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 3fls_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXXSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLXX HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.643 176.600 0.072 0.000 1.382 4 E CA 0.000 56.429 56.400 0.048 0.000 0.976 4 E CB 0.000 29.724 29.700 0.039 0.000 0.812 5 R N 1.591 122.147 120.500 0.093 0.000 2.216 5 R HA 0.364 4.711 4.340 0.013 0.000 0.332 5 R C -1.749 174.645 176.300 0.156 0.000 1.056 5 R CA -1.135 55.061 56.100 0.160 0.000 0.901 5 R CB 0.215 30.610 30.300 0.159 0.000 1.039 5 R HN 0.332 nan 8.270 nan 0.000 0.456 6 P HA 0.050 nan 4.420 nan 0.000 0.272 6 P C -0.709 176.659 177.300 0.114 0.000 1.254 6 P CA -0.260 62.853 63.100 0.022 0.000 0.795 6 P CB 0.431 32.030 31.700 -0.168 0.000 1.022 7 T N 0.791 115.363 114.554 0.029 0.000 2.869 7 T HA 0.337 4.695 4.350 0.013 0.000 0.295 7 T C -0.185 174.551 174.700 0.060 0.000 0.987 7 T CA 0.283 62.454 62.100 0.118 0.000 1.109 7 T CB -0.242 68.666 68.868 0.068 0.000 0.932 7 T HN 0.114 nan 8.240 nan 0.000 0.518 8 F N 3.099 123.059 119.950 0.017 0.000 2.436 8 F HA 0.471 5.006 4.527 0.013 0.000 0.340 8 F C 0.093 175.942 175.800 0.082 0.000 1.113 8 F CA -1.407 56.589 58.000 -0.006 0.000 1.022 8 F CB 0.912 39.878 39.000 -0.056 0.000 1.128 8 F HN 0.581 nan 8.300 nan 0.000 0.466 9 Y N 0.919 121.278 120.300 0.100 0.000 2.496 9 Y HA 0.848 5.405 4.550 0.013 0.000 0.331 9 Y C -0.472 175.504 175.900 0.126 0.000 1.140 9 Y CA -1.504 56.651 58.100 0.093 0.000 1.166 9 Y CB 1.111 39.597 38.460 0.044 0.000 1.249 9 Y HN 0.490 nan 8.280 nan 0.000 0.479 10 R N 1.422 122.017 120.500 0.158 0.000 2.758 10 R HA 0.551 4.899 4.340 0.013 0.000 0.265 10 R C -1.404 174.993 176.300 0.160 0.000 1.016 10 R CA -1.163 54.998 56.100 0.101 0.000 1.040 10 R CB 1.784 32.161 30.300 0.130 0.000 1.152 10 R HN 0.880 nan 8.270 nan 0.000 0.503 11 Q N 0.948 120.836 119.800 0.148 0.000 2.593 11 Q HA 0.056 4.404 4.340 0.013 0.000 0.242 11 Q C -1.876 174.216 176.000 0.153 0.000 0.944 11 Q CA -0.326 55.569 55.803 0.153 0.000 1.041 11 Q CB 1.879 30.708 28.738 0.151 0.000 1.588 11 Q HN 0.629 nan 8.270 nan 0.000 0.464 12 E N 3.837 124.107 120.200 0.117 0.000 2.229 12 E HA 0.326 4.684 4.350 0.013 0.000 0.283 12 E C -0.590 176.035 176.600 0.041 0.000 1.030 12 E CA 0.169 56.636 56.400 0.112 0.000 0.836 12 E CB 0.772 30.527 29.700 0.090 0.000 1.068 12 E HN 0.684 nan 8.360 nan 0.000 0.401 13 L N 3.351 124.584 121.223 0.016 0.000 2.932 13 L HA 0.212 4.559 4.340 0.013 0.000 0.168 13 L C 0.363 177.198 176.870 -0.059 0.000 1.125 13 L CA -0.148 54.611 54.840 -0.134 0.000 0.868 13 L CB 0.308 42.065 42.059 -0.504 0.000 1.496 13 L HN 0.379 nan 8.230 nan 0.000 0.519 14 N N 0.711 119.435 118.700 0.039 0.000 3.131 14 N HA 0.165 4.913 4.740 0.013 0.000 0.312 14 N C -0.483 175.115 175.510 0.145 0.000 1.433 14 N CA -0.043 53.075 53.050 0.114 0.000 1.141 14 N CB 0.207 38.812 38.487 0.196 0.000 1.431 14 N HN 0.079 nan 8.380 nan 0.000 0.523 15 K N -1.553 118.907 120.400 0.101 0.000 3.274 15 K HA -0.211 4.116 4.320 0.013 0.000 0.305 15 K C -0.368 176.299 176.600 0.110 0.000 1.225 15 K CA 1.378 57.718 56.287 0.087 0.000 0.904 15 K CB -1.768 30.767 32.500 0.058 0.000 1.227 15 K HN 0.565 nan 8.250 nan 0.000 0.453 16 T N -2.055 112.609 114.554 0.183 0.000 2.916 16 T HA 0.687 5.044 4.350 0.013 0.000 0.292 16 T C 0.012 174.895 174.700 0.305 0.000 1.055 16 T CA -1.045 61.168 62.100 0.190 0.000 1.009 16 T CB 1.993 70.942 68.868 0.136 0.000 1.118 16 T HN 0.122 nan 8.240 nan 0.000 0.497 17 I N 1.994 122.704 120.570 0.233 0.000 2.337 17 I HA 0.255 4.433 4.170 0.013 0.000 0.291 17 I C -0.668 175.663 176.117 0.357 0.000 1.046 17 I CA -0.471 60.992 61.300 0.272 0.000 1.324 17 I CB 0.486 38.587 38.000 0.167 0.000 1.409 17 I HN 0.578 nan 8.210 nan 0.000 0.494 18 W N 6.110 127.480 121.300 0.117 0.000 2.387 18 W HA 0.294 4.962 4.660 0.013 0.000 0.310 18 W C 0.479 177.016 176.519 0.030 0.000 1.181 18 W CA -0.585 56.868 57.345 0.181 0.000 1.333 18 W CB 0.328 29.882 29.460 0.157 0.000 1.286 18 W HN 0.395 nan 8.180 nan 0.000 0.455 19 E N 3.559 123.875 120.200 0.193 0.000 2.035 19 E HA 0.375 4.733 4.350 0.013 0.000 0.271 19 E C -0.639 175.912 176.600 -0.081 0.000 0.953 19 E CA -0.372 56.059 56.400 0.053 0.000 0.777 19 E CB 0.552 30.331 29.700 0.131 0.000 1.104 19 E HN 0.336 nan 8.360 nan 0.000 0.408 20 V N 1.669 121.437 119.914 -0.242 0.000 2.960 20 V HA 0.732 4.859 4.120 0.013 0.000 0.315 20 V C -2.706 172.935 176.094 -0.756 0.000 1.087 20 V CA -2.893 59.118 62.300 -0.480 0.000 0.982 20 V CB 1.567 33.241 31.823 -0.250 0.000 1.039 20 V HN 0.472 nan 8.190 nan 0.000 0.437 21 P HA 0.231 nan 4.420 nan 0.000 0.270 21 P C 0.529 177.605 177.300 -0.373 0.000 1.223 21 P CA 0.034 62.447 63.100 -1.145 0.000 0.785 21 P CB 0.467 31.500 31.700 -1.113 0.000 0.923 22 E N 1.545 121.631 120.200 -0.191 0.000 2.160 22 E HA -0.258 4.100 4.350 0.013 0.000 0.195 22 E C 1.882 178.438 176.600 -0.073 0.000 0.991 22 E CA 0.983 57.402 56.400 0.032 0.000 0.810 22 E CB -0.204 29.463 29.700 -0.055 0.000 0.742 22 E HN 0.490 nan 8.360 nan 0.000 0.466 23 R N 0.584 120.914 120.500 -0.283 0.000 2.139 23 R HA -0.158 4.190 4.340 0.013 0.000 0.243 23 R C 0.265 176.329 176.300 -0.392 0.000 1.145 23 R CA 1.053 56.907 56.100 -0.410 0.000 0.976 23 R CB -0.700 29.225 30.300 -0.624 0.000 0.866 23 R HN 0.151 nan 8.270 nan 0.000 0.449 24 Y N 2.028 122.304 120.300 -0.041 0.000 2.383 24 Y HA 0.255 4.812 4.550 0.012 0.000 0.344 24 Y C 0.467 176.460 175.900 0.155 0.000 0.986 24 Y CA -0.822 57.294 58.100 0.026 0.000 1.175 24 Y CB 0.898 39.366 38.460 0.012 0.000 1.152 24 Y HN 0.010 nan 8.280 nan 0.000 0.511 25 Q N 1.771 121.742 119.800 0.285 0.000 2.445 25 Q HA 0.317 4.665 4.340 0.013 0.000 0.281 25 Q C -0.220 175.921 176.000 0.234 0.000 1.101 25 Q CA -0.994 54.956 55.803 0.244 0.000 0.833 25 Q CB 1.595 30.439 28.738 0.177 0.000 1.416 25 Q HN 0.751 nan 8.270 nan 0.000 0.451 26 N N 0.064 118.859 118.700 0.157 0.000 2.725 26 N HA -0.206 4.542 4.740 0.013 0.000 0.251 26 N C -0.864 174.697 175.510 0.085 0.000 1.031 26 N CA 0.362 53.472 53.050 0.101 0.000 0.720 26 N CB -1.664 36.872 38.487 0.082 0.000 0.930 26 N HN 0.371 nan 8.380 nan 0.000 0.543 27 L N 0.437 121.707 121.223 0.077 0.000 2.477 27 L HA 0.172 4.520 4.340 0.013 0.000 0.272 27 L C 0.865 177.690 176.870 -0.074 0.000 1.157 27 L CA 0.789 55.622 54.840 -0.011 0.000 0.889 27 L CB 0.973 42.996 42.059 -0.060 0.000 1.158 27 L HN 0.261 nan 8.230 nan 0.000 0.473 28 S N 5.226 120.874 115.700 -0.087 0.000 2.594 28 S HA 0.645 5.122 4.470 0.013 0.000 0.296 28 S C -2.633 171.893 174.600 -0.124 0.000 1.124 28 S CA -1.558 56.586 58.200 -0.093 0.000 1.011 28 S CB 1.413 64.588 63.200 -0.042 0.000 1.016 28 S HN 0.212 nan 8.310 nan 0.000 0.485 29 P HA 0.078 nan 4.420 nan 0.000 0.266 29 P C 0.542 177.801 177.300 -0.067 0.000 1.195 29 P CA -0.188 62.831 63.100 -0.134 0.000 0.768 29 P CB 0.608 32.241 31.700 -0.113 0.000 0.838 30 V N -0.533 119.354 119.914 -0.044 0.000 3.485 30 V HA 0.646 4.773 4.120 0.013 0.000 0.280 30 V C 0.634 176.724 176.094 -0.007 0.000 1.495 30 V CA 0.707 62.996 62.300 -0.019 0.000 1.018 30 V CB -0.117 31.701 31.823 -0.008 0.000 0.818 30 V HN 0.782 nan 8.190 nan 0.000 0.436 31 G N 0.221 109.019 108.800 -0.003 0.000 2.291 31 G HA2 0.278 4.246 3.960 0.013 0.000 0.249 31 G HA3 0.278 4.246 3.960 0.013 0.000 0.249 31 G C -0.739 174.169 174.900 0.014 0.000 1.340 31 G CA 0.044 45.146 45.100 0.004 0.000 1.017 31 G HN 0.426 nan 8.290 nan 0.000 0.470 38 V N 1.341 121.376 119.914 0.202 0.000 2.604 38 V HA 0.691 4.818 4.120 0.013 0.000 0.305 38 V C -0.191 175.940 176.094 0.062 0.000 1.043 38 V CA -0.558 61.856 62.300 0.190 0.000 0.888 38 V CB 1.435 33.305 31.823 0.078 0.000 0.995 38 V HN 1.211 nan 8.190 nan 0.000 0.429 39 C N 3.093 122.392 119.300 -0.001 0.000 2.493 39 C HA 0.863 5.331 4.460 0.013 0.000 0.326 39 C C 0.781 175.743 174.990 -0.047 0.000 1.200 39 C CA -0.799 58.121 59.018 -0.165 0.000 1.739 39 C CB 1.318 28.769 27.740 -0.482 0.000 2.300 39 C HN 1.030 nan 8.230 nan 0.000 0.500 40 A N 1.893 124.690 122.820 -0.037 0.000 2.371 40 A HA 0.821 5.149 4.320 0.013 0.000 0.257 40 A C 0.027 177.629 177.584 0.030 0.000 1.089 40 A CA 0.204 52.249 52.037 0.013 0.000 0.794 40 A CB 0.314 19.328 19.000 0.023 0.000 1.029 40 A HN 1.609 nan 8.150 nan 0.000 0.488 41 A N 0.518 123.391 122.820 0.088 0.000 2.609 41 A HA 0.660 4.988 4.320 0.013 0.000 0.291 41 A C -1.403 176.333 177.584 0.253 0.000 1.096 41 A CA -0.464 51.666 52.037 0.156 0.000 0.684 41 A CB 0.785 19.873 19.000 0.148 0.000 1.282 41 A HN 1.511 nan 8.150 nan 0.000 0.412 42 F N 1.426 121.451 119.950 0.125 0.000 2.411 42 F HA 0.546 5.081 4.527 0.013 0.000 0.352 42 F C -0.340 175.550 175.800 0.149 0.000 1.123 42 F CA -0.842 57.224 58.000 0.112 0.000 1.044 42 F CB 1.363 40.401 39.000 0.062 0.000 1.135 42 F HN 0.516 nan 8.300 nan 0.000 0.461 43 D N 4.251 124.367 120.400 -0.472 0.000 2.441 43 D HA 0.083 4.731 4.640 0.013 0.000 0.221 43 D C 1.310 177.085 176.300 -0.876 0.000 1.156 43 D CA 0.124 53.858 54.000 -0.443 0.000 0.896 43 D CB 0.963 41.685 40.800 -0.129 0.000 1.028 43 D HN 0.698 nan 8.370 nan 0.000 0.509 44 T N 1.063 115.192 114.554 -0.708 0.000 2.929 44 T HA -0.199 4.159 4.350 0.013 0.000 0.271 44 T C 1.716 176.238 174.700 -0.297 0.000 1.085 44 T CA 0.923 62.753 62.100 -0.450 0.000 1.125 44 T CB 0.061 68.854 68.868 -0.125 0.000 0.874 44 T HN 0.184 nan 8.240 nan 0.000 0.494 45 K N 1.312 121.519 120.400 -0.321 0.000 2.217 45 K HA 0.009 4.337 4.320 0.013 0.000 0.202 45 K C 2.272 178.769 176.600 -0.172 0.000 1.051 45 K CA 1.489 57.641 56.287 -0.225 0.000 0.952 45 K CB -0.042 32.304 32.500 -0.257 0.000 0.736 45 K HN 0.664 nan 8.250 nan 0.000 0.453 46 T N -5.725 108.704 114.554 -0.207 0.000 2.955 46 T HA 0.265 4.622 4.350 0.013 0.000 0.251 46 T C 1.302 175.935 174.700 -0.112 0.000 1.002 46 T CA 0.240 62.266 62.100 -0.124 0.000 0.970 46 T CB 0.800 69.620 68.868 -0.081 0.000 1.091 46 T HN 0.179 nan 8.240 nan 0.000 0.495 47 G N 1.528 110.182 108.800 -0.243 0.000 2.157 47 G HA2 -0.184 3.784 3.960 0.013 0.000 0.248 47 G HA3 -0.184 3.784 3.960 0.013 0.000 0.248 47 G C -0.145 174.765 174.900 0.017 0.000 0.979 47 G CA 0.148 45.190 45.100 -0.097 0.000 0.650 47 G HN 0.623 nan 8.290 nan 0.000 0.529 48 L N 0.231 121.391 121.223 -0.104 0.000 2.343 48 L HA 0.606 4.954 4.340 0.013 0.000 0.275 48 L C 1.146 178.070 176.870 0.090 0.000 1.056 48 L CA -1.054 53.813 54.840 0.047 0.000 0.804 48 L CB 1.050 43.131 42.059 0.037 0.000 1.203 48 L HN 0.058 nan 8.230 nan 0.000 0.440 49 R N 1.494 122.110 120.500 0.193 0.000 2.340 49 R HA 0.489 4.837 4.340 0.013 0.000 0.300 49 R C -0.824 175.553 176.300 0.129 0.000 1.069 49 R CA -0.419 55.803 56.100 0.203 0.000 0.984 49 R CB 1.253 31.670 30.300 0.194 0.000 1.003 49 R HN 0.480 nan 8.270 nan 0.000 0.459 50 V N -0.888 119.092 119.914 0.110 0.000 3.001 50 V HA 0.867 4.995 4.120 0.013 0.000 0.314 50 V C -0.505 175.615 176.094 0.043 0.000 1.099 50 V CA -1.265 61.067 62.300 0.054 0.000 0.989 50 V CB 1.998 33.842 31.823 0.035 0.000 1.040 50 V HN 0.798 nan 8.190 nan 0.000 0.434 51 A N 2.433 125.266 122.820 0.022 0.000 2.288 51 A HA 0.842 5.170 4.320 0.013 0.000 0.320 51 A C -0.612 176.975 177.584 0.005 0.000 1.217 51 A CA -0.621 51.431 52.037 0.025 0.000 0.840 51 A CB 1.205 20.226 19.000 0.034 0.000 1.179 51 A HN 1.274 nan 8.150 nan 0.000 0.504 52 V N 3.139 123.086 119.914 0.055 0.000 2.409 52 V HA 0.428 4.555 4.120 0.013 0.000 0.291 52 V C 0.065 176.312 176.094 0.256 0.000 1.020 52 V CA -0.639 61.727 62.300 0.110 0.000 0.848 52 V CB 1.569 33.504 31.823 0.187 0.000 0.990 52 V HN 0.884 nan 8.190 nan 0.000 0.430 53 K N 4.426 124.872 120.400 0.077 0.000 2.307 53 K HA 0.462 4.790 4.320 0.013 0.000 0.263 53 K C -0.600 175.839 176.600 -0.268 0.000 0.973 53 K CA -0.682 55.604 56.287 -0.000 0.000 0.846 53 K CB 1.268 33.717 32.500 -0.084 0.000 1.100 53 K HN 0.643 nan 8.250 nan 0.000 0.438 54 K N 5.883 125.982 120.400 -0.501 0.000 2.211 54 K HA 0.276 4.603 4.320 0.013 0.000 0.275 54 K C -0.697 175.536 176.600 -0.612 0.000 1.024 54 K CA -0.573 55.122 56.287 -0.987 0.000 0.887 54 K CB 0.724 32.183 32.500 -1.736 0.000 1.084 54 K HN 0.573 nan 8.250 nan 0.000 0.463 55 L N 3.472 124.337 121.223 -0.596 0.000 2.305 55 L HA 0.168 4.516 4.340 0.013 0.000 0.281 55 L C 0.320 176.959 176.870 -0.385 0.000 1.085 55 L CA -0.532 54.055 54.840 -0.422 0.000 0.813 55 L CB 1.414 43.233 42.059 -0.402 0.000 1.157 55 L HN 0.685 nan 8.230 nan 0.000 0.436 56 S N 4.056 119.593 115.700 -0.271 0.000 2.448 56 S HA 0.311 4.789 4.470 0.013 0.000 0.279 56 S C 0.237 174.741 174.600 -0.160 0.000 1.195 56 S CA -0.852 57.229 58.200 -0.198 0.000 1.051 56 S CB 0.859 63.984 63.200 -0.125 0.000 0.948 56 S HN 0.594 nan 8.310 nan 0.000 0.493 57 R N 2.079 122.473 120.500 -0.176 0.000 2.837 57 R HA -0.102 4.246 4.340 0.013 0.000 0.264 57 R C -2.041 174.142 176.300 -0.195 0.000 0.906 57 R CA 0.461 56.466 56.100 -0.159 0.000 0.711 57 R CB -1.574 28.656 30.300 -0.118 0.000 1.701 57 R HN 0.652 nan 8.270 nan 0.000 0.514 58 P HA -0.085 nan 4.420 nan 0.000 0.225 58 P C 0.358 177.138 177.300 -0.867 0.000 1.156 58 P CA 1.135 63.786 63.100 -0.749 0.000 0.787 58 P CB 0.191 31.181 31.700 -1.182 0.000 0.802 59 F N -0.018 119.882 119.950 -0.084 0.000 2.688 59 F HA 0.310 4.845 4.527 0.012 0.000 0.376 59 F C 1.899 177.650 175.800 -0.082 0.000 1.428 59 F CA -0.622 57.344 58.000 -0.057 0.000 1.156 59 F CB -0.005 38.946 39.000 -0.082 0.000 1.141 59 F HN -0.144 nan 8.300 nan 0.000 0.521 60 Q N 0.183 119.950 119.800 -0.055 0.000 2.212 60 Q HA 0.114 4.461 4.340 0.013 0.000 0.199 60 Q C 0.571 176.485 176.000 -0.144 0.000 0.950 60 Q CA 0.922 56.635 55.803 -0.150 0.000 0.863 60 Q CB 0.356 28.913 28.738 -0.301 0.000 0.944 60 Q HN 0.347 nan 8.270 nan 0.000 0.465 61 S N -1.603 114.021 115.700 -0.126 0.000 2.697 61 S HA 0.402 4.880 4.470 0.013 0.000 0.289 61 S C 0.665 175.325 174.600 0.100 0.000 1.149 61 S CA -0.877 57.312 58.200 -0.019 0.000 0.850 61 S CB 0.481 63.648 63.200 -0.054 0.000 1.151 61 S HN 0.175 nan 8.310 nan 0.000 0.491 62 I N 0.802 121.445 120.570 0.122 0.000 2.194 62 I HA -0.199 3.978 4.170 0.013 0.000 0.246 62 I C 1.753 177.904 176.117 0.056 0.000 1.093 62 I CA 1.366 62.770 61.300 0.173 0.000 1.355 62 I CB -0.284 37.830 38.000 0.191 0.000 1.046 62 I HN 0.603 nan 8.210 nan 0.000 0.413 63 I N -0.109 120.501 120.570 0.066 0.000 2.202 63 I HA -0.267 3.911 4.170 0.013 0.000 0.242 63 I C 2.537 178.636 176.117 -0.030 0.000 1.091 63 I CA 1.820 63.125 61.300 0.009 0.000 1.368 63 I CB -1.858 36.180 38.000 0.063 0.000 1.058 63 I HN 0.267 nan 8.210 nan 0.000 0.410 64 H N 1.217 120.221 119.070 -0.110 0.000 2.321 64 H HA -0.016 4.547 4.556 0.013 0.000 0.300 64 H C 2.323 177.537 175.328 -0.189 0.000 1.087 64 H CA 1.765 57.720 56.048 -0.155 0.000 1.319 64 H CB -0.397 29.276 29.762 -0.149 0.000 1.379 64 H HN 0.320 nan 8.280 nan 0.000 0.501 65 A N 0.830 123.679 122.820 0.048 0.000 1.877 65 A HA -0.237 4.091 4.320 0.013 0.000 0.216 65 A C 2.232 179.779 177.584 -0.062 0.000 1.186 65 A CA 1.937 54.070 52.037 0.160 0.000 0.620 65 A CB -0.505 18.772 19.000 0.462 0.000 0.822 65 A HN 0.395 nan 8.150 nan 0.000 0.443 66 K N -0.650 119.462 120.400 -0.479 0.000 2.026 66 K HA -0.170 4.158 4.320 0.013 0.000 0.208 66 K C 2.404 178.813 176.600 -0.318 0.000 1.048 66 K CA 1.436 57.211 56.287 -0.853 0.000 0.929 66 K CB -0.221 31.703 32.500 -0.961 0.000 0.713 66 K HN 0.399 nan 8.250 nan 0.000 0.439 67 R N 0.178 120.539 120.500 -0.231 0.000 2.096 67 R HA -0.117 4.231 4.340 0.013 0.000 0.235 67 R C 1.789 177.994 176.300 -0.158 0.000 1.127 67 R CA 1.944 57.940 56.100 -0.174 0.000 0.968 67 R CB -0.405 29.757 30.300 -0.230 0.000 0.861 67 R HN 0.243 nan 8.270 nan 0.000 0.440 68 T N 0.182 114.635 114.554 -0.168 0.000 2.708 68 T HA -0.200 4.158 4.350 0.013 0.000 0.266 68 T C 1.391 176.076 174.700 -0.025 0.000 1.037 68 T CA 1.651 63.655 62.100 -0.159 0.000 1.146 68 T CB -0.468 68.222 68.868 -0.296 0.000 0.865 68 T HN 0.388 nan 8.240 nan 0.000 0.435 69 Y N 2.088 122.345 120.300 -0.072 0.000 2.200 69 Y HA -0.051 4.507 4.550 0.013 0.000 0.290 69 Y C 2.656 178.460 175.900 -0.161 0.000 1.137 69 Y CA 1.381 59.449 58.100 -0.053 0.000 1.163 69 Y CB -0.297 38.167 38.460 0.007 0.000 0.988 69 Y HN -0.021 nan 8.280 nan 0.000 0.518 70 R N 0.525 120.936 120.500 -0.149 0.000 2.097 70 R HA -0.278 4.070 4.340 0.013 0.000 0.236 70 R C 2.360 178.604 176.300 -0.094 0.000 1.135 70 R CA 2.283 58.356 56.100 -0.045 0.000 0.934 70 R CB -0.558 29.827 30.300 0.143 0.000 0.846 70 R HN 0.564 nan 8.270 nan 0.000 0.431 71 E N -0.011 120.113 120.200 -0.125 0.000 2.038 71 E HA -0.237 4.120 4.350 0.013 0.000 0.195 71 E C 2.038 178.553 176.600 -0.142 0.000 1.000 71 E CA 1.453 57.757 56.400 -0.160 0.000 0.803 71 E CB -0.181 29.403 29.700 -0.193 0.000 0.750 71 E HN 0.285 nan 8.360 nan 0.000 0.448 72 L N 1.377 122.514 121.223 -0.143 0.000 2.012 72 L HA -0.205 4.143 4.340 0.013 0.000 0.210 72 L C 2.284 179.093 176.870 -0.102 0.000 1.073 72 L CA 1.787 56.559 54.840 -0.113 0.000 0.748 72 L CB -0.544 41.472 42.059 -0.071 0.000 0.891 72 L HN 0.080 nan 8.230 nan 0.000 0.431 73 R N -0.492 119.870 120.500 -0.230 0.000 2.091 73 R HA -0.125 4.223 4.340 0.013 0.000 0.238 73 R C 2.331 178.718 176.300 0.144 0.000 1.136 73 R CA 1.727 57.750 56.100 -0.128 0.000 0.959 73 R CB -1.023 29.037 30.300 -0.399 0.000 0.856 73 R HN 0.428 nan 8.270 nan 0.000 0.437 74 L N 0.429 121.713 121.223 0.102 0.000 2.017 74 L HA -0.167 4.181 4.340 0.013 0.000 0.208 74 L C 2.452 179.470 176.870 0.247 0.000 1.073 74 L CA 1.198 56.118 54.840 0.133 0.000 0.745 74 L CB -0.429 41.688 42.059 0.096 0.000 0.894 74 L HN 0.113 nan 8.230 nan 0.000 0.432 75 L N -0.771 120.539 121.223 0.145 0.000 2.201 75 L HA -0.176 4.172 4.340 0.013 0.000 0.212 75 L C 2.514 179.507 176.870 0.205 0.000 1.105 75 L CA 1.089 56.037 54.840 0.181 0.000 0.775 75 L CB -0.419 41.662 42.059 0.036 0.000 0.913 75 L HN 0.183 nan 8.230 nan 0.000 0.440 76 K N -0.946 119.570 120.400 0.194 0.000 2.103 76 K HA -0.181 4.147 4.320 0.013 0.000 0.204 76 K C 2.070 178.815 176.600 0.242 0.000 1.052 76 K CA 1.097 57.529 56.287 0.242 0.000 0.945 76 K CB -0.117 32.521 32.500 0.229 0.000 0.722 76 K HN 0.255 nan 8.250 nan 0.000 0.443 77 H N 0.019 119.196 119.070 0.178 0.000 2.389 77 H HA 0.063 4.627 4.556 0.013 0.000 0.299 77 H C 0.182 175.617 175.328 0.178 0.000 1.081 77 H CA 0.827 56.978 56.048 0.171 0.000 1.345 77 H CB 0.279 30.133 29.762 0.153 0.000 1.393 77 H HN -0.084 nan 8.280 nan 0.000 0.520 78 M N 1.902 121.658 119.600 0.260 0.000 2.220 78 M HA 0.120 4.608 4.480 0.013 0.000 0.343 78 M C -0.657 175.736 176.300 0.155 0.000 1.470 78 M CA 0.637 56.092 55.300 0.258 0.000 1.161 78 M CB 0.334 33.044 32.600 0.184 0.000 1.737 78 M HN 0.128 nan 8.290 nan 0.000 0.464 79 K N 2.989 123.454 120.400 0.109 0.000 2.575 79 K HA 0.399 4.726 4.320 0.013 0.000 0.236 79 K C -0.968 175.474 176.600 -0.263 0.000 0.976 79 K CA -0.341 55.929 56.287 -0.028 0.000 0.985 79 K CB 1.244 33.752 32.500 0.014 0.000 1.198 79 K HN 0.547 nan 8.250 nan 0.000 0.464 80 H N 1.270 120.089 119.070 -0.419 0.000 3.140 80 H HA 0.050 4.613 4.556 0.011 0.000 0.336 80 H C -0.109 175.037 175.328 -0.304 0.000 1.142 80 H CA -0.258 55.459 56.048 -0.553 0.000 1.308 80 H CB 1.517 30.616 29.762 -1.106 0.000 1.970 80 H HN 0.552 nan 8.280 nan 0.000 0.521 81 E N 2.172 122.066 120.200 -0.511 0.000 2.130 81 E HA -0.197 4.161 4.350 0.013 0.000 0.196 81 E C 0.413 176.929 176.600 -0.140 0.000 0.998 81 E CA 1.714 57.940 56.400 -0.291 0.000 0.806 81 E CB 0.109 29.617 29.700 -0.321 0.000 0.738 81 E HN 0.502 nan 8.360 nan 0.000 0.459 82 N N -0.382 118.327 118.700 0.015 0.000 2.235 82 N HA 0.084 4.831 4.740 0.013 0.000 0.209 82 N C -1.288 174.226 175.510 0.007 0.000 1.122 82 N CA -0.271 52.793 53.050 0.023 0.000 0.845 82 N CB 1.220 39.717 38.487 0.016 0.000 1.004 82 N HN -0.152 nan 8.380 nan 0.000 0.499 83 V N 1.368 121.290 119.914 0.013 0.000 2.577 83 V HA 0.261 4.388 4.120 0.013 0.000 0.303 83 V C 0.039 176.177 176.094 0.074 0.000 1.042 83 V CA -1.143 61.150 62.300 -0.011 0.000 0.872 83 V CB 2.390 34.117 31.823 -0.160 0.000 0.998 83 V HN 0.151 nan 8.190 nan 0.000 0.423 84 I N 3.939 124.614 120.570 0.175 0.000 2.919 84 I HA 0.273 4.451 4.170 0.013 0.000 0.299 84 I C 0.864 177.110 176.117 0.215 0.000 1.221 84 I CA 1.000 62.417 61.300 0.195 0.000 1.424 84 I CB 0.126 38.245 38.000 0.197 0.000 1.358 84 I HN 0.798 nan 8.210 nan 0.000 0.551 85 G N 6.923 115.834 108.800 0.185 0.000 2.454 85 G HA2 0.531 4.499 3.960 0.013 0.000 0.329 85 G HA3 0.531 4.499 3.960 0.013 0.000 0.329 85 G C -1.364 173.633 174.900 0.162 0.000 1.177 85 G CA -0.855 44.352 45.100 0.179 0.000 0.951 85 G HN 0.547 nan 8.290 nan 0.000 0.485 86 L N 1.302 122.624 121.223 0.166 0.000 2.260 86 L HA 0.385 4.733 4.340 0.013 0.000 0.289 86 L C 1.127 178.111 176.870 0.190 0.000 1.057 86 L CA -0.239 54.670 54.840 0.116 0.000 0.811 86 L CB 1.038 43.152 42.059 0.092 0.000 1.184 86 L HN 0.548 nan 8.230 nan 0.000 0.429 87 L N 2.601 123.875 121.223 0.084 0.000 2.209 87 L HA 0.182 4.529 4.340 0.013 0.000 0.207 87 L C -0.013 177.008 176.870 0.251 0.000 1.094 87 L CA 0.590 55.510 54.840 0.133 0.000 0.790 87 L CB 0.033 42.082 42.059 -0.016 0.000 0.932 87 L HN 0.670 nan 8.230 nan 0.000 0.447 88 D N -2.079 118.318 120.400 -0.005 0.000 2.685 88 D HA 0.360 5.008 4.640 0.013 0.000 0.236 88 D C -1.682 174.348 176.300 -0.451 0.000 1.233 88 D CA -0.226 53.694 54.000 -0.135 0.000 0.760 88 D CB 2.314 43.263 40.800 0.248 0.000 1.410 88 D HN -0.272 nan 8.370 nan 0.000 0.439 89 V N 2.975 122.555 119.914 -0.557 0.000 2.808 89 V HA 0.925 5.053 4.120 0.013 0.000 0.308 89 V C -1.611 174.453 176.094 -0.049 0.000 1.099 89 V CA -0.470 61.589 62.300 -0.401 0.000 0.920 89 V CB 1.284 32.823 31.823 -0.474 0.000 1.014 89 V HN 0.549 nan 8.190 nan 0.000 0.425 90 F N 2.372 122.368 119.950 0.076 0.000 2.685 90 F HA 0.917 5.452 4.527 0.013 0.000 0.315 90 F C -0.685 175.297 175.800 0.302 0.000 1.126 90 F CA -0.711 57.405 58.000 0.193 0.000 0.950 90 F CB 1.732 40.884 39.000 0.253 0.000 1.360 90 F HN 0.564 nan 8.300 nan 0.000 0.469 91 T N 0.951 115.863 114.554 0.595 0.000 2.916 91 T HA 0.508 4.866 4.350 0.013 0.000 0.305 91 T C -2.453 172.367 174.700 0.201 0.000 1.119 91 T CA -1.774 60.633 62.100 0.512 0.000 1.008 91 T CB 2.010 71.196 68.868 0.530 0.000 1.129 91 T HN 0.584 nan 8.240 nan 0.000 0.480 92 P HA 0.256 nan 4.420 nan 0.000 0.245 92 P C 0.130 177.222 177.300 -0.348 0.000 1.212 92 P CA -0.054 62.597 63.100 -0.748 0.000 0.774 92 P CB -0.056 31.365 31.700 -0.465 0.000 0.999 93 A N 0.748 123.550 122.820 -0.030 0.000 2.401 93 A HA 0.249 4.577 4.320 0.013 0.000 0.259 93 A C 1.261 178.880 177.584 0.057 0.000 1.103 93 A CA -0.358 51.713 52.037 0.057 0.000 0.789 93 A CB 0.262 19.394 19.000 0.220 0.000 1.035 93 A HN 0.006 nan 8.150 nan 0.000 0.491 94 R N 0.922 121.438 120.500 0.027 0.000 2.189 94 R HA 0.086 4.434 4.340 0.013 0.000 0.203 94 R C 0.654 177.000 176.300 0.075 0.000 1.012 94 R CA 1.035 57.161 56.100 0.044 0.000 1.015 94 R CB 0.120 30.427 30.300 0.012 0.000 0.938 94 R HN 0.805 nan 8.270 nan 0.000 0.472 95 S N -0.792 114.914 115.700 0.010 0.000 2.671 95 S HA 0.198 4.676 4.470 0.013 0.000 0.299 95 S C 0.567 174.938 174.600 -0.381 0.000 1.116 95 S CA -0.890 57.255 58.200 -0.091 0.000 0.912 95 S CB 1.762 64.917 63.200 -0.076 0.000 1.130 95 S HN 0.027 nan 8.310 nan 0.000 0.501 96 L N 1.072 121.877 121.223 -0.695 0.000 2.191 96 L HA 0.028 4.376 4.340 0.013 0.000 0.212 96 L C 2.233 178.910 176.870 -0.321 0.000 1.103 96 L CA 1.888 56.211 54.840 -0.861 0.000 0.769 96 L CB -1.017 40.630 42.059 -0.686 0.000 0.908 96 L HN 0.790 nan 8.230 nan 0.000 0.438 97 E N -0.076 120.000 120.200 -0.206 0.000 2.153 97 E HA -0.175 4.183 4.350 0.013 0.000 0.194 97 E C 1.719 178.277 176.600 -0.070 0.000 0.988 97 E CA 1.164 57.496 56.400 -0.114 0.000 0.811 97 E CB -0.388 29.263 29.700 -0.083 0.000 0.746 97 E HN 0.642 nan 8.360 nan 0.000 0.466 98 E N 0.145 120.315 120.200 -0.050 0.000 2.474 98 E HA 0.015 4.373 4.350 0.013 0.000 0.194 98 E C 0.189 176.831 176.600 0.069 0.000 1.041 98 E CA -0.399 56.002 56.400 0.001 0.000 0.874 98 E CB -0.207 29.497 29.700 0.006 0.000 0.914 98 E HN 0.103 nan 8.360 nan 0.000 0.498 99 F N 2.815 122.687 119.950 -0.130 0.000 2.557 99 F HA 0.045 4.580 4.527 0.013 0.000 0.384 99 F C 0.864 176.669 175.800 0.008 0.000 1.057 99 F CA 0.137 58.100 58.000 -0.061 0.000 1.169 99 F CB 0.245 39.141 39.000 -0.173 0.000 1.070 99 F HN -0.186 nan 8.300 nan 0.000 0.554 100 N N 2.676 121.265 118.700 -0.186 0.000 1.958 100 N HA 0.067 4.815 4.740 0.013 0.000 0.223 100 N C -1.957 173.457 175.510 -0.159 0.000 1.395 100 N CA -0.216 52.733 53.050 -0.168 0.000 0.737 100 N CB 0.349 38.805 38.487 -0.053 0.000 1.155 100 N HN 0.555 nan 8.380 nan 0.000 0.529 101 D N -0.427 119.892 120.400 -0.136 0.000 2.896 101 D HA 0.473 5.121 4.640 0.013 0.000 0.241 101 D C -1.171 175.110 176.300 -0.032 0.000 1.188 101 D CA -0.428 53.491 54.000 -0.135 0.000 0.879 101 D CB 2.711 43.506 40.800 -0.009 0.000 1.553 101 D HN -0.196 nan 8.370 nan 0.000 0.515 102 V N 2.292 122.049 119.914 -0.262 0.000 2.487 102 V HA 0.455 4.583 4.120 0.013 0.000 0.298 102 V C -1.197 174.613 176.094 -0.473 0.000 1.028 102 V CA -0.761 61.450 62.300 -0.147 0.000 0.860 102 V CB 0.759 32.527 31.823 -0.092 0.000 0.991 102 V HN 0.490 nan 8.190 nan 0.000 0.427 103 Y N 4.652 124.682 120.300 -0.452 0.000 2.364 103 Y HA 0.745 5.302 4.550 0.013 0.000 0.340 103 Y C -0.125 175.345 175.900 -0.718 0.000 0.975 103 Y CA -0.805 56.860 58.100 -0.725 0.000 1.089 103 Y CB 1.810 39.519 38.460 -1.252 0.000 1.192 103 Y HN 0.450 nan 8.280 nan 0.000 0.454 104 L N 3.932 124.935 121.223 -0.367 0.000 2.346 104 L HA 0.836 5.184 4.340 0.013 0.000 0.274 104 L C -1.014 175.722 176.870 -0.224 0.000 1.007 104 L CA -1.174 53.487 54.840 -0.298 0.000 0.818 104 L CB 1.828 43.750 42.059 -0.229 0.000 1.284 104 L HN 0.281 nan 8.230 nan 0.000 0.424 105 V N 1.055 120.851 119.914 -0.197 0.000 2.588 105 V HA 0.694 4.822 4.120 0.013 0.000 0.304 105 V C -0.137 175.905 176.094 -0.087 0.000 1.042 105 V CA -0.322 61.898 62.300 -0.133 0.000 0.877 105 V CB 1.827 33.580 31.823 -0.117 0.000 0.996 105 V HN 0.888 nan 8.190 nan 0.000 0.425 106 T N 1.661 116.176 114.554 -0.064 0.000 2.696 106 T HA 0.519 4.877 4.350 0.013 0.000 0.291 106 T C -0.816 173.841 174.700 -0.072 0.000 1.095 106 T CA -0.551 61.522 62.100 -0.046 0.000 1.026 106 T CB 1.147 70.037 68.868 0.038 0.000 1.390 106 T HN 0.780 nan 8.240 nan 0.000 0.513 107 H N 0.751 119.848 119.070 0.045 0.000 2.848 107 H HA 0.381 4.945 4.556 0.013 0.000 0.341 107 H C -0.037 175.315 175.328 0.040 0.000 1.060 107 H CA -0.190 55.886 56.048 0.047 0.000 1.444 107 H CB 0.300 30.087 29.762 0.042 0.000 1.446 107 H HN 0.248 nan 8.280 nan 0.000 0.583 108 L N 3.818 125.132 121.223 0.152 0.000 2.361 108 L HA 0.140 4.488 4.340 0.013 0.000 0.278 108 L C -0.703 176.230 176.870 0.105 0.000 1.113 108 L CA 0.004 54.907 54.840 0.106 0.000 0.849 108 L CB 0.077 42.190 42.059 0.089 0.000 1.155 108 L HN 0.553 nan 8.230 nan 0.000 0.452 109 M N 3.927 123.572 119.600 0.075 0.000 2.318 109 M HA 0.300 4.788 4.480 0.013 0.000 0.347 109 M C 1.335 177.656 176.300 0.035 0.000 1.175 109 M CA -0.106 55.224 55.300 0.050 0.000 1.075 109 M CB 0.991 33.612 32.600 0.035 0.000 1.614 109 M HN 0.736 nan 8.290 nan 0.000 0.456 110 G N 2.141 110.956 108.800 0.026 0.000 2.421 110 G HA2 0.205 4.173 3.960 0.013 0.000 0.216 110 G HA3 0.205 4.173 3.960 0.013 0.000 0.216 110 G C 0.214 175.121 174.900 0.011 0.000 1.171 110 G CA 0.871 45.983 45.100 0.020 0.000 0.775 110 G HN 0.817 nan 8.290 nan 0.000 0.543 111 A N -0.087 122.736 122.820 0.004 0.000 2.589 111 A HA 0.550 4.878 4.320 0.013 0.000 0.296 111 A C -1.278 176.299 177.584 -0.012 0.000 1.062 111 A CA -0.258 51.777 52.037 -0.003 0.000 0.686 111 A CB 1.291 20.287 19.000 -0.006 0.000 1.282 111 A HN 0.268 nan 8.150 nan 0.000 0.404 112 D N 0.706 121.098 120.400 -0.014 0.000 2.383 112 D HA 0.306 4.954 4.640 0.013 0.000 0.248 112 D C 0.877 177.158 176.300 -0.032 0.000 1.170 112 D CA -0.599 53.386 54.000 -0.025 0.000 0.977 112 D CB 0.520 41.304 40.800 -0.026 0.000 1.120 112 D HN 0.220 nan 8.370 nan 0.000 0.481 113 L N 1.129 122.323 121.223 -0.048 0.000 2.131 113 L HA -0.103 4.245 4.340 0.013 0.000 0.210 113 L C 1.737 178.588 176.870 -0.031 0.000 1.092 113 L CA 1.676 56.487 54.840 -0.049 0.000 0.759 113 L CB -1.213 40.803 42.059 -0.072 0.000 0.903 113 L HN 0.517 nan 8.230 nan 0.000 0.435 114 N N -0.515 118.168 118.700 -0.029 0.000 2.060 114 N HA -0.263 4.485 4.740 0.013 0.000 0.195 114 N C 1.406 176.920 175.510 0.006 0.000 1.028 114 N CA 1.915 54.964 53.050 -0.002 0.000 0.861 114 N CB -0.233 38.255 38.487 0.002 0.000 1.029 114 N HN 0.544 nan 8.380 nan 0.000 0.428 115 N N 0.111 118.809 118.700 -0.002 0.000 2.244 115 N HA -0.029 4.719 4.740 0.013 0.000 0.183 115 N C 1.439 176.948 175.510 -0.003 0.000 1.016 115 N CA 0.677 53.727 53.050 0.001 0.000 0.866 115 N CB 0.077 38.562 38.487 -0.002 0.000 0.980 115 N HN 0.250 nan 8.380 nan 0.000 0.430 116 I N 0.189 120.752 120.570 -0.011 0.000 2.333 116 I HA -0.153 4.025 4.170 0.013 0.000 0.246 116 I C 1.942 178.053 176.117 -0.011 0.000 1.106 116 I CA 0.587 61.875 61.300 -0.019 0.000 1.411 116 I CB -0.220 37.759 38.000 -0.035 0.000 1.082 116 I HN -0.040 nan 8.210 nan 0.000 0.420 117 V N 1.505 121.419 119.914 -0.000 0.000 2.287 117 V HA -0.289 3.838 4.120 0.013 0.000 0.248 117 V C 1.026 177.132 176.094 0.020 0.000 1.053 117 V CA 1.755 64.063 62.300 0.014 0.000 1.027 117 V CB -1.314 30.524 31.823 0.025 0.000 0.646 117 V HN 0.742 nan 8.190 nan 0.000 0.447 118 K N -0.942 119.472 120.400 0.023 0.000 3.777 118 K HA -0.334 3.994 4.320 0.013 0.000 0.276 118 K C 0.376 176.993 176.600 0.030 0.000 0.877 118 K CA 0.555 56.858 56.287 0.026 0.000 0.724 118 K CB -2.744 29.767 32.500 0.019 0.000 1.589 118 K HN 0.413 nan 8.250 nan 0.000 0.444 119 C N -1.789 117.533 119.300 0.037 0.000 5.878 119 C HA -0.352 4.116 4.460 0.013 0.000 0.327 119 C C 1.258 176.264 174.990 0.027 0.000 2.425 119 C CA 1.588 60.626 59.018 0.034 0.000 2.189 119 C CB -2.048 25.712 27.740 0.033 0.000 3.226 119 C HN 1.028 nan 8.230 nan 0.000 0.267 120 Q N 2.288 122.104 119.800 0.026 0.000 2.249 120 Q HA 0.664 5.012 4.340 0.013 0.000 0.226 120 Q C -0.090 175.929 176.000 0.031 0.000 0.983 120 Q CA -0.207 55.612 55.803 0.026 0.000 0.930 120 Q CB 0.636 29.389 28.738 0.025 0.000 1.193 120 Q HN 0.501 nan 8.270 nan 0.000 0.508 121 K N 0.226 120.648 120.400 0.036 0.000 2.102 121 K HA 0.447 4.775 4.320 0.013 0.000 0.244 121 K C -0.713 175.925 176.600 0.063 0.000 1.021 121 K CA -0.551 55.765 56.287 0.047 0.000 0.913 121 K CB 0.411 32.940 32.500 0.048 0.000 1.062 121 K HN 0.385 nan 8.250 nan 0.000 0.485 122 L N -0.035 121.239 121.223 0.086 0.000 2.354 122 L HA 0.260 4.607 4.340 0.013 0.000 0.264 122 L C 0.232 177.206 176.870 0.173 0.000 1.008 122 L CA -0.741 54.183 54.840 0.139 0.000 0.819 122 L CB 1.756 43.893 42.059 0.131 0.000 1.339 122 L HN 0.758 nan 8.230 nan 0.000 0.420 123 T N -3.479 111.232 114.554 0.262 0.000 2.900 123 T HA 0.057 4.415 4.350 0.013 0.000 0.307 123 T C 0.767 175.530 174.700 0.106 0.000 1.065 123 T CA -0.136 62.041 62.100 0.128 0.000 1.105 123 T CB 0.686 69.551 68.868 -0.006 0.000 0.979 123 T HN 0.721 nan 8.240 nan 0.000 0.544 124 D N 0.754 121.194 120.400 0.066 0.000 2.149 124 D HA -0.177 4.471 4.640 0.013 0.000 0.198 124 D C 1.612 177.957 176.300 0.074 0.000 0.990 124 D CA 1.756 55.813 54.000 0.095 0.000 0.839 124 D CB -0.345 40.505 40.800 0.083 0.000 0.948 124 D HN 0.852 nan 8.370 nan 0.000 0.460 125 D N -1.563 118.832 120.400 -0.008 0.000 2.117 125 D HA -0.181 4.466 4.640 0.013 0.000 0.197 125 D C 1.799 178.171 176.300 0.120 0.000 0.987 125 D CA 1.398 55.397 54.000 -0.002 0.000 0.829 125 D CB -0.176 40.554 40.800 -0.116 0.000 0.961 125 D HN 0.450 nan 8.370 nan 0.000 0.460 126 H N -1.049 118.113 119.070 0.154 0.000 2.319 126 H HA -0.083 4.480 4.556 0.013 0.000 0.299 126 H C 2.239 177.680 175.328 0.189 0.000 1.092 126 H CA 1.297 57.453 56.048 0.180 0.000 1.302 126 H CB 0.076 29.914 29.762 0.126 0.000 1.373 126 H HN 0.048 nan 8.280 nan 0.000 0.497 127 V N 0.853 120.941 119.914 0.291 0.000 2.407 127 V HA -0.263 3.865 4.120 0.013 0.000 0.248 127 V C 2.199 178.479 176.094 0.310 0.000 1.055 127 V CA 1.689 64.139 62.300 0.251 0.000 1.049 127 V CB -0.507 31.452 31.823 0.227 0.000 0.662 127 V HN 0.461 nan 8.190 nan 0.000 0.455 128 Q N -0.986 118.986 119.800 0.286 0.000 2.030 128 Q HA -0.237 4.111 4.340 0.013 0.000 0.204 128 Q C 2.231 178.467 176.000 0.394 0.000 0.986 128 Q CA 2.210 58.194 55.803 0.303 0.000 0.843 128 Q CB -0.325 28.496 28.738 0.138 0.000 0.904 128 Q HN 0.610 nan 8.270 nan 0.000 0.420 129 F N 1.117 121.085 119.950 0.030 0.000 2.126 129 F HA -0.193 4.341 4.527 0.012 0.000 0.299 129 F C 1.779 177.528 175.800 -0.085 0.000 1.096 129 F CA 1.315 59.122 58.000 -0.322 0.000 1.255 129 F CB -0.320 38.533 39.000 -0.244 0.000 0.997 129 F HN -0.008 nan 8.300 nan 0.000 0.479 130 L N -0.624 120.573 121.223 -0.043 0.000 2.072 130 L HA -0.214 4.134 4.340 0.013 0.000 0.205 130 L C 2.408 179.227 176.870 -0.085 0.000 1.079 130 L CA 0.577 55.326 54.840 -0.152 0.000 0.752 130 L CB -0.596 41.441 42.059 -0.037 0.000 0.906 130 L HN 0.068 nan 8.230 nan 0.000 0.436 131 I N -1.022 119.603 120.570 0.093 0.000 2.353 131 I HA -0.286 3.892 4.170 0.013 0.000 0.248 131 I C 2.458 178.553 176.117 -0.036 0.000 1.119 131 I CA 1.403 62.782 61.300 0.131 0.000 1.417 131 I CB -1.179 37.036 38.000 0.358 0.000 1.078 131 I HN 0.254 nan 8.210 nan 0.000 0.421 132 Y N 2.264 122.436 120.300 -0.213 0.000 2.165 132 Y HA -0.286 4.271 4.550 0.011 0.000 0.286 132 Y C 2.684 178.360 175.900 -0.375 0.000 1.155 132 Y CA 1.949 59.708 58.100 -0.569 0.000 1.164 132 Y CB -0.316 37.910 38.460 -0.390 0.000 0.978 132 Y HN 0.244 nan 8.280 nan 0.000 0.513 133 Q N -0.195 119.359 119.800 -0.410 0.000 2.079 133 Q HA -0.139 4.209 4.340 0.013 0.000 0.200 133 Q C 2.346 178.138 176.000 -0.345 0.000 0.974 133 Q CA 1.935 57.478 55.803 -0.434 0.000 0.840 133 Q CB -0.174 28.296 28.738 -0.446 0.000 0.898 133 Q HN 0.553 nan 8.270 nan 0.000 0.430 134 I N 0.646 121.051 120.570 -0.276 0.000 2.163 134 I HA -0.313 3.865 4.170 0.013 0.000 0.243 134 I C 2.142 178.107 176.117 -0.253 0.000 1.085 134 I CA 1.206 62.375 61.300 -0.220 0.000 1.347 134 I CB -0.233 37.673 38.000 -0.157 0.000 1.044 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 L N 0.015 121.060 121.223 -0.296 0.000 2.141 135 L HA -0.193 4.155 4.340 0.013 0.000 0.209 135 L C 2.750 179.420 176.870 -0.333 0.000 1.094 135 L CA 1.164 55.829 54.840 -0.292 0.000 0.763 135 L CB -0.495 41.378 42.059 -0.311 0.000 0.908 135 L HN 0.215 nan 8.230 nan 0.000 0.437 136 R N 0.060 120.290 120.500 -0.450 0.000 2.075 136 R HA -0.113 4.235 4.340 0.013 0.000 0.232 136 R C 2.280 178.404 176.300 -0.294 0.000 1.126 136 R CA 1.323 57.205 56.100 -0.363 0.000 0.963 136 R CB -0.411 29.603 30.300 -0.475 0.000 0.858 136 R HN 0.365 nan 8.270 nan 0.000 0.435 137 G N 1.117 109.739 108.800 -0.296 0.000 2.433 137 G HA2 -0.251 3.717 3.960 0.013 0.000 0.216 137 G HA3 -0.251 3.717 3.960 0.013 0.000 0.216 137 G C 1.455 176.135 174.900 -0.367 0.000 1.186 137 G CA 0.592 45.471 45.100 -0.368 0.000 0.779 137 G HN 0.225 nan 8.290 nan 0.000 0.543 138 L N 0.237 121.258 121.223 -0.337 0.000 2.079 138 L HA -0.091 4.257 4.340 0.013 0.000 0.210 138 L C 2.879 179.462 176.870 -0.478 0.000 1.081 138 L CA 1.577 56.136 54.840 -0.468 0.000 0.752 138 L CB -0.302 41.497 42.059 -0.432 0.000 0.896 138 L HN 0.282 nan 8.230 nan 0.000 0.433 139 K N -0.425 119.812 120.400 -0.271 0.000 2.057 139 K HA -0.260 4.068 4.320 0.013 0.000 0.207 139 K C 2.276 178.812 176.600 -0.107 0.000 1.049 139 K CA 1.577 57.785 56.287 -0.131 0.000 0.931 139 K CB -0.268 32.190 32.500 -0.069 0.000 0.714 139 K HN 0.155 nan 8.250 nan 0.000 0.440 140 Y N 1.598 121.706 120.300 -0.320 0.000 2.097 140 Y HA -0.228 4.328 4.550 0.010 0.000 0.282 140 Y C 1.919 177.671 175.900 -0.246 0.000 1.152 140 Y CA 1.884 59.796 58.100 -0.313 0.000 1.136 140 Y CB -0.242 37.832 38.460 -0.643 0.000 0.975 140 Y HN 0.006 nan 8.280 nan 0.000 0.498 141 I N -0.366 120.059 120.570 -0.241 0.000 2.163 141 I HA -0.415 3.763 4.170 0.013 0.000 0.243 141 I C 2.257 178.291 176.117 -0.138 0.000 1.085 141 I CA 2.106 63.238 61.300 -0.280 0.000 1.347 141 I CB -0.611 37.203 38.000 -0.310 0.000 1.044 141 I HN 0.376 nan 8.210 nan 0.000 0.408 142 H N -0.309 118.680 119.070 -0.136 0.000 2.423 142 H HA -0.108 4.455 4.556 0.012 0.000 0.297 142 H C 2.474 177.745 175.328 -0.094 0.000 1.075 142 H CA 1.070 57.067 56.048 -0.086 0.000 1.342 142 H CB 0.057 29.792 29.762 -0.044 0.000 1.395 142 H HN 0.393 nan 8.280 nan 0.000 0.530 143 S N 0.595 116.288 115.700 -0.012 0.000 2.442 143 S HA -0.067 4.411 4.470 0.013 0.000 0.236 143 S C 1.993 176.551 174.600 -0.070 0.000 1.007 143 S CA 0.697 58.868 58.200 -0.049 0.000 0.965 143 S CB 0.022 63.171 63.200 -0.085 0.000 0.773 143 S HN 0.413 nan 8.310 nan 0.000 0.504 144 A N 0.651 123.400 122.820 -0.117 0.000 2.345 144 A HA 0.329 4.657 4.320 0.013 0.000 0.225 144 A C 0.479 178.057 177.584 -0.009 0.000 1.243 144 A CA 0.211 52.198 52.037 -0.084 0.000 0.875 144 A CB -0.271 18.610 19.000 -0.199 0.000 0.929 144 A HN 0.310 nan 8.150 nan 0.000 0.502 145 D N -0.914 119.486 120.400 -0.001 0.000 2.870 145 D HA -0.144 4.503 4.640 0.013 0.000 0.228 145 D C -0.366 175.955 176.300 0.035 0.000 1.147 145 D CA 1.012 55.021 54.000 0.015 0.000 0.757 145 D CB -1.405 39.407 40.800 0.020 0.000 1.091 145 D HN 0.565 nan 8.370 nan 0.000 0.429 146 I N 0.649 121.233 120.570 0.024 0.000 2.377 146 I HA 0.369 4.547 4.170 0.013 0.000 0.293 146 I C 0.798 177.006 176.117 0.151 0.000 0.987 146 I CA -0.783 60.539 61.300 0.037 0.000 1.185 146 I CB 1.338 39.283 38.000 -0.092 0.000 1.341 146 I HN -0.144 nan 8.210 nan 0.000 0.455 147 I N 4.644 125.307 120.570 0.155 0.000 2.441 147 I HA 0.224 4.401 4.170 0.013 0.000 0.295 147 I C 1.194 177.471 176.117 0.266 0.000 0.994 147 I CA -0.609 60.836 61.300 0.241 0.000 1.144 147 I CB 1.494 39.598 38.000 0.173 0.000 1.314 147 I HN 0.631 nan 8.210 nan 0.000 0.445 148 H N 6.038 125.244 119.070 0.227 0.000 2.326 148 H HA -0.052 4.512 4.556 0.013 0.000 0.301 148 H C 1.135 176.552 175.328 0.148 0.000 1.081 148 H CA 2.057 58.223 56.048 0.196 0.000 1.334 148 H CB 0.392 30.249 29.762 0.158 0.000 1.385 148 H HN 0.670 nan 8.280 nan 0.000 0.504 149 R N -1.058 119.653 120.500 0.352 0.000 3.862 149 R HA -0.201 4.147 4.340 0.013 0.000 0.470 149 R C -0.140 176.275 176.300 0.192 0.000 0.879 149 R CA 1.484 57.705 56.100 0.202 0.000 1.508 149 R CB -1.467 28.924 30.300 0.150 0.000 2.170 149 R HN 0.351 nan 8.270 nan 0.000 0.496 150 D N -0.042 120.601 120.400 0.405 0.000 2.914 150 D HA 0.225 4.872 4.640 0.013 0.000 0.349 150 D C -0.651 175.694 176.300 0.074 0.000 1.540 150 D CA -0.241 53.908 54.000 0.248 0.000 0.778 150 D CB 0.397 41.352 40.800 0.258 0.000 1.213 150 D HN 0.110 nan 8.370 nan 0.000 0.451 151 L N 1.926 123.016 121.223 -0.221 0.000 2.499 151 L HA 0.183 4.531 4.340 0.013 0.000 0.273 151 L C 0.318 177.039 176.870 -0.249 0.000 1.195 151 L CA 0.810 55.375 54.840 -0.457 0.000 0.882 151 L CB 0.260 42.109 42.059 -0.351 0.000 1.133 151 L HN 0.236 nan 8.230 nan 0.000 0.483 152 K N 2.848 123.047 120.400 -0.335 0.000 2.642 152 K HA 0.344 4.672 4.320 0.013 0.000 0.290 152 K C -2.840 173.498 176.600 -0.436 0.000 1.006 152 K CA -1.325 54.624 56.287 -0.563 0.000 0.869 152 K CB 1.148 33.349 32.500 -0.498 0.000 1.499 152 K HN -0.030 nan 8.250 nan 0.000 0.403 153 P HA -0.217 nan 4.420 nan 0.000 0.216 153 P C 1.228 178.434 177.300 -0.155 0.000 1.150 153 P CA 1.968 64.909 63.100 -0.264 0.000 0.843 153 P CB 0.057 31.633 31.700 -0.207 0.000 0.787 154 S N -2.242 113.374 115.700 -0.141 0.000 2.515 154 S HA -0.010 4.468 4.470 0.013 0.000 0.231 154 S C 1.599 176.168 174.600 -0.051 0.000 0.987 154 S CA 0.663 58.819 58.200 -0.075 0.000 0.936 154 S CB -0.938 62.228 63.200 -0.056 0.000 0.766 154 S HN 0.038 nan 8.310 nan 0.000 0.528 155 N N 0.919 119.580 118.700 -0.065 0.000 2.280 155 N HA 0.337 5.085 4.740 0.013 0.000 0.192 155 N C -0.684 174.819 175.510 -0.012 0.000 1.109 155 N CA 0.174 53.219 53.050 -0.008 0.000 0.855 155 N CB 0.179 38.677 38.487 0.018 0.000 0.974 155 N HN 0.466 nan 8.380 nan 0.000 0.482 156 L N 0.780 121.969 121.223 -0.057 0.000 2.316 156 L HA 0.624 4.972 4.340 0.013 0.000 0.280 156 L C -0.306 176.535 176.870 -0.048 0.000 1.006 156 L CA -0.767 54.038 54.840 -0.059 0.000 0.836 156 L CB 1.715 43.714 42.059 -0.099 0.000 1.221 156 L HN -0.154 nan 8.230 nan 0.000 0.418 157 A N 3.783 126.584 122.820 -0.030 0.000 2.325 157 A HA 0.912 5.240 4.320 0.013 0.000 0.333 157 A C -0.702 176.860 177.584 -0.036 0.000 1.155 157 A CA -0.521 51.502 52.037 -0.023 0.000 0.814 157 A CB 1.765 20.765 19.000 0.000 0.000 1.206 157 A HN 0.400 nan 8.150 nan 0.000 0.482 158 V N 2.445 122.340 119.914 -0.031 0.000 2.925 158 V HA 0.352 4.479 4.120 0.013 0.000 0.311 158 V C -0.161 175.923 176.094 -0.017 0.000 1.104 158 V CA -0.746 61.531 62.300 -0.039 0.000 0.954 158 V CB 2.135 33.930 31.823 -0.047 0.000 1.022 158 V HN 1.174 nan 8.190 nan 0.000 0.427 159 N N 2.667 121.360 118.700 -0.013 0.000 2.547 159 N HA 0.243 4.991 4.740 0.013 0.000 0.301 159 N C 0.520 176.040 175.510 0.017 0.000 1.328 159 N CA -0.226 52.828 53.050 0.005 0.000 0.932 159 N CB 0.419 38.907 38.487 0.003 0.000 1.104 159 N HN 0.484 nan 8.380 nan 0.000 0.548 160 E N -1.310 118.906 120.200 0.026 0.000 2.318 160 E HA 0.066 4.424 4.350 0.013 0.000 0.193 160 E C 0.048 176.676 176.600 0.047 0.000 0.998 160 E CA 0.750 57.168 56.400 0.030 0.000 0.859 160 E CB -0.199 29.518 29.700 0.028 0.000 0.812 160 E HN 0.638 nan 8.360 nan 0.000 0.492 161 D N -0.919 119.520 120.400 0.064 0.000 2.328 161 D HA 0.080 4.728 4.640 0.013 0.000 0.226 161 D C -0.326 176.085 176.300 0.185 0.000 1.066 161 D CA 0.136 54.196 54.000 0.101 0.000 0.861 161 D CB 0.016 40.870 40.800 0.091 0.000 0.912 161 D HN 0.038 nan 8.370 nan 0.000 0.521 162 C N 1.432 120.814 119.300 0.136 0.000 4.497 162 C HA -0.170 4.298 4.460 0.013 0.000 0.292 162 C C 0.180 175.217 174.990 0.078 0.000 1.366 162 C CA -0.205 58.895 59.018 0.137 0.000 1.987 162 C CB -2.376 25.503 27.740 0.232 0.000 1.241 162 C HN 0.409 nan 8.230 nan 0.000 0.788 163 E N -0.061 120.171 120.200 0.054 0.000 2.259 163 E HA 0.512 4.870 4.350 0.013 0.000 0.281 163 E C -0.048 176.483 176.600 -0.116 0.000 1.037 163 E CA -0.161 56.212 56.400 -0.045 0.000 0.854 163 E CB 1.218 30.931 29.700 0.022 0.000 1.051 163 E HN 0.591 nan 8.360 nan 0.000 0.409 164 L N 2.998 124.106 121.223 -0.192 0.000 2.329 164 L HA 0.461 4.809 4.340 0.013 0.000 0.279 164 L C -1.037 175.761 176.870 -0.120 0.000 1.014 164 L CA -0.570 54.172 54.840 -0.163 0.000 0.814 164 L CB 0.924 42.848 42.059 -0.224 0.000 1.257 164 L HN 0.384 nan 8.230 nan 0.000 0.424 165 K N 5.460 125.817 120.400 -0.073 0.000 2.316 165 K HA 0.523 4.851 4.320 0.013 0.000 0.251 165 K C -1.228 175.373 176.600 0.003 0.000 0.934 165 K CA -0.692 55.577 56.287 -0.030 0.000 0.802 165 K CB 2.554 35.054 32.500 -0.001 0.000 1.171 165 K HN 0.512 nan 8.250 nan 0.000 0.426 166 I N 4.334 124.926 120.570 0.037 0.000 2.395 166 I HA 0.222 4.400 4.170 0.013 0.000 0.289 166 I C -0.148 176.122 176.117 0.255 0.000 1.023 166 I CA -0.499 60.871 61.300 0.116 0.000 1.350 166 I CB 0.455 38.520 38.000 0.108 0.000 1.409 166 I HN 0.258 nan 8.210 nan 0.000 0.507 167 L N 4.312 125.677 121.223 0.235 0.000 2.313 167 L HA 0.526 4.873 4.340 0.013 0.000 0.268 167 L C 0.345 177.300 176.870 0.141 0.000 1.010 167 L CA -0.726 54.216 54.840 0.169 0.000 0.814 167 L CB 1.086 43.181 42.059 0.061 0.000 1.304 167 L HN 0.623 nan 8.230 nan 0.000 0.441 168 D N -0.092 120.191 120.400 -0.195 0.000 3.076 168 D HA -0.218 4.430 4.640 0.013 0.000 0.218 168 D C -0.199 175.720 176.300 -0.635 0.000 1.156 168 D CA 0.646 54.449 54.000 -0.328 0.000 0.921 168 D CB -0.824 39.928 40.800 -0.081 0.000 1.113 168 D HN 0.433 nan 8.370 nan 0.000 0.418 169 F N -1.556 118.067 119.950 -0.544 0.000 2.506 169 F HA 0.466 5.002 4.527 0.015 0.000 0.351 169 F C 1.854 177.432 175.800 -0.371 0.000 1.136 169 F CA -0.114 57.428 58.000 -0.763 0.000 1.298 169 F CB 0.337 39.152 39.000 -0.309 0.000 1.145 169 F HN 0.043 nan 8.300 nan 0.000 0.593 170 G N 1.941 110.678 108.800 -0.105 0.000 2.168 170 G HA2 -0.265 3.703 3.960 0.013 0.000 0.263 170 G HA3 -0.265 3.703 3.960 0.013 0.000 0.263 170 G C -0.197 174.671 174.900 -0.052 0.000 0.977 170 G CA 0.346 45.450 45.100 0.006 0.000 0.659 170 G HN 0.734 nan 8.290 nan 0.000 0.533 175 T N -1.619 112.983 114.554 0.080 0.000 2.801 175 T HA 0.079 4.437 4.350 0.013 0.000 0.324 175 T C 0.820 175.552 174.700 0.053 0.000 1.088 175 T CA -0.136 61.988 62.100 0.041 0.000 0.975 175 T CB 0.668 69.546 68.868 0.015 0.000 1.316 175 T HN 0.525 nan 8.240 nan 0.000 0.533 176 D N -0.158 120.260 120.400 0.030 0.000 2.137 176 D HA -0.035 4.613 4.640 0.013 0.000 0.202 176 D C 1.727 178.045 176.300 0.031 0.000 0.970 176 D CA 1.174 55.188 54.000 0.023 0.000 0.837 176 D CB -0.242 40.558 40.800 0.001 0.000 0.981 176 D HN 0.679 nan 8.370 nan 0.000 0.475 177 D N 0.854 121.269 120.400 0.026 0.000 2.213 177 D HA -0.112 4.536 4.640 0.013 0.000 0.205 177 D C 1.895 178.211 176.300 0.027 0.000 0.961 177 D CA 0.722 54.736 54.000 0.024 0.000 0.853 177 D CB 0.053 40.862 40.800 0.016 0.000 0.967 177 D HN 0.320 nan 8.370 nan 0.000 0.496 178 E N -0.436 119.784 120.200 0.033 0.000 2.347 178 E HA -0.120 4.238 4.350 0.013 0.000 0.196 178 E C 1.296 177.878 176.600 -0.031 0.000 1.008 178 E CA 0.447 56.860 56.400 0.022 0.000 0.852 178 E CB -0.204 29.546 29.700 0.083 0.000 0.783 178 E HN 0.275 nan 8.360 nan 0.000 0.505 179 M N 1.657 121.254 119.600 -0.004 0.000 2.494 179 M HA 0.135 4.622 4.480 0.013 0.000 0.232 179 M C -0.021 176.313 176.300 0.058 0.000 1.137 179 M CA 0.509 55.790 55.300 -0.032 0.000 1.012 179 M CB 0.270 32.887 32.600 0.029 0.000 1.567 179 M HN -0.092 nan 8.290 nan 0.000 0.486 180 T N 0.303 114.895 114.554 0.063 0.000 2.859 180 T HA 0.652 5.010 4.350 0.013 0.000 0.281 180 T C 0.695 175.437 174.700 0.070 0.000 1.005 180 T CA 0.211 62.382 62.100 0.119 0.000 1.025 180 T CB 1.991 70.910 68.868 0.084 0.000 0.977 180 T HN 0.592 nan 8.240 nan 0.000 0.458 181 G N 1.533 110.406 108.800 0.121 0.000 2.553 181 G HA2 -0.253 3.715 3.960 0.013 0.000 0.242 181 G HA3 -0.253 3.715 3.960 0.013 0.000 0.242 181 G C -0.642 174.368 174.900 0.183 0.000 1.277 181 G CA -0.392 44.795 45.100 0.146 0.000 0.910 181 G HN 0.813 nan 8.290 nan 0.000 0.576 182 Y N 1.713 122.074 120.300 0.102 0.000 2.570 182 Y HA 0.468 5.026 4.550 0.013 0.000 0.336 182 Y C 0.849 176.765 175.900 0.025 0.000 1.284 182 Y CA 0.031 58.268 58.100 0.229 0.000 1.761 182 Y CB -0.202 38.409 38.460 0.251 0.000 1.724 182 Y HN 1.016 nan 8.280 nan 0.000 0.455 183 V N 1.152 120.745 119.914 -0.534 0.000 2.638 183 V HA 0.704 4.832 4.120 0.013 0.000 0.306 183 V C 0.623 175.632 176.094 -1.808 0.000 1.052 183 V CA -0.451 61.306 62.300 -0.905 0.000 0.885 183 V CB 1.116 32.677 31.823 -0.438 0.000 0.999 183 V HN 0.515 nan 8.190 nan 0.000 0.424 184 A N 2.644 124.443 122.820 -1.702 0.000 2.225 184 A HA -0.039 4.288 4.320 0.013 0.000 0.215 184 A C 1.964 179.264 177.584 -0.473 0.000 1.164 184 A CA 2.006 53.353 52.037 -1.149 0.000 0.710 184 A CB -0.835 17.906 19.000 -0.431 0.000 0.780 184 A HN 1.480 nan 8.150 nan 0.000 0.473 185 T N -3.625 110.614 114.554 -0.525 0.000 3.055 185 T HA 0.005 4.363 4.350 0.013 0.000 0.265 185 T C 1.710 176.212 174.700 -0.331 0.000 1.111 185 T CA 1.186 63.051 62.100 -0.392 0.000 1.118 185 T CB -0.065 68.532 68.868 -0.452 0.000 0.909 185 T HN 0.503 nan 8.240 nan 0.000 0.501 186 R N -1.517 118.763 120.500 -0.367 0.000 2.394 186 R HA 0.175 4.523 4.340 0.013 0.000 0.220 186 R C 1.277 177.542 176.300 -0.058 0.000 0.887 186 R CA -0.215 55.739 56.100 -0.244 0.000 1.034 186 R CB 0.198 30.301 30.300 -0.329 0.000 1.179 186 R HN 0.332 nan 8.270 nan 0.000 0.561 187 W N 0.292 121.483 121.300 -0.180 0.000 2.364 187 W HA -0.131 4.537 4.660 0.013 0.000 0.281 187 W C 0.732 177.007 176.519 -0.406 0.000 1.219 187 W CA 0.750 57.884 57.345 -0.350 0.000 1.220 187 W CB -0.633 28.482 29.460 -0.576 0.000 1.127 187 W HN 0.147 nan 8.180 nan 0.000 0.556 188 Y N -0.264 120.185 120.300 0.249 0.000 2.485 188 Y HA 0.242 4.799 4.550 0.013 0.000 0.260 188 Y C 1.055 177.106 175.900 0.253 0.000 1.173 188 Y CA -0.294 57.951 58.100 0.241 0.000 1.252 188 Y CB -0.356 38.178 38.460 0.123 0.000 1.123 188 Y HN -0.431 nan 8.280 nan 0.000 0.524 189 R N 1.499 122.127 120.500 0.213 0.000 2.265 189 R HA 0.496 4.844 4.340 0.013 0.000 0.314 189 R C 0.223 176.420 176.300 -0.172 0.000 1.053 189 R CA -0.418 55.697 56.100 0.025 0.000 0.931 189 R CB 0.901 31.138 30.300 -0.105 0.000 1.024 189 R HN 0.186 nan 8.270 nan 0.000 0.457 190 A N 5.846 128.475 122.820 -0.318 0.000 2.540 190 A HA 0.119 4.447 4.320 0.013 0.000 0.239 190 A C -1.084 175.991 177.584 -0.848 0.000 1.061 190 A CA -0.866 50.654 52.037 -0.862 0.000 0.758 190 A CB 0.026 18.750 19.000 -0.461 0.000 0.991 190 A HN 0.481 nan 8.150 nan 0.000 0.502 191 P HA -0.225 nan 4.420 nan 0.000 0.218 191 P C 1.162 177.593 177.300 -1.448 0.000 1.148 191 P CA 1.586 64.034 63.100 -1.087 0.000 0.822 191 P CB 0.038 31.103 31.700 -1.059 0.000 0.784 192 E N 0.306 119.750 120.200 -1.260 0.000 2.118 192 E HA -0.176 4.182 4.350 0.013 0.000 0.195 192 E C 2.121 178.385 176.600 -0.560 0.000 0.992 192 E CA 1.046 56.906 56.400 -0.899 0.000 0.804 192 E CB -1.135 28.437 29.700 -0.213 0.000 0.741 192 E HN 0.311 nan 8.360 nan 0.000 0.458 193 I N -0.196 120.068 120.570 -0.510 0.000 3.035 193 I HA -0.019 4.159 4.170 0.013 0.000 0.271 193 I C 2.644 178.557 176.117 -0.340 0.000 1.190 193 I CA 0.149 61.196 61.300 -0.421 0.000 1.472 193 I CB 0.063 37.704 38.000 -0.599 0.000 1.116 193 I HN 0.057 nan 8.210 nan 0.000 0.443 194 M N 0.335 119.700 119.600 -0.392 0.000 2.159 194 M HA -0.162 4.326 4.480 0.013 0.000 0.263 194 M C 1.095 177.290 176.300 -0.175 0.000 1.063 194 M CA 1.914 57.049 55.300 -0.274 0.000 1.110 194 M CB 0.158 32.561 32.600 -0.329 0.000 1.374 194 M HN 0.218 nan 8.290 nan 0.000 0.411 195 L N -0.698 120.324 121.223 -0.334 0.000 2.906 195 L HA 0.270 4.617 4.340 0.013 0.000 0.255 195 L C -0.235 176.618 176.870 -0.029 0.000 1.166 195 L CA -0.304 54.440 54.840 -0.160 0.000 0.977 195 L CB -0.235 41.748 42.059 -0.127 0.000 1.313 195 L HN 0.324 nan 8.230 nan 0.000 0.549 196 N N -0.750 117.896 118.700 -0.089 0.000 2.725 196 N HA -0.235 4.513 4.740 0.013 0.000 0.251 196 N C 0.384 176.029 175.510 0.226 0.000 1.031 196 N CA 0.368 53.453 53.050 0.057 0.000 0.720 196 N CB -0.767 37.764 38.487 0.073 0.000 0.930 196 N HN 0.408 nan 8.380 nan 0.000 0.543 197 W N -0.034 121.282 121.300 0.027 0.000 2.388 197 W HA 0.126 4.794 4.660 0.013 0.000 0.294 197 W C 1.377 177.928 176.519 0.052 0.000 1.212 197 W CA 0.829 58.191 57.345 0.029 0.000 1.271 197 W CB -0.366 29.098 29.460 0.006 0.000 1.126 197 W HN 0.390 nan 8.180 nan 0.000 0.535 198 M N -2.834 116.957 119.600 0.318 0.000 2.833 198 M HA 0.274 4.762 4.480 0.013 0.000 0.270 198 M C -1.003 175.464 176.300 0.279 0.000 1.209 198 M CA -1.092 54.360 55.300 0.254 0.000 0.826 198 M CB 1.744 34.487 32.600 0.238 0.000 1.657 198 M HN -0.259 nan 8.290 nan 0.000 0.492 199 H N 2.433 121.564 119.070 0.101 0.000 3.145 199 H HA 0.275 4.839 4.556 0.013 0.000 0.288 199 H C -1.581 173.770 175.328 0.038 0.000 0.969 199 H CA 0.709 56.769 56.048 0.020 0.000 1.444 199 H CB -0.245 29.500 29.762 -0.029 0.000 1.500 199 H HN 0.517 nan 8.280 nan 0.000 0.552 200 Y N 3.169 123.385 120.300 -0.141 0.000 2.352 200 Y HA 0.362 4.919 4.550 0.013 0.000 0.326 200 Y C 0.039 175.794 175.900 -0.242 0.000 1.166 200 Y CA -1.378 56.637 58.100 -0.141 0.000 1.182 200 Y CB 0.591 39.002 38.460 -0.082 0.000 1.216 200 Y HN 0.652 nan 8.280 nan 0.000 0.474 201 N N 0.626 119.308 118.700 -0.030 0.000 2.566 201 N HA 0.194 4.942 4.740 0.013 0.000 0.299 201 N C 0.342 175.840 175.510 -0.020 0.000 1.277 201 N CA -0.669 52.319 53.050 -0.103 0.000 0.965 201 N CB 0.308 38.748 38.487 -0.078 0.000 1.142 201 N HN 0.805 nan 8.380 nan 0.000 0.596 202 Q N -1.266 118.454 119.800 -0.133 0.000 2.291 202 Q HA -0.085 4.262 4.340 0.013 0.000 0.206 202 Q C 0.840 176.738 176.000 -0.170 0.000 0.976 202 Q CA 1.756 57.378 55.803 -0.301 0.000 0.875 202 Q CB -0.459 27.927 28.738 -0.586 0.000 0.927 202 Q HN 0.860 nan 8.270 nan 0.000 0.450 203 T N -1.751 112.787 114.554 -0.027 0.000 3.160 203 T HA -0.014 4.344 4.350 0.013 0.000 0.257 203 T C 1.917 176.704 174.700 0.146 0.000 1.147 203 T CA 0.684 62.831 62.100 0.079 0.000 1.064 203 T CB -0.457 68.467 68.868 0.094 0.000 0.949 203 T HN 0.247 nan 8.240 nan 0.000 0.526 204 V N 0.494 120.481 119.914 0.122 0.000 2.380 204 V HA -0.222 3.906 4.120 0.013 0.000 0.251 204 V C 2.035 178.243 176.094 0.190 0.000 1.063 204 V CA 2.029 64.398 62.300 0.115 0.000 1.055 204 V CB -0.785 31.046 31.823 0.014 0.000 0.657 204 V HN 0.254 nan 8.190 nan 0.000 0.455 205 D N 0.452 120.975 120.400 0.205 0.000 2.144 205 D HA -0.035 4.613 4.640 0.013 0.000 0.200 205 D C 2.192 178.608 176.300 0.194 0.000 0.978 205 D CA 1.340 55.471 54.000 0.217 0.000 0.833 205 D CB -0.124 40.864 40.800 0.313 0.000 0.961 205 D HN 0.427 nan 8.370 nan 0.000 0.470 206 I N 0.534 121.232 120.570 0.213 0.000 2.361 206 I HA -0.208 3.970 4.170 0.013 0.000 0.251 206 I C 2.286 178.505 176.117 0.170 0.000 1.133 206 I CA 0.599 61.998 61.300 0.164 0.000 1.413 206 I CB -1.006 37.089 38.000 0.158 0.000 1.073 206 I HN 0.280 nan 8.210 nan 0.000 0.424 207 W N 1.957 123.306 121.300 0.081 0.000 2.363 207 W HA -0.205 4.462 4.660 0.012 0.000 0.296 207 W C 2.422 179.010 176.519 0.115 0.000 1.212 207 W CA 1.664 59.066 57.345 0.095 0.000 1.260 207 W CB -0.214 29.286 29.460 0.067 0.000 1.131 207 W HN 0.103 nan 8.180 nan 0.000 0.530 208 S N 0.770 116.650 115.700 0.300 0.000 2.368 208 S HA -0.176 4.302 4.470 0.013 0.000 0.224 208 S C 1.904 176.563 174.600 0.098 0.000 1.029 208 S CA 1.638 59.979 58.200 0.236 0.000 0.988 208 S CB -0.786 62.519 63.200 0.175 0.000 0.838 208 S HN 0.102 nan 8.310 nan 0.000 0.462 209 V N 2.017 121.954 119.914 0.038 0.000 2.252 209 V HA -0.210 3.918 4.120 0.013 0.000 0.249 209 V C 2.694 178.760 176.094 -0.046 0.000 1.056 209 V CA 2.066 64.361 62.300 -0.008 0.000 1.022 209 V CB -1.676 30.146 31.823 -0.002 0.000 0.641 209 V HN 0.589 nan 8.190 nan 0.000 0.445 210 G N -1.137 107.599 108.800 -0.106 0.000 2.469 210 G HA2 -0.303 3.665 3.960 0.013 0.000 0.219 210 G HA3 -0.303 3.665 3.960 0.013 0.000 0.219 210 G C 1.735 176.496 174.900 -0.231 0.000 1.150 210 G CA 1.436 46.411 45.100 -0.209 0.000 0.763 210 G HN 0.545 nan 8.290 nan 0.000 0.561 211 C N 0.189 119.370 119.300 -0.197 0.000 2.413 211 C HA 0.015 4.483 4.460 0.013 0.000 0.276 211 C C 2.839 177.854 174.990 0.041 0.000 1.236 211 C CA 0.609 59.569 59.018 -0.098 0.000 1.735 211 C CB -1.035 26.763 27.740 0.096 0.000 2.031 211 C HN 0.482 nan 8.230 nan 0.000 0.474 212 I N 0.331 120.973 120.570 0.120 0.000 2.142 212 I HA -0.291 3.887 4.170 0.013 0.000 0.240 212 I C 2.671 178.790 176.117 0.003 0.000 1.078 212 I CA 1.838 63.189 61.300 0.085 0.000 1.343 212 I CB -0.459 37.535 38.000 -0.010 0.000 1.046 212 I HN 0.365 nan 8.210 nan 0.000 0.405 213 M N 0.699 120.273 119.600 -0.045 0.000 2.082 213 M HA -0.282 4.206 4.480 0.013 0.000 0.258 213 M C 2.395 178.609 176.300 -0.144 0.000 1.069 213 M CA 2.379 57.632 55.300 -0.078 0.000 1.102 213 M CB -0.177 32.356 32.600 -0.111 0.000 1.336 213 M HN 0.290 nan 8.290 nan 0.000 0.404 214 A N 0.025 122.717 122.820 -0.214 0.000 1.865 214 A HA -0.284 4.043 4.320 0.013 0.000 0.217 214 A C 1.951 179.484 177.584 -0.084 0.000 1.191 214 A CA 2.238 54.124 52.037 -0.251 0.000 0.623 214 A CB -1.114 17.741 19.000 -0.240 0.000 0.826 214 A HN 0.739 nan 8.150 nan 0.000 0.444 215 E N -0.202 119.969 120.200 -0.048 0.000 2.118 215 E HA -0.170 4.188 4.350 0.013 0.000 0.195 215 E C 1.906 178.515 176.600 0.015 0.000 0.992 215 E CA 1.167 57.568 56.400 0.001 0.000 0.804 215 E CB -0.235 29.506 29.700 0.069 0.000 0.741 215 E HN 0.640 nan 8.360 nan 0.000 0.458 216 L N 0.289 121.518 121.223 0.010 0.000 2.141 216 L HA -0.173 4.175 4.340 0.013 0.000 0.209 216 L C 2.435 179.324 176.870 0.032 0.000 1.094 216 L CA 0.755 55.611 54.840 0.026 0.000 0.763 216 L CB -0.317 41.763 42.059 0.035 0.000 0.908 216 L HN 0.268 nan 8.230 nan 0.000 0.437 217 L N -0.744 120.481 121.223 0.004 0.000 2.131 217 L HA -0.097 4.251 4.340 0.013 0.000 0.206 217 L C 2.572 179.469 176.870 0.045 0.000 1.087 217 L CA 1.615 56.464 54.840 0.016 0.000 0.767 217 L CB -0.552 41.476 42.059 -0.052 0.000 0.917 217 L HN 0.379 nan 8.230 nan 0.000 0.441 218 T N -4.761 109.822 114.554 0.050 0.000 3.014 218 T HA 0.241 4.598 4.350 0.013 0.000 0.250 218 T C 1.535 176.251 174.700 0.027 0.000 1.060 218 T CA 0.477 62.609 62.100 0.054 0.000 1.040 218 T CB 0.665 69.574 68.868 0.069 0.000 0.971 218 T HN 0.378 nan 8.240 nan 0.000 0.497 219 G N 1.969 110.784 108.800 0.025 0.000 2.162 219 G HA2 -0.220 3.748 3.960 0.013 0.000 0.260 219 G HA3 -0.220 3.748 3.960 0.013 0.000 0.260 219 G C 0.040 174.946 174.900 0.010 0.000 0.976 219 G CA 0.003 45.116 45.100 0.022 0.000 0.655 219 G HN 0.666 nan 8.290 nan 0.000 0.533 220 R N 0.144 120.639 120.500 -0.009 0.000 2.750 220 R HA 0.565 4.912 4.340 0.013 0.000 0.281 220 R C 0.069 176.320 176.300 -0.082 0.000 0.972 220 R CA -0.461 55.612 56.100 -0.045 0.000 0.912 220 R CB 0.591 30.850 30.300 -0.069 0.000 1.187 220 R HN 0.143 nan 8.270 nan 0.000 0.464 221 T N 2.588 117.060 114.554 -0.137 0.000 2.934 221 T HA -0.020 4.338 4.350 0.013 0.000 0.306 221 T C 1.570 176.071 174.700 -0.331 0.000 1.042 221 T CA -0.120 61.831 62.100 -0.248 0.000 1.145 221 T CB 0.537 69.106 68.868 -0.499 0.000 0.982 221 T HN 0.359 nan 8.240 nan 0.000 0.544 222 L N 2.477 123.458 121.223 -0.403 0.000 2.023 222 L HA 0.284 4.632 4.340 0.013 0.000 0.205 222 L C 0.582 177.015 176.870 -0.728 0.000 1.073 222 L CA 1.601 56.064 54.840 -0.628 0.000 0.745 222 L CB -0.106 41.449 42.059 -0.840 0.000 0.900 222 L HN 0.714 nan 8.230 nan 0.000 0.435 223 F N 1.200 120.981 119.950 -0.282 0.000 2.471 223 F HA 0.361 4.895 4.527 0.013 0.000 0.318 223 F C -1.985 173.498 175.800 -0.528 0.000 1.308 223 F CA -1.793 56.049 58.000 -0.263 0.000 1.162 223 F CB 0.317 39.269 39.000 -0.081 0.000 1.383 223 F HN 0.034 nan 8.300 nan 0.000 0.552 224 P HA 0.089 nan 4.420 nan 0.000 0.237 224 P C 0.501 177.557 177.300 -0.406 0.000 1.788 224 P CA 0.296 62.635 63.100 -1.268 0.000 1.061 224 P CB 0.299 31.413 31.700 -0.976 0.000 1.967 225 G N 1.723 110.452 108.800 -0.117 0.000 2.406 225 G HA2 0.196 4.164 3.960 0.013 0.000 0.251 225 G HA3 0.196 4.164 3.960 0.013 0.000 0.251 225 G C 1.204 176.367 174.900 0.438 0.000 1.271 225 G CA -0.224 44.995 45.100 0.197 0.000 0.859 225 G HN 0.366 nan 8.290 nan 0.000 0.540 226 T N -1.363 113.405 114.554 0.357 0.000 3.160 226 T HA 0.179 4.537 4.350 0.013 0.000 0.257 226 T C 0.397 175.253 174.700 0.261 0.000 1.147 226 T CA 0.753 63.072 62.100 0.365 0.000 1.064 226 T CB -0.531 68.447 68.868 0.184 0.000 0.949 226 T HN 0.836 nan 8.240 nan 0.000 0.526 227 D N -2.702 117.828 120.400 0.218 0.000 2.926 227 D HA 0.091 4.739 4.640 0.013 0.000 0.282 227 D C 0.309 176.707 176.300 0.162 0.000 1.201 227 D CA -0.861 53.255 54.000 0.192 0.000 0.735 227 D CB -0.089 40.813 40.800 0.170 0.000 1.257 227 D HN -0.033 nan 8.370 nan 0.000 0.428 228 H N -0.368 118.726 119.070 0.040 0.000 2.321 228 H HA -0.131 4.433 4.556 0.013 0.000 0.295 228 H C 1.493 176.835 175.328 0.024 0.000 1.102 228 H CA 1.821 57.876 56.048 0.012 0.000 1.266 228 H CB 0.036 29.784 29.762 -0.024 0.000 1.363 228 H HN 0.343 nan 8.280 nan 0.000 0.492 229 I N 0.711 121.377 120.570 0.159 0.000 2.286 229 I HA -0.173 4.005 4.170 0.013 0.000 0.245 229 I C 2.278 178.471 176.117 0.127 0.000 1.104 229 I CA 1.097 62.473 61.300 0.128 0.000 1.397 229 I CB -1.007 37.039 38.000 0.077 0.000 1.072 229 I HN 0.207 nan 8.210 nan 0.000 0.417 230 D N 0.632 121.100 120.400 0.113 0.000 2.117 230 D HA -0.267 4.381 4.640 0.013 0.000 0.197 230 D C 2.260 178.610 176.300 0.083 0.000 0.987 230 D CA 1.383 55.442 54.000 0.099 0.000 0.829 230 D CB 0.041 40.905 40.800 0.107 0.000 0.961 230 D HN 0.295 nan 8.370 nan 0.000 0.460 231 Q N -0.688 119.160 119.800 0.080 0.000 2.096 231 Q HA -0.178 4.170 4.340 0.013 0.000 0.204 231 Q C 2.186 178.174 176.000 -0.021 0.000 0.982 231 Q CA 1.191 57.019 55.803 0.042 0.000 0.850 231 Q CB -0.247 28.513 28.738 0.037 0.000 0.901 231 Q HN 0.374 nan 8.270 nan 0.000 0.422 232 L N 1.118 122.347 121.223 0.009 0.000 2.012 232 L HA -0.220 4.128 4.340 0.013 0.000 0.210 232 L C 1.946 178.828 176.870 0.020 0.000 1.073 232 L CA 2.006 56.855 54.840 0.014 0.000 0.748 232 L CB -0.385 41.755 42.059 0.134 0.000 0.891 232 L HN 0.084 nan 8.230 nan 0.000 0.431 233 K N -0.755 119.680 120.400 0.059 0.000 2.063 233 K HA -0.178 4.150 4.320 0.013 0.000 0.208 233 K C 2.090 178.708 176.600 0.030 0.000 1.048 233 K CA 1.857 58.174 56.287 0.051 0.000 0.928 233 K CB -0.369 32.171 32.500 0.065 0.000 0.713 233 K HN 0.357 nan 8.250 nan 0.000 0.442 234 L N 0.651 121.891 121.223 0.029 0.000 2.046 234 L HA -0.215 4.133 4.340 0.013 0.000 0.208 234 L C 2.349 179.234 176.870 0.025 0.000 1.077 234 L CA 1.228 56.109 54.840 0.068 0.000 0.747 234 L CB -0.434 41.708 42.059 0.138 0.000 0.896 234 L HN 0.206 nan 8.230 nan 0.000 0.432 235 I N -0.213 120.221 120.570 -0.227 0.000 2.179 235 I HA -0.326 3.852 4.170 0.013 0.000 0.242 235 I C 2.379 178.462 176.117 -0.057 0.000 1.088 235 I CA 1.450 62.482 61.300 -0.446 0.000 1.357 235 I CB -0.231 37.447 38.000 -0.537 0.000 1.051 235 I HN 0.225 nan 8.210 nan 0.000 0.409 236 L N -0.024 121.197 121.223 -0.002 0.000 2.201 236 L HA -0.159 4.188 4.340 0.013 0.000 0.212 236 L C 2.679 179.591 176.870 0.070 0.000 1.105 236 L CA 0.888 55.761 54.840 0.056 0.000 0.775 236 L CB -0.633 41.453 42.059 0.045 0.000 0.913 236 L HN 0.227 nan 8.230 nan 0.000 0.440 237 R N 0.469 121.005 120.500 0.060 0.000 2.083 237 R HA -0.211 4.136 4.340 0.013 0.000 0.237 237 R C 2.312 178.662 176.300 0.084 0.000 1.137 237 R CA 1.596 57.733 56.100 0.061 0.000 0.951 237 R CB -0.170 30.159 30.300 0.048 0.000 0.851 237 R HN 0.203 nan 8.270 nan 0.000 0.434 238 L N 0.172 121.471 121.223 0.127 0.000 2.023 238 L HA -0.077 4.270 4.340 0.013 0.000 0.205 238 L C 1.980 178.998 176.870 0.248 0.000 1.073 238 L CA 1.619 56.545 54.840 0.143 0.000 0.745 238 L CB -0.105 42.075 42.059 0.203 0.000 0.900 238 L HN 0.168 nan 8.230 nan 0.000 0.435 239 V N -2.408 117.674 119.914 0.280 0.000 3.647 239 V HA 0.572 4.700 4.120 0.013 0.000 0.279 239 V C 0.885 177.108 176.094 0.215 0.000 1.314 239 V CA 0.102 62.602 62.300 0.333 0.000 1.125 239 V CB -1.144 30.924 31.823 0.409 0.000 0.907 239 V HN 0.664 nan 8.190 nan 0.000 0.434 240 G N 1.139 110.032 108.800 0.156 0.000 2.705 240 G HA2 -0.053 3.914 3.960 0.013 0.000 0.686 240 G HA3 -0.053 3.914 3.960 0.013 0.000 0.686 240 G C -0.246 174.704 174.900 0.082 0.000 1.285 240 G CA -0.323 44.839 45.100 0.103 0.000 0.800 240 G HN 1.321 nan 8.290 nan 0.000 0.611 241 T N 0.807 115.388 114.554 0.045 0.000 2.900 241 T HA 0.580 4.938 4.350 0.013 0.000 0.307 241 T C -1.534 173.172 174.700 0.010 0.000 1.065 241 T CA -0.376 61.734 62.100 0.016 0.000 1.105 241 T CB 1.256 70.114 68.868 -0.016 0.000 0.979 241 T HN 0.705 nan 8.240 nan 0.000 0.544 242 P HA 0.292 nan 4.420 nan 0.000 0.269 242 P C 0.568 177.844 177.300 -0.041 0.000 1.209 242 P CA -0.245 62.836 63.100 -0.033 0.000 0.776 242 P CB 0.411 32.046 31.700 -0.109 0.000 0.876 243 G N 0.538 109.323 108.800 -0.025 0.000 2.510 243 G HA2 0.391 4.359 3.960 0.013 0.000 0.280 243 G HA3 0.391 4.359 3.960 0.013 0.000 0.280 243 G C 1.069 175.945 174.900 -0.040 0.000 1.386 243 G CA 0.020 45.105 45.100 -0.025 0.000 1.047 243 G HN 0.462 nan 8.290 nan 0.000 0.527 244 A N -1.292 121.509 122.820 -0.031 0.000 1.898 244 A HA 0.004 4.332 4.320 0.013 0.000 0.216 244 A C 2.054 179.618 177.584 -0.033 0.000 1.181 244 A CA 2.024 54.040 52.037 -0.035 0.000 0.620 244 A CB -0.609 18.376 19.000 -0.025 0.000 0.819 244 A HN 0.711 nan 8.150 nan 0.000 0.442 245 E N -0.631 119.556 120.200 -0.020 0.000 2.058 245 E HA -0.215 4.143 4.350 0.013 0.000 0.194 245 E C 1.923 178.512 176.600 -0.018 0.000 0.997 245 E CA 1.520 57.913 56.400 -0.013 0.000 0.801 245 E CB -0.163 29.538 29.700 0.000 0.000 0.746 245 E HN 0.466 nan 8.360 nan 0.000 0.450 246 L N 0.849 122.057 121.223 -0.025 0.000 2.109 246 L HA -0.097 4.251 4.340 0.013 0.000 0.207 246 L C 2.143 178.956 176.870 -0.096 0.000 1.086 246 L CA 1.306 56.124 54.840 -0.037 0.000 0.760 246 L CB -0.416 41.628 42.059 -0.026 0.000 0.910 246 L HN 0.166 nan 8.230 nan 0.000 0.437 247 L N -0.499 120.653 121.223 -0.119 0.000 2.079 247 L HA -0.256 4.092 4.340 0.013 0.000 0.210 247 L C 2.544 179.345 176.870 -0.114 0.000 1.081 247 L CA 1.475 56.221 54.840 -0.156 0.000 0.752 247 L CB -0.524 41.456 42.059 -0.132 0.000 0.896 247 L HN 0.281 nan 8.230 nan 0.000 0.433 248 K N -0.029 120.329 120.400 -0.069 0.000 2.148 248 K HA -0.157 4.171 4.320 0.013 0.000 0.204 248 K C 2.002 178.583 176.600 -0.032 0.000 1.050 248 K CA 1.105 57.365 56.287 -0.044 0.000 0.942 248 K CB -0.015 32.469 32.500 -0.027 0.000 0.724 248 K HN 0.318 nan 8.250 nan 0.000 0.446 249 K N 0.630 121.013 120.400 -0.027 0.000 2.296 249 K HA 0.047 4.375 4.320 0.013 0.000 0.200 249 K C 0.585 177.193 176.600 0.013 0.000 1.048 249 K CA 0.390 56.681 56.287 0.006 0.000 0.966 249 K CB 0.080 32.596 32.500 0.028 0.000 0.754 249 K HN 0.085 nan 8.250 nan 0.000 0.466 250 I N 2.622 123.163 120.570 -0.048 0.000 2.483 250 I HA -0.099 4.079 4.170 0.013 0.000 0.291 250 I C 1.318 177.424 176.117 -0.019 0.000 1.112 250 I CA -0.174 61.090 61.300 -0.059 0.000 1.350 250 I CB 1.000 38.823 38.000 -0.297 0.000 1.419 250 I HN 0.172 nan 8.210 nan 0.000 0.523 251 S N 2.746 118.473 115.700 0.044 0.000 2.387 251 S HA -0.097 4.381 4.470 0.013 0.000 0.226 251 S C 1.184 175.804 174.600 0.034 0.000 1.026 251 S CA 0.016 58.240 58.200 0.040 0.000 0.972 251 S CB -0.106 63.131 63.200 0.061 0.000 0.814 251 S HN 0.628 nan 8.310 nan 0.000 0.477 252 S N 1.523 117.258 115.700 0.057 0.000 2.498 252 S HA 0.118 4.596 4.470 0.013 0.000 0.281 252 S C 0.925 175.537 174.600 0.020 0.000 1.265 252 S CA -0.382 57.850 58.200 0.053 0.000 1.071 252 S CB 0.731 63.989 63.200 0.097 0.000 0.894 252 S HN 0.534 nan 8.310 nan 0.000 0.491 253 E N 3.675 123.884 120.200 0.015 0.000 2.107 253 E HA -0.072 4.286 4.350 0.013 0.000 0.191 253 E C 2.059 178.665 176.600 0.011 0.000 0.982 253 E CA 1.137 57.538 56.400 0.002 0.000 0.809 253 E CB -0.213 29.489 29.700 0.002 0.000 0.756 253 E HN 0.742 nan 8.360 nan 0.000 0.459 254 S N -0.118 115.598 115.700 0.028 0.000 2.353 254 S HA -0.226 4.252 4.470 0.013 0.000 0.222 254 S C 2.077 176.721 174.600 0.074 0.000 1.035 254 S CA 1.518 59.744 58.200 0.044 0.000 1.025 254 S CB -0.403 62.820 63.200 0.038 0.000 0.902 254 S HN 0.409 nan 8.310 nan 0.000 0.440 255 A N 1.868 124.735 122.820 0.078 0.000 1.877 255 A HA -0.101 4.227 4.320 0.013 0.000 0.216 255 A C 2.261 179.844 177.584 -0.003 0.000 1.186 255 A CA 1.809 53.910 52.037 0.108 0.000 0.620 255 A CB -0.883 18.211 19.000 0.157 0.000 0.822 255 A HN 0.677 nan 8.150 nan 0.000 0.443 256 R N -0.016 120.436 120.500 -0.081 0.000 2.083 256 R HA -0.182 4.166 4.340 0.013 0.000 0.237 256 R C 2.234 178.482 176.300 -0.087 0.000 1.137 256 R CA 1.782 57.796 56.100 -0.143 0.000 0.951 256 R CB -0.459 29.770 30.300 -0.119 0.000 0.851 256 R HN 0.707 nan 8.270 nan 0.000 0.434 257 N N -0.328 118.358 118.700 -0.023 0.000 2.166 257 N HA -0.245 4.503 4.740 0.013 0.000 0.186 257 N C 1.760 177.284 175.510 0.024 0.000 1.019 257 N CA 1.404 54.452 53.050 -0.002 0.000 0.856 257 N CB -0.173 38.327 38.487 0.021 0.000 0.993 257 N HN 0.327 nan 8.380 nan 0.000 0.426 258 Y N 1.931 122.210 120.300 -0.035 0.000 2.200 258 Y HA -0.081 4.477 4.550 0.013 0.000 0.290 258 Y C 2.334 178.219 175.900 -0.025 0.000 1.137 258 Y CA 1.214 59.305 58.100 -0.015 0.000 1.163 258 Y CB -0.362 38.107 38.460 0.014 0.000 0.988 258 Y HN 0.009 nan 8.280 nan 0.000 0.518 259 I N 0.504 120.914 120.570 -0.266 0.000 2.208 259 I HA -0.327 3.851 4.170 0.013 0.000 0.245 259 I C 2.023 177.965 176.117 -0.292 0.000 1.097 259 I CA 1.579 62.677 61.300 -0.338 0.000 1.363 259 I CB -1.581 36.259 38.000 -0.267 0.000 1.051 259 I HN 0.373 nan 8.210 nan 0.000 0.413 260 Q N 0.674 120.350 119.800 -0.207 0.000 2.508 260 Q HA -0.120 4.228 4.340 0.013 0.000 0.214 260 Q C 2.108 178.022 176.000 -0.143 0.000 0.979 260 Q CA 1.379 57.093 55.803 -0.149 0.000 0.911 260 Q CB -0.120 28.555 28.738 -0.105 0.000 0.969 260 Q HN 0.626 nan 8.270 nan 0.000 0.504 261 S N -0.777 114.800 115.700 -0.205 0.000 2.501 261 S HA 0.080 4.558 4.470 0.013 0.000 0.220 261 S C 0.655 175.144 174.600 -0.185 0.000 0.997 261 S CA -0.227 57.872 58.200 -0.169 0.000 0.919 261 S CB 0.127 63.236 63.200 -0.151 0.000 0.778 261 S HN 0.173 nan 8.310 nan 0.000 0.523 262 L N 2.841 123.916 121.223 -0.246 0.000 2.305 262 L HA 0.315 4.663 4.340 0.013 0.000 0.281 262 L C 0.125 176.930 176.870 -0.108 0.000 1.085 262 L CA -0.553 54.173 54.840 -0.190 0.000 0.813 262 L CB 0.912 42.833 42.059 -0.230 0.000 1.157 262 L HN 0.057 nan 8.230 nan 0.000 0.436 263 T N 3.105 117.617 114.554 -0.069 0.000 2.871 263 T HA -0.028 4.329 4.350 0.013 0.000 0.296 263 T C 0.265 174.943 174.700 -0.037 0.000 0.998 263 T CA -0.025 62.049 62.100 -0.043 0.000 1.162 263 T CB 0.088 68.941 68.868 -0.025 0.000 0.947 263 T HN 0.490 nan 8.240 nan 0.000 0.536 264 Q N 2.731 122.512 119.800 -0.031 0.000 2.330 264 Q HA 0.275 4.623 4.340 0.013 0.000 0.279 264 Q C -0.214 175.782 176.000 -0.007 0.000 1.024 264 Q CA 0.529 56.319 55.803 -0.022 0.000 0.900 264 Q CB 0.433 29.159 28.738 -0.020 0.000 1.221 264 Q HN 0.566 nan 8.270 nan 0.000 0.396 265 M N 4.077 123.679 119.600 0.003 0.000 2.393 265 M HA 0.442 4.930 4.480 0.013 0.000 0.299 265 M C -2.441 173.879 176.300 0.032 0.000 1.103 265 M CA -2.095 53.216 55.300 0.018 0.000 0.910 265 M CB 2.472 35.086 32.600 0.023 0.000 1.659 265 M HN 0.391 nan 8.290 nan 0.000 0.445 266 P HA 0.225 nan 4.420 nan 0.000 0.284 266 P C -1.284 176.062 177.300 0.076 0.000 1.258 266 P CA -0.603 62.526 63.100 0.049 0.000 0.824 266 P CB 0.833 32.556 31.700 0.039 0.000 1.038 267 K N 2.701 123.158 120.400 0.095 0.000 2.527 267 K HA 0.049 4.377 4.320 0.013 0.000 0.278 267 K C 0.193 176.887 176.600 0.157 0.000 0.981 267 K CA 0.228 56.605 56.287 0.150 0.000 1.009 267 K CB 0.069 32.652 32.500 0.138 0.000 0.895 267 K HN 0.433 nan 8.250 nan 0.000 0.493 268 M N 2.370 122.101 119.600 0.219 0.000 2.267 268 M HA 0.072 4.559 4.480 0.013 0.000 0.303 268 M C 0.588 177.052 176.300 0.273 0.000 1.164 268 M CA -0.563 54.845 55.300 0.179 0.000 1.060 268 M CB 0.516 33.173 32.600 0.096 0.000 1.455 268 M HN 0.557 nan 8.290 nan 0.000 0.483 269 N N 0.846 119.658 118.700 0.186 0.000 2.402 269 N HA 0.078 4.825 4.740 0.013 0.000 0.252 269 N C 0.005 175.687 175.510 0.286 0.000 1.118 269 N CA 0.134 53.309 53.050 0.208 0.000 0.945 269 N CB 0.378 38.929 38.487 0.107 0.000 1.147 269 N HN 0.436 nan 8.380 nan 0.000 0.495 270 F N 2.419 122.410 119.950 0.068 0.000 2.216 270 F HA -0.066 4.469 4.527 0.013 0.000 0.300 270 F C 2.296 178.191 175.800 0.159 0.000 1.085 270 F CA 0.849 58.939 58.000 0.150 0.000 1.326 270 F CB -0.860 38.268 39.000 0.213 0.000 1.027 270 F HN 0.644 nan 8.300 nan 0.000 0.497 271 A N 0.083 123.067 122.820 0.273 0.000 1.940 271 A HA -0.241 4.087 4.320 0.013 0.000 0.219 271 A C 2.000 179.639 177.584 0.092 0.000 1.176 271 A CA 2.081 54.216 52.037 0.163 0.000 0.631 271 A CB -1.058 18.006 19.000 0.108 0.000 0.814 271 A HN 0.515 nan 8.150 nan 0.000 0.446 272 N N -0.849 117.884 118.700 0.056 0.000 2.446 272 N HA 0.022 4.770 4.740 0.013 0.000 0.179 272 N C 1.309 176.758 175.510 -0.101 0.000 1.054 272 N CA 0.697 53.741 53.050 -0.010 0.000 0.905 272 N CB 0.154 38.638 38.487 -0.005 0.000 0.973 272 N HN 0.310 nan 8.380 nan 0.000 0.448 273 V N 0.070 119.867 119.914 -0.194 0.000 2.374 273 V HA -0.030 4.098 4.120 0.013 0.000 0.241 273 V C 0.327 176.057 176.094 -0.605 0.000 1.034 273 V CA 1.161 63.154 62.300 -0.512 0.000 1.037 273 V CB -0.232 31.075 31.823 -0.861 0.000 0.682 273 V HN 0.148 nan 8.190 nan 0.000 0.463 274 F N 0.800 120.696 119.950 -0.090 0.000 2.640 274 F HA 0.447 4.983 4.527 0.014 0.000 0.331 274 F C 0.436 176.214 175.800 -0.037 0.000 1.200 274 F CA -0.389 57.566 58.000 -0.074 0.000 1.278 274 F CB -0.748 38.205 39.000 -0.079 0.000 1.571 274 F HN -0.017 nan 8.300 nan 0.000 0.576 275 I N 1.588 122.185 120.570 0.045 0.000 2.826 275 I HA 0.034 4.212 4.170 0.013 0.000 0.295 275 I C 1.456 177.606 176.117 0.055 0.000 1.213 275 I CA 1.137 62.459 61.300 0.037 0.000 1.436 275 I CB 0.065 38.063 38.000 -0.003 0.000 1.348 275 I HN 0.777 nan 8.210 nan 0.000 0.570 276 G N 4.093 112.924 108.800 0.052 0.000 2.199 276 G HA2 -0.223 3.745 3.960 0.013 0.000 0.254 276 G HA3 -0.223 3.745 3.960 0.013 0.000 0.254 276 G C 0.347 175.279 174.900 0.054 0.000 0.982 276 G CA -0.032 45.095 45.100 0.046 0.000 0.632 276 G HN 1.019 nan 8.290 nan 0.000 0.529 277 A N 0.071 122.934 122.820 0.070 0.000 2.340 277 A HA 0.605 4.933 4.320 0.013 0.000 0.268 277 A C 0.700 178.312 177.584 0.046 0.000 1.100 277 A CA 0.233 52.304 52.037 0.058 0.000 0.803 277 A CB 0.312 19.343 19.000 0.052 0.000 1.043 277 A HN 0.765 nan 8.150 nan 0.000 0.488 278 N N 2.003 120.734 118.700 0.052 0.000 2.142 278 N HA -0.049 4.698 4.740 0.013 0.000 0.282 278 N C -1.747 173.782 175.510 0.031 0.000 1.342 278 N CA -0.852 52.239 53.050 0.068 0.000 0.831 278 N CB 0.631 39.213 38.487 0.157 0.000 1.083 278 N HN 0.232 nan 8.380 nan 0.000 0.492 279 P HA -0.091 nan 4.420 nan 0.000 0.221 279 P C 1.350 178.662 177.300 0.020 0.000 1.145 279 P CA 0.909 64.026 63.100 0.028 0.000 0.795 279 P CB 0.287 32.007 31.700 0.034 0.000 0.775 280 L N -1.258 119.998 121.223 0.055 0.000 2.072 280 L HA -0.092 4.256 4.340 0.013 0.000 0.205 280 L C 2.509 179.289 176.870 -0.151 0.000 1.079 280 L CA 1.280 56.188 54.840 0.113 0.000 0.752 280 L CB -1.220 40.998 42.059 0.265 0.000 0.906 280 L HN -0.054 nan 8.230 nan 0.000 0.436 281 A N 0.123 122.692 122.820 -0.419 0.000 1.873 281 A HA -0.203 4.125 4.320 0.013 0.000 0.218 281 A C 2.355 179.646 177.584 -0.489 0.000 1.193 281 A CA 2.212 53.729 52.037 -0.865 0.000 0.629 281 A CB -1.022 17.600 19.000 -0.630 0.000 0.826 281 A HN 0.174 nan 8.150 nan 0.000 0.447 282 V N 0.403 120.170 119.914 -0.245 0.000 2.255 282 V HA -0.325 3.802 4.120 0.013 0.000 0.247 282 V C 2.346 178.381 176.094 -0.098 0.000 1.051 282 V CA 2.689 64.929 62.300 -0.100 0.000 1.018 282 V CB -0.981 30.870 31.823 0.047 0.000 0.641 282 V HN 0.779 nan 8.190 nan 0.000 0.445 283 D N -0.445 119.904 120.400 -0.085 0.000 2.116 283 D HA -0.225 4.423 4.640 0.013 0.000 0.193 283 D C 1.996 178.215 176.300 -0.136 0.000 0.998 283 D CA 1.586 55.555 54.000 -0.052 0.000 0.836 283 D CB -0.165 40.685 40.800 0.083 0.000 0.951 283 D HN 0.269 nan 8.370 nan 0.000 0.449 284 L N 0.226 121.245 121.223 -0.339 0.000 2.042 284 L HA -0.097 4.251 4.340 0.013 0.000 0.210 284 L C 2.159 178.842 176.870 -0.311 0.000 1.076 284 L CA 1.496 56.005 54.840 -0.552 0.000 0.749 284 L CB -0.575 40.955 42.059 -0.882 0.000 0.893 284 L HN 0.245 nan 8.230 nan 0.000 0.432 285 L N -0.714 120.339 121.223 -0.285 0.000 2.042 285 L HA -0.249 4.098 4.340 0.013 0.000 0.210 285 L C 2.516 179.359 176.870 -0.044 0.000 1.076 285 L CA 1.635 56.378 54.840 -0.161 0.000 0.749 285 L CB -0.509 41.435 42.059 -0.191 0.000 0.893 285 L HN 0.404 nan 8.230 nan 0.000 0.432 286 E N -0.195 119.884 120.200 -0.201 0.000 2.204 286 E HA -0.213 4.144 4.350 0.013 0.000 0.194 286 E C 2.004 178.474 176.600 -0.216 0.000 0.989 286 E CA 0.904 57.018 56.400 -0.476 0.000 0.824 286 E CB 0.060 29.414 29.700 -0.577 0.000 0.756 286 E HN 0.482 nan 8.360 nan 0.000 0.477 287 K N -0.096 120.228 120.400 -0.127 0.000 2.305 287 K HA 0.087 4.415 4.320 0.013 0.000 0.199 287 K C 1.991 178.588 176.600 -0.005 0.000 1.047 287 K CA 0.587 56.845 56.287 -0.048 0.000 0.976 287 K CB 0.178 32.664 32.500 -0.022 0.000 0.765 287 K HN 0.111 nan 8.250 nan 0.000 0.474 288 M N 0.339 119.920 119.600 -0.031 0.000 2.248 288 M HA 0.014 4.502 4.480 0.013 0.000 0.265 288 M C 0.851 177.163 176.300 0.020 0.000 1.079 288 M CA 1.025 56.323 55.300 -0.004 0.000 1.150 288 M CB 0.130 32.692 32.600 -0.063 0.000 1.366 288 M HN -0.008 nan 8.290 nan 0.000 0.433 289 L N 1.802 123.015 121.223 -0.017 0.000 2.648 289 L HA 0.245 4.593 4.340 0.013 0.000 0.238 289 L C -0.816 176.210 176.870 0.260 0.000 1.316 289 L CA -0.585 54.215 54.840 -0.066 0.000 1.241 289 L CB -0.175 41.851 42.059 -0.054 0.000 1.499 289 L HN -0.054 nan 8.230 nan 0.000 0.411 290 V N 0.958 121.081 119.914 0.349 0.000 2.417 290 V HA 0.115 4.243 4.120 0.013 0.000 0.291 290 V C 0.942 177.288 176.094 0.420 0.000 1.024 290 V CA -0.505 61.983 62.300 0.314 0.000 0.861 290 V CB 2.417 34.347 31.823 0.179 0.000 0.985 290 V HN 0.364 nan 8.190 nan 0.000 0.436 291 L N 3.003 124.431 121.223 0.342 0.000 1.994 291 L HA -0.001 4.346 4.340 0.013 0.000 0.208 291 L C 1.247 178.235 176.870 0.198 0.000 1.071 291 L CA 1.748 56.737 54.840 0.248 0.000 0.745 291 L CB -0.375 41.814 42.059 0.216 0.000 0.892 291 L HN 0.783 nan 8.230 nan 0.000 0.431 292 D N -1.325 119.177 120.400 0.170 0.000 2.346 292 D HA 0.006 4.653 4.640 0.013 0.000 0.260 292 D C 1.451 177.832 176.300 0.135 0.000 1.252 292 D CA 0.721 54.804 54.000 0.139 0.000 0.895 292 D CB 1.045 41.904 40.800 0.098 0.000 1.097 292 D HN 0.332 nan 8.370 nan 0.000 0.489 293 S N 2.715 118.492 115.700 0.129 0.000 2.419 293 S HA -0.199 4.279 4.470 0.013 0.000 0.235 293 S C 1.182 175.835 174.600 0.090 0.000 1.019 293 S CA 0.750 59.019 58.200 0.114 0.000 0.982 293 S CB 0.030 63.288 63.200 0.096 0.000 0.789 293 S HN 0.454 nan 8.310 nan 0.000 0.490 294 D N 1.837 122.283 120.400 0.077 0.000 2.264 294 D HA 0.016 4.663 4.640 0.013 0.000 0.208 294 D C 1.573 177.909 176.300 0.060 0.000 0.966 294 D CA 0.970 55.005 54.000 0.058 0.000 0.864 294 D CB -0.099 40.731 40.800 0.049 0.000 0.933 294 D HN 0.603 nan 8.370 nan 0.000 0.499 295 K N -0.113 120.331 120.400 0.073 0.000 2.358 295 K HA 0.153 4.481 4.320 0.013 0.000 0.197 295 K C 0.792 177.441 176.600 0.080 0.000 1.025 295 K CA -0.324 56.005 56.287 0.069 0.000 1.104 295 K CB 1.082 33.622 32.500 0.066 0.000 0.855 295 K HN -0.094 nan 8.250 nan 0.000 0.531 296 R N 1.633 122.193 120.500 0.101 0.000 2.594 296 R HA 0.186 4.534 4.340 0.013 0.000 0.272 296 R C 0.042 176.395 176.300 0.090 0.000 1.074 296 R CA -0.160 56.009 56.100 0.115 0.000 1.105 296 R CB 0.493 30.887 30.300 0.156 0.000 1.008 296 R HN 0.081 nan 8.270 nan 0.000 0.472 297 I N 2.214 122.833 120.570 0.082 0.000 2.754 297 I HA -0.041 4.137 4.170 0.013 0.000 0.285 297 I C 0.662 176.831 176.117 0.087 0.000 1.166 297 I CA 0.407 61.753 61.300 0.077 0.000 1.417 297 I CB 0.908 38.950 38.000 0.070 0.000 1.382 297 I HN 0.740 nan 8.210 nan 0.000 0.588 298 T N 3.614 118.219 114.554 0.086 0.000 2.847 298 T HA 0.459 4.816 4.350 0.013 0.000 0.279 298 T C 1.038 175.797 174.700 0.099 0.000 0.984 298 T CA -0.165 61.994 62.100 0.097 0.000 0.988 298 T CB 1.589 70.507 68.868 0.084 0.000 1.040 298 T HN 0.704 nan 8.240 nan 0.000 0.528 299 A N 1.005 123.893 122.820 0.113 0.000 1.902 299 A HA 0.197 4.524 4.320 0.013 0.000 0.217 299 A C 2.656 180.264 177.584 0.040 0.000 1.181 299 A CA 1.885 53.955 52.037 0.054 0.000 0.623 299 A CB -1.609 17.395 19.000 0.006 0.000 0.818 299 A HN 1.263 nan 8.150 nan 0.000 0.443 300 A N -0.488 122.368 122.820 0.061 0.000 1.851 300 A HA -0.275 4.052 4.320 0.013 0.000 0.216 300 A C 2.134 179.762 177.584 0.074 0.000 1.195 300 A CA 1.929 54.007 52.037 0.067 0.000 0.622 300 A CB -0.759 18.285 19.000 0.073 0.000 0.831 300 A HN 0.639 nan 8.150 nan 0.000 0.444 301 Q N -0.753 119.095 119.800 0.080 0.000 2.084 301 Q HA -0.053 4.294 4.340 0.013 0.000 0.202 301 Q C 2.353 178.423 176.000 0.117 0.000 0.978 301 Q CA 1.454 57.310 55.803 0.088 0.000 0.844 301 Q CB -0.408 28.382 28.738 0.086 0.000 0.898 301 Q HN 0.691 nan 8.270 nan 0.000 0.426 302 A N 0.611 123.507 122.820 0.127 0.000 1.969 302 A HA -0.125 4.203 4.320 0.013 0.000 0.218 302 A C 1.997 179.753 177.584 0.287 0.000 1.169 302 A CA 0.951 53.109 52.037 0.202 0.000 0.635 302 A CB -0.521 18.576 19.000 0.163 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.445 303 L N -1.112 120.179 121.223 0.114 0.000 2.201 303 L HA -0.112 4.236 4.340 0.013 0.000 0.212 303 L C 2.627 179.376 176.870 -0.202 0.000 1.105 303 L CA 0.892 55.753 54.840 0.035 0.000 0.775 303 L CB -0.220 41.855 42.059 0.027 0.000 0.913 303 L HN 0.417 nan 8.230 nan 0.000 0.440 304 A N -2.332 120.361 122.820 -0.211 0.000 2.275 304 A HA -0.028 4.300 4.320 0.013 0.000 0.212 304 A C 0.878 178.446 177.584 -0.027 0.000 1.201 304 A CA -0.185 51.639 52.037 -0.356 0.000 0.843 304 A CB -0.599 18.340 19.000 -0.103 0.000 0.873 304 A HN 0.299 nan 8.150 nan 0.000 0.492 305 H N -0.030 119.076 119.070 0.060 0.000 2.790 305 H HA 0.280 4.844 4.556 0.013 0.000 0.358 305 H C 1.441 176.824 175.328 0.093 0.000 1.103 305 H CA 0.501 56.607 56.048 0.095 0.000 1.426 305 H CB 1.167 31.011 29.762 0.137 0.000 1.424 305 H HN 0.163 nan 8.280 nan 0.000 0.599 306 A N 5.026 127.689 122.820 -0.262 0.000 2.024 306 A HA -0.260 4.068 4.320 0.013 0.000 0.220 306 A C 2.033 179.667 177.584 0.083 0.000 1.164 306 A CA 1.347 53.336 52.037 -0.080 0.000 0.643 306 A CB -0.962 17.936 19.000 -0.171 0.000 0.806 306 A HN 0.865 nan 8.150 nan 0.000 0.451 307 Y N -0.371 119.996 120.300 0.112 0.000 2.228 307 Y HA -0.230 4.328 4.550 0.013 0.000 0.285 307 Y C 1.004 176.743 175.900 -0.267 0.000 1.178 307 Y CA 1.613 59.621 58.100 -0.153 0.000 1.202 307 Y CB -0.388 37.819 38.460 -0.421 0.000 0.974 307 Y HN 0.339 nan 8.280 nan 0.000 0.527 308 F N -1.240 118.797 119.950 0.144 0.000 2.684 308 F HA 0.374 4.910 4.527 0.014 0.000 0.298 308 F C 1.853 177.677 175.800 0.039 0.000 1.120 308 F CA 0.088 58.132 58.000 0.074 0.000 1.332 308 F CB -0.356 38.784 39.000 0.235 0.000 0.986 308 F HN 0.034 nan 8.300 nan 0.000 0.524 309 A N 0.737 123.625 122.820 0.114 0.000 1.978 309 A HA -0.276 4.052 4.320 0.013 0.000 0.220 309 A C 2.275 179.848 177.584 -0.017 0.000 1.170 309 A CA 2.092 54.173 52.037 0.074 0.000 0.636 309 A CB -0.551 18.460 19.000 0.017 0.000 0.810 309 A HN 0.626 nan 8.150 nan 0.000 0.448 310 Q N -2.715 116.998 119.800 -0.145 0.000 2.311 310 Q HA -0.038 4.310 4.340 0.013 0.000 0.203 310 Q C 1.418 177.140 176.000 -0.463 0.000 0.954 310 Q CA 1.474 57.072 55.803 -0.342 0.000 0.885 310 Q CB -0.391 28.039 28.738 -0.514 0.000 0.963 310 Q HN 0.751 nan 8.270 nan 0.000 0.471 311 Y N -0.267 119.921 120.300 -0.187 0.000 2.498 311 Y HA 0.154 4.711 4.550 0.012 0.000 0.259 311 Y C 0.834 176.455 175.900 -0.464 0.000 1.086 311 Y CA -0.511 57.310 58.100 -0.466 0.000 1.287 311 Y CB 0.465 38.385 38.460 -0.900 0.000 1.146 311 Y HN 0.231 nan 8.280 nan 0.000 0.523 312 H N 1.699 120.698 119.070 -0.117 0.000 3.026 312 H HA 0.050 4.615 4.556 0.014 0.000 0.289 312 H C -1.122 174.265 175.328 0.098 0.000 1.022 312 H CA 0.401 56.508 56.048 0.099 0.000 1.477 312 H CB 0.488 30.370 29.762 0.199 0.000 1.510 312 H HN 0.180 nan 8.280 nan 0.000 0.535 313 D N 6.895 127.179 120.400 -0.194 0.000 2.476 313 D HA 0.220 4.867 4.640 0.013 0.000 0.251 313 D C -2.094 174.083 176.300 -0.206 0.000 1.291 313 D CA -2.238 51.622 54.000 -0.233 0.000 0.939 313 D CB 1.955 42.727 40.800 -0.046 0.000 1.221 313 D HN 0.264 nan 8.370 nan 0.000 0.567 314 P HA -0.026 nan 4.420 nan 0.000 0.222 314 P C 0.295 177.598 177.300 0.005 0.000 1.147 314 P CA 0.806 63.858 63.100 -0.081 0.000 0.790 314 P CB 0.349 32.022 31.700 -0.046 0.000 0.780 315 D N -1.450 118.943 120.400 -0.011 0.000 2.340 315 D HA -0.036 4.612 4.640 0.013 0.000 0.220 315 D C 0.391 176.708 176.300 0.028 0.000 1.039 315 D CA 0.700 54.708 54.000 0.014 0.000 0.866 315 D CB 0.041 40.844 40.800 0.004 0.000 0.913 315 D HN 0.190 nan 8.370 nan 0.000 0.523 316 D N 0.714 121.137 120.400 0.039 0.000 2.788 316 D HA 0.070 4.718 4.640 0.013 0.000 0.289 316 D C -0.605 175.747 176.300 0.087 0.000 1.340 316 D CA -0.112 53.920 54.000 0.054 0.000 0.831 316 D CB 0.078 40.913 40.800 0.058 0.000 1.103 316 D HN -0.091 nan 8.370 nan 0.000 0.476 317 E N 1.436 121.696 120.200 0.100 0.000 3.386 317 E HA 0.221 4.579 4.350 0.013 0.000 0.236 317 E C -2.390 174.298 176.600 0.147 0.000 1.227 317 E CA -1.527 54.950 56.400 0.129 0.000 0.970 317 E CB 1.473 31.255 29.700 0.136 0.000 1.343 317 E HN 0.228 nan 8.360 nan 0.000 0.397 318 P HA 0.031 nan 4.420 nan 0.000 0.272 318 P C 0.028 177.485 177.300 0.262 0.000 1.230 318 P CA -0.346 62.879 63.100 0.207 0.000 0.788 318 P CB 0.970 32.800 31.700 0.217 0.000 0.949 319 V N -1.865 118.162 119.914 0.189 0.000 2.966 319 V HA 0.822 4.949 4.120 0.013 0.000 0.317 319 V C 0.067 176.186 176.094 0.042 0.000 1.070 319 V CA -1.157 61.198 62.300 0.091 0.000 1.008 319 V CB 0.819 32.662 31.823 0.035 0.000 1.070 319 V HN 0.737 nan 8.190 nan 0.000 0.457 320 A N 1.638 124.265 122.820 -0.322 0.000 2.304 320 A HA 0.511 4.838 4.320 0.013 0.000 0.271 320 A C 0.062 177.611 177.584 -0.060 0.000 1.091 320 A CA -0.513 51.244 52.037 -0.467 0.000 0.812 320 A CB -0.089 18.363 19.000 -0.913 0.000 1.056 320 A HN 0.977 nan 8.150 nan 0.000 0.489 321 D N 0.989 121.421 120.400 0.054 0.000 2.368 321 D HA 0.300 4.948 4.640 0.013 0.000 0.240 321 D C -2.319 174.147 176.300 0.277 0.000 1.169 321 D CA -0.599 53.484 54.000 0.140 0.000 0.906 321 D CB -0.128 40.721 40.800 0.081 0.000 1.187 321 D HN 0.205 nan 8.370 nan 0.000 0.435 322 P HA -0.010 nan 4.420 nan 0.000 0.264 322 P C -0.794 176.609 177.300 0.172 0.000 1.193 322 P CA 0.168 63.357 63.100 0.149 0.000 0.763 322 P CB 0.075 31.833 31.700 0.098 0.000 0.810 323 Y N 3.128 123.344 120.300 -0.140 0.000 2.342 323 Y HA 0.275 4.831 4.550 0.011 0.000 0.338 323 Y C -0.095 175.751 175.900 -0.090 0.000 0.965 323 Y CA -1.004 56.909 58.100 -0.312 0.000 1.159 323 Y CB 0.631 38.791 38.460 -0.500 0.000 1.157 323 Y HN 0.256 nan 8.280 nan 0.000 0.486 324 D N 5.826 125.966 120.400 -0.434 0.000 2.365 324 D HA 0.071 4.719 4.640 0.013 0.000 0.237 324 D C -0.356 175.691 176.300 -0.421 0.000 1.190 324 D CA -0.118 53.709 54.000 -0.287 0.000 0.867 324 D CB 0.740 41.481 40.800 -0.099 0.000 1.050 324 D HN 0.818 nan 8.370 nan 0.000 0.491 325 Q N 1.668 121.272 119.800 -0.327 0.000 2.241 325 Q HA 0.136 4.484 4.340 0.013 0.000 0.296 325 Q C 0.796 176.640 176.000 -0.261 0.000 0.889 325 Q CA -0.447 55.178 55.803 -0.298 0.000 1.089 325 Q CB 0.223 28.795 28.738 -0.276 0.000 1.195 325 Q HN 0.286 nan 8.270 nan 0.000 0.451 326 S N 0.543 116.210 115.700 -0.055 0.000 2.442 326 S HA -0.209 4.269 4.470 0.013 0.000 0.236 326 S C 1.634 176.260 174.600 0.044 0.000 1.007 326 S CA 0.834 59.027 58.200 -0.011 0.000 0.965 326 S CB -0.861 62.362 63.200 0.038 0.000 0.773 326 S HN 0.668 nan 8.310 nan 0.000 0.504 327 F N 2.173 122.205 119.950 0.136 0.000 2.269 327 F HA 0.122 4.656 4.527 0.012 0.000 0.301 327 F C 2.060 178.043 175.800 0.305 0.000 1.082 327 F CA 1.019 59.193 58.000 0.289 0.000 1.360 327 F CB -0.680 38.619 39.000 0.499 0.000 1.041 327 F HN 0.056 nan 8.300 nan 0.000 0.512 328 E N 1.050 120.843 120.200 -0.677 0.000 2.160 328 E HA -0.160 4.198 4.350 0.013 0.000 0.195 328 E C 1.970 178.513 176.600 -0.095 0.000 0.991 328 E CA 1.532 57.646 56.400 -0.477 0.000 0.810 328 E CB -0.447 28.939 29.700 -0.524 0.000 0.742 328 E HN 0.627 nan 8.360 nan 0.000 0.466 329 S N -0.163 115.514 115.700 -0.037 0.000 2.582 329 S HA 0.209 4.687 4.470 0.013 0.000 0.234 329 S C 0.604 175.254 174.600 0.083 0.000 0.961 329 S CA -0.505 57.707 58.200 0.020 0.000 0.953 329 S CB 0.382 63.575 63.200 -0.011 0.000 0.800 329 S HN -0.021 nan 8.310 nan 0.000 0.471 330 R N 1.620 122.225 120.500 0.175 0.000 2.460 330 R HA 0.316 4.663 4.340 0.013 0.000 0.303 330 R C -1.505 174.961 176.300 0.276 0.000 0.968 330 R CA -0.426 55.785 56.100 0.185 0.000 0.889 330 R CB 0.625 31.037 30.300 0.187 0.000 1.123 330 R HN 0.237 nan 8.270 nan 0.000 0.455 331 D N 6.467 126.954 120.400 0.145 0.000 2.412 331 D HA 0.246 4.894 4.640 0.013 0.000 0.224 331 D C -0.163 176.145 176.300 0.014 0.000 1.093 331 D CA -0.144 53.953 54.000 0.162 0.000 0.850 331 D CB 1.513 42.374 40.800 0.101 0.000 1.046 331 D HN 0.312 nan 8.370 nan 0.000 0.507 332 L N 1.123 122.320 121.223 -0.044 0.000 2.286 332 L HA 0.508 4.856 4.340 0.013 0.000 0.265 332 L C 0.310 177.091 176.870 -0.149 0.000 1.012 332 L CA -1.117 53.484 54.840 -0.398 0.000 0.818 332 L CB 1.578 42.893 42.059 -1.240 0.000 1.337 332 L HN 0.065 nan 8.230 nan 0.000 0.438 333 L N 0.887 122.007 121.223 -0.171 0.000 2.439 333 L HA 0.253 4.601 4.340 0.013 0.000 0.261 333 L C 1.336 178.234 176.870 0.046 0.000 1.153 333 L CA -0.278 54.549 54.840 -0.022 0.000 0.808 333 L CB 0.941 42.971 42.059 -0.048 0.000 1.126 333 L HN 0.585 nan 8.230 nan 0.000 0.460 334 I N 0.581 121.239 120.570 0.146 0.000 2.113 334 I HA -0.355 3.823 4.170 0.013 0.000 0.242 334 I C 1.738 177.906 176.117 0.086 0.000 1.064 334 I CA 1.590 63.013 61.300 0.204 0.000 1.320 334 I CB -0.151 37.933 38.000 0.140 0.000 1.028 334 I HN 0.788 nan 8.210 nan 0.000 0.406 335 D N 0.500 120.890 120.400 -0.017 0.000 2.158 335 D HA -0.196 4.451 4.640 0.013 0.000 0.197 335 D C 2.154 178.388 176.300 -0.109 0.000 0.995 335 D CA 1.287 55.236 54.000 -0.086 0.000 0.846 335 D CB -0.081 40.670 40.800 -0.081 0.000 0.941 335 D HN 0.426 nan 8.370 nan 0.000 0.456 336 E N -0.974 119.137 120.200 -0.148 0.000 2.072 336 E HA -0.130 4.228 4.350 0.013 0.000 0.190 336 E C 2.181 178.617 176.600 -0.272 0.000 0.982 336 E CA 0.605 56.852 56.400 -0.256 0.000 0.803 336 E CB -0.206 29.272 29.700 -0.370 0.000 0.755 336 E HN 0.451 nan 8.360 nan 0.000 0.453 337 W N 1.726 122.978 121.300 -0.079 0.000 2.338 337 W HA -0.192 4.475 4.660 0.012 0.000 0.304 337 W C 2.494 179.005 176.519 -0.013 0.000 1.212 337 W CA 0.941 58.244 57.345 -0.069 0.000 1.264 337 W CB -0.047 29.454 29.460 0.068 0.000 1.142 337 W HN 0.019 nan 8.180 nan 0.000 0.512 338 K N 0.216 120.662 120.400 0.078 0.000 2.063 338 K HA -0.231 4.097 4.320 0.013 0.000 0.208 338 K C 2.332 178.962 176.600 0.050 0.000 1.048 338 K CA 1.867 57.976 56.287 -0.296 0.000 0.928 338 K CB -0.537 31.553 32.500 -0.682 0.000 0.713 338 K HN -0.017 nan 8.250 nan 0.000 0.442 339 S N 0.398 116.098 115.700 0.000 0.000 2.355 339 S HA -0.060 4.418 4.470 0.013 0.000 0.222 339 S C 1.905 176.558 174.600 0.088 0.000 1.031 339 S CA 1.040 59.261 58.200 0.034 0.000 0.993 339 S CB -0.270 62.903 63.200 -0.044 0.000 0.859 339 S HN 0.359 nan 8.310 nan 0.000 0.453 340 L N 0.731 121.960 121.223 0.011 0.000 2.042 340 L HA -0.124 4.224 4.340 0.013 0.000 0.210 340 L C 2.752 179.776 176.870 0.257 0.000 1.076 340 L CA 1.706 56.548 54.840 0.002 0.000 0.749 340 L CB -1.233 40.580 42.059 -0.409 0.000 0.893 340 L HN 0.360 nan 8.230 nan 0.000 0.432 341 T N -1.415 113.376 114.554 0.395 0.000 2.777 341 T HA -0.241 4.117 4.350 0.013 0.000 0.266 341 T C 1.709 176.622 174.700 0.355 0.000 1.040 341 T CA 1.283 63.724 62.100 0.569 0.000 1.141 341 T CB -0.374 68.968 68.868 0.791 0.000 0.868 341 T HN 0.279 nan 8.240 nan 0.000 0.444 342 Y N 2.433 122.775 120.300 0.070 0.000 2.165 342 Y HA -0.193 4.366 4.550 0.014 0.000 0.286 342 Y C 2.037 177.832 175.900 -0.175 0.000 1.155 342 Y CA 1.376 59.233 58.100 -0.405 0.000 1.164 342 Y CB -0.477 37.691 38.460 -0.487 0.000 0.978 342 Y HN 0.153 nan 8.280 nan 0.000 0.513 343 D N -0.065 120.305 120.400 -0.050 0.000 2.117 343 D HA -0.166 4.482 4.640 0.013 0.000 0.197 343 D C 2.038 178.307 176.300 -0.050 0.000 0.987 343 D CA 1.471 55.426 54.000 -0.076 0.000 0.829 343 D CB -0.154 40.669 40.800 0.037 0.000 0.961 343 D HN 0.464 nan 8.370 nan 0.000 0.460 344 E N 0.473 120.703 120.200 0.051 0.000 2.072 344 E HA -0.088 4.270 4.350 0.013 0.000 0.191 344 E C 2.476 179.104 176.600 0.047 0.000 0.985 344 E CA 0.297 56.745 56.400 0.081 0.000 0.801 344 E CB -0.227 29.550 29.700 0.130 0.000 0.750 344 E HN 0.167 nan 8.360 nan 0.000 0.452 345 V N 1.938 121.835 119.914 -0.029 0.000 2.261 345 V HA -0.246 3.881 4.120 0.013 0.000 0.246 345 V C 2.387 178.437 176.094 -0.072 0.000 1.047 345 V CA 1.316 63.581 62.300 -0.059 0.000 1.015 345 V CB -0.408 31.336 31.823 -0.130 0.000 0.642 345 V HN 0.202 nan 8.190 nan 0.000 0.446 346 I N 1.279 121.693 120.570 -0.259 0.000 2.361 346 I HA -0.143 4.035 4.170 0.013 0.000 0.251 346 I C 2.486 178.565 176.117 -0.063 0.000 1.133 346 I CA 2.182 63.338 61.300 -0.239 0.000 1.413 346 I CB -1.288 36.438 38.000 -0.457 0.000 1.073 346 I HN 0.558 nan 8.210 nan 0.000 0.424 347 S N -0.266 115.422 115.700 -0.020 0.000 2.524 347 S HA -0.002 4.476 4.470 0.013 0.000 0.216 347 S C 0.828 175.469 174.600 0.068 0.000 0.987 347 S CA -0.486 57.725 58.200 0.018 0.000 0.909 347 S CB -0.836 62.372 63.200 0.014 0.000 0.781 347 S HN 0.231 nan 8.310 nan 0.000 0.521 348 F N 3.049 122.991 119.950 -0.012 0.000 2.607 348 F HA 0.383 4.919 4.527 0.015 0.000 0.374 348 F C -0.414 175.398 175.800 0.021 0.000 1.104 348 F CA -0.196 57.813 58.000 0.014 0.000 1.296 348 F CB 0.575 39.591 39.000 0.027 0.000 1.085 348 F HN -0.077 nan 8.300 nan 0.000 0.584 349 V N 8.292 127.629 119.914 -0.961 0.000 2.409 349 V HA 0.330 4.458 4.120 0.013 0.000 0.291 349 V C -1.964 173.416 176.094 -1.190 0.000 1.020 349 V CA -1.756 60.094 62.300 -0.751 0.000 0.848 349 V CB 1.377 32.985 31.823 -0.358 0.000 0.990 349 V HN 0.690 nan 8.190 nan 0.000 0.430 350 P HA 0.229 nan 4.420 nan 0.000 0.268 350 P C -2.454 174.757 177.300 -0.148 0.000 1.205 350 P CA -0.985 61.979 63.100 -0.227 0.000 0.771 350 P CB -0.023 31.740 31.700 0.105 0.000 0.858 351 P HA 0.210 nan 4.420 nan 0.000 0.271 351 P C -2.193 175.108 177.300 0.002 0.000 1.233 351 P CA -0.795 62.298 63.100 -0.011 0.000 0.789 351 P CB -1.077 30.654 31.700 0.052 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.102 63.100 0.004 0.000 0.800 352 P CB 0.000 31.699 31.700 -0.001 0.000 0.726