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 1vys_1_X DATA FIRST_RESID 1 DATA SEQUENCE SAEKLFTPLK VGAVTAPNRV FMAPLTRLRS IEPGDIPTPL MGEYYRQRAS DATA SEQUENCE AGLIISEATQ ISAQAKGYAG APGLHSPEQI AAWKKITAGV HAEDGRIAVQ DATA SEQUENCE LYHTGRISHS SIQPGGQAPV SASALNANTR TSLRDENGNA IRVDTTTPRA DATA SEQUENCE LELDEIPGIV NDFRQAVANA REAGFDLVEL HSAHGYLLHQ FLSPSSNQRT DATA SEQUENCE DQYGGSVENR ARLVLEVVDA VCNEWSADRI GIRVSPIGTF QNVDNGPNEE DATA SEQUENCE ADALYLIEEL AKRGIAYLHM SETDLAGGKP YSEAFRQKVR ERFHGVIIGA DATA SEQUENCE GAYTAEKAED LIGKGLIDAV AFGRDYIANP DLVARLQKKA ELNPQRPESF DATA SEQUENCE YGGGAEGYTD YPSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.636 174.600 0.060 0.000 1.055 1 S CA 0.000 58.228 58.200 0.047 0.000 1.107 1 S CB 0.000 63.214 63.200 0.024 0.000 0.593 2 A N 1.802 124.653 122.820 0.053 0.000 2.673 2 A HA 0.059 4.376 4.320 -0.006 0.000 0.193 2 A C 0.295 177.917 177.584 0.064 0.000 1.078 2 A CA 1.817 53.882 52.037 0.048 0.000 0.969 2 A CB -0.671 18.351 19.000 0.036 0.000 0.792 2 A HN 0.634 nan 8.150 nan 0.000 0.564 3 E N -3.092 117.144 120.200 0.059 0.000 7.527 3 E HA -0.104 4.243 4.350 -0.006 0.000 0.372 3 E C -0.469 176.154 176.600 0.039 0.000 0.613 3 E CA 0.685 57.130 56.400 0.073 0.000 1.157 3 E CB -0.508 29.306 29.700 0.190 0.000 0.937 3 E HN 0.567 nan 8.360 nan 0.000 0.262 4 K N 2.070 122.449 120.400 -0.036 0.000 2.380 4 K HA 0.256 4.572 4.320 -0.006 0.000 0.198 4 K C 1.781 178.276 176.600 -0.176 0.000 1.070 4 K CA -0.100 56.147 56.287 -0.067 0.000 1.040 4 K CB 0.332 32.794 32.500 -0.063 0.000 0.903 4 K HN 0.389 nan 8.250 nan 0.000 0.549 5 L N 0.180 121.185 121.223 -0.365 0.000 2.261 5 L HA -0.124 4.213 4.340 -0.006 0.000 0.216 5 L C 0.539 176.949 176.870 -0.767 0.000 1.114 5 L CA 1.278 55.704 54.840 -0.690 0.000 0.777 5 L CB -0.022 41.339 42.059 -1.163 0.000 0.910 5 L HN 0.163 nan 8.230 nan 0.000 0.440 6 F N -1.419 118.544 119.950 0.022 0.000 2.772 6 F HA 0.151 4.674 4.527 -0.006 0.000 0.302 6 F C 1.040 176.855 175.800 0.025 0.000 1.136 6 F CA -0.670 57.347 58.000 0.028 0.000 1.322 6 F CB -0.424 38.590 39.000 0.023 0.000 0.967 6 F HN -0.125 nan 8.300 nan 0.000 0.513 7 T N -2.048 112.546 114.554 0.067 0.000 2.895 7 T HA 0.598 4.945 4.350 -0.006 0.000 0.283 7 T C -2.873 171.853 174.700 0.042 0.000 1.014 7 T CA -2.777 59.358 62.100 0.058 0.000 1.037 7 T CB 2.319 71.203 68.868 0.027 0.000 1.006 7 T HN -0.276 nan 8.240 nan 0.000 0.468 8 P HA 0.448 nan 4.420 nan 0.000 0.270 8 P C -1.092 176.228 177.300 0.035 0.000 1.223 8 P CA -0.605 62.525 63.100 0.049 0.000 0.785 8 P CB 0.368 32.093 31.700 0.041 0.000 0.923 9 L N 0.902 122.155 121.223 0.049 0.000 2.505 9 L HA 0.421 4.758 4.340 -0.006 0.000 0.266 9 L C -0.602 176.300 176.870 0.053 0.000 0.954 9 L CA -0.670 54.196 54.840 0.043 0.000 0.852 9 L CB 1.782 43.868 42.059 0.045 0.000 1.282 9 L HN 0.116 nan 8.230 nan 0.000 0.403 10 K N 3.941 124.362 120.400 0.034 0.000 2.349 10 K HA 0.546 4.863 4.320 -0.006 0.000 0.288 10 K C -1.375 175.253 176.600 0.046 0.000 1.058 10 K CA -0.387 55.918 56.287 0.029 0.000 0.953 10 K CB 0.780 33.288 32.500 0.013 0.000 0.997 10 K HN 0.553 nan 8.250 nan 0.000 0.477 11 V N 5.491 125.435 119.914 0.050 0.000 2.305 11 V HA 0.256 4.373 4.120 -0.006 0.000 0.275 11 V C 0.969 177.094 176.094 0.052 0.000 1.020 11 V CA -0.028 62.321 62.300 0.081 0.000 0.811 11 V CB 0.165 32.044 31.823 0.094 0.000 1.031 11 V HN 1.205 nan 8.190 nan 0.000 0.439 12 G N 4.886 113.710 108.800 0.039 0.000 2.690 12 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.334 12 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.334 12 G C 1.193 176.067 174.900 -0.043 0.000 1.250 12 G CA 0.937 46.026 45.100 -0.019 0.000 0.994 12 G HN 1.377 nan 8.290 nan 0.000 0.549 13 A N -0.246 122.525 122.820 -0.083 0.000 2.167 13 A HA 0.515 4.832 4.320 -0.006 0.000 0.214 13 A C 1.404 178.958 177.584 -0.049 0.000 1.151 13 A CA 2.407 54.397 52.037 -0.080 0.000 0.735 13 A CB -0.622 18.302 19.000 -0.127 0.000 0.802 13 A HN 2.120 nan 8.150 nan 0.000 0.467 14 V N -4.649 115.241 119.914 -0.039 0.000 3.103 14 V HA 0.776 4.893 4.120 -0.006 0.000 0.318 14 V C -0.394 175.694 176.094 -0.011 0.000 1.114 14 V CA -0.620 61.665 62.300 -0.025 0.000 1.020 14 V CB 1.521 33.327 31.823 -0.028 0.000 1.085 14 V HN -0.038 nan 8.190 nan 0.000 0.446 15 T N 2.087 116.638 114.554 -0.006 0.000 2.815 15 T HA 0.752 5.099 4.350 -0.006 0.000 0.289 15 T C -0.032 174.676 174.700 0.014 0.000 1.000 15 T CA 0.146 62.251 62.100 0.009 0.000 0.958 15 T CB 1.033 69.907 68.868 0.010 0.000 0.944 15 T HN 1.301 nan 8.240 nan 0.000 0.442 16 A N 5.146 127.986 122.820 0.034 0.000 2.363 16 A HA 0.582 4.898 4.320 -0.006 0.000 0.270 16 A C -1.221 176.410 177.584 0.078 0.000 1.121 16 A CA -1.470 50.596 52.037 0.049 0.000 0.800 16 A CB 0.379 19.463 19.000 0.139 0.000 1.052 16 A HN 0.546 nan 8.150 nan 0.000 0.493 17 P HA 0.005 nan 4.420 nan 0.000 0.245 17 P C -0.417 176.955 177.300 0.121 0.000 1.206 17 P CA 0.723 63.875 63.100 0.088 0.000 0.781 17 P CB -0.130 31.616 31.700 0.077 0.000 0.994 18 N N -1.623 117.168 118.700 0.153 0.000 3.106 18 N HA 0.277 5.014 4.740 -0.006 0.000 0.253 18 N C -0.262 175.339 175.510 0.151 0.000 1.506 18 N CA -0.942 52.197 53.050 0.148 0.000 0.876 18 N CB 0.430 39.056 38.487 0.231 0.000 1.452 18 N HN -0.413 nan 8.380 nan 0.000 0.542 19 R N -0.621 119.869 120.500 -0.017 0.000 2.546 19 R HA 0.390 4.726 4.340 -0.006 0.000 0.320 19 R C -0.715 175.411 176.300 -0.290 0.000 1.021 19 R CA -0.208 55.755 56.100 -0.229 0.000 1.088 19 R CB 0.539 30.648 30.300 -0.319 0.000 1.278 19 R HN 0.341 nan 8.270 nan 0.000 0.557 20 V N 2.853 122.821 119.914 0.091 0.000 2.320 20 V HA 0.284 4.401 4.120 -0.006 0.000 0.265 20 V C -0.543 175.875 176.094 0.540 0.000 1.048 20 V CA -0.285 62.181 62.300 0.276 0.000 0.865 20 V CB 0.219 32.238 31.823 0.327 0.000 1.043 20 V HN 0.041 nan 8.190 nan 0.000 0.474 21 F N 3.589 123.595 119.950 0.092 0.000 2.440 21 F HA 0.584 5.108 4.527 -0.006 0.000 0.328 21 F C 0.324 176.149 175.800 0.042 0.000 1.070 21 F CA -2.027 55.956 58.000 -0.029 0.000 1.011 21 F CB 1.838 40.698 39.000 -0.233 0.000 1.226 21 F HN 0.336 nan 8.300 nan 0.000 0.491 22 M N 2.547 122.101 119.600 -0.076 0.000 2.080 22 M HA 0.614 5.090 4.480 -0.006 0.000 0.350 22 M C -0.419 175.849 176.300 -0.054 0.000 1.173 22 M CA -0.464 54.642 55.300 -0.322 0.000 1.052 22 M CB 0.715 32.787 32.600 -0.880 0.000 1.577 22 M HN 0.674 nan 8.290 nan 0.000 0.455 23 A N 7.208 130.079 122.820 0.084 0.000 2.406 23 A HA 0.516 4.832 4.320 -0.006 0.000 0.243 23 A C -2.482 175.157 177.584 0.092 0.000 1.082 23 A CA -1.143 50.970 52.037 0.125 0.000 0.786 23 A CB -0.621 18.466 19.000 0.147 0.000 1.029 23 A HN 0.639 nan 8.150 nan 0.000 0.495 24 P HA 0.298 nan 4.420 nan 0.000 0.271 24 P C -1.176 176.159 177.300 0.058 0.000 1.226 24 P CA 0.494 63.626 63.100 0.052 0.000 0.765 24 P CB 0.331 32.009 31.700 -0.037 0.000 0.835 25 L N 3.134 124.413 121.223 0.094 0.000 2.415 25 L HA 0.269 4.605 4.340 -0.006 0.000 0.268 25 L C 0.491 177.408 176.870 0.080 0.000 0.984 25 L CA -0.403 54.478 54.840 0.069 0.000 0.853 25 L CB 1.664 43.759 42.059 0.059 0.000 1.215 25 L HN 0.180 nan 8.230 nan 0.000 0.419 26 T N 3.231 117.816 114.554 0.052 0.000 2.829 26 T HA 0.144 4.491 4.350 -0.006 0.000 0.293 26 T C 1.002 175.762 174.700 0.100 0.000 0.970 26 T CA -0.028 62.101 62.100 0.049 0.000 1.168 26 T CB 0.431 69.279 68.868 -0.035 0.000 0.911 26 T HN 0.443 nan 8.240 nan 0.000 0.535 27 R N 2.256 122.789 120.500 0.056 0.000 2.517 27 R HA 0.258 4.595 4.340 -0.006 0.000 0.265 27 R C 0.681 176.968 176.300 -0.021 0.000 0.921 27 R CA -0.178 55.909 56.100 -0.021 0.000 1.054 27 R CB -0.203 30.001 30.300 -0.160 0.000 1.340 27 R HN 0.714 nan 8.270 nan 0.000 0.551 28 L N 1.268 122.502 121.223 0.018 0.000 3.608 28 L HA -0.267 4.070 4.340 -0.006 0.000 0.422 28 L C 0.363 177.200 176.870 -0.056 0.000 1.260 28 L CA 0.550 55.411 54.840 0.034 0.000 0.889 28 L CB -1.202 40.933 42.059 0.126 0.000 1.821 28 L HN 0.140 nan 8.230 nan 0.000 0.884 29 R N -1.239 119.173 120.500 -0.146 0.000 2.543 29 R HA 0.252 4.589 4.340 -0.006 0.000 0.323 29 R C 0.748 176.967 176.300 -0.136 0.000 1.002 29 R CA -0.130 55.843 56.100 -0.212 0.000 1.106 29 R CB 0.844 30.851 30.300 -0.488 0.000 1.280 29 R HN 0.231 nan 8.270 nan 0.000 0.549 30 S N 0.765 116.420 115.700 -0.076 0.000 2.584 30 S HA 0.123 4.590 4.470 -0.006 0.000 0.270 30 S C 0.520 175.092 174.600 -0.047 0.000 1.346 30 S CA -0.432 57.730 58.200 -0.063 0.000 1.018 30 S CB 1.212 64.393 63.200 -0.031 0.000 0.899 30 S HN -0.034 nan 8.310 nan 0.000 0.542 31 I N 1.890 122.428 120.570 -0.053 0.000 2.588 31 I HA 0.176 4.342 4.170 -0.006 0.000 0.283 31 I C 0.584 176.692 176.117 -0.016 0.000 1.119 31 I CA -0.187 61.091 61.300 -0.035 0.000 1.419 31 I CB 0.157 38.132 38.000 -0.041 0.000 1.394 31 I HN 0.734 nan 8.210 nan 0.000 0.562 32 E N 5.415 125.611 120.200 -0.005 0.000 2.238 32 E HA 0.510 4.857 4.350 -0.006 0.000 0.267 32 E C -2.328 174.274 176.600 0.003 0.000 0.887 32 E CA -1.427 54.977 56.400 0.007 0.000 0.769 32 E CB 1.586 31.296 29.700 0.017 0.000 1.187 32 E HN 0.617 nan 8.360 nan 0.000 0.416 33 P HA 0.252 nan 4.420 nan 0.000 0.277 33 P C 0.388 177.693 177.300 0.008 0.000 1.240 33 P CA -0.137 62.971 63.100 0.013 0.000 0.798 33 P CB 1.116 32.824 31.700 0.013 0.000 0.979 34 G N 0.569 109.381 108.800 0.019 0.000 2.231 34 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.206 34 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.206 34 G C -0.047 174.857 174.900 0.006 0.000 0.996 34 G CA 0.060 45.167 45.100 0.012 0.000 0.645 34 G HN 0.596 nan 8.290 nan 0.000 0.498 35 D N -0.512 119.900 120.400 0.019 0.000 2.697 35 D HA -0.169 4.468 4.640 -0.006 0.000 0.238 35 D C 0.494 176.781 176.300 -0.021 0.000 1.152 35 D CA 1.436 55.453 54.000 0.029 0.000 0.666 35 D CB -2.056 38.798 40.800 0.091 0.000 1.037 35 D HN 0.892 nan 8.370 nan 0.000 0.423 36 I N -0.269 120.264 120.570 -0.062 0.000 2.336 36 I HA 0.297 4.464 4.170 -0.006 0.000 0.292 36 I C -1.784 174.215 176.117 -0.197 0.000 0.991 36 I CA -2.030 59.194 61.300 -0.128 0.000 1.227 36 I CB 0.993 38.935 38.000 -0.096 0.000 1.366 36 I HN -0.157 nan 8.210 nan 0.000 0.466 37 P HA 0.202 nan 4.420 nan 0.000 0.268 37 P C 0.064 177.209 177.300 -0.259 0.000 1.208 37 P CA 0.179 62.998 63.100 -0.468 0.000 0.777 37 P CB 0.378 31.446 31.700 -1.054 0.000 0.875 38 T N -1.267 113.190 114.554 -0.162 0.000 2.930 38 T HA 0.476 4.823 4.350 -0.006 0.000 0.290 38 T C -2.178 172.510 174.700 -0.021 0.000 1.052 38 T CA -2.308 59.746 62.100 -0.076 0.000 1.017 38 T CB 1.230 70.071 68.868 -0.045 0.000 1.137 38 T HN 0.037 nan 8.240 nan 0.000 0.511 39 P HA -0.051 nan 4.420 nan 0.000 0.216 39 P C 1.635 178.974 177.300 0.065 0.000 1.150 39 P CA 0.349 63.464 63.100 0.025 0.000 0.837 39 P CB -0.011 31.698 31.700 0.016 0.000 0.786 40 L N -1.299 119.971 121.223 0.079 0.000 2.017 40 L HA -0.145 4.192 4.340 -0.006 0.000 0.208 40 L C 2.282 179.293 176.870 0.235 0.000 1.073 40 L CA 1.955 56.882 54.840 0.145 0.000 0.745 40 L CB -1.128 41.021 42.059 0.149 0.000 0.894 40 L HN -0.116 nan 8.230 nan 0.000 0.432 41 M N -0.799 118.946 119.600 0.243 0.000 2.108 41 M HA -0.164 4.312 4.480 -0.006 0.000 0.261 41 M C 2.194 178.679 176.300 0.307 0.000 1.066 41 M CA 1.859 57.337 55.300 0.296 0.000 1.107 41 M CB -1.247 31.479 32.600 0.208 0.000 1.356 41 M HN 0.468 nan 8.290 nan 0.000 0.406 42 G N -0.030 108.900 108.800 0.217 0.000 2.469 42 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.219 42 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.219 42 G C 1.361 176.359 174.900 0.163 0.000 1.150 42 G CA 1.315 46.537 45.100 0.202 0.000 0.763 42 G HN 0.591 nan 8.290 nan 0.000 0.561 43 E N -0.662 119.606 120.200 0.115 0.000 2.047 43 E HA -0.203 4.143 4.350 -0.006 0.000 0.191 43 E C 2.113 178.732 176.600 0.032 0.000 0.987 43 E CA 0.953 57.392 56.400 0.066 0.000 0.799 43 E CB -0.382 29.352 29.700 0.057 0.000 0.752 43 E HN 0.503 nan 8.360 nan 0.000 0.449 44 Y N 0.176 120.355 120.300 -0.201 0.000 2.114 44 Y HA -0.323 4.224 4.550 -0.005 0.000 0.282 44 Y C 1.782 177.511 175.900 -0.286 0.000 1.165 44 Y CA 2.151 59.993 58.100 -0.431 0.000 1.148 44 Y CB -0.564 37.313 38.460 -0.972 0.000 0.972 44 Y HN 0.141 nan 8.280 nan 0.000 0.504 45 Y N 0.180 120.423 120.300 -0.095 0.000 2.242 45 Y HA -0.143 4.404 4.550 -0.006 0.000 0.291 45 Y C 2.855 178.662 175.900 -0.155 0.000 1.137 45 Y CA 1.784 59.776 58.100 -0.180 0.000 1.181 45 Y CB -0.722 37.751 38.460 0.022 0.000 0.989 45 Y HN 0.092 nan 8.280 nan 0.000 0.527 46 R N 0.428 120.967 120.500 0.064 0.000 2.096 46 R HA -0.203 4.134 4.340 -0.006 0.000 0.235 46 R C 2.014 178.303 176.300 -0.018 0.000 1.127 46 R CA 1.659 57.769 56.100 0.017 0.000 0.968 46 R CB -0.185 30.131 30.300 0.026 0.000 0.861 46 R HN 0.426 nan 8.270 nan 0.000 0.440 47 Q N -0.303 119.467 119.800 -0.050 0.000 2.181 47 Q HA -0.157 4.180 4.340 -0.006 0.000 0.205 47 Q C 1.379 177.352 176.000 -0.046 0.000 0.980 47 Q CA 1.462 57.236 55.803 -0.050 0.000 0.862 47 Q CB 0.087 28.785 28.738 -0.068 0.000 0.905 47 Q HN 0.295 nan 8.270 nan 0.000 0.429 48 R N -0.611 119.833 120.500 -0.094 0.000 2.388 48 R HA 0.222 4.558 4.340 -0.006 0.000 0.247 48 R C 1.290 177.569 176.300 -0.035 0.000 0.931 48 R CA 0.217 56.286 56.100 -0.052 0.000 1.082 48 R CB 0.436 30.605 30.300 -0.218 0.000 1.135 48 R HN 0.077 nan 8.270 nan 0.000 0.525 49 A N 0.792 123.600 122.820 -0.020 0.000 2.206 49 A HA -0.077 4.240 4.320 -0.006 0.000 0.211 49 A C 1.936 179.526 177.584 0.011 0.000 1.158 49 A CA 1.012 53.037 52.037 -0.019 0.000 0.761 49 A CB -0.169 18.823 19.000 -0.013 0.000 0.801 49 A HN 0.331 nan 8.150 nan 0.000 0.473 50 S N -0.058 115.669 115.700 0.045 0.000 2.555 50 S HA 0.365 4.831 4.470 -0.006 0.000 0.230 50 S C 1.051 175.722 174.600 0.119 0.000 0.978 50 S CA 0.338 58.583 58.200 0.076 0.000 0.934 50 S CB -0.717 62.531 63.200 0.079 0.000 0.766 50 S HN 0.891 nan 8.310 nan 0.000 0.533 51 A N 1.257 124.146 122.820 0.115 0.000 2.561 51 A HA 0.518 4.834 4.320 -0.006 0.000 0.234 51 A C 1.669 179.293 177.584 0.067 0.000 1.055 51 A CA 0.155 52.274 52.037 0.137 0.000 0.756 51 A CB -0.573 18.362 19.000 -0.108 0.000 0.986 51 A HN 0.467 nan 8.150 nan 0.000 0.505 52 G N 0.570 109.468 108.800 0.163 0.000 2.505 52 G HA2 0.061 4.018 3.960 -0.006 0.000 0.220 52 G HA3 0.061 4.018 3.960 -0.006 0.000 0.220 52 G C 0.382 175.106 174.900 -0.294 0.000 1.145 52 G CA 1.791 46.950 45.100 0.097 0.000 0.761 52 G HN 1.297 nan 8.290 nan 0.000 0.571 53 L N -0.780 120.081 121.223 -0.604 0.000 2.549 53 L HA 0.557 4.893 4.340 -0.006 0.000 0.259 53 L C -1.035 175.536 176.870 -0.498 0.000 0.934 53 L CA -0.717 53.691 54.840 -0.719 0.000 0.865 53 L CB 2.185 43.413 42.059 -1.385 0.000 1.352 53 L HN -0.084 nan 8.230 nan 0.000 0.410 54 I N 4.386 124.767 120.570 -0.316 0.000 2.353 54 I HA 0.556 4.723 4.170 -0.006 0.000 0.293 54 I C 0.116 176.125 176.117 -0.179 0.000 0.992 54 I CA -0.449 60.709 61.300 -0.237 0.000 1.268 54 I CB 1.207 39.113 38.000 -0.158 0.000 1.387 54 I HN 0.479 nan 8.210 nan 0.000 0.478 55 I N 4.492 124.990 120.570 -0.120 0.000 2.339 55 I HA 0.410 4.577 4.170 -0.006 0.000 0.290 55 I C 0.809 176.925 176.117 -0.002 0.000 0.994 55 I CA -0.714 60.551 61.300 -0.058 0.000 1.191 55 I CB 1.268 39.270 38.000 0.004 0.000 1.343 55 I HN 0.946 nan 8.210 nan 0.000 0.458 56 S N 4.335 120.000 115.700 -0.058 0.000 2.589 56 S HA 0.217 4.684 4.470 -0.006 0.000 0.265 56 S C 0.344 175.014 174.600 0.117 0.000 1.342 56 S CA -0.583 57.648 58.200 0.052 0.000 1.005 56 S CB 0.296 63.417 63.200 -0.132 0.000 0.909 56 S HN 0.897 nan 8.310 nan 0.000 0.555 57 E N 0.880 121.260 120.200 0.300 0.000 2.492 57 E HA 0.194 4.541 4.350 -0.006 0.000 0.266 57 E C 0.278 176.870 176.600 -0.014 0.000 1.047 57 E CA -0.175 56.319 56.400 0.158 0.000 0.968 57 E CB 0.102 29.954 29.700 0.253 0.000 0.960 57 E HN 0.853 nan 8.360 nan 0.000 0.452 58 A N 3.231 125.924 122.820 -0.211 0.000 2.567 58 A HA 0.145 4.462 4.320 -0.006 0.000 0.240 58 A C -0.141 177.243 177.584 -0.333 0.000 1.053 58 A CA 0.340 52.039 52.037 -0.563 0.000 0.755 58 A CB 0.033 18.252 19.000 -1.302 0.000 0.978 58 A HN 0.592 nan 8.150 nan 0.000 0.507 59 T N 3.462 117.916 114.554 -0.168 0.000 2.881 59 T HA 0.393 4.739 4.350 -0.006 0.000 0.291 59 T C -0.430 174.465 174.700 0.325 0.000 0.990 59 T CA -0.338 61.858 62.100 0.159 0.000 0.976 59 T CB 1.266 70.177 68.868 0.072 0.000 0.970 59 T HN 0.701 nan 8.240 nan 0.000 0.438 60 Q N 1.582 121.627 119.800 0.408 0.000 2.311 60 Q HA 0.156 4.493 4.340 -0.006 0.000 0.272 60 Q C 1.692 177.787 176.000 0.158 0.000 1.012 60 Q CA -0.085 55.868 55.803 0.250 0.000 0.891 60 Q CB 0.478 29.335 28.738 0.199 0.000 1.201 60 Q HN 0.746 nan 8.270 nan 0.000 0.391 61 I N -1.710 118.845 120.570 -0.026 0.000 3.111 61 I HA 0.167 4.334 4.170 -0.006 0.000 0.272 61 I C 0.467 176.541 176.117 -0.072 0.000 1.268 61 I CA 0.677 61.928 61.300 -0.082 0.000 1.467 61 I CB -1.216 36.562 38.000 -0.370 0.000 1.087 61 I HN 0.617 nan 8.210 nan 0.000 0.467 62 S N -1.734 113.843 115.700 -0.206 0.000 2.611 62 S HA 0.804 5.271 4.470 -0.006 0.000 0.268 62 S C 0.780 175.040 174.600 -0.566 0.000 1.156 62 S CA -0.147 57.738 58.200 -0.526 0.000 0.817 62 S CB 0.985 64.003 63.200 -0.304 0.000 1.122 62 S HN 1.049 nan 8.310 nan 0.000 0.466 63 A N 0.749 123.176 122.820 -0.654 0.000 1.908 63 A HA -0.118 4.198 4.320 -0.006 0.000 0.218 63 A C 2.090 179.548 177.584 -0.211 0.000 1.181 63 A CA 1.971 53.834 52.037 -0.291 0.000 0.627 63 A CB -1.149 17.745 19.000 -0.177 0.000 0.818 63 A HN 0.908 nan 8.150 nan 0.000 0.445 64 Q N -0.532 119.139 119.800 -0.215 0.000 2.226 64 Q HA -0.083 4.253 4.340 -0.006 0.000 0.204 64 Q C 1.962 177.730 176.000 -0.386 0.000 0.975 64 Q CA 1.255 56.952 55.803 -0.175 0.000 0.866 64 Q CB -0.296 28.412 28.738 -0.050 0.000 0.915 64 Q HN 0.604 nan 8.270 nan 0.000 0.440 65 A N 1.004 123.449 122.820 -0.625 0.000 2.119 65 A HA -0.060 4.257 4.320 -0.006 0.000 0.217 65 A C 1.037 178.262 177.584 -0.599 0.000 1.153 65 A CA 0.237 51.636 52.037 -1.065 0.000 0.692 65 A CB -0.264 18.273 19.000 -0.771 0.000 0.799 65 A HN 0.265 nan 8.150 nan 0.000 0.458 66 K N 0.299 120.514 120.400 -0.308 0.000 2.447 66 K HA 0.204 4.521 4.320 -0.006 0.000 0.281 66 K C 1.013 177.543 176.600 -0.117 0.000 1.031 66 K CA 0.515 56.723 56.287 -0.131 0.000 1.019 66 K CB 0.367 32.853 32.500 -0.023 0.000 0.918 66 K HN 0.154 nan 8.250 nan 0.000 0.476 67 G N 3.525 112.307 108.800 -0.030 0.000 2.781 67 G HA2 0.065 4.021 3.960 -0.006 0.000 0.208 67 G HA3 0.065 4.021 3.960 -0.006 0.000 0.208 67 G C -0.721 174.043 174.900 -0.226 0.000 1.099 67 G CA 0.119 45.163 45.100 -0.092 0.000 0.776 67 G HN 0.549 nan 8.290 nan 0.000 0.532 68 Y N 0.132 120.481 120.300 0.082 0.000 2.406 68 Y HA 0.654 5.201 4.550 -0.004 0.000 0.340 68 Y C 0.222 176.162 175.900 0.067 0.000 0.975 68 Y CA -1.675 56.473 58.100 0.081 0.000 1.056 68 Y CB 1.835 40.359 38.460 0.106 0.000 1.210 68 Y HN 0.119 nan 8.280 nan 0.000 0.448 69 A N 1.551 124.473 122.820 0.170 0.000 2.492 69 A HA 0.474 4.790 4.320 -0.006 0.000 0.254 69 A C 1.278 178.939 177.584 0.128 0.000 1.091 69 A CA 0.918 53.025 52.037 0.117 0.000 0.768 69 A CB -0.822 18.219 19.000 0.069 0.000 1.028 69 A HN 1.644 nan 8.150 nan 0.000 0.498 70 G N 0.911 109.771 108.800 0.100 0.000 2.194 70 G HA2 0.157 4.114 3.960 -0.006 0.000 0.236 70 G HA3 0.157 4.114 3.960 -0.006 0.000 0.236 70 G C 0.560 175.513 174.900 0.087 0.000 0.987 70 G CA 0.249 45.391 45.100 0.071 0.000 0.635 70 G HN 2.131 nan 8.290 nan 0.000 0.520 71 A N 1.778 124.688 122.820 0.149 0.000 2.388 71 A HA 0.730 5.047 4.320 -0.006 0.000 0.257 71 A C -1.354 176.337 177.584 0.178 0.000 1.095 71 A CA -0.632 51.509 52.037 0.173 0.000 0.791 71 A CB 0.740 19.898 19.000 0.263 0.000 1.029 71 A HN 0.266 nan 8.150 nan 0.000 0.489 72 P HA 0.463 nan 4.420 nan 0.000 0.278 72 P C 0.076 177.559 177.300 0.305 0.000 1.258 72 P CA -0.047 63.182 63.100 0.215 0.000 0.811 72 P CB 1.557 33.411 31.700 0.257 0.000 1.063 73 G N -0.108 108.854 108.800 0.271 0.000 2.644 73 G HA2 0.539 4.496 3.960 -0.006 0.000 0.307 73 G HA3 0.539 4.496 3.960 -0.006 0.000 0.307 73 G C -1.320 173.771 174.900 0.319 0.000 1.250 73 G CA -0.537 44.729 45.100 0.277 0.000 0.996 73 G HN 0.481 nan 8.290 nan 0.000 0.489 74 L N -0.053 121.302 121.223 0.220 0.000 3.165 74 L HA 0.387 4.723 4.340 -0.006 0.000 0.327 74 L C 0.678 177.619 176.870 0.117 0.000 1.294 74 L CA -0.564 54.382 54.840 0.177 0.000 0.838 74 L CB -0.574 41.525 42.059 0.067 0.000 1.274 74 L HN 0.816 nan 8.230 nan 0.000 0.590 75 H N -3.088 116.041 119.070 0.098 0.000 3.017 75 H HA 0.508 5.063 4.556 -0.002 0.000 0.255 75 H C 0.795 176.158 175.328 0.057 0.000 0.990 75 H CA 0.383 56.464 56.048 0.055 0.000 1.205 75 H CB 0.034 29.811 29.762 0.025 0.000 1.460 75 H HN 0.253 nan 8.280 nan 0.000 0.478 76 S N 0.385 115.935 115.700 -0.249 0.000 2.651 76 S HA 0.306 4.773 4.470 -0.006 0.000 0.291 76 S C -1.738 172.845 174.600 -0.028 0.000 1.141 76 S CA -1.455 56.690 58.200 -0.091 0.000 1.027 76 S CB 2.275 65.386 63.200 -0.148 0.000 1.043 76 S HN -0.078 nan 8.310 nan 0.000 0.530 77 P HA -0.072 nan 4.420 nan 0.000 0.215 77 P C 0.897 178.201 177.300 0.006 0.000 1.153 77 P CA 1.291 64.397 63.100 0.011 0.000 0.853 77 P CB 0.004 31.711 31.700 0.011 0.000 0.788 78 E N -0.668 119.525 120.200 -0.012 0.000 2.150 78 E HA -0.157 4.190 4.350 -0.006 0.000 0.193 78 E C 2.180 178.764 176.600 -0.027 0.000 0.985 78 E CA 1.030 57.418 56.400 -0.020 0.000 0.814 78 E CB -0.619 29.064 29.700 -0.029 0.000 0.752 78 E HN 0.380 nan 8.360 nan 0.000 0.466 79 Q N -0.121 119.662 119.800 -0.028 0.000 2.046 79 Q HA -0.106 4.230 4.340 -0.006 0.000 0.200 79 Q C 2.318 178.417 176.000 0.165 0.000 0.975 79 Q CA 1.488 57.297 55.803 0.011 0.000 0.836 79 Q CB -0.108 28.637 28.738 0.011 0.000 0.896 79 Q HN 0.231 nan 8.270 nan 0.000 0.428 80 I N 0.726 121.391 120.570 0.157 0.000 2.163 80 I HA -0.278 3.889 4.170 -0.006 0.000 0.243 80 I C 2.513 178.712 176.117 0.137 0.000 1.085 80 I CA 1.283 62.694 61.300 0.186 0.000 1.347 80 I CB -1.609 36.452 38.000 0.102 0.000 1.044 80 I HN 0.440 nan 8.210 nan 0.000 0.408 81 A N -0.057 122.801 122.820 0.064 0.000 1.933 81 A HA -0.077 4.240 4.320 -0.006 0.000 0.218 81 A C 2.514 180.111 177.584 0.023 0.000 1.175 81 A CA 1.936 53.994 52.037 0.034 0.000 0.628 81 A CB -0.893 18.113 19.000 0.011 0.000 0.814 81 A HN 0.625 nan 8.150 nan 0.000 0.444 82 A N -1.646 121.169 122.820 -0.008 0.000 1.929 82 A HA -0.090 4.227 4.320 -0.006 0.000 0.216 82 A C 1.988 179.544 177.584 -0.048 0.000 1.176 82 A CA 1.087 53.079 52.037 -0.076 0.000 0.628 82 A CB -0.846 18.046 19.000 -0.180 0.000 0.816 82 A HN 0.741 nan 8.150 nan 0.000 0.444 83 W N 0.243 121.545 121.300 0.004 0.000 2.374 83 W HA -0.089 4.567 4.660 -0.008 0.000 0.288 83 W C 2.292 178.710 176.519 -0.169 0.000 1.218 83 W CA 1.294 58.621 57.345 -0.029 0.000 1.245 83 W CB 0.067 29.582 29.460 0.091 0.000 1.126 83 W HN 0.226 nan 8.180 nan 0.000 0.545 84 K N 0.468 120.934 120.400 0.111 0.000 2.097 84 K HA -0.184 4.132 4.320 -0.006 0.000 0.206 84 K C 1.793 178.380 176.600 -0.022 0.000 1.049 84 K CA 1.418 57.703 56.287 -0.003 0.000 0.933 84 K CB -0.171 32.336 32.500 0.011 0.000 0.717 84 K HN 0.142 nan 8.250 nan 0.000 0.442 85 K N 0.211 120.612 120.400 0.001 0.000 2.057 85 K HA -0.080 4.237 4.320 -0.006 0.000 0.206 85 K C 2.107 178.700 176.600 -0.012 0.000 1.050 85 K CA 1.214 57.497 56.287 -0.006 0.000 0.935 85 K CB -0.102 32.395 32.500 -0.004 0.000 0.715 85 K HN -0.028 nan 8.250 nan 0.000 0.439 86 I N 1.487 122.064 120.570 0.011 0.000 2.179 86 I HA -0.229 3.938 4.170 -0.006 0.000 0.242 86 I C 2.861 178.920 176.117 -0.097 0.000 1.088 86 I CA 2.115 63.437 61.300 0.037 0.000 1.357 86 I CB -1.547 36.561 38.000 0.180 0.000 1.051 86 I HN 0.530 nan 8.210 nan 0.000 0.409 87 T N -0.480 113.928 114.554 -0.243 0.000 2.821 87 T HA -0.089 4.257 4.350 -0.006 0.000 0.267 87 T C 2.055 176.510 174.700 -0.408 0.000 1.046 87 T CA 1.230 63.042 62.100 -0.480 0.000 1.139 87 T CB -0.668 67.824 68.868 -0.627 0.000 0.871 87 T HN 0.491 nan 8.240 nan 0.000 0.454 88 A N 1.766 124.495 122.820 -0.152 0.000 1.933 88 A HA 0.243 4.560 4.320 -0.006 0.000 0.218 88 A C 2.701 180.260 177.584 -0.042 0.000 1.175 88 A CA 1.650 53.669 52.037 -0.031 0.000 0.628 88 A CB -1.588 17.414 19.000 0.003 0.000 0.814 88 A HN 0.624 nan 8.150 nan 0.000 0.444 89 G N -0.590 108.173 108.800 -0.060 0.000 2.402 89 G HA2 -0.088 3.869 3.960 -0.006 0.000 0.216 89 G HA3 -0.088 3.869 3.960 -0.006 0.000 0.216 89 G C 1.505 176.374 174.900 -0.053 0.000 1.162 89 G CA 1.166 46.248 45.100 -0.031 0.000 0.777 89 G HN 0.304 nan 8.290 nan 0.000 0.539 90 V N 0.610 120.442 119.914 -0.137 0.000 2.295 90 V HA -0.232 3.885 4.120 -0.006 0.000 0.246 90 V C 2.437 178.471 176.094 -0.100 0.000 1.049 90 V CA 2.307 64.512 62.300 -0.158 0.000 1.024 90 V CB -0.868 30.791 31.823 -0.275 0.000 0.648 90 V HN 0.561 nan 8.190 nan 0.000 0.447 91 H N -0.102 118.949 119.070 -0.031 0.000 2.389 91 H HA -0.036 4.517 4.556 -0.006 0.000 0.299 91 H C 2.293 177.613 175.328 -0.014 0.000 1.081 91 H CA 1.003 57.036 56.048 -0.026 0.000 1.345 91 H CB -0.172 29.571 29.762 -0.032 0.000 1.393 91 H HN 0.463 nan 8.280 nan 0.000 0.520 92 A N 1.040 123.914 122.820 0.089 0.000 1.978 92 A HA -0.177 4.139 4.320 -0.006 0.000 0.220 92 A C 1.773 179.379 177.584 0.038 0.000 1.170 92 A CA 1.568 53.635 52.037 0.050 0.000 0.636 92 A CB -0.024 18.993 19.000 0.029 0.000 0.810 92 A HN 0.301 nan 8.150 nan 0.000 0.448 93 E N -0.946 119.273 120.200 0.033 0.000 2.463 93 E HA 0.083 4.430 4.350 -0.006 0.000 0.193 93 E C -0.230 176.390 176.600 0.034 0.000 1.041 93 E CA 0.452 56.868 56.400 0.026 0.000 0.879 93 E CB -0.009 29.699 29.700 0.014 0.000 0.997 93 E HN 0.518 nan 8.360 nan 0.000 0.478 94 D N -0.184 120.248 120.400 0.053 0.000 2.907 94 D HA -0.124 4.512 4.640 -0.006 0.000 0.226 94 D C 0.357 176.692 176.300 0.058 0.000 1.141 94 D CA 1.092 55.125 54.000 0.055 0.000 0.779 94 D CB -1.072 39.749 40.800 0.035 0.000 1.095 94 D HN 0.325 nan 8.370 nan 0.000 0.430 95 G N -0.387 108.454 108.800 0.067 0.000 2.535 95 G HA2 0.757 4.714 3.960 -0.006 0.000 0.303 95 G HA3 0.757 4.714 3.960 -0.006 0.000 0.303 95 G C -0.299 174.660 174.900 0.099 0.000 1.237 95 G CA -0.740 44.385 45.100 0.041 0.000 0.986 95 G HN 0.186 nan 8.290 nan 0.000 0.494 96 R N -1.736 118.776 120.500 0.020 0.000 2.686 96 R HA 0.632 4.968 4.340 -0.006 0.000 0.283 96 R C -1.380 174.893 176.300 -0.046 0.000 0.978 96 R CA -0.628 55.498 56.100 0.043 0.000 0.897 96 R CB 2.608 32.894 30.300 -0.022 0.000 1.192 96 R HN 0.437 nan 8.270 nan 0.000 0.457 97 I N 1.258 121.836 120.570 0.013 0.000 2.571 97 I HA 0.779 4.945 4.170 -0.006 0.000 0.289 97 I C -1.177 175.026 176.117 0.144 0.000 1.115 97 I CA -0.559 60.740 61.300 -0.001 0.000 1.045 97 I CB 1.452 39.403 38.000 -0.082 0.000 1.238 97 I HN 0.890 nan 8.210 nan 0.000 0.424 98 A N 5.665 128.501 122.820 0.027 0.000 2.306 98 A HA 0.808 5.125 4.320 -0.006 0.000 0.314 98 A C -0.401 177.020 177.584 -0.272 0.000 1.164 98 A CA -0.481 51.537 52.037 -0.031 0.000 0.822 98 A CB 1.495 20.490 19.000 -0.008 0.000 1.130 98 A HN 1.561 nan 8.150 nan 0.000 0.496 99 V N 2.850 122.360 119.914 -0.675 0.000 2.407 99 V HA 0.302 4.419 4.120 -0.006 0.000 0.278 99 V C 0.206 175.998 176.094 -0.502 0.000 1.037 99 V CA -0.391 61.282 62.300 -1.045 0.000 0.900 99 V CB 1.237 31.867 31.823 -1.988 0.000 0.983 99 V HN 0.965 nan 8.190 nan 0.000 0.459 100 Q N 6.049 125.639 119.800 -0.351 0.000 2.314 100 Q HA 0.454 4.791 4.340 -0.006 0.000 0.257 100 Q C -1.353 174.553 176.000 -0.157 0.000 0.975 100 Q CA -0.364 55.319 55.803 -0.199 0.000 0.933 100 Q CB 0.971 29.598 28.738 -0.185 0.000 1.195 100 Q HN 0.776 nan 8.270 nan 0.000 0.426 101 L N 5.750 126.961 121.223 -0.020 0.000 2.307 101 L HA 0.516 4.852 4.340 -0.006 0.000 0.284 101 L C -0.840 176.251 176.870 0.368 0.000 1.023 101 L CA -1.027 53.883 54.840 0.118 0.000 0.810 101 L CB 0.828 42.966 42.059 0.133 0.000 1.231 101 L HN 0.638 nan 8.230 nan 0.000 0.423 102 Y N 1.128 121.500 120.300 0.121 0.000 2.615 102 Y HA 0.545 5.094 4.550 -0.002 0.000 0.341 102 Y C -1.401 174.514 175.900 0.025 0.000 1.089 102 Y CA -1.742 56.463 58.100 0.175 0.000 1.049 102 Y CB 1.068 39.591 38.460 0.104 0.000 1.296 102 Y HN 0.498 nan 8.280 nan 0.000 0.470 103 H N 2.001 121.052 119.070 -0.032 0.000 2.539 103 H HA 0.310 4.860 4.556 -0.010 0.000 0.332 103 H C 0.421 175.608 175.328 -0.236 0.000 1.031 103 H CA 0.340 56.244 56.048 -0.240 0.000 1.206 103 H CB 2.227 31.925 29.762 -0.106 0.000 1.446 103 H HN 0.943 nan 8.280 nan 0.000 0.496 104 T N 1.319 115.648 114.554 -0.375 0.000 2.995 104 T HA 0.117 4.463 4.350 -0.006 0.000 0.269 104 T C 1.419 176.285 174.700 0.278 0.000 1.091 104 T CA 0.677 62.756 62.100 -0.034 0.000 1.128 104 T CB -0.066 68.731 68.868 -0.119 0.000 0.891 104 T HN 0.833 nan 8.240 nan 0.000 0.492 105 G N 3.245 112.288 108.800 0.405 0.000 2.611 105 G HA2 -0.460 3.496 3.960 -0.006 0.000 0.301 105 G HA3 -0.460 3.496 3.960 -0.006 0.000 0.301 105 G C 0.880 175.874 174.900 0.157 0.000 1.233 105 G CA 0.847 46.127 45.100 0.301 0.000 0.993 105 G HN 0.855 nan 8.290 nan 0.000 0.553 106 R N -0.157 120.405 120.500 0.103 0.000 2.316 106 R HA 0.221 4.557 4.340 -0.006 0.000 0.202 106 R C 1.185 177.507 176.300 0.037 0.000 1.029 106 R CA 1.156 57.284 56.100 0.047 0.000 1.018 106 R CB -0.262 30.046 30.300 0.014 0.000 0.888 106 R HN 0.455 nan 8.270 nan 0.000 0.471 107 I N 1.481 122.097 120.570 0.076 0.000 2.227 107 I HA 0.226 4.393 4.170 -0.006 0.000 0.297 107 I C 0.168 176.272 176.117 -0.021 0.000 1.173 107 I CA -0.204 61.129 61.300 0.055 0.000 1.356 107 I CB -0.434 37.655 38.000 0.148 0.000 1.485 107 I HN 0.403 nan 8.210 nan 0.000 0.604 108 S N 2.681 118.350 115.700 -0.051 0.000 2.655 108 S HA 0.629 5.096 4.470 -0.006 0.000 0.266 108 S C -1.648 172.958 174.600 0.010 0.000 1.149 108 S CA -0.543 57.615 58.200 -0.070 0.000 0.818 108 S CB 1.566 64.735 63.200 -0.052 0.000 1.130 108 S HN 0.817 nan 8.310 nan 0.000 0.476 109 H N 0.122 119.138 119.070 -0.090 0.000 2.865 109 H HA 0.483 5.039 4.556 -0.001 0.000 0.362 109 H C 1.058 176.358 175.328 -0.047 0.000 1.114 109 H CA 0.199 56.209 56.048 -0.064 0.000 1.208 109 H CB 1.863 31.585 29.762 -0.065 0.000 1.727 109 H HN 0.543 nan 8.280 nan 0.000 0.534 110 S N 1.940 117.348 115.700 -0.487 0.000 2.407 110 S HA -0.263 4.204 4.470 -0.006 0.000 0.235 110 S C 1.897 176.401 174.600 -0.161 0.000 1.036 110 S CA 1.602 59.625 58.200 -0.295 0.000 1.013 110 S CB -0.623 62.395 63.200 -0.303 0.000 0.820 110 S HN 0.640 nan 8.310 nan 0.000 0.476 111 S N 1.591 117.242 115.700 -0.082 0.000 2.481 111 S HA -0.002 4.465 4.470 -0.006 0.000 0.231 111 S C 1.591 176.235 174.600 0.073 0.000 0.996 111 S CA 0.573 58.826 58.200 0.089 0.000 0.942 111 S CB -0.912 62.440 63.200 0.253 0.000 0.768 111 S HN 1.142 nan 8.310 nan 0.000 0.520 112 I N -2.986 117.622 120.570 0.063 0.000 3.974 112 I HA 0.454 4.620 4.170 -0.006 0.000 0.334 112 I C 0.090 176.208 176.117 0.001 0.000 1.437 112 I CA -0.809 60.512 61.300 0.036 0.000 1.113 112 I CB -1.164 36.864 38.000 0.046 0.000 1.063 112 I HN 0.174 nan 8.210 nan 0.000 0.400 113 Q N 1.869 121.657 119.800 -0.020 0.000 2.227 113 Q HA 0.508 4.844 4.340 -0.006 0.000 0.245 113 Q C -2.655 173.327 176.000 -0.029 0.000 0.926 113 Q CA -2.022 53.759 55.803 -0.037 0.000 0.895 113 Q CB 1.278 29.985 28.738 -0.051 0.000 1.230 113 Q HN 0.231 nan 8.270 nan 0.000 0.450 114 P HA 0.008 nan 4.420 nan 0.000 0.264 114 P C 0.524 177.811 177.300 -0.022 0.000 1.193 114 P CA 0.772 63.857 63.100 -0.025 0.000 0.763 114 P CB 0.236 31.916 31.700 -0.033 0.000 0.810 115 G N 2.959 111.750 108.800 -0.015 0.000 2.175 115 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.265 115 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.265 115 G C 0.865 175.752 174.900 -0.021 0.000 0.979 115 G CA 0.587 45.678 45.100 -0.015 0.000 0.663 115 G HN 1.070 nan 8.290 nan 0.000 0.533 116 G N -1.650 107.135 108.800 -0.025 0.000 2.225 116 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.267 116 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.267 116 G C 0.356 175.222 174.900 -0.055 0.000 1.024 116 G CA 1.340 46.417 45.100 -0.038 0.000 0.784 116 G HN 1.014 nan 8.290 nan 0.000 0.507 117 Q N -0.552 119.217 119.800 -0.050 0.000 2.169 117 Q HA 0.740 5.076 4.340 -0.006 0.000 0.234 117 Q C 0.772 176.732 176.000 -0.066 0.000 0.980 117 Q CA -0.036 55.736 55.803 -0.052 0.000 0.941 117 Q CB 0.906 29.623 28.738 -0.035 0.000 1.199 117 Q HN 0.832 nan 8.270 nan 0.000 0.496 118 A N 2.270 125.055 122.820 -0.059 0.000 2.483 118 A HA 0.362 4.679 4.320 -0.006 0.000 0.238 118 A C -1.941 175.619 177.584 -0.041 0.000 1.070 118 A CA -0.694 51.306 52.037 -0.061 0.000 0.770 118 A CB -0.728 18.244 19.000 -0.047 0.000 1.008 118 A HN 0.387 nan 8.150 nan 0.000 0.497 119 P HA 0.362 nan 4.420 nan 0.000 0.275 119 P C -0.239 177.072 177.300 0.019 0.000 1.266 119 P CA -0.153 62.944 63.100 -0.005 0.000 0.793 119 P CB 0.598 32.294 31.700 -0.007 0.000 1.074 120 V N -3.138 116.815 119.914 0.065 0.000 2.881 120 V HA 0.892 5.008 4.120 -0.006 0.000 0.316 120 V C -0.126 176.007 176.094 0.065 0.000 1.070 120 V CA -0.507 61.828 62.300 0.057 0.000 0.976 120 V CB 1.248 33.110 31.823 0.064 0.000 1.038 120 V HN 0.761 nan 8.190 nan 0.000 0.446 121 S N 0.826 116.541 115.700 0.025 0.000 2.727 121 S HA 0.750 5.216 4.470 -0.006 0.000 0.278 121 S C 0.990 175.524 174.600 -0.110 0.000 1.186 121 S CA 0.160 58.358 58.200 -0.003 0.000 0.836 121 S CB 1.185 64.361 63.200 -0.040 0.000 1.186 121 S HN 1.738 nan 8.310 nan 0.000 0.499 122 A N 0.901 123.484 122.820 -0.395 0.000 1.902 122 A HA 0.298 4.615 4.320 -0.006 0.000 0.217 122 A C 0.861 178.217 177.584 -0.380 0.000 1.181 122 A CA 1.574 53.107 52.037 -0.839 0.000 0.623 122 A CB -0.630 17.614 19.000 -1.259 0.000 0.818 122 A HN 0.712 nan 8.150 nan 0.000 0.443 123 S N -3.269 112.283 115.700 -0.246 0.000 2.618 123 S HA 0.615 5.082 4.470 -0.006 0.000 0.277 123 S C -0.420 174.121 174.600 -0.097 0.000 1.138 123 S CA -0.108 58.003 58.200 -0.147 0.000 0.844 123 S CB 1.871 64.988 63.200 -0.138 0.000 1.127 123 S HN 0.808 nan 8.310 nan 0.000 0.474 124 A N 1.960 124.739 122.820 -0.069 0.000 3.056 124 A HA 0.611 4.927 4.320 -0.006 0.000 0.274 124 A C -0.670 176.886 177.584 -0.046 0.000 1.661 124 A CA -0.098 51.909 52.037 -0.050 0.000 1.363 124 A CB -0.997 17.980 19.000 -0.038 0.000 1.139 124 A HN 0.588 nan 8.150 nan 0.000 0.598 125 L N 0.967 122.161 121.223 -0.050 0.000 2.409 125 L HA 0.335 4.671 4.340 -0.006 0.000 0.272 125 L C 0.022 176.871 176.870 -0.036 0.000 0.980 125 L CA -0.728 54.086 54.840 -0.043 0.000 0.826 125 L CB 2.062 44.089 42.059 -0.053 0.000 1.268 125 L HN 0.596 nan 8.230 nan 0.000 0.407 126 N N 0.985 119.668 118.700 -0.027 0.000 2.492 126 N HA 0.163 4.900 4.740 -0.006 0.000 0.260 126 N C 0.991 176.489 175.510 -0.019 0.000 1.215 126 N CA 0.525 53.563 53.050 -0.019 0.000 0.923 126 N CB 1.531 40.010 38.487 -0.012 0.000 1.092 126 N HN 0.778 nan 8.380 nan 0.000 0.448 127 A N 3.094 125.906 122.820 -0.015 0.000 2.121 127 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 127 A C 0.501 178.080 177.584 -0.008 0.000 1.154 127 A CA 0.595 52.624 52.037 -0.014 0.000 0.679 127 A CB -0.367 18.627 19.000 -0.011 0.000 0.795 127 A HN 0.915 nan 8.150 nan 0.000 0.458 128 N N -0.723 117.975 118.700 -0.004 0.000 2.727 128 N HA -0.130 4.607 4.740 -0.006 0.000 0.249 128 N C 0.048 175.562 175.510 0.005 0.000 1.048 128 N CA 1.505 54.555 53.050 0.000 0.000 0.714 128 N CB -1.644 36.841 38.487 -0.003 0.000 0.959 128 N HN 0.643 nan 8.380 nan 0.000 0.544 129 T N -1.516 113.043 114.554 0.008 0.000 2.618 129 T HA 0.682 5.028 4.350 -0.006 0.000 0.286 129 T C -0.765 173.941 174.700 0.009 0.000 1.027 129 T CA -0.586 61.523 62.100 0.014 0.000 1.063 129 T CB 1.322 70.204 68.868 0.023 0.000 1.440 129 T HN 0.133 nan 8.240 nan 0.000 0.505 130 R N 0.559 121.066 120.500 0.012 0.000 2.778 130 R HA 0.692 5.029 4.340 -0.006 0.000 0.277 130 R C -0.325 175.959 176.300 -0.026 0.000 0.977 130 R CA -0.547 55.547 56.100 -0.010 0.000 0.950 130 R CB 1.871 32.166 30.300 -0.008 0.000 1.165 130 R HN 0.615 nan 8.270 nan 0.000 0.474 131 T N -0.876 113.619 114.554 -0.099 0.000 2.889 131 T HA 0.433 4.780 4.350 -0.006 0.000 0.278 131 T C -0.678 173.950 174.700 -0.121 0.000 0.995 131 T CA -0.492 61.469 62.100 -0.231 0.000 0.966 131 T CB 1.215 69.798 68.868 -0.474 0.000 1.237 131 T HN 0.348 nan 8.240 nan 0.000 0.591 132 S N 1.037 116.697 115.700 -0.066 0.000 2.498 132 S HA 0.685 5.151 4.470 -0.006 0.000 0.317 132 S C -0.664 173.945 174.600 0.015 0.000 1.090 132 S CA -0.801 57.420 58.200 0.036 0.000 1.089 132 S CB -0.187 63.099 63.200 0.143 0.000 0.997 132 S HN 0.517 nan 8.310 nan 0.000 0.470 133 L N 3.635 124.840 121.223 -0.030 0.000 2.421 133 L HA 0.688 5.025 4.340 -0.006 0.000 0.267 133 L C 0.261 177.132 176.870 0.001 0.000 1.036 133 L CA -1.266 53.558 54.840 -0.027 0.000 0.829 133 L CB 1.046 43.048 42.059 -0.094 0.000 1.437 133 L HN 0.486 nan 8.230 nan 0.000 0.488 134 R N 0.021 120.522 120.500 0.003 0.000 2.562 134 R HA 0.258 4.594 4.340 -0.006 0.000 0.298 134 R C -1.108 175.190 176.300 -0.003 0.000 0.961 134 R CA -0.761 55.343 56.100 0.007 0.000 0.881 134 R CB 1.699 32.008 30.300 0.015 0.000 1.159 134 R HN 0.614 nan 8.270 nan 0.000 0.450 135 D N 1.257 121.655 120.400 -0.003 0.000 2.398 135 D HA -0.083 4.554 4.640 -0.006 0.000 0.264 135 D C 0.914 177.214 176.300 -0.001 0.000 1.263 135 D CA -0.288 53.709 54.000 -0.005 0.000 1.037 135 D CB 0.491 41.288 40.800 -0.006 0.000 1.101 135 D HN 0.537 nan 8.370 nan 0.000 0.551 136 E N -0.415 119.785 120.200 -0.001 0.000 2.265 136 E HA -0.203 4.144 4.350 -0.006 0.000 0.196 136 E C 0.439 177.040 176.600 0.001 0.000 0.996 136 E CA 0.792 57.193 56.400 0.001 0.000 0.832 136 E CB -0.539 29.162 29.700 0.001 0.000 0.756 136 E HN 0.403 nan 8.360 nan 0.000 0.491 137 N N 0.458 119.158 118.700 -0.000 0.000 2.280 137 N HA 0.079 4.815 4.740 -0.006 0.000 0.192 137 N C 0.884 176.393 175.510 -0.001 0.000 1.109 137 N CA 0.803 53.852 53.050 -0.001 0.000 0.855 137 N CB 1.172 39.658 38.487 -0.001 0.000 0.974 137 N HN 0.433 nan 8.380 nan 0.000 0.482 138 G N 1.014 109.814 108.800 0.000 0.000 2.143 138 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.249 138 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.249 138 G C -0.105 174.796 174.900 0.003 0.000 0.981 138 G CA -0.311 44.789 45.100 0.001 0.000 0.665 138 G HN 0.278 nan 8.290 nan 0.000 0.528 139 N N 0.755 119.458 118.700 0.005 0.000 2.524 139 N HA 0.582 5.318 4.740 -0.006 0.000 0.283 139 N C 0.524 176.045 175.510 0.018 0.000 1.142 139 N CA 0.447 53.504 53.050 0.010 0.000 0.984 139 N CB 1.386 39.879 38.487 0.009 0.000 1.155 139 N HN 0.643 nan 8.380 nan 0.000 0.467 140 A N 0.889 123.730 122.820 0.034 0.000 2.440 140 A HA 0.494 4.810 4.320 -0.006 0.000 0.251 140 A C 0.450 178.053 177.584 0.031 0.000 1.089 140 A CA -0.486 51.579 52.037 0.046 0.000 0.779 140 A CB -0.202 18.852 19.000 0.090 0.000 1.022 140 A HN 0.584 nan 8.150 nan 0.000 0.492 141 I N -0.230 120.347 120.570 0.011 0.000 2.686 141 I HA 0.728 4.895 4.170 -0.006 0.000 0.295 141 I C -0.611 175.490 176.117 -0.027 0.000 1.114 141 I CA -1.257 60.039 61.300 -0.008 0.000 1.038 141 I CB 1.584 39.571 38.000 -0.022 0.000 1.238 141 I HN 0.749 nan 8.210 nan 0.000 0.420 142 R N 2.122 122.606 120.500 -0.026 0.000 2.312 142 R HA 0.818 5.154 4.340 -0.006 0.000 0.311 142 R C -0.772 175.493 176.300 -0.059 0.000 1.004 142 R CA -0.510 55.568 56.100 -0.038 0.000 0.902 142 R CB 1.680 31.970 30.300 -0.017 0.000 1.073 142 R HN 0.870 nan 8.270 nan 0.000 0.457 143 V N 2.971 122.830 119.914 -0.091 0.000 2.841 143 V HA 0.250 4.367 4.120 -0.006 0.000 0.310 143 V C -0.947 175.093 176.094 -0.089 0.000 1.090 143 V CA -0.936 61.288 62.300 -0.127 0.000 0.930 143 V CB 2.505 34.169 31.823 -0.265 0.000 1.014 143 V HN 0.647 nan 8.190 nan 0.000 0.425 144 D N 3.325 123.698 120.400 -0.045 0.000 2.443 144 D HA 0.242 4.878 4.640 -0.006 0.000 0.239 144 D C 0.429 176.759 176.300 0.050 0.000 1.136 144 D CA 0.416 54.417 54.000 0.002 0.000 0.879 144 D CB 1.298 42.108 40.800 0.017 0.000 1.195 144 D HN 0.848 nan 8.370 nan 0.000 0.443 145 T N -0.564 114.015 114.554 0.041 0.000 2.926 145 T HA 0.206 4.553 4.350 -0.006 0.000 0.307 145 T C 0.450 175.192 174.700 0.069 0.000 1.059 145 T CA -0.660 61.476 62.100 0.060 0.000 1.122 145 T CB 0.451 69.328 68.868 0.014 0.000 0.972 145 T HN 0.122 nan 8.240 nan 0.000 0.545 146 T N 3.133 117.718 114.554 0.052 0.000 2.869 146 T HA 0.273 4.620 4.350 -0.006 0.000 0.295 146 T C 0.645 175.329 174.700 -0.027 0.000 0.987 146 T CA -0.438 61.647 62.100 -0.025 0.000 1.109 146 T CB 0.532 69.316 68.868 -0.141 0.000 0.932 146 T HN 0.752 nan 8.240 nan 0.000 0.518 147 T N 6.779 121.316 114.554 -0.028 0.000 2.908 147 T HA 0.183 4.529 4.350 -0.006 0.000 0.301 147 T C -1.809 172.872 174.700 -0.032 0.000 1.019 147 T CA -0.615 61.469 62.100 -0.026 0.000 1.152 147 T CB 0.235 69.088 68.868 -0.025 0.000 0.966 147 T HN 0.445 nan 8.240 nan 0.000 0.540 148 P HA 0.355 nan 4.420 nan 0.000 0.280 148 P C -0.622 176.662 177.300 -0.026 0.000 1.272 148 P CA -0.944 62.143 63.100 -0.023 0.000 0.819 148 P CB 1.098 32.789 31.700 -0.015 0.000 1.122 149 R N 0.450 120.938 120.500 -0.021 0.000 2.368 149 R HA 0.584 4.920 4.340 -0.006 0.000 0.302 149 R C -0.278 176.008 176.300 -0.023 0.000 1.002 149 R CA -0.637 55.450 56.100 -0.021 0.000 0.929 149 R CB 0.665 30.956 30.300 -0.014 0.000 1.073 149 R HN 0.564 nan 8.270 nan 0.000 0.464 150 A N 5.145 127.946 122.820 -0.032 0.000 2.450 150 A HA 0.196 4.513 4.320 -0.006 0.000 0.255 150 A C 0.088 177.663 177.584 -0.016 0.000 1.096 150 A CA -0.384 51.628 52.037 -0.042 0.000 0.778 150 A CB 0.157 19.128 19.000 -0.050 0.000 1.031 150 A HN 0.779 nan 8.150 nan 0.000 0.494 151 L N 2.584 123.808 121.223 0.001 0.000 2.514 151 L HA 0.036 4.372 4.340 -0.006 0.000 0.280 151 L C 0.845 177.722 176.870 0.012 0.000 1.223 151 L CA 0.123 54.975 54.840 0.020 0.000 0.864 151 L CB 0.278 42.376 42.059 0.064 0.000 1.118 151 L HN 0.690 nan 8.230 nan 0.000 0.494 152 E N 2.272 122.475 120.200 0.004 0.000 2.366 152 E HA -0.018 4.329 4.350 -0.006 0.000 0.266 152 E C 0.796 177.397 176.600 0.002 0.000 1.051 152 E CA -0.572 55.832 56.400 0.007 0.000 0.884 152 E CB 1.225 30.928 29.700 0.004 0.000 1.006 152 E HN 0.424 nan 8.360 nan 0.000 0.417 153 L N 3.083 124.319 121.223 0.021 0.000 2.051 153 L HA -0.255 4.082 4.340 -0.006 0.000 0.214 153 L C 1.707 178.579 176.870 0.004 0.000 1.076 153 L CA 2.431 57.288 54.840 0.029 0.000 0.758 153 L CB -0.668 41.440 42.059 0.081 0.000 0.890 153 L HN 0.633 nan 8.230 nan 0.000 0.433 154 D N -1.795 118.611 120.400 0.010 0.000 2.371 154 D HA -0.167 4.470 4.640 -0.006 0.000 0.221 154 D C 1.570 177.863 176.300 -0.010 0.000 0.986 154 D CA 0.867 54.870 54.000 0.006 0.000 0.899 154 D CB -0.431 40.377 40.800 0.012 0.000 0.902 154 D HN 0.548 nan 8.370 nan 0.000 0.530 155 E N -0.177 120.009 120.200 -0.023 0.000 2.442 155 E HA 0.027 4.374 4.350 -0.006 0.000 0.195 155 E C 1.852 178.412 176.600 -0.067 0.000 1.030 155 E CA -0.015 56.365 56.400 -0.033 0.000 0.869 155 E CB 0.223 29.908 29.700 -0.025 0.000 0.857 155 E HN 0.225 nan 8.360 nan 0.000 0.505 156 I N 1.096 121.599 120.570 -0.111 0.000 2.252 156 I HA -0.111 4.056 4.170 -0.006 0.000 0.245 156 I C -0.824 175.218 176.117 -0.125 0.000 1.102 156 I CA 1.099 62.276 61.300 -0.205 0.000 1.385 156 I CB -1.630 36.107 38.000 -0.439 0.000 1.064 156 I HN 0.168 nan 8.210 nan 0.000 0.414 157 P HA -0.129 nan 4.420 nan 0.000 0.218 157 P C 1.874 179.171 177.300 -0.006 0.000 1.148 157 P CA 1.680 64.772 63.100 -0.015 0.000 0.822 157 P CB -0.406 31.299 31.700 0.007 0.000 0.784 158 G N -0.342 108.450 108.800 -0.015 0.000 2.440 158 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.218 158 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.218 158 G C 1.671 176.572 174.900 0.002 0.000 1.154 158 G CA 0.794 45.891 45.100 -0.005 0.000 0.767 158 G HN 0.171 nan 8.290 nan 0.000 0.552 159 I N 0.119 120.678 120.570 -0.018 0.000 2.252 159 I HA -0.104 4.063 4.170 -0.006 0.000 0.245 159 I C 3.058 179.256 176.117 0.135 0.000 1.102 159 I CA 0.783 62.086 61.300 0.005 0.000 1.385 159 I CB -0.744 37.202 38.000 -0.090 0.000 1.064 159 I HN 0.201 nan 8.210 nan 0.000 0.414 160 V N 1.011 120.977 119.914 0.088 0.000 2.287 160 V HA -0.328 3.788 4.120 -0.006 0.000 0.248 160 V C 2.313 178.494 176.094 0.145 0.000 1.053 160 V CA 2.650 65.025 62.300 0.123 0.000 1.027 160 V CB -1.193 30.653 31.823 0.038 0.000 0.646 160 V HN 0.621 nan 8.190 nan 0.000 0.447 161 N N 0.227 118.976 118.700 0.083 0.000 2.223 161 N HA -0.184 4.553 4.740 -0.006 0.000 0.185 161 N C 1.442 176.994 175.510 0.070 0.000 1.016 161 N CA 1.543 54.634 53.050 0.068 0.000 0.863 161 N CB -0.212 38.299 38.487 0.039 0.000 0.983 161 N HN 0.465 nan 8.380 nan 0.000 0.429 162 D N -0.632 119.799 120.400 0.052 0.000 2.144 162 D HA -0.125 4.512 4.640 -0.006 0.000 0.199 162 D C 1.524 177.821 176.300 -0.005 0.000 0.984 162 D CA 0.821 54.818 54.000 -0.006 0.000 0.834 162 D CB -0.388 40.371 40.800 -0.068 0.000 0.955 162 D HN 0.308 nan 8.370 nan 0.000 0.465 163 F N 1.095 121.066 119.950 0.036 0.000 2.102 163 F HA -0.070 4.454 4.527 -0.005 0.000 0.298 163 F C 2.567 178.389 175.800 0.037 0.000 1.105 163 F CA 0.980 59.004 58.000 0.041 0.000 1.239 163 F CB -0.239 38.778 39.000 0.028 0.000 0.991 163 F HN -0.159 nan 8.300 nan 0.000 0.474 164 R N 0.257 120.890 120.500 0.221 0.000 2.083 164 R HA -0.262 4.074 4.340 -0.006 0.000 0.237 164 R C 2.244 178.602 176.300 0.097 0.000 1.137 164 R CA 2.009 58.192 56.100 0.138 0.000 0.951 164 R CB -0.404 29.955 30.300 0.099 0.000 0.851 164 R HN 0.251 nan 8.270 nan 0.000 0.434 165 Q N 0.166 120.011 119.800 0.076 0.000 2.119 165 Q HA -0.033 4.304 4.340 -0.006 0.000 0.201 165 Q C 1.799 177.828 176.000 0.048 0.000 0.972 165 Q CA 1.986 57.818 55.803 0.049 0.000 0.847 165 Q CB -0.234 28.529 28.738 0.042 0.000 0.903 165 Q HN 0.436 nan 8.270 nan 0.000 0.433 166 A N -0.577 122.276 122.820 0.055 0.000 1.933 166 A HA -0.111 4.206 4.320 -0.006 0.000 0.218 166 A C 2.228 179.839 177.584 0.045 0.000 1.175 166 A CA 1.576 53.641 52.037 0.046 0.000 0.628 166 A CB -0.696 18.316 19.000 0.019 0.000 0.814 166 A HN 0.277 nan 8.150 nan 0.000 0.444 167 V N -0.309 119.656 119.914 0.085 0.000 2.453 167 V HA -0.194 3.923 4.120 -0.006 0.000 0.247 167 V C 3.032 179.139 176.094 0.022 0.000 1.048 167 V CA 1.676 64.043 62.300 0.111 0.000 1.049 167 V CB -1.091 30.842 31.823 0.184 0.000 0.672 167 V HN 0.608 nan 8.190 nan 0.000 0.457 168 A N 0.594 123.406 122.820 -0.012 0.000 1.908 168 A HA -0.255 4.062 4.320 -0.006 0.000 0.218 168 A C 2.046 179.557 177.584 -0.121 0.000 1.181 168 A CA 2.218 54.192 52.037 -0.105 0.000 0.627 168 A CB -0.653 18.314 19.000 -0.054 0.000 0.818 168 A HN 0.597 nan 8.150 nan 0.000 0.445 169 N N 0.361 119.036 118.700 -0.041 0.000 2.142 169 N HA -0.057 4.680 4.740 -0.006 0.000 0.186 169 N C 1.876 177.390 175.510 0.007 0.000 1.023 169 N CA 1.545 54.591 53.050 -0.007 0.000 0.852 169 N CB -0.650 37.859 38.487 0.037 0.000 0.998 169 N HN 0.464 nan 8.380 nan 0.000 0.424 170 A N 1.309 124.136 122.820 0.011 0.000 1.902 170 A HA -0.154 4.163 4.320 -0.006 0.000 0.217 170 A C 2.266 179.899 177.584 0.082 0.000 1.181 170 A CA 1.430 53.545 52.037 0.129 0.000 0.623 170 A CB -0.518 18.514 19.000 0.052 0.000 0.818 170 A HN 0.259 nan 8.150 nan 0.000 0.443 171 R N -0.192 120.126 120.500 -0.303 0.000 2.073 171 R HA -0.208 4.129 4.340 -0.006 0.000 0.234 171 R C 2.219 178.334 176.300 -0.308 0.000 1.134 171 R CA 1.954 57.614 56.100 -0.733 0.000 0.952 171 R CB -0.329 29.113 30.300 -1.430 0.000 0.850 171 R HN 0.697 nan 8.270 nan 0.000 0.433 172 E N -0.137 119.938 120.200 -0.208 0.000 2.118 172 E HA -0.176 4.171 4.350 -0.006 0.000 0.195 172 E C 1.541 178.112 176.600 -0.048 0.000 0.992 172 E CA 1.393 57.726 56.400 -0.110 0.000 0.804 172 E CB -0.144 29.513 29.700 -0.072 0.000 0.741 172 E HN 0.487 nan 8.360 nan 0.000 0.458 173 A N -0.184 122.634 122.820 -0.004 0.000 2.209 173 A HA 0.177 4.494 4.320 -0.006 0.000 0.212 173 A C 1.789 179.289 177.584 -0.141 0.000 1.158 173 A CA 1.050 53.084 52.037 -0.006 0.000 0.742 173 A CB -0.577 18.492 19.000 0.116 0.000 0.790 173 A HN 0.577 nan 8.150 nan 0.000 0.472 174 G N -2.368 106.386 108.800 -0.076 0.000 2.141 174 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.231 174 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.231 174 G C -0.038 174.870 174.900 0.013 0.000 0.984 174 G CA -0.078 45.005 45.100 -0.028 0.000 0.660 174 G HN 0.279 nan 8.290 nan 0.000 0.525 175 F N 1.276 121.291 119.950 0.109 0.000 2.506 175 F HA 0.314 4.838 4.527 -0.005 0.000 0.351 175 F C 1.638 177.598 175.800 0.267 0.000 1.136 175 F CA 0.262 58.335 58.000 0.121 0.000 1.298 175 F CB 0.573 39.584 39.000 0.018 0.000 1.145 175 F HN -0.002 nan 8.300 nan 0.000 0.593 176 D N 1.464 122.094 120.400 0.384 0.000 2.194 176 D HA 0.074 4.711 4.640 -0.006 0.000 0.204 176 D C 0.354 176.708 176.300 0.090 0.000 0.964 176 D CA 1.299 55.437 54.000 0.229 0.000 0.846 176 D CB 0.385 41.276 40.800 0.152 0.000 0.962 176 D HN 0.220 nan 8.370 nan 0.000 0.490 177 L N -0.587 120.696 121.223 0.100 0.000 2.600 177 L HA 0.415 4.751 4.340 -0.006 0.000 0.257 177 L C -0.977 175.883 176.870 -0.016 0.000 1.048 177 L CA -0.941 53.855 54.840 -0.073 0.000 0.869 177 L CB 2.818 44.852 42.059 -0.042 0.000 1.482 177 L HN -0.385 nan 8.230 nan 0.000 0.408 178 V N 0.330 120.188 119.914 -0.095 0.000 2.680 178 V HA 0.413 4.530 4.120 -0.006 0.000 0.309 178 V C -0.731 175.263 176.094 -0.167 0.000 1.052 178 V CA -0.511 61.724 62.300 -0.108 0.000 0.908 178 V CB 2.003 33.822 31.823 -0.007 0.000 1.001 178 V HN 0.747 nan 8.190 nan 0.000 0.431 179 E N 3.880 124.000 120.200 -0.134 0.000 2.155 179 E HA 0.507 4.854 4.350 -0.006 0.000 0.264 179 E C -1.325 175.243 176.600 -0.054 0.000 0.886 179 E CA -0.641 55.687 56.400 -0.120 0.000 0.752 179 E CB 1.332 31.050 29.700 0.031 0.000 1.133 179 E HN 0.609 nan 8.360 nan 0.000 0.414 180 L N 4.103 125.294 121.223 -0.052 0.000 2.367 180 L HA 0.160 4.497 4.340 -0.006 0.000 0.275 180 L C 0.354 177.286 176.870 0.103 0.000 1.129 180 L CA -0.516 54.350 54.840 0.044 0.000 0.839 180 L CB 0.371 42.389 42.059 -0.068 0.000 1.133 180 L HN 0.534 nan 8.230 nan 0.000 0.453 181 H N 2.693 121.831 119.070 0.113 0.000 3.008 181 H HA 0.105 4.658 4.556 -0.005 0.000 0.268 181 H C 0.276 175.689 175.328 0.143 0.000 1.323 181 H CA -0.121 55.996 56.048 0.116 0.000 1.401 181 H CB 0.900 30.776 29.762 0.190 0.000 1.556 181 H HN 0.525 nan 8.280 nan 0.000 0.502 182 S N 3.055 118.905 115.700 0.251 0.000 2.561 182 S HA 0.572 5.038 4.470 -0.006 0.000 0.245 182 S C 0.049 174.643 174.600 -0.010 0.000 1.001 182 S CA 0.017 58.285 58.200 0.113 0.000 1.002 182 S CB -0.520 62.687 63.200 0.012 0.000 0.805 182 S HN 0.737 nan 8.310 nan 0.000 0.458 183 A N -0.106 122.751 122.820 0.061 0.000 2.389 183 A HA 0.760 5.077 4.320 -0.006 0.000 0.293 183 A C 0.073 177.600 177.584 -0.095 0.000 1.186 183 A CA -0.493 51.342 52.037 -0.336 0.000 0.828 183 A CB 0.249 18.912 19.000 -0.561 0.000 1.369 183 A HN 0.709 nan 8.150 nan 0.000 0.446 184 H N -1.174 117.867 119.070 -0.049 0.000 2.992 184 H HA -0.185 4.367 4.556 -0.006 0.000 0.266 184 H C 1.164 176.467 175.328 -0.041 0.000 1.200 184 H CA 1.231 57.369 56.048 0.151 0.000 1.135 184 H CB -1.388 28.590 29.762 0.360 0.000 1.282 184 H HN 2.298 nan 8.280 nan 0.000 0.351 185 G N -1.551 107.457 108.800 0.347 0.000 2.143 185 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.248 185 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.248 185 G C 0.065 174.854 174.900 -0.185 0.000 0.991 185 G CA 0.585 45.716 45.100 0.053 0.000 0.689 185 G HN 0.516 nan 8.290 nan 0.000 0.522 186 Y N -1.369 119.044 120.300 0.188 0.000 2.370 186 Y HA 0.567 5.112 4.550 -0.007 0.000 0.377 186 Y C 1.860 177.862 175.900 0.170 0.000 1.371 186 Y CA -0.334 57.844 58.100 0.130 0.000 1.756 186 Y CB -0.319 38.167 38.460 0.045 0.000 1.693 186 Y HN 0.040 nan 8.280 nan 0.000 0.595 187 L N 0.170 121.614 121.223 0.369 0.000 2.017 187 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 187 L C 1.851 178.920 176.870 0.331 0.000 1.073 187 L CA 1.631 56.656 54.840 0.307 0.000 0.745 187 L CB -0.917 41.275 42.059 0.221 0.000 0.894 187 L HN 0.660 nan 8.230 nan 0.000 0.432 188 L N -1.249 120.142 121.223 0.279 0.000 2.042 188 L HA -0.293 4.043 4.340 -0.006 0.000 0.210 188 L C 2.653 179.692 176.870 0.282 0.000 1.076 188 L CA 1.852 56.812 54.840 0.201 0.000 0.749 188 L CB -0.931 41.193 42.059 0.109 0.000 0.893 188 L HN 0.492 nan 8.230 nan 0.000 0.432 189 H N -0.165 118.992 119.070 0.146 0.000 2.423 189 H HA -0.147 4.406 4.556 -0.006 0.000 0.297 189 H C 2.259 177.658 175.328 0.119 0.000 1.075 189 H CA 1.092 57.203 56.048 0.106 0.000 1.342 189 H CB 0.391 30.185 29.762 0.053 0.000 1.395 189 H HN 0.438 nan 8.280 nan 0.000 0.530 190 Q N -0.439 119.442 119.800 0.135 0.000 2.167 190 Q HA -0.132 4.204 4.340 -0.006 0.000 0.202 190 Q C 1.819 177.815 176.000 -0.005 0.000 0.970 190 Q CA 1.416 57.225 55.803 0.010 0.000 0.855 190 Q CB 0.038 28.797 28.738 0.034 0.000 0.911 190 Q HN 0.415 nan 8.270 nan 0.000 0.438 191 F N 0.072 120.034 119.950 0.019 0.000 2.163 191 F HA -0.118 4.403 4.527 -0.010 0.000 0.297 191 F C 1.877 177.704 175.800 0.046 0.000 1.094 191 F CA 0.862 58.886 58.000 0.039 0.000 1.290 191 F CB -0.144 38.896 39.000 0.066 0.000 1.017 191 F HN 0.013 nan 8.300 nan 0.000 0.483 192 L N -1.021 120.349 121.223 0.246 0.000 2.083 192 L HA -0.162 4.175 4.340 -0.006 0.000 0.209 192 L C 1.325 178.248 176.870 0.089 0.000 1.083 192 L CA 0.826 55.778 54.840 0.186 0.000 0.752 192 L CB -0.537 41.674 42.059 0.253 0.000 0.899 192 L HN 0.001 nan 8.230 nan 0.000 0.433 193 S N -0.454 115.237 115.700 -0.016 0.000 2.489 193 S HA 0.195 4.662 4.470 -0.006 0.000 0.277 193 S C -1.502 173.066 174.600 -0.055 0.000 1.230 193 S CA -1.620 56.536 58.200 -0.073 0.000 1.053 193 S CB 1.093 64.156 63.200 -0.228 0.000 0.955 193 S HN -0.091 nan 8.310 nan 0.000 0.488 194 P HA -0.115 nan 4.420 nan 0.000 0.219 194 P C 1.603 178.874 177.300 -0.049 0.000 1.146 194 P CA 1.158 64.237 63.100 -0.034 0.000 0.808 194 P CB -0.189 31.500 31.700 -0.019 0.000 0.779 195 S N -0.218 115.450 115.700 -0.053 0.000 2.399 195 S HA -0.115 4.351 4.470 -0.006 0.000 0.231 195 S C 1.866 176.424 174.600 -0.071 0.000 1.022 195 S CA 1.680 59.848 58.200 -0.054 0.000 0.983 195 S CB -1.366 61.806 63.200 -0.046 0.000 0.803 195 S HN 0.290 nan 8.310 nan 0.000 0.480 196 S N 0.298 115.940 115.700 -0.097 0.000 2.524 196 S HA 0.303 4.770 4.470 -0.006 0.000 0.215 196 S C 0.254 174.763 174.600 -0.151 0.000 0.986 196 S CA -0.457 57.673 58.200 -0.116 0.000 0.911 196 S CB -0.323 62.799 63.200 -0.130 0.000 0.805 196 S HN 0.489 nan 8.310 nan 0.000 0.501 197 N N 1.702 120.318 118.700 -0.140 0.000 2.531 197 N HA 0.296 5.032 4.740 -0.006 0.000 0.268 197 N C -0.701 174.742 175.510 -0.110 0.000 1.023 197 N CA -0.194 52.748 53.050 -0.179 0.000 0.896 197 N CB 1.551 39.936 38.487 -0.169 0.000 1.233 197 N HN 0.224 nan 8.380 nan 0.000 0.512 198 Q N 1.631 121.366 119.800 -0.108 0.000 2.175 198 Q HA 0.270 4.606 4.340 -0.006 0.000 0.225 198 Q C -0.187 175.781 176.000 -0.055 0.000 0.837 198 Q CA -0.260 55.502 55.803 -0.068 0.000 1.032 198 Q CB 0.811 29.514 28.738 -0.060 0.000 1.137 198 Q HN 0.368 nan 8.270 nan 0.000 0.483 199 R N 0.407 120.871 120.500 -0.061 0.000 2.694 199 R HA 0.069 4.406 4.340 -0.006 0.000 0.268 199 R C 1.012 177.316 176.300 0.006 0.000 1.061 199 R CA 0.771 56.858 56.100 -0.022 0.000 1.133 199 R CB 0.374 30.677 30.300 0.006 0.000 1.020 199 R HN 0.080 nan 8.270 nan 0.000 0.475 200 T N -3.270 111.295 114.554 0.019 0.000 3.145 200 T HA 0.062 4.409 4.350 -0.006 0.000 0.281 200 T C -0.010 174.710 174.700 0.034 0.000 1.003 200 T CA -0.579 61.532 62.100 0.019 0.000 0.901 200 T CB -0.205 68.667 68.868 0.007 0.000 1.112 200 T HN 0.640 nan 8.240 nan 0.000 0.535 201 D N 1.123 121.563 120.400 0.066 0.000 2.507 201 D HA 0.080 4.717 4.640 -0.006 0.000 0.280 201 D C 1.528 177.869 176.300 0.067 0.000 1.219 201 D CA -0.694 53.357 54.000 0.085 0.000 1.085 201 D CB 0.370 41.254 40.800 0.139 0.000 1.134 201 D HN 0.117 nan 8.370 nan 0.000 0.583 202 Q N -0.902 118.914 119.800 0.028 0.000 2.482 202 Q HA -0.102 4.235 4.340 -0.006 0.000 0.209 202 Q C 0.351 176.207 176.000 -0.240 0.000 0.961 202 Q CA 0.873 56.600 55.803 -0.125 0.000 0.945 202 Q CB -0.498 28.116 28.738 -0.205 0.000 1.012 202 Q HN 0.628 nan 8.270 nan 0.000 0.515 203 Y N 0.338 120.697 120.300 0.098 0.000 2.458 203 Y HA 0.459 5.008 4.550 -0.001 0.000 0.256 203 Y C 1.140 177.136 175.900 0.160 0.000 1.159 203 Y CA 0.090 58.297 58.100 0.178 0.000 1.261 203 Y CB 1.076 39.728 38.460 0.320 0.000 1.119 203 Y HN 0.189 nan 8.280 nan 0.000 0.524 204 G N -1.840 107.055 108.800 0.158 0.000 2.694 204 G HA2 0.533 4.490 3.960 -0.006 0.000 0.290 204 G HA3 0.533 4.490 3.960 -0.006 0.000 0.290 204 G C 0.126 175.043 174.900 0.028 0.000 1.386 204 G CA -0.200 44.947 45.100 0.079 0.000 0.872 204 G HN 0.308 nan 8.290 nan 0.000 0.475 205 G N -0.058 108.746 108.800 0.008 0.000 3.185 205 G HA2 0.072 4.029 3.960 -0.006 0.000 0.242 205 G HA3 0.072 4.029 3.960 -0.006 0.000 0.242 205 G C 0.981 175.868 174.900 -0.021 0.000 1.754 205 G CA 0.728 45.822 45.100 -0.011 0.000 1.225 205 G HN 2.299 nan 8.290 nan 0.000 0.539 206 S N 0.644 116.322 115.700 -0.037 0.000 2.584 206 S HA 0.471 4.938 4.470 -0.006 0.000 0.270 206 S C 1.518 176.071 174.600 -0.079 0.000 1.346 206 S CA 0.617 58.776 58.200 -0.068 0.000 1.018 206 S CB 1.763 64.911 63.200 -0.087 0.000 0.899 206 S HN 1.918 nan 8.310 nan 0.000 0.542 207 V N 1.769 121.604 119.914 -0.132 0.000 2.392 207 V HA -0.182 3.935 4.120 -0.006 0.000 0.249 207 V C 2.287 178.268 176.094 -0.189 0.000 1.059 207 V CA 2.578 64.785 62.300 -0.154 0.000 1.051 207 V CB -1.142 30.544 31.823 -0.228 0.000 0.658 207 V HN 0.975 nan 8.190 nan 0.000 0.455 208 E N 0.371 120.388 120.200 -0.305 0.000 2.110 208 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 208 E C 2.031 178.616 176.600 -0.026 0.000 0.988 208 E CA 1.603 57.908 56.400 -0.159 0.000 0.804 208 E CB -0.304 29.306 29.700 -0.150 0.000 0.745 208 E HN 0.593 nan 8.360 nan 0.000 0.458 209 N N 0.172 118.843 118.700 -0.048 0.000 2.216 209 N HA -0.034 4.703 4.740 -0.006 0.000 0.183 209 N C 1.474 177.021 175.510 0.062 0.000 1.017 209 N CA 0.763 53.792 53.050 -0.035 0.000 0.861 209 N CB -0.022 38.445 38.487 -0.033 0.000 0.986 209 N HN 0.080 nan 8.380 nan 0.000 0.428 210 R N 0.242 120.795 120.500 0.088 0.000 2.148 210 R HA 0.122 4.459 4.340 -0.006 0.000 0.227 210 R C 1.575 177.998 176.300 0.205 0.000 1.103 210 R CA 1.054 57.255 56.100 0.168 0.000 0.983 210 R CB -0.063 30.302 30.300 0.109 0.000 0.874 210 R HN 0.138 nan 8.270 nan 0.000 0.451 211 A N 0.636 123.561 122.820 0.174 0.000 2.218 211 A HA 0.005 4.322 4.320 -0.006 0.000 0.209 211 A C 1.916 179.580 177.584 0.133 0.000 1.168 211 A CA 0.026 52.173 52.037 0.183 0.000 0.804 211 A CB -0.210 18.958 19.000 0.281 0.000 0.834 211 A HN 0.154 nan 8.150 nan 0.000 0.482 212 R N -0.419 120.146 120.500 0.109 0.000 2.094 212 R HA -0.190 4.147 4.340 -0.006 0.000 0.239 212 R C 1.997 178.357 176.300 0.100 0.000 1.137 212 R CA 2.016 58.143 56.100 0.045 0.000 0.943 212 R CB -0.411 29.794 30.300 -0.157 0.000 0.850 212 R HN 0.460 nan 8.270 nan 0.000 0.433 213 L N 0.438 121.757 121.223 0.159 0.000 2.017 213 L HA -0.122 4.215 4.340 -0.006 0.000 0.208 213 L C 2.242 179.055 176.870 -0.095 0.000 1.073 213 L CA 1.636 56.474 54.840 -0.002 0.000 0.745 213 L CB -0.714 41.100 42.059 -0.409 0.000 0.894 213 L HN 0.114 nan 8.230 nan 0.000 0.432 214 V N -0.380 119.488 119.914 -0.077 0.000 2.332 214 V HA -0.279 3.837 4.120 -0.006 0.000 0.248 214 V C 2.477 178.510 176.094 -0.102 0.000 1.055 214 V CA 2.213 64.443 62.300 -0.117 0.000 1.038 214 V CB -0.257 31.532 31.823 -0.055 0.000 0.651 214 V HN 0.530 nan 8.190 nan 0.000 0.450 215 L N -0.405 120.793 121.223 -0.042 0.000 2.093 215 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 215 L C 2.589 179.436 176.870 -0.038 0.000 1.085 215 L CA 1.924 56.742 54.840 -0.037 0.000 0.755 215 L CB -0.677 41.376 42.059 -0.011 0.000 0.904 215 L HN 0.397 nan 8.230 nan 0.000 0.435 216 E N -0.266 119.919 120.200 -0.024 0.000 2.118 216 E HA -0.199 4.148 4.350 -0.006 0.000 0.195 216 E C 2.280 178.849 176.600 -0.051 0.000 0.992 216 E CA 1.309 57.700 56.400 -0.015 0.000 0.804 216 E CB -0.055 29.660 29.700 0.026 0.000 0.741 216 E HN 0.271 nan 8.360 nan 0.000 0.458 217 V N 0.700 120.542 119.914 -0.120 0.000 2.307 217 V HA -0.224 3.893 4.120 -0.006 0.000 0.245 217 V C 2.340 178.349 176.094 -0.142 0.000 1.045 217 V CA 1.241 63.425 62.300 -0.194 0.000 1.024 217 V CB -0.320 31.216 31.823 -0.477 0.000 0.651 217 V HN 0.131 nan 8.190 nan 0.000 0.449 218 V N 0.325 120.159 119.914 -0.133 0.000 2.282 218 V HA -0.313 3.803 4.120 -0.006 0.000 0.249 218 V C 2.328 178.393 176.094 -0.048 0.000 1.057 218 V CA 2.389 64.635 62.300 -0.090 0.000 1.032 218 V CB -0.734 31.042 31.823 -0.079 0.000 0.645 218 V HN 0.571 nan 8.190 nan 0.000 0.447 219 D N 0.160 120.538 120.400 -0.036 0.000 2.117 219 D HA -0.135 4.502 4.640 -0.006 0.000 0.197 219 D C 2.233 178.534 176.300 0.002 0.000 0.987 219 D CA 1.697 55.688 54.000 -0.015 0.000 0.829 219 D CB -0.373 40.421 40.800 -0.010 0.000 0.961 219 D HN 0.452 nan 8.370 nan 0.000 0.460 220 A N 0.741 123.564 122.820 0.004 0.000 1.902 220 A HA -0.152 4.165 4.320 -0.006 0.000 0.217 220 A C 2.466 180.079 177.584 0.048 0.000 1.181 220 A CA 2.209 54.263 52.037 0.028 0.000 0.623 220 A CB -0.724 18.297 19.000 0.035 0.000 0.818 220 A HN 0.254 nan 8.150 nan 0.000 0.443 221 V N -3.508 116.432 119.914 0.042 0.000 2.649 221 V HA -0.138 3.979 4.120 -0.006 0.000 0.248 221 V C 2.225 178.370 176.094 0.085 0.000 1.054 221 V CA 1.437 63.785 62.300 0.080 0.000 1.073 221 V CB -1.485 30.383 31.823 0.076 0.000 0.699 221 V HN 0.515 nan 8.190 nan 0.000 0.463 222 C N 1.255 120.576 119.300 0.036 0.000 2.429 222 C HA -0.151 4.306 4.460 -0.006 0.000 0.277 222 C C 2.806 177.828 174.990 0.053 0.000 1.262 222 C CA 1.972 61.004 59.018 0.024 0.000 1.733 222 C CB -1.733 26.002 27.740 -0.008 0.000 2.010 222 C HN 0.801 nan 8.230 nan 0.000 0.483 223 N N 0.672 119.402 118.700 0.050 0.000 2.120 223 N HA -0.180 4.556 4.740 -0.006 0.000 0.188 223 N C 1.782 177.342 175.510 0.082 0.000 1.024 223 N CA 1.675 54.757 53.050 0.054 0.000 0.852 223 N CB -0.209 38.301 38.487 0.039 0.000 1.003 223 N HN 0.509 nan 8.380 nan 0.000 0.424 224 E N -0.220 120.040 120.200 0.100 0.000 2.051 224 E HA -0.132 4.215 4.350 -0.006 0.000 0.192 224 E C 1.162 177.870 176.600 0.181 0.000 0.991 224 E CA 1.249 57.716 56.400 0.112 0.000 0.799 224 E CB -0.218 29.547 29.700 0.108 0.000 0.748 224 E HN 0.436 nan 8.360 nan 0.000 0.449 225 W N -0.517 120.785 121.300 0.004 0.000 4.410 225 W HA 0.561 5.217 4.660 -0.006 0.000 0.577 225 W C -0.214 176.303 176.519 -0.004 0.000 3.396 225 W CA 0.265 57.611 57.345 0.002 0.000 1.176 225 W CB 0.061 29.522 29.460 0.002 0.000 2.173 225 W HN -0.096 nan 8.180 nan 0.000 0.374 226 S N -0.824 114.927 115.700 0.085 0.000 2.533 226 S HA 0.519 4.986 4.470 -0.006 0.000 0.271 226 S C 0.334 174.838 174.600 -0.160 0.000 1.143 226 S CA 0.013 58.169 58.200 -0.073 0.000 0.891 226 S CB 1.236 64.342 63.200 -0.156 0.000 1.105 226 S HN 0.522 nan 8.310 nan 0.000 0.468 227 A N 2.387 125.146 122.820 -0.102 0.000 1.972 227 A HA -0.092 4.225 4.320 -0.006 0.000 0.219 227 A C 1.491 178.984 177.584 -0.152 0.000 1.169 227 A CA 2.157 54.129 52.037 -0.108 0.000 0.635 227 A CB -0.735 18.223 19.000 -0.070 0.000 0.810 227 A HN 0.932 nan 8.150 nan 0.000 0.446 228 D N -1.126 119.172 120.400 -0.169 0.000 2.371 228 D HA -0.092 4.545 4.640 -0.006 0.000 0.234 228 D C 1.287 177.421 176.300 -0.277 0.000 1.049 228 D CA 0.356 54.251 54.000 -0.175 0.000 0.907 228 D CB -0.259 40.461 40.800 -0.133 0.000 0.891 228 D HN 0.341 nan 8.370 nan 0.000 0.531 229 R N -0.043 120.196 120.500 -0.434 0.000 2.397 229 R HA 0.236 4.573 4.340 -0.006 0.000 0.241 229 R C -0.038 175.995 176.300 -0.444 0.000 0.914 229 R CA -0.102 55.612 56.100 -0.644 0.000 1.071 229 R CB 0.699 30.116 30.300 -1.472 0.000 1.116 229 R HN 0.154 nan 8.270 nan 0.000 0.524 230 I N 0.241 120.620 120.570 -0.318 0.000 2.378 230 I HA 0.608 4.775 4.170 -0.006 0.000 0.291 230 I C 0.722 176.598 176.117 -0.401 0.000 0.992 230 I CA -1.283 59.849 61.300 -0.279 0.000 1.154 230 I CB 1.193 39.088 38.000 -0.174 0.000 1.315 230 I HN 0.176 nan 8.210 nan 0.000 0.448 231 G N 2.503 110.914 108.800 -0.648 0.000 2.568 231 G HA2 0.806 4.763 3.960 -0.006 0.000 0.313 231 G HA3 0.806 4.763 3.960 -0.006 0.000 0.313 231 G C -1.224 173.323 174.900 -0.588 0.000 1.227 231 G CA -0.596 43.799 45.100 -1.174 0.000 0.979 231 G HN 0.755 nan 8.290 nan 0.000 0.486 232 I N -0.047 120.284 120.570 -0.398 0.000 2.656 232 I HA 0.725 4.891 4.170 -0.006 0.000 0.292 232 I C -0.612 175.486 176.117 -0.032 0.000 1.144 232 I CA -1.068 60.135 61.300 -0.162 0.000 1.038 232 I CB 1.716 39.629 38.000 -0.144 0.000 1.244 232 I HN 0.761 nan 8.210 nan 0.000 0.420 233 R N 4.668 125.139 120.500 -0.048 0.000 2.346 233 R HA 0.817 5.154 4.340 -0.006 0.000 0.311 233 R C -1.005 175.191 176.300 -0.173 0.000 0.983 233 R CA -0.379 55.637 56.100 -0.139 0.000 0.880 233 R CB 1.624 31.739 30.300 -0.309 0.000 1.100 233 R HN 0.813 nan 8.270 nan 0.000 0.453 234 V N 0.456 120.237 119.914 -0.222 0.000 2.914 234 V HA 0.668 4.785 4.120 -0.006 0.000 0.314 234 V C -0.419 175.438 176.094 -0.395 0.000 1.084 234 V CA -0.782 61.359 62.300 -0.264 0.000 0.963 234 V CB 2.131 33.859 31.823 -0.157 0.000 1.025 234 V HN 0.828 nan 8.190 nan 0.000 0.432 235 S N 0.671 116.016 115.700 -0.591 0.000 2.235 235 S HA 0.495 4.962 4.470 -0.006 0.000 0.152 235 S C -2.122 172.157 174.600 -0.534 0.000 1.649 235 S CA -0.643 57.034 58.200 -0.872 0.000 1.277 235 S CB 1.165 63.306 63.200 -1.765 0.000 1.299 235 S HN 0.780 nan 8.310 nan 0.000 0.388 236 P HA 0.328 nan 4.420 nan 0.000 0.267 236 P C -0.206 177.156 177.300 0.103 0.000 1.289 236 P CA -0.002 63.116 63.100 0.029 0.000 0.866 236 P CB 0.180 31.909 31.700 0.049 0.000 1.309 237 I N -0.203 120.465 120.570 0.164 0.000 2.439 237 I HA 0.726 4.893 4.170 -0.006 0.000 0.285 237 I C 0.700 177.032 176.117 0.359 0.000 1.021 237 I CA -0.156 61.207 61.300 0.106 0.000 1.091 237 I CB 0.200 38.095 38.000 -0.175 0.000 1.242 237 I HN 0.425 nan 8.210 nan 0.000 0.439 238 G N 4.308 113.264 108.800 0.260 0.000 2.466 238 G HA2 0.029 3.985 3.960 -0.006 0.000 0.316 238 G HA3 0.029 3.985 3.960 -0.006 0.000 0.316 238 G C -0.410 174.622 174.900 0.220 0.000 1.270 238 G CA -0.316 44.897 45.100 0.188 0.000 0.982 238 G HN 0.807 nan 8.290 nan 0.000 0.506 239 T N 0.285 114.801 114.554 -0.064 0.000 2.863 239 T HA 0.706 5.052 4.350 -0.006 0.000 0.285 239 T C -1.216 173.267 174.700 -0.361 0.000 1.009 239 T CA -0.077 62.019 62.100 -0.006 0.000 0.989 239 T CB 1.270 70.121 68.868 -0.028 0.000 1.004 239 T HN 0.624 nan 8.240 nan 0.000 0.455 240 F N 1.857 121.907 119.950 0.168 0.000 2.671 240 F HA 0.350 4.873 4.527 -0.006 0.000 0.332 240 F C 0.624 176.512 175.800 0.146 0.000 1.189 240 F CA -0.868 57.254 58.000 0.205 0.000 0.988 240 F CB 1.607 40.803 39.000 0.327 0.000 1.258 240 F HN 0.563 nan 8.300 nan 0.000 0.471 241 Q N 2.795 122.711 119.800 0.194 0.000 2.435 241 Q HA -0.378 3.959 4.340 -0.006 0.000 0.312 241 Q C 0.414 176.460 176.000 0.077 0.000 1.333 241 Q CA 1.141 57.014 55.803 0.116 0.000 0.883 241 Q CB -1.343 27.456 28.738 0.101 0.000 1.170 241 Q HN 1.008 nan 8.270 nan 0.000 0.443 242 N N -2.338 116.400 118.700 0.065 0.000 2.948 242 N HA -0.179 4.558 4.740 -0.006 0.000 0.239 242 N C -0.881 174.650 175.510 0.036 0.000 0.954 242 N CA 0.598 53.670 53.050 0.037 0.000 0.941 242 N CB -0.239 38.259 38.487 0.018 0.000 1.101 242 N HN 0.168 nan 8.380 nan 0.000 0.579 243 V N 1.886 121.847 119.914 0.078 0.000 2.334 243 V HA 0.256 4.372 4.120 -0.006 0.000 0.281 243 V C 0.129 176.290 176.094 0.112 0.000 1.016 243 V CA -0.567 61.750 62.300 0.029 0.000 0.832 243 V CB 1.434 33.220 31.823 -0.061 0.000 0.999 243 V HN 0.226 nan 8.190 nan 0.000 0.439 244 D N 3.493 123.929 120.400 0.061 0.000 2.478 244 D HA 0.177 4.814 4.640 -0.006 0.000 0.269 244 D C 0.335 176.698 176.300 0.105 0.000 1.232 244 D CA -0.753 53.314 54.000 0.111 0.000 1.059 244 D CB 0.679 41.514 40.800 0.058 0.000 1.104 244 D HN 0.257 nan 8.370 nan 0.000 0.566 245 N N -0.986 117.793 118.700 0.132 0.000 2.234 245 N HA 0.302 5.039 4.740 -0.006 0.000 0.227 245 N C 0.461 176.009 175.510 0.063 0.000 1.151 245 N CA 0.444 53.569 53.050 0.125 0.000 0.865 245 N CB 0.753 39.350 38.487 0.184 0.000 1.066 245 N HN 0.753 nan 8.380 nan 0.000 0.515 246 G N 2.261 111.082 108.800 0.036 0.000 2.796 246 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.571 246 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.571 246 G C -2.085 172.823 174.900 0.012 0.000 1.370 246 G CA -0.594 44.515 45.100 0.015 0.000 0.856 246 G HN 0.059 nan 8.290 nan 0.000 0.538 247 P HA 0.092 nan 4.420 nan 0.000 0.249 247 P C 0.454 177.751 177.300 -0.004 0.000 1.229 247 P CA 0.780 63.879 63.100 -0.002 0.000 0.788 247 P CB -0.032 31.665 31.700 -0.005 0.000 1.072 248 N N 0.100 118.801 118.700 0.000 0.000 2.571 248 N HA 0.026 4.763 4.740 -0.006 0.000 0.298 248 N C 1.207 176.721 175.510 0.007 0.000 1.671 248 N CA -0.271 52.779 53.050 0.001 0.000 0.900 248 N CB 0.298 38.786 38.487 0.001 0.000 1.365 248 N HN 0.195 nan 8.380 nan 0.000 0.493 249 E N 0.755 120.954 120.200 -0.001 0.000 2.085 249 E HA -0.316 4.031 4.350 -0.006 0.000 0.194 249 E C 1.447 178.038 176.600 -0.014 0.000 0.994 249 E CA 1.159 57.562 56.400 0.004 0.000 0.801 249 E CB 0.003 29.701 29.700 -0.002 0.000 0.743 249 E HN 0.516 nan 8.360 nan 0.000 0.453 250 E N 1.102 121.263 120.200 -0.064 0.000 2.051 250 E HA -0.216 4.131 4.350 -0.006 0.000 0.192 250 E C 2.141 178.788 176.600 0.079 0.000 0.991 250 E CA 1.328 57.693 56.400 -0.057 0.000 0.799 250 E CB -0.207 29.434 29.700 -0.098 0.000 0.748 250 E HN 0.378 nan 8.360 nan 0.000 0.449 251 A N 0.982 123.839 122.820 0.063 0.000 1.898 251 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 251 A C 1.820 179.478 177.584 0.122 0.000 1.181 251 A CA 1.805 53.895 52.037 0.088 0.000 0.620 251 A CB -0.506 18.527 19.000 0.055 0.000 0.819 251 A HN 0.278 nan 8.150 nan 0.000 0.442 252 D N 0.080 120.541 120.400 0.100 0.000 2.144 252 D HA -0.028 4.609 4.640 -0.006 0.000 0.199 252 D C 2.221 178.633 176.300 0.188 0.000 0.984 252 D CA 1.423 55.504 54.000 0.135 0.000 0.834 252 D CB -0.370 40.483 40.800 0.087 0.000 0.955 252 D HN 0.415 nan 8.370 nan 0.000 0.465 253 A N 0.619 123.530 122.820 0.152 0.000 1.877 253 A HA -0.121 4.196 4.320 -0.006 0.000 0.216 253 A C 2.353 180.030 177.584 0.156 0.000 1.186 253 A CA 0.955 53.089 52.037 0.162 0.000 0.620 253 A CB -0.833 18.288 19.000 0.201 0.000 0.822 253 A HN 0.222 nan 8.150 nan 0.000 0.443 254 L N -1.862 119.466 121.223 0.175 0.000 2.131 254 L HA -0.196 4.140 4.340 -0.006 0.000 0.210 254 L C 2.596 179.527 176.870 0.101 0.000 1.092 254 L CA 1.713 56.623 54.840 0.117 0.000 0.759 254 L CB -0.692 41.439 42.059 0.119 0.000 0.903 254 L HN 0.641 nan 8.230 nan 0.000 0.435 255 Y N 0.809 121.138 120.300 0.048 0.000 2.145 255 Y HA -0.289 4.258 4.550 -0.006 0.000 0.286 255 Y C 2.378 178.301 175.900 0.038 0.000 1.145 255 Y CA 1.662 59.785 58.100 0.039 0.000 1.148 255 Y CB -0.250 38.230 38.460 0.034 0.000 0.981 255 Y HN 0.041 nan 8.280 nan 0.000 0.507 256 L N 0.156 121.344 121.223 -0.059 0.000 2.046 256 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 256 L C 2.475 179.261 176.870 -0.141 0.000 1.077 256 L CA 1.900 56.662 54.840 -0.130 0.000 0.747 256 L CB -1.041 41.048 42.059 0.050 0.000 0.896 256 L HN 0.245 nan 8.230 nan 0.000 0.432 257 I N -0.570 119.958 120.570 -0.069 0.000 2.252 257 I HA -0.194 3.973 4.170 -0.006 0.000 0.245 257 I C 2.605 178.720 176.117 -0.005 0.000 1.102 257 I CA 1.229 62.505 61.300 -0.039 0.000 1.385 257 I CB -1.232 36.743 38.000 -0.042 0.000 1.064 257 I HN 0.436 nan 8.210 nan 0.000 0.414 258 E N -0.149 120.015 120.200 -0.061 0.000 2.085 258 E HA -0.248 4.099 4.350 -0.006 0.000 0.194 258 E C 2.328 178.873 176.600 -0.092 0.000 0.994 258 E CA 1.413 57.781 56.400 -0.054 0.000 0.801 258 E CB -0.169 29.491 29.700 -0.067 0.000 0.743 258 E HN 0.554 nan 8.360 nan 0.000 0.453 259 E N 0.650 120.711 120.200 -0.232 0.000 2.051 259 E HA -0.164 4.183 4.350 -0.006 0.000 0.192 259 E C 2.301 178.854 176.600 -0.080 0.000 0.991 259 E CA 0.761 57.033 56.400 -0.213 0.000 0.799 259 E CB -0.244 29.234 29.700 -0.371 0.000 0.748 259 E HN 0.308 nan 8.360 nan 0.000 0.449 260 L N 0.505 121.707 121.223 -0.036 0.000 2.083 260 L HA -0.160 4.177 4.340 -0.006 0.000 0.209 260 L C 2.552 179.508 176.870 0.144 0.000 1.083 260 L CA 1.122 55.994 54.840 0.054 0.000 0.752 260 L CB -0.561 41.538 42.059 0.068 0.000 0.899 260 L HN 0.054 nan 8.230 nan 0.000 0.433 261 A N 0.302 123.231 122.820 0.180 0.000 1.940 261 A HA -0.233 4.084 4.320 -0.006 0.000 0.219 261 A C 2.297 179.896 177.584 0.024 0.000 1.176 261 A CA 1.733 53.842 52.037 0.119 0.000 0.631 261 A CB -0.374 18.718 19.000 0.153 0.000 0.814 261 A HN 0.366 nan 8.150 nan 0.000 0.446 262 K N -0.884 119.522 120.400 0.010 0.000 2.209 262 K HA -0.126 4.191 4.320 -0.006 0.000 0.204 262 K C 1.905 178.486 176.600 -0.033 0.000 1.048 262 K CA 1.398 57.670 56.287 -0.024 0.000 0.940 262 K CB -0.116 32.366 32.500 -0.029 0.000 0.729 262 K HN 0.228 nan 8.250 nan 0.000 0.451 263 R N -0.214 120.275 120.500 -0.018 0.000 2.276 263 R HA 0.035 4.372 4.340 -0.006 0.000 0.203 263 R C 0.958 177.236 176.300 -0.037 0.000 1.017 263 R CA 0.732 56.818 56.100 -0.023 0.000 1.010 263 R CB -0.216 30.075 30.300 -0.014 0.000 0.900 263 R HN 0.380 nan 8.270 nan 0.000 0.469 264 G N 0.870 109.638 108.800 -0.054 0.000 2.221 264 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.265 264 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.265 264 G C 0.408 175.265 174.900 -0.071 0.000 1.041 264 G CA 0.361 45.405 45.100 -0.093 0.000 0.807 264 G HN 0.299 nan 8.290 nan 0.000 0.502 265 I N -3.206 117.356 120.570 -0.013 0.000 2.945 265 I HA 0.816 4.983 4.170 -0.006 0.000 0.292 265 I C 1.817 177.970 176.117 0.060 0.000 1.093 265 I CA 0.129 61.436 61.300 0.010 0.000 1.336 265 I CB 0.217 38.241 38.000 0.041 0.000 1.435 265 I HN 1.241 nan 8.210 nan 0.000 0.593 266 A N 2.252 125.075 122.820 0.005 0.000 1.902 266 A HA 0.174 4.490 4.320 -0.006 0.000 0.217 266 A C 0.851 178.608 177.584 0.289 0.000 1.181 266 A CA 2.045 54.123 52.037 0.068 0.000 0.623 266 A CB -0.673 18.332 19.000 0.008 0.000 0.818 266 A HN 1.894 nan 8.150 nan 0.000 0.443 267 Y N -4.590 115.835 120.300 0.207 0.000 2.641 267 Y HA 0.637 5.184 4.550 -0.005 0.000 0.333 267 Y C -1.562 174.334 175.900 -0.006 0.000 1.174 267 Y CA -2.302 55.925 58.100 0.212 0.000 1.057 267 Y CB 0.608 39.120 38.460 0.088 0.000 1.322 267 Y HN 0.091 nan 8.280 nan 0.000 0.457 268 L N 3.530 124.770 121.223 0.029 0.000 2.319 268 L HA 0.501 4.838 4.340 -0.006 0.000 0.281 268 L C -1.362 175.528 176.870 0.033 0.000 1.005 268 L CA -0.344 54.317 54.840 -0.298 0.000 0.828 268 L CB 1.069 42.476 42.059 -1.085 0.000 1.227 268 L HN 0.934 nan 8.230 nan 0.000 0.415 269 H N 6.340 125.427 119.070 0.029 0.000 2.581 269 H HA 0.463 5.016 4.556 -0.005 0.000 0.308 269 H C -1.003 174.282 175.328 -0.072 0.000 1.040 269 H CA -0.973 55.070 56.048 -0.008 0.000 1.231 269 H CB 0.906 30.730 29.762 0.103 0.000 1.396 269 H HN 0.541 nan 8.280 nan 0.000 0.467 270 M N 4.069 123.753 119.600 0.141 0.000 2.080 270 M HA 0.088 4.565 4.480 -0.006 0.000 0.350 270 M C 0.064 176.368 176.300 0.007 0.000 1.173 270 M CA -0.344 54.989 55.300 0.056 0.000 1.052 270 M CB 1.456 34.154 32.600 0.164 0.000 1.577 270 M HN 0.423 nan 8.290 nan 0.000 0.455 271 S N 2.828 118.460 115.700 -0.114 0.000 2.400 271 S HA 0.169 4.636 4.470 -0.006 0.000 0.295 271 S C 0.897 175.557 174.600 0.100 0.000 1.113 271 S CA -0.365 57.809 58.200 -0.043 0.000 1.064 271 S CB 0.301 63.417 63.200 -0.139 0.000 0.990 271 S HN 0.707 nan 8.310 nan 0.000 0.502 272 E N 2.586 122.853 120.200 0.111 0.000 2.122 272 E HA 0.042 4.389 4.350 -0.006 0.000 0.190 272 E C 0.661 177.448 176.600 0.311 0.000 0.977 272 E CA 0.407 56.791 56.400 -0.026 0.000 0.820 272 E CB 0.345 29.774 29.700 -0.451 0.000 0.770 272 E HN 0.608 nan 8.360 nan 0.000 0.462 273 T N -0.336 114.416 114.554 0.330 0.000 2.900 273 T HA 0.191 4.537 4.350 -0.006 0.000 0.303 273 T C -1.512 173.304 174.700 0.194 0.000 1.142 273 T CA -0.932 61.281 62.100 0.188 0.000 1.007 273 T CB 1.871 70.772 68.868 0.055 0.000 1.156 273 T HN -0.086 nan 8.240 nan 0.000 0.490 274 D N 1.429 121.702 120.400 -0.210 0.000 2.361 274 D HA 0.220 4.856 4.640 -0.006 0.000 0.239 274 D C 1.702 178.011 176.300 0.015 0.000 1.200 274 D CA -0.206 53.732 54.000 -0.103 0.000 0.915 274 D CB 0.578 41.198 40.800 -0.300 0.000 1.170 274 D HN 0.509 nan 8.370 nan 0.000 0.444 275 L N 1.722 122.979 121.223 0.057 0.000 2.187 275 L HA -0.159 4.178 4.340 -0.006 0.000 0.213 275 L C 2.062 178.961 176.870 0.048 0.000 1.100 275 L CA 1.227 56.112 54.840 0.075 0.000 0.765 275 L CB -0.452 41.669 42.059 0.103 0.000 0.904 275 L HN 0.500 nan 8.230 nan 0.000 0.437 276 A N -0.494 122.335 122.820 0.016 0.000 2.238 276 A HA 0.411 4.728 4.320 -0.006 0.000 0.208 276 A C 1.144 178.719 177.584 -0.015 0.000 1.177 276 A CA 0.734 52.774 52.037 0.005 0.000 0.804 276 A CB -0.269 18.729 19.000 -0.004 0.000 0.823 276 A HN 0.476 nan 8.150 nan 0.000 0.482 277 G N -3.083 105.699 108.800 -0.031 0.000 2.541 277 G HA2 0.498 4.455 3.960 -0.006 0.000 0.686 277 G HA3 0.498 4.455 3.960 -0.006 0.000 0.686 277 G C -0.105 174.752 174.900 -0.072 0.000 1.286 277 G CA -0.498 44.584 45.100 -0.031 0.000 0.894 277 G HN 1.888 nan 8.290 nan 0.000 0.575 278 G N -0.959 107.814 108.800 -0.045 0.000 2.495 278 G HA2 0.678 4.635 3.960 -0.006 0.000 0.294 278 G HA3 0.678 4.635 3.960 -0.006 0.000 0.294 278 G C -1.006 173.898 174.900 0.006 0.000 1.397 278 G CA -0.495 44.579 45.100 -0.044 0.000 0.790 278 G HN 0.711 nan 8.290 nan 0.000 0.486 279 K N 1.573 121.989 120.400 0.027 0.000 2.298 279 K HA 0.394 4.711 4.320 -0.006 0.000 0.280 279 K C -1.925 174.734 176.600 0.099 0.000 1.032 279 K CA -0.953 55.362 56.287 0.046 0.000 0.958 279 K CB 0.778 33.299 32.500 0.035 0.000 0.978 279 K HN 0.307 nan 8.250 nan 0.000 0.472 280 P HA -0.030 nan 4.420 nan 0.000 0.271 280 P C -0.880 176.570 177.300 0.250 0.000 1.218 280 P CA -0.142 63.027 63.100 0.115 0.000 0.780 280 P CB 0.332 32.062 31.700 0.049 0.000 0.901 281 Y N 0.505 120.845 120.300 0.067 0.000 2.610 281 Y HA 0.044 4.590 4.550 -0.006 0.000 0.332 281 Y C 1.663 177.628 175.900 0.109 0.000 1.201 281 Y CA -0.605 57.571 58.100 0.126 0.000 1.465 281 Y CB -0.196 38.401 38.460 0.228 0.000 1.283 281 Y HN 0.339 nan 8.280 nan 0.000 0.563 282 S N 1.863 117.706 115.700 0.239 0.000 2.585 282 S HA 0.119 4.585 4.470 -0.006 0.000 0.273 282 S C 0.897 175.611 174.600 0.191 0.000 1.339 282 S CA -0.652 57.649 58.200 0.169 0.000 1.028 282 S CB 0.985 64.257 63.200 0.119 0.000 0.906 282 S HN 0.727 nan 8.310 nan 0.000 0.528 283 E N 1.510 121.784 120.200 0.123 0.000 2.150 283 E HA -0.121 4.226 4.350 -0.006 0.000 0.193 283 E C 2.349 178.998 176.600 0.081 0.000 0.985 283 E CA 1.050 57.508 56.400 0.096 0.000 0.814 283 E CB -0.436 29.300 29.700 0.060 0.000 0.752 283 E HN 0.853 nan 8.360 nan 0.000 0.466 284 A N 1.236 124.106 122.820 0.085 0.000 1.892 284 A HA -0.234 4.083 4.320 -0.006 0.000 0.218 284 A C 1.979 179.619 177.584 0.094 0.000 1.188 284 A CA 1.484 53.565 52.037 0.075 0.000 0.631 284 A CB -0.758 18.288 19.000 0.076 0.000 0.822 284 A HN 0.371 nan 8.150 nan 0.000 0.447 285 F N 0.475 120.416 119.950 -0.015 0.000 2.206 285 F HA -0.052 4.472 4.527 -0.006 0.000 0.298 285 F C 2.333 178.115 175.800 -0.030 0.000 1.090 285 F CA 1.414 59.381 58.000 -0.056 0.000 1.323 285 F CB -0.260 38.656 39.000 -0.139 0.000 1.028 285 F HN 0.105 nan 8.300 nan 0.000 0.492 286 R N -0.073 120.403 120.500 -0.039 0.000 2.105 286 R HA -0.186 4.151 4.340 -0.006 0.000 0.239 286 R C 2.222 178.437 176.300 -0.141 0.000 1.135 286 R CA 1.629 57.674 56.100 -0.092 0.000 0.967 286 R CB -0.545 29.798 30.300 0.073 0.000 0.861 286 R HN 0.401 nan 8.270 nan 0.000 0.442 287 Q N 0.629 120.378 119.800 -0.084 0.000 2.123 287 Q HA -0.092 4.244 4.340 -0.006 0.000 0.199 287 Q C 1.894 177.826 176.000 -0.113 0.000 0.966 287 Q CA 1.205 56.964 55.803 -0.073 0.000 0.845 287 Q CB 0.034 28.755 28.738 -0.030 0.000 0.907 287 Q HN 0.356 nan 8.270 nan 0.000 0.439 288 K N 0.004 120.313 120.400 -0.151 0.000 2.097 288 K HA -0.096 4.220 4.320 -0.006 0.000 0.206 288 K C 2.172 178.631 176.600 -0.234 0.000 1.049 288 K CA 1.156 57.346 56.287 -0.162 0.000 0.933 288 K CB -0.026 32.397 32.500 -0.129 0.000 0.717 288 K HN -0.010 nan 8.250 nan 0.000 0.442 289 V N 1.305 120.979 119.914 -0.401 0.000 2.295 289 V HA -0.220 3.897 4.120 -0.006 0.000 0.246 289 V C 2.399 178.396 176.094 -0.161 0.000 1.049 289 V CA 1.478 63.578 62.300 -0.333 0.000 1.024 289 V CB -0.436 31.108 31.823 -0.466 0.000 0.648 289 V HN 0.280 nan 8.190 nan 0.000 0.447 290 R N 0.696 121.112 120.500 -0.139 0.000 2.091 290 R HA -0.194 4.143 4.340 -0.006 0.000 0.238 290 R C 2.296 178.525 176.300 -0.119 0.000 1.136 290 R CA 2.105 58.154 56.100 -0.086 0.000 0.959 290 R CB -0.539 29.718 30.300 -0.071 0.000 0.856 290 R HN 0.867 nan 8.270 nan 0.000 0.437 291 E N -0.537 119.591 120.200 -0.119 0.000 2.427 291 E HA -0.113 4.233 4.350 -0.006 0.000 0.196 291 E C 1.490 177.985 176.600 -0.174 0.000 1.028 291 E CA 0.579 56.903 56.400 -0.126 0.000 0.864 291 E CB -0.055 29.605 29.700 -0.067 0.000 0.813 291 E HN 0.235 nan 8.360 nan 0.000 0.514 292 R N -0.620 119.790 120.500 -0.150 0.000 2.254 292 R HA 0.197 4.534 4.340 -0.006 0.000 0.195 292 R C -0.336 175.889 176.300 -0.126 0.000 0.957 292 R CA 0.110 56.148 56.100 -0.103 0.000 1.024 292 R CB 0.350 30.625 30.300 -0.040 0.000 0.952 292 R HN 0.077 nan 8.270 nan 0.000 0.484 293 F N -0.063 119.659 119.950 -0.379 0.000 2.529 293 F HA 0.260 4.784 4.527 -0.006 0.000 0.320 293 F C 0.084 175.626 175.800 -0.430 0.000 1.118 293 F CA -1.033 56.785 58.000 -0.302 0.000 0.915 293 F CB 1.380 40.293 39.000 -0.145 0.000 1.161 293 F HN -0.053 nan 8.300 nan 0.000 0.445 294 H N 2.865 121.530 119.070 -0.675 0.000 2.594 294 H HA 0.371 4.924 4.556 -0.006 0.000 0.279 294 H C 0.939 175.989 175.328 -0.464 0.000 1.042 294 H CA 0.182 55.970 56.048 -0.433 0.000 1.177 294 H CB 0.382 29.958 29.762 -0.310 0.000 1.524 294 H HN 0.635 nan 8.280 nan 0.000 0.537 295 G N -0.093 108.261 108.800 -0.742 0.000 2.828 295 G HA2 0.393 4.350 3.960 -0.006 0.000 0.244 295 G HA3 0.393 4.350 3.960 -0.006 0.000 0.244 295 G C -0.597 174.419 174.900 0.193 0.000 1.365 295 G CA -0.613 44.361 45.100 -0.210 0.000 1.041 295 G HN 0.067 nan 8.290 nan 0.000 0.560 296 V N 0.041 120.126 119.914 0.285 0.000 2.655 296 V HA 0.241 4.358 4.120 -0.006 0.000 0.300 296 V C 0.110 176.351 176.094 0.246 0.000 1.044 296 V CA 0.017 62.444 62.300 0.212 0.000 1.095 296 V CB 1.039 32.950 31.823 0.147 0.000 0.952 296 V HN 0.385 nan 8.190 nan 0.000 0.485 297 I N 5.059 125.674 120.570 0.075 0.000 2.389 297 I HA 0.436 4.603 4.170 -0.006 0.000 0.288 297 I C -0.030 175.993 176.117 -0.156 0.000 0.999 297 I CA -0.534 60.756 61.300 -0.017 0.000 1.129 297 I CB 1.381 39.380 38.000 -0.003 0.000 1.288 297 I HN 0.503 nan 8.210 nan 0.000 0.444 298 I N 3.669 124.109 120.570 -0.218 0.000 2.354 298 I HA 0.801 4.967 4.170 -0.006 0.000 0.292 298 I C 0.917 176.867 176.117 -0.278 0.000 0.989 298 I CA -0.637 60.414 61.300 -0.415 0.000 1.188 298 I CB 1.282 38.863 38.000 -0.697 0.000 1.342 298 I HN 0.887 nan 8.210 nan 0.000 0.457 299 G N 2.930 111.484 108.800 -0.411 0.000 2.389 299 G HA2 0.835 4.792 3.960 -0.006 0.000 0.328 299 G HA3 0.835 4.792 3.960 -0.006 0.000 0.328 299 G C -0.526 173.989 174.900 -0.642 0.000 1.133 299 G CA -0.260 44.606 45.100 -0.390 0.000 0.891 299 G HN 1.290 nan 8.290 nan 0.000 0.485 300 A N -0.229 122.426 122.820 -0.274 0.000 2.594 300 A HA 0.976 5.292 4.320 -0.006 0.000 0.295 300 A C -0.085 177.590 177.584 0.152 0.000 1.071 300 A CA -0.080 51.867 52.037 -0.150 0.000 0.685 300 A CB 1.595 20.640 19.000 0.075 0.000 1.285 300 A HN 2.538 nan 8.150 nan 0.000 0.405 301 G N -0.180 108.759 108.800 0.231 0.000 2.673 301 G HA2 0.562 4.518 3.960 -0.006 0.000 0.566 301 G HA3 0.562 4.518 3.960 -0.006 0.000 0.566 301 G C 0.622 175.656 174.900 0.224 0.000 1.170 301 G CA 0.852 46.084 45.100 0.219 0.000 1.242 301 G HN 2.636 nan 8.290 nan 0.000 0.568 302 A N 0.379 123.320 122.820 0.202 0.000 2.799 302 A HA -0.194 4.123 4.320 -0.006 0.000 0.287 302 A C 0.690 178.378 177.584 0.173 0.000 1.484 302 A CA 1.636 53.772 52.037 0.165 0.000 0.813 302 A CB -2.153 16.900 19.000 0.089 0.000 1.009 302 A HN 2.051 nan 8.150 nan 0.000 0.545 303 Y N 0.911 121.249 120.300 0.064 0.000 2.597 303 Y HA 0.351 4.897 4.550 -0.006 0.000 0.336 303 Y C 1.681 177.734 175.900 0.255 0.000 1.216 303 Y CA 1.332 59.479 58.100 0.079 0.000 1.463 303 Y CB 0.566 38.962 38.460 -0.105 0.000 1.303 303 Y HN 0.642 nan 8.280 nan 0.000 0.576 304 T N -1.112 113.619 114.554 0.294 0.000 2.944 304 T HA 0.597 4.943 4.350 -0.006 0.000 0.284 304 T C 1.124 176.033 174.700 0.348 0.000 1.010 304 T CA -0.442 61.820 62.100 0.269 0.000 1.025 304 T CB 1.589 70.521 68.868 0.106 0.000 1.079 304 T HN 0.698 nan 8.240 nan 0.000 0.516 305 A N 0.709 123.673 122.820 0.240 0.000 1.940 305 A HA -0.089 4.227 4.320 -0.006 0.000 0.219 305 A C 2.118 179.783 177.584 0.135 0.000 1.176 305 A CA 1.904 54.066 52.037 0.208 0.000 0.631 305 A CB -1.108 17.946 19.000 0.089 0.000 0.814 305 A HN 0.936 nan 8.150 nan 0.000 0.446 306 E N -0.189 120.068 120.200 0.093 0.000 2.051 306 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 306 E C 2.057 178.685 176.600 0.047 0.000 0.991 306 E CA 1.580 58.013 56.400 0.056 0.000 0.799 306 E CB -0.198 29.522 29.700 0.034 0.000 0.748 306 E HN 0.672 nan 8.360 nan 0.000 0.449 307 K N 0.310 120.735 120.400 0.042 0.000 2.057 307 K HA -0.127 4.190 4.320 -0.006 0.000 0.207 307 K C 2.092 178.735 176.600 0.072 0.000 1.049 307 K CA 1.242 57.517 56.287 -0.020 0.000 0.931 307 K CB -0.154 32.235 32.500 -0.185 0.000 0.714 307 K HN 0.147 nan 8.250 nan 0.000 0.440 308 A N 1.716 124.665 122.820 0.214 0.000 1.883 308 A HA -0.185 4.132 4.320 -0.006 0.000 0.217 308 A C 1.965 179.579 177.584 0.050 0.000 1.186 308 A CA 1.639 53.794 52.037 0.196 0.000 0.624 308 A CB -0.497 18.589 19.000 0.142 0.000 0.822 308 A HN 0.362 nan 8.150 nan 0.000 0.444 309 E N -0.145 120.072 120.200 0.029 0.000 2.051 309 E HA -0.224 4.123 4.350 -0.006 0.000 0.192 309 E C 1.749 178.349 176.600 -0.000 0.000 0.991 309 E CA 1.580 57.974 56.400 -0.010 0.000 0.799 309 E CB -0.513 29.187 29.700 0.001 0.000 0.748 309 E HN 0.735 nan 8.360 nan 0.000 0.449 310 D N 0.479 120.887 120.400 0.013 0.000 2.116 310 D HA -0.148 4.488 4.640 -0.006 0.000 0.193 310 D C 2.099 178.404 176.300 0.008 0.000 0.998 310 D CA 1.127 55.132 54.000 0.008 0.000 0.836 310 D CB -0.121 40.680 40.800 0.003 0.000 0.951 310 D HN 0.088 nan 8.370 nan 0.000 0.449 311 L N -0.342 120.895 121.223 0.022 0.000 2.179 311 L HA -0.050 4.287 4.340 -0.006 0.000 0.208 311 L C 2.701 179.572 176.870 0.002 0.000 1.096 311 L CA 0.245 55.101 54.840 0.027 0.000 0.779 311 L CB -0.234 41.868 42.059 0.072 0.000 0.922 311 L HN 0.093 nan 8.230 nan 0.000 0.443 312 I N 0.157 120.715 120.570 -0.020 0.000 2.226 312 I HA -0.139 4.028 4.170 -0.006 0.000 0.245 312 I C 2.794 178.890 176.117 -0.035 0.000 1.100 312 I CA 1.255 62.524 61.300 -0.051 0.000 1.374 312 I CB -1.957 35.988 38.000 -0.091 0.000 1.057 312 I HN 0.486 nan 8.210 nan 0.000 0.413 313 G N 0.148 108.933 108.800 -0.024 0.000 2.440 313 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.218 313 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.218 313 G C 1.651 176.545 174.900 -0.010 0.000 1.154 313 G CA 0.628 45.718 45.100 -0.015 0.000 0.767 313 G HN 0.519 nan 8.290 nan 0.000 0.552 314 K N 0.066 120.463 120.400 -0.006 0.000 2.555 314 K HA 0.199 4.516 4.320 -0.006 0.000 0.193 314 K C 1.635 178.232 176.600 -0.006 0.000 1.032 314 K CA 0.385 56.671 56.287 -0.002 0.000 1.004 314 K CB 0.019 32.522 32.500 0.004 0.000 0.804 314 K HN 0.357 nan 8.250 nan 0.000 0.496 315 G N 1.099 109.891 108.800 -0.013 0.000 2.153 315 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.252 315 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.252 315 G C 0.577 175.466 174.900 -0.017 0.000 0.994 315 G CA 0.176 45.265 45.100 -0.017 0.000 0.698 315 G HN 0.270 nan 8.290 nan 0.000 0.521 316 L N -0.435 120.781 121.223 -0.012 0.000 2.298 316 L HA 0.334 4.671 4.340 -0.006 0.000 0.209 316 L C 1.708 178.571 176.870 -0.012 0.000 1.084 316 L CA 1.162 55.998 54.840 -0.007 0.000 0.816 316 L CB -0.018 42.049 42.059 0.014 0.000 0.967 316 L HN 0.579 nan 8.230 nan 0.000 0.460 317 I N -5.779 114.775 120.570 -0.026 0.000 3.042 317 I HA 0.467 4.634 4.170 -0.006 0.000 0.310 317 I C -0.139 175.917 176.117 -0.101 0.000 1.117 317 I CA -0.807 60.455 61.300 -0.063 0.000 1.003 317 I CB 1.568 39.523 38.000 -0.075 0.000 1.228 317 I HN -0.059 nan 8.210 nan 0.000 0.443 318 D N 0.980 121.290 120.400 -0.150 0.000 2.422 318 D HA 0.540 5.177 4.640 -0.006 0.000 0.218 318 D C 0.738 176.852 176.300 -0.310 0.000 1.047 318 D CA 1.332 55.226 54.000 -0.176 0.000 0.885 318 D CB 1.470 42.196 40.800 -0.123 0.000 1.035 318 D HN 1.030 nan 8.370 nan 0.000 0.502 319 A N 0.336 122.879 122.820 -0.461 0.000 2.610 319 A HA 0.565 4.882 4.320 -0.006 0.000 0.291 319 A C -1.723 175.392 177.584 -0.782 0.000 1.086 319 A CA -0.607 50.974 52.037 -0.759 0.000 0.677 319 A CB 2.127 20.293 19.000 -1.391 0.000 1.278 319 A HN -0.061 nan 8.150 nan 0.000 0.414 320 V N 0.231 119.624 119.914 -0.868 0.000 2.656 320 V HA 0.805 4.921 4.120 -0.006 0.000 0.307 320 V C -0.142 175.448 176.094 -0.840 0.000 1.051 320 V CA 0.071 61.802 62.300 -0.948 0.000 0.893 320 V CB 1.499 32.697 31.823 -1.042 0.000 0.999 320 V HN 2.039 nan 8.190 nan 0.000 0.426 321 A N 6.560 128.958 122.820 -0.704 0.000 2.260 321 A HA 0.818 5.134 4.320 -0.006 0.000 0.314 321 A C -0.975 176.401 177.584 -0.346 0.000 1.257 321 A CA -0.316 51.523 52.037 -0.331 0.000 0.871 321 A CB 0.187 19.102 19.000 -0.140 0.000 1.166 321 A HN 0.740 nan 8.150 nan 0.000 0.522 322 F N 2.023 122.036 119.950 0.105 0.000 2.420 322 F HA 0.532 5.055 4.527 -0.006 0.000 0.342 322 F C 1.318 177.229 175.800 0.185 0.000 1.113 322 F CA 0.462 58.541 58.000 0.131 0.000 1.059 322 F CB 2.027 41.097 39.000 0.116 0.000 1.128 322 F HN 0.665 nan 8.300 nan 0.000 0.475 323 G N 2.556 111.527 108.800 0.285 0.000 2.680 323 G HA2 0.009 3.966 3.960 -0.006 0.000 0.224 323 G HA3 0.009 3.966 3.960 -0.006 0.000 0.224 323 G C 1.452 176.407 174.900 0.092 0.000 1.454 323 G CA -0.179 45.021 45.100 0.166 0.000 0.900 323 G HN 0.535 nan 8.290 nan 0.000 0.570 324 R N 0.628 121.143 120.500 0.025 0.000 2.120 324 R HA -0.027 4.309 4.340 -0.006 0.000 0.234 324 R C 2.067 178.335 176.300 -0.052 0.000 1.123 324 R CA 1.399 57.452 56.100 -0.077 0.000 0.975 324 R CB -0.156 30.149 30.300 0.008 0.000 0.866 324 R HN 0.266 nan 8.270 nan 0.000 0.446 325 D N -0.280 120.112 120.400 -0.013 0.000 2.144 325 D HA -0.172 4.464 4.640 -0.006 0.000 0.199 325 D C 1.542 177.707 176.300 -0.224 0.000 0.984 325 D CA 1.248 55.164 54.000 -0.140 0.000 0.834 325 D CB -0.162 40.496 40.800 -0.237 0.000 0.955 325 D HN 0.214 nan 8.370 nan 0.000 0.465 326 Y N 1.004 121.255 120.300 -0.081 0.000 2.200 326 Y HA -0.180 4.367 4.550 -0.005 0.000 0.290 326 Y C 2.657 178.450 175.900 -0.179 0.000 1.137 326 Y CA 0.357 58.395 58.100 -0.104 0.000 1.163 326 Y CB -0.619 37.823 38.460 -0.031 0.000 0.988 326 Y HN -0.136 nan 8.280 nan 0.000 0.518 327 I N -0.689 119.856 120.570 -0.041 0.000 2.145 327 I HA -0.356 3.811 4.170 -0.006 0.000 0.244 327 I C 2.469 178.273 176.117 -0.521 0.000 1.075 327 I CA 1.429 62.641 61.300 -0.147 0.000 1.332 327 I CB -1.784 36.052 38.000 -0.273 0.000 1.033 327 I HN 0.435 nan 8.210 nan 0.000 0.410 328 A N -1.038 121.375 122.820 -0.678 0.000 2.238 328 A HA 0.150 4.467 4.320 -0.006 0.000 0.210 328 A C 0.843 178.077 177.584 -0.584 0.000 1.179 328 A CA 0.216 51.500 52.037 -1.256 0.000 0.827 328 A CB -0.146 18.489 19.000 -0.608 0.000 0.856 328 A HN 0.622 nan 8.150 nan 0.000 0.488 329 N N 0.252 118.746 118.700 -0.343 0.000 2.648 329 N HA 0.184 4.921 4.740 -0.006 0.000 0.261 329 N C -2.627 172.788 175.510 -0.160 0.000 1.138 329 N CA -0.978 51.944 53.050 -0.214 0.000 0.804 329 N CB 1.953 40.281 38.487 -0.265 0.000 1.237 329 N HN 0.041 nan 8.380 nan 0.000 0.532 330 P HA -0.100 nan 4.420 nan 0.000 0.218 330 P C 0.276 177.604 177.300 0.047 0.000 1.149 330 P CA 1.348 64.458 63.100 0.018 0.000 0.817 330 P CB 0.227 31.930 31.700 0.004 0.000 0.785 331 D N -0.377 120.012 120.400 -0.018 0.000 2.706 331 D HA 0.016 4.652 4.640 -0.006 0.000 0.236 331 D C 1.454 177.699 176.300 -0.092 0.000 1.231 331 D CA -0.619 53.368 54.000 -0.021 0.000 0.828 331 D CB -0.611 40.178 40.800 -0.019 0.000 1.015 331 D HN -0.046 nan 8.370 nan 0.000 0.484 332 L N 0.308 121.394 121.223 -0.227 0.000 2.081 332 L HA -0.221 4.116 4.340 -0.006 0.000 0.212 332 L C 1.949 178.717 176.870 -0.170 0.000 1.080 332 L CA 1.483 56.106 54.840 -0.362 0.000 0.754 332 L CB -0.355 41.185 42.059 -0.865 0.000 0.893 332 L HN 0.054 nan 8.230 nan 0.000 0.433 333 V N -0.237 119.661 119.914 -0.027 0.000 2.261 333 V HA -0.321 3.796 4.120 -0.006 0.000 0.246 333 V C 2.771 178.876 176.094 0.018 0.000 1.047 333 V CA 1.769 64.144 62.300 0.126 0.000 1.015 333 V CB -1.324 30.616 31.823 0.196 0.000 0.642 333 V HN 0.622 nan 8.190 nan 0.000 0.446 334 A N -0.150 122.648 122.820 -0.037 0.000 1.948 334 A HA -0.268 4.048 4.320 -0.006 0.000 0.220 334 A C 2.348 179.863 177.584 -0.116 0.000 1.177 334 A CA 2.131 54.111 52.037 -0.096 0.000 0.636 334 A CB -0.509 18.453 19.000 -0.064 0.000 0.815 334 A HN 0.557 nan 8.150 nan 0.000 0.449 335 R N -0.771 119.671 120.500 -0.096 0.000 2.090 335 R HA 0.110 4.446 4.340 -0.006 0.000 0.228 335 R C 2.003 178.252 176.300 -0.085 0.000 1.110 335 R CA 1.109 57.152 56.100 -0.095 0.000 0.973 335 R CB -0.379 29.857 30.300 -0.107 0.000 0.869 335 R HN 0.490 nan 8.270 nan 0.000 0.440 336 L N 0.437 121.627 121.223 -0.056 0.000 2.093 336 L HA -0.160 4.176 4.340 -0.006 0.000 0.208 336 L C 2.662 179.556 176.870 0.040 0.000 1.085 336 L CA 1.244 56.113 54.840 0.048 0.000 0.755 336 L CB -0.357 41.806 42.059 0.173 0.000 0.904 336 L HN 0.278 nan 8.230 nan 0.000 0.435 337 Q N 0.509 120.147 119.800 -0.269 0.000 2.079 337 Q HA -0.193 4.144 4.340 -0.006 0.000 0.200 337 Q C 1.801 177.613 176.000 -0.313 0.000 0.974 337 Q CA 1.497 56.869 55.803 -0.718 0.000 0.840 337 Q CB 0.223 28.395 28.738 -0.943 0.000 0.898 337 Q HN 0.352 nan 8.270 nan 0.000 0.430 338 K N -0.091 120.190 120.400 -0.197 0.000 2.444 338 K HA 0.032 4.349 4.320 -0.006 0.000 0.193 338 K C -0.409 176.147 176.600 -0.073 0.000 1.024 338 K CA 0.034 56.249 56.287 -0.120 0.000 1.077 338 K CB 0.627 33.066 32.500 -0.101 0.000 0.833 338 K HN -0.020 nan 8.250 nan 0.000 0.517 339 K N -0.298 120.067 120.400 -0.059 0.000 3.077 339 K HA -0.204 4.113 4.320 -0.006 0.000 0.264 339 K C -0.313 176.265 176.600 -0.037 0.000 1.008 339 K CA 0.851 57.119 56.287 -0.032 0.000 0.740 339 K CB -2.623 29.868 32.500 -0.016 0.000 1.273 339 K HN 0.346 nan 8.250 nan 0.000 0.477 340 A N 0.578 123.369 122.820 -0.049 0.000 2.313 340 A HA 0.341 4.658 4.320 -0.006 0.000 0.261 340 A C 0.589 178.147 177.584 -0.042 0.000 1.090 340 A CA -0.327 51.684 52.037 -0.044 0.000 0.807 340 A CB 0.432 19.403 19.000 -0.049 0.000 1.055 340 A HN 0.324 nan 8.150 nan 0.000 0.492 341 E N -0.386 119.794 120.200 -0.033 0.000 2.392 341 E HA 0.370 4.717 4.350 -0.006 0.000 0.256 341 E C -0.738 175.838 176.600 -0.039 0.000 1.145 341 E CA -0.059 56.323 56.400 -0.030 0.000 0.929 341 E CB 0.526 30.216 29.700 -0.017 0.000 0.998 341 E HN 0.492 nan 8.360 nan 0.000 0.442 342 L N 1.775 122.974 121.223 -0.040 0.000 2.334 342 L HA 0.321 4.658 4.340 -0.006 0.000 0.270 342 L C 0.232 177.094 176.870 -0.012 0.000 1.018 342 L CA -1.144 53.666 54.840 -0.051 0.000 0.811 342 L CB 0.960 42.971 42.059 -0.080 0.000 1.271 342 L HN 0.402 nan 8.230 nan 0.000 0.443 343 N N 1.775 120.478 118.700 0.005 0.000 2.492 343 N HA 0.174 4.911 4.740 -0.006 0.000 0.260 343 N C -2.325 173.238 175.510 0.089 0.000 1.215 343 N CA -0.896 52.201 53.050 0.077 0.000 0.923 343 N CB 0.218 38.812 38.487 0.177 0.000 1.092 343 N HN 0.317 nan 8.380 nan 0.000 0.448 344 P HA 0.093 nan 4.420 nan 0.000 0.271 344 P C -0.439 176.993 177.300 0.220 0.000 1.218 344 P CA -0.065 63.106 63.100 0.119 0.000 0.780 344 P CB 0.713 32.467 31.700 0.090 0.000 0.901 345 Q N 1.418 121.327 119.800 0.182 0.000 2.306 345 Q HA 0.330 4.667 4.340 -0.006 0.000 0.241 345 Q C 0.114 176.247 176.000 0.222 0.000 0.948 345 Q CA -0.185 55.782 55.803 0.274 0.000 0.886 345 Q CB 0.973 29.864 28.738 0.256 0.000 1.227 345 Q HN 0.289 nan 8.270 nan 0.000 0.457 346 R N 2.302 122.967 120.500 0.275 0.000 2.587 346 R HA 0.199 4.535 4.340 -0.006 0.000 0.283 346 R C -2.014 174.116 176.300 -0.284 0.000 1.472 346 R CA -1.579 54.541 56.100 0.034 0.000 1.578 346 R CB 0.762 31.091 30.300 0.049 0.000 1.130 346 R HN 0.442 nan 8.270 nan 0.000 0.602 347 P HA -0.214 nan 4.420 nan 0.000 0.222 347 P C 0.983 177.812 177.300 -0.784 0.000 1.147 347 P CA 0.960 63.126 63.100 -1.556 0.000 0.790 347 P CB 0.280 31.441 31.700 -0.897 0.000 0.780 348 E N 0.422 120.414 120.200 -0.347 0.000 2.333 348 E HA -0.105 4.242 4.350 -0.006 0.000 0.198 348 E C 0.677 177.224 176.600 -0.087 0.000 1.007 348 E CA 1.358 57.663 56.400 -0.158 0.000 0.845 348 E CB -0.703 28.945 29.700 -0.087 0.000 0.766 348 E HN 0.327 nan 8.360 nan 0.000 0.507 349 S N -0.728 114.918 115.700 -0.089 0.000 2.664 349 S HA 0.228 4.695 4.470 -0.006 0.000 0.245 349 S C 0.878 175.562 174.600 0.141 0.000 1.019 349 S CA -0.719 57.497 58.200 0.027 0.000 0.996 349 S CB -0.365 62.858 63.200 0.038 0.000 0.878 349 S HN -0.028 nan 8.310 nan 0.000 0.493 350 F N 1.794 121.667 119.950 -0.129 0.000 2.146 350 F HA 0.210 4.734 4.527 -0.006 0.000 0.298 350 F C 0.366 175.884 175.800 -0.471 0.000 1.096 350 F CA -0.343 57.449 58.000 -0.347 0.000 1.275 350 F CB -0.714 37.924 39.000 -0.603 0.000 1.008 350 F HN 0.279 nan 8.300 nan 0.000 0.480 351 Y N -0.248 120.169 120.300 0.195 0.000 2.328 351 Y HA 0.548 5.095 4.550 -0.005 0.000 0.337 351 Y C 0.816 176.726 175.900 0.017 0.000 0.966 351 Y CA -0.866 57.282 58.100 0.081 0.000 1.136 351 Y CB 0.876 39.396 38.460 0.099 0.000 1.170 351 Y HN 0.274 nan 8.280 nan 0.000 0.470 352 G N 1.184 110.042 108.800 0.097 0.000 2.741 352 G HA2 0.319 4.275 3.960 -0.006 0.000 0.222 352 G HA3 0.319 4.275 3.960 -0.006 0.000 0.222 352 G C 0.274 175.144 174.900 -0.050 0.000 1.364 352 G CA -0.202 44.906 45.100 0.014 0.000 0.866 352 G HN 1.779 nan 8.290 nan 0.000 0.555 353 G N -1.864 106.907 108.800 -0.048 0.000 2.512 353 G HA2 0.462 4.419 3.960 -0.006 0.000 0.254 353 G HA3 0.462 4.419 3.960 -0.006 0.000 0.254 353 G C 1.343 176.182 174.900 -0.101 0.000 1.199 353 G CA 1.359 46.425 45.100 -0.057 0.000 0.941 353 G HN 2.732 nan 8.290 nan 0.000 0.569 354 G N -2.537 106.214 108.800 -0.083 0.000 3.291 354 G HA2 0.738 4.695 3.960 -0.006 0.000 0.173 354 G HA3 0.738 4.695 3.960 -0.006 0.000 0.173 354 G C 1.322 176.210 174.900 -0.020 0.000 1.099 354 G CA 1.433 46.490 45.100 -0.072 0.000 0.794 354 G HN 1.925 nan 8.290 nan 0.000 0.651 355 A N -0.653 122.196 122.820 0.048 0.000 1.969 355 A HA 0.187 4.503 4.320 -0.006 0.000 0.218 355 A C 1.209 178.857 177.584 0.107 0.000 1.169 355 A CA 1.366 53.480 52.037 0.128 0.000 0.635 355 A CB -0.523 18.529 19.000 0.085 0.000 0.810 355 A HN 0.538 nan 8.150 nan 0.000 0.445 356 E N -0.449 119.775 120.200 0.040 0.000 2.417 356 E HA 0.326 4.673 4.350 -0.006 0.000 0.261 356 E C 1.035 177.645 176.600 0.016 0.000 1.000 356 E CA 0.548 56.948 56.400 -0.000 0.000 0.919 356 E CB -0.101 29.587 29.700 -0.020 0.000 0.955 356 E HN 0.700 nan 8.360 nan 0.000 0.455 357 G N 3.432 112.202 108.800 -0.050 0.000 2.153 357 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.252 357 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.252 357 G C -0.029 175.055 174.900 0.306 0.000 0.994 357 G CA 0.687 45.789 45.100 0.004 0.000 0.698 357 G HN 0.659 nan 8.290 nan 0.000 0.521 358 Y N -0.186 120.170 120.300 0.093 0.000 3.116 358 Y HA 0.237 4.784 4.550 -0.005 0.000 0.220 358 Y C 2.450 178.495 175.900 0.243 0.000 0.965 358 Y CA 2.065 60.231 58.100 0.111 0.000 1.476 358 Y CB 0.117 38.543 38.460 -0.056 0.000 1.493 358 Y HN 0.444 nan 8.280 nan 0.000 0.423 359 T N -1.942 112.699 114.554 0.145 0.000 3.092 359 T HA 0.139 4.485 4.350 -0.006 0.000 0.258 359 T C 0.383 175.135 174.700 0.086 0.000 1.031 359 T CA 0.436 62.579 62.100 0.073 0.000 0.925 359 T CB -0.097 68.802 68.868 0.050 0.000 1.036 359 T HN 0.420 nan 8.240 nan 0.000 0.544 360 D N -0.022 120.418 120.400 0.065 0.000 2.402 360 D HA 0.041 4.677 4.640 -0.006 0.000 0.216 360 D C -0.568 175.702 176.300 -0.050 0.000 1.128 360 D CA -0.639 53.354 54.000 -0.012 0.000 0.833 360 D CB -0.636 40.128 40.800 -0.059 0.000 0.971 360 D HN 0.414 nan 8.370 nan 0.000 0.503 361 Y N 2.177 122.502 120.300 0.041 0.000 2.365 361 Y HA 0.326 4.873 4.550 -0.006 0.000 0.340 361 Y C -1.771 174.137 175.900 0.013 0.000 1.016 361 Y CA -2.016 56.103 58.100 0.031 0.000 1.196 361 Y CB 0.920 39.404 38.460 0.041 0.000 1.167 361 Y HN -0.052 nan 8.280 nan 0.000 0.509 362 P HA 0.171 nan 4.420 nan 0.000 0.277 362 P C -0.491 176.846 177.300 0.062 0.000 1.240 362 P CA -0.376 62.771 63.100 0.079 0.000 0.798 362 P CB 1.522 33.251 31.700 0.049 0.000 0.979 363 S N 0.850 116.571 115.700 0.036 0.000 2.645 363 S HA 0.285 4.752 4.470 -0.006 0.000 0.266 363 S C 0.905 175.509 174.600 0.007 0.000 1.258 363 S CA -0.585 57.624 58.200 0.014 0.000 0.990 363 S CB 0.036 63.241 63.200 0.009 0.000 0.967 363 S HN 0.306 nan 8.310 nan 0.000 0.556 364 L N 0.000 121.219 121.223 -0.006 0.000 2.949 364 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 364 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502