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 3dfp_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA 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 KYTPSXXXXX 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 0.000 177.099 177.300 -0.335 0.000 1.155 1 P CA 0.000 63.012 63.100 -0.147 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 2 H N -0.368 118.692 119.070 -0.016 0.000 2.524 2 H HA 0.479 5.036 4.556 0.002 0.000 0.353 2 H C -0.305 174.907 175.328 -0.194 0.000 1.136 2 H CA -0.449 55.537 56.048 -0.103 0.000 1.193 2 H CB 2.629 32.328 29.762 -0.106 0.000 1.558 2 H HN 0.408 nan 8.280 nan 0.000 0.515 3 S N 1.663 117.264 115.700 -0.165 0.000 2.562 3 S HA 0.174 4.645 4.470 0.002 0.000 0.275 3 S C -0.416 173.900 174.600 -0.473 0.000 1.281 3 S CA -0.386 57.676 58.200 -0.231 0.000 1.045 3 S CB 0.159 63.275 63.200 -0.141 0.000 0.962 3 S HN 0.598 nan 8.310 nan 0.000 0.503 4 H N 3.366 122.374 119.070 -0.103 0.000 2.562 4 H HA 0.260 4.817 4.556 0.002 0.000 0.230 4 H C -2.481 172.775 175.328 -0.121 0.000 1.415 4 H CA -1.302 54.690 56.048 -0.093 0.000 1.454 4 H CB 0.023 29.731 29.762 -0.090 0.000 1.716 4 H HN 0.529 nan 8.280 nan 0.000 0.538 5 P HA -0.114 nan 4.420 nan 0.000 0.255 5 P C 0.879 178.158 177.300 -0.034 0.000 1.123 5 P CA 0.417 63.489 63.100 -0.046 0.000 0.766 5 P CB 0.581 32.255 31.700 -0.042 0.000 0.705 6 A N 3.939 126.733 122.820 -0.043 0.000 2.016 6 A HA 0.095 4.416 4.320 0.002 0.000 0.217 6 A C 0.731 178.300 177.584 -0.026 0.000 1.162 6 A CA 0.995 53.023 52.037 -0.015 0.000 0.662 6 A CB -0.105 18.911 19.000 0.026 0.000 0.812 6 A HN 0.502 nan 8.150 nan 0.000 0.450 7 L N -0.817 120.370 121.223 -0.060 0.000 2.350 7 L HA 0.430 4.771 4.340 0.002 0.000 0.260 7 L C 0.174 176.982 176.870 -0.104 0.000 1.015 7 L CA -0.834 53.952 54.840 -0.090 0.000 0.821 7 L CB 2.415 44.383 42.059 -0.153 0.000 1.370 7 L HN 0.209 nan 8.230 nan 0.000 0.416 8 T N -2.945 111.554 114.554 -0.092 0.000 2.912 8 T HA 0.381 4.733 4.350 0.002 0.000 0.280 8 T C -2.184 172.451 174.700 -0.108 0.000 0.989 8 T CA -1.851 60.200 62.100 -0.081 0.000 0.995 8 T CB 1.620 70.457 68.868 -0.052 0.000 1.077 8 T HN 0.285 nan 8.240 nan 0.000 0.531 9 P HA -0.039 nan 4.420 nan 0.000 0.218 9 P C 1.142 178.400 177.300 -0.069 0.000 1.148 9 P CA 0.925 63.975 63.100 -0.084 0.000 0.822 9 P CB 0.083 31.752 31.700 -0.053 0.000 0.784 10 E N -0.582 119.588 120.200 -0.051 0.000 2.072 10 E HA -0.149 4.202 4.350 0.002 0.000 0.190 10 E C 2.136 178.718 176.600 -0.032 0.000 0.982 10 E CA 1.143 57.524 56.400 -0.032 0.000 0.803 10 E CB -0.853 28.834 29.700 -0.022 0.000 0.755 10 E HN 0.354 nan 8.360 nan 0.000 0.453 11 Q N 0.396 120.167 119.800 -0.048 0.000 2.124 11 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 11 Q C 1.996 177.963 176.000 -0.054 0.000 0.977 11 Q CA 1.234 57.012 55.803 -0.041 0.000 0.850 11 Q CB -0.077 28.630 28.738 -0.051 0.000 0.901 11 Q HN 0.179 nan 8.270 nan 0.000 0.429 12 K N 0.818 121.128 120.400 -0.149 0.000 2.026 12 K HA -0.168 4.154 4.320 0.002 0.000 0.208 12 K C 2.094 178.722 176.600 0.046 0.000 1.048 12 K CA 1.148 57.287 56.287 -0.247 0.000 0.929 12 K CB -0.124 32.041 32.500 -0.559 0.000 0.713 12 K HN 0.036 nan 8.250 nan 0.000 0.439 13 K N 1.679 122.090 120.400 0.019 0.000 2.103 13 K HA -0.244 4.077 4.320 0.002 0.000 0.207 13 K C 2.088 178.731 176.600 0.072 0.000 1.048 13 K CA 1.745 58.066 56.287 0.057 0.000 0.930 13 K CB 0.029 32.540 32.500 0.019 0.000 0.716 13 K HN 0.169 nan 8.250 nan 0.000 0.444 14 E N 0.623 120.856 120.200 0.055 0.000 2.051 14 E HA -0.197 4.154 4.350 0.002 0.000 0.192 14 E C 2.099 178.753 176.600 0.090 0.000 0.991 14 E CA 1.152 57.587 56.400 0.059 0.000 0.799 14 E CB -0.083 29.643 29.700 0.042 0.000 0.748 14 E HN 0.352 nan 8.360 nan 0.000 0.449 15 L N 0.399 121.696 121.223 0.123 0.000 2.056 15 L HA -0.149 4.192 4.340 0.002 0.000 0.207 15 L C 2.840 179.809 176.870 0.164 0.000 1.078 15 L CA 1.240 56.171 54.840 0.152 0.000 0.749 15 L CB -0.493 41.696 42.059 0.217 0.000 0.901 15 L HN 0.182 nan 8.230 nan 0.000 0.433 16 S N -0.364 115.479 115.700 0.238 0.000 2.368 16 S HA -0.207 4.264 4.470 0.002 0.000 0.225 16 S C 1.669 176.430 174.600 0.269 0.000 1.030 16 S CA 1.585 59.933 58.200 0.246 0.000 0.999 16 S CB -0.231 63.133 63.200 0.273 0.000 0.844 16 S HN 0.387 nan 8.310 nan 0.000 0.459 17 D N 1.235 121.726 120.400 0.151 0.000 2.123 17 D HA -0.067 4.574 4.640 0.002 0.000 0.196 17 D C 1.902 178.262 176.300 0.099 0.000 0.992 17 D CA 1.203 55.264 54.000 0.101 0.000 0.833 17 D CB -0.433 40.397 40.800 0.050 0.000 0.954 17 D HN 0.461 nan 8.370 nan 0.000 0.455 18 I N 1.187 121.804 120.570 0.078 0.000 2.142 18 I HA -0.281 3.890 4.170 0.002 0.000 0.240 18 I C 2.528 178.640 176.117 -0.008 0.000 1.078 18 I CA 1.173 62.499 61.300 0.044 0.000 1.343 18 I CB -0.282 37.753 38.000 0.059 0.000 1.046 18 I HN -0.072 nan 8.210 nan 0.000 0.405 19 A N 0.167 122.976 122.820 -0.019 0.000 1.908 19 A HA -0.287 4.034 4.320 0.002 0.000 0.218 19 A C 2.062 179.539 177.584 -0.179 0.000 1.181 19 A CA 2.056 54.011 52.037 -0.136 0.000 0.627 19 A CB -1.108 17.795 19.000 -0.161 0.000 0.818 19 A HN 0.466 nan 8.150 nan 0.000 0.445 20 H N -0.835 118.190 119.070 -0.075 0.000 2.389 20 H HA 0.010 4.567 4.556 0.002 0.000 0.299 20 H C 2.331 177.612 175.328 -0.077 0.000 1.081 20 H CA 1.613 57.620 56.048 -0.069 0.000 1.345 20 H CB -0.042 29.695 29.762 -0.042 0.000 1.393 20 H HN 0.412 nan 8.280 nan 0.000 0.520 21 R N 0.091 120.617 120.500 0.043 0.000 2.096 21 R HA -0.098 4.243 4.340 0.002 0.000 0.235 21 R C 2.116 178.372 176.300 -0.072 0.000 1.127 21 R CA 1.424 57.520 56.100 -0.007 0.000 0.968 21 R CB -0.257 30.043 30.300 0.001 0.000 0.861 21 R HN 0.360 nan 8.270 nan 0.000 0.440 22 I N 0.646 121.132 120.570 -0.140 0.000 2.252 22 I HA -0.174 3.997 4.170 0.002 0.000 0.245 22 I C 1.737 177.710 176.117 -0.240 0.000 1.102 22 I CA 1.086 62.245 61.300 -0.234 0.000 1.385 22 I CB -0.002 37.753 38.000 -0.408 0.000 1.064 22 I HN 0.035 nan 8.210 nan 0.000 0.414 23 V N -1.386 118.400 119.914 -0.213 0.000 3.099 23 V HA 0.531 4.652 4.120 0.002 0.000 0.356 23 V C 0.831 176.853 176.094 -0.120 0.000 1.364 23 V CA -0.798 61.382 62.300 -0.201 0.000 1.229 23 V CB -1.037 30.657 31.823 -0.216 0.000 1.227 23 V HN 0.153 nan 8.190 nan 0.000 0.493 24 A N 1.524 124.294 122.820 -0.083 0.000 2.520 24 A HA 0.472 4.793 4.320 0.002 0.000 0.235 24 A C -1.915 175.648 177.584 -0.034 0.000 1.065 24 A CA -0.766 51.251 52.037 -0.034 0.000 0.764 24 A CB -0.673 18.314 19.000 -0.021 0.000 1.002 24 A HN 0.508 nan 8.150 nan 0.000 0.502 25 P HA 0.096 nan 4.420 nan 0.000 0.257 25 P C 1.067 178.369 177.300 0.004 0.000 1.153 25 P CA 2.267 65.367 63.100 0.001 0.000 0.762 25 P CB 0.173 31.878 31.700 0.008 0.000 0.743 26 G N 2.181 110.991 108.800 0.018 0.000 2.205 26 G HA2 -0.258 3.703 3.960 0.002 0.000 0.261 26 G HA3 -0.258 3.703 3.960 0.002 0.000 0.261 26 G C 0.033 174.960 174.900 0.046 0.000 0.980 26 G CA -0.087 45.038 45.100 0.042 0.000 0.632 26 G HN 0.542 nan 8.290 nan 0.000 0.533 27 K N 0.320 120.703 120.400 -0.028 0.000 2.123 27 K HA 0.655 4.976 4.320 0.002 0.000 0.259 27 K C 0.483 176.865 176.600 -0.363 0.000 0.960 27 K CA -0.122 56.101 56.287 -0.106 0.000 0.872 27 K CB 2.002 34.436 32.500 -0.111 0.000 1.079 27 K HN 0.359 nan 8.250 nan 0.000 0.440 28 G N 1.221 109.615 108.800 -0.677 0.000 2.866 28 G HA2 0.645 4.606 3.960 0.002 0.000 0.289 28 G HA3 0.645 4.606 3.960 0.002 0.000 0.289 28 G C -1.174 173.180 174.900 -0.910 0.000 1.396 28 G CA -0.810 43.313 45.100 -1.628 0.000 0.848 28 G HN 0.446 nan 8.290 nan 0.000 0.515 29 I N 0.129 120.213 120.570 -0.809 0.000 2.493 29 I HA 0.375 4.546 4.170 0.002 0.000 0.298 29 I C -0.928 175.205 176.117 0.028 0.000 0.998 29 I CA -0.818 60.336 61.300 -0.243 0.000 1.137 29 I CB 2.154 40.051 38.000 -0.171 0.000 1.310 29 I HN 0.285 nan 8.210 nan 0.000 0.445 30 L N 6.393 127.681 121.223 0.108 0.000 2.257 30 L HA 0.619 4.960 4.340 0.002 0.000 0.290 30 L C 0.029 176.959 176.870 0.100 0.000 1.044 30 L CA -0.125 54.809 54.840 0.156 0.000 0.810 30 L CB 1.003 43.141 42.059 0.131 0.000 1.193 30 L HN 0.663 nan 8.230 nan 0.000 0.425 31 A N 4.968 127.858 122.820 0.117 0.000 2.650 31 A HA 0.685 5.006 4.320 0.002 0.000 0.320 31 A C 0.594 178.197 177.584 0.032 0.000 1.466 31 A CA 0.141 52.228 52.037 0.084 0.000 1.099 31 A CB -0.128 18.942 19.000 0.116 0.000 1.136 31 A HN 1.064 nan 8.150 nan 0.000 0.532 32 A N 3.032 125.840 122.820 -0.020 0.000 2.713 32 A HA 0.209 4.530 4.320 0.002 0.000 0.296 32 A C 0.754 178.312 177.584 -0.044 0.000 1.255 32 A CA -0.198 51.797 52.037 -0.070 0.000 0.955 32 A CB -0.340 18.553 19.000 -0.178 0.000 1.149 32 A HN 0.800 nan 8.150 nan 0.000 0.538 33 N N 0.182 118.878 118.700 -0.006 0.000 2.346 33 N HA 0.033 4.774 4.740 0.002 0.000 0.225 33 N C -0.800 174.699 175.510 -0.019 0.000 1.144 33 N CA -0.086 52.987 53.050 0.038 0.000 0.837 33 N CB 0.140 38.658 38.487 0.052 0.000 1.069 33 N HN 0.374 nan 8.380 nan 0.000 0.487 34 E N 1.149 121.306 120.200 -0.071 0.000 2.384 34 E HA 0.065 4.416 4.350 0.002 0.000 0.266 34 E C 0.466 176.831 176.600 -0.391 0.000 1.012 34 E CA -0.242 56.063 56.400 -0.159 0.000 0.901 34 E CB 0.720 30.374 29.700 -0.076 0.000 0.967 34 E HN 0.417 nan 8.360 nan 0.000 0.435 35 S N 1.548 116.911 115.700 -0.562 0.000 2.641 35 S HA 0.112 4.583 4.470 0.002 0.000 0.261 35 S C 1.033 175.367 174.600 -0.442 0.000 1.257 35 S CA -0.426 57.215 58.200 -0.932 0.000 0.983 35 S CB 1.048 63.834 63.200 -0.690 0.000 0.990 35 S HN 0.483 nan 8.310 nan 0.000 0.572 36 T N 1.020 115.377 114.554 -0.328 0.000 2.746 36 T HA 0.022 4.373 4.350 0.002 0.000 0.267 36 T C 1.960 176.605 174.700 -0.091 0.000 1.039 36 T CA 1.630 63.662 62.100 -0.114 0.000 1.142 36 T CB -1.131 67.725 68.868 -0.020 0.000 0.866 36 T HN 0.856 nan 8.240 nan 0.000 0.444 37 G N 0.014 108.752 108.800 -0.103 0.000 2.534 37 G HA2 -0.108 3.853 3.960 0.002 0.000 0.217 37 G HA3 -0.108 3.853 3.960 0.002 0.000 0.217 37 G C 1.736 176.589 174.900 -0.078 0.000 1.128 37 G CA 0.980 46.037 45.100 -0.072 0.000 0.784 37 G HN 0.513 nan 8.290 nan 0.000 0.542 38 S N -0.573 115.059 115.700 -0.112 0.000 2.456 38 S HA 0.177 4.648 4.470 0.002 0.000 0.224 38 S C 1.993 176.552 174.600 -0.068 0.000 1.035 38 S CA 0.005 58.149 58.200 -0.093 0.000 0.940 38 S CB -0.030 63.098 63.200 -0.120 0.000 0.799 38 S HN 0.315 nan 8.310 nan 0.000 0.508 39 I N 1.110 121.638 120.570 -0.071 0.000 3.578 39 I HA 0.191 4.362 4.170 0.002 0.000 0.295 39 I C 2.069 178.172 176.117 -0.023 0.000 1.280 39 I CA 0.566 61.848 61.300 -0.031 0.000 1.347 39 I CB -0.237 37.759 38.000 -0.007 0.000 1.051 39 I HN 0.351 nan 8.210 nan 0.000 0.460 40 A N 1.228 124.029 122.820 -0.031 0.000 1.883 40 A HA -0.250 4.071 4.320 0.002 0.000 0.217 40 A C 2.265 179.833 177.584 -0.026 0.000 1.186 40 A CA 1.772 53.795 52.037 -0.023 0.000 0.624 40 A CB -0.439 18.546 19.000 -0.025 0.000 0.822 40 A HN 0.396 nan 8.150 nan 0.000 0.444 41 K N -0.938 119.444 120.400 -0.030 0.000 2.211 41 K HA -0.072 4.249 4.320 0.002 0.000 0.203 41 K C 2.209 178.790 176.600 -0.033 0.000 1.050 41 K CA 0.870 57.139 56.287 -0.030 0.000 0.945 41 K CB -0.120 32.363 32.500 -0.028 0.000 0.732 41 K HN 0.308 nan 8.250 nan 0.000 0.451 42 R N 0.839 121.320 120.500 -0.032 0.000 2.075 42 R HA -0.058 4.283 4.340 0.002 0.000 0.232 42 R C 2.275 178.540 176.300 -0.059 0.000 1.126 42 R CA 1.065 57.142 56.100 -0.039 0.000 0.963 42 R CB -0.595 29.685 30.300 -0.033 0.000 0.858 42 R HN 0.251 nan 8.270 nan 0.000 0.435 43 L N 1.336 122.528 121.223 -0.051 0.000 2.131 43 L HA -0.133 4.208 4.340 0.002 0.000 0.206 43 L C 2.667 179.493 176.870 -0.073 0.000 1.087 43 L CA 1.062 55.865 54.840 -0.061 0.000 0.767 43 L CB -0.522 41.524 42.059 -0.022 0.000 0.917 43 L HN 0.242 nan 8.230 nan 0.000 0.441 44 Q N -0.003 119.765 119.800 -0.054 0.000 2.364 44 Q HA -0.132 4.210 4.340 0.002 0.000 0.207 44 Q C 2.052 178.017 176.000 -0.058 0.000 0.970 44 Q CA 1.471 57.242 55.803 -0.054 0.000 0.888 44 Q CB -0.382 28.333 28.738 -0.039 0.000 0.951 44 Q HN 0.489 nan 8.270 nan 0.000 0.469 45 S N 1.778 117.444 115.700 -0.057 0.000 2.423 45 S HA -0.088 4.383 4.470 0.002 0.000 0.231 45 S C 1.744 176.303 174.600 -0.068 0.000 1.014 45 S CA 0.853 59.022 58.200 -0.052 0.000 0.965 45 S CB -0.575 62.599 63.200 -0.042 0.000 0.785 45 S HN 0.655 nan 8.310 nan 0.000 0.495 46 I N -2.684 117.828 120.570 -0.098 0.000 3.877 46 I HA 0.591 4.763 4.170 0.002 0.000 0.332 46 I C 0.900 176.924 176.117 -0.156 0.000 1.525 46 I CA -0.300 60.919 61.300 -0.135 0.000 1.146 46 I CB -0.362 37.523 38.000 -0.191 0.000 1.137 46 I HN 0.220 nan 8.210 nan 0.000 0.424 47 G N 2.092 110.823 108.800 -0.116 0.000 2.371 47 G HA2 -0.229 3.733 3.960 0.002 0.000 0.299 47 G HA3 -0.229 3.733 3.960 0.002 0.000 0.299 47 G C -0.076 174.742 174.900 -0.136 0.000 1.014 47 G CA 0.703 45.738 45.100 -0.108 0.000 1.097 47 G HN 0.519 nan 8.290 nan 0.000 0.512 48 T N 0.227 114.697 114.554 -0.140 0.000 2.848 48 T HA 0.444 4.795 4.350 0.002 0.000 0.285 48 T C 0.162 174.817 174.700 -0.075 0.000 0.995 48 T CA -0.691 61.319 62.100 -0.150 0.000 0.970 48 T CB 1.823 70.543 68.868 -0.247 0.000 0.976 48 T HN 0.395 nan 8.240 nan 0.000 0.441 49 E N 2.129 122.298 120.200 -0.051 0.000 2.413 49 E HA -0.025 4.326 4.350 0.002 0.000 0.263 49 E C 0.399 177.007 176.600 0.014 0.000 1.015 49 E CA 0.026 56.416 56.400 -0.017 0.000 0.916 49 E CB 0.550 30.244 29.700 -0.009 0.000 0.947 49 E HN 0.517 nan 8.360 nan 0.000 0.440 50 N N 2.770 121.481 118.700 0.019 0.000 3.245 50 N HA -0.000 4.741 4.740 0.002 0.000 0.296 50 N C -0.745 174.798 175.510 0.056 0.000 1.254 50 N CA -0.356 52.718 53.050 0.040 0.000 1.190 50 N CB 0.164 38.664 38.487 0.022 0.000 1.460 50 N HN 0.364 nan 8.380 nan 0.000 0.538 51 T N -2.273 112.325 114.554 0.074 0.000 2.944 51 T HA 0.132 4.483 4.350 0.002 0.000 0.284 51 T C 1.088 175.856 174.700 0.113 0.000 1.010 51 T CA -0.750 61.399 62.100 0.081 0.000 1.025 51 T CB 1.937 70.847 68.868 0.070 0.000 1.079 51 T HN 0.317 nan 8.240 nan 0.000 0.516 52 E N 0.019 120.286 120.200 0.111 0.000 2.110 52 E HA -0.230 4.121 4.350 0.002 0.000 0.193 52 E C 1.777 178.473 176.600 0.159 0.000 0.988 52 E CA 1.386 57.867 56.400 0.135 0.000 0.804 52 E CB -0.044 29.729 29.700 0.121 0.000 0.745 52 E HN 0.769 nan 8.360 nan 0.000 0.458 53 E N 0.931 121.217 120.200 0.144 0.000 2.072 53 E HA -0.166 4.185 4.350 0.002 0.000 0.191 53 E C 1.684 178.425 176.600 0.234 0.000 0.985 53 E CA 1.537 58.037 56.400 0.166 0.000 0.801 53 E CB -0.216 29.554 29.700 0.117 0.000 0.750 53 E HN 0.247 nan 8.360 nan 0.000 0.452 54 N N 0.339 119.174 118.700 0.226 0.000 2.188 54 N HA -0.072 4.670 4.740 0.002 0.000 0.184 54 N C 1.753 177.497 175.510 0.389 0.000 1.018 54 N CA 0.962 54.213 53.050 0.335 0.000 0.858 54 N CB -0.192 38.453 38.487 0.264 0.000 0.989 54 N HN 0.212 nan 8.380 nan 0.000 0.426 55 R N 0.687 121.355 120.500 0.279 0.000 2.075 55 R HA 0.024 4.365 4.340 0.002 0.000 0.232 55 R C 2.237 178.677 176.300 0.232 0.000 1.126 55 R CA 0.647 56.899 56.100 0.253 0.000 0.963 55 R CB -0.172 30.244 30.300 0.193 0.000 0.858 55 R HN 0.211 nan 8.270 nan 0.000 0.435 56 R N 0.243 120.897 120.500 0.257 0.000 2.081 56 R HA -0.157 4.184 4.340 0.002 0.000 0.235 56 R C 2.051 178.512 176.300 0.268 0.000 1.131 56 R CA 1.405 57.683 56.100 0.296 0.000 0.960 56 R CB -0.264 30.214 30.300 0.297 0.000 0.856 56 R HN 0.133 nan 8.270 nan 0.000 0.436 57 F N 0.334 120.364 119.950 0.133 0.000 2.134 57 F HA -0.245 4.283 4.527 0.002 0.000 0.299 57 F C 2.069 177.781 175.800 -0.146 0.000 1.097 57 F CA 1.527 59.561 58.000 0.056 0.000 1.264 57 F CB -0.592 38.494 39.000 0.142 0.000 1.001 57 F HN 0.067 nan 8.300 nan 0.000 0.479 58 Y N 1.066 121.188 120.300 -0.297 0.000 2.145 58 Y HA -0.184 4.367 4.550 0.002 0.000 0.286 58 Y C 2.455 178.041 175.900 -0.523 0.000 1.145 58 Y CA 1.726 59.430 58.100 -0.660 0.000 1.148 58 Y CB -0.679 37.521 38.460 -0.433 0.000 0.981 58 Y HN -0.117 nan 8.280 nan 0.000 0.507 59 R N 0.533 120.737 120.500 -0.494 0.000 2.081 59 R HA -0.184 4.157 4.340 0.002 0.000 0.235 59 R C 2.448 178.293 176.300 -0.759 0.000 1.131 59 R CA 1.786 57.474 56.100 -0.687 0.000 0.960 59 R CB -0.977 28.968 30.300 -0.592 0.000 0.856 59 R HN 0.607 nan 8.270 nan 0.000 0.436 60 Q N 0.309 119.769 119.800 -0.567 0.000 2.096 60 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 60 Q C 2.020 177.744 176.000 -0.460 0.000 0.982 60 Q CA 1.612 57.197 55.803 -0.364 0.000 0.850 60 Q CB -0.226 28.474 28.738 -0.063 0.000 0.901 60 Q HN 0.427 nan 8.270 nan 0.000 0.422 61 L N 0.250 121.083 121.223 -0.651 0.000 2.043 61 L HA -0.231 4.110 4.340 0.002 0.000 0.212 61 L C 2.121 178.697 176.870 -0.490 0.000 1.075 61 L CA 1.347 55.818 54.840 -0.616 0.000 0.752 61 L CB -0.124 41.472 42.059 -0.772 0.000 0.891 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 L N -1.293 119.541 121.223 -0.647 0.000 2.095 62 L HA -0.167 4.174 4.340 0.002 0.000 0.204 62 L C 2.348 178.933 176.870 -0.475 0.000 1.080 62 L CA 0.417 54.826 54.840 -0.718 0.000 0.759 62 L CB -0.406 41.075 42.059 -0.963 0.000 0.914 62 L HN 0.230 nan 8.230 nan 0.000 0.439 63 L N -0.287 120.675 121.223 -0.434 0.000 2.275 63 L HA -0.110 4.231 4.340 0.002 0.000 0.215 63 L C 2.185 178.980 176.870 -0.126 0.000 1.119 63 L CA 1.777 56.455 54.840 -0.271 0.000 0.790 63 L CB -0.996 40.848 42.059 -0.358 0.000 0.919 63 L HN 0.382 nan 8.230 nan 0.000 0.443 64 T N -3.468 111.008 114.554 -0.130 0.000 3.243 64 T HA 0.561 4.912 4.350 0.002 0.000 0.264 64 T C 0.664 175.349 174.700 -0.026 0.000 1.000 64 T CA -0.031 62.036 62.100 -0.055 0.000 0.901 64 T CB -0.224 68.614 68.868 -0.050 0.000 1.083 64 T HN 0.135 nan 8.240 nan 0.000 0.559 65 A N 2.237 125.065 122.820 0.013 0.000 2.386 65 A HA 0.468 4.789 4.320 0.002 0.000 0.246 65 A C 0.551 178.158 177.584 0.040 0.000 1.089 65 A CA -0.449 51.625 52.037 0.063 0.000 0.790 65 A CB -0.187 18.936 19.000 0.205 0.000 1.042 65 A HN 0.775 nan 8.150 nan 0.000 0.497 66 D N -0.031 120.384 120.400 0.026 0.000 2.346 66 D HA 0.017 4.658 4.640 0.002 0.000 0.236 66 D C 0.090 176.395 176.300 0.009 0.000 1.259 66 D CA 0.020 54.028 54.000 0.014 0.000 0.898 66 D CB 0.334 41.140 40.800 0.009 0.000 1.178 66 D HN 0.426 nan 8.370 nan 0.000 0.457 67 D N -0.521 119.883 120.400 0.006 0.000 2.389 67 D HA -0.122 4.519 4.640 0.002 0.000 0.221 67 D C 1.674 177.970 176.300 -0.006 0.000 0.974 67 D CA 0.535 54.537 54.000 0.003 0.000 0.923 67 D CB -0.083 40.720 40.800 0.004 0.000 0.892 67 D HN 0.421 nan 8.370 nan 0.000 0.518 68 R N 0.306 120.797 120.500 -0.014 0.000 2.152 68 R HA -0.086 4.255 4.340 0.002 0.000 0.232 68 R C 2.341 178.615 176.300 -0.044 0.000 1.117 68 R CA 0.832 56.916 56.100 -0.027 0.000 0.981 68 R CB -0.083 30.196 30.300 -0.035 0.000 0.870 68 R HN 0.226 nan 8.270 nan 0.000 0.451 69 V N -1.522 118.360 119.914 -0.052 0.000 3.129 69 V HA -0.041 4.080 4.120 0.002 0.000 0.259 69 V C 1.238 177.321 176.094 -0.017 0.000 1.116 69 V CA 1.128 63.385 62.300 -0.072 0.000 1.127 69 V CB -0.364 31.401 31.823 -0.096 0.000 0.742 69 V HN 0.081 nan 8.190 nan 0.000 0.474 70 N N 2.145 120.843 118.700 -0.003 0.000 2.037 70 N HA -0.108 4.633 4.740 0.002 0.000 0.196 70 N C -0.527 174.986 175.510 0.005 0.000 1.034 70 N CA 2.575 55.630 53.050 0.007 0.000 0.861 70 N CB -1.963 36.528 38.487 0.006 0.000 1.039 70 N HN 0.458 nan 8.380 nan 0.000 0.427 71 P HA 0.083 nan 4.420 nan 0.000 0.226 71 P C 0.498 177.807 177.300 0.015 0.000 1.153 71 P CA 0.728 63.831 63.100 0.005 0.000 0.777 71 P CB 0.088 31.790 31.700 0.003 0.000 0.794 72 C N -1.839 117.475 119.300 0.023 0.000 2.674 72 C HA 0.217 4.678 4.460 0.002 0.000 0.276 72 C C 0.970 176.020 174.990 0.100 0.000 1.300 72 C CA -0.158 58.904 59.018 0.073 0.000 1.732 72 C CB -0.416 27.351 27.740 0.046 0.000 2.076 72 C HN 0.087 nan 8.230 nan 0.000 0.548 73 I N 2.213 122.812 120.570 0.049 0.000 2.330 73 I HA 0.290 4.462 4.170 0.002 0.000 0.286 73 I C 1.254 177.359 176.117 -0.020 0.000 1.025 73 I CA 0.191 61.510 61.300 0.032 0.000 1.197 73 I CB 0.360 38.408 38.000 0.080 0.000 1.358 73 I HN 0.259 nan 8.210 nan 0.000 0.467 74 G N 4.542 113.288 108.800 -0.091 0.000 2.662 74 G HA2 0.357 4.318 3.960 0.002 0.000 0.212 74 G HA3 0.357 4.318 3.960 0.002 0.000 0.212 74 G C 0.597 175.449 174.900 -0.079 0.000 1.141 74 G CA 0.258 45.299 45.100 -0.099 0.000 0.797 74 G HN 0.714 nan 8.290 nan 0.000 0.531 75 G N -1.300 107.462 108.800 -0.063 0.000 2.720 75 G HA2 0.488 4.449 3.960 0.002 0.000 0.295 75 G HA3 0.488 4.449 3.960 0.002 0.000 0.295 75 G C -2.104 172.877 174.900 0.134 0.000 1.437 75 G CA -0.384 44.751 45.100 0.058 0.000 0.886 75 G HN 0.353 nan 8.290 nan 0.000 0.509 76 V N 1.705 121.746 119.914 0.212 0.000 2.569 76 V HA 0.420 4.541 4.120 0.002 0.000 0.301 76 V C -0.242 175.872 176.094 0.034 0.000 1.044 76 V CA -0.552 61.805 62.300 0.096 0.000 0.874 76 V CB 1.493 33.316 31.823 -0.000 0.000 1.002 76 V HN 0.684 nan 8.190 nan 0.000 0.424 77 I N 5.822 126.405 120.570 0.022 0.000 2.365 77 I HA 0.479 4.650 4.170 0.002 0.000 0.291 77 I C -0.356 175.693 176.117 -0.112 0.000 1.004 77 I CA -0.193 61.044 61.300 -0.105 0.000 1.311 77 I CB 1.039 39.034 38.000 -0.008 0.000 1.401 77 I HN 0.353 nan 8.210 nan 0.000 0.491 78 L N 5.155 126.278 121.223 -0.168 0.000 2.303 78 L HA 0.550 4.892 4.340 0.002 0.000 0.266 78 L C -0.580 176.269 176.870 -0.034 0.000 1.011 78 L CA -0.800 53.974 54.840 -0.110 0.000 0.818 78 L CB 1.968 43.930 42.059 -0.163 0.000 1.326 78 L HN 0.393 nan 8.230 nan 0.000 0.435 79 F N -0.516 119.369 119.950 -0.107 0.000 2.403 79 F HA 0.283 4.811 4.527 0.002 0.000 0.326 79 F C 1.399 177.201 175.800 0.003 0.000 1.081 79 F CA -0.146 57.830 58.000 -0.041 0.000 1.041 79 F CB 0.949 39.951 39.000 0.004 0.000 1.234 79 F HN 0.535 nan 8.300 nan 0.000 0.503 80 H N 1.706 120.247 119.070 -0.881 0.000 2.267 80 H HA -0.253 4.304 4.556 0.002 0.000 0.291 80 H C 2.179 177.415 175.328 -0.154 0.000 1.094 80 H CA 2.758 58.525 56.048 -0.470 0.000 1.227 80 H CB -0.146 29.314 29.762 -0.503 0.000 1.351 80 H HN 0.827 nan 8.280 nan 0.000 0.483 81 E N -0.980 119.198 120.200 -0.036 0.000 2.065 81 E HA -0.243 4.108 4.350 0.002 0.000 0.201 81 E C 1.986 178.702 176.600 0.193 0.000 1.016 81 E CA 2.291 58.824 56.400 0.223 0.000 0.818 81 E CB -0.201 29.722 29.700 0.372 0.000 0.749 81 E HN 0.622 nan 8.360 nan 0.000 0.453 82 T N 1.300 115.962 114.554 0.180 0.000 2.881 82 T HA -0.145 4.207 4.350 0.002 0.000 0.270 82 T C 1.711 176.469 174.700 0.097 0.000 1.068 82 T CA 0.949 63.155 62.100 0.177 0.000 1.131 82 T CB -0.217 68.700 68.868 0.081 0.000 0.871 82 T HN 0.142 nan 8.240 nan 0.000 0.479 83 L N 0.186 121.321 121.223 -0.146 0.000 2.362 83 L HA 0.022 4.363 4.340 0.002 0.000 0.219 83 L C 0.803 177.310 176.870 -0.604 0.000 1.134 83 L CA 1.509 56.095 54.840 -0.425 0.000 0.807 83 L CB -0.416 41.215 42.059 -0.713 0.000 0.927 83 L HN 0.276 nan 8.230 nan 0.000 0.447 84 Y N -1.295 118.981 120.300 -0.041 0.000 2.660 84 Y HA 0.371 4.922 4.550 0.002 0.000 0.254 84 Y C 0.681 176.559 175.900 -0.036 0.000 1.176 84 Y CA -0.686 57.386 58.100 -0.048 0.000 1.195 84 Y CB -0.070 38.346 38.460 -0.074 0.000 1.190 84 Y HN 0.202 nan 8.280 nan 0.000 0.535 85 Q N 0.587 120.424 119.800 0.062 0.000 2.204 85 Q HA 0.539 4.880 4.340 0.002 0.000 0.254 85 Q C -0.625 175.044 176.000 -0.552 0.000 0.981 85 Q CA -0.892 54.860 55.803 -0.085 0.000 0.897 85 Q CB 1.958 30.777 28.738 0.136 0.000 1.273 85 Q HN 0.136 nan 8.270 nan 0.000 0.464 86 K N -0.045 119.949 120.400 -0.677 0.000 2.385 86 K HA 0.666 4.987 4.320 0.002 0.000 0.248 86 K C -1.050 175.056 176.600 -0.823 0.000 0.955 86 K CA -0.729 55.088 56.287 -0.784 0.000 0.816 86 K CB 1.940 34.241 32.500 -0.332 0.000 1.250 86 K HN 0.634 nan 8.250 nan 0.000 0.434 87 A N 0.788 123.229 122.820 -0.632 0.000 2.280 87 A HA 0.085 4.406 4.320 0.002 0.000 0.268 87 A C 0.414 177.944 177.584 -0.089 0.000 1.111 87 A CA -0.128 51.790 52.037 -0.198 0.000 0.814 87 A CB 0.027 19.027 19.000 0.001 0.000 1.093 87 A HN 0.843 nan 8.150 nan 0.000 0.498 88 D N 0.184 120.589 120.400 0.007 0.000 2.228 88 D HA -0.158 4.483 4.640 0.002 0.000 0.203 88 D C 0.834 177.138 176.300 0.006 0.000 0.988 88 D CA 1.854 55.872 54.000 0.029 0.000 0.864 88 D CB -0.203 40.641 40.800 0.073 0.000 0.928 88 D HN 0.720 nan 8.370 nan 0.000 0.469 89 D N -1.255 119.141 120.400 -0.006 0.000 2.328 89 D HA 0.136 4.778 4.640 0.002 0.000 0.226 89 D C 1.553 177.837 176.300 -0.026 0.000 1.066 89 D CA 0.676 54.671 54.000 -0.008 0.000 0.861 89 D CB -0.091 40.708 40.800 -0.001 0.000 0.912 89 D HN 0.201 nan 8.370 nan 0.000 0.521 90 G N 0.289 109.058 108.800 -0.051 0.000 2.225 90 G HA2 -0.338 3.623 3.960 0.002 0.000 0.254 90 G HA3 -0.338 3.623 3.960 0.002 0.000 0.254 90 G C 0.342 175.190 174.900 -0.087 0.000 0.988 90 G CA -0.119 44.942 45.100 -0.065 0.000 0.625 90 G HN 0.446 nan 8.290 nan 0.000 0.527 91 R N 1.309 121.758 120.500 -0.085 0.000 2.442 91 R HA 0.350 4.691 4.340 0.002 0.000 0.291 91 R C -2.447 173.763 176.300 -0.150 0.000 1.069 91 R CA -1.368 54.684 56.100 -0.081 0.000 1.022 91 R CB 0.411 30.688 30.300 -0.038 0.000 0.976 91 R HN 0.152 nan 8.270 nan 0.000 0.443 92 P HA -0.036 nan 4.420 nan 0.000 0.268 92 P C 0.157 177.410 177.300 -0.078 0.000 1.204 92 P CA 0.032 63.042 63.100 -0.150 0.000 0.768 92 P CB 0.342 31.998 31.700 -0.073 0.000 0.842 93 F N 4.067 123.976 119.950 -0.069 0.000 2.154 93 F HA -0.122 4.406 4.527 0.002 0.000 0.301 93 F C -0.536 175.209 175.800 -0.093 0.000 1.087 93 F CA 1.670 59.618 58.000 -0.086 0.000 1.274 93 F CB -2.597 36.341 39.000 -0.103 0.000 1.009 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.185 nan 4.420 nan 0.000 0.218 94 P C 1.664 178.972 177.300 0.012 0.000 1.149 94 P CA 1.425 64.525 63.100 0.000 0.000 0.817 94 P CB -0.142 31.523 31.700 -0.058 0.000 0.785 95 Q N -0.208 119.602 119.800 0.017 0.000 2.123 95 Q HA -0.095 4.246 4.340 0.002 0.000 0.199 95 Q C 1.848 177.864 176.000 0.027 0.000 0.966 95 Q CA 1.264 57.075 55.803 0.014 0.000 0.845 95 Q CB -0.373 28.366 28.738 0.002 0.000 0.907 95 Q HN 0.014 nan 8.270 nan 0.000 0.439 96 V N 1.119 121.066 119.914 0.054 0.000 2.343 96 V HA -0.291 3.830 4.120 0.002 0.000 0.247 96 V C 2.262 178.379 176.094 0.038 0.000 1.051 96 V CA 1.652 63.989 62.300 0.061 0.000 1.036 96 V CB -0.468 31.432 31.823 0.129 0.000 0.654 96 V HN 0.385 nan 8.190 nan 0.000 0.451 97 I N -0.467 120.121 120.570 0.031 0.000 2.163 97 I HA -0.241 3.931 4.170 0.002 0.000 0.240 97 I C 2.575 178.703 176.117 0.018 0.000 1.081 97 I CA 1.660 62.968 61.300 0.013 0.000 1.353 97 I CB -0.422 37.576 38.000 -0.003 0.000 1.054 97 I HN 0.240 nan 8.210 nan 0.000 0.407 98 K N 0.448 120.859 120.400 0.019 0.000 2.057 98 K HA -0.126 4.195 4.320 0.002 0.000 0.207 98 K C 2.180 178.790 176.600 0.017 0.000 1.049 98 K CA 1.612 57.910 56.287 0.019 0.000 0.931 98 K CB -0.242 32.268 32.500 0.017 0.000 0.714 98 K HN 0.159 nan 8.250 nan 0.000 0.440 99 S N 1.083 116.793 115.700 0.017 0.000 2.465 99 S HA -0.092 4.379 4.470 0.002 0.000 0.241 99 S C 1.180 175.788 174.600 0.015 0.000 1.000 99 S CA 1.216 59.425 58.200 0.015 0.000 0.964 99 S CB -0.030 63.179 63.200 0.015 0.000 0.763 99 S HN 0.278 nan 8.310 nan 0.000 0.512 100 K N 0.134 120.544 120.400 0.016 0.000 2.397 100 K HA 0.276 4.597 4.320 0.002 0.000 0.202 100 K C 1.023 177.632 176.600 0.015 0.000 1.022 100 K CA 0.326 56.623 56.287 0.016 0.000 1.141 100 K CB 0.546 33.058 32.500 0.020 0.000 0.857 100 K HN 0.319 nan 8.250 nan 0.000 0.514 101 G N 0.982 109.791 108.800 0.014 0.000 2.143 101 G HA2 -0.230 3.731 3.960 0.002 0.000 0.249 101 G HA3 -0.230 3.731 3.960 0.002 0.000 0.249 101 G C 0.256 175.164 174.900 0.013 0.000 0.981 101 G CA -0.130 44.977 45.100 0.012 0.000 0.665 101 G HN 0.478 nan 8.290 nan 0.000 0.528 102 G N -1.167 107.645 108.800 0.020 0.000 2.410 102 G HA2 0.710 4.671 3.960 0.002 0.000 0.330 102 G HA3 0.710 4.671 3.960 0.002 0.000 0.330 102 G C -0.187 174.743 174.900 0.049 0.000 1.142 102 G CA -0.140 44.977 45.100 0.028 0.000 0.902 102 G HN 0.863 nan 8.290 nan 0.000 0.491 103 V N 0.764 120.727 119.914 0.081 0.000 2.567 103 V HA 0.313 4.434 4.120 0.002 0.000 0.289 103 V C 0.281 176.514 176.094 0.232 0.000 1.049 103 V CA -0.622 61.767 62.300 0.147 0.000 0.969 103 V CB 1.565 33.483 31.823 0.159 0.000 0.995 103 V HN 0.487 nan 8.190 nan 0.000 0.471 104 V N 3.495 123.484 119.914 0.126 0.000 2.465 104 V HA 0.699 4.820 4.120 0.002 0.000 0.279 104 V C 0.768 176.662 176.094 -0.334 0.000 1.045 104 V CA -0.010 62.267 62.300 -0.039 0.000 0.938 104 V CB 1.185 32.954 31.823 -0.089 0.000 0.986 104 V HN 1.016 nan 8.190 nan 0.000 0.467 105 G N 3.389 111.736 108.800 -0.754 0.000 2.453 105 G HA2 0.735 4.696 3.960 0.002 0.000 0.323 105 G HA3 0.735 4.696 3.960 0.002 0.000 0.323 105 G C -1.572 172.867 174.900 -0.768 0.000 1.198 105 G CA -0.558 43.590 45.100 -1.587 0.000 0.959 105 G HN 0.605 nan 8.290 nan 0.000 0.482 106 I N 0.112 120.293 120.570 -0.648 0.000 2.533 106 I HA 0.442 4.613 4.170 0.002 0.000 0.290 106 I C -0.300 175.629 176.117 -0.313 0.000 1.056 106 I CA -1.271 59.730 61.300 -0.497 0.000 1.057 106 I CB 2.072 39.620 38.000 -0.752 0.000 1.240 106 I HN 0.321 nan 8.210 nan 0.000 0.423 107 K N 6.674 126.953 120.400 -0.201 0.000 2.349 107 K HA 0.258 4.579 4.320 0.002 0.000 0.288 107 K C 0.292 176.867 176.600 -0.041 0.000 1.058 107 K CA 0.183 56.436 56.287 -0.058 0.000 0.953 107 K CB 0.913 33.444 32.500 0.050 0.000 0.997 107 K HN 0.639 nan 8.250 nan 0.000 0.477 108 V N 0.386 120.325 119.914 0.041 0.000 3.556 108 V HA 0.086 4.207 4.120 0.002 0.000 0.287 108 V C 0.353 176.479 176.094 0.052 0.000 1.422 108 V CA 0.080 62.464 62.300 0.139 0.000 1.038 108 V CB -0.453 31.561 31.823 0.318 0.000 0.850 108 V HN 0.766 nan 8.190 nan 0.000 0.437 109 D N 0.778 121.057 120.400 -0.202 0.000 2.371 109 D HA 0.213 4.854 4.640 0.002 0.000 0.242 109 D C 0.273 176.341 176.300 -0.386 0.000 1.218 109 D CA -0.347 53.240 54.000 -0.689 0.000 0.945 109 D CB 0.640 40.632 40.800 -1.348 0.000 1.137 109 D HN 0.215 nan 8.370 nan 0.000 0.464 110 K N 0.362 120.506 120.400 -0.425 0.000 2.861 110 K HA 0.415 4.736 4.320 0.002 0.000 0.210 110 K C 0.089 176.570 176.600 -0.198 0.000 1.112 110 K CA -0.298 55.866 56.287 -0.206 0.000 1.076 110 K CB 0.609 33.039 32.500 -0.116 0.000 0.853 110 K HN 0.744 nan 8.250 nan 0.000 0.463 111 G N 0.814 109.455 108.800 -0.265 0.000 2.781 111 G HA2 -0.239 3.722 3.960 0.002 0.000 0.683 111 G HA3 -0.239 3.722 3.960 0.002 0.000 0.683 111 G C -0.237 174.550 174.900 -0.189 0.000 1.390 111 G CA -0.513 44.469 45.100 -0.196 0.000 0.850 111 G HN 0.190 nan 8.290 nan 0.000 0.557 112 V N -1.758 118.079 119.914 -0.128 0.000 3.036 112 V HA 0.906 5.027 4.120 0.002 0.000 0.308 112 V C 0.986 177.048 176.094 -0.053 0.000 1.070 112 V CA 0.108 62.356 62.300 -0.087 0.000 1.056 112 V CB 1.257 33.042 31.823 -0.063 0.000 1.084 112 V HN 2.291 nan 8.190 nan 0.000 0.471 113 V N -1.386 118.510 119.914 -0.029 0.000 2.971 113 V HA 0.730 4.851 4.120 0.002 0.000 0.309 113 V C -2.828 173.265 176.094 -0.002 0.000 1.130 113 V CA -2.158 60.133 62.300 -0.014 0.000 0.964 113 V CB 1.829 33.648 31.823 -0.005 0.000 1.029 113 V HN 0.895 nan 8.190 nan 0.000 0.427 114 P HA 0.332 nan 4.420 nan 0.000 0.276 114 P C -0.764 176.543 177.300 0.012 0.000 1.230 114 P CA -0.095 63.008 63.100 0.006 0.000 0.776 114 P CB 1.174 32.877 31.700 0.004 0.000 0.888 115 L N 2.807 124.040 121.223 0.015 0.000 2.261 115 L HA 0.367 4.708 4.340 0.002 0.000 0.289 115 L C 1.050 177.930 176.870 0.018 0.000 1.059 115 L CA -0.787 54.065 54.840 0.019 0.000 0.816 115 L CB 0.838 42.910 42.059 0.022 0.000 1.191 115 L HN 0.431 nan 8.230 nan 0.000 0.431 116 A N 2.747 125.577 122.820 0.017 0.000 2.531 116 A HA 0.428 4.749 4.320 0.002 0.000 0.236 116 A C 1.268 178.862 177.584 0.018 0.000 1.062 116 A CA 0.658 52.705 52.037 0.016 0.000 0.760 116 A CB 0.049 19.058 19.000 0.015 0.000 0.995 116 A HN 1.130 nan 8.150 nan 0.000 0.501 117 G N 0.992 109.802 108.800 0.018 0.000 2.143 117 G HA2 -0.104 3.857 3.960 0.002 0.000 0.249 117 G HA3 -0.104 3.857 3.960 0.002 0.000 0.249 117 G C 0.448 175.362 174.900 0.024 0.000 0.981 117 G CA 1.261 46.373 45.100 0.020 0.000 0.665 117 G HN 2.305 nan 8.290 nan 0.000 0.528 118 T N -2.913 111.657 114.554 0.027 0.000 2.926 118 T HA 0.568 4.919 4.350 0.002 0.000 0.289 118 T C 0.066 174.788 174.700 0.036 0.000 1.054 118 T CA -0.124 61.996 62.100 0.034 0.000 1.015 118 T CB 1.894 70.781 68.868 0.030 0.000 1.167 118 T HN 0.252 nan 8.240 nan 0.000 0.526 119 N N 0.088 118.815 118.700 0.046 0.000 3.124 119 N HA 0.346 5.087 4.740 0.002 0.000 0.284 119 N C 1.095 176.620 175.510 0.026 0.000 1.209 119 N CA 0.254 53.328 53.050 0.040 0.000 1.149 119 N CB -0.803 37.715 38.487 0.051 0.000 1.434 119 N HN 1.168 nan 8.380 nan 0.000 0.529 120 G N 1.483 110.295 108.800 0.021 0.000 2.198 120 G HA2 -0.273 3.688 3.960 0.002 0.000 0.260 120 G HA3 -0.273 3.688 3.960 0.002 0.000 0.260 120 G C -0.223 174.686 174.900 0.015 0.000 1.025 120 G CA 0.082 45.191 45.100 0.015 0.000 0.769 120 G HN 0.608 nan 8.290 nan 0.000 0.507 121 E N -0.025 120.186 120.200 0.019 0.000 2.314 121 E HA 0.642 4.993 4.350 0.002 0.000 0.262 121 E C 0.744 177.353 176.600 0.015 0.000 1.093 121 E CA 0.160 56.571 56.400 0.018 0.000 0.908 121 E CB 1.117 30.831 29.700 0.024 0.000 1.091 121 E HN 0.465 nan 8.360 nan 0.000 0.425 122 T N -1.937 112.626 114.554 0.014 0.000 2.838 122 T HA 0.583 4.935 4.350 0.002 0.000 0.292 122 T C -0.278 174.435 174.700 0.021 0.000 1.113 122 T CA -0.758 61.349 62.100 0.012 0.000 1.008 122 T CB 2.000 70.868 68.868 0.001 0.000 1.259 122 T HN 0.397 nan 8.240 nan 0.000 0.520 123 T N -0.667 113.902 114.554 0.026 0.000 2.804 123 T HA 0.703 5.054 4.350 0.002 0.000 0.290 123 T C -1.236 173.491 174.700 0.044 0.000 1.099 123 T CA -0.450 61.681 62.100 0.051 0.000 1.011 123 T CB 1.695 70.600 68.868 0.063 0.000 1.291 123 T HN 0.886 nan 8.240 nan 0.000 0.523 124 T N 2.155 116.770 114.554 0.102 0.000 2.863 124 T HA 0.581 4.932 4.350 0.002 0.000 0.285 124 T C -0.634 174.131 174.700 0.108 0.000 1.009 124 T CA -0.744 61.368 62.100 0.020 0.000 0.989 124 T CB 1.555 70.370 68.868 -0.088 0.000 1.004 124 T HN 0.730 nan 8.240 nan 0.000 0.455 125 Q N 0.709 120.469 119.800 -0.068 0.000 2.252 125 Q HA 0.779 5.120 4.340 0.002 0.000 0.256 125 Q C 0.510 176.435 176.000 -0.125 0.000 1.020 125 Q CA -1.025 54.792 55.803 0.024 0.000 0.913 125 Q CB 1.439 30.180 28.738 0.005 0.000 1.286 125 Q HN 0.860 nan 8.270 nan 0.000 0.480 126 G N -0.370 108.497 108.800 0.112 0.000 2.559 126 G HA2 -0.157 3.804 3.960 0.002 0.000 0.202 126 G HA3 -0.157 3.804 3.960 0.002 0.000 0.202 126 G C 0.392 175.521 174.900 0.382 0.000 0.992 126 G CA 0.009 45.184 45.100 0.124 0.000 0.764 126 G HN 0.487 nan 8.290 nan 0.000 0.525 127 L N 0.772 122.233 121.223 0.397 0.000 2.240 127 L HA 0.180 4.521 4.340 0.002 0.000 0.211 127 L C 0.476 177.446 176.870 0.167 0.000 1.106 127 L CA 0.317 55.322 54.840 0.274 0.000 0.793 127 L CB -0.258 41.911 42.059 0.182 0.000 0.927 127 L HN 0.048 nan 8.230 nan 0.000 0.446 128 D N 1.437 121.917 120.400 0.133 0.000 2.412 128 D HA 0.197 4.839 4.640 0.002 0.000 0.257 128 D C 1.235 177.581 176.300 0.076 0.000 1.217 128 D CA 1.154 55.206 54.000 0.086 0.000 0.897 128 D CB 0.707 41.545 40.800 0.064 0.000 1.132 128 D HN 0.301 nan 8.370 nan 0.000 0.493 129 G N 2.195 111.032 108.800 0.062 0.000 2.168 129 G HA2 -0.342 3.619 3.960 0.002 0.000 0.257 129 G HA3 -0.342 3.619 3.960 0.002 0.000 0.257 129 G C 0.983 175.921 174.900 0.063 0.000 0.997 129 G CA 0.464 45.591 45.100 0.046 0.000 0.708 129 G HN 0.516 nan 8.290 nan 0.000 0.520 130 L N 0.992 122.276 121.223 0.101 0.000 2.131 130 L HA 0.140 4.481 4.340 0.002 0.000 0.210 130 L C 2.681 179.614 176.870 0.106 0.000 1.092 130 L CA 2.964 57.889 54.840 0.141 0.000 0.759 130 L CB -0.672 41.509 42.059 0.203 0.000 0.903 130 L HN 0.393 nan 8.230 nan 0.000 0.435 131 S N -0.644 115.099 115.700 0.071 0.000 2.348 131 S HA -0.211 4.260 4.470 0.002 0.000 0.221 131 S C 1.856 176.476 174.600 0.033 0.000 1.033 131 S CA 1.582 59.813 58.200 0.051 0.000 1.010 131 S CB -0.213 63.008 63.200 0.035 0.000 0.891 131 S HN 0.595 nan 8.310 nan 0.000 0.442 132 E N 1.037 121.247 120.200 0.015 0.000 2.110 132 E HA -0.016 4.335 4.350 0.002 0.000 0.193 132 E C 2.375 178.947 176.600 -0.047 0.000 0.988 132 E CA 0.910 57.303 56.400 -0.012 0.000 0.804 132 E CB -0.202 29.487 29.700 -0.018 0.000 0.745 132 E HN 0.424 nan 8.360 nan 0.000 0.458 133 R N -0.272 120.199 120.500 -0.049 0.000 2.081 133 R HA -0.073 4.268 4.340 0.002 0.000 0.235 133 R C 2.331 178.550 176.300 -0.136 0.000 1.131 133 R CA 1.387 57.387 56.100 -0.166 0.000 0.960 133 R CB -0.684 29.578 30.300 -0.062 0.000 0.856 133 R HN 0.281 nan 8.270 nan 0.000 0.436 134 C N 0.041 119.388 119.300 0.078 0.000 2.440 134 C HA -0.031 4.430 4.460 0.002 0.000 0.278 134 C C 2.906 177.959 174.990 0.105 0.000 1.295 134 C CA 0.679 59.803 59.018 0.176 0.000 1.738 134 C CB -0.914 26.917 27.740 0.152 0.000 1.987 134 C HN 0.568 nan 8.230 nan 0.000 0.492 135 A N -0.113 122.731 122.820 0.042 0.000 1.933 135 A HA -0.241 4.080 4.320 0.002 0.000 0.218 135 A C 2.068 179.663 177.584 0.018 0.000 1.175 135 A CA 2.130 54.184 52.037 0.029 0.000 0.628 135 A CB -0.574 18.433 19.000 0.012 0.000 0.814 135 A HN 0.593 nan 8.150 nan 0.000 0.444 136 Q N -1.343 118.435 119.800 -0.036 0.000 2.083 136 Q HA -0.116 4.225 4.340 0.002 0.000 0.198 136 Q C 1.687 177.703 176.000 0.027 0.000 0.969 136 Q CA 1.742 57.514 55.803 -0.051 0.000 0.838 136 Q CB -0.537 28.109 28.738 -0.153 0.000 0.900 136 Q HN 0.662 nan 8.270 nan 0.000 0.436 137 Y N 0.393 120.732 120.300 0.065 0.000 2.274 137 Y HA -0.130 4.421 4.550 0.002 0.000 0.290 137 Y C 2.163 178.063 175.900 0.001 0.000 1.145 137 Y CA 1.445 59.563 58.100 0.029 0.000 1.203 137 Y CB -0.490 37.978 38.460 0.014 0.000 0.984 137 Y HN 0.121 nan 8.280 nan 0.000 0.533 138 K N 0.959 121.461 120.400 0.169 0.000 2.026 138 K HA -0.160 4.161 4.320 0.002 0.000 0.208 138 K C 1.822 178.465 176.600 0.071 0.000 1.048 138 K CA 1.691 58.037 56.287 0.098 0.000 0.929 138 K CB -0.177 32.370 32.500 0.079 0.000 0.713 138 K HN 0.155 nan 8.250 nan 0.000 0.439 139 K N 0.168 120.609 120.400 0.068 0.000 2.147 139 K HA -0.102 4.219 4.320 0.002 0.000 0.205 139 K C 0.769 177.403 176.600 0.057 0.000 1.049 139 K CA 1.399 57.718 56.287 0.053 0.000 0.936 139 K CB -0.036 32.491 32.500 0.045 0.000 0.722 139 K HN 0.229 nan 8.250 nan 0.000 0.446 140 D N -0.652 119.796 120.400 0.080 0.000 2.319 140 D HA 0.055 4.696 4.640 0.002 0.000 0.230 140 D C 0.933 177.228 176.300 -0.008 0.000 1.094 140 D CA 0.592 54.629 54.000 0.060 0.000 0.856 140 D CB 0.788 41.660 40.800 0.120 0.000 0.915 140 D HN 0.429 nan 8.370 nan 0.000 0.517 141 G N 0.004 108.807 108.800 0.005 0.000 2.184 141 G HA2 -0.140 3.821 3.960 0.002 0.000 0.206 141 G HA3 -0.140 3.821 3.960 0.002 0.000 0.206 141 G C 0.469 175.350 174.900 -0.032 0.000 0.995 141 G CA -0.039 45.050 45.100 -0.017 0.000 0.651 141 G HN 0.567 nan 8.290 nan 0.000 0.511 142 A N 0.032 122.831 122.820 -0.035 0.000 2.310 142 A HA 0.686 5.007 4.320 0.002 0.000 0.299 142 A C 0.627 178.210 177.584 -0.002 0.000 1.147 142 A CA 0.387 52.376 52.037 -0.079 0.000 0.818 142 A CB 0.671 19.577 19.000 -0.155 0.000 1.096 142 A HN 0.081 nan 8.150 nan 0.000 0.495 143 D N -0.095 120.322 120.400 0.029 0.000 2.498 143 D HA 0.219 4.860 4.640 0.002 0.000 0.223 143 D C -0.496 175.941 176.300 0.228 0.000 1.125 143 D CA 0.829 54.905 54.000 0.126 0.000 0.835 143 D CB 0.472 41.363 40.800 0.153 0.000 1.086 143 D HN 0.524 nan 8.370 nan 0.000 0.510 144 F N -0.027 119.923 119.950 0.001 0.000 2.645 144 F HA 0.792 5.321 4.527 0.002 0.000 0.310 144 F C -1.464 174.350 175.800 0.024 0.000 1.102 144 F CA -1.560 56.446 58.000 0.010 0.000 0.952 144 F CB 1.120 40.117 39.000 -0.005 0.000 1.326 144 F HN -0.188 nan 8.300 nan 0.000 0.456 145 A N 1.994 124.926 122.820 0.188 0.000 2.387 145 A HA 0.813 5.134 4.320 0.002 0.000 0.303 145 A C -1.506 176.250 177.584 0.287 0.000 1.145 145 A CA -0.987 51.125 52.037 0.124 0.000 0.801 145 A CB 1.984 21.142 19.000 0.263 0.000 1.342 145 A HN 0.850 nan 8.150 nan 0.000 0.440 146 K N 0.778 121.296 120.400 0.196 0.000 2.378 146 K HA 0.416 4.737 4.320 0.002 0.000 0.252 146 K C -2.215 174.452 176.600 0.112 0.000 0.931 146 K CA -0.366 56.033 56.287 0.186 0.000 0.794 146 K CB 1.754 34.309 32.500 0.093 0.000 1.181 146 K HN 0.765 nan 8.250 nan 0.000 0.425 147 W N 5.985 127.144 121.300 -0.236 0.000 3.132 147 W HA 0.328 4.989 4.660 0.002 0.000 0.337 147 W C -1.739 174.611 176.519 -0.281 0.000 1.082 147 W CA -0.573 56.489 57.345 -0.471 0.000 1.242 147 W CB 1.177 29.819 29.460 -1.362 0.000 1.354 147 W HN 0.675 nan 8.180 nan 0.000 0.461 148 R N 5.208 125.604 120.500 -0.173 0.000 2.387 148 R HA 0.646 4.987 4.340 0.002 0.000 0.314 148 R C -1.226 175.045 176.300 -0.048 0.000 0.958 148 R CA -0.056 56.016 56.100 -0.046 0.000 0.846 148 R CB 1.073 31.331 30.300 -0.070 0.000 1.147 148 R HN 0.439 nan 8.270 nan 0.000 0.447 149 C N 3.919 123.266 119.300 0.079 0.000 2.376 149 C HA 0.610 5.071 4.460 0.002 0.000 0.335 149 C C -0.448 174.560 174.990 0.031 0.000 1.229 149 C CA -0.531 58.534 59.018 0.078 0.000 1.867 149 C CB 1.510 29.327 27.740 0.128 0.000 2.319 149 C HN 0.560 nan 8.230 nan 0.000 0.515 150 V N 4.666 124.589 119.914 0.016 0.000 2.540 150 V HA 0.591 4.713 4.120 0.002 0.000 0.302 150 V C -0.365 175.736 176.094 0.013 0.000 1.035 150 V CA -0.321 61.984 62.300 0.009 0.000 0.873 150 V CB 1.444 33.264 31.823 -0.006 0.000 0.992 150 V HN 0.690 nan 8.190 nan 0.000 0.428 151 L N 3.848 125.079 121.223 0.013 0.000 2.354 151 L HA 0.718 5.059 4.340 0.002 0.000 0.264 151 L C -0.509 176.367 176.870 0.009 0.000 1.008 151 L CA -0.730 54.117 54.840 0.011 0.000 0.819 151 L CB 2.486 44.550 42.059 0.009 0.000 1.339 151 L HN 0.548 nan 8.230 nan 0.000 0.420 152 K N 1.776 122.180 120.400 0.006 0.000 2.427 152 K HA 0.590 4.911 4.320 0.002 0.000 0.252 152 K C -1.345 175.245 176.600 -0.017 0.000 0.931 152 K CA -0.588 55.701 56.287 0.004 0.000 0.793 152 K CB 2.012 34.520 32.500 0.014 0.000 1.211 152 K HN 0.489 nan 8.250 nan 0.000 0.426 153 I N 3.314 123.851 120.570 -0.055 0.000 2.352 153 I HA 0.354 4.525 4.170 0.002 0.000 0.290 153 I C 0.581 176.673 176.117 -0.042 0.000 1.036 153 I CA -0.015 61.211 61.300 -0.123 0.000 1.336 153 I CB 1.331 39.069 38.000 -0.438 0.000 1.407 153 I HN 0.786 nan 8.210 nan 0.000 0.497 154 G N 3.903 112.694 108.800 -0.016 0.000 2.827 154 G HA2 0.209 4.170 3.960 0.002 0.000 0.296 154 G HA3 0.209 4.170 3.960 0.002 0.000 0.296 154 G C 0.137 175.035 174.900 -0.003 0.000 1.362 154 G CA -0.343 44.758 45.100 0.001 0.000 0.809 154 G HN 0.562 nan 8.290 nan 0.000 0.522 155 E N -1.111 119.054 120.200 -0.058 0.000 2.085 155 E HA -0.124 4.227 4.350 0.002 0.000 0.194 155 E C 1.022 177.655 176.600 0.054 0.000 0.994 155 E CA 1.310 57.653 56.400 -0.094 0.000 0.801 155 E CB -0.049 29.462 29.700 -0.315 0.000 0.743 155 E HN 0.635 nan 8.360 nan 0.000 0.453 156 H N -1.199 117.882 119.070 0.017 0.000 2.662 156 H HA 0.167 4.724 4.556 0.002 0.000 0.268 156 H C -0.486 174.852 175.328 0.017 0.000 1.152 156 H CA -0.063 55.995 56.048 0.017 0.000 1.072 156 H CB 0.878 30.650 29.762 0.016 0.000 1.660 156 H HN 0.027 nan 8.280 nan 0.000 0.584 157 T N -1.054 113.565 114.554 0.109 0.000 2.906 157 T HA 0.359 4.710 4.350 0.002 0.000 0.295 157 T C -3.106 171.617 174.700 0.038 0.000 1.061 157 T CA -2.474 59.665 62.100 0.064 0.000 1.000 157 T CB 3.022 71.915 68.868 0.042 0.000 1.103 157 T HN -0.155 nan 8.240 nan 0.000 0.486 158 P HA 0.254 nan 4.420 nan 0.000 0.279 158 P C 0.094 177.419 177.300 0.041 0.000 1.239 158 P CA -0.270 62.849 63.100 0.031 0.000 0.789 158 P CB 0.978 32.688 31.700 0.017 0.000 0.933 159 S N 1.838 117.563 115.700 0.041 0.000 2.655 159 S HA 0.390 4.861 4.470 0.002 0.000 0.265 159 S C 1.610 176.226 174.600 0.027 0.000 1.240 159 S CA -0.055 58.167 58.200 0.038 0.000 0.986 159 S CB 0.426 63.648 63.200 0.037 0.000 0.985 159 S HN 0.506 nan 8.310 nan 0.000 0.562 160 A N 0.372 123.206 122.820 0.023 0.000 1.933 160 A HA -0.028 4.293 4.320 0.002 0.000 0.218 160 A C 2.034 179.627 177.584 0.016 0.000 1.175 160 A CA 1.578 53.626 52.037 0.018 0.000 0.628 160 A CB -1.047 17.962 19.000 0.015 0.000 0.814 160 A HN 0.916 nan 8.150 nan 0.000 0.444 161 L N -0.307 120.926 121.223 0.017 0.000 2.056 161 L HA -0.007 4.335 4.340 0.002 0.000 0.207 161 L C 2.628 179.510 176.870 0.019 0.000 1.078 161 L CA 2.209 57.060 54.840 0.018 0.000 0.749 161 L CB -0.820 41.250 42.059 0.019 0.000 0.901 161 L HN 0.315 nan 8.230 nan 0.000 0.433 162 A N -0.168 122.665 122.820 0.021 0.000 1.902 162 A HA -0.176 4.146 4.320 0.002 0.000 0.217 162 A C 2.267 179.861 177.584 0.016 0.000 1.181 162 A CA 2.137 54.186 52.037 0.021 0.000 0.623 162 A CB -0.890 18.123 19.000 0.022 0.000 0.818 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 I N -0.945 119.632 120.570 0.012 0.000 2.179 163 I HA -0.276 3.895 4.170 0.002 0.000 0.242 163 I C 2.772 178.889 176.117 -0.001 0.000 1.088 163 I CA 1.713 63.015 61.300 0.003 0.000 1.357 163 I CB -0.326 37.674 38.000 0.000 0.000 1.051 163 I HN 0.434 nan 8.210 nan 0.000 0.409 164 M N 0.787 120.390 119.600 0.005 0.000 2.067 164 M HA -0.248 4.233 4.480 0.002 0.000 0.260 164 M C 2.291 178.595 176.300 0.007 0.000 1.069 164 M CA 2.169 57.472 55.300 0.005 0.000 1.117 164 M CB -0.397 32.209 32.600 0.011 0.000 1.334 164 M HN 0.156 nan 8.290 nan 0.000 0.407 165 E N 0.966 121.175 120.200 0.014 0.000 2.051 165 E HA -0.188 4.163 4.350 0.002 0.000 0.192 165 E C 1.583 178.194 176.600 0.019 0.000 0.991 165 E CA 1.984 58.397 56.400 0.021 0.000 0.799 165 E CB -0.542 29.176 29.700 0.029 0.000 0.748 165 E HN 0.546 nan 8.360 nan 0.000 0.449 166 N N 0.041 118.753 118.700 0.020 0.000 2.188 166 N HA -0.120 4.621 4.740 0.002 0.000 0.184 166 N C 1.657 177.159 175.510 -0.014 0.000 1.018 166 N CA 1.378 54.444 53.050 0.027 0.000 0.858 166 N CB -0.266 38.240 38.487 0.031 0.000 0.989 166 N HN 0.327 nan 8.380 nan 0.000 0.426 167 A N 1.280 124.079 122.820 -0.035 0.000 1.902 167 A HA -0.165 4.157 4.320 0.002 0.000 0.217 167 A C 2.130 179.647 177.584 -0.111 0.000 1.181 167 A CA 1.621 53.611 52.037 -0.078 0.000 0.623 167 A CB -0.762 18.200 19.000 -0.064 0.000 0.818 167 A HN 0.318 nan 8.150 nan 0.000 0.443 168 N N -0.488 118.167 118.700 -0.074 0.000 2.120 168 N HA -0.123 4.618 4.740 0.002 0.000 0.188 168 N C 1.519 176.916 175.510 -0.188 0.000 1.024 168 N CA 1.498 54.489 53.050 -0.099 0.000 0.852 168 N CB -0.262 38.228 38.487 0.004 0.000 1.003 168 N HN 0.147 nan 8.380 nan 0.000 0.424 169 V N 0.263 120.109 119.914 -0.113 0.000 2.515 169 V HA -0.060 4.061 4.120 0.002 0.000 0.250 169 V C 1.949 177.844 176.094 -0.332 0.000 1.058 169 V CA 1.152 63.367 62.300 -0.142 0.000 1.064 169 V CB -0.324 31.521 31.823 0.036 0.000 0.675 169 V HN 0.354 nan 8.190 nan 0.000 0.461 170 L N -0.113 120.942 121.223 -0.281 0.000 2.141 170 L HA -0.078 4.263 4.340 0.002 0.000 0.209 170 L C 2.681 179.381 176.870 -0.283 0.000 1.094 170 L CA 1.483 56.139 54.840 -0.308 0.000 0.763 170 L CB -0.665 41.292 42.059 -0.170 0.000 0.908 170 L HN 0.416 nan 8.230 nan 0.000 0.437 171 A N -0.474 122.122 122.820 -0.374 0.000 1.930 171 A HA -0.141 4.180 4.320 0.002 0.000 0.217 171 A C 2.356 179.626 177.584 -0.524 0.000 1.175 171 A CA 0.993 52.734 52.037 -0.493 0.000 0.627 171 A CB -0.294 18.255 19.000 -0.751 0.000 0.815 171 A HN 0.205 nan 8.150 nan 0.000 0.443 172 R N -1.255 118.941 120.500 -0.506 0.000 2.073 172 R HA -0.148 4.193 4.340 0.002 0.000 0.234 172 R C 2.098 178.254 176.300 -0.239 0.000 1.134 172 R CA 1.790 57.718 56.100 -0.287 0.000 0.952 172 R CB -1.179 29.013 30.300 -0.179 0.000 0.850 172 R HN 0.783 nan 8.270 nan 0.000 0.433 173 Y N 1.097 121.090 120.300 -0.513 0.000 2.165 173 Y HA -0.174 4.377 4.550 0.002 0.000 0.286 173 Y C 2.132 177.854 175.900 -0.296 0.000 1.155 173 Y CA 1.395 59.165 58.100 -0.550 0.000 1.164 173 Y CB -0.522 37.235 38.460 -1.172 0.000 0.978 173 Y HN 0.038 nan 8.280 nan 0.000 0.513 174 A N -0.385 122.019 122.820 -0.693 0.000 1.902 174 A HA -0.177 4.144 4.320 0.002 0.000 0.217 174 A C 2.538 179.923 177.584 -0.331 0.000 1.181 174 A CA 1.885 53.538 52.037 -0.640 0.000 0.623 174 A CB -1.473 17.295 19.000 -0.386 0.000 0.818 174 A HN 0.556 nan 8.150 nan 0.000 0.443 175 S N -0.416 115.158 115.700 -0.210 0.000 2.368 175 S HA -0.125 4.346 4.470 0.002 0.000 0.225 175 S C 1.905 176.465 174.600 -0.066 0.000 1.030 175 S CA 1.509 59.662 58.200 -0.078 0.000 0.999 175 S CB -0.501 62.696 63.200 -0.004 0.000 0.844 175 S HN 0.486 nan 8.310 nan 0.000 0.459 176 I N 0.743 121.260 120.570 -0.088 0.000 2.252 176 I HA -0.183 3.988 4.170 0.002 0.000 0.245 176 I C 2.546 178.639 176.117 -0.041 0.000 1.102 176 I CA 0.781 62.058 61.300 -0.037 0.000 1.385 176 I CB -0.510 37.488 38.000 -0.004 0.000 1.064 176 I HN 0.419 nan 8.210 nan 0.000 0.414 177 C N 0.475 119.706 119.300 -0.116 0.000 2.413 177 C HA -0.187 4.274 4.460 0.002 0.000 0.276 177 C C 2.831 177.798 174.990 -0.039 0.000 1.236 177 C CA 0.923 59.892 59.018 -0.083 0.000 1.735 177 C CB -1.110 26.502 27.740 -0.214 0.000 2.031 177 C HN 0.517 nan 8.230 nan 0.000 0.474 178 Q N -0.220 119.547 119.800 -0.054 0.000 2.226 178 Q HA -0.189 4.152 4.340 0.002 0.000 0.204 178 Q C 2.179 178.186 176.000 0.011 0.000 0.975 178 Q CA 0.966 56.769 55.803 -0.001 0.000 0.866 178 Q CB -0.268 28.483 28.738 0.021 0.000 0.915 178 Q HN 0.659 nan 8.270 nan 0.000 0.440 179 Q N 0.192 119.994 119.800 0.004 0.000 2.364 179 Q HA -0.016 4.325 4.340 0.002 0.000 0.207 179 Q C 0.715 176.724 176.000 0.015 0.000 0.970 179 Q CA 0.781 56.590 55.803 0.010 0.000 0.888 179 Q CB 0.166 28.911 28.738 0.011 0.000 0.951 179 Q HN 0.394 nan 8.270 nan 0.000 0.469 180 N N -0.822 117.892 118.700 0.022 0.000 2.234 180 N HA 0.117 4.858 4.740 0.002 0.000 0.227 180 N C 0.305 175.840 175.510 0.042 0.000 1.151 180 N CA 0.596 53.666 53.050 0.033 0.000 0.865 180 N CB 1.381 39.895 38.487 0.045 0.000 1.066 180 N HN 0.234 nan 8.380 nan 0.000 0.515 181 G N 1.198 110.021 108.800 0.038 0.000 2.179 181 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 181 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 181 G C -0.124 174.814 174.900 0.063 0.000 1.010 181 G CA -0.066 45.063 45.100 0.047 0.000 0.736 181 G HN 0.245 nan 8.290 nan 0.000 0.513 182 I N 0.731 121.338 120.570 0.062 0.000 2.378 182 I HA 0.343 4.514 4.170 0.002 0.000 0.291 182 I C 0.726 176.884 176.117 0.069 0.000 0.992 182 I CA -1.176 60.173 61.300 0.081 0.000 1.154 182 I CB 1.671 39.722 38.000 0.086 0.000 1.315 182 I HN -0.143 nan 8.210 nan 0.000 0.448 183 V N 9.317 129.298 119.914 0.112 0.000 2.439 183 V HA 0.165 4.286 4.120 0.002 0.000 0.271 183 V C -1.866 174.282 176.094 0.090 0.000 1.040 183 V CA -1.093 61.255 62.300 0.081 0.000 1.002 183 V CB 0.834 32.700 31.823 0.070 0.000 1.000 183 V HN 0.562 nan 8.190 nan 0.000 0.477 184 P HA 0.355 nan 4.420 nan 0.000 0.286 184 P C -0.650 176.681 177.300 0.052 0.000 1.269 184 P CA -0.286 62.765 63.100 -0.081 0.000 0.787 184 P CB 1.277 32.672 31.700 -0.509 0.000 0.920 185 I N 3.858 124.572 120.570 0.240 0.000 2.307 185 I HA 0.144 4.315 4.170 0.002 0.000 0.289 185 I C 0.377 176.636 176.117 0.238 0.000 1.021 185 I CA -1.019 60.383 61.300 0.169 0.000 1.224 185 I CB 1.464 39.570 38.000 0.177 0.000 1.376 185 I HN 0.024 nan 8.210 nan 0.000 0.470 186 V N 6.669 126.655 119.914 0.120 0.000 2.439 186 V HA 0.050 4.171 4.120 0.002 0.000 0.271 186 V C 0.512 176.634 176.094 0.046 0.000 1.040 186 V CA -0.028 62.330 62.300 0.096 0.000 1.002 186 V CB 0.671 32.461 31.823 -0.054 0.000 1.000 186 V HN 0.722 nan 8.190 nan 0.000 0.477 187 E N 8.177 128.425 120.200 0.080 0.000 2.346 187 E HA 0.347 4.698 4.350 0.002 0.000 0.239 187 E C -2.588 174.041 176.600 0.048 0.000 0.943 187 E CA -1.847 54.587 56.400 0.056 0.000 0.751 187 E CB 1.667 31.415 29.700 0.079 0.000 1.241 187 E HN 0.480 nan 8.360 nan 0.000 0.423 188 P HA 0.182 nan 4.420 nan 0.000 0.212 188 P C -0.834 176.477 177.300 0.019 0.000 1.860 188 P CA -0.368 62.737 63.100 0.010 0.000 1.135 188 P CB 0.231 31.914 31.700 -0.029 0.000 1.801 189 E N 3.509 123.727 120.200 0.031 0.000 2.324 189 E HA 0.188 4.539 4.350 0.002 0.000 0.271 189 E C -0.670 175.948 176.600 0.030 0.000 1.028 189 E CA -0.448 55.974 56.400 0.037 0.000 0.890 189 E CB 0.368 30.091 29.700 0.038 0.000 1.004 189 E HN 0.355 nan 8.360 nan 0.000 0.431 190 I N 6.462 127.054 120.570 0.037 0.000 2.307 190 I HA 0.150 4.322 4.170 0.002 0.000 0.289 190 I C 0.120 176.263 176.117 0.043 0.000 1.021 190 I CA -0.669 60.649 61.300 0.029 0.000 1.224 190 I CB 0.757 38.770 38.000 0.023 0.000 1.376 190 I HN 0.501 nan 8.210 nan 0.000 0.470 191 L N 8.523 129.768 121.223 0.037 0.000 2.506 191 L HA 0.077 4.418 4.340 0.002 0.000 0.281 191 L C -1.032 175.895 176.870 0.095 0.000 1.228 191 L CA -0.810 54.059 54.840 0.048 0.000 0.850 191 L CB 0.204 42.285 42.059 0.036 0.000 1.110 191 L HN 0.474 nan 8.230 nan 0.000 0.496 192 P HA 0.018 nan 4.420 nan 0.000 0.251 192 P C -0.370 177.046 177.300 0.192 0.000 1.223 192 P CA -0.018 63.180 63.100 0.164 0.000 0.796 192 P CB 0.227 31.982 31.700 0.092 0.000 1.068 193 D N 1.410 121.896 120.400 0.142 0.000 2.493 193 D HA 0.322 4.963 4.640 0.002 0.000 0.240 193 D C 1.369 177.797 176.300 0.213 0.000 1.142 193 D CA 1.571 55.652 54.000 0.136 0.000 0.872 193 D CB 0.408 41.253 40.800 0.075 0.000 1.173 193 D HN 0.242 nan 8.370 nan 0.000 0.467 194 G N 1.926 110.811 108.800 0.143 0.000 2.343 194 G HA2 -0.009 3.953 3.960 0.002 0.000 0.465 194 G HA3 -0.009 3.953 3.960 0.002 0.000 0.465 194 G C -0.652 174.232 174.900 -0.026 0.000 1.282 194 G CA -0.178 45.003 45.100 0.135 0.000 0.996 194 G HN 0.481 nan 8.290 nan 0.000 0.521 195 D N -0.853 119.548 120.400 0.001 0.000 2.538 195 D HA 0.102 4.743 4.640 0.002 0.000 0.231 195 D C 0.801 177.063 176.300 -0.064 0.000 1.229 195 D CA 0.060 54.022 54.000 -0.064 0.000 0.828 195 D CB -0.668 40.126 40.800 -0.009 0.000 1.035 195 D HN 0.818 nan 8.370 nan 0.000 0.495 196 H N 0.136 119.231 119.070 0.042 0.000 2.671 196 H HA 0.354 4.911 4.556 0.002 0.000 0.372 196 H C -0.195 175.168 175.328 0.058 0.000 1.227 196 H CA -0.205 55.869 56.048 0.044 0.000 1.426 196 H CB 0.593 30.379 29.762 0.040 0.000 1.480 196 H HN 0.041 nan 8.280 nan 0.000 0.611 197 D N 0.485 120.976 120.400 0.152 0.000 2.529 197 D HA 0.043 4.684 4.640 0.002 0.000 0.273 197 D C 1.369 177.701 176.300 0.054 0.000 1.197 197 D CA -0.884 53.193 54.000 0.129 0.000 1.070 197 D CB 0.891 41.815 40.800 0.208 0.000 1.134 197 D HN 0.408 nan 8.370 nan 0.000 0.590 198 L N -0.137 120.967 121.223 -0.199 0.000 2.012 198 L HA -0.109 4.232 4.340 0.002 0.000 0.210 198 L C 1.981 178.819 176.870 -0.053 0.000 1.073 198 L CA 1.903 56.550 54.840 -0.322 0.000 0.748 198 L CB -0.628 40.912 42.059 -0.866 0.000 0.891 198 L HN 0.422 nan 8.230 nan 0.000 0.431 199 K N -0.947 119.455 120.400 0.004 0.000 2.097 199 K HA -0.221 4.100 4.320 0.002 0.000 0.206 199 K C 2.292 178.952 176.600 0.100 0.000 1.049 199 K CA 1.584 57.906 56.287 0.058 0.000 0.933 199 K CB -0.215 32.307 32.500 0.036 0.000 0.717 199 K HN 0.300 nan 8.250 nan 0.000 0.442 200 R N 0.602 121.162 120.500 0.100 0.000 2.090 200 R HA -0.114 4.227 4.340 0.002 0.000 0.228 200 R C 2.434 178.808 176.300 0.122 0.000 1.110 200 R CA 1.351 57.517 56.100 0.109 0.000 0.973 200 R CB -0.444 29.919 30.300 0.105 0.000 0.869 200 R HN 0.279 nan 8.270 nan 0.000 0.440 201 C N 0.537 119.916 119.300 0.132 0.000 2.440 201 C HA -0.038 4.423 4.460 0.002 0.000 0.278 201 C C 2.685 177.734 174.990 0.098 0.000 1.295 201 C CA 0.989 60.066 59.018 0.098 0.000 1.738 201 C CB -0.715 27.111 27.740 0.144 0.000 1.987 201 C HN 0.611 nan 8.230 nan 0.000 0.492 202 Q N -1.414 118.457 119.800 0.119 0.000 2.079 202 Q HA -0.216 4.126 4.340 0.002 0.000 0.200 202 Q C 2.027 178.111 176.000 0.141 0.000 0.974 202 Q CA 1.948 57.827 55.803 0.127 0.000 0.840 202 Q CB -0.416 28.416 28.738 0.156 0.000 0.898 202 Q HN 0.866 nan 8.270 nan 0.000 0.430 203 Y N 0.261 120.587 120.300 0.044 0.000 2.114 203 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 203 Y C 2.057 177.972 175.900 0.026 0.000 1.143 203 Y CA 1.755 59.878 58.100 0.037 0.000 1.135 203 Y CB -0.354 38.124 38.460 0.030 0.000 0.980 203 Y HN -0.079 nan 8.280 nan 0.000 0.499 204 V N -0.623 119.370 119.914 0.133 0.000 2.343 204 V HA -0.333 3.788 4.120 0.002 0.000 0.247 204 V C 2.252 178.332 176.094 -0.024 0.000 1.051 204 V CA 2.413 64.731 62.300 0.029 0.000 1.036 204 V CB -1.204 30.642 31.823 0.038 0.000 0.654 204 V HN 0.476 nan 8.190 nan 0.000 0.451 205 T N -0.457 114.102 114.554 0.008 0.000 2.788 205 T HA -0.212 4.139 4.350 0.002 0.000 0.268 205 T C 1.821 176.515 174.700 -0.011 0.000 1.044 205 T CA 1.719 63.826 62.100 0.012 0.000 1.139 205 T CB -0.223 68.672 68.868 0.045 0.000 0.867 205 T HN 0.599 nan 8.240 nan 0.000 0.454 206 E N 0.472 120.650 120.200 -0.037 0.000 2.072 206 E HA -0.107 4.245 4.350 0.002 0.000 0.191 206 E C 2.402 178.945 176.600 -0.095 0.000 0.985 206 E CA 0.741 57.106 56.400 -0.057 0.000 0.801 206 E CB 0.060 29.715 29.700 -0.076 0.000 0.750 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 K N 0.469 120.763 120.400 -0.177 0.000 2.097 207 K HA -0.066 4.255 4.320 0.002 0.000 0.205 207 K C 2.199 178.755 176.600 -0.073 0.000 1.050 207 K CA 0.614 56.806 56.287 -0.159 0.000 0.938 207 K CB -0.594 31.769 32.500 -0.229 0.000 0.718 207 K HN 0.055 nan 8.250 nan 0.000 0.442 208 V N 1.902 121.784 119.914 -0.053 0.000 2.307 208 V HA -0.182 3.939 4.120 0.002 0.000 0.245 208 V C 2.415 178.494 176.094 -0.025 0.000 1.045 208 V CA 1.357 63.638 62.300 -0.032 0.000 1.024 208 V CB -0.406 31.404 31.823 -0.022 0.000 0.651 208 V HN 0.184 nan 8.190 nan 0.000 0.449 209 L N -0.089 121.133 121.223 -0.001 0.000 2.141 209 L HA -0.129 4.212 4.340 0.002 0.000 0.209 209 L C 2.674 179.612 176.870 0.113 0.000 1.094 209 L CA 1.350 56.221 54.840 0.052 0.000 0.763 209 L CB -0.743 41.371 42.059 0.093 0.000 0.908 209 L HN 0.378 nan 8.230 nan 0.000 0.437 210 A N 0.104 122.962 122.820 0.064 0.000 1.930 210 A HA -0.117 4.204 4.320 0.002 0.000 0.217 210 A C 2.529 180.142 177.584 0.050 0.000 1.175 210 A CA 1.576 53.656 52.037 0.072 0.000 0.627 210 A CB -0.527 18.486 19.000 0.021 0.000 0.815 210 A HN 0.384 nan 8.150 nan 0.000 0.443 211 A N -0.616 122.207 122.820 0.005 0.000 1.930 211 A HA 0.060 4.382 4.320 0.002 0.000 0.217 211 A C 2.202 179.757 177.584 -0.048 0.000 1.175 211 A CA 1.611 53.639 52.037 -0.014 0.000 0.627 211 A CB -0.792 18.194 19.000 -0.023 0.000 0.815 211 A HN 0.341 nan 8.150 nan 0.000 0.443 212 V N -1.498 118.356 119.914 -0.100 0.000 2.295 212 V HA -0.263 3.858 4.120 0.002 0.000 0.246 212 V C 2.336 178.227 176.094 -0.338 0.000 1.049 212 V CA 1.930 64.083 62.300 -0.245 0.000 1.024 212 V CB -0.973 30.632 31.823 -0.363 0.000 0.648 212 V HN 0.667 nan 8.190 nan 0.000 0.447 213 Y N 0.161 120.441 120.300 -0.034 0.000 2.395 213 Y HA -0.086 4.465 4.550 0.002 0.000 0.293 213 Y C 2.371 178.264 175.900 -0.012 0.000 1.123 213 Y CA 1.388 59.471 58.100 -0.027 0.000 1.227 213 Y CB -0.287 38.156 38.460 -0.027 0.000 1.012 213 Y HN 0.163 nan 8.280 nan 0.000 0.552 214 K N 0.874 121.327 120.400 0.087 0.000 2.097 214 K HA -0.058 4.263 4.320 0.002 0.000 0.205 214 K C 2.095 178.716 176.600 0.036 0.000 1.050 214 K CA 1.325 57.647 56.287 0.059 0.000 0.938 214 K CB -0.518 32.006 32.500 0.039 0.000 0.718 214 K HN 0.151 nan 8.250 nan 0.000 0.442 215 A N 0.683 123.507 122.820 0.007 0.000 1.898 215 A HA -0.043 4.278 4.320 0.002 0.000 0.216 215 A C 2.167 179.774 177.584 0.039 0.000 1.181 215 A CA 1.412 53.464 52.037 0.026 0.000 0.620 215 A CB -0.644 18.329 19.000 -0.045 0.000 0.819 215 A HN 0.309 nan 8.150 nan 0.000 0.442 216 L N -0.512 120.688 121.223 -0.038 0.000 2.191 216 L HA -0.132 4.209 4.340 0.002 0.000 0.212 216 L C 2.853 179.751 176.870 0.047 0.000 1.103 216 L CA 1.343 56.167 54.840 -0.026 0.000 0.769 216 L CB -0.383 41.639 42.059 -0.061 0.000 0.908 216 L HN 0.530 nan 8.230 nan 0.000 0.438 217 S N -0.118 115.617 115.700 0.058 0.000 2.357 217 S HA -0.169 4.302 4.470 0.002 0.000 0.221 217 S C 1.599 176.181 174.600 -0.030 0.000 1.031 217 S CA 1.270 59.501 58.200 0.052 0.000 0.982 217 S CB -0.102 63.136 63.200 0.063 0.000 0.853 217 S HN 0.373 nan 8.310 nan 0.000 0.458 218 D N 0.682 121.052 120.400 -0.050 0.000 2.182 218 D HA -0.090 4.551 4.640 0.002 0.000 0.201 218 D C 1.341 177.365 176.300 -0.461 0.000 0.986 218 D CA 1.139 55.028 54.000 -0.185 0.000 0.847 218 D CB -0.454 40.280 40.800 -0.110 0.000 0.942 218 D HN 0.611 nan 8.370 nan 0.000 0.467 219 H N -0.804 118.078 119.070 -0.314 0.000 2.526 219 H HA 0.076 4.633 4.556 0.002 0.000 0.274 219 H C -0.144 175.037 175.328 -0.245 0.000 0.999 219 H CA 0.146 56.007 56.048 -0.312 0.000 1.157 219 H CB -0.016 29.661 29.762 -0.142 0.000 1.407 219 H HN 0.401 nan 8.280 nan 0.000 0.568 220 H N -0.567 118.565 119.070 0.103 0.000 2.826 220 H HA -0.123 4.435 4.556 0.002 0.000 0.306 220 H C -0.169 175.216 175.328 0.095 0.000 1.235 220 H CA -0.079 56.019 56.048 0.084 0.000 1.150 220 H CB -1.595 28.205 29.762 0.064 0.000 1.409 220 H HN 0.227 nan 8.280 nan 0.000 0.420 221 I N 1.068 121.732 120.570 0.157 0.000 2.441 221 I HA -0.030 4.141 4.170 0.002 0.000 0.287 221 I C 0.937 177.160 176.117 0.177 0.000 1.049 221 I CA -0.313 61.062 61.300 0.125 0.000 1.381 221 I CB -0.195 37.829 38.000 0.040 0.000 1.409 221 I HN 0.222 nan 8.210 nan 0.000 0.523 222 Y N 6.914 127.237 120.300 0.039 0.000 2.613 222 Y HA 0.191 4.742 4.550 0.002 0.000 0.354 222 Y C 0.884 176.804 175.900 0.034 0.000 1.063 222 Y CA -0.185 57.938 58.100 0.039 0.000 1.384 222 Y CB 0.419 38.896 38.460 0.028 0.000 1.199 222 Y HN 0.511 nan 8.280 nan 0.000 0.517 223 L N 3.264 124.399 121.223 -0.147 0.000 2.079 223 L HA -0.219 4.122 4.340 0.002 0.000 0.210 223 L C 1.645 178.302 176.870 -0.356 0.000 1.081 223 L CA 1.533 56.270 54.840 -0.172 0.000 0.752 223 L CB -0.197 41.829 42.059 -0.056 0.000 0.896 223 L HN 0.514 nan 8.230 nan 0.000 0.433 224 E N 0.232 120.012 120.200 -0.700 0.000 2.265 224 E HA -0.119 4.233 4.350 0.002 0.000 0.196 224 E C 1.746 178.048 176.600 -0.496 0.000 0.996 224 E CA 0.996 57.041 56.400 -0.592 0.000 0.832 224 E CB -0.227 29.110 29.700 -0.605 0.000 0.756 224 E HN 0.433 nan 8.360 nan 0.000 0.491 225 G N 0.505 108.943 108.800 -0.604 0.000 3.518 225 G HA2 0.123 4.084 3.960 0.002 0.000 0.273 225 G HA3 0.123 4.084 3.960 0.002 0.000 0.273 225 G C 0.027 174.873 174.900 -0.090 0.000 1.199 225 G CA 0.310 45.334 45.100 -0.128 0.000 0.899 225 G HN 0.232 nan 8.290 nan 0.000 0.533 226 T N -2.475 111.991 114.554 -0.146 0.000 2.838 226 T HA 0.775 5.126 4.350 0.002 0.000 0.292 226 T C -0.891 173.730 174.700 -0.131 0.000 1.113 226 T CA -0.839 61.197 62.100 -0.107 0.000 1.008 226 T CB 2.284 71.105 68.868 -0.078 0.000 1.259 226 T HN -0.053 nan 8.240 nan 0.000 0.520 227 L N 0.540 121.695 121.223 -0.113 0.000 2.376 227 L HA 0.728 5.069 4.340 0.002 0.000 0.258 227 L C -1.521 175.282 176.870 -0.112 0.000 1.013 227 L CA -1.324 53.427 54.840 -0.148 0.000 0.822 227 L CB 2.334 44.279 42.059 -0.191 0.000 1.388 227 L HN 0.654 nan 8.230 nan 0.000 0.413 228 L N 2.269 123.396 121.223 -0.160 0.000 2.341 228 L HA 0.468 4.809 4.340 0.002 0.000 0.278 228 L C -0.592 176.161 176.870 -0.194 0.000 1.005 228 L CA -0.136 54.615 54.840 -0.148 0.000 0.818 228 L CB 1.381 43.342 42.059 -0.163 0.000 1.259 228 L HN 0.516 nan 8.230 nan 0.000 0.418 229 K N 7.210 127.540 120.400 -0.117 0.000 2.540 229 K HA 0.545 4.866 4.320 0.002 0.000 0.218 229 K C -2.764 173.807 176.600 -0.047 0.000 1.017 229 K CA -1.507 54.725 56.287 -0.092 0.000 1.029 229 K CB 0.961 33.455 32.500 -0.011 0.000 1.348 229 K HN 0.420 nan 8.250 nan 0.000 0.508 230 P HA 0.213 nan 4.420 nan 0.000 0.288 230 P C -1.265 176.135 177.300 0.168 0.000 1.297 230 P CA -0.767 62.344 63.100 0.020 0.000 0.864 230 P CB 1.005 32.691 31.700 -0.025 0.000 1.237 231 N N 0.395 119.195 118.700 0.165 0.000 2.513 231 N HA 0.193 4.934 4.740 0.002 0.000 0.274 231 N C 0.199 175.863 175.510 0.256 0.000 1.189 231 N CA -0.326 52.839 53.050 0.192 0.000 0.975 231 N CB 0.527 39.083 38.487 0.116 0.000 1.157 231 N HN 0.380 nan 8.380 nan 0.000 0.465 232 M N 0.419 120.126 119.600 0.178 0.000 2.163 232 M HA 0.135 4.616 4.480 0.002 0.000 0.305 232 M C -0.060 176.272 176.300 0.053 0.000 1.166 232 M CA -0.616 54.701 55.300 0.028 0.000 1.132 232 M CB 0.841 33.333 32.600 -0.181 0.000 1.413 232 M HN 0.222 nan 8.290 nan 0.000 0.478 233 V N 1.491 121.420 119.914 0.026 0.000 2.368 233 V HA 0.363 4.484 4.120 0.002 0.000 0.266 233 V C 0.210 176.303 176.094 -0.002 0.000 1.045 233 V CA -0.221 62.101 62.300 0.037 0.000 0.899 233 V CB 0.248 32.100 31.823 0.049 0.000 1.006 233 V HN 0.998 nan 8.190 nan 0.000 0.470 234 T N 4.065 118.625 114.554 0.009 0.000 2.841 234 T HA 0.668 5.020 4.350 0.002 0.000 0.296 234 T C -3.068 171.609 174.700 -0.039 0.000 1.166 234 T CA -2.048 60.032 62.100 -0.033 0.000 1.007 234 T CB 2.605 71.475 68.868 0.003 0.000 1.253 234 T HN 0.362 nan 8.240 nan 0.000 0.511 235 P HA 0.331 nan 4.420 nan 0.000 0.274 235 P C 0.588 177.804 177.300 -0.140 0.000 1.246 235 P CA -0.063 62.966 63.100 -0.118 0.000 0.795 235 P CB 0.137 31.811 31.700 -0.044 0.000 1.006 236 G N -0.280 108.240 108.800 -0.467 0.000 2.614 236 G HA2 -0.111 3.850 3.960 0.002 0.000 0.239 236 G HA3 -0.111 3.850 3.960 0.002 0.000 0.239 236 G C 0.885 175.694 174.900 -0.152 0.000 1.240 236 G CA 0.124 44.863 45.100 -0.602 0.000 0.842 236 G HN 0.668 nan 8.290 nan 0.000 0.584 237 H N 0.932 119.928 119.070 -0.124 0.000 2.457 237 H HA -0.017 4.540 4.556 0.002 0.000 0.297 237 H C 2.145 177.441 175.328 -0.053 0.000 1.092 237 H CA 2.099 58.114 56.048 -0.055 0.000 1.309 237 H CB 0.238 29.987 29.762 -0.022 0.000 1.382 237 H HN 0.452 nan 8.280 nan 0.000 0.535 238 A N -0.693 122.066 122.820 -0.102 0.000 2.630 238 A HA 0.241 4.562 4.320 0.002 0.000 0.290 238 A C 0.186 177.710 177.584 -0.099 0.000 1.267 238 A CA -0.085 51.876 52.037 -0.128 0.000 0.950 238 A CB -0.989 17.977 19.000 -0.056 0.000 1.144 238 A HN 0.447 nan 8.150 nan 0.000 0.527 239 C N 0.344 119.581 119.300 -0.105 0.000 2.632 239 C HA 0.338 4.799 4.460 0.002 0.000 0.415 239 C C 2.052 177.021 174.990 -0.036 0.000 1.332 239 C CA 0.851 59.833 59.018 -0.061 0.000 1.874 239 C CB -0.413 27.309 27.740 -0.029 0.000 2.596 239 C HN 0.657 nan 8.230 nan 0.000 0.590 240 T N 2.920 117.457 114.554 -0.029 0.000 2.777 240 T HA -0.124 4.227 4.350 0.002 0.000 0.266 240 T C 0.847 175.516 174.700 -0.052 0.000 1.040 240 T CA 1.144 63.220 62.100 -0.039 0.000 1.141 240 T CB -0.187 68.660 68.868 -0.034 0.000 0.868 240 T HN 0.842 nan 8.240 nan 0.000 0.444 241 Q N 1.437 121.209 119.800 -0.046 0.000 2.352 241 Q HA 0.114 4.455 4.340 0.002 0.000 0.260 241 Q C -0.713 175.177 176.000 -0.184 0.000 0.976 241 Q CA -0.002 55.714 55.803 -0.146 0.000 0.881 241 Q CB 0.450 29.084 28.738 -0.173 0.000 1.235 241 Q HN 0.026 nan 8.270 nan 0.000 0.419 242 K N 2.838 123.047 120.400 -0.318 0.000 2.203 242 K HA 0.410 4.732 4.320 0.002 0.000 0.251 242 K C -1.299 175.032 176.600 -0.448 0.000 0.944 242 K CA -0.464 55.691 56.287 -0.222 0.000 0.829 242 K CB 1.251 33.673 32.500 -0.131 0.000 1.125 242 K HN 0.479 nan 8.250 nan 0.000 0.430 243 Y N -1.047 119.222 120.300 -0.052 0.000 2.605 243 Y HA 0.303 4.854 4.550 0.002 0.000 0.343 243 Y C 0.777 176.621 175.900 -0.094 0.000 1.036 243 Y CA -0.924 57.151 58.100 -0.042 0.000 1.065 243 Y CB 1.717 40.174 38.460 -0.005 0.000 1.288 243 Y HN 0.617 nan 8.280 nan 0.000 0.481 244 S N -0.664 115.088 115.700 0.087 0.000 2.693 244 S HA 0.261 4.732 4.470 0.002 0.000 0.276 244 S C 0.485 175.056 174.600 -0.048 0.000 1.192 244 S CA -0.549 57.620 58.200 -0.052 0.000 0.994 244 S CB 0.664 63.870 63.200 0.009 0.000 1.012 244 S HN 0.741 nan 8.310 nan 0.000 0.550 245 H N 0.697 119.807 119.070 0.066 0.000 2.387 245 H HA -0.008 4.549 4.556 0.002 0.000 0.299 245 H C 1.694 177.042 175.328 0.034 0.000 1.090 245 H CA 1.860 57.933 56.048 0.043 0.000 1.332 245 H CB -0.306 29.475 29.762 0.033 0.000 1.386 245 H HN 0.688 nan 8.280 nan 0.000 0.516 246 E N 0.918 121.208 120.200 0.150 0.000 2.110 246 E HA -0.115 4.236 4.350 0.002 0.000 0.193 246 E C 2.193 178.833 176.600 0.068 0.000 0.988 246 E CA 0.807 57.261 56.400 0.090 0.000 0.804 246 E CB -0.057 29.691 29.700 0.079 0.000 0.745 246 E HN 0.606 nan 8.360 nan 0.000 0.458 247 E N 0.072 120.344 120.200 0.119 0.000 2.072 247 E HA -0.098 4.253 4.350 0.002 0.000 0.190 247 E C 2.147 178.806 176.600 0.099 0.000 0.982 247 E CA 0.718 57.230 56.400 0.187 0.000 0.803 247 E CB -0.137 29.746 29.700 0.306 0.000 0.755 247 E HN 0.250 nan 8.360 nan 0.000 0.453 248 I N 1.376 121.987 120.570 0.069 0.000 2.208 248 I HA -0.291 3.880 4.170 0.002 0.000 0.245 248 I C 2.572 178.676 176.117 -0.023 0.000 1.097 248 I CA 1.014 62.323 61.300 0.014 0.000 1.363 248 I CB -0.300 37.719 38.000 0.032 0.000 1.051 248 I HN 0.090 nan 8.210 nan 0.000 0.413 249 A N 0.157 122.967 122.820 -0.016 0.000 1.902 249 A HA -0.268 4.053 4.320 0.002 0.000 0.217 249 A C 2.254 179.783 177.584 -0.092 0.000 1.181 249 A CA 1.928 53.939 52.037 -0.044 0.000 0.623 249 A CB -0.553 18.440 19.000 -0.012 0.000 0.818 249 A HN 0.390 nan 8.150 nan 0.000 0.443 250 M N 0.093 119.583 119.600 -0.183 0.000 2.132 250 M HA 0.055 4.536 4.480 0.002 0.000 0.263 250 M C 2.120 178.143 176.300 -0.461 0.000 1.065 250 M CA 1.639 56.699 55.300 -0.399 0.000 1.122 250 M CB -0.597 31.583 32.600 -0.700 0.000 1.365 250 M HN 0.355 nan 8.290 nan 0.000 0.411 251 A N -1.258 121.369 122.820 -0.322 0.000 1.898 251 A HA -0.116 4.205 4.320 0.002 0.000 0.216 251 A C 2.172 179.758 177.584 0.004 0.000 1.181 251 A CA 2.179 54.189 52.037 -0.045 0.000 0.620 251 A CB -1.306 17.780 19.000 0.144 0.000 0.819 251 A HN 0.552 nan 8.150 nan 0.000 0.442 252 T N -0.376 114.173 114.554 -0.009 0.000 2.701 252 T HA -0.101 4.250 4.350 0.002 0.000 0.263 252 T C 1.891 176.646 174.700 0.092 0.000 1.040 252 T CA 1.618 63.744 62.100 0.044 0.000 1.147 252 T CB -0.442 68.420 68.868 -0.009 0.000 0.865 252 T HN 0.136 nan 8.240 nan 0.000 0.426 253 V N 1.631 121.587 119.914 0.070 0.000 2.427 253 V HA -0.170 3.952 4.120 0.002 0.000 0.248 253 V C 2.788 178.955 176.094 0.121 0.000 1.051 253 V CA 1.897 64.278 62.300 0.136 0.000 1.048 253 V CB -1.130 30.752 31.823 0.100 0.000 0.666 253 V HN 0.532 nan 8.190 nan 0.000 0.456 254 T N 0.417 114.994 114.554 0.038 0.000 2.746 254 T HA -0.141 4.210 4.350 0.002 0.000 0.267 254 T C 2.081 176.836 174.700 0.092 0.000 1.039 254 T CA 1.591 63.721 62.100 0.051 0.000 1.142 254 T CB -0.391 68.486 68.868 0.014 0.000 0.866 254 T HN 0.569 nan 8.240 nan 0.000 0.444 255 A N 1.206 124.079 122.820 0.088 0.000 1.902 255 A HA 0.013 4.334 4.320 0.002 0.000 0.217 255 A C 2.284 179.912 177.584 0.074 0.000 1.181 255 A CA 1.202 53.288 52.037 0.082 0.000 0.623 255 A CB -0.808 18.239 19.000 0.078 0.000 0.818 255 A HN 0.480 nan 8.150 nan 0.000 0.443 256 L N -1.344 119.928 121.223 0.081 0.000 2.093 256 L HA -0.137 4.204 4.340 0.002 0.000 0.208 256 L C 2.785 179.774 176.870 0.198 0.000 1.085 256 L CA 1.274 56.122 54.840 0.013 0.000 0.755 256 L CB -0.435 41.545 42.059 -0.131 0.000 0.904 256 L HN 0.319 nan 8.230 nan 0.000 0.435 257 R N -0.020 120.668 120.500 0.313 0.000 2.152 257 R HA -0.092 4.249 4.340 0.002 0.000 0.232 257 R C 2.045 178.447 176.300 0.170 0.000 1.117 257 R CA 0.961 57.244 56.100 0.306 0.000 0.981 257 R CB -0.107 30.299 30.300 0.177 0.000 0.870 257 R HN 0.325 nan 8.270 nan 0.000 0.451 258 R N -0.550 120.021 120.500 0.118 0.000 2.310 258 R HA 0.026 4.367 4.340 0.002 0.000 0.202 258 R C 1.066 177.399 176.300 0.054 0.000 0.933 258 R CA 1.267 57.413 56.100 0.076 0.000 1.054 258 R CB 0.525 30.865 30.300 0.067 0.000 0.985 258 R HN 0.305 nan 8.270 nan 0.000 0.489 259 T N -5.358 109.225 114.554 0.049 0.000 3.100 259 T HA 0.140 4.492 4.350 0.002 0.000 0.255 259 T C 0.331 174.970 174.700 -0.101 0.000 0.893 259 T CA -0.312 61.796 62.100 0.013 0.000 0.882 259 T CB 0.347 69.242 68.868 0.045 0.000 1.266 259 T HN -0.161 nan 8.240 nan 0.000 0.528 260 V N 4.234 124.068 119.914 -0.134 0.000 2.348 260 V HA 0.432 4.553 4.120 0.002 0.000 0.270 260 V C -2.554 173.481 176.094 -0.097 0.000 1.037 260 V CA -2.029 60.035 62.300 -0.393 0.000 0.872 260 V CB 0.629 32.115 31.823 -0.562 0.000 1.002 260 V HN 0.211 nan 8.190 nan 0.000 0.464 261 P HA 0.134 nan 4.420 nan 0.000 0.266 261 P C -2.026 175.345 177.300 0.118 0.000 1.195 261 P CA -1.010 62.044 63.100 -0.076 0.000 0.768 261 P CB 0.186 31.789 31.700 -0.163 0.000 0.838 262 P HA -0.200 nan 4.420 nan 0.000 0.220 262 P C 1.098 178.431 177.300 0.054 0.000 1.144 262 P CA 1.520 64.626 63.100 0.010 0.000 0.800 262 P CB -0.237 31.402 31.700 -0.101 0.000 0.772 263 A N -0.792 122.043 122.820 0.024 0.000 2.019 263 A HA -0.065 4.256 4.320 0.002 0.000 0.219 263 A C 1.070 178.642 177.584 -0.020 0.000 1.164 263 A CA 0.679 52.711 52.037 -0.008 0.000 0.644 263 A CB -1.240 17.740 19.000 -0.032 0.000 0.805 263 A HN 0.036 nan 8.150 nan 0.000 0.449 264 V N 1.334 121.258 119.914 0.016 0.000 2.493 264 V HA -0.017 4.104 4.120 0.002 0.000 0.292 264 V C 1.668 177.761 176.094 -0.002 0.000 1.016 264 V CA 0.895 63.176 62.300 -0.031 0.000 1.097 264 V CB 0.495 32.254 31.823 -0.106 0.000 0.947 264 V HN 0.552 nan 8.190 nan 0.000 0.479 265 T N 3.707 118.180 114.554 -0.135 0.000 2.788 265 T HA 0.089 4.440 4.350 0.002 0.000 0.268 265 T C 0.765 175.362 174.700 -0.171 0.000 1.044 265 T CA 1.485 63.438 62.100 -0.244 0.000 1.139 265 T CB -0.031 68.538 68.868 -0.499 0.000 0.867 265 T HN 0.987 nan 8.240 nan 0.000 0.454 266 G N -0.674 108.027 108.800 -0.165 0.000 2.576 266 G HA2 0.508 4.469 3.960 0.002 0.000 0.290 266 G HA3 0.508 4.469 3.960 0.002 0.000 0.290 266 G C -2.103 172.647 174.900 -0.250 0.000 1.442 266 G CA -0.663 44.344 45.100 -0.155 0.000 0.792 266 G HN 0.069 nan 8.290 nan 0.000 0.491 267 V N 1.130 120.867 119.914 -0.295 0.000 2.407 267 V HA 0.595 4.716 4.120 0.002 0.000 0.291 267 V C 0.110 175.923 176.094 -0.469 0.000 1.018 267 V CA -0.438 61.581 62.300 -0.469 0.000 0.842 267 V CB 1.461 32.870 31.823 -0.690 0.000 0.996 267 V HN 1.091 nan 8.190 nan 0.000 0.426 268 T N 1.841 116.157 114.554 -0.396 0.000 2.929 268 T HA 0.582 4.933 4.350 0.002 0.000 0.331 268 T C -0.392 174.198 174.700 -0.183 0.000 1.120 268 T CA -0.382 61.548 62.100 -0.283 0.000 0.973 268 T CB -0.267 68.458 68.868 -0.240 0.000 1.036 268 T HN 0.131 nan 8.240 nan 0.000 0.502 269 F N 3.329 123.280 119.950 0.002 0.000 2.602 269 F HA 0.328 4.856 4.527 0.002 0.000 0.367 269 F C 0.800 176.741 175.800 0.234 0.000 1.126 269 F CA -1.089 56.976 58.000 0.109 0.000 1.321 269 F CB 0.265 39.366 39.000 0.169 0.000 1.094 269 F HN 0.568 nan 8.300 nan 0.000 0.594 270 L N 0.468 121.946 121.223 0.424 0.000 2.357 270 L HA 0.516 4.858 4.340 0.002 0.000 0.273 270 L C 0.872 177.924 176.870 0.302 0.000 1.080 270 L CA -0.283 54.763 54.840 0.344 0.000 0.803 270 L CB 1.023 43.199 42.059 0.195 0.000 1.174 270 L HN 0.595 nan 8.230 nan 0.000 0.443 271 S N 0.690 116.482 115.700 0.153 0.000 2.387 271 S HA 0.115 4.587 4.470 0.002 0.000 0.226 271 S C 1.440 175.998 174.600 -0.070 0.000 1.026 271 S CA 0.278 58.376 58.200 -0.169 0.000 0.972 271 S CB -1.143 61.801 63.200 -0.426 0.000 0.814 271 S HN 1.802 nan 8.310 nan 0.000 0.477 272 G N 1.269 110.062 108.800 -0.010 0.000 2.338 272 G HA2 0.137 4.098 3.960 0.002 0.000 0.296 272 G HA3 0.137 4.098 3.960 0.002 0.000 0.296 272 G C 1.022 175.892 174.900 -0.050 0.000 1.040 272 G CA 0.489 45.581 45.100 -0.012 0.000 1.004 272 G HN 1.808 nan 8.290 nan 0.000 0.509 273 G N -1.938 106.822 108.800 -0.066 0.000 2.176 273 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 273 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 273 G C 0.449 175.308 174.900 -0.067 0.000 0.979 273 G CA 0.941 45.994 45.100 -0.079 0.000 0.641 273 G HN 1.153 nan 8.290 nan 0.000 0.530 274 Q N 1.032 120.783 119.800 -0.082 0.000 2.394 274 Q HA 0.499 4.840 4.340 0.002 0.000 0.248 274 Q C 1.198 177.145 176.000 -0.088 0.000 0.992 274 Q CA 0.318 56.077 55.803 -0.073 0.000 0.888 274 Q CB 0.919 29.591 28.738 -0.110 0.000 1.257 274 Q HN 0.695 nan 8.270 nan 0.000 0.462 275 S N 0.786 116.457 115.700 -0.049 0.000 2.606 275 S HA -0.002 4.469 4.470 0.002 0.000 0.257 275 S C 0.727 175.278 174.600 -0.082 0.000 1.327 275 S CA -0.360 57.815 58.200 -0.042 0.000 0.984 275 S CB 0.706 63.902 63.200 -0.006 0.000 0.941 275 S HN 0.671 nan 8.310 nan 0.000 0.576 276 E N 0.350 120.515 120.200 -0.059 0.000 2.051 276 E HA -0.184 4.167 4.350 0.002 0.000 0.192 276 E C 1.909 178.462 176.600 -0.078 0.000 0.991 276 E CA 1.425 57.780 56.400 -0.075 0.000 0.799 276 E CB -0.192 29.491 29.700 -0.029 0.000 0.748 276 E HN 0.798 nan 8.360 nan 0.000 0.449 277 E N 1.294 121.477 120.200 -0.029 0.000 2.072 277 E HA -0.196 4.155 4.350 0.002 0.000 0.191 277 E C 1.880 178.469 176.600 -0.018 0.000 0.985 277 E CA 1.243 57.646 56.400 0.004 0.000 0.801 277 E CB -0.021 29.706 29.700 0.046 0.000 0.750 277 E HN 0.256 nan 8.360 nan 0.000 0.452 278 E N -0.336 119.853 120.200 -0.020 0.000 2.058 278 E HA -0.243 4.108 4.350 0.002 0.000 0.194 278 E C 1.925 178.481 176.600 -0.073 0.000 0.997 278 E CA 1.255 57.647 56.400 -0.013 0.000 0.801 278 E CB -0.269 29.445 29.700 0.025 0.000 0.746 278 E HN 0.303 nan 8.360 nan 0.000 0.450 279 A N 0.329 123.066 122.820 -0.138 0.000 1.978 279 A HA -0.164 4.157 4.320 0.002 0.000 0.220 279 A C 2.331 179.864 177.584 -0.085 0.000 1.170 279 A CA 1.886 53.791 52.037 -0.220 0.000 0.636 279 A CB -0.418 18.237 19.000 -0.575 0.000 0.810 279 A HN 0.291 nan 8.150 nan 0.000 0.448 280 S N -0.426 115.205 115.700 -0.116 0.000 2.395 280 S HA 0.024 4.495 4.470 0.002 0.000 0.225 280 S C 1.763 176.298 174.600 -0.109 0.000 1.027 280 S CA 1.109 59.195 58.200 -0.189 0.000 0.965 280 S CB -0.367 62.546 63.200 -0.479 0.000 0.812 280 S HN 0.555 nan 8.310 nan 0.000 0.482 281 I N 2.184 122.716 120.570 -0.064 0.000 2.315 281 I HA -0.155 4.016 4.170 0.002 0.000 0.248 281 I C 2.044 178.053 176.117 -0.180 0.000 1.117 281 I CA 0.794 62.031 61.300 -0.105 0.000 1.404 281 I CB -0.379 37.425 38.000 -0.327 0.000 1.071 281 I HN 0.231 nan 8.210 nan 0.000 0.419 282 N N 0.837 119.446 118.700 -0.151 0.000 2.142 282 N HA -0.145 4.596 4.740 0.002 0.000 0.186 282 N C 1.845 177.314 175.510 -0.069 0.000 1.023 282 N CA 1.090 54.093 53.050 -0.078 0.000 0.852 282 N CB -0.342 38.120 38.487 -0.041 0.000 0.998 282 N HN 0.208 nan 8.380 nan 0.000 0.424 283 L N 1.645 122.846 121.223 -0.036 0.000 2.083 283 L HA -0.078 4.263 4.340 0.002 0.000 0.209 283 L C 1.787 178.675 176.870 0.030 0.000 1.083 283 L CA 1.577 56.420 54.840 0.005 0.000 0.752 283 L CB -0.891 41.230 42.059 0.104 0.000 0.899 283 L HN 0.097 nan 8.230 nan 0.000 0.433 284 N N -0.344 118.373 118.700 0.029 0.000 2.142 284 N HA -0.142 4.599 4.740 0.002 0.000 0.186 284 N C 1.806 177.343 175.510 0.045 0.000 1.023 284 N CA 1.506 54.594 53.050 0.063 0.000 0.852 284 N CB -0.196 38.366 38.487 0.125 0.000 0.998 284 N HN 0.446 nan 8.380 nan 0.000 0.424 285 A N 0.364 123.195 122.820 0.019 0.000 1.930 285 A HA -0.008 4.313 4.320 0.002 0.000 0.217 285 A C 2.265 179.862 177.584 0.022 0.000 1.175 285 A CA 0.878 52.930 52.037 0.025 0.000 0.627 285 A CB -0.684 18.338 19.000 0.038 0.000 0.815 285 A HN 0.402 nan 8.150 nan 0.000 0.443 286 I N 0.086 120.661 120.570 0.008 0.000 2.226 286 I HA -0.257 3.914 4.170 0.002 0.000 0.245 286 I C 2.016 178.176 176.117 0.072 0.000 1.100 286 I CA 1.161 62.474 61.300 0.021 0.000 1.374 286 I CB -0.361 37.624 38.000 -0.024 0.000 1.057 286 I HN 0.371 nan 8.210 nan 0.000 0.413 287 N N 0.804 119.551 118.700 0.079 0.000 2.409 287 N HA -0.096 4.645 4.740 0.002 0.000 0.179 287 N C 1.387 176.931 175.510 0.057 0.000 1.032 287 N CA 0.864 53.965 53.050 0.085 0.000 0.898 287 N CB 0.089 38.630 38.487 0.090 0.000 0.971 287 N HN 0.429 nan 8.380 nan 0.000 0.441 288 K N 0.211 120.638 120.400 0.044 0.000 2.404 288 K HA 0.098 4.420 4.320 0.002 0.000 0.194 288 K C 0.444 177.056 176.600 0.021 0.000 1.023 288 K CA -0.241 56.065 56.287 0.031 0.000 1.094 288 K CB 0.316 32.834 32.500 0.029 0.000 0.841 288 K HN 0.027 nan 8.250 nan 0.000 0.523 289 C N 4.231 123.543 119.300 0.021 0.000 2.590 289 C HA 0.052 4.513 4.460 0.002 0.000 0.411 289 C C -1.440 173.549 174.990 -0.002 0.000 1.420 289 C CA -1.579 57.441 59.018 0.003 0.000 1.643 289 C CB -0.001 27.741 27.740 0.003 0.000 2.528 289 C HN 0.325 nan 8.230 nan 0.000 0.606 290 P HA 0.142 nan 4.420 nan 0.000 0.249 290 P C -0.627 176.657 177.300 -0.026 0.000 1.686 290 P CA 0.762 63.853 63.100 -0.016 0.000 0.873 290 P CB -0.392 31.299 31.700 -0.014 0.000 1.828 291 L N -0.104 121.103 121.223 -0.025 0.000 2.350 291 L HA 0.430 4.771 4.340 0.002 0.000 0.260 291 L C 0.026 176.870 176.870 -0.044 0.000 1.015 291 L CA -1.624 53.196 54.840 -0.034 0.000 0.821 291 L CB 2.144 44.185 42.059 -0.029 0.000 1.370 291 L HN -0.135 nan 8.230 nan 0.000 0.416 292 L N 2.186 123.367 121.223 -0.071 0.000 2.410 292 L HA 0.205 4.546 4.340 0.002 0.000 0.273 292 L C -0.650 176.099 176.870 -0.202 0.000 1.144 292 L CA 0.361 55.129 54.840 -0.120 0.000 0.863 292 L CB 0.152 42.134 42.059 -0.128 0.000 1.140 292 L HN 0.389 nan 8.230 nan 0.000 0.463 293 K N 6.978 127.232 120.400 -0.243 0.000 2.464 293 K HA 0.403 4.724 4.320 0.002 0.000 0.252 293 K C -1.797 174.430 176.600 -0.622 0.000 1.000 293 K CA -1.160 54.864 56.287 -0.439 0.000 0.951 293 K CB 1.145 33.611 32.500 -0.057 0.000 1.183 293 K HN 0.412 nan 8.250 nan 0.000 0.445 294 P HA -0.052 nan 4.420 nan 0.000 0.247 294 P C -0.871 176.007 177.300 -0.704 0.000 1.225 294 P CA 0.311 62.889 63.100 -0.869 0.000 0.768 294 P CB 0.183 31.363 31.700 -0.866 0.000 1.020 295 W N -0.758 120.507 121.300 -0.059 0.000 3.031 295 W HA 0.670 5.331 4.660 0.002 0.000 0.337 295 W C -0.670 175.805 176.519 -0.073 0.000 1.187 295 W CA -1.708 55.587 57.345 -0.083 0.000 1.166 295 W CB 0.927 30.317 29.460 -0.115 0.000 1.437 295 W HN -0.233 nan 8.180 nan 0.000 0.551 296 A N 2.205 125.133 122.820 0.180 0.000 2.477 296 A HA 0.506 4.827 4.320 0.002 0.000 0.246 296 A C -0.586 177.052 177.584 0.089 0.000 1.078 296 A CA -0.024 52.065 52.037 0.085 0.000 0.770 296 A CB 0.201 19.195 19.000 -0.010 0.000 1.011 296 A HN 0.631 nan 8.150 nan 0.000 0.494 297 L N 3.375 124.667 121.223 0.115 0.000 2.337 297 L HA 0.383 4.725 4.340 0.002 0.000 0.269 297 L C 0.530 177.486 176.870 0.143 0.000 1.018 297 L CA -0.153 54.774 54.840 0.144 0.000 0.876 297 L CB 1.151 43.390 42.059 0.300 0.000 1.236 297 L HN 0.893 nan 8.230 nan 0.000 0.436 298 T N 1.590 116.164 114.554 0.033 0.000 2.678 298 T HA 0.689 5.040 4.350 0.002 0.000 0.260 298 T C -0.932 173.790 174.700 0.037 0.000 0.932 298 T CA -0.350 61.758 62.100 0.013 0.000 1.043 298 T CB 1.095 69.834 68.868 -0.215 0.000 1.413 298 T HN 0.220 nan 8.240 nan 0.000 0.568 299 F N -0.165 119.653 119.950 -0.220 0.000 2.579 299 F HA 0.832 5.360 4.527 0.002 0.000 0.324 299 F C -0.097 175.475 175.800 -0.379 0.000 1.058 299 F CA -1.135 56.573 58.000 -0.488 0.000 0.944 299 F CB 1.763 40.102 39.000 -1.101 0.000 1.245 299 F HN 0.362 nan 8.300 nan 0.000 0.477 300 S N 2.024 117.629 115.700 -0.158 0.000 2.386 300 S HA 0.434 4.905 4.470 0.002 0.000 0.152 300 S C -1.887 172.890 174.600 0.296 0.000 1.511 300 S CA -0.397 57.816 58.200 0.022 0.000 1.246 300 S CB -0.578 62.634 63.200 0.020 0.000 1.338 300 S HN 0.521 nan 8.310 nan 0.000 0.409 301 Y N 0.831 121.292 120.300 0.269 0.000 2.387 301 Y HA 0.704 5.255 4.550 0.002 0.000 0.330 301 Y C 1.230 177.207 175.900 0.127 0.000 1.133 301 Y CA -0.727 57.478 58.100 0.176 0.000 1.152 301 Y CB 1.161 39.709 38.460 0.145 0.000 1.215 301 Y HN 0.455 nan 8.280 nan 0.000 0.466 302 G N 1.486 110.431 108.800 0.242 0.000 2.571 302 G HA2 0.039 4.001 3.960 0.002 0.000 0.225 302 G HA3 0.039 4.001 3.960 0.002 0.000 0.225 302 G C 1.240 176.207 174.900 0.113 0.000 1.731 302 G CA -0.239 44.944 45.100 0.139 0.000 0.858 302 G HN 0.541 nan 8.290 nan 0.000 0.611 303 R N 0.619 121.160 120.500 0.068 0.000 2.152 303 R HA 0.065 4.406 4.340 0.002 0.000 0.232 303 R C 2.575 178.896 176.300 0.034 0.000 1.117 303 R CA 0.918 57.049 56.100 0.051 0.000 0.981 303 R CB -0.230 30.082 30.300 0.020 0.000 0.870 303 R HN 0.333 nan 8.270 nan 0.000 0.451 304 A N 0.126 122.941 122.820 -0.008 0.000 2.248 304 A HA -0.018 4.303 4.320 0.002 0.000 0.210 304 A C 1.651 179.260 177.584 0.041 0.000 1.174 304 A CA 0.873 52.863 52.037 -0.078 0.000 0.750 304 A CB -0.042 18.730 19.000 -0.380 0.000 0.780 304 A HN 0.239 nan 8.150 nan 0.000 0.478 305 L N -2.818 118.483 121.223 0.129 0.000 2.840 305 L HA 0.113 4.454 4.340 0.002 0.000 0.249 305 L C 2.034 179.029 176.870 0.208 0.000 1.119 305 L CA 0.319 55.272 54.840 0.189 0.000 0.930 305 L CB 0.258 42.484 42.059 0.279 0.000 1.295 305 L HN 0.348 nan 8.230 nan 0.000 0.534 306 Q N -0.582 119.306 119.800 0.147 0.000 2.316 306 Q HA 0.217 4.558 4.340 0.002 0.000 0.235 306 Q C 2.185 178.278 176.000 0.155 0.000 0.863 306 Q CA 0.581 56.475 55.803 0.152 0.000 0.939 306 Q CB 0.572 29.406 28.738 0.159 0.000 1.108 306 Q HN 0.391 nan 8.270 nan 0.000 0.522 307 A N 1.236 124.120 122.820 0.108 0.000 1.881 307 A HA -0.298 4.023 4.320 0.002 0.000 0.219 307 A C 2.225 179.865 177.584 0.093 0.000 1.215 307 A CA 2.379 54.465 52.037 0.082 0.000 0.648 307 A CB -0.879 18.149 19.000 0.047 0.000 0.832 307 A HN 0.270 nan 8.150 nan 0.000 0.455 308 S N -0.626 115.130 115.700 0.094 0.000 2.368 308 S HA 0.027 4.498 4.470 0.002 0.000 0.224 308 S C 2.322 177.002 174.600 0.133 0.000 1.029 308 S CA 1.185 59.442 58.200 0.096 0.000 0.988 308 S CB -0.528 62.721 63.200 0.082 0.000 0.838 308 S HN 0.852 nan 8.310 nan 0.000 0.462 309 A N 1.384 124.304 122.820 0.166 0.000 1.908 309 A HA -0.081 4.241 4.320 0.002 0.000 0.218 309 A C 2.127 179.873 177.584 0.270 0.000 1.181 309 A CA 1.479 53.639 52.037 0.205 0.000 0.627 309 A CB -0.768 18.352 19.000 0.199 0.000 0.818 309 A HN 0.429 nan 8.150 nan 0.000 0.445 310 L N -0.131 121.249 121.223 0.263 0.000 2.046 310 L HA -0.156 4.185 4.340 0.002 0.000 0.208 310 L C 2.326 179.314 176.870 0.198 0.000 1.077 310 L CA 2.676 57.656 54.840 0.233 0.000 0.747 310 L CB -0.438 41.673 42.059 0.087 0.000 0.896 310 L HN 0.462 nan 8.230 nan 0.000 0.432 311 K N -0.796 119.683 120.400 0.132 0.000 2.025 311 K HA -0.139 4.183 4.320 0.002 0.000 0.207 311 K C 2.035 178.697 176.600 0.103 0.000 1.049 311 K CA 1.238 57.574 56.287 0.082 0.000 0.933 311 K CB -0.282 32.254 32.500 0.059 0.000 0.714 311 K HN 0.430 nan 8.250 nan 0.000 0.438 312 A N 0.764 123.670 122.820 0.144 0.000 1.940 312 A HA -0.208 4.113 4.320 0.002 0.000 0.219 312 A C 1.889 179.603 177.584 0.216 0.000 1.176 312 A CA 1.587 53.715 52.037 0.151 0.000 0.631 312 A CB -1.057 18.035 19.000 0.154 0.000 0.814 312 A HN 0.734 nan 8.150 nan 0.000 0.446 313 W N 0.190 121.533 121.300 0.071 0.000 2.354 313 W HA 0.062 4.723 4.660 0.002 0.000 0.315 313 W C 1.685 178.239 176.519 0.058 0.000 1.206 313 W CA 2.074 59.475 57.345 0.092 0.000 1.290 313 W CB -0.794 28.743 29.460 0.128 0.000 1.152 313 W HN 0.746 nan 8.180 nan 0.000 0.489 314 G N -0.266 108.454 108.800 -0.133 0.000 2.212 314 G HA2 -0.145 3.816 3.960 0.002 0.000 0.267 314 G HA3 -0.145 3.816 3.960 0.002 0.000 0.267 314 G C 1.311 175.795 174.900 -0.694 0.000 1.002 314 G CA 1.301 46.202 45.100 -0.332 0.000 0.729 314 G HN 1.601 nan 8.290 nan 0.000 0.517 315 G N -1.581 106.262 108.800 -1.596 0.000 2.159 315 G HA2 -0.267 3.694 3.960 0.002 0.000 0.256 315 G HA3 -0.267 3.694 3.960 0.002 0.000 0.256 315 G C 0.197 174.599 174.900 -0.831 0.000 0.977 315 G CA 1.065 45.178 45.100 -1.645 0.000 0.652 315 G HN 1.061 nan 8.290 nan 0.000 0.531 316 K N 0.163 120.215 120.400 -0.581 0.000 2.293 316 K HA 0.403 4.724 4.320 0.002 0.000 0.267 316 K C 1.082 177.772 176.600 0.149 0.000 1.010 316 K CA -0.531 55.668 56.287 -0.147 0.000 0.875 316 K CB 1.759 34.205 32.500 -0.090 0.000 1.106 316 K HN 0.121 nan 8.250 nan 0.000 0.450 317 K N 2.057 122.543 120.400 0.144 0.000 2.281 317 K HA -0.194 4.127 4.320 0.002 0.000 0.203 317 K C 0.357 177.114 176.600 0.261 0.000 1.046 317 K CA 1.622 58.063 56.287 0.256 0.000 0.938 317 K CB 0.305 32.820 32.500 0.025 0.000 0.737 317 K HN 0.453 nan 8.250 nan 0.000 0.458 318 E N 0.193 120.491 120.200 0.163 0.000 2.482 318 E HA -0.049 4.302 4.350 0.002 0.000 0.196 318 E C 0.227 176.922 176.600 0.158 0.000 1.047 318 E CA 0.466 56.946 56.400 0.133 0.000 0.869 318 E CB 0.158 29.904 29.700 0.077 0.000 0.836 318 E HN 0.263 nan 8.360 nan 0.000 0.520 319 N N 0.285 119.124 118.700 0.231 0.000 2.275 319 N HA 0.066 4.807 4.740 0.002 0.000 0.236 319 N C 0.860 176.545 175.510 0.292 0.000 1.154 319 N CA -0.067 53.126 53.050 0.237 0.000 0.866 319 N CB 0.603 39.229 38.487 0.232 0.000 1.093 319 N HN 0.118 nan 8.380 nan 0.000 0.515 320 L N 1.510 122.901 121.223 0.280 0.000 1.989 320 L HA -0.095 4.246 4.340 0.002 0.000 0.211 320 L C 2.245 179.182 176.870 0.113 0.000 1.071 320 L CA 1.942 56.901 54.840 0.198 0.000 0.749 320 L CB -0.272 41.896 42.059 0.183 0.000 0.890 320 L HN 0.038 nan 8.230 nan 0.000 0.431 321 K N -0.747 119.718 120.400 0.107 0.000 2.057 321 K HA -0.154 4.167 4.320 0.002 0.000 0.207 321 K C 1.968 178.619 176.600 0.085 0.000 1.049 321 K CA 1.313 57.648 56.287 0.079 0.000 0.931 321 K CB -0.257 32.285 32.500 0.071 0.000 0.714 321 K HN 0.453 nan 8.250 nan 0.000 0.440 322 A N 1.129 124.012 122.820 0.105 0.000 1.902 322 A HA -0.096 4.225 4.320 0.002 0.000 0.217 322 A C 2.345 180.000 177.584 0.119 0.000 1.181 322 A CA 1.868 53.967 52.037 0.104 0.000 0.623 322 A CB -0.839 18.227 19.000 0.109 0.000 0.818 322 A HN 0.497 nan 8.150 nan 0.000 0.443 323 A N -0.545 122.367 122.820 0.153 0.000 1.858 323 A HA -0.228 4.093 4.320 0.002 0.000 0.216 323 A C 2.117 179.777 177.584 0.127 0.000 1.190 323 A CA 1.684 53.821 52.037 0.167 0.000 0.617 323 A CB -0.719 18.411 19.000 0.216 0.000 0.827 323 A HN 0.644 nan 8.150 nan 0.000 0.443 324 Q N -1.098 118.754 119.800 0.088 0.000 2.181 324 Q HA -0.237 4.104 4.340 0.002 0.000 0.205 324 Q C 2.011 178.084 176.000 0.121 0.000 0.980 324 Q CA 1.539 57.405 55.803 0.104 0.000 0.862 324 Q CB -0.170 28.601 28.738 0.055 0.000 0.905 324 Q HN 0.693 nan 8.270 nan 0.000 0.429 325 E N 0.858 121.110 120.200 0.086 0.000 2.110 325 E HA -0.183 4.168 4.350 0.002 0.000 0.193 325 E C 1.710 178.345 176.600 0.059 0.000 0.988 325 E CA 1.032 57.467 56.400 0.059 0.000 0.804 325 E CB 0.131 29.864 29.700 0.054 0.000 0.745 325 E HN 0.231 nan 8.360 nan 0.000 0.458 326 E N -0.661 119.595 120.200 0.093 0.000 2.072 326 E HA -0.172 4.179 4.350 0.002 0.000 0.191 326 E C 1.920 178.586 176.600 0.109 0.000 0.985 326 E CA 0.825 57.281 56.400 0.093 0.000 0.801 326 E CB -0.580 29.188 29.700 0.114 0.000 0.750 326 E HN 0.403 nan 8.360 nan 0.000 0.452 327 Y N 1.899 122.206 120.300 0.012 0.000 2.145 327 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 327 Y C 2.226 178.117 175.900 -0.015 0.000 1.145 327 Y CA 1.090 59.186 58.100 -0.007 0.000 1.148 327 Y CB -0.590 37.849 38.460 -0.034 0.000 0.981 327 Y HN -0.199 nan 8.280 nan 0.000 0.507 328 V N 1.122 120.887 119.914 -0.248 0.000 2.392 328 V HA -0.349 3.772 4.120 0.002 0.000 0.249 328 V C 2.353 178.320 176.094 -0.213 0.000 1.059 328 V CA 2.360 64.470 62.300 -0.317 0.000 1.051 328 V CB -0.712 31.029 31.823 -0.136 0.000 0.658 328 V HN 0.352 nan 8.190 nan 0.000 0.455 329 K N -0.299 120.037 120.400 -0.106 0.000 2.063 329 K HA -0.166 4.155 4.320 0.002 0.000 0.208 329 K C 2.386 178.928 176.600 -0.096 0.000 1.048 329 K CA 1.236 57.485 56.287 -0.064 0.000 0.928 329 K CB -0.198 32.295 32.500 -0.010 0.000 0.713 329 K HN 0.294 nan 8.250 nan 0.000 0.442 330 R N 0.105 120.535 120.500 -0.116 0.000 2.153 330 R HA 0.076 4.417 4.340 0.002 0.000 0.218 330 R C 2.107 178.259 176.300 -0.247 0.000 1.072 330 R CA 0.994 57.007 56.100 -0.144 0.000 0.990 330 R CB -0.767 29.499 30.300 -0.057 0.000 0.889 330 R HN 0.200 nan 8.270 nan 0.000 0.452 331 A N 1.162 123.799 122.820 -0.305 0.000 1.898 331 A HA -0.059 4.262 4.320 0.002 0.000 0.216 331 A C 2.283 179.729 177.584 -0.231 0.000 1.181 331 A CA 1.007 52.854 52.037 -0.316 0.000 0.620 331 A CB -0.487 18.233 19.000 -0.467 0.000 0.819 331 A HN 0.177 nan 8.150 nan 0.000 0.442 332 L N -0.889 120.221 121.223 -0.187 0.000 2.093 332 L HA -0.135 4.206 4.340 0.002 0.000 0.208 332 L C 3.085 179.884 176.870 -0.119 0.000 1.085 332 L CA 0.917 55.691 54.840 -0.110 0.000 0.755 332 L CB -0.531 41.489 42.059 -0.065 0.000 0.904 332 L HN 0.426 nan 8.230 nan 0.000 0.435 333 A N 0.313 123.022 122.820 -0.185 0.000 1.902 333 A HA -0.197 4.124 4.320 0.002 0.000 0.217 333 A C 2.043 179.297 177.584 -0.550 0.000 1.181 333 A CA 1.816 53.637 52.037 -0.359 0.000 0.623 333 A CB -0.510 18.216 19.000 -0.456 0.000 0.818 333 A HN 0.449 nan 8.150 nan 0.000 0.443 334 N N -0.377 118.011 118.700 -0.521 0.000 2.354 334 N HA -0.078 4.664 4.740 0.002 0.000 0.179 334 N C 1.907 177.220 175.510 -0.329 0.000 1.021 334 N CA 1.200 53.866 53.050 -0.640 0.000 0.887 334 N CB -0.191 37.520 38.487 -1.295 0.000 0.974 334 N HN 0.473 nan 8.380 nan 0.000 0.437 335 S N 0.946 116.554 115.700 -0.154 0.000 2.383 335 S HA 0.068 4.539 4.470 0.002 0.000 0.227 335 S C 1.971 176.598 174.600 0.046 0.000 1.026 335 S CA 0.541 58.782 58.200 0.068 0.000 0.981 335 S CB -0.034 63.193 63.200 0.045 0.000 0.818 335 S HN 0.197 nan 8.310 nan 0.000 0.472 336 L N 0.808 122.034 121.223 0.006 0.000 2.109 336 L HA 0.061 4.403 4.340 0.002 0.000 0.207 336 L C 2.896 179.812 176.870 0.076 0.000 1.086 336 L CA 0.962 55.842 54.840 0.067 0.000 0.760 336 L CB -0.622 41.525 42.059 0.145 0.000 0.910 336 L HN 0.375 nan 8.230 nan 0.000 0.437 337 A N 0.219 123.038 122.820 -0.001 0.000 1.902 337 A HA -0.255 4.066 4.320 0.002 0.000 0.217 337 A C 2.320 179.946 177.584 0.070 0.000 1.181 337 A CA 1.659 53.705 52.037 0.015 0.000 0.623 337 A CB -1.174 17.746 19.000 -0.134 0.000 0.818 337 A HN 0.697 nan 8.150 nan 0.000 0.443 338 C N -1.431 117.931 119.300 0.103 0.000 2.525 338 C HA 0.210 4.671 4.460 0.002 0.000 0.279 338 C C 1.609 176.659 174.990 0.101 0.000 1.437 338 C CA 0.545 59.648 59.018 0.141 0.000 1.704 338 C CB -1.768 26.092 27.740 0.200 0.000 1.672 338 C HN 0.625 nan 8.230 nan 0.000 0.582 339 Q N 0.066 119.916 119.800 0.084 0.000 2.164 339 Q HA 0.279 4.620 4.340 0.002 0.000 0.226 339 Q C 1.378 177.416 176.000 0.063 0.000 0.813 339 Q CA 0.447 56.290 55.803 0.066 0.000 0.978 339 Q CB 0.859 29.631 28.738 0.057 0.000 1.149 339 Q HN 0.709 nan 8.270 nan 0.000 0.489 340 G N 2.341 111.185 108.800 0.074 0.000 2.198 340 G HA2 -0.298 3.663 3.960 0.002 0.000 0.257 340 G HA3 -0.298 3.663 3.960 0.002 0.000 0.257 340 G C 0.283 175.223 174.900 0.066 0.000 1.042 340 G CA 0.549 45.691 45.100 0.069 0.000 0.791 340 G HN 0.267 nan 8.290 nan 0.000 0.502 341 K N -1.032 119.419 120.400 0.086 0.000 2.506 341 K HA 0.261 4.582 4.320 0.002 0.000 0.204 341 K C 0.048 176.715 176.600 0.111 0.000 1.045 341 K CA -0.596 55.736 56.287 0.074 0.000 1.074 341 K CB 0.890 33.426 32.500 0.060 0.000 0.842 341 K HN 0.366 nan 8.250 nan 0.000 0.514 342 Y N 1.267 121.559 120.300 -0.013 0.000 2.308 342 Y HA 0.258 4.809 4.550 0.002 0.000 0.329 342 Y C -0.581 175.303 175.900 -0.026 0.000 1.111 342 Y CA -0.079 58.007 58.100 -0.024 0.000 1.179 342 Y CB 1.396 39.835 38.460 -0.034 0.000 1.201 342 Y HN -0.166 nan 8.280 nan 0.000 0.483 343 T N 8.740 122.849 114.554 -0.742 0.000 3.078 343 T HA 0.214 4.565 4.350 0.002 0.000 0.328 343 T C -1.990 172.239 174.700 -0.785 0.000 0.987 343 T CA -0.913 60.833 62.100 -0.590 0.000 1.049 343 T CB 1.444 70.151 68.868 -0.269 0.000 1.011 343 T HN 0.471 nan 8.240 nan 0.000 0.463 344 P HA -0.106 nan 4.420 nan 0.000 0.216 344 P C 0.956 178.121 177.300 -0.226 0.000 1.154 344 P CA 0.913 63.753 63.100 -0.433 0.000 0.865 344 P CB 0.288 31.879 31.700 -0.180 0.000 0.789 360 N N 0.586 119.258 118.700 -0.046 0.000 2.571 360 N HA -0.010 4.731 4.740 0.002 0.000 0.189 360 N C 0.951 176.495 175.510 0.057 0.000 1.154 360 N CA 0.619 53.683 53.050 0.024 0.000 0.907 360 N CB -0.421 37.989 38.487 -0.129 0.000 0.977 360 N HN 0.495 nan 8.380 nan 0.000 0.449 361 H N -0.495 118.675 119.070 0.167 0.000 2.556 361 H HA 0.290 4.847 4.556 0.002 0.000 0.268 361 H C 1.101 176.492 175.328 0.106 0.000 0.996 361 H CA 0.649 56.771 56.048 0.123 0.000 1.157 361 H CB 0.180 29.989 29.762 0.078 0.000 1.355 361 H HN 0.508 nan 8.280 nan 0.000 0.597 362 A N -0.179 122.756 122.820 0.191 0.000 2.275 362 A HA 0.158 4.479 4.320 0.002 0.000 0.212 362 A C 0.009 177.478 177.584 -0.192 0.000 1.201 362 A CA -0.039 51.994 52.037 -0.006 0.000 0.843 362 A CB -0.054 18.895 19.000 -0.084 0.000 0.873 362 A HN 0.136 nan 8.150 nan 0.000 0.492 363 Y N 0.000 120.347 120.300 0.078 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.144 58.100 0.073 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758