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 3dfq_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAXX DATA SEQUENCE XXXXXXXXSN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.139 177.300 -0.269 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 1 P CB 0.000 31.605 31.700 -0.158 0.000 0.726 2 H N 0.641 119.724 119.070 0.023 0.000 2.495 2 H HA 0.488 5.044 4.556 -0.000 0.000 0.348 2 H C -0.474 174.776 175.328 -0.131 0.000 1.113 2 H CA -0.378 55.638 56.048 -0.054 0.000 1.195 2 H CB 2.660 32.404 29.762 -0.030 0.000 1.521 2 H HN -0.027 nan 8.280 nan 0.000 0.509 3 S N 1.875 117.491 115.700 -0.139 0.000 2.537 3 S HA 0.206 4.676 4.470 -0.001 0.000 0.275 3 S C -0.621 173.700 174.600 -0.464 0.000 1.272 3 S CA -0.449 57.627 58.200 -0.206 0.000 1.050 3 S CB -0.044 63.077 63.200 -0.130 0.000 0.961 3 S HN 0.631 nan 8.310 nan 0.000 0.496 4 H N 3.016 122.021 119.070 -0.109 0.000 2.488 4 H HA 0.338 4.895 4.556 0.001 0.000 0.237 4 H C -2.434 172.826 175.328 -0.113 0.000 1.395 4 H CA -1.233 54.760 56.048 -0.091 0.000 1.491 4 H CB 0.074 29.785 29.762 -0.086 0.000 1.567 4 H HN 0.523 nan 8.280 nan 0.000 0.508 5 P HA -0.143 nan 4.420 nan 0.000 0.252 5 P C 0.607 177.891 177.300 -0.026 0.000 1.126 5 P CA 0.395 63.468 63.100 -0.044 0.000 0.777 5 P CB 0.617 32.288 31.700 -0.047 0.000 0.711 6 A N 4.109 126.913 122.820 -0.026 0.000 2.016 6 A HA 0.082 4.402 4.320 -0.001 0.000 0.217 6 A C 0.712 178.282 177.584 -0.023 0.000 1.162 6 A CA 0.984 53.019 52.037 -0.003 0.000 0.662 6 A CB -0.119 18.905 19.000 0.040 0.000 0.812 6 A HN 0.508 nan 8.150 nan 0.000 0.450 7 L N -0.305 120.884 121.223 -0.058 0.000 2.388 7 L HA 0.401 4.740 4.340 -0.001 0.000 0.264 7 L C 0.236 177.040 176.870 -0.110 0.000 0.998 7 L CA -0.834 53.950 54.840 -0.095 0.000 0.817 7 L CB 2.329 44.289 42.059 -0.164 0.000 1.338 7 L HN 0.219 nan 8.230 nan 0.000 0.414 8 T N -2.172 112.326 114.554 -0.094 0.000 2.816 8 T HA 0.327 4.677 4.350 -0.001 0.000 0.282 8 T C -2.091 172.542 174.700 -0.112 0.000 0.993 8 T CA -1.622 60.428 62.100 -0.083 0.000 0.994 8 T CB 1.389 70.224 68.868 -0.055 0.000 1.025 8 T HN 0.307 nan 8.240 nan 0.000 0.529 9 P HA -0.021 nan 4.420 nan 0.000 0.217 9 P C 1.242 178.495 177.300 -0.077 0.000 1.150 9 P CA 0.899 63.946 63.100 -0.089 0.000 0.832 9 P CB 0.050 31.717 31.700 -0.055 0.000 0.787 10 E N -0.479 119.688 120.200 -0.056 0.000 2.072 10 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 10 E C 2.142 178.717 176.600 -0.041 0.000 0.985 10 E CA 1.195 57.573 56.400 -0.038 0.000 0.801 10 E CB -0.832 28.852 29.700 -0.026 0.000 0.750 10 E HN 0.367 nan 8.360 nan 0.000 0.452 11 Q N 0.311 120.074 119.800 -0.061 0.000 2.084 11 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 11 Q C 2.000 177.947 176.000 -0.088 0.000 0.978 11 Q CA 1.221 56.988 55.803 -0.060 0.000 0.844 11 Q CB -0.058 28.639 28.738 -0.068 0.000 0.898 11 Q HN 0.177 nan 8.270 nan 0.000 0.426 12 K N 0.706 120.987 120.400 -0.197 0.000 2.057 12 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 12 K C 2.063 178.657 176.600 -0.010 0.000 1.050 12 K CA 1.022 57.097 56.287 -0.352 0.000 0.935 12 K CB -0.069 32.029 32.500 -0.671 0.000 0.715 12 K HN 0.032 nan 8.250 nan 0.000 0.439 13 K N 1.620 122.016 120.400 -0.007 0.000 2.057 13 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 13 K C 2.115 178.754 176.600 0.065 0.000 1.049 13 K CA 1.689 58.003 56.287 0.045 0.000 0.931 13 K CB 0.046 32.552 32.500 0.011 0.000 0.714 13 K HN 0.152 nan 8.250 nan 0.000 0.440 14 E N 0.619 120.846 120.200 0.045 0.000 2.051 14 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 14 E C 2.059 178.712 176.600 0.089 0.000 0.991 14 E CA 1.212 57.645 56.400 0.054 0.000 0.799 14 E CB -0.087 29.634 29.700 0.036 0.000 0.748 14 E HN 0.336 nan 8.360 nan 0.000 0.449 15 L N 0.411 121.707 121.223 0.121 0.000 2.056 15 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 15 L C 2.846 179.828 176.870 0.186 0.000 1.078 15 L CA 1.203 56.139 54.840 0.161 0.000 0.749 15 L CB -0.512 41.682 42.059 0.226 0.000 0.901 15 L HN 0.183 nan 8.230 nan 0.000 0.433 16 S N -0.281 115.577 115.700 0.263 0.000 2.368 16 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 16 S C 1.654 176.416 174.600 0.270 0.000 1.030 16 S CA 1.599 59.960 58.200 0.268 0.000 0.999 16 S CB -0.219 63.154 63.200 0.288 0.000 0.844 16 S HN 0.387 nan 8.310 nan 0.000 0.459 17 D N 1.247 121.735 120.400 0.147 0.000 2.117 17 D HA -0.049 4.591 4.640 -0.001 0.000 0.197 17 D C 1.895 178.256 176.300 0.102 0.000 0.987 17 D CA 1.139 55.196 54.000 0.094 0.000 0.829 17 D CB -0.421 40.406 40.800 0.046 0.000 0.961 17 D HN 0.463 nan 8.370 nan 0.000 0.460 18 I N 1.161 121.782 120.570 0.086 0.000 2.142 18 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 18 I C 2.509 178.631 176.117 0.008 0.000 1.078 18 I CA 1.139 62.472 61.300 0.055 0.000 1.343 18 I CB -0.283 37.759 38.000 0.071 0.000 1.046 18 I HN -0.071 nan 8.210 nan 0.000 0.405 19 A N 0.217 123.041 122.820 0.007 0.000 1.908 19 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 19 A C 2.061 179.554 177.584 -0.150 0.000 1.181 19 A CA 2.064 54.038 52.037 -0.106 0.000 0.627 19 A CB -1.114 17.811 19.000 -0.125 0.000 0.818 19 A HN 0.468 nan 8.150 nan 0.000 0.445 20 H N -0.905 118.124 119.070 -0.068 0.000 2.423 20 H HA 0.028 4.584 4.556 -0.001 0.000 0.297 20 H C 2.332 177.616 175.328 -0.074 0.000 1.075 20 H CA 1.510 57.519 56.048 -0.064 0.000 1.342 20 H CB -0.017 29.723 29.762 -0.037 0.000 1.395 20 H HN 0.410 nan 8.280 nan 0.000 0.530 21 R N 0.082 120.610 120.500 0.047 0.000 2.092 21 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 21 R C 2.119 178.375 176.300 -0.074 0.000 1.119 21 R CA 1.357 57.455 56.100 -0.005 0.000 0.970 21 R CB -0.240 30.062 30.300 0.003 0.000 0.864 21 R HN 0.347 nan 8.270 nan 0.000 0.440 22 I N 0.753 121.238 120.570 -0.142 0.000 2.226 22 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 22 I C 1.775 177.743 176.117 -0.249 0.000 1.100 22 I CA 1.193 62.343 61.300 -0.249 0.000 1.374 22 I CB -0.066 37.674 38.000 -0.433 0.000 1.057 22 I HN 0.042 nan 8.210 nan 0.000 0.413 23 V N -1.518 118.266 119.914 -0.216 0.000 3.099 23 V HA 0.543 4.663 4.120 -0.001 0.000 0.356 23 V C 0.839 176.860 176.094 -0.121 0.000 1.364 23 V CA -0.763 61.414 62.300 -0.205 0.000 1.229 23 V CB -1.003 30.686 31.823 -0.222 0.000 1.227 23 V HN 0.159 nan 8.190 nan 0.000 0.493 24 A N 1.499 124.270 122.820 -0.082 0.000 2.507 24 A HA 0.468 4.788 4.320 -0.001 0.000 0.235 24 A C -1.926 175.638 177.584 -0.032 0.000 1.070 24 A CA -0.730 51.289 52.037 -0.031 0.000 0.768 24 A CB -0.696 18.294 19.000 -0.017 0.000 1.011 24 A HN 0.500 nan 8.150 nan 0.000 0.502 25 P HA 0.111 nan 4.420 nan 0.000 0.257 25 P C 1.045 178.347 177.300 0.004 0.000 1.162 25 P CA 2.254 65.355 63.100 0.001 0.000 0.762 25 P CB 0.179 31.885 31.700 0.009 0.000 0.753 26 G N 2.171 110.981 108.800 0.016 0.000 2.199 26 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 26 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 26 G C 0.012 174.937 174.900 0.041 0.000 0.982 26 G CA -0.086 45.038 45.100 0.040 0.000 0.632 26 G HN 0.543 nan 8.290 nan 0.000 0.529 27 K N 0.207 120.588 120.400 -0.030 0.000 2.156 27 K HA 0.672 4.991 4.320 -0.001 0.000 0.250 27 K C 0.501 176.890 176.600 -0.352 0.000 0.955 27 K CA -0.206 56.019 56.287 -0.103 0.000 0.855 27 K CB 2.083 34.519 32.500 -0.107 0.000 1.101 27 K HN 0.349 nan 8.250 nan 0.000 0.434 28 G N 1.128 109.530 108.800 -0.663 0.000 3.086 28 G HA2 0.656 4.615 3.960 -0.001 0.000 0.282 28 G HA3 0.656 4.615 3.960 -0.001 0.000 0.282 28 G C -1.185 173.170 174.900 -0.909 0.000 1.343 28 G CA -0.801 43.348 45.100 -1.586 0.000 0.895 28 G HN 0.446 nan 8.290 nan 0.000 0.557 29 I N 0.301 120.373 120.570 -0.830 0.000 2.474 29 I HA 0.345 4.515 4.170 -0.001 0.000 0.294 29 I C -0.987 175.169 176.117 0.064 0.000 1.005 29 I CA -0.779 60.380 61.300 -0.236 0.000 1.113 29 I CB 2.177 40.073 38.000 -0.175 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.436 30 L N 6.756 128.066 121.223 0.145 0.000 2.257 30 L HA 0.611 4.950 4.340 -0.001 0.000 0.290 30 L C 0.065 177.014 176.870 0.132 0.000 1.044 30 L CA -0.046 54.914 54.840 0.200 0.000 0.810 30 L CB 0.908 43.070 42.059 0.172 0.000 1.193 30 L HN 0.664 nan 8.230 nan 0.000 0.425 31 A N 4.961 127.872 122.820 0.150 0.000 2.506 31 A HA 0.701 5.021 4.320 -0.001 0.000 0.320 31 A C 0.541 178.163 177.584 0.064 0.000 1.424 31 A CA 0.135 52.240 52.037 0.114 0.000 1.044 31 A CB 0.004 19.091 19.000 0.145 0.000 1.140 31 A HN 1.105 nan 8.150 nan 0.000 0.538 32 A N 2.235 125.062 122.820 0.012 0.000 2.676 32 A HA 0.421 4.741 4.320 -0.001 0.000 0.297 32 A C 1.047 178.629 177.584 -0.003 0.000 1.132 32 A CA 0.411 52.429 52.037 -0.031 0.000 0.972 32 A CB -0.443 18.471 19.000 -0.143 0.000 1.197 32 A HN 1.253 nan 8.150 nan 0.000 0.524 33 S N -0.299 115.422 115.700 0.035 0.000 2.685 33 S HA 0.195 4.665 4.470 -0.001 0.000 0.240 33 S C -0.179 174.453 174.600 0.054 0.000 0.967 33 S CA -0.410 57.847 58.200 0.095 0.000 1.009 33 S CB -0.452 62.805 63.200 0.096 0.000 0.776 33 S HN 0.491 nan 8.310 nan 0.000 0.467 34 E N 3.007 123.188 120.200 -0.032 0.000 2.415 34 E HA 0.273 4.622 4.350 -0.001 0.000 0.263 34 E C 0.626 176.971 176.600 -0.425 0.000 0.995 34 E CA -0.027 56.292 56.400 -0.134 0.000 0.915 34 E CB 0.526 30.188 29.700 -0.063 0.000 0.951 34 E HN 0.534 nan 8.360 nan 0.000 0.449 35 S N 1.712 117.065 115.700 -0.578 0.000 2.641 35 S HA 0.096 4.565 4.470 -0.001 0.000 0.261 35 S C 1.077 175.343 174.600 -0.557 0.000 1.257 35 S CA -0.390 57.170 58.200 -1.065 0.000 0.983 35 S CB 0.988 63.825 63.200 -0.606 0.000 0.990 35 S HN 0.498 nan 8.310 nan 0.000 0.572 36 T N 1.219 115.509 114.554 -0.441 0.000 2.652 36 T HA -0.019 4.331 4.350 -0.001 0.000 0.267 36 T C 2.046 176.676 174.700 -0.116 0.000 1.039 36 T CA 1.783 63.781 62.100 -0.170 0.000 1.153 36 T CB -1.266 67.569 68.868 -0.054 0.000 0.863 36 T HN 0.853 nan 8.240 nan 0.000 0.428 37 G N 0.260 108.995 108.800 -0.108 0.000 2.422 37 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 37 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 37 G C 1.861 176.715 174.900 -0.076 0.000 1.146 37 G CA 1.217 46.274 45.100 -0.071 0.000 0.769 37 G HN 0.527 nan 8.290 nan 0.000 0.547 38 S N -0.106 115.529 115.700 -0.108 0.000 2.377 38 S HA -0.019 4.451 4.470 -0.001 0.000 0.223 38 S C 2.136 176.693 174.600 -0.071 0.000 1.030 38 S CA 0.719 58.867 58.200 -0.087 0.000 0.970 38 S CB -0.173 62.965 63.200 -0.104 0.000 0.830 38 S HN 0.169 nan 8.310 nan 0.000 0.473 39 I N 1.750 122.268 120.570 -0.087 0.000 3.444 39 I HA 0.251 4.421 4.170 -0.001 0.000 0.287 39 I C 1.921 178.015 176.117 -0.039 0.000 1.302 39 I CA 0.398 61.669 61.300 -0.049 0.000 1.368 39 I CB -0.473 37.505 38.000 -0.036 0.000 1.048 39 I HN 0.315 nan 8.210 nan 0.000 0.487 40 A N 0.250 123.043 122.820 -0.044 0.000 1.898 40 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 40 A C 2.309 179.872 177.584 -0.036 0.000 1.181 40 A CA 1.469 53.485 52.037 -0.034 0.000 0.620 40 A CB -0.388 18.593 19.000 -0.033 0.000 0.819 40 A HN 0.413 nan 8.150 nan 0.000 0.442 41 K N -0.698 119.681 120.400 -0.036 0.000 2.026 41 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 41 K C 2.240 178.816 176.600 -0.039 0.000 1.048 41 K CA 1.568 57.834 56.287 -0.034 0.000 0.929 41 K CB -0.205 32.277 32.500 -0.029 0.000 0.713 41 K HN 0.178 nan 8.250 nan 0.000 0.439 42 R N 1.144 121.620 120.500 -0.040 0.000 2.091 42 R HA -0.056 4.283 4.340 -0.001 0.000 0.238 42 R C 2.209 178.463 176.300 -0.075 0.000 1.136 42 R CA 1.229 57.298 56.100 -0.052 0.000 0.959 42 R CB -0.705 29.562 30.300 -0.055 0.000 0.856 42 R HN 0.173 nan 8.270 nan 0.000 0.437 43 L N -0.225 120.955 121.223 -0.071 0.000 2.141 43 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 43 L C 2.328 179.144 176.870 -0.090 0.000 1.094 43 L CA 1.082 55.873 54.840 -0.080 0.000 0.763 43 L CB -0.345 41.689 42.059 -0.041 0.000 0.908 43 L HN 0.182 nan 8.230 nan 0.000 0.437 44 Q N 0.380 120.140 119.800 -0.067 0.000 2.230 44 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 44 Q C 2.301 178.261 176.000 -0.067 0.000 0.963 44 Q CA 1.723 57.488 55.803 -0.064 0.000 0.866 44 Q CB -0.168 28.541 28.738 -0.047 0.000 0.931 44 Q HN 0.519 nan 8.270 nan 0.000 0.452 45 S N -0.160 115.502 115.700 -0.064 0.000 2.442 45 S HA -0.117 4.353 4.470 -0.001 0.000 0.236 45 S C 1.463 176.020 174.600 -0.072 0.000 1.007 45 S CA 1.007 59.172 58.200 -0.057 0.000 0.965 45 S CB -0.610 62.563 63.200 -0.045 0.000 0.773 45 S HN 0.603 nan 8.310 nan 0.000 0.504 46 I N -2.821 117.688 120.570 -0.103 0.000 3.856 46 I HA 0.580 4.750 4.170 -0.001 0.000 0.330 46 I C 0.860 176.874 176.117 -0.171 0.000 1.546 46 I CA -0.344 60.872 61.300 -0.141 0.000 1.132 46 I CB -0.393 37.494 38.000 -0.188 0.000 1.157 46 I HN 0.187 nan 8.210 nan 0.000 0.440 47 G N 2.235 110.958 108.800 -0.129 0.000 2.412 47 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.297 47 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.297 47 G C -0.065 174.740 174.900 -0.157 0.000 0.965 47 G CA 0.843 45.870 45.100 -0.122 0.000 1.134 47 G HN 0.532 nan 8.290 nan 0.000 0.511 48 T N -0.182 114.270 114.554 -0.170 0.000 2.848 48 T HA 0.444 4.794 4.350 -0.001 0.000 0.285 48 T C 0.158 174.796 174.700 -0.103 0.000 0.995 48 T CA -0.561 61.424 62.100 -0.192 0.000 0.970 48 T CB 2.059 70.726 68.868 -0.335 0.000 0.976 48 T HN 0.490 nan 8.240 nan 0.000 0.441 49 E N 2.195 122.352 120.200 -0.073 0.000 2.442 49 E HA -0.025 4.324 4.350 -0.001 0.000 0.262 49 E C 0.044 176.646 176.600 0.003 0.000 1.004 49 E CA -0.185 56.197 56.400 -0.030 0.000 0.928 49 E CB 0.381 30.069 29.700 -0.020 0.000 0.937 49 E HN 0.449 nan 8.360 nan 0.000 0.446 50 N N 3.312 122.018 118.700 0.010 0.000 3.034 50 N HA 0.062 4.802 4.740 -0.001 0.000 0.265 50 N C -1.378 174.161 175.510 0.048 0.000 1.166 50 N CA -0.202 52.867 53.050 0.032 0.000 1.081 50 N CB 0.282 38.777 38.487 0.013 0.000 1.378 50 N HN 0.455 nan 8.380 nan 0.000 0.520 51 T N -1.764 112.833 114.554 0.072 0.000 2.949 51 T HA 0.300 4.650 4.350 -0.001 0.000 0.287 51 T C 0.959 175.726 174.700 0.112 0.000 1.034 51 T CA -0.768 61.379 62.100 0.079 0.000 1.018 51 T CB 1.613 70.522 68.868 0.069 0.000 1.135 51 T HN 0.324 nan 8.240 nan 0.000 0.532 52 E N -0.111 120.156 120.200 0.111 0.000 2.110 52 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 52 E C 1.753 178.450 176.600 0.161 0.000 0.988 52 E CA 1.289 57.772 56.400 0.137 0.000 0.804 52 E CB 0.007 29.782 29.700 0.124 0.000 0.745 52 E HN 0.749 nan 8.360 nan 0.000 0.458 53 E N 0.939 121.227 120.200 0.146 0.000 2.072 53 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 53 E C 1.704 178.448 176.600 0.240 0.000 0.985 53 E CA 1.431 57.932 56.400 0.170 0.000 0.801 53 E CB -0.199 29.574 29.700 0.123 0.000 0.750 53 E HN 0.234 nan 8.360 nan 0.000 0.452 54 N N 0.362 119.202 118.700 0.233 0.000 2.142 54 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 54 N C 1.817 177.565 175.510 0.396 0.000 1.023 54 N CA 1.036 54.294 53.050 0.348 0.000 0.852 54 N CB -0.208 38.445 38.487 0.277 0.000 0.998 54 N HN 0.205 nan 8.380 nan 0.000 0.424 55 R N 0.797 121.468 120.500 0.284 0.000 2.092 55 R HA -0.010 4.330 4.340 -0.001 0.000 0.231 55 R C 2.297 178.745 176.300 0.247 0.000 1.119 55 R CA 0.717 56.974 56.100 0.263 0.000 0.970 55 R CB -0.177 30.242 30.300 0.198 0.000 0.864 55 R HN 0.230 nan 8.270 nan 0.000 0.440 56 R N 0.212 120.871 120.500 0.266 0.000 2.073 56 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 56 R C 2.089 178.544 176.300 0.259 0.000 1.134 56 R CA 1.453 57.736 56.100 0.304 0.000 0.952 56 R CB -0.317 30.156 30.300 0.287 0.000 0.850 56 R HN 0.132 nan 8.270 nan 0.000 0.433 57 F N 0.429 120.454 119.950 0.126 0.000 2.126 57 F HA -0.262 4.265 4.527 -0.001 0.000 0.299 57 F C 2.052 177.749 175.800 -0.171 0.000 1.096 57 F CA 1.619 59.642 58.000 0.038 0.000 1.255 57 F CB -0.522 38.550 39.000 0.120 0.000 0.997 57 F HN 0.102 nan 8.300 nan 0.000 0.479 58 Y N 0.994 121.113 120.300 -0.302 0.000 2.163 58 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 58 Y C 2.455 178.049 175.900 -0.510 0.000 1.136 58 Y CA 1.720 59.425 58.100 -0.657 0.000 1.147 58 Y CB -0.688 37.513 38.460 -0.431 0.000 0.987 58 Y HN -0.129 nan 8.280 nan 0.000 0.509 59 R N 0.522 120.742 120.500 -0.468 0.000 2.096 59 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 59 R C 2.441 178.277 176.300 -0.773 0.000 1.127 59 R CA 1.685 57.388 56.100 -0.663 0.000 0.968 59 R CB -0.862 29.143 30.300 -0.492 0.000 0.861 59 R HN 0.580 nan 8.270 nan 0.000 0.440 60 Q N 0.216 119.679 119.800 -0.561 0.000 2.084 60 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 60 Q C 2.014 177.721 176.000 -0.487 0.000 0.978 60 Q CA 1.477 57.036 55.803 -0.407 0.000 0.844 60 Q CB -0.177 28.514 28.738 -0.079 0.000 0.898 60 Q HN 0.411 nan 8.270 nan 0.000 0.426 61 L N 0.269 121.097 121.223 -0.657 0.000 2.043 61 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 61 L C 2.053 178.618 176.870 -0.510 0.000 1.075 61 L CA 1.298 55.767 54.840 -0.617 0.000 0.752 61 L CB -0.126 41.479 42.059 -0.757 0.000 0.891 61 L HN 0.324 nan 8.230 nan 0.000 0.432 62 L N -0.884 119.928 121.223 -0.685 0.000 2.068 62 L HA -0.177 4.162 4.340 -0.001 0.000 0.204 62 L C 2.481 179.049 176.870 -0.505 0.000 1.076 62 L CA 0.910 55.270 54.840 -0.799 0.000 0.753 62 L CB -0.479 40.963 42.059 -1.028 0.000 0.910 62 L HN 0.266 nan 8.230 nan 0.000 0.439 63 L N -0.264 120.675 121.223 -0.473 0.000 2.191 63 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 63 L C 2.099 178.878 176.870 -0.152 0.000 1.103 63 L CA 1.610 56.264 54.840 -0.309 0.000 0.769 63 L CB -0.819 40.970 42.059 -0.450 0.000 0.908 63 L HN 0.447 nan 8.230 nan 0.000 0.438 64 T N -2.874 111.586 114.554 -0.156 0.000 3.223 64 T HA 0.491 4.841 4.350 -0.001 0.000 0.259 64 T C 0.649 175.326 174.700 -0.038 0.000 1.015 64 T CA -0.114 61.944 62.100 -0.069 0.000 0.908 64 T CB -0.049 68.781 68.868 -0.062 0.000 1.054 64 T HN 0.170 nan 8.240 nan 0.000 0.567 65 A N 2.393 125.212 122.820 -0.002 0.000 2.448 65 A HA 0.421 4.740 4.320 -0.001 0.000 0.239 65 A C 0.555 178.161 177.584 0.037 0.000 1.080 65 A CA -0.340 51.732 52.037 0.059 0.000 0.779 65 A CB -0.274 18.856 19.000 0.217 0.000 1.026 65 A HN 0.788 nan 8.150 nan 0.000 0.499 66 D N 0.070 120.485 120.400 0.026 0.000 2.346 66 D HA 0.032 4.671 4.640 -0.001 0.000 0.236 66 D C 0.082 176.389 176.300 0.011 0.000 1.259 66 D CA 0.005 54.014 54.000 0.014 0.000 0.898 66 D CB 0.362 41.167 40.800 0.010 0.000 1.178 66 D HN 0.427 nan 8.370 nan 0.000 0.457 67 D N -0.388 120.017 120.400 0.008 0.000 2.389 67 D HA -0.127 4.512 4.640 -0.001 0.000 0.221 67 D C 1.622 177.921 176.300 -0.001 0.000 0.974 67 D CA 0.540 54.543 54.000 0.006 0.000 0.923 67 D CB -0.078 40.726 40.800 0.007 0.000 0.892 67 D HN 0.425 nan 8.370 nan 0.000 0.518 68 R N 0.219 120.713 120.500 -0.009 0.000 2.148 68 R HA -0.078 4.261 4.340 -0.001 0.000 0.227 68 R C 2.259 178.539 176.300 -0.033 0.000 1.103 68 R CA 0.729 56.817 56.100 -0.020 0.000 0.983 68 R CB 0.003 30.286 30.300 -0.028 0.000 0.874 68 R HN 0.218 nan 8.270 nan 0.000 0.451 69 V N -1.712 118.179 119.914 -0.038 0.000 3.306 69 V HA -0.008 4.112 4.120 -0.001 0.000 0.264 69 V C 1.165 177.258 176.094 -0.003 0.000 1.149 69 V CA 0.993 63.263 62.300 -0.051 0.000 1.143 69 V CB -0.295 31.487 31.823 -0.068 0.000 0.767 69 V HN 0.076 nan 8.190 nan 0.000 0.476 70 N N 2.541 121.244 118.700 0.006 0.000 2.036 70 N HA -0.084 4.656 4.740 -0.001 0.000 0.195 70 N C -0.346 175.171 175.510 0.012 0.000 1.037 70 N CA 2.452 55.510 53.050 0.013 0.000 0.855 70 N CB -1.655 36.838 38.487 0.010 0.000 1.033 70 N HN 0.518 nan 8.380 nan 0.000 0.423 71 P HA 0.142 nan 4.420 nan 0.000 0.241 71 P C 0.438 177.751 177.300 0.023 0.000 1.191 71 P CA 0.704 63.811 63.100 0.011 0.000 0.771 71 P CB 0.069 31.775 31.700 0.010 0.000 0.929 72 C N -0.608 118.712 119.300 0.033 0.000 2.527 72 C HA 0.231 4.690 4.460 -0.001 0.000 0.280 72 C C 1.221 176.278 174.990 0.112 0.000 1.353 72 C CA -0.102 58.966 59.018 0.084 0.000 1.749 72 C CB -0.389 27.385 27.740 0.056 0.000 2.088 72 C HN 0.084 nan 8.230 nan 0.000 0.508 73 I N 2.268 122.876 120.570 0.064 0.000 2.306 73 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 73 I C 1.305 177.414 176.117 -0.014 0.000 1.036 73 I CA 0.263 61.591 61.300 0.046 0.000 1.221 73 I CB 0.268 38.324 38.000 0.093 0.000 1.385 73 I HN 0.285 nan 8.210 nan 0.000 0.472 74 G N 4.672 113.418 108.800 -0.089 0.000 2.662 74 G HA2 0.348 4.308 3.960 -0.001 0.000 0.212 74 G HA3 0.348 4.308 3.960 -0.001 0.000 0.212 74 G C 0.605 175.451 174.900 -0.089 0.000 1.141 74 G CA 0.278 45.316 45.100 -0.103 0.000 0.797 74 G HN 0.721 nan 8.290 nan 0.000 0.531 75 G N -1.357 107.399 108.800 -0.074 0.000 2.698 75 G HA2 0.485 4.444 3.960 -0.001 0.000 0.293 75 G HA3 0.485 4.444 3.960 -0.001 0.000 0.293 75 G C -2.124 172.866 174.900 0.151 0.000 1.437 75 G CA -0.379 44.751 45.100 0.050 0.000 0.852 75 G HN 0.343 nan 8.290 nan 0.000 0.499 76 V N 1.672 121.739 119.914 0.256 0.000 2.569 76 V HA 0.410 4.530 4.120 -0.001 0.000 0.301 76 V C -0.220 175.922 176.094 0.081 0.000 1.044 76 V CA -0.562 61.817 62.300 0.132 0.000 0.874 76 V CB 1.568 33.402 31.823 0.018 0.000 1.002 76 V HN 0.679 nan 8.190 nan 0.000 0.424 77 I N 5.939 126.549 120.570 0.068 0.000 2.325 77 I HA 0.408 4.578 4.170 -0.001 0.000 0.291 77 I C -0.321 175.741 176.117 -0.091 0.000 1.019 77 I CA -0.092 61.167 61.300 -0.067 0.000 1.302 77 I CB 0.842 38.866 38.000 0.039 0.000 1.401 77 I HN 0.346 nan 8.210 nan 0.000 0.485 78 L N 5.582 126.707 121.223 -0.162 0.000 2.322 78 L HA 0.521 4.861 4.340 -0.001 0.000 0.269 78 L C -0.405 176.442 176.870 -0.038 0.000 1.012 78 L CA -0.794 53.985 54.840 -0.103 0.000 0.815 78 L CB 1.872 43.838 42.059 -0.154 0.000 1.295 78 L HN 0.396 nan 8.230 nan 0.000 0.438 79 F N -0.275 119.619 119.950 -0.093 0.000 2.378 79 F HA 0.224 4.751 4.527 -0.000 0.000 0.325 79 F C 1.455 177.255 175.800 0.001 0.000 1.097 79 F CA -0.059 57.923 58.000 -0.031 0.000 1.079 79 F CB 0.840 39.852 39.000 0.020 0.000 1.240 79 F HN 0.531 nan 8.300 nan 0.000 0.519 80 H N 1.671 120.203 119.070 -0.897 0.000 2.292 80 H HA -0.238 4.318 4.556 -0.001 0.000 0.292 80 H C 2.153 177.411 175.328 -0.117 0.000 1.100 80 H CA 2.642 58.406 56.048 -0.473 0.000 1.238 80 H CB -0.095 29.370 29.762 -0.495 0.000 1.355 80 H HN 0.829 nan 8.280 nan 0.000 0.484 81 E N -0.943 119.306 120.200 0.083 0.000 2.070 81 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 81 E C 1.948 178.698 176.600 0.251 0.000 1.004 81 E CA 2.049 58.641 56.400 0.319 0.000 0.805 81 E CB -0.096 29.887 29.700 0.471 0.000 0.744 81 E HN 0.609 nan 8.360 nan 0.000 0.451 82 T N 1.418 116.113 114.554 0.234 0.000 2.867 82 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 82 T C 1.760 176.539 174.700 0.131 0.000 1.057 82 T CA 0.917 63.153 62.100 0.227 0.000 1.136 82 T CB -0.229 68.729 68.868 0.151 0.000 0.874 82 T HN 0.133 nan 8.240 nan 0.000 0.466 83 L N 0.278 121.427 121.223 -0.124 0.000 2.261 83 L HA -0.043 4.297 4.340 -0.001 0.000 0.216 83 L C 1.058 177.611 176.870 -0.528 0.000 1.114 83 L CA 1.622 56.225 54.840 -0.395 0.000 0.777 83 L CB -0.464 41.167 42.059 -0.714 0.000 0.910 83 L HN 0.288 nan 8.230 nan 0.000 0.440 84 Y N -1.284 118.995 120.300 -0.034 0.000 2.555 84 Y HA 0.336 4.886 4.550 -0.001 0.000 0.259 84 Y C 0.884 176.751 175.900 -0.054 0.000 1.179 84 Y CA -0.643 57.430 58.100 -0.045 0.000 1.230 84 Y CB -0.141 38.286 38.460 -0.054 0.000 1.146 84 Y HN 0.229 nan 8.280 nan 0.000 0.526 85 Q N 0.581 120.396 119.800 0.025 0.000 2.199 85 Q HA 0.469 4.808 4.340 -0.001 0.000 0.232 85 Q C -0.515 175.111 176.000 -0.623 0.000 0.969 85 Q CA -0.721 54.981 55.803 -0.168 0.000 0.925 85 Q CB 1.612 30.345 28.738 -0.009 0.000 1.198 85 Q HN 0.133 nan 8.270 nan 0.000 0.494 86 K N -0.091 119.885 120.400 -0.707 0.000 2.385 86 K HA 0.645 4.965 4.320 -0.001 0.000 0.248 86 K C -0.981 175.147 176.600 -0.788 0.000 0.955 86 K CA -0.729 55.117 56.287 -0.736 0.000 0.816 86 K CB 1.897 34.213 32.500 -0.306 0.000 1.250 86 K HN 0.641 nan 8.250 nan 0.000 0.434 87 A N 0.815 123.327 122.820 -0.513 0.000 2.310 87 A HA 0.056 4.376 4.320 -0.001 0.000 0.260 87 A C 0.496 178.040 177.584 -0.066 0.000 1.112 87 A CA -0.038 51.926 52.037 -0.121 0.000 0.804 87 A CB 0.028 19.057 19.000 0.049 0.000 1.081 87 A HN 0.845 nan 8.150 nan 0.000 0.499 88 D N 0.114 120.524 120.400 0.018 0.000 2.149 88 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 88 D C 1.131 177.437 176.300 0.011 0.000 0.990 88 D CA 2.013 56.032 54.000 0.031 0.000 0.839 88 D CB -0.374 40.467 40.800 0.068 0.000 0.948 88 D HN 0.773 nan 8.370 nan 0.000 0.460 89 D N -1.017 119.386 120.400 0.006 0.000 2.371 89 D HA 0.090 4.730 4.640 -0.001 0.000 0.221 89 D C 1.514 177.806 176.300 -0.014 0.000 0.986 89 D CA 0.950 54.952 54.000 0.003 0.000 0.899 89 D CB -0.122 40.683 40.800 0.008 0.000 0.902 89 D HN 0.238 nan 8.370 nan 0.000 0.530 90 G N -0.194 108.584 108.800 -0.037 0.000 2.176 90 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.232 90 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.232 90 G C 0.192 175.052 174.900 -0.066 0.000 0.986 90 G CA -0.275 44.794 45.100 -0.051 0.000 0.643 90 G HN 0.399 nan 8.290 nan 0.000 0.522 91 R N 1.195 121.658 120.500 -0.061 0.000 2.389 91 R HA 0.398 4.737 4.340 -0.001 0.000 0.295 91 R C -2.463 173.774 176.300 -0.105 0.000 1.075 91 R CA -1.533 54.536 56.100 -0.052 0.000 1.005 91 R CB 0.552 30.845 30.300 -0.011 0.000 0.987 91 R HN 0.125 nan 8.270 nan 0.000 0.452 92 P HA -0.054 nan 4.420 nan 0.000 0.268 92 P C 0.168 177.446 177.300 -0.036 0.000 1.205 92 P CA 0.060 63.089 63.100 -0.118 0.000 0.771 92 P CB 0.360 32.028 31.700 -0.054 0.000 0.858 93 F N 3.629 123.544 119.950 -0.059 0.000 2.154 93 F HA -0.104 4.422 4.527 -0.001 0.000 0.301 93 F C -0.531 175.219 175.800 -0.083 0.000 1.087 93 F CA 1.574 59.528 58.000 -0.076 0.000 1.274 93 F CB -2.632 36.312 39.000 -0.093 0.000 1.009 93 F HN 0.435 nan 8.300 nan 0.000 0.485 94 P HA -0.200 nan 4.420 nan 0.000 0.218 94 P C 1.714 179.026 177.300 0.021 0.000 1.149 94 P CA 1.562 64.667 63.100 0.009 0.000 0.817 94 P CB -0.147 31.523 31.700 -0.051 0.000 0.785 95 Q N -0.270 119.547 119.800 0.028 0.000 2.083 95 Q HA -0.105 4.235 4.340 -0.001 0.000 0.198 95 Q C 1.872 177.894 176.000 0.036 0.000 0.969 95 Q CA 1.321 57.138 55.803 0.024 0.000 0.838 95 Q CB -0.386 28.360 28.738 0.014 0.000 0.900 95 Q HN 0.016 nan 8.270 nan 0.000 0.436 96 V N 1.123 121.075 119.914 0.064 0.000 2.287 96 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 96 V C 2.289 178.406 176.094 0.039 0.000 1.053 96 V CA 1.782 64.122 62.300 0.066 0.000 1.027 96 V CB -0.517 31.384 31.823 0.129 0.000 0.646 96 V HN 0.389 nan 8.190 nan 0.000 0.447 97 I N -0.373 120.216 120.570 0.033 0.000 2.142 97 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 97 I C 2.567 178.698 176.117 0.022 0.000 1.078 97 I CA 1.779 63.088 61.300 0.014 0.000 1.343 97 I CB -0.443 37.558 38.000 0.002 0.000 1.046 97 I HN 0.258 nan 8.210 nan 0.000 0.405 98 K N 0.657 121.072 120.400 0.024 0.000 2.097 98 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 98 K C 2.196 178.808 176.600 0.021 0.000 1.049 98 K CA 1.803 58.105 56.287 0.024 0.000 0.933 98 K CB -0.269 32.244 32.500 0.021 0.000 0.717 98 K HN 0.409 nan 8.250 nan 0.000 0.442 99 S N 1.128 116.841 115.700 0.021 0.000 2.474 99 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 99 S C 1.431 176.041 174.600 0.017 0.000 0.997 99 S CA 0.926 59.137 58.200 0.018 0.000 0.949 99 S CB -0.064 63.147 63.200 0.019 0.000 0.766 99 S HN 0.210 nan 8.310 nan 0.000 0.517 100 K N 0.627 121.038 120.400 0.019 0.000 2.410 100 K HA 0.345 4.665 4.320 -0.001 0.000 0.200 100 K C 1.045 177.655 176.600 0.018 0.000 1.023 100 K CA 0.302 56.600 56.287 0.018 0.000 1.149 100 K CB 0.180 32.693 32.500 0.021 0.000 0.859 100 K HN 0.490 nan 8.250 nan 0.000 0.514 101 G N 0.892 109.703 108.800 0.017 0.000 2.157 101 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.248 101 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.248 101 G C 0.297 175.207 174.900 0.016 0.000 0.979 101 G CA -0.154 44.955 45.100 0.015 0.000 0.650 101 G HN 0.481 nan 8.290 nan 0.000 0.529 102 G N -1.122 107.693 108.800 0.024 0.000 2.437 102 G HA2 0.690 4.650 3.960 -0.001 0.000 0.319 102 G HA3 0.690 4.650 3.960 -0.001 0.000 0.319 102 G C -0.175 174.757 174.900 0.055 0.000 1.158 102 G CA -0.079 45.041 45.100 0.033 0.000 0.899 102 G HN 0.866 nan 8.290 nan 0.000 0.502 103 V N 0.628 120.595 119.914 0.089 0.000 2.539 103 V HA 0.320 4.439 4.120 -0.001 0.000 0.292 103 V C 0.205 176.460 176.094 0.268 0.000 1.045 103 V CA -0.631 61.766 62.300 0.162 0.000 0.945 103 V CB 1.639 33.559 31.823 0.163 0.000 0.993 103 V HN 0.479 nan 8.190 nan 0.000 0.464 104 V N 3.674 123.678 119.914 0.150 0.000 2.432 104 V HA 0.690 4.810 4.120 -0.001 0.000 0.275 104 V C 0.766 176.644 176.094 -0.360 0.000 1.043 104 V CA 0.014 62.297 62.300 -0.029 0.000 0.925 104 V CB 1.170 32.943 31.823 -0.084 0.000 0.985 104 V HN 1.011 nan 8.190 nan 0.000 0.466 105 G N 3.521 111.830 108.800 -0.819 0.000 2.511 105 G HA2 0.755 4.714 3.960 -0.001 0.000 0.318 105 G HA3 0.755 4.714 3.960 -0.001 0.000 0.318 105 G C -1.559 172.873 174.900 -0.780 0.000 1.210 105 G CA -0.563 43.537 45.100 -1.667 0.000 0.969 105 G HN 0.602 nan 8.290 nan 0.000 0.484 106 I N -0.401 119.782 120.570 -0.646 0.000 2.607 106 I HA 0.439 4.609 4.170 -0.001 0.000 0.290 106 I C -0.221 175.716 176.117 -0.300 0.000 1.129 106 I CA -1.131 59.874 61.300 -0.492 0.000 1.042 106 I CB 2.131 39.681 38.000 -0.750 0.000 1.242 106 I HN 0.451 nan 8.210 nan 0.000 0.421 107 K N 6.247 126.529 120.400 -0.197 0.000 2.339 107 K HA 0.363 4.683 4.320 -0.001 0.000 0.286 107 K C 0.277 176.849 176.600 -0.047 0.000 1.050 107 K CA 0.108 56.360 56.287 -0.058 0.000 0.956 107 K CB 0.811 33.335 32.500 0.040 0.000 0.990 107 K HN 0.621 nan 8.250 nan 0.000 0.475 108 V N 0.113 120.060 119.914 0.056 0.000 3.556 108 V HA 0.104 4.224 4.120 -0.001 0.000 0.287 108 V C 0.067 176.212 176.094 0.085 0.000 1.422 108 V CA 0.075 62.474 62.300 0.165 0.000 1.038 108 V CB -0.544 31.492 31.823 0.355 0.000 0.850 108 V HN 0.856 nan 8.190 nan 0.000 0.437 109 D N 0.713 121.005 120.400 -0.180 0.000 2.358 109 D HA 0.227 4.867 4.640 -0.001 0.000 0.244 109 D C 0.242 176.311 176.300 -0.384 0.000 1.163 109 D CA -0.342 53.236 54.000 -0.705 0.000 0.945 109 D CB 0.760 40.736 40.800 -1.373 0.000 1.152 109 D HN 0.215 nan 8.370 nan 0.000 0.451 110 K N 0.636 120.790 120.400 -0.409 0.000 2.861 110 K HA 0.417 4.737 4.320 -0.001 0.000 0.210 110 K C 0.168 176.653 176.600 -0.192 0.000 1.112 110 K CA -0.288 55.882 56.287 -0.195 0.000 1.076 110 K CB 0.488 32.924 32.500 -0.106 0.000 0.853 110 K HN 0.746 nan 8.250 nan 0.000 0.463 111 G N 0.771 109.413 108.800 -0.263 0.000 2.795 111 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.664 111 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.664 111 G C -0.239 174.547 174.900 -0.190 0.000 1.381 111 G CA -0.516 44.467 45.100 -0.194 0.000 0.853 111 G HN 0.203 nan 8.290 nan 0.000 0.545 112 V N -1.785 118.054 119.914 -0.126 0.000 2.904 112 V HA 0.875 4.994 4.120 -0.001 0.000 0.305 112 V C 0.983 177.047 176.094 -0.051 0.000 1.067 112 V CA 0.099 62.348 62.300 -0.085 0.000 1.044 112 V CB 1.181 32.969 31.823 -0.058 0.000 1.050 112 V HN 2.258 nan 8.190 nan 0.000 0.475 113 V N -0.321 119.576 119.914 -0.028 0.000 2.925 113 V HA 0.735 4.854 4.120 -0.001 0.000 0.311 113 V C -2.744 173.349 176.094 -0.000 0.000 1.104 113 V CA -2.225 60.068 62.300 -0.012 0.000 0.954 113 V CB 1.837 33.657 31.823 -0.004 0.000 1.022 113 V HN 0.892 nan 8.190 nan 0.000 0.427 114 P HA 0.293 nan 4.420 nan 0.000 0.271 114 P C -0.712 176.595 177.300 0.013 0.000 1.216 114 P CA -0.076 63.029 63.100 0.008 0.000 0.771 114 P CB 1.157 32.861 31.700 0.007 0.000 0.864 115 L N 2.828 124.061 121.223 0.016 0.000 2.261 115 L HA 0.353 4.693 4.340 -0.001 0.000 0.289 115 L C 1.070 177.951 176.870 0.017 0.000 1.059 115 L CA -0.788 54.063 54.840 0.019 0.000 0.816 115 L CB 0.784 42.856 42.059 0.021 0.000 1.191 115 L HN 0.440 nan 8.230 nan 0.000 0.431 116 A N 2.734 125.564 122.820 0.016 0.000 2.531 116 A HA 0.414 4.734 4.320 -0.001 0.000 0.236 116 A C 1.293 178.886 177.584 0.015 0.000 1.062 116 A CA 0.694 52.740 52.037 0.015 0.000 0.760 116 A CB 0.038 19.046 19.000 0.013 0.000 0.995 116 A HN 1.132 nan 8.150 nan 0.000 0.501 117 G N 0.922 109.730 108.800 0.014 0.000 2.159 117 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.256 117 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.256 117 G C 0.456 175.365 174.900 0.016 0.000 0.977 117 G CA 1.284 46.392 45.100 0.013 0.000 0.652 117 G HN 2.289 nan 8.290 nan 0.000 0.531 118 T N -2.723 111.843 114.554 0.021 0.000 2.940 118 T HA 0.608 4.958 4.350 -0.001 0.000 0.288 118 T C -0.034 174.687 174.700 0.035 0.000 1.045 118 T CA -0.213 61.904 62.100 0.028 0.000 1.018 118 T CB 1.920 70.804 68.868 0.028 0.000 1.151 118 T HN 0.250 nan 8.240 nan 0.000 0.529 119 N N 0.294 119.024 118.700 0.049 0.000 3.124 119 N HA 0.364 5.104 4.740 -0.001 0.000 0.284 119 N C 1.253 176.785 175.510 0.038 0.000 1.209 119 N CA 0.753 53.835 53.050 0.054 0.000 1.149 119 N CB -1.016 37.523 38.487 0.086 0.000 1.434 119 N HN 1.207 nan 8.380 nan 0.000 0.529 120 G N 0.998 109.815 108.800 0.029 0.000 2.179 120 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 120 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 120 G C -0.115 174.797 174.900 0.020 0.000 1.010 120 G CA 0.192 45.305 45.100 0.022 0.000 0.736 120 G HN 0.583 nan 8.290 nan 0.000 0.513 121 E N 0.069 120.282 120.200 0.022 0.000 2.314 121 E HA 0.621 4.971 4.350 -0.001 0.000 0.262 121 E C 0.729 177.339 176.600 0.016 0.000 1.093 121 E CA 0.209 56.620 56.400 0.020 0.000 0.908 121 E CB 1.021 30.736 29.700 0.024 0.000 1.091 121 E HN 0.455 nan 8.360 nan 0.000 0.425 122 T N -1.904 112.659 114.554 0.015 0.000 2.887 122 T HA 0.547 4.896 4.350 -0.001 0.000 0.292 122 T C -0.233 174.479 174.700 0.020 0.000 1.087 122 T CA -0.793 61.314 62.100 0.013 0.000 1.009 122 T CB 1.977 70.846 68.868 0.002 0.000 1.203 122 T HN 0.378 nan 8.240 nan 0.000 0.518 123 T N -0.555 114.013 114.554 0.025 0.000 2.773 123 T HA 0.719 5.068 4.350 -0.001 0.000 0.278 123 T C -1.051 173.671 174.700 0.037 0.000 1.011 123 T CA -0.435 61.694 62.100 0.048 0.000 1.014 123 T CB 1.672 70.577 68.868 0.062 0.000 1.293 123 T HN 0.857 nan 8.240 nan 0.000 0.554 124 T N 1.975 116.581 114.554 0.085 0.000 2.863 124 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 124 T C -0.687 174.048 174.700 0.058 0.000 1.009 124 T CA -0.723 61.367 62.100 -0.017 0.000 0.989 124 T CB 1.567 70.355 68.868 -0.133 0.000 1.004 124 T HN 0.721 nan 8.240 nan 0.000 0.455 125 Q N 0.753 120.490 119.800 -0.104 0.000 2.252 125 Q HA 0.768 5.108 4.340 -0.001 0.000 0.256 125 Q C 0.485 176.394 176.000 -0.151 0.000 1.020 125 Q CA -0.980 54.822 55.803 -0.002 0.000 0.913 125 Q CB 1.441 30.176 28.738 -0.005 0.000 1.286 125 Q HN 0.862 nan 8.270 nan 0.000 0.480 126 G N -0.319 108.547 108.800 0.110 0.000 2.321 126 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.174 126 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.174 126 G C 0.365 175.518 174.900 0.422 0.000 1.008 126 G CA 0.031 45.216 45.100 0.142 0.000 0.739 126 G HN 0.489 nan 8.290 nan 0.000 0.502 127 L N 0.653 122.127 121.223 0.419 0.000 2.240 127 L HA 0.179 4.519 4.340 -0.001 0.000 0.211 127 L C 0.539 177.512 176.870 0.171 0.000 1.106 127 L CA 0.322 55.331 54.840 0.281 0.000 0.793 127 L CB -0.284 41.886 42.059 0.184 0.000 0.927 127 L HN 0.061 nan 8.230 nan 0.000 0.446 128 D N 1.305 121.788 120.400 0.138 0.000 2.434 128 D HA 0.191 4.831 4.640 -0.001 0.000 0.252 128 D C 1.254 177.601 176.300 0.079 0.000 1.185 128 D CA 1.156 55.210 54.000 0.089 0.000 0.886 128 D CB 0.778 41.618 40.800 0.067 0.000 1.148 128 D HN 0.295 nan 8.370 nan 0.000 0.483 129 G N 2.082 110.919 108.800 0.061 0.000 2.166 129 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 129 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 129 G C 1.013 175.949 174.900 0.060 0.000 0.986 129 G CA 0.543 45.669 45.100 0.044 0.000 0.683 129 G HN 0.513 nan 8.290 nan 0.000 0.527 130 L N 1.103 122.385 121.223 0.099 0.000 2.083 130 L HA 0.102 4.442 4.340 -0.001 0.000 0.209 130 L C 2.721 179.650 176.870 0.097 0.000 1.083 130 L CA 3.052 57.975 54.840 0.138 0.000 0.752 130 L CB -0.773 41.404 42.059 0.196 0.000 0.899 130 L HN 0.391 nan 8.230 nan 0.000 0.433 131 S N -0.848 114.890 115.700 0.063 0.000 2.356 131 S HA -0.205 4.265 4.470 -0.001 0.000 0.223 131 S C 1.853 176.468 174.600 0.024 0.000 1.032 131 S CA 1.525 59.751 58.200 0.042 0.000 1.005 131 S CB -0.204 63.013 63.200 0.028 0.000 0.867 131 S HN 0.590 nan 8.310 nan 0.000 0.449 132 E N 0.986 121.191 120.200 0.009 0.000 2.106 132 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 132 E C 2.353 178.916 176.600 -0.061 0.000 0.984 132 E CA 0.979 57.367 56.400 -0.020 0.000 0.806 132 E CB -0.195 29.492 29.700 -0.023 0.000 0.750 132 E HN 0.477 nan 8.360 nan 0.000 0.458 133 R N -0.338 120.122 120.500 -0.066 0.000 2.081 133 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 133 R C 2.365 178.549 176.300 -0.193 0.000 1.131 133 R CA 1.346 57.321 56.100 -0.209 0.000 0.960 133 R CB -0.633 29.617 30.300 -0.083 0.000 0.856 133 R HN 0.246 nan 8.270 nan 0.000 0.436 134 C N 0.136 119.467 119.300 0.051 0.000 2.429 134 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 134 C C 2.952 177.995 174.990 0.088 0.000 1.262 134 C CA 0.800 59.910 59.018 0.154 0.000 1.733 134 C CB -0.901 26.918 27.740 0.131 0.000 2.010 134 C HN 0.602 nan 8.230 nan 0.000 0.483 135 A N -0.164 122.673 122.820 0.028 0.000 1.902 135 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 135 A C 2.053 179.644 177.584 0.011 0.000 1.181 135 A CA 2.196 54.245 52.037 0.020 0.000 0.623 135 A CB -0.656 18.347 19.000 0.005 0.000 0.818 135 A HN 0.608 nan 8.150 nan 0.000 0.443 136 Q N -1.311 118.461 119.800 -0.047 0.000 2.079 136 Q HA -0.150 4.190 4.340 -0.001 0.000 0.200 136 Q C 1.712 177.730 176.000 0.030 0.000 0.974 136 Q CA 1.893 57.663 55.803 -0.056 0.000 0.840 136 Q CB -0.538 28.105 28.738 -0.159 0.000 0.898 136 Q HN 0.681 nan 8.270 nan 0.000 0.430 137 Y N 0.276 120.611 120.300 0.058 0.000 2.224 137 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 137 Y C 2.167 178.059 175.900 -0.014 0.000 1.146 137 Y CA 1.435 59.542 58.100 0.012 0.000 1.182 137 Y CB -0.523 37.934 38.460 -0.006 0.000 0.983 137 Y HN 0.126 nan 8.280 nan 0.000 0.524 138 K N 1.130 121.627 120.400 0.163 0.000 2.026 138 K HA -0.190 4.129 4.320 -0.001 0.000 0.208 138 K C 2.124 178.764 176.600 0.067 0.000 1.048 138 K CA 1.741 58.083 56.287 0.091 0.000 0.929 138 K CB -0.270 32.274 32.500 0.073 0.000 0.713 138 K HN 0.180 nan 8.250 nan 0.000 0.439 139 K N 0.020 120.459 120.400 0.066 0.000 2.147 139 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 139 K C 0.283 176.918 176.600 0.059 0.000 1.049 139 K CA 1.795 58.114 56.287 0.052 0.000 0.936 139 K CB -0.032 32.495 32.500 0.045 0.000 0.722 139 K HN 0.168 nan 8.250 nan 0.000 0.446 140 D N -0.769 119.680 120.400 0.082 0.000 2.325 140 D HA 0.105 4.744 4.640 -0.001 0.000 0.234 140 D C 0.730 177.022 176.300 -0.013 0.000 1.122 140 D CA 0.799 54.837 54.000 0.065 0.000 0.850 140 D CB 0.785 41.672 40.800 0.145 0.000 0.921 140 D HN 0.532 nan 8.370 nan 0.000 0.513 141 G N 0.045 108.845 108.800 0.001 0.000 2.195 141 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.224 141 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.224 141 G C 0.504 175.381 174.900 -0.038 0.000 0.990 141 G CA -0.046 45.040 45.100 -0.022 0.000 0.639 141 G HN 0.579 nan 8.290 nan 0.000 0.514 142 A N 0.065 122.856 122.820 -0.048 0.000 2.327 142 A HA 0.677 4.997 4.320 -0.001 0.000 0.283 142 A C 0.638 178.213 177.584 -0.014 0.000 1.127 142 A CA 0.422 52.403 52.037 -0.094 0.000 0.810 142 A CB 0.636 19.529 19.000 -0.179 0.000 1.066 142 A HN 0.095 nan 8.150 nan 0.000 0.492 143 D N -0.044 120.367 120.400 0.018 0.000 2.500 143 D HA 0.217 4.856 4.640 -0.001 0.000 0.218 143 D C -0.445 175.986 176.300 0.220 0.000 1.140 143 D CA 0.793 54.865 54.000 0.120 0.000 0.830 143 D CB 0.448 41.339 40.800 0.152 0.000 1.055 143 D HN 0.528 nan 8.370 nan 0.000 0.512 144 F N 0.055 120.006 119.950 0.001 0.000 2.643 144 F HA 0.805 5.332 4.527 -0.001 0.000 0.314 144 F C -1.453 174.363 175.800 0.028 0.000 1.096 144 F CA -1.570 56.436 58.000 0.010 0.000 0.953 144 F CB 1.176 40.174 39.000 -0.003 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.727 124.667 122.820 0.199 0.000 2.479 145 A HA 0.803 5.122 4.320 -0.001 0.000 0.296 145 A C -1.586 176.184 177.584 0.310 0.000 1.121 145 A CA -0.907 51.215 52.037 0.141 0.000 0.743 145 A CB 2.023 21.187 19.000 0.274 0.000 1.323 145 A HN 0.826 nan 8.150 nan 0.000 0.415 146 K N 1.102 121.633 120.400 0.218 0.000 2.397 146 K HA 0.413 4.733 4.320 -0.001 0.000 0.253 146 K C -2.206 174.464 176.600 0.118 0.000 0.932 146 K CA -0.352 56.051 56.287 0.195 0.000 0.795 146 K CB 1.715 34.277 32.500 0.103 0.000 1.159 146 K HN 0.810 nan 8.250 nan 0.000 0.424 147 W N 6.386 127.531 121.300 -0.258 0.000 3.036 147 W HA 0.340 4.999 4.660 -0.002 0.000 0.337 147 W C -1.605 174.735 176.519 -0.298 0.000 1.055 147 W CA -0.554 56.491 57.345 -0.500 0.000 1.248 147 W CB 1.112 29.704 29.460 -1.448 0.000 1.335 147 W HN 0.722 nan 8.180 nan 0.000 0.446 148 R N 5.243 125.618 120.500 -0.210 0.000 2.295 148 R HA 0.614 4.954 4.340 -0.001 0.000 0.324 148 R C -1.114 175.136 176.300 -0.082 0.000 0.968 148 R CA 0.004 56.057 56.100 -0.078 0.000 0.837 148 R CB 0.864 31.116 30.300 -0.080 0.000 1.133 148 R HN 0.433 nan 8.270 nan 0.000 0.450 149 C N 3.893 123.226 119.300 0.057 0.000 2.391 149 C HA 0.643 5.103 4.460 -0.001 0.000 0.339 149 C C -0.519 174.486 174.990 0.024 0.000 1.205 149 C CA -0.509 58.547 59.018 0.063 0.000 1.937 149 C CB 1.527 29.341 27.740 0.123 0.000 2.341 149 C HN 0.570 nan 8.230 nan 0.000 0.516 150 V N 4.326 124.248 119.914 0.013 0.000 2.588 150 V HA 0.587 4.707 4.120 -0.001 0.000 0.304 150 V C -0.478 175.623 176.094 0.011 0.000 1.042 150 V CA -0.333 61.972 62.300 0.009 0.000 0.877 150 V CB 1.474 33.297 31.823 -0.000 0.000 0.996 150 V HN 0.693 nan 8.190 nan 0.000 0.425 151 L N 3.659 124.887 121.223 0.009 0.000 2.354 151 L HA 0.720 5.060 4.340 -0.001 0.000 0.264 151 L C -0.510 176.358 176.870 -0.002 0.000 1.008 151 L CA -0.738 54.105 54.840 0.004 0.000 0.819 151 L CB 2.498 44.557 42.059 -0.001 0.000 1.339 151 L HN 0.579 nan 8.230 nan 0.000 0.420 152 K N 1.814 122.211 120.400 -0.006 0.000 2.371 152 K HA 0.604 4.924 4.320 -0.001 0.000 0.251 152 K C -1.335 175.240 176.600 -0.042 0.000 0.934 152 K CA -0.586 55.692 56.287 -0.014 0.000 0.798 152 K CB 1.936 34.438 32.500 0.004 0.000 1.204 152 K HN 0.506 nan 8.250 nan 0.000 0.427 153 I N 3.464 123.978 120.570 -0.094 0.000 2.312 153 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 153 I C 0.517 176.581 176.117 -0.087 0.000 1.031 153 I CA -0.142 61.057 61.300 -0.168 0.000 1.293 153 I CB 1.332 39.033 38.000 -0.498 0.000 1.403 153 I HN 0.805 nan 8.210 nan 0.000 0.484 154 G N 4.148 112.915 108.800 -0.055 0.000 2.827 154 G HA2 0.263 4.223 3.960 -0.001 0.000 0.296 154 G HA3 0.263 4.223 3.960 -0.001 0.000 0.296 154 G C 0.372 175.227 174.900 -0.075 0.000 1.362 154 G CA -0.350 44.724 45.100 -0.043 0.000 0.809 154 G HN 0.640 nan 8.290 nan 0.000 0.522 155 E N -0.968 119.134 120.200 -0.163 0.000 2.118 155 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 155 E C 0.519 176.954 176.600 -0.275 0.000 0.992 155 E CA 1.493 57.715 56.400 -0.296 0.000 0.804 155 E CB -0.147 29.236 29.700 -0.529 0.000 0.741 155 E HN 0.410 nan 8.360 nan 0.000 0.458 156 H N 0.354 119.432 119.070 0.013 0.000 2.767 156 H HA 0.274 4.829 4.556 -0.001 0.000 0.260 156 H C -0.158 175.177 175.328 0.012 0.000 1.172 156 H CA 0.557 56.613 56.048 0.014 0.000 1.048 156 H CB 0.706 30.477 29.762 0.013 0.000 1.697 156 H HN 0.229 nan 8.280 nan 0.000 0.606 157 T N -1.967 112.634 114.554 0.079 0.000 2.903 157 T HA 0.497 4.847 4.350 -0.001 0.000 0.299 157 T C -3.223 171.487 174.700 0.017 0.000 1.093 157 T CA -2.412 59.716 62.100 0.048 0.000 1.002 157 T CB 3.098 71.985 68.868 0.031 0.000 1.127 157 T HN -0.249 nan 8.240 nan 0.000 0.488 158 P HA 0.271 nan 4.420 nan 0.000 0.276 158 P C 0.074 177.395 177.300 0.035 0.000 1.230 158 P CA -0.285 62.827 63.100 0.019 0.000 0.776 158 P CB 0.568 32.272 31.700 0.006 0.000 0.888 159 S N 2.161 117.884 115.700 0.038 0.000 2.624 159 S HA 0.430 4.900 4.470 -0.001 0.000 0.263 159 S C 1.502 176.118 174.600 0.027 0.000 1.287 159 S CA -0.015 58.209 58.200 0.039 0.000 0.990 159 S CB 0.625 63.848 63.200 0.038 0.000 0.950 159 S HN 0.423 nan 8.310 nan 0.000 0.561 160 A N 0.725 123.560 122.820 0.025 0.000 1.908 160 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 160 A C 2.059 179.652 177.584 0.016 0.000 1.181 160 A CA 1.738 53.786 52.037 0.019 0.000 0.627 160 A CB -1.124 17.887 19.000 0.018 0.000 0.818 160 A HN 0.970 nan 8.150 nan 0.000 0.445 161 L N -0.250 120.983 121.223 0.017 0.000 2.017 161 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 161 L C 2.646 179.526 176.870 0.018 0.000 1.073 161 L CA 2.347 57.197 54.840 0.017 0.000 0.745 161 L CB -0.913 41.156 42.059 0.017 0.000 0.894 161 L HN 0.331 nan 8.230 nan 0.000 0.432 162 A N -0.206 122.626 122.820 0.019 0.000 1.902 162 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 162 A C 2.292 179.884 177.584 0.014 0.000 1.181 162 A CA 2.194 54.243 52.037 0.019 0.000 0.623 162 A CB -0.912 18.100 19.000 0.020 0.000 0.818 162 A HN 0.542 nan 8.150 nan 0.000 0.443 163 I N -0.998 119.578 120.570 0.009 0.000 2.202 163 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 163 I C 2.772 178.887 176.117 -0.003 0.000 1.091 163 I CA 1.591 62.891 61.300 -0.000 0.000 1.368 163 I CB -0.315 37.683 38.000 -0.003 0.000 1.058 163 I HN 0.398 nan 8.210 nan 0.000 0.410 164 M N 0.875 120.477 119.600 0.003 0.000 2.086 164 M HA -0.234 4.245 4.480 -0.001 0.000 0.261 164 M C 2.211 178.514 176.300 0.005 0.000 1.067 164 M CA 2.100 57.403 55.300 0.004 0.000 1.116 164 M CB -0.677 31.929 32.600 0.011 0.000 1.348 164 M HN 0.153 nan 8.290 nan 0.000 0.407 165 E N 0.794 121.002 120.200 0.013 0.000 2.047 165 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 165 E C 1.640 178.251 176.600 0.019 0.000 0.987 165 E CA 1.856 58.268 56.400 0.020 0.000 0.799 165 E CB -0.529 29.188 29.700 0.029 0.000 0.752 165 E HN 0.559 nan 8.360 nan 0.000 0.449 166 N N 0.086 118.798 118.700 0.020 0.000 2.188 166 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 166 N C 1.639 177.140 175.510 -0.016 0.000 1.018 166 N CA 1.289 54.356 53.050 0.029 0.000 0.858 166 N CB -0.202 38.304 38.487 0.032 0.000 0.989 166 N HN 0.313 nan 8.380 nan 0.000 0.426 167 A N 1.252 124.048 122.820 -0.040 0.000 1.930 167 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 167 A C 2.114 179.622 177.584 -0.128 0.000 1.175 167 A CA 1.510 53.495 52.037 -0.086 0.000 0.627 167 A CB -0.656 18.302 19.000 -0.070 0.000 0.815 167 A HN 0.300 nan 8.150 nan 0.000 0.443 168 N N -0.508 118.139 118.700 -0.088 0.000 2.142 168 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 168 N C 1.532 176.913 175.510 -0.214 0.000 1.023 168 N CA 1.452 54.428 53.050 -0.124 0.000 0.852 168 N CB -0.236 38.250 38.487 -0.002 0.000 0.998 168 N HN 0.138 nan 8.380 nan 0.000 0.424 169 V N 0.342 120.185 119.914 -0.120 0.000 2.515 169 V HA -0.065 4.055 4.120 -0.001 0.000 0.250 169 V C 1.987 177.878 176.094 -0.337 0.000 1.058 169 V CA 1.189 63.406 62.300 -0.138 0.000 1.064 169 V CB -0.343 31.517 31.823 0.061 0.000 0.675 169 V HN 0.353 nan 8.190 nan 0.000 0.461 170 L N -0.056 120.999 121.223 -0.281 0.000 2.083 170 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 170 L C 2.719 179.415 176.870 -0.290 0.000 1.083 170 L CA 1.563 56.217 54.840 -0.310 0.000 0.752 170 L CB -0.723 41.235 42.059 -0.169 0.000 0.899 170 L HN 0.427 nan 8.230 nan 0.000 0.433 171 A N -0.419 122.167 122.820 -0.390 0.000 1.898 171 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 171 A C 2.361 179.638 177.584 -0.513 0.000 1.181 171 A CA 1.085 52.814 52.037 -0.512 0.000 0.620 171 A CB -0.329 18.169 19.000 -0.837 0.000 0.819 171 A HN 0.218 nan 8.150 nan 0.000 0.442 172 R N -1.302 118.895 120.500 -0.506 0.000 2.081 172 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 172 R C 2.104 178.256 176.300 -0.246 0.000 1.131 172 R CA 1.799 57.737 56.100 -0.270 0.000 0.960 172 R CB -1.172 29.024 30.300 -0.173 0.000 0.856 172 R HN 0.792 nan 8.270 nan 0.000 0.436 173 Y N 1.060 121.041 120.300 -0.532 0.000 2.145 173 Y HA -0.168 4.381 4.550 -0.001 0.000 0.286 173 Y C 2.163 177.876 175.900 -0.312 0.000 1.145 173 Y CA 1.423 59.172 58.100 -0.586 0.000 1.148 173 Y CB -0.553 37.154 38.460 -1.256 0.000 0.981 173 Y HN 0.034 nan 8.280 nan 0.000 0.507 174 A N -0.341 122.049 122.820 -0.716 0.000 1.902 174 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 174 A C 2.537 179.918 177.584 -0.339 0.000 1.181 174 A CA 1.955 53.608 52.037 -0.640 0.000 0.623 174 A CB -1.486 17.294 19.000 -0.368 0.000 0.818 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 S N -0.400 115.170 115.700 -0.217 0.000 2.356 175 S HA -0.127 4.343 4.470 -0.001 0.000 0.223 175 S C 1.905 176.459 174.600 -0.077 0.000 1.032 175 S CA 1.514 59.664 58.200 -0.085 0.000 1.005 175 S CB -0.509 62.688 63.200 -0.005 0.000 0.867 175 S HN 0.485 nan 8.310 nan 0.000 0.449 176 I N 0.801 121.310 120.570 -0.101 0.000 2.252 176 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 176 I C 2.565 178.647 176.117 -0.058 0.000 1.102 176 I CA 0.783 62.052 61.300 -0.052 0.000 1.385 176 I CB -0.512 37.475 38.000 -0.022 0.000 1.064 176 I HN 0.417 nan 8.210 nan 0.000 0.414 177 C N 0.405 119.621 119.300 -0.140 0.000 2.413 177 C HA -0.188 4.272 4.460 -0.001 0.000 0.276 177 C C 2.839 177.796 174.990 -0.054 0.000 1.236 177 C CA 0.934 59.887 59.018 -0.108 0.000 1.735 177 C CB -1.093 26.495 27.740 -0.254 0.000 2.031 177 C HN 0.515 nan 8.230 nan 0.000 0.474 178 Q N -0.209 119.551 119.800 -0.067 0.000 2.226 178 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 178 Q C 2.200 178.201 176.000 0.002 0.000 0.975 178 Q CA 0.993 56.791 55.803 -0.009 0.000 0.866 178 Q CB -0.238 28.509 28.738 0.016 0.000 0.915 178 Q HN 0.673 nan 8.270 nan 0.000 0.440 179 Q N 0.086 119.883 119.800 -0.005 0.000 2.369 179 Q HA -0.016 4.324 4.340 -0.001 0.000 0.206 179 Q C 0.704 176.709 176.000 0.008 0.000 0.963 179 Q CA 0.743 56.547 55.803 0.002 0.000 0.894 179 Q CB 0.191 28.932 28.738 0.004 0.000 0.965 179 Q HN 0.412 nan 8.270 nan 0.000 0.475 180 N N -0.816 117.892 118.700 0.014 0.000 2.234 180 N HA 0.113 4.852 4.740 -0.001 0.000 0.227 180 N C 0.410 175.940 175.510 0.034 0.000 1.151 180 N CA 0.607 53.673 53.050 0.025 0.000 0.865 180 N CB 1.476 39.985 38.487 0.036 0.000 1.066 180 N HN 0.247 nan 8.380 nan 0.000 0.515 181 G N 1.143 109.961 108.800 0.030 0.000 2.153 181 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 181 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 181 G C -0.089 174.845 174.900 0.057 0.000 0.994 181 G CA -0.128 44.997 45.100 0.041 0.000 0.698 181 G HN 0.242 nan 8.290 nan 0.000 0.521 182 I N 1.060 121.662 120.570 0.054 0.000 2.354 182 I HA 0.347 4.517 4.170 -0.001 0.000 0.292 182 I C 0.798 176.952 176.117 0.061 0.000 0.989 182 I CA -1.125 60.217 61.300 0.071 0.000 1.188 182 I CB 1.544 39.587 38.000 0.071 0.000 1.342 182 I HN -0.139 nan 8.210 nan 0.000 0.457 183 V N 9.629 129.608 119.914 0.109 0.000 2.439 183 V HA 0.172 4.292 4.120 -0.001 0.000 0.271 183 V C -1.884 174.267 176.094 0.096 0.000 1.040 183 V CA -1.075 61.276 62.300 0.086 0.000 1.002 183 V CB 0.908 32.782 31.823 0.085 0.000 1.000 183 V HN 0.571 nan 8.190 nan 0.000 0.477 184 P HA 0.385 nan 4.420 nan 0.000 0.292 184 P C -0.675 176.675 177.300 0.085 0.000 1.287 184 P CA -0.364 62.705 63.100 -0.052 0.000 0.800 184 P CB 1.339 32.740 31.700 -0.498 0.000 0.945 185 I N 3.662 124.390 120.570 0.264 0.000 2.304 185 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 185 I C 0.359 176.621 176.117 0.243 0.000 1.018 185 I CA -0.977 60.430 61.300 0.179 0.000 1.260 185 I CB 1.453 39.561 38.000 0.181 0.000 1.390 185 I HN 0.021 nan 8.210 nan 0.000 0.475 186 V N 6.701 126.687 119.914 0.120 0.000 2.427 186 V HA 0.099 4.218 4.120 -0.001 0.000 0.268 186 V C 0.447 176.563 176.094 0.036 0.000 1.046 186 V CA -0.188 62.166 62.300 0.090 0.000 0.970 186 V CB 0.736 32.525 31.823 -0.056 0.000 1.001 186 V HN 0.720 nan 8.190 nan 0.000 0.476 187 E N 8.082 128.323 120.200 0.068 0.000 2.256 187 E HA 0.338 4.688 4.350 -0.001 0.000 0.243 187 E C -2.563 174.062 176.600 0.042 0.000 0.925 187 E CA -1.870 54.558 56.400 0.048 0.000 0.748 187 E CB 1.672 31.413 29.700 0.069 0.000 1.206 187 E HN 0.475 nan 8.360 nan 0.000 0.428 188 P HA 0.174 nan 4.420 nan 0.000 0.212 188 P C -0.784 176.524 177.300 0.014 0.000 1.860 188 P CA -0.340 62.764 63.100 0.006 0.000 1.135 188 P CB 0.154 31.836 31.700 -0.029 0.000 1.801 189 E N 3.338 123.554 120.200 0.026 0.000 2.324 189 E HA 0.182 4.532 4.350 -0.001 0.000 0.271 189 E C -0.637 175.977 176.600 0.023 0.000 1.028 189 E CA -0.422 55.998 56.400 0.032 0.000 0.890 189 E CB 0.331 30.055 29.700 0.040 0.000 1.004 189 E HN 0.355 nan 8.360 nan 0.000 0.431 190 I N 6.467 127.050 120.570 0.022 0.000 2.307 190 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 190 I C 0.100 176.225 176.117 0.013 0.000 1.021 190 I CA -0.665 60.638 61.300 0.006 0.000 1.224 190 I CB 0.785 38.781 38.000 -0.005 0.000 1.376 190 I HN 0.491 nan 8.210 nan 0.000 0.470 191 L N 8.498 129.729 121.223 0.013 0.000 2.506 191 L HA 0.093 4.433 4.340 -0.001 0.000 0.281 191 L C -1.062 175.821 176.870 0.021 0.000 1.228 191 L CA -0.884 53.971 54.840 0.025 0.000 0.850 191 L CB 0.210 42.290 42.059 0.036 0.000 1.110 191 L HN 0.471 nan 8.230 nan 0.000 0.496 192 P HA 0.012 nan 4.420 nan 0.000 0.255 192 P C -0.355 176.870 177.300 -0.125 0.000 1.248 192 P CA 0.034 63.039 63.100 -0.158 0.000 0.807 192 P CB 0.228 31.617 31.700 -0.519 0.000 1.150 193 D N 1.351 121.783 120.400 0.052 0.000 2.455 193 D HA 0.329 4.969 4.640 -0.001 0.000 0.241 193 D C 1.288 177.699 176.300 0.185 0.000 1.138 193 D CA 1.468 55.546 54.000 0.129 0.000 0.877 193 D CB 0.689 41.561 40.800 0.120 0.000 1.187 193 D HN 0.201 nan 8.370 nan 0.000 0.451 194 G N 2.078 110.948 108.800 0.116 0.000 2.371 194 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.663 194 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.663 194 G C -0.233 174.646 174.900 -0.035 0.000 1.311 194 G CA -0.193 44.980 45.100 0.122 0.000 0.985 194 G HN 0.497 nan 8.290 nan 0.000 0.566 195 D N -0.649 119.750 120.400 -0.001 0.000 2.402 195 D HA 0.036 4.675 4.640 -0.001 0.000 0.216 195 D C 0.871 177.122 176.300 -0.082 0.000 1.128 195 D CA 0.153 54.116 54.000 -0.062 0.000 0.833 195 D CB -0.532 40.266 40.800 -0.004 0.000 0.971 195 D HN 0.817 nan 8.370 nan 0.000 0.503 196 H N 0.765 119.843 119.070 0.015 0.000 2.836 196 H HA 0.207 4.762 4.556 -0.000 0.000 0.368 196 H C -0.088 175.259 175.328 0.031 0.000 1.164 196 H CA -0.020 56.037 56.048 0.015 0.000 1.425 196 H CB 0.468 30.232 29.762 0.004 0.000 1.414 196 H HN 0.034 nan 8.280 nan 0.000 0.614 197 D N 1.088 121.558 120.400 0.116 0.000 2.529 197 D HA 0.026 4.666 4.640 -0.001 0.000 0.273 197 D C 1.409 177.732 176.300 0.038 0.000 1.197 197 D CA -0.897 53.166 54.000 0.104 0.000 1.070 197 D CB 0.781 41.692 40.800 0.186 0.000 1.134 197 D HN 0.422 nan 8.370 nan 0.000 0.590 198 L N -0.060 121.058 121.223 -0.176 0.000 2.012 198 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 198 L C 2.197 179.022 176.870 -0.073 0.000 1.073 198 L CA 2.207 56.846 54.840 -0.334 0.000 0.748 198 L CB -0.945 40.572 42.059 -0.904 0.000 0.891 198 L HN 0.668 nan 8.230 nan 0.000 0.431 199 K N -1.000 119.394 120.400 -0.009 0.000 2.211 199 K HA -0.226 4.094 4.320 -0.001 0.000 0.203 199 K C 2.277 178.929 176.600 0.088 0.000 1.050 199 K CA 1.514 57.828 56.287 0.045 0.000 0.945 199 K CB -0.485 32.029 32.500 0.024 0.000 0.732 199 K HN 0.301 nan 8.250 nan 0.000 0.451 200 R N 0.830 121.382 120.500 0.087 0.000 2.073 200 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 200 R C 2.395 178.762 176.300 0.113 0.000 1.120 200 R CA 1.436 57.596 56.100 0.100 0.000 0.967 200 R CB -0.569 29.790 30.300 0.098 0.000 0.862 200 R HN 0.414 nan 8.270 nan 0.000 0.436 201 C N 0.640 120.010 119.300 0.117 0.000 2.429 201 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 201 C C 2.734 177.767 174.990 0.073 0.000 1.262 201 C CA 1.237 60.298 59.018 0.071 0.000 1.733 201 C CB -0.803 27.002 27.740 0.108 0.000 2.010 201 C HN 0.633 nan 8.230 nan 0.000 0.483 202 Q N -1.428 118.427 119.800 0.093 0.000 2.084 202 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 202 Q C 2.070 178.144 176.000 0.124 0.000 0.978 202 Q CA 2.208 58.073 55.803 0.104 0.000 0.844 202 Q CB -0.475 28.342 28.738 0.132 0.000 0.898 202 Q HN 0.873 nan 8.270 nan 0.000 0.426 203 Y N 0.254 120.571 120.300 0.029 0.000 2.114 203 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 203 Y C 2.065 177.973 175.900 0.014 0.000 1.143 203 Y CA 1.749 59.864 58.100 0.025 0.000 1.135 203 Y CB -0.371 38.101 38.460 0.019 0.000 0.980 203 Y HN -0.067 nan 8.280 nan 0.000 0.499 204 V N -0.546 119.432 119.914 0.108 0.000 2.343 204 V HA -0.336 3.783 4.120 -0.001 0.000 0.247 204 V C 2.247 178.313 176.094 -0.047 0.000 1.051 204 V CA 2.418 64.719 62.300 0.002 0.000 1.036 204 V CB -1.192 30.639 31.823 0.012 0.000 0.654 204 V HN 0.485 nan 8.190 nan 0.000 0.451 205 T N -0.502 114.044 114.554 -0.014 0.000 2.746 205 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 205 T C 1.821 176.505 174.700 -0.027 0.000 1.039 205 T CA 1.690 63.786 62.100 -0.008 0.000 1.142 205 T CB -0.230 68.652 68.868 0.024 0.000 0.866 205 T HN 0.589 nan 8.240 nan 0.000 0.444 206 E N 0.543 120.711 120.200 -0.053 0.000 2.077 206 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 206 E C 2.395 178.932 176.600 -0.105 0.000 0.989 206 E CA 0.787 57.146 56.400 -0.068 0.000 0.800 206 E CB 0.051 29.698 29.700 -0.088 0.000 0.746 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 K N 0.405 120.690 120.400 -0.192 0.000 2.097 207 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 207 K C 2.186 178.738 176.600 -0.081 0.000 1.050 207 K CA 0.614 56.799 56.287 -0.171 0.000 0.938 207 K CB -0.530 31.824 32.500 -0.244 0.000 0.718 207 K HN 0.063 nan 8.250 nan 0.000 0.442 208 V N 1.880 121.757 119.914 -0.062 0.000 2.307 208 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 208 V C 2.425 178.505 176.094 -0.024 0.000 1.045 208 V CA 1.356 63.634 62.300 -0.037 0.000 1.024 208 V CB -0.420 31.386 31.823 -0.029 0.000 0.651 208 V HN 0.174 nan 8.190 nan 0.000 0.449 209 L N 0.048 121.271 121.223 0.001 0.000 2.131 209 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 209 L C 2.695 179.642 176.870 0.127 0.000 1.092 209 L CA 1.413 56.293 54.840 0.066 0.000 0.759 209 L CB -0.805 41.315 42.059 0.102 0.000 0.903 209 L HN 0.375 nan 8.230 nan 0.000 0.435 210 A N 0.164 123.024 122.820 0.066 0.000 1.902 210 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 210 A C 2.542 180.158 177.584 0.053 0.000 1.181 210 A CA 1.656 53.736 52.037 0.072 0.000 0.623 210 A CB -0.567 18.443 19.000 0.017 0.000 0.818 210 A HN 0.389 nan 8.150 nan 0.000 0.443 211 A N -0.664 122.161 122.820 0.007 0.000 1.930 211 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 211 A C 2.218 179.775 177.584 -0.045 0.000 1.175 211 A CA 1.597 53.627 52.037 -0.012 0.000 0.627 211 A CB -0.831 18.155 19.000 -0.023 0.000 0.815 211 A HN 0.338 nan 8.150 nan 0.000 0.443 212 V N -1.407 118.450 119.914 -0.094 0.000 2.295 212 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 212 V C 2.364 178.256 176.094 -0.336 0.000 1.049 212 V CA 2.046 64.203 62.300 -0.240 0.000 1.024 212 V CB -0.975 30.639 31.823 -0.348 0.000 0.648 212 V HN 0.671 nan 8.190 nan 0.000 0.447 213 Y N 0.159 120.438 120.300 -0.036 0.000 2.373 213 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 213 Y C 2.386 178.279 175.900 -0.012 0.000 1.129 213 Y CA 1.550 59.633 58.100 -0.028 0.000 1.226 213 Y CB -0.314 38.130 38.460 -0.026 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.549 214 K N 0.810 121.259 120.400 0.082 0.000 2.097 214 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 214 K C 2.114 178.733 176.600 0.032 0.000 1.050 214 K CA 1.332 57.653 56.287 0.057 0.000 0.938 214 K CB -0.563 31.961 32.500 0.040 0.000 0.718 214 K HN 0.153 nan 8.250 nan 0.000 0.442 215 A N 0.760 123.579 122.820 -0.001 0.000 1.898 215 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 215 A C 2.212 179.812 177.584 0.027 0.000 1.181 215 A CA 1.479 53.527 52.037 0.019 0.000 0.620 215 A CB -0.679 18.283 19.000 -0.063 0.000 0.819 215 A HN 0.307 nan 8.150 nan 0.000 0.442 216 L N -0.524 120.663 121.223 -0.059 0.000 2.083 216 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 216 L C 2.923 179.815 176.870 0.036 0.000 1.083 216 L CA 1.552 56.366 54.840 -0.045 0.000 0.752 216 L CB -0.518 41.489 42.059 -0.087 0.000 0.899 216 L HN 0.533 nan 8.230 nan 0.000 0.433 217 S N -0.145 115.587 115.700 0.054 0.000 2.355 217 S HA -0.198 4.271 4.470 -0.001 0.000 0.222 217 S C 1.624 176.209 174.600 -0.024 0.000 1.031 217 S CA 1.584 59.818 58.200 0.056 0.000 0.993 217 S CB -0.196 63.045 63.200 0.069 0.000 0.859 217 S HN 0.392 nan 8.310 nan 0.000 0.453 218 D N 0.487 120.863 120.400 -0.041 0.000 2.182 218 D HA -0.071 4.569 4.640 -0.001 0.000 0.201 218 D C 1.301 177.319 176.300 -0.469 0.000 0.986 218 D CA 1.075 54.971 54.000 -0.174 0.000 0.847 218 D CB -0.442 40.307 40.800 -0.085 0.000 0.942 218 D HN 0.625 nan 8.370 nan 0.000 0.467 219 H N -0.147 118.722 119.070 -0.336 0.000 2.524 219 H HA 0.042 4.598 4.556 -0.001 0.000 0.280 219 H C -0.012 175.155 175.328 -0.267 0.000 1.018 219 H CA 0.108 55.955 56.048 -0.335 0.000 1.165 219 H CB 0.161 29.828 29.762 -0.159 0.000 1.411 219 H HN 0.274 nan 8.280 nan 0.000 0.569 220 H N -0.631 118.498 119.070 0.099 0.000 2.770 220 H HA -0.152 4.404 4.556 -0.001 0.000 0.309 220 H C 0.213 175.598 175.328 0.095 0.000 1.206 220 H CA 0.330 56.428 56.048 0.083 0.000 1.147 220 H CB -2.142 27.658 29.762 0.064 0.000 1.422 220 H HN 0.290 nan 8.280 nan 0.000 0.420 221 I N 0.739 121.399 120.570 0.150 0.000 2.529 221 I HA -0.042 4.127 4.170 -0.001 0.000 0.284 221 I C 1.157 177.380 176.117 0.176 0.000 1.082 221 I CA -0.439 60.934 61.300 0.122 0.000 1.406 221 I CB -0.047 37.974 38.000 0.035 0.000 1.405 221 I HN 0.136 nan 8.210 nan 0.000 0.548 222 Y N 6.695 127.019 120.300 0.040 0.000 2.613 222 Y HA 0.217 4.766 4.550 -0.001 0.000 0.354 222 Y C 0.873 176.797 175.900 0.039 0.000 1.063 222 Y CA -0.204 57.921 58.100 0.042 0.000 1.384 222 Y CB 0.397 38.876 38.460 0.031 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.165 124.296 121.223 -0.152 0.000 2.079 223 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 223 L C 1.635 178.306 176.870 -0.332 0.000 1.081 223 L CA 1.536 56.281 54.840 -0.160 0.000 0.752 223 L CB -0.197 41.837 42.059 -0.041 0.000 0.896 223 L HN 0.520 nan 8.230 nan 0.000 0.433 224 E N 0.212 120.010 120.200 -0.669 0.000 2.265 224 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 224 E C 1.686 178.014 176.600 -0.453 0.000 0.996 224 E CA 1.012 57.074 56.400 -0.563 0.000 0.832 224 E CB -0.204 29.130 29.700 -0.609 0.000 0.756 224 E HN 0.431 nan 8.360 nan 0.000 0.491 225 G N 0.560 109.031 108.800 -0.547 0.000 3.702 225 G HA2 0.164 4.124 3.960 -0.001 0.000 0.288 225 G HA3 0.164 4.124 3.960 -0.001 0.000 0.288 225 G C -0.102 174.763 174.900 -0.058 0.000 1.193 225 G CA 0.221 45.273 45.100 -0.079 0.000 0.952 225 G HN 0.206 nan 8.290 nan 0.000 0.544 226 T N -2.384 112.099 114.554 -0.119 0.000 2.841 226 T HA 0.770 5.120 4.350 -0.001 0.000 0.296 226 T C -0.878 173.756 174.700 -0.111 0.000 1.166 226 T CA -0.824 61.224 62.100 -0.085 0.000 1.007 226 T CB 2.273 71.103 68.868 -0.063 0.000 1.253 226 T HN -0.037 nan 8.240 nan 0.000 0.511 227 L N 0.624 121.789 121.223 -0.096 0.000 2.376 227 L HA 0.759 5.098 4.340 -0.001 0.000 0.258 227 L C -1.476 175.330 176.870 -0.106 0.000 1.013 227 L CA -1.355 53.403 54.840 -0.138 0.000 0.822 227 L CB 2.285 44.235 42.059 -0.181 0.000 1.388 227 L HN 0.665 nan 8.230 nan 0.000 0.413 228 L N 2.073 123.199 121.223 -0.161 0.000 2.341 228 L HA 0.468 4.808 4.340 -0.001 0.000 0.278 228 L C -0.613 176.133 176.870 -0.206 0.000 1.005 228 L CA -0.144 54.606 54.840 -0.150 0.000 0.818 228 L CB 1.419 43.384 42.059 -0.157 0.000 1.259 228 L HN 0.525 nan 8.230 nan 0.000 0.418 229 K N 7.208 127.532 120.400 -0.127 0.000 2.484 229 K HA 0.542 4.862 4.320 -0.001 0.000 0.226 229 K C -2.774 173.791 176.600 -0.058 0.000 1.031 229 K CA -1.528 54.695 56.287 -0.105 0.000 1.026 229 K CB 0.947 33.436 32.500 -0.019 0.000 1.412 229 K HN 0.423 nan 8.250 nan 0.000 0.492 230 P HA 0.197 nan 4.420 nan 0.000 0.287 230 P C -1.207 176.187 177.300 0.156 0.000 1.292 230 P CA -0.754 62.353 63.100 0.012 0.000 0.879 230 P CB 1.038 32.721 31.700 -0.029 0.000 1.214 231 N N 0.830 119.620 118.700 0.150 0.000 2.503 231 N HA 0.160 4.899 4.740 -0.001 0.000 0.267 231 N C 0.181 175.832 175.510 0.235 0.000 1.214 231 N CA -0.244 52.910 53.050 0.174 0.000 0.959 231 N CB 0.400 38.943 38.487 0.093 0.000 1.142 231 N HN 0.401 nan 8.380 nan 0.000 0.455 232 M N 0.524 120.225 119.600 0.168 0.000 2.202 232 M HA 0.135 4.615 4.480 -0.001 0.000 0.316 232 M C -0.111 176.206 176.300 0.027 0.000 1.138 232 M CA -0.696 54.618 55.300 0.023 0.000 1.151 232 M CB 1.043 33.548 32.600 -0.157 0.000 1.422 232 M HN 0.221 nan 8.290 nan 0.000 0.471 233 V N 1.840 121.756 119.914 0.003 0.000 2.389 233 V HA 0.326 4.446 4.120 -0.001 0.000 0.264 233 V C 0.334 176.405 176.094 -0.038 0.000 1.049 233 V CA -0.152 62.152 62.300 0.006 0.000 0.932 233 V CB 0.204 32.041 31.823 0.022 0.000 1.011 233 V HN 1.002 nan 8.190 nan 0.000 0.475 234 T N 4.226 118.755 114.554 -0.042 0.000 2.841 234 T HA 0.663 5.013 4.350 -0.001 0.000 0.296 234 T C -3.062 171.572 174.700 -0.110 0.000 1.166 234 T CA -2.040 60.006 62.100 -0.090 0.000 1.007 234 T CB 2.652 71.485 68.868 -0.057 0.000 1.253 234 T HN 0.374 nan 8.240 nan 0.000 0.511 235 P HA 0.347 nan 4.420 nan 0.000 0.274 235 P C 0.582 177.726 177.300 -0.260 0.000 1.256 235 P CA -0.066 62.932 63.100 -0.171 0.000 0.795 235 P CB 0.168 31.851 31.700 -0.029 0.000 1.038 236 G N 0.018 108.447 108.800 -0.617 0.000 2.664 236 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.242 236 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.242 236 G C 0.956 175.687 174.900 -0.280 0.000 1.225 236 G CA -0.114 44.527 45.100 -0.766 0.000 0.849 236 G HN 0.567 nan 8.290 nan 0.000 0.581 237 H N 1.129 120.128 119.070 -0.118 0.000 2.421 237 H HA -0.062 4.494 4.556 -0.001 0.000 0.298 237 H C 2.432 177.729 175.328 -0.051 0.000 1.087 237 H CA 1.395 57.411 56.048 -0.053 0.000 1.330 237 H CB -0.011 29.739 29.762 -0.020 0.000 1.388 237 H HN 0.474 nan 8.280 nan 0.000 0.526 238 A N 0.067 122.915 122.820 0.047 0.000 2.415 238 A HA 0.123 4.442 4.320 -0.001 0.000 0.248 238 A C 0.793 178.369 177.584 -0.013 0.000 1.299 238 A CA -0.317 51.731 52.037 0.018 0.000 0.899 238 A CB -0.536 18.475 19.000 0.019 0.000 0.997 238 A HN 0.353 nan 8.150 nan 0.000 0.506 239 C N 1.623 120.901 119.300 -0.036 0.000 2.632 239 C HA 0.326 4.786 4.460 -0.001 0.000 0.415 239 C C 2.313 177.307 174.990 0.007 0.000 1.332 239 C CA 0.703 59.709 59.018 -0.020 0.000 1.874 239 C CB -0.459 27.276 27.740 -0.009 0.000 2.596 239 C HN 0.696 nan 8.230 nan 0.000 0.590 240 T N 1.984 116.537 114.554 -0.002 0.000 2.951 240 T HA -0.083 4.266 4.350 -0.001 0.000 0.268 240 T C 0.771 175.446 174.700 -0.041 0.000 1.073 240 T CA 0.797 62.887 62.100 -0.016 0.000 1.134 240 T CB -0.163 68.694 68.868 -0.019 0.000 0.884 240 T HN 0.860 nan 8.240 nan 0.000 0.479 241 Q N 1.480 121.250 119.800 -0.049 0.000 2.314 241 Q HA 0.259 4.598 4.340 -0.001 0.000 0.258 241 Q C -0.873 174.980 176.000 -0.245 0.000 0.954 241 Q CA -0.337 55.363 55.803 -0.171 0.000 0.890 241 Q CB 0.574 29.190 28.738 -0.204 0.000 1.210 241 Q HN 0.383 nan 8.270 nan 0.000 0.410 242 K N 2.881 123.079 120.400 -0.337 0.000 2.110 242 K HA 0.380 4.700 4.320 -0.001 0.000 0.263 242 K C -1.332 174.974 176.600 -0.491 0.000 0.975 242 K CA -0.434 55.701 56.287 -0.255 0.000 0.895 242 K CB 1.121 33.538 32.500 -0.139 0.000 1.060 242 K HN 0.472 nan 8.250 nan 0.000 0.448 243 Y N -0.502 119.769 120.300 -0.047 0.000 2.545 243 Y HA 0.205 4.755 4.550 -0.000 0.000 0.348 243 Y C 0.438 176.277 175.900 -0.102 0.000 1.002 243 Y CA -0.973 57.101 58.100 -0.044 0.000 1.039 243 Y CB 2.035 40.487 38.460 -0.013 0.000 1.271 243 Y HN 0.655 nan 8.280 nan 0.000 0.467 244 S N -0.168 115.575 115.700 0.071 0.000 2.669 244 S HA 0.216 4.686 4.470 -0.001 0.000 0.270 244 S C 0.512 175.070 174.600 -0.070 0.000 1.225 244 S CA -0.566 57.590 58.200 -0.073 0.000 0.991 244 S CB 0.614 63.814 63.200 -0.000 0.000 0.987 244 S HN 0.763 nan 8.310 nan 0.000 0.552 245 H N 0.639 119.751 119.070 0.070 0.000 2.423 245 H HA 0.005 4.560 4.556 -0.001 0.000 0.297 245 H C 1.640 176.988 175.328 0.034 0.000 1.075 245 H CA 1.692 57.767 56.048 0.045 0.000 1.342 245 H CB -0.267 29.518 29.762 0.037 0.000 1.395 245 H HN 0.685 nan 8.280 nan 0.000 0.530 246 E N 1.001 121.285 120.200 0.141 0.000 2.106 246 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 246 E C 2.183 178.821 176.600 0.063 0.000 0.984 246 E CA 0.797 57.249 56.400 0.085 0.000 0.806 246 E CB -0.049 29.696 29.700 0.076 0.000 0.750 246 E HN 0.599 nan 8.360 nan 0.000 0.458 247 E N 0.065 120.336 120.200 0.119 0.000 2.072 247 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 247 E C 2.113 178.774 176.600 0.103 0.000 0.982 247 E CA 0.692 57.209 56.400 0.195 0.000 0.803 247 E CB -0.118 29.773 29.700 0.318 0.000 0.755 247 E HN 0.261 nan 8.360 nan 0.000 0.453 248 I N 1.297 121.904 120.570 0.062 0.000 2.226 248 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 248 I C 2.550 178.648 176.117 -0.033 0.000 1.100 248 I CA 0.940 62.241 61.300 0.002 0.000 1.374 248 I CB -0.272 37.741 38.000 0.022 0.000 1.057 248 I HN 0.083 nan 8.210 nan 0.000 0.413 249 A N 0.248 123.052 122.820 -0.026 0.000 1.898 249 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 249 A C 2.258 179.780 177.584 -0.104 0.000 1.181 249 A CA 1.774 53.776 52.037 -0.058 0.000 0.620 249 A CB -0.540 18.446 19.000 -0.024 0.000 0.819 249 A HN 0.371 nan 8.150 nan 0.000 0.442 250 M N 0.278 119.764 119.600 -0.190 0.000 2.132 250 M HA 0.015 4.495 4.480 -0.001 0.000 0.263 250 M C 2.124 178.159 176.300 -0.441 0.000 1.065 250 M CA 1.727 56.776 55.300 -0.419 0.000 1.122 250 M CB -0.645 31.482 32.600 -0.788 0.000 1.365 250 M HN 0.355 nan 8.290 nan 0.000 0.411 251 A N -1.306 121.350 122.820 -0.272 0.000 1.898 251 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 251 A C 2.190 179.777 177.584 0.006 0.000 1.181 251 A CA 2.202 54.237 52.037 -0.003 0.000 0.620 251 A CB -1.328 17.756 19.000 0.140 0.000 0.819 251 A HN 0.559 nan 8.150 nan 0.000 0.442 252 T N -0.351 114.191 114.554 -0.019 0.000 2.701 252 T HA -0.107 4.242 4.350 -0.001 0.000 0.263 252 T C 1.882 176.624 174.700 0.070 0.000 1.040 252 T CA 1.663 63.775 62.100 0.020 0.000 1.147 252 T CB -0.439 68.397 68.868 -0.054 0.000 0.865 252 T HN 0.138 nan 8.240 nan 0.000 0.426 253 V N 1.587 121.532 119.914 0.052 0.000 2.515 253 V HA -0.164 3.956 4.120 -0.001 0.000 0.250 253 V C 2.743 178.905 176.094 0.115 0.000 1.058 253 V CA 1.830 64.204 62.300 0.124 0.000 1.064 253 V CB -1.093 30.785 31.823 0.091 0.000 0.675 253 V HN 0.540 nan 8.190 nan 0.000 0.461 254 T N 0.393 114.968 114.554 0.035 0.000 2.737 254 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 254 T C 2.113 176.866 174.700 0.089 0.000 1.038 254 T CA 1.559 63.689 62.100 0.050 0.000 1.144 254 T CB -0.378 68.503 68.868 0.022 0.000 0.866 254 T HN 0.566 nan 8.240 nan 0.000 0.434 255 A N 1.282 124.151 122.820 0.082 0.000 1.908 255 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 255 A C 2.297 179.919 177.584 0.063 0.000 1.181 255 A CA 1.289 53.369 52.037 0.072 0.000 0.627 255 A CB -0.870 18.169 19.000 0.064 0.000 0.818 255 A HN 0.476 nan 8.150 nan 0.000 0.445 256 L N -1.372 119.890 121.223 0.066 0.000 2.056 256 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 256 L C 2.822 179.803 176.870 0.184 0.000 1.078 256 L CA 1.431 56.263 54.840 -0.012 0.000 0.749 256 L CB -0.485 41.459 42.059 -0.192 0.000 0.901 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 R N -0.041 120.657 120.500 0.330 0.000 2.127 257 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 257 R C 2.230 178.633 176.300 0.172 0.000 1.134 257 R CA 1.173 57.465 56.100 0.319 0.000 0.975 257 R CB -0.162 30.247 30.300 0.182 0.000 0.865 257 R HN 0.342 nan 8.270 nan 0.000 0.447 258 R N -0.761 119.809 120.500 0.117 0.000 2.299 258 R HA 0.005 4.344 4.340 -0.001 0.000 0.197 258 R C 1.411 177.741 176.300 0.049 0.000 0.971 258 R CA 1.432 57.576 56.100 0.073 0.000 1.030 258 R CB 0.428 30.767 30.300 0.064 0.000 0.932 258 R HN 0.333 nan 8.270 nan 0.000 0.477 259 T N -4.761 109.817 114.554 0.041 0.000 3.048 259 T HA 0.163 4.513 4.350 -0.001 0.000 0.254 259 T C 0.457 175.081 174.700 -0.125 0.000 0.942 259 T CA -0.309 61.792 62.100 0.002 0.000 0.931 259 T CB 0.296 69.184 68.868 0.033 0.000 1.220 259 T HN -0.179 nan 8.240 nan 0.000 0.503 260 V N 4.528 124.343 119.914 -0.165 0.000 2.368 260 V HA 0.399 4.519 4.120 -0.001 0.000 0.266 260 V C -2.493 173.532 176.094 -0.115 0.000 1.045 260 V CA -1.982 60.050 62.300 -0.446 0.000 0.899 260 V CB 0.594 32.057 31.823 -0.600 0.000 1.006 260 V HN 0.249 nan 8.190 nan 0.000 0.470 261 P HA 0.092 nan 4.420 nan 0.000 0.266 261 P C -1.758 175.625 177.300 0.138 0.000 1.195 261 P CA -1.084 61.971 63.100 -0.075 0.000 0.768 261 P CB 0.186 31.797 31.700 -0.149 0.000 0.838 262 P HA -0.165 nan 4.420 nan 0.000 0.228 262 P C 0.874 178.200 177.300 0.043 0.000 1.151 262 P CA 1.177 64.266 63.100 -0.019 0.000 0.770 262 P CB -0.213 31.391 31.700 -0.160 0.000 0.786 263 A N 0.077 122.912 122.820 0.026 0.000 2.067 263 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 263 A C 1.270 178.847 177.584 -0.013 0.000 1.158 263 A CA 0.453 52.485 52.037 -0.007 0.000 0.661 263 A CB -1.090 17.891 19.000 -0.032 0.000 0.801 263 A HN 0.077 nan 8.150 nan 0.000 0.452 264 V N 1.391 121.327 119.914 0.036 0.000 2.493 264 V HA -0.020 4.100 4.120 -0.001 0.000 0.292 264 V C 1.661 177.763 176.094 0.012 0.000 1.016 264 V CA 0.921 63.214 62.300 -0.012 0.000 1.097 264 V CB 0.552 32.322 31.823 -0.088 0.000 0.947 264 V HN 0.557 nan 8.190 nan 0.000 0.479 265 T N 3.690 118.169 114.554 -0.125 0.000 2.788 265 T HA 0.095 4.445 4.350 -0.001 0.000 0.268 265 T C 0.746 175.341 174.700 -0.175 0.000 1.044 265 T CA 1.427 63.383 62.100 -0.240 0.000 1.139 265 T CB -0.019 68.569 68.868 -0.467 0.000 0.867 265 T HN 0.979 nan 8.240 nan 0.000 0.454 266 G N -0.550 108.151 108.800 -0.167 0.000 2.601 266 G HA2 0.505 4.464 3.960 -0.001 0.000 0.291 266 G HA3 0.505 4.464 3.960 -0.001 0.000 0.291 266 G C -2.053 172.686 174.900 -0.269 0.000 1.456 266 G CA -0.670 44.330 45.100 -0.167 0.000 0.804 266 G HN 0.067 nan 8.290 nan 0.000 0.499 267 V N 1.175 120.892 119.914 -0.329 0.000 2.409 267 V HA 0.643 4.762 4.120 -0.001 0.000 0.291 267 V C 0.144 175.916 176.094 -0.537 0.000 1.020 267 V CA -0.423 61.559 62.300 -0.530 0.000 0.848 267 V CB 1.514 32.881 31.823 -0.761 0.000 0.990 267 V HN 1.081 nan 8.190 nan 0.000 0.430 268 T N 1.894 116.167 114.554 -0.468 0.000 2.947 268 T HA 0.595 4.945 4.350 -0.001 0.000 0.337 268 T C -0.491 174.059 174.700 -0.250 0.000 1.139 268 T CA -0.393 61.504 62.100 -0.338 0.000 0.992 268 T CB -0.184 68.521 68.868 -0.271 0.000 1.043 268 T HN 0.131 nan 8.240 nan 0.000 0.498 269 F N 3.334 123.267 119.950 -0.028 0.000 2.563 269 F HA 0.376 4.903 4.527 -0.000 0.000 0.363 269 F C 0.812 176.741 175.800 0.215 0.000 1.123 269 F CA -1.183 56.867 58.000 0.083 0.000 1.307 269 F CB 0.309 39.392 39.000 0.139 0.000 1.115 269 F HN 0.559 nan 8.300 nan 0.000 0.592 270 L N 0.425 121.893 121.223 0.407 0.000 2.379 270 L HA 0.542 4.882 4.340 -0.001 0.000 0.269 270 L C 0.770 177.850 176.870 0.350 0.000 1.084 270 L CA -0.215 54.838 54.840 0.355 0.000 0.802 270 L CB 1.081 43.263 42.059 0.205 0.000 1.175 270 L HN 0.592 nan 8.230 nan 0.000 0.448 271 S N -0.558 115.260 115.700 0.196 0.000 2.517 271 S HA 0.448 4.918 4.470 -0.001 0.000 0.214 271 S C 1.191 175.785 174.600 -0.009 0.000 0.991 271 S CA 0.025 58.188 58.200 -0.061 0.000 0.906 271 S CB -0.648 62.231 63.200 -0.534 0.000 0.789 271 S HN 1.591 nan 8.310 nan 0.000 0.513 272 G N 1.836 110.668 108.800 0.053 0.000 2.629 272 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.313 272 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.313 272 G C 0.753 175.691 174.900 0.064 0.000 1.217 272 G CA 0.123 45.267 45.100 0.073 0.000 0.994 272 G HN 1.350 nan 8.290 nan 0.000 0.549 273 G N 0.282 109.157 108.800 0.126 0.000 3.337 273 G HA2 0.459 4.418 3.960 -0.001 0.000 0.246 273 G HA3 0.459 4.418 3.960 -0.001 0.000 0.246 273 G C 0.622 175.536 174.900 0.023 0.000 1.131 273 G CA 0.807 45.949 45.100 0.069 0.000 0.773 273 G HN 0.740 nan 8.290 nan 0.000 0.544 274 Q N 1.238 121.047 119.800 0.015 0.000 2.392 274 Q HA 0.325 4.664 4.340 -0.001 0.000 0.262 274 Q C 0.777 176.733 176.000 -0.073 0.000 1.003 274 Q CA -0.195 55.593 55.803 -0.024 0.000 0.888 274 Q CB 1.058 29.760 28.738 -0.061 0.000 1.260 274 Q HN 0.389 nan 8.270 nan 0.000 0.435 275 S N 1.158 116.825 115.700 -0.055 0.000 2.608 275 S HA 0.013 4.483 4.470 -0.001 0.000 0.261 275 S C 0.726 175.265 174.600 -0.101 0.000 1.314 275 S CA -0.475 57.690 58.200 -0.060 0.000 0.992 275 S CB 0.816 63.998 63.200 -0.030 0.000 0.935 275 S HN 0.679 nan 8.310 nan 0.000 0.564 276 E N 0.507 120.654 120.200 -0.088 0.000 2.038 276 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 276 E C 1.898 178.424 176.600 -0.123 0.000 1.000 276 E CA 1.581 57.913 56.400 -0.113 0.000 0.803 276 E CB -0.221 29.444 29.700 -0.058 0.000 0.750 276 E HN 0.816 nan 8.360 nan 0.000 0.448 277 E N 1.246 121.405 120.200 -0.070 0.000 2.077 277 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 277 E C 1.866 178.420 176.600 -0.077 0.000 0.989 277 E CA 1.493 57.863 56.400 -0.049 0.000 0.800 277 E CB -0.066 29.639 29.700 0.009 0.000 0.746 277 E HN 0.306 nan 8.360 nan 0.000 0.452 278 E N -0.446 119.717 120.200 -0.061 0.000 2.077 278 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 278 E C 1.912 178.449 176.600 -0.106 0.000 0.989 278 E CA 1.197 57.567 56.400 -0.049 0.000 0.800 278 E CB -0.270 29.436 29.700 0.009 0.000 0.746 278 E HN 0.300 nan 8.360 nan 0.000 0.452 279 A N 0.379 123.100 122.820 -0.165 0.000 1.933 279 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 279 A C 2.351 179.861 177.584 -0.124 0.000 1.175 279 A CA 1.778 53.678 52.037 -0.229 0.000 0.628 279 A CB -0.446 18.205 19.000 -0.583 0.000 0.814 279 A HN 0.294 nan 8.150 nan 0.000 0.444 280 S N -0.296 115.284 115.700 -0.200 0.000 2.371 280 S HA -0.023 4.447 4.470 -0.001 0.000 0.224 280 S C 1.805 176.217 174.600 -0.313 0.000 1.029 280 S CA 1.202 59.197 58.200 -0.341 0.000 0.978 280 S CB -0.419 62.371 63.200 -0.683 0.000 0.833 280 S HN 0.545 nan 8.310 nan 0.000 0.466 281 I N 2.291 122.731 120.570 -0.216 0.000 2.179 281 I HA -0.210 3.960 4.170 -0.001 0.000 0.242 281 I C 2.137 178.137 176.117 -0.195 0.000 1.088 281 I CA 0.935 62.133 61.300 -0.171 0.000 1.357 281 I CB -0.444 37.323 38.000 -0.388 0.000 1.051 281 I HN 0.245 nan 8.210 nan 0.000 0.409 282 N N 0.754 119.351 118.700 -0.172 0.000 2.120 282 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 282 N C 1.833 177.292 175.510 -0.085 0.000 1.024 282 N CA 1.148 54.149 53.050 -0.081 0.000 0.852 282 N CB -0.410 38.053 38.487 -0.041 0.000 1.003 282 N HN 0.210 nan 8.380 nan 0.000 0.424 283 L N 1.696 122.882 121.223 -0.063 0.000 2.083 283 L HA -0.082 4.257 4.340 -0.001 0.000 0.209 283 L C 1.811 178.682 176.870 0.001 0.000 1.083 283 L CA 1.632 56.456 54.840 -0.027 0.000 0.752 283 L CB -1.049 41.057 42.059 0.078 0.000 0.899 283 L HN 0.089 nan 8.230 nan 0.000 0.433 284 N N -0.291 118.408 118.700 -0.001 0.000 2.120 284 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 284 N C 1.828 177.365 175.510 0.046 0.000 1.024 284 N CA 1.598 54.682 53.050 0.057 0.000 0.852 284 N CB -0.242 38.333 38.487 0.147 0.000 1.003 284 N HN 0.461 nan 8.380 nan 0.000 0.424 285 A N 0.401 123.234 122.820 0.021 0.000 1.933 285 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 285 A C 2.304 179.897 177.584 0.014 0.000 1.175 285 A CA 1.079 53.133 52.037 0.028 0.000 0.628 285 A CB -0.780 18.248 19.000 0.048 0.000 0.814 285 A HN 0.413 nan 8.150 nan 0.000 0.444 286 I N 0.061 120.624 120.570 -0.013 0.000 2.226 286 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 286 I C 2.072 178.218 176.117 0.049 0.000 1.100 286 I CA 1.208 62.501 61.300 -0.013 0.000 1.374 286 I CB -0.317 37.624 38.000 -0.098 0.000 1.057 286 I HN 0.365 nan 8.210 nan 0.000 0.413 287 N N 0.653 119.390 118.700 0.062 0.000 2.396 287 N HA -0.104 4.636 4.740 -0.001 0.000 0.180 287 N C 1.385 176.928 175.510 0.054 0.000 1.028 287 N CA 0.893 53.989 53.050 0.078 0.000 0.893 287 N CB 0.091 38.629 38.487 0.085 0.000 0.967 287 N HN 0.439 nan 8.380 nan 0.000 0.440 288 K N 0.126 120.551 120.400 0.042 0.000 2.393 288 K HA 0.095 4.415 4.320 -0.001 0.000 0.193 288 K C 0.499 177.110 176.600 0.018 0.000 1.026 288 K CA -0.241 56.064 56.287 0.030 0.000 1.064 288 K CB 0.352 32.871 32.500 0.032 0.000 0.833 288 K HN 0.030 nan 8.250 nan 0.000 0.521 289 C N 4.472 123.781 119.300 0.015 0.000 2.523 289 C HA 0.041 4.501 4.460 -0.001 0.000 0.406 289 C C -1.529 173.456 174.990 -0.008 0.000 1.449 289 C CA -1.461 57.553 59.018 -0.005 0.000 1.588 289 C CB -0.040 27.694 27.740 -0.011 0.000 2.514 289 C HN 0.305 nan 8.230 nan 0.000 0.606 290 P HA 0.177 nan 4.420 nan 0.000 0.238 290 P C -0.684 176.597 177.300 -0.031 0.000 1.714 290 P CA 0.735 63.822 63.100 -0.021 0.000 0.908 290 P CB -0.423 31.265 31.700 -0.020 0.000 1.893 291 L N -0.113 121.092 121.223 -0.029 0.000 2.393 291 L HA 0.446 4.785 4.340 -0.001 0.000 0.260 291 L C 0.234 177.078 176.870 -0.045 0.000 1.002 291 L CA -1.450 53.369 54.840 -0.036 0.000 0.818 291 L CB 2.721 44.762 42.059 -0.031 0.000 1.369 291 L HN -0.053 nan 8.230 nan 0.000 0.412 292 L N 2.127 123.307 121.223 -0.071 0.000 2.410 292 L HA 0.199 4.539 4.340 -0.001 0.000 0.273 292 L C -0.606 176.144 176.870 -0.200 0.000 1.144 292 L CA 0.092 54.859 54.840 -0.121 0.000 0.863 292 L CB 0.257 42.237 42.059 -0.131 0.000 1.140 292 L HN 0.549 nan 8.230 nan 0.000 0.463 293 K N 6.728 126.984 120.400 -0.241 0.000 2.572 293 K HA 0.313 4.633 4.320 -0.001 0.000 0.244 293 K C -1.882 174.371 176.600 -0.578 0.000 0.965 293 K CA -1.272 54.768 56.287 -0.412 0.000 0.943 293 K CB 1.281 33.772 32.500 -0.014 0.000 1.154 293 K HN 0.415 nan 8.250 nan 0.000 0.447 294 P HA -0.059 nan 4.420 nan 0.000 0.247 294 P C -0.943 175.963 177.300 -0.658 0.000 1.225 294 P CA 0.246 62.850 63.100 -0.826 0.000 0.768 294 P CB 0.148 31.345 31.700 -0.837 0.000 1.020 295 W N -0.799 120.463 121.300 -0.063 0.000 3.033 295 W HA 0.665 5.325 4.660 -0.001 0.000 0.336 295 W C -0.655 175.818 176.519 -0.078 0.000 1.173 295 W CA -1.717 55.574 57.345 -0.090 0.000 1.185 295 W CB 0.978 30.365 29.460 -0.122 0.000 1.425 295 W HN -0.224 nan 8.180 nan 0.000 0.536 296 A N 2.301 125.224 122.820 0.173 0.000 2.511 296 A HA 0.496 4.816 4.320 -0.001 0.000 0.242 296 A C -0.595 177.041 177.584 0.087 0.000 1.069 296 A CA 0.031 52.117 52.037 0.081 0.000 0.763 296 A CB 0.236 19.225 19.000 -0.018 0.000 1.001 296 A HN 0.638 nan 8.150 nan 0.000 0.498 297 L N 3.212 124.507 121.223 0.119 0.000 2.337 297 L HA 0.419 4.759 4.340 -0.001 0.000 0.269 297 L C 0.490 177.456 176.870 0.160 0.000 1.018 297 L CA -0.149 54.793 54.840 0.170 0.000 0.876 297 L CB 1.252 43.513 42.059 0.336 0.000 1.236 297 L HN 0.915 nan 8.230 nan 0.000 0.436 298 T N 1.609 116.189 114.554 0.043 0.000 2.633 298 T HA 0.675 5.025 4.350 -0.001 0.000 0.262 298 T C -0.994 173.714 174.700 0.012 0.000 0.920 298 T CA -0.370 61.736 62.100 0.011 0.000 1.062 298 T CB 1.116 69.854 68.868 -0.217 0.000 1.390 298 T HN 0.205 nan 8.240 nan 0.000 0.549 299 F N -0.017 119.779 119.950 -0.257 0.000 2.556 299 F HA 0.838 5.365 4.527 -0.000 0.000 0.327 299 F C 0.035 175.591 175.800 -0.406 0.000 1.059 299 F CA -1.146 56.511 58.000 -0.571 0.000 0.953 299 F CB 1.714 39.947 39.000 -1.279 0.000 1.227 299 F HN 0.364 nan 8.300 nan 0.000 0.478 300 S N 1.922 117.514 115.700 -0.180 0.000 2.440 300 S HA 0.411 4.880 4.470 -0.001 0.000 0.142 300 S C -1.822 172.953 174.600 0.291 0.000 1.578 300 S CA -0.399 57.808 58.200 0.012 0.000 1.260 300 S CB -0.644 62.561 63.200 0.008 0.000 1.407 300 S HN 0.509 nan 8.310 nan 0.000 0.392 301 Y N 0.804 121.291 120.300 0.311 0.000 2.334 301 Y HA 0.682 5.231 4.550 -0.001 0.000 0.328 301 Y C 1.232 177.226 175.900 0.156 0.000 1.130 301 Y CA -0.667 57.559 58.100 0.209 0.000 1.163 301 Y CB 1.285 39.845 38.460 0.166 0.000 1.207 301 Y HN 0.461 nan 8.280 nan 0.000 0.471 302 G N 1.949 110.912 108.800 0.271 0.000 2.534 302 G HA2 0.039 3.999 3.960 -0.001 0.000 0.220 302 G HA3 0.039 3.999 3.960 -0.001 0.000 0.220 302 G C 1.259 176.236 174.900 0.128 0.000 1.699 302 G CA -0.280 44.919 45.100 0.165 0.000 0.769 302 G HN 0.531 nan 8.290 nan 0.000 0.632 303 R N 0.819 121.366 120.500 0.080 0.000 2.127 303 R HA 0.009 4.349 4.340 -0.001 0.000 0.238 303 R C 2.679 178.991 176.300 0.020 0.000 1.134 303 R CA 1.159 57.288 56.100 0.049 0.000 0.975 303 R CB -0.344 29.967 30.300 0.018 0.000 0.865 303 R HN 0.330 nan 8.270 nan 0.000 0.447 304 A N 0.432 123.228 122.820 -0.041 0.000 2.172 304 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 304 A C 1.839 179.425 177.584 0.002 0.000 1.154 304 A CA 0.990 52.942 52.037 -0.140 0.000 0.701 304 A CB -0.096 18.561 19.000 -0.571 0.000 0.789 304 A HN 0.227 nan 8.150 nan 0.000 0.465 305 L N -2.587 118.708 121.223 0.120 0.000 2.717 305 L HA 0.088 4.427 4.340 -0.001 0.000 0.239 305 L C 2.144 179.151 176.870 0.228 0.000 1.086 305 L CA 0.348 55.303 54.840 0.193 0.000 0.897 305 L CB 0.154 42.394 42.059 0.302 0.000 1.214 305 L HN 0.362 nan 8.230 nan 0.000 0.508 306 Q N -0.520 119.376 119.800 0.161 0.000 2.350 306 Q HA 0.205 4.545 4.340 -0.001 0.000 0.225 306 Q C 2.183 178.278 176.000 0.159 0.000 0.878 306 Q CA 0.554 56.456 55.803 0.165 0.000 0.935 306 Q CB 0.491 29.335 28.738 0.178 0.000 1.099 306 Q HN 0.390 nan 8.270 nan 0.000 0.527 307 A N 1.397 124.281 122.820 0.106 0.000 1.863 307 A HA -0.308 4.011 4.320 -0.001 0.000 0.218 307 A C 2.235 179.874 177.584 0.090 0.000 1.233 307 A CA 2.409 54.492 52.037 0.077 0.000 0.655 307 A CB -1.001 18.021 19.000 0.037 0.000 0.839 307 A HN 0.289 nan 8.150 nan 0.000 0.454 308 S N -0.515 115.237 115.700 0.087 0.000 2.382 308 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 308 S C 2.259 176.938 174.600 0.131 0.000 1.027 308 S CA 1.205 59.459 58.200 0.091 0.000 0.991 308 S CB -0.519 62.725 63.200 0.074 0.000 0.823 308 S HN 0.855 nan 8.310 nan 0.000 0.469 309 A N 1.397 124.317 122.820 0.167 0.000 1.877 309 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 309 A C 2.114 179.867 177.584 0.281 0.000 1.186 309 A CA 1.368 53.531 52.037 0.209 0.000 0.620 309 A CB -0.753 18.369 19.000 0.202 0.000 0.822 309 A HN 0.422 nan 8.150 nan 0.000 0.443 310 L N -0.081 121.308 121.223 0.276 0.000 2.012 310 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 310 L C 2.331 179.329 176.870 0.213 0.000 1.073 310 L CA 2.680 57.679 54.840 0.264 0.000 0.748 310 L CB -0.482 41.643 42.059 0.111 0.000 0.891 310 L HN 0.456 nan 8.230 nan 0.000 0.431 311 K N -0.950 119.531 120.400 0.135 0.000 2.057 311 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 311 K C 2.022 178.684 176.600 0.104 0.000 1.050 311 K CA 1.212 57.548 56.287 0.081 0.000 0.935 311 K CB -0.248 32.285 32.500 0.054 0.000 0.715 311 K HN 0.445 nan 8.250 nan 0.000 0.439 312 A N 0.784 123.692 122.820 0.147 0.000 1.908 312 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 312 A C 1.890 179.608 177.584 0.223 0.000 1.181 312 A CA 1.574 53.704 52.037 0.155 0.000 0.627 312 A CB -1.083 18.012 19.000 0.157 0.000 0.818 312 A HN 0.719 nan 8.150 nan 0.000 0.445 313 W N 0.161 121.509 121.300 0.080 0.000 2.333 313 W HA 0.035 4.695 4.660 -0.001 0.000 0.316 313 W C 1.725 178.285 176.519 0.068 0.000 1.215 313 W CA 2.289 59.698 57.345 0.106 0.000 1.278 313 W CB -0.818 28.732 29.460 0.151 0.000 1.154 313 W HN 0.789 nan 8.180 nan 0.000 0.486 314 G N -0.487 108.238 108.800 -0.125 0.000 2.186 314 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.266 314 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.266 314 G C 1.355 175.813 174.900 -0.736 0.000 0.982 314 G CA 1.354 46.249 45.100 -0.341 0.000 0.670 314 G HN 1.633 nan 8.290 nan 0.000 0.533 315 G N -1.468 106.310 108.800 -1.704 0.000 2.143 315 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.249 315 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.249 315 G C 0.128 174.548 174.900 -0.799 0.000 0.981 315 G CA 1.040 45.070 45.100 -1.783 0.000 0.665 315 G HN 1.077 nan 8.290 nan 0.000 0.528 316 K N 0.120 120.205 120.400 -0.525 0.000 2.265 316 K HA 0.418 4.738 4.320 -0.001 0.000 0.267 316 K C 1.115 177.815 176.600 0.168 0.000 0.994 316 K CA -0.530 55.687 56.287 -0.117 0.000 0.860 316 K CB 1.884 34.338 32.500 -0.076 0.000 1.099 316 K HN 0.112 nan 8.250 nan 0.000 0.448 317 K N 2.187 122.658 120.400 0.118 0.000 2.152 317 K HA -0.216 4.104 4.320 -0.001 0.000 0.206 317 K C 0.533 177.284 176.600 0.252 0.000 1.048 317 K CA 1.791 58.202 56.287 0.207 0.000 0.933 317 K CB 0.292 32.796 32.500 0.006 0.000 0.721 317 K HN 0.472 nan 8.250 nan 0.000 0.447 318 E N 0.390 120.682 120.200 0.154 0.000 2.338 318 E HA -0.103 4.247 4.350 -0.001 0.000 0.197 318 E C 0.748 177.443 176.600 0.159 0.000 1.007 318 E CA 0.743 57.222 56.400 0.131 0.000 0.849 318 E CB -0.006 29.740 29.700 0.077 0.000 0.774 318 E HN 0.311 nan 8.360 nan 0.000 0.506 319 N N 0.281 119.115 118.700 0.223 0.000 2.268 319 N HA 0.047 4.786 4.740 -0.001 0.000 0.204 319 N C 1.166 176.846 175.510 0.285 0.000 1.124 319 N CA -0.055 53.135 53.050 0.233 0.000 0.838 319 N CB 0.363 38.989 38.487 0.232 0.000 0.994 319 N HN 0.125 nan 8.380 nan 0.000 0.489 320 L N 1.643 123.045 121.223 0.300 0.000 1.978 320 L HA -0.232 4.107 4.340 -0.001 0.000 0.218 320 L C 1.993 178.934 176.870 0.118 0.000 1.075 320 L CA 1.971 56.939 54.840 0.213 0.000 0.767 320 L CB -0.301 41.877 42.059 0.198 0.000 0.890 320 L HN -0.093 nan 8.230 nan 0.000 0.434 321 K N -0.155 120.309 120.400 0.107 0.000 2.032 321 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 321 K C 2.138 178.789 176.600 0.085 0.000 1.048 321 K CA 1.648 57.981 56.287 0.078 0.000 0.927 321 K CB -1.062 31.480 32.500 0.070 0.000 0.712 321 K HN 0.541 nan 8.250 nan 0.000 0.441 322 A N 1.368 124.250 122.820 0.103 0.000 1.908 322 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 322 A C 2.423 180.078 177.584 0.118 0.000 1.181 322 A CA 2.316 54.413 52.037 0.101 0.000 0.627 322 A CB -0.619 18.444 19.000 0.106 0.000 0.818 322 A HN 0.340 nan 8.150 nan 0.000 0.445 323 A N -0.836 122.075 122.820 0.151 0.000 1.898 323 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 323 A C 2.115 179.772 177.584 0.122 0.000 1.181 323 A CA 1.548 53.685 52.037 0.166 0.000 0.620 323 A CB -0.557 18.576 19.000 0.221 0.000 0.819 323 A HN 0.645 nan 8.150 nan 0.000 0.442 324 Q N -1.118 118.732 119.800 0.083 0.000 2.167 324 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 324 Q C 1.997 178.065 176.000 0.113 0.000 0.970 324 Q CA 1.423 57.282 55.803 0.093 0.000 0.855 324 Q CB -0.105 28.659 28.738 0.043 0.000 0.911 324 Q HN 0.691 nan 8.270 nan 0.000 0.438 325 E N 0.949 121.198 120.200 0.081 0.000 2.106 325 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 325 E C 1.682 178.314 176.600 0.054 0.000 0.984 325 E CA 1.008 57.441 56.400 0.054 0.000 0.806 325 E CB 0.158 29.887 29.700 0.049 0.000 0.750 325 E HN 0.210 nan 8.360 nan 0.000 0.458 326 E N -0.546 119.706 120.200 0.087 0.000 2.072 326 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 326 E C 1.946 178.606 176.600 0.100 0.000 0.985 326 E CA 0.971 57.423 56.400 0.087 0.000 0.801 326 E CB -0.592 29.174 29.700 0.111 0.000 0.750 326 E HN 0.422 nan 8.360 nan 0.000 0.452 327 Y N 1.720 122.024 120.300 0.007 0.000 2.163 327 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 327 Y C 2.230 178.119 175.900 -0.017 0.000 1.136 327 Y CA 1.023 59.116 58.100 -0.011 0.000 1.147 327 Y CB -0.506 37.931 38.460 -0.038 0.000 0.987 327 Y HN -0.205 nan 8.280 nan 0.000 0.509 328 V N 1.168 120.931 119.914 -0.252 0.000 2.392 328 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 328 V C 2.342 178.302 176.094 -0.223 0.000 1.059 328 V CA 2.362 64.469 62.300 -0.321 0.000 1.051 328 V CB -0.651 31.097 31.823 -0.126 0.000 0.658 328 V HN 0.355 nan 8.190 nan 0.000 0.455 329 K N -0.408 119.922 120.400 -0.116 0.000 2.097 329 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 329 K C 2.391 178.932 176.600 -0.097 0.000 1.049 329 K CA 1.047 57.291 56.287 -0.071 0.000 0.933 329 K CB -0.178 32.310 32.500 -0.019 0.000 0.717 329 K HN 0.284 nan 8.250 nan 0.000 0.442 330 R N 0.272 120.695 120.500 -0.127 0.000 2.119 330 R HA 0.046 4.386 4.340 -0.001 0.000 0.222 330 R C 2.139 178.287 176.300 -0.252 0.000 1.088 330 R CA 1.068 57.078 56.100 -0.150 0.000 0.984 330 R CB -0.837 29.416 30.300 -0.079 0.000 0.884 330 R HN 0.197 nan 8.270 nan 0.000 0.447 331 A N 1.209 123.831 122.820 -0.331 0.000 1.902 331 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 331 A C 2.326 179.784 177.584 -0.209 0.000 1.181 331 A CA 1.047 52.888 52.037 -0.327 0.000 0.623 331 A CB -0.542 18.178 19.000 -0.467 0.000 0.818 331 A HN 0.180 nan 8.150 nan 0.000 0.443 332 L N -0.830 120.295 121.223 -0.163 0.000 2.056 332 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 332 L C 3.114 179.954 176.870 -0.050 0.000 1.078 332 L CA 1.018 55.812 54.840 -0.077 0.000 0.749 332 L CB -0.574 41.456 42.059 -0.049 0.000 0.901 332 L HN 0.441 nan 8.230 nan 0.000 0.433 333 A N 0.293 123.065 122.820 -0.079 0.000 1.877 333 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 333 A C 2.059 179.477 177.584 -0.277 0.000 1.186 333 A CA 1.883 53.873 52.037 -0.078 0.000 0.620 333 A CB -0.579 18.335 19.000 -0.143 0.000 0.822 333 A HN 0.443 nan 8.150 nan 0.000 0.443 334 N N -0.199 118.265 118.700 -0.393 0.000 2.309 334 N HA -0.098 4.641 4.740 -0.001 0.000 0.182 334 N C 1.948 177.342 175.510 -0.193 0.000 1.018 334 N CA 1.284 54.018 53.050 -0.527 0.000 0.876 334 N CB -0.256 37.490 38.487 -1.234 0.000 0.972 334 N HN 0.496 nan 8.380 nan 0.000 0.434 335 S N 0.868 116.536 115.700 -0.054 0.000 2.383 335 S HA 0.055 4.525 4.470 -0.001 0.000 0.227 335 S C 1.992 176.647 174.600 0.092 0.000 1.026 335 S CA 0.522 58.799 58.200 0.128 0.000 0.981 335 S CB -0.051 63.199 63.200 0.083 0.000 0.818 335 S HN 0.204 nan 8.310 nan 0.000 0.472 336 L N 0.871 122.134 121.223 0.067 0.000 2.109 336 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 336 L C 2.960 179.903 176.870 0.122 0.000 1.086 336 L CA 1.087 55.993 54.840 0.111 0.000 0.760 336 L CB -0.702 41.466 42.059 0.182 0.000 0.910 336 L HN 0.401 nan 8.230 nan 0.000 0.437 337 A N 0.094 122.954 122.820 0.067 0.000 1.933 337 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 337 A C 2.275 179.909 177.584 0.084 0.000 1.175 337 A CA 1.600 53.665 52.037 0.046 0.000 0.628 337 A CB -1.090 17.823 19.000 -0.146 0.000 0.814 337 A HN 0.711 nan 8.150 nan 0.000 0.444 338 C N -1.784 117.587 119.300 0.119 0.000 2.546 338 C HA 0.308 4.768 4.460 -0.001 0.000 0.275 338 C C 1.539 176.588 174.990 0.099 0.000 1.393 338 C CA 0.361 59.463 59.018 0.139 0.000 1.703 338 C CB -1.660 26.190 27.740 0.182 0.000 1.710 338 C HN 0.612 nan 8.230 nan 0.000 0.581 339 Q N -0.113 119.740 119.800 0.089 0.000 2.164 339 Q HA 0.268 4.607 4.340 -0.001 0.000 0.226 339 Q C 1.546 177.586 176.000 0.067 0.000 0.813 339 Q CA 0.496 56.340 55.803 0.069 0.000 0.978 339 Q CB 0.919 29.694 28.738 0.061 0.000 1.149 339 Q HN 0.725 nan 8.270 nan 0.000 0.489 340 G N 2.083 110.932 108.800 0.081 0.000 2.153 340 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.252 340 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.252 340 G C 0.492 175.436 174.900 0.074 0.000 0.994 340 G CA 0.671 45.817 45.100 0.076 0.000 0.698 340 G HN 0.267 nan 8.290 nan 0.000 0.521 341 K N -0.874 119.579 120.400 0.088 0.000 2.399 341 K HA 0.241 4.560 4.320 -0.001 0.000 0.204 341 K C 0.403 177.059 176.600 0.093 0.000 1.023 341 K CA -0.630 55.699 56.287 0.069 0.000 1.127 341 K CB 0.634 33.166 32.500 0.054 0.000 0.856 341 K HN 0.411 nan 8.250 nan 0.000 0.514 342 Y N 2.594 122.890 120.300 -0.006 0.000 2.359 342 Y HA 0.085 4.635 4.550 -0.000 0.000 0.330 342 Y C 0.082 175.969 175.900 -0.021 0.000 1.143 342 Y CA -0.096 57.993 58.100 -0.018 0.000 1.318 342 Y CB 0.717 39.162 38.460 -0.026 0.000 1.234 342 Y HN 0.032 nan 8.280 nan 0.000 0.522 343 T N 3.813 117.885 114.554 -0.804 0.000 2.933 343 T HA 0.361 4.710 4.350 -0.001 0.000 0.305 343 T C -2.413 171.776 174.700 -0.853 0.000 1.092 343 T CA -1.991 59.719 62.100 -0.650 0.000 1.008 343 T CB 1.994 70.689 68.868 -0.287 0.000 1.102 343 T HN 0.307 nan 8.240 nan 0.000 0.469 344 P HA -0.178 nan 4.420 nan 0.000 0.216 344 P C 1.945 179.119 177.300 -0.209 0.000 1.150 344 P CA 1.700 64.601 63.100 -0.333 0.000 0.843 344 P CB -0.007 31.597 31.700 -0.160 0.000 0.787 345 S N -2.184 113.405 115.700 -0.184 0.000 2.383 345 S HA 0.049 4.518 4.470 -0.001 0.000 0.229 345 S C 1.433 175.977 174.600 -0.093 0.000 1.030 345 S CA 1.385 59.519 58.200 -0.110 0.000 1.002 345 S CB -1.021 62.125 63.200 -0.091 0.000 0.829 345 S HN 0.353 nan 8.310 nan 0.000 0.467 346 G N 0.490 109.212 108.800 -0.129 0.000 2.272 346 G HA2 0.011 3.971 3.960 -0.001 0.000 0.068 346 G HA3 0.011 3.971 3.960 -0.001 0.000 0.068 346 G C -0.206 174.664 174.900 -0.051 0.000 1.073 346 G CA 0.145 45.207 45.100 -0.064 0.000 1.154 346 G HN 0.143 nan 8.290 nan 0.000 0.429 347 Q N 0.872 120.658 119.800 -0.024 0.000 2.389 347 Q HA 0.459 4.798 4.340 -0.001 0.000 0.204 347 Q C 1.596 177.582 176.000 -0.023 0.000 0.944 347 Q CA 1.016 56.813 55.803 -0.009 0.000 0.908 347 Q CB -0.094 28.644 28.738 -0.001 0.000 1.002 347 Q HN 0.902 nan 8.270 nan 0.000 0.493 360 N N 2.957 121.659 118.700 0.004 0.000 2.364 360 N HA -0.078 4.661 4.740 -0.001 0.000 0.183 360 N C 1.196 176.728 175.510 0.036 0.000 1.022 360 N CA 1.689 54.737 53.050 -0.003 0.000 0.883 360 N CB -0.124 38.234 38.487 -0.216 0.000 0.965 360 N HN 0.727 nan 8.380 nan 0.000 0.438 361 H N -1.020 118.150 119.070 0.167 0.000 2.555 361 H HA 0.225 4.781 4.556 -0.001 0.000 0.269 361 H C 1.184 176.569 175.328 0.095 0.000 0.988 361 H CA 0.842 56.960 56.048 0.118 0.000 1.178 361 H CB -0.061 29.745 29.762 0.073 0.000 1.373 361 H HN 0.344 nan 8.280 nan 0.000 0.588 362 A N -0.026 122.888 122.820 0.157 0.000 2.251 362 A HA 0.137 4.456 4.320 -0.001 0.000 0.209 362 A C 0.027 177.468 177.584 -0.237 0.000 1.187 362 A CA -0.019 51.990 52.037 -0.048 0.000 0.823 362 A CB -0.180 18.735 19.000 -0.141 0.000 0.846 362 A HN 0.142 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.340 120.300 0.067 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 363 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758