.217 166 A C 2.321 180.070 177.584 0.276 0.000 1.186 166 A CA 1.311 53.518 52.037 0.284 0.000 0.624 166 A CB -0.906 18.329 19.000 0.391 0.000 0.822 166 A HN 0.479 nan 8.150 nan 0.000 0.444 167 L N -0.822 120.482 121.223 0.136 0.000 2.046 167 L HA -0.161 4.179 4.340 0.000 0.000 0.208 167 L C 2.641 179.559 176.870 0.079 0.000 1.077 167 L CA 1.450 56.335 54.840 0.076 0.000 0.747 167 L CB -0.574 41.464 42.059 -0.036 0.000 0.896 167 L HN 0.550 nan 8.230 nan 0.000 0.432 168 L N -0.220 121.023 121.223 0.034 0.000 2.079 168 L HA -0.234 4.106 4.340 0.000 0.000 0.210 168 L C 2.429 179.317 176.870 0.030 0.000 1.081 168 L CA 1.412 56.259 54.840 0.012 0.000 0.752 168 L CB -0.040 42.002 42.059 -0.028 0.000 0.896 168 L HN 0.219 nan 8.230 nan 0.000 0.433 169 L N -0.598 120.652 121.223 0.045 0.000 2.156 169 L HA -0.043 4.297 4.340 0.000 0.000 0.208 169 L C 2.629 179.540 176.870 0.069 0.000 1.095 169 L CA 0.942 55.810 54.840 0.046 0.000 0.770 169 L CB -1.015 41.068 42.059 0.040 0.000 0.914 169 L HN 0.372 nan 8.230 nan 0.000 0.439 170 G N -0.629 108.254 108.800 0.138 0.000 2.422 170 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 170 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 170 G C 1.532 176.505 174.900 0.121 0.000 1.140 170 G CA 0.605 45.806 45.100 0.168 0.000 0.775 170 G HN 0.277 nan 8.290 nan 0.000 0.545 171 Q N 0.868 120.727 119.800 0.098 0.000 2.123 171 Q HA 0.212 4.552 4.340 0.000 0.000 0.199 171 Q C 2.585 178.614 176.000 0.048 0.000 0.966 171 Q CA 1.768 57.608 55.803 0.062 0.000 0.845 171 Q CB -0.587 28.175 28.738 0.039 0.000 0.907 171 Q HN 0.325 nan 8.270 nan 0.000 0.439 172 A N 0.424 123.272 122.820 0.046 0.000 1.902 172 A HA -0.017 4.303 4.320 0.000 0.000 0.217 172 A C 2.303 179.924 177.584 0.061 0.000 1.181 172 A CA 1.841 53.905 52.037 0.045 0.000 0.623 172 A CB -1.183 17.842 19.000 0.042 0.000 0.818 172 A HN 0.525 nan 8.150 nan 0.000 0.443 173 A N -0.080 122.781 122.820 0.068 0.000 1.877 173 A HA 0.155 4.475 4.320 0.000 0.000 0.216 173 A C 2.525 180.150 177.584 0.068 0.000 1.186 173 A CA 2.145 54.230 52.037 0.081 0.000 0.620 173 A CB -1.080 17.932 19.000 0.020 0.000 0.822 173 A HN 1.073 nan 8.150 nan 0.000 0.443 174 A N -0.254 122.599 122.820 0.055 0.000 1.908 174 A HA -0.204 4.116 4.320 0.000 0.000 0.218 174 A C 1.924 179.534 177.584 0.044 0.000 1.181 174 A CA 1.748 53.816 52.037 0.051 0.000 0.627 174 A CB -0.589 18.443 19.000 0.053 0.000 0.818 174 A HN 0.644 nan 8.150 nan 0.000 0.445 175 E N -0.862 119.362 120.200 0.040 0.000 2.077 175 E HA -0.138 4.212 4.350 0.000 0.000 0.193 175 E C 2.118 178.738 176.600 0.034 0.000 0.989 175 E CA 0.816 57.235 56.400 0.032 0.000 0.800 175 E CB -0.360 29.356 29.700 0.027 0.000 0.746 175 E HN 0.630 nan 8.360 nan 0.000 0.452 176 G N 0.844 109.670 108.800 0.044 0.000 2.422 176 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 176 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 176 G C 1.543 176.469 174.900 0.043 0.000 1.140 176 G CA 0.147 45.272 45.100 0.042 0.000 0.775 176 G HN 0.024 nan 8.290 nan 0.000 0.545 177 R N 0.512 121.044 120.500 0.053 0.000 2.310 177 R HA 0.070 4.410 4.340 0.000 0.000 0.202 177 R C 0.415 176.738 176.300 0.038 0.000 0.933 177 R CA -0.136 55.994 56.100 0.051 0.000 1.054 177 R CB -0.460 29.876 30.300 0.061 0.000 0.985 177 R HN 0.304 nan 8.270 nan 0.000 0.489 178 N N 1.586 120.305 118.700 0.031 0.000 2.716 178 N HA -0.199 4.541 4.740 0.000 0.000 0.250 178 N C 0.061 175.586 175.510 0.025 0.000 1.033 178 N CA 1.398 54.463 53.050 0.025 0.000 0.727 178 N CB -1.333 37.166 38.487 0.020 0.000 0.950 178 N HN 0.489 nan 8.380 nan 0.000 0.541 179 I N -4.645 115.942 120.570 0.029 0.000 3.294 179 I HA 0.598 4.768 4.170 0.000 0.000 0.311 179 I C 0.026 176.160 176.117 0.028 0.000 1.111 179 I CA -1.152 60.165 61.300 0.028 0.000 0.976 179 I CB 1.510 39.530 38.000 0.032 0.000 1.260 179 I HN -0.297 nan 8.210 nan 0.000 0.474 180 M N 2.546 122.162 119.600 0.027 0.000 2.129 180 M HA 0.242 4.722 4.480 0.000 0.000 0.348 180 M C 0.468 176.789 176.300 0.035 0.000 1.116 180 M CA -0.632 54.684 55.300 0.026 0.000 1.022 180 M CB 1.633 34.243 32.600 0.018 0.000 1.599 180 M HN 0.765 nan 8.290 nan 0.000 0.449 181 L N 5.460 126.709 121.223 0.043 0.000 2.013 181 L HA -0.253 4.087 4.340 0.000 0.000 0.212 181 L C 2.105 179.008 176.870 0.055 0.000 1.073 181 L CA 2.337 57.217 54.840 0.066 0.000 0.753 181 L CB -0.520 41.584 42.059 0.076 0.000 0.890 181 L HN 0.756 nan 8.230 nan 0.000 0.432 182 K N -1.578 118.839 120.400 0.029 0.000 2.280 182 K HA -0.108 4.212 4.320 0.000 0.000 0.202 182 K C 1.624 178.239 176.600 0.024 0.000 1.047 182 K CA 1.653 57.950 56.287 0.016 0.000 0.942 182 K CB -0.604 31.898 32.500 0.003 0.000 0.739 182 K HN 0.304 nan 8.250 nan 0.000 0.457 183 N N 0.463 119.180 118.700 0.028 0.000 2.416 183 N HA -0.046 4.694 4.740 0.000 0.000 0.177 183 N C 1.432 176.964 175.510 0.036 0.000 1.036 183 N CA 1.449 54.516 53.050 0.028 0.000 0.901 183 N CB 0.607 39.108 38.487 0.023 0.000 0.976 183 N HN 0.375 nan 8.380 nan 0.000 0.444 184 V N -2.460 117.483 119.914 0.048 0.000 3.556 184 V HA 0.291 4.411 4.120 0.000 0.000 0.287 184 V C 0.573 176.715 176.094 0.079 0.000 1.422 184 V CA -0.367 61.965 62.300 0.052 0.000 1.038 184 V CB -0.264 31.587 31.823 0.045 0.000 0.850 184 V HN 0.064 nan 8.190 nan 0.000 0.437 185 S N 0.986 116.755 115.700 0.116 0.000 2.549 185 S HA 0.638 5.108 4.470 0.000 0.000 0.279 185 S C -0.321 174.367 174.600 0.146 0.000 1.321 185 S CA -0.313 58.014 58.200 0.211 0.000 1.054 185 S CB 1.427 64.742 63.200 0.191 0.000 0.899 185 S HN 0.434 nan 8.310 nan 0.000 0.497 186 V N 3.187 123.214 119.914 0.189 0.000 2.447 186 V HA 0.346 4.466 4.120 0.000 0.000 0.292 186 V C -0.761 175.429 176.094 0.160 0.000 1.021 186 V CA -0.989 61.360 62.300 0.082 0.000 0.850 186 V CB 1.302 33.084 31.823 -0.068 0.000 1.005 186 V HN 0.848 nan 8.190 nan 0.000 0.426 187 N N 3.230 121.999 118.700 0.115 0.000 2.488 187 N HA 0.476 5.216 4.740 0.000 0.000 0.274 187 N C 0.830 176.405 175.510 0.108 0.000 1.111 187 N CA 0.828 53.944 53.050 0.111 0.000 0.974 187 N CB 1.445 39.949 38.487 0.027 0.000 1.089 187 N HN 1.116 nan 8.380 nan 0.000 0.465 188 G N 2.020 110.885 108.800 0.108 0.000 2.415 188 G HA2 -0.309 3.651 3.960 0.000 0.000 0.283 188 G HA3 -0.309 3.651 3.960 0.000 0.000 0.283 188 G C 0.907 175.881 174.900 0.123 0.000 1.014 188 G CA -0.182 44.983 45.100 0.108 0.000 1.323 188 G HN 0.698 nan 8.290 nan 0.000 0.502 189 R N 0.314 120.832 120.500 0.030 0.000 2.241 189 R HA -0.034 4.306 4.340 0.000 0.000 0.224 189 R C 2.777 179.141 176.300 0.107 0.000 1.101 189 R CA 1.096 57.183 56.100 -0.022 0.000 0.995 189 R CB -0.185 30.075 30.300 -0.067 0.000 0.870 189 R HN 0.474 nan 8.270 nan 0.000 0.463 190 S N 0.297 116.057 115.700 0.100 0.000 2.392 190 S HA -0.132 4.338 4.470 0.000 0.000 0.232 190 S C 1.412 176.075 174.600 0.106 0.000 1.041 190 S CA 1.492 59.746 58.200 0.089 0.000 1.026 190 S CB -0.135 63.109 63.200 0.073 0.000 0.845 190 S HN 0.579 nan 8.310 nan 0.000 0.465 191 G N 1.341 110.233 108.800 0.153 0.000 4.178 191 G HA2 0.371 4.331 3.960 0.000 0.000 0.287 191 G HA3 0.371 4.331 3.960 0.000 0.000 0.287 191 G C -0.356 174.581 174.900 0.062 0.000 1.293 191 G CA -0.334 44.822 45.100 0.095 0.000 1.393 191 G HN 0.509 nan 8.290 nan 0.000 0.623 192 H N -0.562 118.517 119.070 0.015 0.000 3.016 192 H HA 0.454 5.010 4.556 0.000 0.000 0.362 192 H C -0.901 174.434 175.328 0.011 0.000 1.233 192 H CA -0.463 55.593 56.048 0.014 0.000 1.124 192 H CB 2.790 32.562 29.762 0.017 0.000 1.850 192 H HN 0.159 nan 8.280 nan 0.000 0.549 193 T N 0.662 115.283 114.554 0.112 0.000 2.893 193 T HA 0.638 4.988 4.350 0.000 0.000 0.293 193 T C -0.044 174.703 174.700 0.077 0.000 1.027 193 T CA -0.309 61.834 62.100 0.071 0.000 0.988 193 T CB 2.154 71.041 68.868 0.032 0.000 1.043 193 T HN 0.984 nan 8.240 nan 0.000 0.461 194 G N 0.218 109.051 108.800 0.056 0.000 2.339 194 G HA2 0.453 4.413 3.960 0.000 0.000 0.381 194 G HA3 0.453 4.413 3.960 0.000 0.000 0.381 194 G C -0.852 174.067 174.900 0.032 0.000 1.400 194 G CA -0.438 44.690 45.100 0.047 0.000 1.002 194 G HN 0.849 nan 8.290 nan 0.000 0.633 195 K N 0.369 120.782 120.400 0.022 0.000 2.295 195 K HA 0.745 5.065 4.320 0.000 0.000 0.270 195 K C 0.804 177.409 176.600 0.008 0.000 1.011 195 K CA 0.493 56.787 56.287 0.011 0.000 0.953 195 K CB 0.526 33.030 32.500 0.007 0.000 0.956 195 K HN 0.943 nan 8.250 nan 0.000 0.477 196 R N 1.123 121.620 120.500 -0.005 0.000 2.537 196 R HA 0.016 4.356 4.340 0.000 0.000 0.280 196 R C -0.144 176.151 176.300 -0.009 0.000 1.058 196 R CA 0.140 56.230 56.100 -0.016 0.000 1.057 196 R CB 0.363 30.648 30.300 -0.026 0.000 0.973 196 R HN 0.896 nan 8.270 nan 0.000 0.438 197 E N 3.749 123.944 120.200 -0.008 0.000 2.259 197 E HA 0.037 4.387 4.350 0.000 0.000 0.281 197 E C -0.811 175.788 176.600 -0.002 0.000 1.027 197 E CA -0.455 55.946 56.400 0.000 0.000 0.838 197 E CB 0.908 30.613 29.700 0.009 0.000 1.066 197 E HN 0.383 nan 8.360 nan 0.000 0.401 198 K N 2.815 123.217 120.400 0.003 0.000 2.401 198 K HA 0.114 4.434 4.320 0.000 0.000 0.278 198 K C 0.720 177.327 176.600 0.012 0.000 1.018 198 K CA 1.153 57.444 56.287 0.006 0.000 0.981 198 K CB 0.308 32.814 32.500 0.009 0.000 0.933 198 K HN 0.790 nan 8.250 nan 0.000 0.477 199 G N 2.080 110.890 108.800 0.017 0.000 2.253 199 G HA2 -0.325 3.635 3.960 0.000 0.000 0.251 199 G HA3 -0.325 3.635 3.960 0.000 0.000 0.251 199 G C 0.239 175.147 174.900 0.014 0.000 0.998 199 G CA 0.576 45.690 45.100 0.023 0.000 0.621 199 G HN 0.860 nan 8.290 nan 0.000 0.524 200 T N -0.423 114.133 114.554 0.004 0.000 2.856 200 T HA 0.590 4.940 4.350 0.000 0.000 0.306 200 T C 0.401 175.082 174.700 -0.032 0.000 1.062 200 T CA -0.030 62.069 62.100 -0.002 0.000 1.083 200 T CB 1.575 70.439 68.868 -0.007 0.000 0.984 200 T HN 0.633 nan 8.240 nan 0.000 0.542 201 I N 1.616 122.166 120.570 -0.033 0.000 2.389 201 I HA 0.501 4.671 4.170 0.000 0.000 0.288 201 I C 0.868 176.890 176.117 -0.158 0.000 0.999 201 I CA -1.003 60.218 61.300 -0.132 0.000 1.129 201 I CB 1.617 39.547 38.000 -0.116 0.000 1.288 201 I HN 0.921 nan 8.210 nan 0.000 0.444 202 G N 5.331 113.978 108.800 -0.256 0.000 2.412 202 G HA2 0.702 4.662 3.960 0.000 0.000 0.318 202 G HA3 0.702 4.662 3.960 0.000 0.000 0.318 202 G C -1.240 173.425 174.900 -0.391 0.000 1.146 202 G CA -0.274 44.724 45.100 -0.170 0.000 0.882 202 G HN 0.380 nan 8.290 nan 0.000 0.501 203 F N 0.570 120.508 119.950 -0.021 0.000 2.518 203 F HA 0.637 5.164 4.527 0.000 0.000 0.323 203 F C 0.444 176.250 175.800 0.010 0.000 1.129 203 F CA -0.622 57.378 58.000 -0.001 0.000 0.920 203 F CB 2.581 41.577 39.000 -0.006 0.000 1.160 203 F HN 0.658 nan 8.300 nan 0.000 0.440 204 A N 2.185 125.103 122.820 0.163 0.000 2.374 204 A HA 0.873 5.193 4.320 0.000 0.000 0.317 204 A C -1.433 176.176 177.584 0.042 0.000 1.094 204 A CA -0.604 51.519 52.037 0.144 0.000 0.765 204 A CB 1.181 20.304 19.000 0.205 0.000 1.268 204 A HN 0.839 nan 8.150 nan 0.000 0.438 205 C N 1.014 120.311 119.300 -0.006 0.000 2.551 205 C HA 0.709 5.169 4.460 0.000 0.000 0.332 205 C C 0.320 175.261 174.990 -0.080 0.000 1.139 205 C CA -0.658 58.285 59.018 -0.126 0.000 1.328 205 C CB 1.013 28.724 27.740 -0.049 0.000 1.903 205 C HN 0.852 nan 8.230 nan 0.000 0.459 206 S N 2.338 117.948 115.700 -0.150 0.000 2.593 206 S HA 0.736 5.206 4.470 0.000 0.000 0.297 206 S C -0.503 174.072 174.600 -0.041 0.000 1.112 206 S CA -0.725 57.458 58.200 -0.029 0.000 1.043 206 S CB 0.975 64.213 63.200 0.064 0.000 1.054 206 S HN 0.628 nan 8.310 nan 0.000 0.516 207 R N 0.983 121.477 120.500 -0.010 0.000 2.532 207 R HA 0.752 5.092 4.340 0.000 0.000 0.297 207 R C -0.293 176.013 176.300 0.010 0.000 0.984 207 R CA -0.573 55.517 56.100 -0.016 0.000 0.884 207 R CB 1.534 31.813 30.300 -0.035 0.000 1.182 207 R HN 0.931 nan 8.270 nan 0.000 0.442 208 G N -0.075 108.740 108.800 0.026 0.000 2.556 208 G HA2 0.433 4.393 3.960 0.000 0.000 0.294 208 G HA3 0.433 4.393 3.960 0.000 0.000 0.294 208 G C 0.123 175.064 174.900 0.069 0.000 1.516 208 G CA 0.307 45.433 45.100 0.044 0.000 0.824 208 G HN 0.711 nan 8.290 nan 0.000 0.535 209 G N 0.367 109.207 108.800 0.066 0.000 2.652 209 G HA2 0.018 3.978 3.960 0.000 0.000 0.318 209 G HA3 0.018 3.978 3.960 0.000 0.000 0.318 209 G C 1.211 176.178 174.900 0.111 0.000 1.295 209 G CA 1.938 47.081 45.100 0.073 0.000 0.999 209 G HN 2.326 nan 8.290 nan 0.000 0.548 210 T N -2.539 112.074 114.554 0.098 0.000 3.182 210 T HA 0.532 4.882 4.350 0.000 0.000 0.277 210 T C 0.562 175.329 174.700 0.113 0.000 1.013 210 T CA 0.566 62.726 62.100 0.100 0.000 0.900 210 T CB 0.343 69.238 68.868 0.044 0.000 1.098 210 T HN 0.937 nan 8.240 nan 0.000 0.543 211 V N 3.432 123.424 119.914 0.130 0.000 2.557 211 V HA 0.025 4.145 4.120 0.000 0.000 0.301 211 V C 1.658 177.844 176.094 0.154 0.000 1.026 211 V CA -0.170 62.187 62.300 0.094 0.000 1.137 211 V CB -0.253 31.595 31.823 0.041 0.000 0.917 211 V HN 0.401 nan 8.190 nan 0.000 0.484 212 I N 3.346 123.994 120.570 0.129 0.000 2.202 212 I HA 0.117 4.287 4.170 0.000 0.000 0.242 212 I C 1.187 177.458 176.117 0.257 0.000 1.091 212 I CA 1.632 63.063 61.300 0.217 0.000 1.368 212 I CB -0.974 37.143 38.000 0.195 0.000 1.058 212 I HN 0.844 nan 8.210 nan 0.000 0.410 213 G N 1.634 110.476 108.800 0.070 0.000 1.959 213 G HA2 0.199 4.159 3.960 0.000 0.000 0.289 213 G HA3 0.199 4.159 3.960 0.000 0.000 0.289 213 G C -1.707 173.136 174.900 -0.095 0.000 1.705 213 G CA -0.720 44.243 45.100 -0.227 0.000 0.913 213 G HN -0.052 nan 8.290 nan 0.000 0.686 214 D N 1.002 121.213 120.400 -0.315 0.000 2.192 214 D HA 0.648 5.288 4.640 0.000 0.000 0.246 214 D C -0.365 175.747 176.300 -0.313 0.000 1.042 214 D CA 0.065 53.992 54.000 -0.122 0.000 0.847 214 D CB 1.409 42.185 40.800 -0.041 0.000 1.186 214 D HN 0.466 nan 8.370 nan 0.000 0.461 215 H N -0.514 118.623 119.070 0.111 0.000 2.679 215 H HA 0.624 5.180 4.556 0.000 0.000 0.360 215 H C -0.862 174.562 175.328 0.159 0.000 1.105 215 H CA -0.621 55.501 56.048 0.125 0.000 1.196 215 H CB 1.685 31.527 29.762 0.135 0.000 1.636 215 H HN 0.051 nan 8.280 nan 0.000 0.531 216 S N 2.343 118.206 115.700 0.270 0.000 2.571 216 S HA 0.478 4.948 4.470 0.000 0.000 0.284 216 S C -0.821 173.861 174.600 0.136 0.000 1.128 216 S CA -0.626 57.695 58.200 0.202 0.000 0.970 216 S CB 0.864 64.178 63.200 0.189 0.000 1.039 216 S HN 0.387 nan 8.310 nan 0.000 0.485 217 I N 2.619 123.244 120.570 0.090 0.000 2.330 217 I HA 0.316 4.486 4.170 0.000 0.000 0.289 217 I C 0.240 176.337 176.117 -0.035 0.000 1.001 217 I CA -0.018 61.264 61.300 -0.031 0.000 1.193 217 I CB 1.566 39.541 38.000 -0.042 0.000 1.345 217 I HN 0.415 nan 8.210 nan 0.000 0.461 218 T N 6.470 120.956 114.554 -0.114 0.000 2.799 218 T HA 0.495 4.845 4.350 0.000 0.000 0.286 218 T C -0.410 174.183 174.700 -0.179 0.000 0.973 218 T CA -0.135 61.941 62.100 -0.040 0.000 1.035 218 T CB 0.240 69.100 68.868 -0.014 0.000 0.932 218 T HN 0.118 nan 8.240 nan 0.000 0.469 219 F N 2.252 122.251 119.950 0.081 0.000 2.308 219 F HA 0.558 5.085 4.527 0.000 0.000 0.370 219 F C 0.546 176.521 175.800 0.291 0.000 1.100 219 F CA -0.989 57.113 58.000 0.170 0.000 1.108 219 F CB 0.863 39.936 39.000 0.122 0.000 1.293 219 F HN 0.574 nan 8.300 nan 0.000 0.478 220 A N 3.000 126.004 122.820 0.307 0.000 2.273 220 A HA 0.755 5.075 4.320 0.000 0.000 0.320 220 A C 0.258 177.795 177.584 -0.078 0.000 1.358 220 A CA -0.272 51.841 52.037 0.128 0.000 0.910 220 A CB 0.111 19.129 19.000 0.030 0.000 1.159 220 A HN 0.818 nan 8.150 nan 0.000 0.526 221 G N 0.583 109.156 108.800 -0.378 0.000 2.971 221 G HA2 0.500 4.460 3.960 0.000 0.000 0.235 221 G HA3 0.500 4.460 3.960 0.000 0.000 0.235 221 G C -0.323 174.289 174.900 -0.480 0.000 1.351 221 G CA -0.542 43.947 45.100 -1.018 0.000 1.039 221 G HN 0.715 nan 8.290 nan 0.000 0.563 222 E N -0.155 119.769 120.200 -0.460 0.000 2.159 222 E HA 0.137 4.487 4.350 0.000 0.000 0.272 222 E C 0.280 176.801 176.600 -0.133 0.000 1.138 222 E CA 0.241 56.509 56.400 -0.220 0.000 0.915 222 E CB -0.954 28.644 29.700 -0.170 0.000 1.028 222 E HN 0.504 nan 8.360 nan 0.000 0.423 223 N N 2.961 121.609 118.700 -0.087 0.000 2.741 223 N HA -0.289 4.451 4.740 0.000 0.000 0.251 223 N C -1.249 174.257 175.510 -0.007 0.000 1.112 223 N CA 1.170 54.197 53.050 -0.038 0.000 0.750 223 N CB -0.838 37.634 38.487 -0.025 0.000 1.119 223 N HN 0.767 nan 8.380 nan 0.000 0.561 224 E N -1.227 118.972 120.200 -0.002 0.000 2.388 224 E HA 0.539 4.889 4.350 0.000 0.000 0.280 224 E C -1.261 175.417 176.600 0.130 0.000 1.019 224 E CA -1.075 55.369 56.400 0.074 0.000 0.806 224 E CB 1.669 31.445 29.700 0.128 0.000 1.246 224 E HN 0.091 nan 8.360 nan 0.000 0.443 225 R N 1.371 121.959 120.500 0.146 0.000 2.686 225 R HA 0.527 4.867 4.340 0.000 0.000 0.286 225 R C -0.710 175.699 176.300 0.181 0.000 0.969 225 R CA -0.955 55.260 56.100 0.192 0.000 0.898 225 R CB 1.691 32.061 30.300 0.116 0.000 1.183 225 R HN 0.478 nan 8.270 nan 0.000 0.456 226 I N 3.372 124.077 120.570 0.224 0.000 2.377 226 I HA 0.350 4.520 4.170 0.000 0.000 0.293 226 I C -0.360 175.893 176.117 0.228 0.000 0.987 226 I CA -0.682 60.708 61.300 0.149 0.000 1.185 226 I CB 1.831 39.847 38.000 0.026 0.000 1.341 226 I HN 0.297 nan 8.210 nan 0.000 0.455 227 V N 7.418 127.427 119.914 0.157 0.000 2.483 227 V HA 0.475 4.595 4.120 0.000 0.000 0.297 227 V C -0.129 176.050 176.094 0.142 0.000 1.027 227 V CA -0.613 61.781 62.300 0.157 0.000 0.855 227 V CB 2.249 34.129 31.823 0.094 0.000 0.995 227 V HN 0.426 nan 8.190 nan 0.000 0.424 228 L N 3.817 125.147 121.223 0.179 0.000 2.313 228 L HA 0.768 5.108 4.340 0.000 0.000 0.283 228 L C -0.004 176.955 176.870 0.149 0.000 1.013 228 L CA -0.049 54.883 54.840 0.152 0.000 0.816 228 L CB 1.912 44.080 42.059 0.181 0.000 1.236 228 L HN 0.624 nan 8.230 nan 0.000 0.419 229 S N 0.742 116.525 115.700 0.138 0.000 2.595 229 S HA 0.566 5.036 4.470 0.000 0.000 0.281 229 S C -1.480 173.238 174.600 0.197 0.000 1.117 229 S CA -0.643 57.655 58.200 0.163 0.000 0.873 229 S CB 2.261 65.533 63.200 0.120 0.000 1.108 229 S HN 0.586 nan 8.310 nan 0.000 0.477 230 H N 1.251 120.400 119.070 0.133 0.000 2.759 230 H HA 0.556 5.112 4.556 0.000 0.000 0.354 230 H C -1.803 173.609 175.328 0.141 0.000 1.074 230 H CA -0.543 55.580 56.048 0.126 0.000 1.226 230 H CB 0.816 30.656 29.762 0.129 0.000 1.648 230 H HN 0.537 nan 8.280 nan 0.000 0.529 231 I N 4.080 124.431 120.570 -0.365 0.000 2.411 231 I HA 0.340 4.510 4.170 0.000 0.000 0.284 231 I C 0.121 176.054 176.117 -0.305 0.000 1.012 231 I CA -0.745 60.443 61.300 -0.186 0.000 1.119 231 I CB 1.584 39.520 38.000 -0.107 0.000 1.261 231 I HN 0.555 nan 8.210 nan 0.000 0.448 232 A N 5.484 128.309 122.820 0.008 0.000 2.320 232 A HA 0.268 4.589 4.320 0.000 0.000 0.287 232 A C 0.772 178.367 177.584 0.018 0.000 1.181 232 A CA -0.226 51.862 52.037 0.084 0.000 0.831 232 A CB 0.990 20.203 19.000 0.356 0.000 1.102 232 A HN 0.874 nan 8.150 nan 0.000 0.513 233 Q N 1.486 121.259 119.800 -0.045 0.000 2.165 233 Q HA 0.032 4.372 4.340 0.000 0.000 0.197 233 Q C 0.262 176.247 176.000 -0.026 0.000 0.952 233 Q CA 1.369 57.150 55.803 -0.036 0.000 0.848 233 Q CB 0.118 28.823 28.738 -0.054 0.000 0.931 233 Q HN 0.907 nan 8.270 nan 0.000 0.470 234 E N -1.880 118.281 120.200 -0.065 0.000 2.445 234 E HA 0.292 4.642 4.350 0.000 0.000 0.279 234 E C -0.354 176.173 176.600 -0.122 0.000 1.018 234 E CA -0.830 55.538 56.400 -0.054 0.000 0.816 234 E CB 0.634 30.305 29.700 -0.049 0.000 1.356 234 E HN -0.052 nan 8.360 nan 0.000 0.462 235 R N 0.388 120.880 120.500 -0.013 0.000 2.237 235 R HA -0.072 4.268 4.340 0.000 0.000 0.219 235 R C 2.091 178.353 176.300 -0.064 0.000 1.080 235 R CA 1.454 57.602 56.100 0.080 0.000 0.995 235 R CB -0.189 30.199 30.300 0.147 0.000 0.875 235 R HN 0.677 nan 8.270 nan 0.000 0.462 236 S N 1.494 117.128 115.700 -0.109 0.000 2.419 236 S HA -0.168 4.302 4.470 0.000 0.000 0.235 236 S C 2.073 176.580 174.600 -0.156 0.000 1.019 236 S CA 1.306 59.443 58.200 -0.106 0.000 0.982 236 S CB -0.623 62.527 63.200 -0.083 0.000 0.789 236 S HN 0.552 nan 8.310 nan 0.000 0.490 237 I N -2.068 118.316 120.570 -0.310 0.000 2.394 237 I HA -0.029 4.141 4.170 0.000 0.000 0.251 237 I C 1.883 177.852 176.117 -0.247 0.000 1.136 237 I CA 1.285 62.391 61.300 -0.324 0.000 1.425 237 I CB -0.708 37.041 38.000 -0.419 0.000 1.079 237 I HN 0.142 nan 8.210 nan 0.000 0.425 238 F N 2.212 122.173 119.950 0.018 0.000 2.234 238 F HA 0.233 4.760 4.527 0.000 0.000 0.296 238 F C 2.880 178.666 175.800 -0.023 0.000 1.089 238 F CA 0.821 58.845 58.000 0.040 0.000 1.343 238 F CB -1.141 37.896 39.000 0.062 0.000 1.040 238 F HN 0.060 nan 8.300 nan 0.000 0.498 239 A N 0.784 123.620 122.820 0.027 0.000 1.902 239 A HA -0.187 4.133 4.320 0.000 0.000 0.217 239 A C 2.143 179.742 177.584 0.024 0.000 1.181 239 A CA 1.972 53.977 52.037 -0.052 0.000 0.623 239 A CB -0.786 18.163 19.000 -0.085 0.000 0.818 239 A HN 0.347 nan 8.150 nan 0.000 0.443 240 N N -0.029 118.679 118.700 0.013 0.000 2.270 240 N HA -0.084 4.656 4.740 0.000 0.000 0.181 240 N C 1.862 177.404 175.510 0.053 0.000 1.016 240 N CA 1.252 54.316 53.050 0.022 0.000 0.870 240 N CB -0.664 37.820 38.487 -0.004 0.000 0.979 240 N HN 0.479 nan 8.380 nan 0.000 0.431 241 G N 0.919 109.766 108.800 0.078 0.000 2.440 241 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 241 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 241 G C 1.668 176.644 174.900 0.126 0.000 1.154 241 G CA 1.129 46.287 45.100 0.097 0.000 0.767 241 G HN 0.422 nan 8.290 nan 0.000 0.552 242 A N 0.550 123.489 122.820 0.198 0.000 1.902 242 A HA 0.111 4.431 4.320 0.000 0.000 0.217 242 A C 2.441 180.117 177.584 0.153 0.000 1.181 242 A CA 1.251 53.428 52.037 0.233 0.000 0.623 242 A CB -0.371 18.875 19.000 0.411 0.000 0.818 242 A HN 0.358 nan 8.150 nan 0.000 0.443 243 L N -0.710 120.583 121.223 0.117 0.000 2.046 243 L HA -0.197 4.143 4.340 0.000 0.000 0.208 243 L C 2.609 179.532 176.870 0.088 0.000 1.077 243 L CA 1.924 56.819 54.840 0.090 0.000 0.747 243 L CB -0.482 41.614 42.059 0.062 0.000 0.896 243 L HN 0.462 nan 8.230 nan 0.000 0.432 244 K N 0.541 120.987 120.400 0.078 0.000 2.063 244 K HA -0.217 4.103 4.320 0.000 0.000 0.208 244 K C 2.131 178.792 176.600 0.101 0.000 1.048 244 K CA 1.520 57.853 56.287 0.076 0.000 0.928 244 K CB -0.119 32.408 32.500 0.045 0.000 0.713 244 K HN 0.274 nan 8.250 nan 0.000 0.442 245 A N 0.814 123.682 122.820 0.080 0.000 1.933 245 A HA -0.078 4.242 4.320 0.000 0.000 0.218 245 A C 2.317 180.010 177.584 0.182 0.000 1.175 245 A CA 1.776 53.864 52.037 0.086 0.000 0.628 245 A CB -0.819 18.203 19.000 0.036 0.000 0.814 245 A HN 0.493 nan 8.150 nan 0.000 0.444 246 A N -0.120 122.789 122.820 0.149 0.000 1.877 246 A HA -0.072 4.248 4.320 0.000 0.000 0.216 246 A C 2.162 179.831 177.584 0.142 0.000 1.186 246 A CA 1.549 53.671 52.037 0.141 0.000 0.620 246 A CB -0.665 18.402 19.000 0.112 0.000 0.822 246 A HN 0.469 nan 8.150 nan 0.000 0.443 247 L N -2.696 118.608 121.223 0.135 0.000 2.083 247 L HA -0.195 4.145 4.340 0.000 0.000 0.209 247 L C 2.497 179.451 176.870 0.141 0.000 1.083 247 L CA 1.559 56.468 54.840 0.114 0.000 0.752 247 L CB -0.416 41.703 42.059 0.099 0.000 0.899 247 L HN 0.780 nan 8.230 nan 0.000 0.433 248 W N 0.578 121.868 121.300 -0.017 0.000 2.409 248 W HA -0.138 4.522 4.660 0.000 0.000 0.299 248 W C 2.447 178.927 176.519 -0.066 0.000 1.203 248 W CA 1.416 58.731 57.345 -0.049 0.000 1.298 248 W CB -0.015 29.392 29.460 -0.087 0.000 1.127 248 W HN 0.059 nan 8.180 nan 0.000 0.528 249 A N 0.462 123.427 122.820 0.242 0.000 2.067 249 A HA -0.163 4.157 4.320 0.000 0.000 0.219 249 A C 1.941 179.517 177.584 -0.014 0.000 1.158 249 A CA 1.705 53.793 52.037 0.084 0.000 0.661 249 A CB -0.862 18.278 19.000 0.235 0.000 0.801 249 A HN 0.396 nan 8.150 nan 0.000 0.452 250 K N 0.112 120.513 120.400 0.001 0.000 2.032 250 K HA -0.231 4.089 4.320 0.000 0.000 0.218 250 K C 0.508 177.092 176.600 -0.028 0.000 1.054 250 K CA 2.228 58.515 56.287 -0.000 0.000 0.941 250 K CB -0.236 32.265 32.500 0.002 0.000 0.720 250 K HN 0.601 nan 8.250 nan 0.000 0.449 251 N N -0.432 118.223 118.700 -0.075 0.000 2.328 251 N HA 0.063 4.803 4.740 0.000 0.000 0.247 251 N C -0.902 174.529 175.510 -0.132 0.000 1.165 251 N CA -0.289 52.710 53.050 -0.084 0.000 0.873 251 N CB 0.608 39.045 38.487 -0.085 0.000 1.125 251 N HN 0.207 nan 8.380 nan 0.000 0.513 252 H N 1.219 120.127 119.070 -0.270 0.000 2.508 252 H HA 0.139 4.695 4.556 0.000 0.000 0.358 252 H C 0.244 175.466 175.328 -0.177 0.000 1.212 252 H CA -0.667 55.159 56.048 -0.369 0.000 1.356 252 H CB 0.768 30.102 29.762 -0.713 0.000 1.525 252 H HN 0.209 nan 8.280 nan 0.000 0.578 253 E N 1.909 121.915 120.200 -0.323 0.000 2.392 253 E HA 0.061 4.411 4.350 0.000 0.000 0.256 253 E C -0.366 176.352 176.600 0.197 0.000 1.145 253 E CA -0.889 55.475 56.400 -0.060 0.000 0.929 253 E CB 0.518 30.154 29.700 -0.106 0.000 0.998 253 E HN 0.512 nan 8.360 nan 0.000 0.442 254 N N -0.091 118.703 118.700 0.157 0.000 2.305 254 N HA 0.324 5.064 4.740 0.000 0.000 0.232 254 N C 0.142 175.808 175.510 0.261 0.000 1.274 254 N CA 1.332 54.494 53.050 0.188 0.000 0.870 254 N CB 0.772 39.306 38.487 0.079 0.000 1.105 254 N HN 0.793 nan 8.380 nan 0.000 0.436 255 G N -1.098 107.794 108.800 0.153 0.000 2.359 255 G HA2 0.206 4.166 3.960 0.000 0.000 0.314 255 G HA3 0.206 4.166 3.960 0.000 0.000 0.314 255 G C -2.072 172.583 174.900 -0.409 0.000 1.364 255 G CA -0.928 44.061 45.100 -0.184 0.000 0.978 255 G HN 0.478 nan 8.290 nan 0.000 0.615 256 L N 0.934 121.778 121.223 -0.632 0.000 2.280 256 L HA 0.862 5.202 4.340 0.000 0.000 0.287 256 L C -1.106 175.387 176.870 -0.628 0.000 1.023 256 L CA -1.213 53.361 54.840 -0.444 0.000 0.819 256 L CB 0.135 42.039 42.059 -0.257 0.000 1.212 256 L HN 0.553 nan 8.230 nan 0.000 0.420 257 Y N 1.822 122.127 120.300 0.009 0.000 2.633 257 Y HA 0.778 5.328 4.550 0.000 0.000 0.339 257 Y C 0.455 176.288 175.900 -0.113 0.000 1.045 257 Y CA -0.650 57.430 58.100 -0.033 0.000 1.098 257 Y CB 2.045 40.507 38.460 0.004 0.000 1.296 257 Y HN 0.620 nan 8.280 nan 0.000 0.494 258 S N -0.053 115.649 115.700 0.005 0.000 2.715 258 S HA 0.405 4.875 4.470 0.000 0.000 0.307 258 S C 0.399 174.890 174.600 -0.182 0.000 1.119 258 S CA -0.850 57.300 58.200 -0.083 0.000 0.937 258 S CB 1.255 64.416 63.200 -0.065 0.000 1.150 258 S HN 0.607 nan 8.310 nan 0.000 0.521 259 M N 0.584 120.092 119.600 -0.154 0.000 2.296 259 M HA 0.061 4.541 4.480 0.000 0.000 0.265 259 M C 1.813 177.989 176.300 -0.208 0.000 1.064 259 M CA 1.027 56.213 55.300 -0.190 0.000 1.109 259 M CB -1.536 31.000 32.600 -0.106 0.000 1.396 259 M HN 0.690 nan 8.290 nan 0.000 0.430 260 L N -0.088 121.045 121.223 -0.150 0.000 2.013 260 L HA -0.287 4.053 4.340 0.000 0.000 0.212 260 L C 2.101 178.862 176.870 -0.182 0.000 1.073 260 L CA 1.337 56.102 54.840 -0.125 0.000 0.753 260 L CB -0.953 41.064 42.059 -0.069 0.000 0.890 260 L HN 0.299 nan 8.230 nan 0.000 0.432 261 D N -0.255 120.000 120.400 -0.241 0.000 2.117 261 D HA -0.148 4.492 4.640 0.000 0.000 0.197 261 D C 2.323 178.177 176.300 -0.743 0.000 0.987 261 D CA 1.242 55.039 54.000 -0.338 0.000 0.829 261 D CB -0.183 40.439 40.800 -0.297 0.000 0.961 261 D HN 0.169 nan 8.370 nan 0.000 0.460 262 V N 1.132 120.433 119.914 -1.021 0.000 2.343 262 V HA -0.181 3.939 4.120 0.000 0.000 0.247 262 V C 2.523 178.285 176.094 -0.554 0.000 1.051 262 V CA 1.142 62.680 62.300 -1.269 0.000 1.036 262 V CB -0.291 31.049 31.823 -0.804 0.000 0.654 262 V HN 0.175 nan 8.190 nan 0.000 0.451 263 L N -1.354 119.679 121.223 -0.318 0.000 2.375 263 L HA 0.338 4.678 4.340 0.000 0.000 0.215 263 L C 1.582 178.406 176.870 -0.077 0.000 1.108 263 L CA 1.061 55.813 54.840 -0.146 0.000 0.830 263 L CB 0.092 42.087 42.059 -0.106 0.000 0.959 263 L HN 0.541 nan 8.230 nan 0.000 0.457 264 G N -0.702 108.053 108.800 -0.074 0.000 2.313 264 G HA2 0.054 4.014 3.960 0.000 0.000 0.098 264 G HA3 0.054 4.014 3.960 0.000 0.000 0.098 264 G C -1.129 173.765 174.900 -0.011 0.000 1.736 264 G CA 0.116 45.205 45.100 -0.018 0.000 1.073 264 G HN -0.037 nan 8.290 nan 0.000 0.293 265 L N 0.000 121.211 121.223 -0.019 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 265 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502