REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dfq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG 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 0.000 177.126 177.300 -0.290 0.000 1.155 1 P CA 0.000 63.021 63.100 -0.131 0.000 0.800 1 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 2 H N -0.250 118.817 119.070 -0.004 0.000 2.495 2 H HA 0.472 5.030 4.556 0.002 0.000 0.348 2 H C -0.320 174.901 175.328 -0.180 0.000 1.113 2 H CA -0.367 55.628 56.048 -0.089 0.000 1.195 2 H CB 2.546 32.263 29.762 -0.076 0.000 1.521 2 H HN 0.394 nan 8.280 nan 0.000 0.509 3 S N 2.191 117.798 115.700 -0.154 0.000 2.537 3 S HA 0.173 4.644 4.470 0.002 0.000 0.275 3 S C -0.452 173.863 174.600 -0.474 0.000 1.272 3 S CA -0.435 57.624 58.200 -0.234 0.000 1.050 3 S CB 0.107 63.220 63.200 -0.144 0.000 0.961 3 S HN 0.577 nan 8.310 nan 0.000 0.496 4 H N 3.966 122.969 119.070 -0.113 0.000 2.488 4 H HA 0.272 4.829 4.556 0.002 0.000 0.237 4 H C -2.432 172.824 175.328 -0.121 0.000 1.395 4 H CA -1.434 54.557 56.048 -0.095 0.000 1.491 4 H CB 0.165 29.875 29.762 -0.086 0.000 1.567 4 H HN 0.531 nan 8.280 nan 0.000 0.508 5 P HA -0.118 nan 4.420 nan 0.000 0.255 5 P C 0.839 178.118 177.300 -0.034 0.000 1.132 5 P CA 0.365 63.434 63.100 -0.052 0.000 0.766 5 P CB 0.617 32.288 31.700 -0.048 0.000 0.715 6 A N 4.051 126.847 122.820 -0.039 0.000 2.016 6 A HA 0.100 4.421 4.320 0.002 0.000 0.217 6 A C 0.706 178.273 177.584 -0.029 0.000 1.162 6 A CA 0.980 53.010 52.037 -0.012 0.000 0.662 6 A CB -0.107 18.912 19.000 0.031 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.460 120.724 121.223 -0.065 0.000 2.388 7 L HA 0.415 4.756 4.340 0.002 0.000 0.264 7 L C 0.144 176.946 176.870 -0.114 0.000 0.998 7 L CA -0.839 53.940 54.840 -0.100 0.000 0.817 7 L CB 2.347 44.302 42.059 -0.173 0.000 1.338 7 L HN 0.201 nan 8.230 nan 0.000 0.414 8 T N -2.525 111.970 114.554 -0.097 0.000 2.874 8 T HA 0.342 4.693 4.350 0.002 0.000 0.281 8 T C -2.114 172.520 174.700 -0.112 0.000 0.994 8 T CA -1.765 60.284 62.100 -0.084 0.000 1.015 8 T CB 1.526 70.361 68.868 -0.055 0.000 1.028 8 T HN 0.305 nan 8.240 nan 0.000 0.523 9 P HA -0.052 nan 4.420 nan 0.000 0.218 9 P C 1.150 178.406 177.300 -0.074 0.000 1.148 9 P CA 0.937 63.985 63.100 -0.087 0.000 0.822 9 P CB 0.068 31.736 31.700 -0.054 0.000 0.784 10 E N -0.565 119.602 120.200 -0.056 0.000 2.072 10 E HA -0.162 4.189 4.350 0.002 0.000 0.191 10 E C 2.122 178.698 176.600 -0.039 0.000 0.985 10 E CA 1.167 57.545 56.400 -0.037 0.000 0.801 10 E CB -0.834 28.851 29.700 -0.026 0.000 0.750 10 E HN 0.374 nan 8.360 nan 0.000 0.452 11 Q N 0.324 120.088 119.800 -0.059 0.000 2.119 11 Q HA -0.083 4.258 4.340 0.002 0.000 0.201 11 Q C 1.960 177.912 176.000 -0.079 0.000 0.972 11 Q CA 1.115 56.884 55.803 -0.056 0.000 0.847 11 Q CB -0.036 28.663 28.738 -0.065 0.000 0.903 11 Q HN 0.176 nan 8.270 nan 0.000 0.433 12 K N 0.826 121.116 120.400 -0.185 0.000 2.025 12 K HA -0.164 4.157 4.320 0.002 0.000 0.207 12 K C 2.076 178.690 176.600 0.024 0.000 1.049 12 K CA 1.100 57.199 56.287 -0.314 0.000 0.933 12 K CB -0.100 32.037 32.500 -0.605 0.000 0.714 12 K HN 0.032 nan 8.250 nan 0.000 0.438 13 K N 1.699 122.102 120.400 0.006 0.000 2.063 13 K HA -0.249 4.073 4.320 0.002 0.000 0.208 13 K C 2.111 178.750 176.600 0.065 0.000 1.048 13 K CA 1.785 58.100 56.287 0.048 0.000 0.928 13 K CB 0.015 32.522 32.500 0.011 0.000 0.713 13 K HN 0.157 nan 8.250 nan 0.000 0.442 14 E N 0.591 120.820 120.200 0.048 0.000 2.051 14 E HA -0.205 4.146 4.350 0.002 0.000 0.192 14 E C 2.107 178.761 176.600 0.090 0.000 0.991 14 E CA 1.272 57.705 56.400 0.055 0.000 0.799 14 E CB -0.085 29.638 29.700 0.038 0.000 0.748 14 E HN 0.355 nan 8.360 nan 0.000 0.449 15 L N 0.356 121.654 121.223 0.125 0.000 2.017 15 L HA -0.154 4.188 4.340 0.002 0.000 0.208 15 L C 2.849 179.827 176.870 0.180 0.000 1.073 15 L CA 1.257 56.195 54.840 0.163 0.000 0.745 15 L CB -0.541 41.660 42.059 0.236 0.000 0.894 15 L HN 0.183 nan 8.230 nan 0.000 0.432 16 S N -0.325 115.527 115.700 0.253 0.000 2.368 16 S HA -0.204 4.267 4.470 0.002 0.000 0.225 16 S C 1.646 176.397 174.600 0.251 0.000 1.030 16 S CA 1.622 59.972 58.200 0.250 0.000 0.999 16 S CB -0.227 63.127 63.200 0.258 0.000 0.844 16 S HN 0.385 nan 8.310 nan 0.000 0.459 17 D N 1.190 121.670 120.400 0.133 0.000 2.117 17 D HA -0.033 4.608 4.640 0.002 0.000 0.197 17 D C 1.882 178.239 176.300 0.096 0.000 0.987 17 D CA 1.103 55.153 54.000 0.083 0.000 0.829 17 D CB -0.390 40.434 40.800 0.040 0.000 0.961 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 I N 1.085 121.705 120.570 0.083 0.000 2.179 18 I HA -0.258 3.914 4.170 0.002 0.000 0.242 18 I C 2.487 178.607 176.117 0.006 0.000 1.088 18 I CA 1.069 62.401 61.300 0.054 0.000 1.357 18 I CB -0.258 37.785 38.000 0.072 0.000 1.051 18 I HN -0.074 nan 8.210 nan 0.000 0.409 19 A N 0.235 123.060 122.820 0.008 0.000 1.908 19 A HA -0.281 4.040 4.320 0.002 0.000 0.218 19 A C 2.065 179.562 177.584 -0.144 0.000 1.181 19 A CA 2.001 53.977 52.037 -0.101 0.000 0.627 19 A CB -1.075 17.858 19.000 -0.111 0.000 0.818 19 A HN 0.450 nan 8.150 nan 0.000 0.445 20 H N -0.790 118.237 119.070 -0.072 0.000 2.389 20 H HA 0.013 4.570 4.556 0.002 0.000 0.299 20 H C 2.332 177.614 175.328 -0.076 0.000 1.081 20 H CA 1.585 57.593 56.048 -0.066 0.000 1.345 20 H CB -0.038 29.700 29.762 -0.040 0.000 1.393 20 H HN 0.418 nan 8.280 nan 0.000 0.520 21 R N 0.064 120.590 120.500 0.043 0.000 2.081 21 R HA -0.095 4.246 4.340 0.002 0.000 0.235 21 R C 2.169 178.423 176.300 -0.077 0.000 1.131 21 R CA 1.489 57.584 56.100 -0.008 0.000 0.960 21 R CB -0.301 30.000 30.300 0.001 0.000 0.856 21 R HN 0.338 nan 8.270 nan 0.000 0.436 22 I N 0.699 121.181 120.570 -0.147 0.000 2.226 22 I HA -0.199 3.973 4.170 0.002 0.000 0.245 22 I C 1.839 177.804 176.117 -0.253 0.000 1.100 22 I CA 1.216 62.364 61.300 -0.252 0.000 1.374 22 I CB -0.096 37.641 38.000 -0.439 0.000 1.057 22 I HN 0.055 nan 8.210 nan 0.000 0.413 23 V N -1.388 118.390 119.914 -0.227 0.000 3.177 23 V HA 0.529 4.650 4.120 0.002 0.000 0.342 23 V C 0.885 176.899 176.094 -0.133 0.000 1.379 23 V CA -0.718 61.453 62.300 -0.215 0.000 1.191 23 V CB -1.134 30.550 31.823 -0.231 0.000 1.167 23 V HN 0.172 nan 8.190 nan 0.000 0.471 24 A N 1.493 124.259 122.820 -0.091 0.000 2.547 24 A HA 0.439 4.760 4.320 0.002 0.000 0.233 24 A C -1.905 175.656 177.584 -0.039 0.000 1.067 24 A CA -0.668 51.346 52.037 -0.038 0.000 0.763 24 A CB -0.720 18.267 19.000 -0.022 0.000 1.007 24 A HN 0.501 nan 8.150 nan 0.000 0.506 25 P HA 0.119 nan 4.420 nan 0.000 0.259 25 P C 1.041 178.342 177.300 0.001 0.000 1.163 25 P CA 2.251 65.350 63.100 -0.002 0.000 0.760 25 P CB 0.222 31.926 31.700 0.007 0.000 0.762 26 G N 2.064 110.873 108.800 0.015 0.000 2.179 26 G HA2 -0.266 3.696 3.960 0.002 0.000 0.260 26 G HA3 -0.266 3.696 3.960 0.002 0.000 0.260 26 G C 0.019 174.945 174.900 0.043 0.000 0.977 26 G CA -0.024 45.099 45.100 0.039 0.000 0.641 26 G HN 0.542 nan 8.290 nan 0.000 0.533 27 K N 0.085 120.468 120.400 -0.029 0.000 2.156 27 K HA 0.676 4.997 4.320 0.002 0.000 0.250 27 K C 0.487 176.874 176.600 -0.355 0.000 0.955 27 K CA -0.190 56.035 56.287 -0.103 0.000 0.855 27 K CB 2.083 34.516 32.500 -0.111 0.000 1.101 27 K HN 0.352 nan 8.250 nan 0.000 0.434 28 G N 1.149 109.543 108.800 -0.677 0.000 2.921 28 G HA2 0.641 4.603 3.960 0.002 0.000 0.291 28 G HA3 0.641 4.603 3.960 0.002 0.000 0.291 28 G C -1.211 173.130 174.900 -0.932 0.000 1.370 28 G CA -0.796 43.338 45.100 -1.609 0.000 0.847 28 G HN 0.443 nan 8.290 nan 0.000 0.532 29 I N 0.255 120.320 120.570 -0.842 0.000 2.474 29 I HA 0.364 4.535 4.170 0.002 0.000 0.294 29 I C -0.945 175.195 176.117 0.039 0.000 1.005 29 I CA -0.799 60.351 61.300 -0.251 0.000 1.113 29 I CB 2.140 40.033 38.000 -0.178 0.000 1.289 29 I HN 0.288 nan 8.210 nan 0.000 0.436 30 L N 6.594 127.894 121.223 0.127 0.000 2.257 30 L HA 0.615 4.956 4.340 0.002 0.000 0.290 30 L C 0.049 176.988 176.870 0.116 0.000 1.044 30 L CA -0.098 54.850 54.840 0.180 0.000 0.810 30 L CB 0.951 43.100 42.059 0.150 0.000 1.193 30 L HN 0.664 nan 8.230 nan 0.000 0.425 31 A N 4.950 127.850 122.820 0.134 0.000 2.506 31 A HA 0.689 5.010 4.320 0.002 0.000 0.320 31 A C 0.585 178.199 177.584 0.049 0.000 1.424 31 A CA 0.137 52.234 52.037 0.101 0.000 1.044 31 A CB -0.058 19.021 19.000 0.132 0.000 1.140 31 A HN 1.088 nan 8.150 nan 0.000 0.538 32 A N 2.211 125.029 122.820 -0.003 0.000 2.701 32 A HA 0.410 4.732 4.320 0.002 0.000 0.297 32 A C 1.114 178.686 177.584 -0.019 0.000 1.197 32 A CA 0.430 52.437 52.037 -0.050 0.000 0.963 32 A CB -0.450 18.453 19.000 -0.161 0.000 1.175 32 A HN 1.276 nan 8.150 nan 0.000 0.531 33 S N -0.305 115.410 115.700 0.024 0.000 2.685 33 S HA 0.223 4.694 4.470 0.002 0.000 0.240 33 S C -0.248 174.387 174.600 0.059 0.000 0.967 33 S CA -0.436 57.818 58.200 0.090 0.000 1.009 33 S CB -0.430 62.827 63.200 0.095 0.000 0.776 33 S HN 0.454 nan 8.310 nan 0.000 0.467 34 E N 2.846 123.024 120.200 -0.038 0.000 2.384 34 E HA 0.318 4.669 4.350 0.002 0.000 0.266 34 E C 0.596 176.932 176.600 -0.440 0.000 1.012 34 E CA -0.061 56.251 56.400 -0.147 0.000 0.901 34 E CB 0.646 30.298 29.700 -0.080 0.000 0.967 34 E HN 0.534 nan 8.360 nan 0.000 0.435 35 S N 1.460 116.778 115.700 -0.637 0.000 2.661 35 S HA 0.125 4.597 4.470 0.002 0.000 0.265 35 S C 1.041 175.316 174.600 -0.541 0.000 1.225 35 S CA -0.447 57.064 58.200 -1.148 0.000 0.986 35 S CB 1.042 63.770 63.200 -0.786 0.000 1.008 35 S HN 0.477 nan 8.310 nan 0.000 0.565 36 T N 1.065 115.372 114.554 -0.412 0.000 2.720 36 T HA 0.001 4.352 4.350 0.002 0.000 0.268 36 T C 1.942 176.570 174.700 -0.120 0.000 1.037 36 T CA 1.724 63.725 62.100 -0.164 0.000 1.144 36 T CB -1.142 67.690 68.868 -0.060 0.000 0.864 36 T HN 0.861 nan 8.240 nan 0.000 0.444 37 G N -0.029 108.698 108.800 -0.122 0.000 2.534 37 G HA2 -0.102 3.859 3.960 0.002 0.000 0.217 37 G HA3 -0.102 3.859 3.960 0.002 0.000 0.217 37 G C 1.724 176.572 174.900 -0.087 0.000 1.128 37 G CA 0.981 46.032 45.100 -0.082 0.000 0.784 37 G HN 0.521 nan 8.290 nan 0.000 0.542 38 S N -0.577 115.049 115.700 -0.123 0.000 2.470 38 S HA 0.184 4.655 4.470 0.002 0.000 0.222 38 S C 1.955 176.506 174.600 -0.082 0.000 1.024 38 S CA 0.008 58.148 58.200 -0.101 0.000 0.931 38 S CB -0.014 63.114 63.200 -0.121 0.000 0.791 38 S HN 0.312 nan 8.310 nan 0.000 0.513 39 I N 0.984 121.499 120.570 -0.092 0.000 3.728 39 I HA 0.245 4.416 4.170 0.002 0.000 0.307 39 I C 2.046 178.135 176.117 -0.047 0.000 1.276 39 I CA 0.521 61.787 61.300 -0.057 0.000 1.285 39 I CB -0.224 37.752 38.000 -0.041 0.000 1.038 39 I HN 0.353 nan 8.210 nan 0.000 0.445 40 A N 1.248 124.038 122.820 -0.051 0.000 1.883 40 A HA -0.250 4.071 4.320 0.002 0.000 0.217 40 A C 2.269 179.829 177.584 -0.040 0.000 1.186 40 A CA 1.736 53.749 52.037 -0.039 0.000 0.624 40 A CB -0.434 18.544 19.000 -0.038 0.000 0.822 40 A HN 0.386 nan 8.150 nan 0.000 0.444 41 K N -1.014 119.361 120.400 -0.041 0.000 2.147 41 K HA -0.126 4.196 4.320 0.002 0.000 0.205 41 K C 2.311 178.884 176.600 -0.045 0.000 1.049 41 K CA 1.439 57.702 56.287 -0.040 0.000 0.936 41 K CB -0.140 32.338 32.500 -0.036 0.000 0.722 41 K HN 0.319 nan 8.250 nan 0.000 0.446 42 R N 0.889 121.360 120.500 -0.049 0.000 2.073 42 R HA -0.041 4.300 4.340 0.002 0.000 0.234 42 R C 2.246 178.499 176.300 -0.079 0.000 1.134 42 R CA 1.150 57.215 56.100 -0.059 0.000 0.952 42 R CB -0.403 29.858 30.300 -0.065 0.000 0.850 42 R HN 0.112 nan 8.270 nan 0.000 0.433 43 L N 1.016 122.193 121.223 -0.076 0.000 2.093 43 L HA -0.202 4.139 4.340 0.002 0.000 0.208 43 L C 2.568 179.382 176.870 -0.094 0.000 1.085 43 L CA 1.447 56.236 54.840 -0.085 0.000 0.755 43 L CB -0.665 41.369 42.059 -0.042 0.000 0.904 43 L HN 0.375 nan 8.230 nan 0.000 0.435 44 Q N 0.053 119.812 119.800 -0.069 0.000 2.297 44 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 44 Q C 2.098 178.057 176.000 -0.069 0.000 0.962 44 Q CA 1.571 57.335 55.803 -0.065 0.000 0.879 44 Q CB -0.370 28.340 28.738 -0.048 0.000 0.947 44 Q HN 0.492 nan 8.270 nan 0.000 0.462 45 S N 1.598 117.257 115.700 -0.067 0.000 2.447 45 S HA -0.066 4.405 4.470 0.002 0.000 0.233 45 S C 1.693 176.247 174.600 -0.077 0.000 1.006 45 S CA 0.716 58.880 58.200 -0.060 0.000 0.957 45 S CB -0.560 62.611 63.200 -0.049 0.000 0.773 45 S HN 0.645 nan 8.310 nan 0.000 0.507 46 I N -2.711 117.793 120.570 -0.110 0.000 3.762 46 I HA 0.601 4.772 4.170 0.002 0.000 0.333 46 I C 0.907 176.918 176.117 -0.177 0.000 1.566 46 I CA -0.332 60.878 61.300 -0.150 0.000 1.129 46 I CB -0.360 37.516 38.000 -0.207 0.000 1.218 46 I HN 0.193 nan 8.210 nan 0.000 0.456 47 G N 2.019 110.740 108.800 -0.131 0.000 2.395 47 G HA2 -0.240 3.721 3.960 0.002 0.000 0.300 47 G HA3 -0.240 3.721 3.960 0.002 0.000 0.300 47 G C -0.023 174.784 174.900 -0.154 0.000 0.998 47 G CA 0.794 45.821 45.100 -0.122 0.000 1.046 47 G HN 0.532 nan 8.290 nan 0.000 0.513 48 T N -0.221 114.233 114.554 -0.167 0.000 2.812 48 T HA 0.451 4.802 4.350 0.002 0.000 0.282 48 T C 0.115 174.759 174.700 -0.094 0.000 0.990 48 T CA -0.561 61.431 62.100 -0.181 0.000 0.960 48 T CB 2.072 70.755 68.868 -0.307 0.000 0.948 48 T HN 0.437 nan 8.240 nan 0.000 0.438 49 E N 2.540 122.702 120.200 -0.063 0.000 2.414 49 E HA -0.021 4.330 4.350 0.002 0.000 0.263 49 E C 0.258 176.862 176.600 0.007 0.000 1.000 49 E CA -0.023 56.361 56.400 -0.025 0.000 0.914 49 E CB 0.378 30.068 29.700 -0.017 0.000 0.948 49 E HN 0.591 nan 8.360 nan 0.000 0.444 50 N N 3.904 122.610 118.700 0.010 0.000 3.178 50 N HA -0.000 4.741 4.740 0.002 0.000 0.300 50 N C -0.727 174.811 175.510 0.047 0.000 1.242 50 N CA -0.319 52.749 53.050 0.030 0.000 1.192 50 N CB 0.111 38.604 38.487 0.010 0.000 1.463 50 N HN 0.400 nan 8.380 nan 0.000 0.539 51 T N -2.266 112.329 114.554 0.069 0.000 2.936 51 T HA 0.136 4.487 4.350 0.002 0.000 0.282 51 T C 1.066 175.831 174.700 0.108 0.000 1.003 51 T CA -0.770 61.376 62.100 0.076 0.000 1.005 51 T CB 1.885 70.794 68.868 0.069 0.000 1.097 51 T HN 0.299 nan 8.240 nan 0.000 0.532 52 E N -0.047 120.216 120.200 0.106 0.000 2.110 52 E HA -0.220 4.131 4.350 0.002 0.000 0.193 52 E C 1.801 178.495 176.600 0.157 0.000 0.988 52 E CA 1.329 57.807 56.400 0.131 0.000 0.804 52 E CB -0.044 29.727 29.700 0.118 0.000 0.745 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 E N 1.002 121.288 120.200 0.144 0.000 2.072 53 E HA -0.170 4.181 4.350 0.002 0.000 0.191 53 E C 1.704 178.448 176.600 0.239 0.000 0.985 53 E CA 1.543 58.044 56.400 0.169 0.000 0.801 53 E CB -0.239 29.534 29.700 0.122 0.000 0.750 53 E HN 0.248 nan 8.360 nan 0.000 0.452 54 N N 0.353 119.192 118.700 0.232 0.000 2.188 54 N HA -0.086 4.655 4.740 0.002 0.000 0.184 54 N C 1.784 177.533 175.510 0.397 0.000 1.018 54 N CA 0.984 54.244 53.050 0.350 0.000 0.858 54 N CB -0.197 38.459 38.487 0.283 0.000 0.989 54 N HN 0.217 nan 8.380 nan 0.000 0.426 55 R N 0.723 121.390 120.500 0.279 0.000 2.075 55 R HA 0.023 4.365 4.340 0.002 0.000 0.232 55 R C 2.267 178.701 176.300 0.224 0.000 1.126 55 R CA 0.634 56.882 56.100 0.248 0.000 0.963 55 R CB -0.175 30.233 30.300 0.181 0.000 0.858 55 R HN 0.210 nan 8.270 nan 0.000 0.435 56 R N 0.271 120.922 120.500 0.251 0.000 2.081 56 R HA -0.159 4.182 4.340 0.002 0.000 0.235 56 R C 2.071 178.524 176.300 0.255 0.000 1.131 56 R CA 1.454 57.731 56.100 0.295 0.000 0.960 56 R CB -0.285 30.194 30.300 0.297 0.000 0.856 56 R HN 0.141 nan 8.270 nan 0.000 0.436 57 F N 0.365 120.386 119.950 0.118 0.000 2.134 57 F HA -0.246 4.282 4.527 0.002 0.000 0.299 57 F C 2.076 177.763 175.800 -0.188 0.000 1.097 57 F CA 1.581 59.600 58.000 0.032 0.000 1.264 57 F CB -0.577 38.491 39.000 0.113 0.000 1.001 57 F HN 0.077 nan 8.300 nan 0.000 0.479 58 Y N 1.049 121.154 120.300 -0.326 0.000 2.181 58 Y HA -0.176 4.375 4.550 0.002 0.000 0.288 58 Y C 2.426 178.000 175.900 -0.543 0.000 1.146 58 Y CA 1.714 59.389 58.100 -0.709 0.000 1.164 58 Y CB -0.629 37.529 38.460 -0.504 0.000 0.982 58 Y HN -0.114 nan 8.280 nan 0.000 0.515 59 R N 0.527 120.709 120.500 -0.529 0.000 2.081 59 R HA -0.165 4.176 4.340 0.002 0.000 0.235 59 R C 2.445 178.257 176.300 -0.812 0.000 1.131 59 R CA 1.718 57.387 56.100 -0.718 0.000 0.960 59 R CB -0.908 29.037 30.300 -0.593 0.000 0.856 59 R HN 0.613 nan 8.270 nan 0.000 0.436 60 Q N 0.282 119.718 119.800 -0.607 0.000 2.124 60 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 60 Q C 1.999 177.707 176.000 -0.485 0.000 0.977 60 Q CA 1.542 57.107 55.803 -0.395 0.000 0.850 60 Q CB -0.203 28.488 28.738 -0.078 0.000 0.901 60 Q HN 0.427 nan 8.270 nan 0.000 0.429 61 L N 0.261 121.075 121.223 -0.682 0.000 2.042 61 L HA -0.220 4.121 4.340 0.002 0.000 0.210 61 L C 2.147 178.716 176.870 -0.502 0.000 1.076 61 L CA 1.270 55.732 54.840 -0.630 0.000 0.749 61 L CB -0.135 41.455 42.059 -0.781 0.000 0.893 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 L N -0.823 119.994 121.223 -0.676 0.000 2.044 62 L HA -0.189 4.152 4.340 0.002 0.000 0.205 62 L C 2.456 179.045 176.870 -0.468 0.000 1.075 62 L CA 0.939 55.337 54.840 -0.736 0.000 0.747 62 L CB -0.473 41.001 42.059 -0.974 0.000 0.903 62 L HN 0.278 nan 8.230 nan 0.000 0.435 63 L N -0.324 120.632 121.223 -0.446 0.000 2.275 63 L HA -0.109 4.232 4.340 0.002 0.000 0.215 63 L C 2.012 178.805 176.870 -0.128 0.000 1.119 63 L CA 1.467 56.140 54.840 -0.277 0.000 0.790 63 L CB -0.805 41.025 42.059 -0.382 0.000 0.919 63 L HN 0.445 nan 8.230 nan 0.000 0.443 64 T N -3.067 111.405 114.554 -0.136 0.000 3.214 64 T HA 0.491 4.842 4.350 0.002 0.000 0.264 64 T C 0.653 175.335 174.700 -0.031 0.000 1.012 64 T CA -0.132 61.933 62.100 -0.059 0.000 0.901 64 T CB 0.045 68.878 68.868 -0.057 0.000 1.070 64 T HN 0.152 nan 8.240 nan 0.000 0.561 65 A N 2.398 125.222 122.820 0.007 0.000 2.448 65 A HA 0.437 4.758 4.320 0.002 0.000 0.239 65 A C 0.566 178.170 177.584 0.033 0.000 1.080 65 A CA -0.335 51.737 52.037 0.058 0.000 0.779 65 A CB -0.252 18.874 19.000 0.210 0.000 1.026 65 A HN 0.774 nan 8.150 nan 0.000 0.499 66 D N -0.026 120.385 120.400 0.019 0.000 2.354 66 D HA 0.038 4.680 4.640 0.002 0.000 0.238 66 D C 0.083 176.383 176.300 0.001 0.000 1.250 66 D CA -0.006 53.998 54.000 0.007 0.000 0.911 66 D CB 0.339 41.141 40.800 0.003 0.000 1.163 66 D HN 0.415 nan 8.370 nan 0.000 0.456 67 D N -0.461 119.940 120.400 0.000 0.000 2.389 67 D HA -0.123 4.518 4.640 0.002 0.000 0.221 67 D C 1.658 177.951 176.300 -0.012 0.000 0.974 67 D CA 0.541 54.539 54.000 -0.002 0.000 0.923 67 D CB -0.097 40.704 40.800 0.001 0.000 0.892 67 D HN 0.425 nan 8.370 nan 0.000 0.518 68 R N 0.210 120.697 120.500 -0.022 0.000 2.152 68 R HA -0.083 4.258 4.340 0.002 0.000 0.232 68 R C 2.283 178.551 176.300 -0.053 0.000 1.117 68 R CA 0.822 56.901 56.100 -0.035 0.000 0.981 68 R CB -0.060 30.214 30.300 -0.043 0.000 0.870 68 R HN 0.234 nan 8.270 nan 0.000 0.451 69 V N -1.638 118.237 119.914 -0.064 0.000 3.129 69 V HA -0.015 4.107 4.120 0.002 0.000 0.259 69 V C 1.215 177.295 176.094 -0.024 0.000 1.116 69 V CA 1.022 63.272 62.300 -0.084 0.000 1.127 69 V CB -0.304 31.445 31.823 -0.123 0.000 0.742 69 V HN 0.072 nan 8.190 nan 0.000 0.474 70 N N 2.519 121.214 118.700 -0.008 0.000 2.037 70 N HA -0.095 4.646 4.740 0.002 0.000 0.196 70 N C -0.380 175.133 175.510 0.004 0.000 1.034 70 N CA 2.493 55.546 53.050 0.005 0.000 0.861 70 N CB -1.702 36.787 38.487 0.004 0.000 1.039 70 N HN 0.523 nan 8.380 nan 0.000 0.427 71 P HA 0.153 nan 4.420 nan 0.000 0.245 71 P C 0.371 177.679 177.300 0.014 0.000 1.212 71 P CA 0.673 63.775 63.100 0.004 0.000 0.774 71 P CB 0.046 31.747 31.700 0.002 0.000 0.999 72 C N -0.681 118.632 119.300 0.022 0.000 2.611 72 C HA 0.255 4.717 4.460 0.002 0.000 0.282 72 C C 1.132 176.188 174.990 0.110 0.000 1.321 72 C CA -0.103 58.959 59.018 0.074 0.000 1.747 72 C CB -0.287 27.476 27.740 0.038 0.000 2.124 72 C HN 0.087 nan 8.230 nan 0.000 0.531 73 I N 2.090 122.692 120.570 0.054 0.000 2.330 73 I HA 0.279 4.451 4.170 0.002 0.000 0.286 73 I C 1.292 177.397 176.117 -0.020 0.000 1.025 73 I CA 0.185 61.507 61.300 0.037 0.000 1.197 73 I CB 0.363 38.418 38.000 0.090 0.000 1.358 73 I HN 0.254 nan 8.210 nan 0.000 0.467 74 G N 4.585 113.328 108.800 -0.095 0.000 2.603 74 G HA2 0.335 4.297 3.960 0.002 0.000 0.214 74 G HA3 0.335 4.297 3.960 0.002 0.000 0.214 74 G C 0.614 175.464 174.900 -0.083 0.000 1.140 74 G CA 0.328 45.365 45.100 -0.104 0.000 0.800 74 G HN 0.716 nan 8.290 nan 0.000 0.533 75 G N -1.455 107.306 108.800 -0.065 0.000 2.698 75 G HA2 0.483 4.444 3.960 0.002 0.000 0.293 75 G HA3 0.483 4.444 3.960 0.002 0.000 0.293 75 G C -2.114 172.879 174.900 0.154 0.000 1.437 75 G CA -0.388 44.755 45.100 0.072 0.000 0.852 75 G HN 0.349 nan 8.290 nan 0.000 0.499 76 V N 1.540 121.597 119.914 0.239 0.000 2.525 76 V HA 0.443 4.564 4.120 0.002 0.000 0.299 76 V C -0.197 175.935 176.094 0.063 0.000 1.034 76 V CA -0.583 61.787 62.300 0.117 0.000 0.863 76 V CB 1.559 33.388 31.823 0.009 0.000 0.999 76 V HN 0.676 nan 8.190 nan 0.000 0.423 77 I N 5.774 126.374 120.570 0.050 0.000 2.342 77 I HA 0.460 4.631 4.170 0.002 0.000 0.291 77 I C -0.406 175.651 176.117 -0.100 0.000 1.010 77 I CA -0.203 61.047 61.300 -0.083 0.000 1.308 77 I CB 1.045 39.058 38.000 0.022 0.000 1.400 77 I HN 0.346 nan 8.210 nan 0.000 0.488 78 L N 5.330 126.454 121.223 -0.165 0.000 2.319 78 L HA 0.525 4.867 4.340 0.002 0.000 0.267 78 L C -0.513 176.331 176.870 -0.043 0.000 1.011 78 L CA -0.790 53.987 54.840 -0.105 0.000 0.818 78 L CB 2.035 44.002 42.059 -0.153 0.000 1.316 78 L HN 0.391 nan 8.230 nan 0.000 0.432 79 F N -0.221 119.672 119.950 -0.096 0.000 2.371 79 F HA 0.225 4.753 4.527 0.002 0.000 0.329 79 F C 1.482 177.288 175.800 0.011 0.000 1.107 79 F CA 0.015 57.996 58.000 -0.031 0.000 1.137 79 F CB 0.864 39.872 39.000 0.014 0.000 1.214 79 F HN 0.544 nan 8.300 nan 0.000 0.536 80 H N 1.716 120.312 119.070 -0.789 0.000 2.292 80 H HA -0.249 4.308 4.556 0.002 0.000 0.292 80 H C 2.155 177.483 175.328 -0.000 0.000 1.100 80 H CA 2.661 58.498 56.048 -0.353 0.000 1.238 80 H CB -0.106 29.423 29.762 -0.390 0.000 1.355 80 H HN 0.828 nan 8.280 nan 0.000 0.484 81 E N -0.970 119.362 120.200 0.219 0.000 2.070 81 E HA -0.217 4.135 4.350 0.002 0.000 0.197 81 E C 1.963 178.720 176.600 0.262 0.000 1.004 81 E CA 2.113 58.728 56.400 0.359 0.000 0.805 81 E CB -0.103 29.878 29.700 0.469 0.000 0.744 81 E HN 0.629 nan 8.360 nan 0.000 0.451 82 T N 1.432 116.127 114.554 0.235 0.000 2.867 82 T HA -0.150 4.202 4.350 0.002 0.000 0.268 82 T C 1.771 176.545 174.700 0.123 0.000 1.057 82 T CA 0.954 63.180 62.100 0.210 0.000 1.136 82 T CB -0.244 68.690 68.868 0.110 0.000 0.874 82 T HN 0.134 nan 8.240 nan 0.000 0.466 83 L N 0.260 121.412 121.223 -0.119 0.000 2.265 83 L HA -0.031 4.311 4.340 0.002 0.000 0.215 83 L C 0.945 177.465 176.870 -0.582 0.000 1.117 83 L CA 1.569 56.172 54.840 -0.395 0.000 0.782 83 L CB -0.472 41.187 42.059 -0.668 0.000 0.914 83 L HN 0.286 nan 8.230 nan 0.000 0.441 84 Y N -1.260 119.024 120.300 -0.027 0.000 2.584 84 Y HA 0.353 4.904 4.550 0.002 0.000 0.254 84 Y C 0.781 176.663 175.900 -0.029 0.000 1.177 84 Y CA -0.653 57.424 58.100 -0.037 0.000 1.216 84 Y CB -0.107 38.318 38.460 -0.058 0.000 1.172 84 Y HN 0.227 nan 8.280 nan 0.000 0.529 85 Q N 0.490 120.323 119.800 0.055 0.000 2.195 85 Q HA 0.519 4.860 4.340 0.002 0.000 0.250 85 Q C -0.581 175.091 176.000 -0.547 0.000 0.988 85 Q CA -0.882 54.866 55.803 -0.092 0.000 0.911 85 Q CB 1.870 30.680 28.738 0.121 0.000 1.258 85 Q HN 0.125 nan 8.270 nan 0.000 0.475 86 K N -0.084 119.918 120.400 -0.664 0.000 2.385 86 K HA 0.661 4.982 4.320 0.002 0.000 0.248 86 K C -1.049 175.060 176.600 -0.819 0.000 0.955 86 K CA -0.721 55.113 56.287 -0.756 0.000 0.816 86 K CB 1.952 34.260 32.500 -0.320 0.000 1.250 86 K HN 0.636 nan 8.250 nan 0.000 0.434 87 A N 0.783 123.234 122.820 -0.615 0.000 2.280 87 A HA 0.087 4.408 4.320 0.002 0.000 0.268 87 A C 0.405 177.934 177.584 -0.093 0.000 1.111 87 A CA -0.129 51.791 52.037 -0.195 0.000 0.814 87 A CB 0.046 19.043 19.000 -0.005 0.000 1.093 87 A HN 0.833 nan 8.150 nan 0.000 0.498 88 D N 0.153 120.555 120.400 0.003 0.000 2.221 88 D HA -0.149 4.492 4.640 0.002 0.000 0.204 88 D C 0.842 177.145 176.300 0.004 0.000 0.982 88 D CA 1.816 55.831 54.000 0.025 0.000 0.857 88 D CB -0.196 40.645 40.800 0.069 0.000 0.934 88 D HN 0.722 nan 8.370 nan 0.000 0.475 89 D N -1.167 119.229 120.400 -0.007 0.000 2.328 89 D HA 0.125 4.766 4.640 0.002 0.000 0.226 89 D C 1.544 177.829 176.300 -0.026 0.000 1.066 89 D CA 0.690 54.685 54.000 -0.008 0.000 0.861 89 D CB -0.110 40.690 40.800 -0.002 0.000 0.912 89 D HN 0.195 nan 8.370 nan 0.000 0.521 90 G N 0.250 109.019 108.800 -0.051 0.000 2.199 90 G HA2 -0.335 3.627 3.960 0.002 0.000 0.254 90 G HA3 -0.335 3.627 3.960 0.002 0.000 0.254 90 G C 0.311 175.158 174.900 -0.087 0.000 0.982 90 G CA -0.137 44.924 45.100 -0.065 0.000 0.632 90 G HN 0.444 nan 8.290 nan 0.000 0.529 91 R N 1.920 122.368 120.500 -0.086 0.000 2.401 91 R HA 0.337 4.678 4.340 0.002 0.000 0.299 91 R C -2.101 174.107 176.300 -0.154 0.000 1.064 91 R CA -1.188 54.863 56.100 -0.082 0.000 1.000 91 R CB 0.616 30.892 30.300 -0.039 0.000 0.973 91 R HN 0.220 nan 8.270 nan 0.000 0.438 92 P HA -0.073 nan 4.420 nan 0.000 0.269 92 P C 0.226 177.467 177.300 -0.100 0.000 1.209 92 P CA 0.023 63.020 63.100 -0.170 0.000 0.776 92 P CB 0.438 32.085 31.700 -0.087 0.000 0.876 93 F N 2.797 122.704 119.950 -0.071 0.000 2.202 93 F HA -0.085 4.443 4.527 0.002 0.000 0.301 93 F C -0.452 175.293 175.800 -0.093 0.000 1.082 93 F CA 1.456 59.404 58.000 -0.087 0.000 1.313 93 F CB -2.775 36.164 39.000 -0.103 0.000 1.024 93 F HN 0.381 nan 8.300 nan 0.000 0.495 94 P HA -0.191 nan 4.420 nan 0.000 0.218 94 P C 1.699 179.006 177.300 0.013 0.000 1.149 94 P CA 1.475 64.574 63.100 -0.001 0.000 0.817 94 P CB -0.133 31.531 31.700 -0.060 0.000 0.785 95 Q N -0.224 119.584 119.800 0.014 0.000 2.119 95 Q HA -0.107 4.235 4.340 0.002 0.000 0.201 95 Q C 1.860 177.877 176.000 0.028 0.000 0.972 95 Q CA 1.319 57.129 55.803 0.013 0.000 0.847 95 Q CB -0.379 28.359 28.738 -0.000 0.000 0.903 95 Q HN 0.020 nan 8.270 nan 0.000 0.433 96 V N 1.012 120.960 119.914 0.056 0.000 2.295 96 V HA -0.295 3.826 4.120 0.002 0.000 0.246 96 V C 2.254 178.373 176.094 0.042 0.000 1.049 96 V CA 1.723 64.063 62.300 0.066 0.000 1.024 96 V CB -0.477 31.431 31.823 0.141 0.000 0.648 96 V HN 0.382 nan 8.190 nan 0.000 0.447 97 I N -0.462 120.129 120.570 0.036 0.000 2.142 97 I HA -0.246 3.925 4.170 0.002 0.000 0.240 97 I C 2.569 178.700 176.117 0.023 0.000 1.078 97 I CA 1.673 62.983 61.300 0.018 0.000 1.343 97 I CB -0.438 37.565 38.000 0.005 0.000 1.046 97 I HN 0.237 nan 8.210 nan 0.000 0.405 98 K N 0.394 120.808 120.400 0.022 0.000 2.097 98 K HA -0.123 4.198 4.320 0.002 0.000 0.206 98 K C 2.191 178.802 176.600 0.019 0.000 1.049 98 K CA 1.589 57.889 56.287 0.022 0.000 0.933 98 K CB -0.225 32.286 32.500 0.018 0.000 0.717 98 K HN 0.168 nan 8.250 nan 0.000 0.442 99 S N 1.023 116.734 115.700 0.018 0.000 2.469 99 S HA -0.067 4.404 4.470 0.002 0.000 0.238 99 S C 1.178 175.787 174.600 0.015 0.000 0.998 99 S CA 1.135 59.344 58.200 0.016 0.000 0.957 99 S CB 0.007 63.216 63.200 0.016 0.000 0.764 99 S HN 0.270 nan 8.310 nan 0.000 0.514 100 K N 0.177 120.588 120.400 0.018 0.000 2.397 100 K HA 0.270 4.592 4.320 0.002 0.000 0.202 100 K C 1.064 177.674 176.600 0.016 0.000 1.022 100 K CA 0.339 56.637 56.287 0.017 0.000 1.141 100 K CB 0.522 33.034 32.500 0.021 0.000 0.857 100 K HN 0.326 nan 8.250 nan 0.000 0.514 101 G N 0.917 109.726 108.800 0.016 0.000 2.157 101 G HA2 -0.231 3.730 3.960 0.002 0.000 0.248 101 G HA3 -0.231 3.730 3.960 0.002 0.000 0.248 101 G C 0.296 175.206 174.900 0.015 0.000 0.979 101 G CA -0.161 44.947 45.100 0.013 0.000 0.650 101 G HN 0.480 nan 8.290 nan 0.000 0.529 102 G N -1.048 107.767 108.800 0.024 0.000 2.437 102 G HA2 0.694 4.655 3.960 0.002 0.000 0.319 102 G HA3 0.694 4.655 3.960 0.002 0.000 0.319 102 G C -0.128 174.806 174.900 0.057 0.000 1.158 102 G CA -0.057 45.063 45.100 0.034 0.000 0.899 102 G HN 0.874 nan 8.290 nan 0.000 0.502 103 V N 0.695 120.665 119.914 0.093 0.000 2.539 103 V HA 0.313 4.434 4.120 0.002 0.000 0.292 103 V C 0.273 176.524 176.094 0.261 0.000 1.045 103 V CA -0.643 61.757 62.300 0.166 0.000 0.945 103 V CB 1.592 33.524 31.823 0.181 0.000 0.993 103 V HN 0.475 nan 8.190 nan 0.000 0.464 104 V N 3.459 123.454 119.914 0.135 0.000 2.465 104 V HA 0.694 4.815 4.120 0.002 0.000 0.279 104 V C 0.770 176.619 176.094 -0.408 0.000 1.045 104 V CA 0.040 62.309 62.300 -0.052 0.000 0.938 104 V CB 1.232 32.998 31.823 -0.095 0.000 0.986 104 V HN 1.024 nan 8.190 nan 0.000 0.467 105 G N 3.440 111.735 108.800 -0.841 0.000 2.473 105 G HA2 0.745 4.706 3.960 0.002 0.000 0.321 105 G HA3 0.745 4.706 3.960 0.002 0.000 0.321 105 G C -1.575 172.864 174.900 -0.767 0.000 1.200 105 G CA -0.552 43.562 45.100 -1.644 0.000 0.963 105 G HN 0.605 nan 8.290 nan 0.000 0.483 106 I N -0.305 119.881 120.570 -0.639 0.000 2.569 106 I HA 0.446 4.617 4.170 0.002 0.000 0.290 106 I C -0.207 175.717 176.117 -0.320 0.000 1.088 106 I CA -1.159 59.839 61.300 -0.503 0.000 1.047 106 I CB 2.079 39.614 38.000 -0.775 0.000 1.237 106 I HN 0.458 nan 8.210 nan 0.000 0.421 107 K N 6.153 126.421 120.400 -0.220 0.000 2.379 107 K HA 0.379 4.700 4.320 0.002 0.000 0.284 107 K C 0.264 176.812 176.600 -0.086 0.000 1.044 107 K CA 0.134 56.372 56.287 -0.083 0.000 0.974 107 K CB 0.842 33.353 32.500 0.019 0.000 0.962 107 K HN 0.622 nan 8.250 nan 0.000 0.474 108 V N -0.037 119.892 119.914 0.024 0.000 3.502 108 V HA 0.102 4.224 4.120 0.002 0.000 0.288 108 V C 0.094 176.222 176.094 0.057 0.000 1.461 108 V CA 0.093 62.471 62.300 0.131 0.000 1.029 108 V CB -0.565 31.452 31.823 0.324 0.000 0.843 108 V HN 0.869 nan 8.190 nan 0.000 0.438 109 D N 0.900 121.178 120.400 -0.204 0.000 2.360 109 D HA 0.216 4.857 4.640 0.002 0.000 0.242 109 D C 0.242 176.300 176.300 -0.403 0.000 1.184 109 D CA -0.302 53.260 54.000 -0.730 0.000 0.930 109 D CB 0.653 40.615 40.800 -1.397 0.000 1.161 109 D HN 0.242 nan 8.370 nan 0.000 0.447 110 K N 0.612 120.754 120.400 -0.430 0.000 2.861 110 K HA 0.419 4.740 4.320 0.002 0.000 0.210 110 K C 0.175 176.657 176.600 -0.197 0.000 1.112 110 K CA -0.325 55.837 56.287 -0.207 0.000 1.076 110 K CB 0.571 33.001 32.500 -0.117 0.000 0.853 110 K HN 0.747 nan 8.250 nan 0.000 0.463 111 G N 0.841 109.483 108.800 -0.265 0.000 2.795 111 G HA2 -0.246 3.716 3.960 0.002 0.000 0.664 111 G HA3 -0.246 3.716 3.960 0.002 0.000 0.664 111 G C -0.216 174.570 174.900 -0.191 0.000 1.381 111 G CA -0.504 44.480 45.100 -0.195 0.000 0.853 111 G HN 0.215 nan 8.290 nan 0.000 0.545 112 V N -1.738 118.099 119.914 -0.128 0.000 2.904 112 V HA 0.889 5.010 4.120 0.002 0.000 0.305 112 V C 0.985 177.047 176.094 -0.053 0.000 1.067 112 V CA 0.122 62.369 62.300 -0.088 0.000 1.044 112 V CB 1.226 33.012 31.823 -0.061 0.000 1.050 112 V HN 2.278 nan 8.190 nan 0.000 0.475 113 V N -0.725 119.172 119.914 -0.029 0.000 2.925 113 V HA 0.744 4.865 4.120 0.002 0.000 0.311 113 V C -2.781 173.312 176.094 -0.001 0.000 1.104 113 V CA -2.241 60.052 62.300 -0.013 0.000 0.954 113 V CB 1.837 33.657 31.823 -0.005 0.000 1.022 113 V HN 0.896 nan 8.190 nan 0.000 0.427 114 P HA 0.315 nan 4.420 nan 0.000 0.276 114 P C -0.711 176.596 177.300 0.013 0.000 1.230 114 P CA -0.092 63.013 63.100 0.007 0.000 0.776 114 P CB 1.124 32.828 31.700 0.006 0.000 0.888 115 L N 2.850 124.083 121.223 0.016 0.000 2.261 115 L HA 0.358 4.699 4.340 0.002 0.000 0.289 115 L C 1.092 177.973 176.870 0.019 0.000 1.059 115 L CA -0.751 54.101 54.840 0.020 0.000 0.816 115 L CB 0.771 42.843 42.059 0.023 0.000 1.191 115 L HN 0.430 nan 8.230 nan 0.000 0.431 116 A N 2.711 125.541 122.820 0.017 0.000 2.498 116 A HA 0.448 4.769 4.320 0.002 0.000 0.239 116 A C 1.264 178.858 177.584 0.017 0.000 1.068 116 A CA 0.624 52.671 52.037 0.016 0.000 0.766 116 A CB 0.125 19.134 19.000 0.014 0.000 1.003 116 A HN 1.117 nan 8.150 nan 0.000 0.497 117 G N 0.869 109.679 108.800 0.016 0.000 2.159 117 G HA2 -0.126 3.835 3.960 0.002 0.000 0.256 117 G HA3 -0.126 3.835 3.960 0.002 0.000 0.256 117 G C 0.462 175.374 174.900 0.020 0.000 0.977 117 G CA 1.270 46.379 45.100 0.016 0.000 0.652 117 G HN 2.237 nan 8.290 nan 0.000 0.531 118 T N -2.808 111.761 114.554 0.024 0.000 2.940 118 T HA 0.567 4.918 4.350 0.002 0.000 0.288 118 T C 0.103 174.825 174.700 0.038 0.000 1.045 118 T CA -0.117 62.002 62.100 0.032 0.000 1.018 118 T CB 1.891 70.777 68.868 0.030 0.000 1.151 118 T HN 0.259 nan 8.240 nan 0.000 0.529 119 N N 0.081 118.811 118.700 0.051 0.000 3.124 119 N HA 0.337 5.078 4.740 0.002 0.000 0.284 119 N C 1.139 176.670 175.510 0.037 0.000 1.209 119 N CA 0.261 53.342 53.050 0.052 0.000 1.149 119 N CB -0.833 37.700 38.487 0.078 0.000 1.434 119 N HN 1.158 nan 8.380 nan 0.000 0.529 120 G N 1.386 110.203 108.800 0.028 0.000 2.160 120 G HA2 -0.275 3.687 3.960 0.002 0.000 0.251 120 G HA3 -0.275 3.687 3.960 0.002 0.000 0.251 120 G C -0.172 174.739 174.900 0.019 0.000 1.008 120 G CA 0.068 45.180 45.100 0.020 0.000 0.724 120 G HN 0.604 nan 8.290 nan 0.000 0.514 121 E N 0.162 120.375 120.200 0.023 0.000 2.314 121 E HA 0.606 4.958 4.350 0.002 0.000 0.262 121 E C 0.747 177.357 176.600 0.017 0.000 1.093 121 E CA 0.270 56.683 56.400 0.021 0.000 0.908 121 E CB 0.953 30.668 29.700 0.026 0.000 1.091 121 E HN 0.462 nan 8.360 nan 0.000 0.425 122 T N -1.935 112.628 114.554 0.015 0.000 2.865 122 T HA 0.554 4.905 4.350 0.002 0.000 0.294 122 T C -0.240 174.473 174.700 0.022 0.000 1.119 122 T CA -0.804 61.304 62.100 0.013 0.000 1.007 122 T CB 1.983 70.852 68.868 0.001 0.000 1.225 122 T HN 0.391 nan 8.240 nan 0.000 0.515 123 T N -0.615 113.954 114.554 0.026 0.000 2.742 123 T HA 0.717 5.069 4.350 0.002 0.000 0.282 123 T C -1.070 173.654 174.700 0.039 0.000 1.025 123 T CA -0.436 61.694 62.100 0.050 0.000 1.020 123 T CB 1.689 70.595 68.868 0.064 0.000 1.317 123 T HN 0.856 nan 8.240 nan 0.000 0.538 124 T N 1.922 116.531 114.554 0.092 0.000 2.863 124 T HA 0.577 4.928 4.350 0.002 0.000 0.285 124 T C -0.752 173.995 174.700 0.078 0.000 1.009 124 T CA -0.715 61.383 62.100 -0.003 0.000 0.989 124 T CB 1.577 70.373 68.868 -0.120 0.000 1.004 124 T HN 0.727 nan 8.240 nan 0.000 0.455 125 Q N 0.633 120.376 119.800 -0.095 0.000 2.240 125 Q HA 0.780 5.121 4.340 0.002 0.000 0.260 125 Q C 0.455 176.365 176.000 -0.149 0.000 1.018 125 Q CA -1.037 54.770 55.803 0.007 0.000 0.898 125 Q CB 1.541 30.279 28.738 -0.000 0.000 1.301 125 Q HN 0.859 nan 8.270 nan 0.000 0.469 126 G N -0.268 108.600 108.800 0.114 0.000 2.321 126 G HA2 -0.150 3.811 3.960 0.002 0.000 0.174 126 G HA3 -0.150 3.811 3.960 0.002 0.000 0.174 126 G C 0.341 175.488 174.900 0.411 0.000 1.008 126 G CA 0.006 45.188 45.100 0.136 0.000 0.739 126 G HN 0.488 nan 8.290 nan 0.000 0.502 127 L N 0.645 122.114 121.223 0.411 0.000 2.240 127 L HA 0.184 4.525 4.340 0.002 0.000 0.211 127 L C 0.496 177.466 176.870 0.167 0.000 1.106 127 L CA 0.259 55.264 54.840 0.274 0.000 0.793 127 L CB -0.262 41.902 42.059 0.175 0.000 0.927 127 L HN 0.052 nan 8.230 nan 0.000 0.446 128 D N 1.398 121.878 120.400 0.134 0.000 2.434 128 D HA 0.194 4.835 4.640 0.002 0.000 0.252 128 D C 1.251 177.596 176.300 0.075 0.000 1.185 128 D CA 1.145 55.196 54.000 0.085 0.000 0.886 128 D CB 0.737 41.575 40.800 0.063 0.000 1.148 128 D HN 0.291 nan 8.370 nan 0.000 0.483 129 G N 2.136 110.970 108.800 0.058 0.000 2.168 129 G HA2 -0.345 3.616 3.960 0.002 0.000 0.257 129 G HA3 -0.345 3.616 3.960 0.002 0.000 0.257 129 G C 0.995 175.931 174.900 0.059 0.000 0.997 129 G CA 0.529 45.654 45.100 0.042 0.000 0.708 129 G HN 0.514 nan 8.290 nan 0.000 0.520 130 L N 0.999 122.280 121.223 0.097 0.000 2.083 130 L HA 0.121 4.462 4.340 0.002 0.000 0.209 130 L C 2.708 179.638 176.870 0.101 0.000 1.083 130 L CA 3.028 57.950 54.840 0.137 0.000 0.752 130 L CB -0.758 41.417 42.059 0.193 0.000 0.899 130 L HN 0.384 nan 8.230 nan 0.000 0.433 131 S N -0.771 114.969 115.700 0.066 0.000 2.356 131 S HA -0.211 4.260 4.470 0.002 0.000 0.223 131 S C 1.855 176.473 174.600 0.030 0.000 1.032 131 S CA 1.566 59.793 58.200 0.046 0.000 1.005 131 S CB -0.210 63.009 63.200 0.030 0.000 0.867 131 S HN 0.597 nan 8.310 nan 0.000 0.449 132 E N 0.954 121.162 120.200 0.013 0.000 2.077 132 E HA -0.032 4.319 4.350 0.002 0.000 0.193 132 E C 2.357 178.928 176.600 -0.050 0.000 0.989 132 E CA 1.031 57.422 56.400 -0.014 0.000 0.800 132 E CB -0.193 29.495 29.700 -0.020 0.000 0.746 132 E HN 0.470 nan 8.360 nan 0.000 0.452 133 R N -0.295 120.173 120.500 -0.053 0.000 2.081 133 R HA -0.086 4.255 4.340 0.002 0.000 0.235 133 R C 2.397 178.606 176.300 -0.152 0.000 1.131 133 R CA 1.407 57.400 56.100 -0.178 0.000 0.960 133 R CB -0.685 29.574 30.300 -0.069 0.000 0.856 133 R HN 0.251 nan 8.270 nan 0.000 0.436 134 C N 0.149 119.493 119.300 0.074 0.000 2.429 134 C HA -0.081 4.380 4.460 0.002 0.000 0.277 134 C C 2.952 178.001 174.990 0.099 0.000 1.262 134 C CA 0.806 59.928 59.018 0.172 0.000 1.733 134 C CB -0.952 26.873 27.740 0.143 0.000 2.010 134 C HN 0.610 nan 8.230 nan 0.000 0.483 135 A N -0.262 122.580 122.820 0.037 0.000 1.940 135 A HA -0.262 4.059 4.320 0.002 0.000 0.219 135 A C 2.052 179.644 177.584 0.014 0.000 1.176 135 A CA 2.241 54.292 52.037 0.025 0.000 0.631 135 A CB -0.616 18.389 19.000 0.007 0.000 0.814 135 A HN 0.610 nan 8.150 nan 0.000 0.446 136 Q N -1.422 118.354 119.800 -0.041 0.000 2.083 136 Q HA -0.117 4.224 4.340 0.002 0.000 0.198 136 Q C 1.707 177.722 176.000 0.025 0.000 0.969 136 Q CA 1.732 57.503 55.803 -0.053 0.000 0.838 136 Q CB -0.530 28.117 28.738 -0.152 0.000 0.900 136 Q HN 0.673 nan 8.270 nan 0.000 0.436 137 Y N 0.371 120.710 120.300 0.065 0.000 2.224 137 Y HA -0.146 4.405 4.550 0.002 0.000 0.289 137 Y C 2.177 178.075 175.900 -0.004 0.000 1.146 137 Y CA 1.494 59.610 58.100 0.026 0.000 1.182 137 Y CB -0.503 37.962 38.460 0.010 0.000 0.983 137 Y HN 0.120 nan 8.280 nan 0.000 0.524 138 K N 0.871 121.371 120.400 0.166 0.000 2.026 138 K HA -0.141 4.180 4.320 0.002 0.000 0.208 138 K C 1.881 178.522 176.600 0.068 0.000 1.048 138 K CA 1.600 57.944 56.287 0.094 0.000 0.929 138 K CB -0.168 32.377 32.500 0.075 0.000 0.713 138 K HN 0.077 nan 8.250 nan 0.000 0.439 139 K N 0.228 120.667 120.400 0.065 0.000 2.147 139 K HA -0.106 4.216 4.320 0.002 0.000 0.205 139 K C 0.624 177.257 176.600 0.055 0.000 1.049 139 K CA 1.350 57.667 56.287 0.050 0.000 0.936 139 K CB -0.033 32.492 32.500 0.042 0.000 0.722 139 K HN 0.265 nan 8.250 nan 0.000 0.446 140 D N -0.676 119.770 120.400 0.077 0.000 2.319 140 D HA 0.057 4.698 4.640 0.002 0.000 0.230 140 D C 0.979 177.273 176.300 -0.010 0.000 1.094 140 D CA 0.517 54.552 54.000 0.059 0.000 0.856 140 D CB 0.838 41.712 40.800 0.123 0.000 0.915 140 D HN 0.426 nan 8.370 nan 0.000 0.517 141 G N 0.198 109.000 108.800 0.004 0.000 2.201 141 G HA2 -0.160 3.801 3.960 0.002 0.000 0.212 141 G HA3 -0.160 3.801 3.960 0.002 0.000 0.212 141 G C 0.513 175.393 174.900 -0.033 0.000 0.994 141 G CA -0.039 45.050 45.100 -0.019 0.000 0.644 141 G HN 0.554 nan 8.290 nan 0.000 0.508 142 A N 0.191 122.987 122.820 -0.039 0.000 2.331 142 A HA 0.652 4.973 4.320 0.002 0.000 0.283 142 A C 0.682 178.258 177.584 -0.014 0.000 1.142 142 A CA 0.534 52.518 52.037 -0.088 0.000 0.812 142 A CB 0.548 19.452 19.000 -0.160 0.000 1.074 142 A HN 0.101 nan 8.150 nan 0.000 0.497 143 D N 0.123 120.530 120.400 0.011 0.000 2.479 143 D HA 0.219 4.860 4.640 0.002 0.000 0.216 143 D C -0.389 176.040 176.300 0.215 0.000 1.110 143 D CA 0.847 54.917 54.000 0.117 0.000 0.841 143 D CB 0.422 41.315 40.800 0.154 0.000 1.040 143 D HN 0.541 nan 8.370 nan 0.000 0.505 144 F N -0.093 119.857 119.950 -0.000 0.000 2.643 144 F HA 0.800 5.328 4.527 0.002 0.000 0.314 144 F C -1.416 174.396 175.800 0.021 0.000 1.096 144 F CA -1.597 56.407 58.000 0.008 0.000 0.953 144 F CB 1.149 40.146 39.000 -0.005 0.000 1.345 144 F HN -0.193 nan 8.300 nan 0.000 0.468 145 A N 1.812 124.750 122.820 0.197 0.000 2.435 145 A HA 0.809 5.130 4.320 0.002 0.000 0.296 145 A C -1.547 176.221 177.584 0.307 0.000 1.147 145 A CA -0.918 51.202 52.037 0.138 0.000 0.775 145 A CB 2.005 21.163 19.000 0.263 0.000 1.340 145 A HN 0.825 nan 8.150 nan 0.000 0.427 146 K N 1.042 121.568 120.400 0.210 0.000 2.378 146 K HA 0.411 4.733 4.320 0.002 0.000 0.252 146 K C -2.220 174.447 176.600 0.111 0.000 0.931 146 K CA -0.346 56.055 56.287 0.190 0.000 0.794 146 K CB 1.731 34.291 32.500 0.100 0.000 1.181 146 K HN 0.805 nan 8.250 nan 0.000 0.425 147 W N 6.292 127.440 121.300 -0.253 0.000 3.036 147 W HA 0.333 4.994 4.660 0.002 0.000 0.337 147 W C -1.629 174.714 176.519 -0.294 0.000 1.055 147 W CA -0.559 56.491 57.345 -0.492 0.000 1.248 147 W CB 1.120 29.732 29.460 -1.413 0.000 1.335 147 W HN 0.724 nan 8.180 nan 0.000 0.446 148 R N 5.204 125.585 120.500 -0.199 0.000 2.295 148 R HA 0.626 4.967 4.340 0.002 0.000 0.324 148 R C -1.154 175.104 176.300 -0.070 0.000 0.968 148 R CA 0.021 56.079 56.100 -0.069 0.000 0.837 148 R CB 0.880 31.132 30.300 -0.081 0.000 1.133 148 R HN 0.424 nan 8.270 nan 0.000 0.450 149 C N 4.035 123.374 119.300 0.066 0.000 2.391 149 C HA 0.615 5.076 4.460 0.002 0.000 0.339 149 C C -0.512 174.495 174.990 0.027 0.000 1.205 149 C CA -0.532 58.528 59.018 0.070 0.000 1.937 149 C CB 1.487 29.305 27.740 0.129 0.000 2.341 149 C HN 0.573 nan 8.230 nan 0.000 0.516 150 V N 4.687 124.610 119.914 0.014 0.000 2.487 150 V HA 0.577 4.698 4.120 0.002 0.000 0.298 150 V C -0.394 175.708 176.094 0.013 0.000 1.028 150 V CA -0.325 61.981 62.300 0.009 0.000 0.860 150 V CB 1.412 33.232 31.823 -0.005 0.000 0.991 150 V HN 0.688 nan 8.190 nan 0.000 0.427 151 L N 3.818 125.050 121.223 0.014 0.000 2.354 151 L HA 0.713 5.055 4.340 0.002 0.000 0.264 151 L C -0.473 176.403 176.870 0.010 0.000 1.008 151 L CA -0.737 54.110 54.840 0.012 0.000 0.819 151 L CB 2.492 44.556 42.059 0.010 0.000 1.339 151 L HN 0.555 nan 8.230 nan 0.000 0.420 152 K N 1.883 122.287 120.400 0.007 0.000 2.371 152 K HA 0.593 4.914 4.320 0.002 0.000 0.251 152 K C -1.292 175.298 176.600 -0.017 0.000 0.934 152 K CA -0.598 55.692 56.287 0.005 0.000 0.798 152 K CB 1.980 34.490 32.500 0.016 0.000 1.204 152 K HN 0.492 nan 8.250 nan 0.000 0.427 153 I N 3.391 123.927 120.570 -0.057 0.000 2.325 153 I HA 0.353 4.524 4.170 0.002 0.000 0.291 153 I C 0.560 176.647 176.117 -0.049 0.000 1.019 153 I CA -0.075 61.147 61.300 -0.130 0.000 1.302 153 I CB 1.319 39.045 38.000 -0.456 0.000 1.401 153 I HN 0.789 nan 8.210 nan 0.000 0.485 154 G N 3.910 112.694 108.800 -0.025 0.000 2.870 154 G HA2 0.201 4.162 3.960 0.002 0.000 0.299 154 G HA3 0.201 4.162 3.960 0.002 0.000 0.299 154 G C 0.173 175.049 174.900 -0.039 0.000 1.324 154 G CA -0.342 44.750 45.100 -0.014 0.000 0.808 154 G HN 0.566 nan 8.290 nan 0.000 0.535 155 E N -1.111 119.018 120.200 -0.117 0.000 2.085 155 E HA -0.138 4.213 4.350 0.002 0.000 0.194 155 E C 1.006 177.506 176.600 -0.166 0.000 0.994 155 E CA 1.437 57.701 56.400 -0.227 0.000 0.801 155 E CB -0.048 29.373 29.700 -0.464 0.000 0.743 155 E HN 0.635 nan 8.360 nan 0.000 0.453 156 H N -1.217 117.864 119.070 0.019 0.000 2.767 156 H HA 0.182 4.739 4.556 0.002 0.000 0.260 156 H C -0.613 174.727 175.328 0.019 0.000 1.172 156 H CA -0.004 56.056 56.048 0.019 0.000 1.048 156 H CB 0.950 30.723 29.762 0.017 0.000 1.697 156 H HN 0.024 nan 8.280 nan 0.000 0.606 157 T N -1.253 113.359 114.554 0.098 0.000 2.906 157 T HA 0.360 4.711 4.350 0.002 0.000 0.295 157 T C -3.115 171.606 174.700 0.035 0.000 1.075 157 T CA -2.511 59.626 62.100 0.063 0.000 1.005 157 T CB 2.920 71.814 68.868 0.043 0.000 1.136 157 T HN -0.173 nan 8.240 nan 0.000 0.498 158 P HA 0.228 nan 4.420 nan 0.000 0.276 158 P C 0.163 177.491 177.300 0.046 0.000 1.230 158 P CA -0.202 62.917 63.100 0.032 0.000 0.776 158 P CB 0.846 32.557 31.700 0.018 0.000 0.888 159 S N 2.087 117.815 115.700 0.046 0.000 2.624 159 S HA 0.375 4.846 4.470 0.002 0.000 0.263 159 S C 1.630 176.249 174.600 0.033 0.000 1.287 159 S CA -0.041 58.186 58.200 0.045 0.000 0.990 159 S CB 0.511 63.735 63.200 0.041 0.000 0.950 159 S HN 0.501 nan 8.310 nan 0.000 0.561 160 A N 0.645 123.482 122.820 0.030 0.000 1.908 160 A HA -0.054 4.268 4.320 0.002 0.000 0.218 160 A C 2.061 179.657 177.584 0.020 0.000 1.181 160 A CA 1.704 53.755 52.037 0.023 0.000 0.627 160 A CB -1.119 17.894 19.000 0.021 0.000 0.818 160 A HN 0.955 nan 8.150 nan 0.000 0.445 161 L N -0.247 120.989 121.223 0.020 0.000 2.017 161 L HA -0.051 4.290 4.340 0.002 0.000 0.208 161 L C 2.667 179.550 176.870 0.021 0.000 1.073 161 L CA 2.327 57.179 54.840 0.020 0.000 0.745 161 L CB -0.875 41.196 42.059 0.020 0.000 0.894 161 L HN 0.333 nan 8.230 nan 0.000 0.432 162 A N -0.164 122.670 122.820 0.023 0.000 1.908 162 A HA -0.201 4.120 4.320 0.002 0.000 0.218 162 A C 2.277 179.872 177.584 0.019 0.000 1.181 162 A CA 2.241 54.292 52.037 0.023 0.000 0.627 162 A CB -0.934 18.081 19.000 0.025 0.000 0.818 162 A HN 0.549 nan 8.150 nan 0.000 0.445 163 I N -1.034 119.545 120.570 0.015 0.000 2.142 163 I HA -0.264 3.907 4.170 0.002 0.000 0.240 163 I C 2.774 178.893 176.117 0.003 0.000 1.078 163 I CA 1.667 62.971 61.300 0.006 0.000 1.343 163 I CB -0.367 37.635 38.000 0.003 0.000 1.046 163 I HN 0.400 nan 8.210 nan 0.000 0.405 164 M N 0.939 120.544 119.600 0.008 0.000 2.086 164 M HA -0.240 4.242 4.480 0.002 0.000 0.261 164 M C 2.217 178.523 176.300 0.010 0.000 1.067 164 M CA 2.127 57.432 55.300 0.009 0.000 1.116 164 M CB -0.688 31.921 32.600 0.014 0.000 1.348 164 M HN 0.166 nan 8.290 nan 0.000 0.407 165 E N 0.793 121.003 120.200 0.017 0.000 2.072 165 E HA -0.156 4.195 4.350 0.002 0.000 0.191 165 E C 1.637 178.250 176.600 0.022 0.000 0.985 165 E CA 1.859 58.273 56.400 0.023 0.000 0.801 165 E CB -0.530 29.189 29.700 0.031 0.000 0.750 165 E HN 0.561 nan 8.360 nan 0.000 0.452 166 N N 0.083 118.797 118.700 0.023 0.000 2.188 166 N HA -0.111 4.630 4.740 0.002 0.000 0.184 166 N C 1.651 177.155 175.510 -0.010 0.000 1.018 166 N CA 1.313 54.383 53.050 0.032 0.000 0.858 166 N CB -0.219 38.289 38.487 0.036 0.000 0.989 166 N HN 0.314 nan 8.380 nan 0.000 0.426 167 A N 1.305 124.105 122.820 -0.033 0.000 1.902 167 A HA -0.162 4.159 4.320 0.002 0.000 0.217 167 A C 2.120 179.635 177.584 -0.114 0.000 1.181 167 A CA 1.577 53.568 52.037 -0.076 0.000 0.623 167 A CB -0.722 18.241 19.000 -0.061 0.000 0.818 167 A HN 0.309 nan 8.150 nan 0.000 0.443 168 N N -0.498 118.156 118.700 -0.076 0.000 2.142 168 N HA -0.119 4.622 4.740 0.002 0.000 0.186 168 N C 1.529 176.913 175.510 -0.210 0.000 1.023 168 N CA 1.489 54.473 53.050 -0.109 0.000 0.852 168 N CB -0.254 38.237 38.487 0.006 0.000 0.998 168 N HN 0.144 nan 8.380 nan 0.000 0.424 169 V N 0.310 120.152 119.914 -0.120 0.000 2.515 169 V HA -0.068 4.053 4.120 0.002 0.000 0.250 169 V C 1.973 177.860 176.094 -0.345 0.000 1.058 169 V CA 1.186 63.398 62.300 -0.147 0.000 1.064 169 V CB -0.334 31.519 31.823 0.050 0.000 0.675 169 V HN 0.352 nan 8.190 nan 0.000 0.461 170 L N -0.072 120.981 121.223 -0.283 0.000 2.083 170 L HA -0.097 4.244 4.340 0.002 0.000 0.209 170 L C 2.704 179.405 176.870 -0.281 0.000 1.083 170 L CA 1.542 56.198 54.840 -0.308 0.000 0.752 170 L CB -0.711 41.250 42.059 -0.164 0.000 0.899 170 L HN 0.421 nan 8.230 nan 0.000 0.433 171 A N -0.444 122.149 122.820 -0.379 0.000 1.898 171 A HA -0.150 4.171 4.320 0.002 0.000 0.216 171 A C 2.370 179.642 177.584 -0.520 0.000 1.181 171 A CA 1.034 52.775 52.037 -0.493 0.000 0.620 171 A CB -0.317 18.224 19.000 -0.764 0.000 0.819 171 A HN 0.205 nan 8.150 nan 0.000 0.442 172 R N -1.210 118.971 120.500 -0.531 0.000 2.073 172 R HA -0.165 4.177 4.340 0.002 0.000 0.234 172 R C 2.113 178.261 176.300 -0.253 0.000 1.134 172 R CA 1.856 57.776 56.100 -0.300 0.000 0.952 172 R CB -1.254 28.927 30.300 -0.197 0.000 0.850 172 R HN 0.784 nan 8.270 nan 0.000 0.433 173 Y N 1.085 121.062 120.300 -0.538 0.000 2.128 173 Y HA -0.212 4.339 4.550 0.002 0.000 0.284 173 Y C 2.176 177.889 175.900 -0.313 0.000 1.154 173 Y CA 1.550 59.300 58.100 -0.583 0.000 1.149 173 Y CB -0.632 37.086 38.460 -1.236 0.000 0.976 173 Y HN 0.050 nan 8.280 nan 0.000 0.505 174 A N -0.263 122.131 122.820 -0.710 0.000 1.902 174 A HA -0.214 4.107 4.320 0.002 0.000 0.217 174 A C 2.550 179.927 177.584 -0.344 0.000 1.181 174 A CA 2.100 53.744 52.037 -0.656 0.000 0.623 174 A CB -1.540 17.234 19.000 -0.377 0.000 0.818 174 A HN 0.585 nan 8.150 nan 0.000 0.443 175 S N -0.407 115.162 115.700 -0.218 0.000 2.356 175 S HA -0.136 4.335 4.470 0.002 0.000 0.223 175 S C 1.918 176.472 174.600 -0.077 0.000 1.032 175 S CA 1.525 59.675 58.200 -0.084 0.000 1.005 175 S CB -0.527 62.669 63.200 -0.007 0.000 0.867 175 S HN 0.485 nan 8.310 nan 0.000 0.449 176 I N 0.844 121.354 120.570 -0.100 0.000 2.226 176 I HA -0.211 3.960 4.170 0.002 0.000 0.245 176 I C 2.595 178.679 176.117 -0.055 0.000 1.100 176 I CA 0.916 62.186 61.300 -0.050 0.000 1.374 176 I CB -0.577 37.411 38.000 -0.019 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.437 119.655 119.300 -0.137 0.000 2.413 177 C HA -0.195 4.266 4.460 0.002 0.000 0.276 177 C C 2.846 177.805 174.990 -0.053 0.000 1.236 177 C CA 0.959 59.913 59.018 -0.106 0.000 1.735 177 C CB -1.119 26.468 27.740 -0.255 0.000 2.031 177 C HN 0.518 nan 8.230 nan 0.000 0.474 178 Q N -0.244 119.517 119.800 -0.066 0.000 2.226 178 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 178 Q C 2.185 178.187 176.000 0.003 0.000 0.975 178 Q CA 0.993 56.791 55.803 -0.008 0.000 0.866 178 Q CB -0.256 28.492 28.738 0.016 0.000 0.915 178 Q HN 0.672 nan 8.270 nan 0.000 0.440 179 Q N 0.113 119.911 119.800 -0.004 0.000 2.369 179 Q HA -0.012 4.329 4.340 0.002 0.000 0.206 179 Q C 0.707 176.713 176.000 0.010 0.000 0.963 179 Q CA 0.745 56.551 55.803 0.003 0.000 0.894 179 Q CB 0.180 28.921 28.738 0.005 0.000 0.965 179 Q HN 0.402 nan 8.270 nan 0.000 0.475 180 N N -0.744 117.966 118.700 0.016 0.000 2.234 180 N HA 0.114 4.855 4.740 0.002 0.000 0.227 180 N C 0.330 175.861 175.510 0.036 0.000 1.151 180 N CA 0.587 53.654 53.050 0.028 0.000 0.865 180 N CB 1.406 39.917 38.487 0.040 0.000 1.066 180 N HN 0.237 nan 8.380 nan 0.000 0.515 181 G N 1.214 110.033 108.800 0.032 0.000 2.179 181 G HA2 -0.234 3.728 3.960 0.002 0.000 0.257 181 G HA3 -0.234 3.728 3.960 0.002 0.000 0.257 181 G C -0.118 174.818 174.900 0.059 0.000 1.010 181 G CA -0.068 45.058 45.100 0.043 0.000 0.736 181 G HN 0.245 nan 8.290 nan 0.000 0.513 182 I N 0.732 121.336 120.570 0.056 0.000 2.378 182 I HA 0.351 4.523 4.170 0.002 0.000 0.291 182 I C 0.728 176.884 176.117 0.064 0.000 0.992 182 I CA -1.155 60.189 61.300 0.073 0.000 1.154 182 I CB 1.678 39.723 38.000 0.074 0.000 1.315 182 I HN -0.141 nan 8.210 nan 0.000 0.448 183 V N 9.304 129.286 119.914 0.112 0.000 2.439 183 V HA 0.186 4.307 4.120 0.002 0.000 0.271 183 V C -1.907 174.242 176.094 0.092 0.000 1.040 183 V CA -1.119 61.233 62.300 0.087 0.000 1.002 183 V CB 0.953 32.828 31.823 0.085 0.000 1.000 183 V HN 0.565 nan 8.190 nan 0.000 0.477 184 P HA 0.377 nan 4.420 nan 0.000 0.292 184 P C -0.673 176.673 177.300 0.076 0.000 1.287 184 P CA -0.342 62.717 63.100 -0.068 0.000 0.800 184 P CB 1.318 32.702 31.700 -0.527 0.000 0.945 185 I N 3.695 124.420 120.570 0.259 0.000 2.304 185 I HA 0.150 4.322 4.170 0.002 0.000 0.291 185 I C 0.361 176.628 176.117 0.249 0.000 1.018 185 I CA -0.989 60.419 61.300 0.179 0.000 1.260 185 I CB 1.446 39.555 38.000 0.181 0.000 1.390 185 I HN 0.020 nan 8.210 nan 0.000 0.475 186 V N 6.663 126.654 119.914 0.128 0.000 2.427 186 V HA 0.086 4.207 4.120 0.002 0.000 0.268 186 V C 0.466 176.589 176.094 0.049 0.000 1.046 186 V CA -0.173 62.189 62.300 0.103 0.000 0.970 186 V CB 0.747 32.543 31.823 -0.045 0.000 1.001 186 V HN 0.730 nan 8.190 nan 0.000 0.476 187 E N 8.212 128.460 120.200 0.080 0.000 2.346 187 E HA 0.345 4.696 4.350 0.002 0.000 0.239 187 E C -2.616 174.014 176.600 0.051 0.000 0.943 187 E CA -1.893 54.541 56.400 0.057 0.000 0.751 187 E CB 1.698 31.443 29.700 0.076 0.000 1.241 187 E HN 0.475 nan 8.360 nan 0.000 0.423 188 P HA 0.185 nan 4.420 nan 0.000 0.220 188 P C -0.869 176.445 177.300 0.023 0.000 1.828 188 P CA -0.352 62.758 63.100 0.016 0.000 1.159 188 P CB 0.356 32.045 31.700 -0.018 0.000 1.758 189 E N 3.842 124.061 120.200 0.033 0.000 2.290 189 E HA 0.227 4.578 4.350 0.002 0.000 0.277 189 E C -0.671 175.947 176.600 0.031 0.000 1.035 189 E CA -0.539 55.884 56.400 0.038 0.000 0.873 189 E CB 0.417 30.140 29.700 0.038 0.000 1.029 189 E HN 0.369 nan 8.360 nan 0.000 0.419 190 I N 6.464 127.056 120.570 0.037 0.000 2.307 190 I HA 0.149 4.320 4.170 0.002 0.000 0.289 190 I C 0.125 176.267 176.117 0.042 0.000 1.021 190 I CA -0.646 60.670 61.300 0.028 0.000 1.224 190 I CB 0.757 38.769 38.000 0.021 0.000 1.376 190 I HN 0.502 nan 8.210 nan 0.000 0.470 191 L N 8.585 129.831 121.223 0.038 0.000 2.506 191 L HA 0.073 4.414 4.340 0.002 0.000 0.281 191 L C -1.049 175.880 176.870 0.098 0.000 1.228 191 L CA -0.839 54.031 54.840 0.051 0.000 0.850 191 L CB 0.195 42.278 42.059 0.039 0.000 1.110 191 L HN 0.471 nan 8.230 nan 0.000 0.496 192 P HA 0.035 nan 4.420 nan 0.000 0.255 192 P C -0.355 177.064 177.300 0.199 0.000 1.248 192 P CA -0.116 63.082 63.100 0.164 0.000 0.807 192 P CB 0.113 31.865 31.700 0.088 0.000 1.150 193 D N 1.069 121.563 120.400 0.156 0.000 2.533 193 D HA 0.360 5.001 4.640 0.002 0.000 0.236 193 D C 1.330 177.765 176.300 0.224 0.000 1.137 193 D CA 1.841 55.930 54.000 0.149 0.000 0.867 193 D CB -0.062 40.793 40.800 0.091 0.000 1.170 193 D HN 0.267 nan 8.370 nan 0.000 0.474 194 G N 1.979 110.863 108.800 0.140 0.000 2.371 194 G HA2 0.035 3.997 3.960 0.002 0.000 0.663 194 G HA3 0.035 3.997 3.960 0.002 0.000 0.663 194 G C -0.582 174.290 174.900 -0.047 0.000 1.311 194 G CA -0.242 44.931 45.100 0.123 0.000 0.985 194 G HN 0.522 nan 8.290 nan 0.000 0.566 195 D N -0.749 119.641 120.400 -0.017 0.000 2.463 195 D HA 0.091 4.733 4.640 0.002 0.000 0.224 195 D C 0.912 177.167 176.300 -0.076 0.000 1.174 195 D CA 0.132 54.086 54.000 -0.078 0.000 0.829 195 D CB -0.672 40.115 40.800 -0.022 0.000 0.993 195 D HN 0.842 nan 8.370 nan 0.000 0.497 196 H N 0.139 119.231 119.070 0.037 0.000 2.679 196 H HA 0.305 4.862 4.556 0.002 0.000 0.369 196 H C -0.110 175.251 175.328 0.055 0.000 1.178 196 H CA -0.195 55.876 56.048 0.039 0.000 1.419 196 H CB 0.617 30.400 29.762 0.036 0.000 1.458 196 H HN 0.038 nan 8.280 nan 0.000 0.605 197 D N 0.864 121.357 120.400 0.155 0.000 2.506 197 D HA 0.016 4.657 4.640 0.002 0.000 0.272 197 D C 1.365 177.706 176.300 0.068 0.000 1.214 197 D CA -0.882 53.199 54.000 0.135 0.000 1.067 197 D CB 0.799 41.725 40.800 0.209 0.000 1.117 197 D HN 0.420 nan 8.370 nan 0.000 0.578 198 L N -0.191 120.930 121.223 -0.170 0.000 2.017 198 L HA -0.089 4.252 4.340 0.002 0.000 0.208 198 L C 2.043 178.879 176.870 -0.055 0.000 1.073 198 L CA 1.910 56.563 54.840 -0.312 0.000 0.745 198 L CB -0.675 40.855 42.059 -0.881 0.000 0.894 198 L HN 0.417 nan 8.230 nan 0.000 0.432 199 K N -1.043 119.357 120.400 0.000 0.000 2.103 199 K HA -0.239 4.082 4.320 0.002 0.000 0.207 199 K C 2.270 178.930 176.600 0.100 0.000 1.048 199 K CA 1.508 57.827 56.287 0.053 0.000 0.930 199 K CB -0.164 32.357 32.500 0.035 0.000 0.716 199 K HN 0.146 nan 8.250 nan 0.000 0.444 200 R N 1.042 121.604 120.500 0.103 0.000 2.066 200 R HA -0.116 4.225 4.340 0.002 0.000 0.232 200 R C 2.311 178.685 176.300 0.123 0.000 1.131 200 R CA 1.633 57.801 56.100 0.113 0.000 0.955 200 R CB -1.083 29.287 30.300 0.117 0.000 0.851 200 R HN 0.318 nan 8.270 nan 0.000 0.432 201 C N 0.359 119.738 119.300 0.130 0.000 2.425 201 C HA -0.060 4.401 4.460 0.002 0.000 0.277 201 C C 2.651 177.695 174.990 0.090 0.000 1.280 201 C CA 1.322 60.394 59.018 0.090 0.000 1.744 201 C CB -0.915 26.910 27.740 0.142 0.000 1.989 201 C HN 0.674 nan 8.230 nan 0.000 0.491 202 Q N -1.436 118.429 119.800 0.109 0.000 2.084 202 Q HA -0.235 4.106 4.340 0.002 0.000 0.202 202 Q C 2.076 178.152 176.000 0.127 0.000 0.978 202 Q CA 2.151 58.024 55.803 0.116 0.000 0.844 202 Q CB -0.476 28.348 28.738 0.142 0.000 0.898 202 Q HN 0.870 nan 8.270 nan 0.000 0.426 203 Y N 0.291 120.615 120.300 0.039 0.000 2.097 203 Y HA -0.266 4.286 4.550 0.002 0.000 0.282 203 Y C 2.043 177.958 175.900 0.024 0.000 1.152 203 Y CA 1.819 59.940 58.100 0.034 0.000 1.136 203 Y CB -0.426 38.050 38.460 0.027 0.000 0.975 203 Y HN -0.066 nan 8.280 nan 0.000 0.498 204 V N -0.382 119.596 119.914 0.108 0.000 2.332 204 V HA -0.351 3.770 4.120 0.002 0.000 0.248 204 V C 2.281 178.343 176.094 -0.052 0.000 1.055 204 V CA 2.455 64.756 62.300 0.002 0.000 1.038 204 V CB -1.201 30.641 31.823 0.032 0.000 0.651 204 V HN 0.507 nan 8.190 nan 0.000 0.450 205 T N -0.501 114.046 114.554 -0.011 0.000 2.720 205 T HA -0.226 4.125 4.350 0.002 0.000 0.268 205 T C 1.823 176.509 174.700 -0.024 0.000 1.037 205 T CA 1.786 63.886 62.100 -0.000 0.000 1.144 205 T CB -0.249 68.641 68.868 0.035 0.000 0.864 205 T HN 0.596 nan 8.240 nan 0.000 0.444 206 E N 0.459 120.628 120.200 -0.053 0.000 2.077 206 E HA -0.126 4.226 4.350 0.002 0.000 0.193 206 E C 2.404 178.941 176.600 -0.106 0.000 0.989 206 E CA 0.788 57.148 56.400 -0.066 0.000 0.800 206 E CB 0.050 29.702 29.700 -0.080 0.000 0.746 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 K N 0.396 120.674 120.400 -0.203 0.000 2.097 207 K HA -0.064 4.257 4.320 0.002 0.000 0.205 207 K C 2.189 178.740 176.600 -0.082 0.000 1.050 207 K CA 0.607 56.786 56.287 -0.180 0.000 0.938 207 K CB -0.547 31.791 32.500 -0.271 0.000 0.718 207 K HN 0.060 nan 8.250 nan 0.000 0.442 208 V N 1.889 121.765 119.914 -0.062 0.000 2.307 208 V HA -0.183 3.938 4.120 0.002 0.000 0.245 208 V C 2.418 178.501 176.094 -0.018 0.000 1.045 208 V CA 1.367 63.648 62.300 -0.033 0.000 1.024 208 V CB -0.433 31.376 31.823 -0.022 0.000 0.651 208 V HN 0.172 nan 8.190 nan 0.000 0.449 209 L N 0.015 121.243 121.223 0.007 0.000 2.141 209 L HA -0.129 4.212 4.340 0.002 0.000 0.209 209 L C 2.704 179.652 176.870 0.130 0.000 1.094 209 L CA 1.373 56.256 54.840 0.071 0.000 0.763 209 L CB -0.790 41.332 42.059 0.106 0.000 0.908 209 L HN 0.371 nan 8.230 nan 0.000 0.437 210 A N 0.195 123.057 122.820 0.070 0.000 1.902 210 A HA -0.142 4.179 4.320 0.002 0.000 0.217 210 A C 2.545 180.164 177.584 0.057 0.000 1.181 210 A CA 1.668 53.751 52.037 0.076 0.000 0.623 210 A CB -0.582 18.431 19.000 0.022 0.000 0.818 210 A HN 0.388 nan 8.150 nan 0.000 0.443 211 A N -0.619 122.208 122.820 0.012 0.000 1.898 211 A HA 0.042 4.363 4.320 0.002 0.000 0.216 211 A C 2.227 179.787 177.584 -0.039 0.000 1.181 211 A CA 1.659 53.692 52.037 -0.007 0.000 0.620 211 A CB -0.878 18.112 19.000 -0.018 0.000 0.819 211 A HN 0.350 nan 8.150 nan 0.000 0.442 212 V N -1.412 118.450 119.914 -0.087 0.000 2.261 212 V HA -0.288 3.834 4.120 0.002 0.000 0.246 212 V C 2.377 178.276 176.094 -0.326 0.000 1.047 212 V CA 2.088 64.250 62.300 -0.230 0.000 1.015 212 V CB -1.013 30.607 31.823 -0.338 0.000 0.642 212 V HN 0.666 nan 8.190 nan 0.000 0.446 213 Y N 0.236 120.520 120.300 -0.026 0.000 2.352 213 Y HA -0.150 4.401 4.550 0.002 0.000 0.292 213 Y C 2.407 178.304 175.900 -0.004 0.000 1.136 213 Y CA 1.636 59.725 58.100 -0.018 0.000 1.227 213 Y CB -0.347 38.103 38.460 -0.016 0.000 0.991 213 Y HN 0.168 nan 8.280 nan 0.000 0.545 214 K N 0.806 121.258 120.400 0.088 0.000 2.057 214 K HA -0.074 4.247 4.320 0.002 0.000 0.206 214 K C 2.132 178.753 176.600 0.036 0.000 1.050 214 K CA 1.381 57.704 56.287 0.060 0.000 0.935 214 K CB -0.605 31.920 32.500 0.042 0.000 0.715 214 K HN 0.154 nan 8.250 nan 0.000 0.439 215 A N 0.761 123.586 122.820 0.008 0.000 1.902 215 A HA -0.067 4.254 4.320 0.002 0.000 0.217 215 A C 2.229 179.842 177.584 0.049 0.000 1.181 215 A CA 1.495 53.554 52.037 0.036 0.000 0.623 215 A CB -0.675 18.303 19.000 -0.037 0.000 0.818 215 A HN 0.315 nan 8.150 nan 0.000 0.443 216 L N -0.545 120.652 121.223 -0.044 0.000 2.083 216 L HA -0.167 4.175 4.340 0.002 0.000 0.209 216 L C 2.936 179.833 176.870 0.045 0.000 1.083 216 L CA 1.552 56.373 54.840 -0.032 0.000 0.752 216 L CB -0.465 41.543 42.059 -0.085 0.000 0.899 216 L HN 0.546 nan 8.230 nan 0.000 0.433 217 S N -0.217 115.518 115.700 0.059 0.000 2.355 217 S HA -0.191 4.281 4.470 0.002 0.000 0.222 217 S C 1.620 176.202 174.600 -0.030 0.000 1.031 217 S CA 1.474 59.707 58.200 0.055 0.000 0.993 217 S CB -0.170 63.071 63.200 0.069 0.000 0.859 217 S HN 0.382 nan 8.310 nan 0.000 0.453 218 D N 0.589 120.960 120.400 -0.050 0.000 2.182 218 D HA -0.078 4.563 4.640 0.002 0.000 0.201 218 D C 1.325 177.347 176.300 -0.464 0.000 0.986 218 D CA 1.100 54.987 54.000 -0.190 0.000 0.847 218 D CB -0.463 40.270 40.800 -0.112 0.000 0.942 218 D HN 0.620 nan 8.370 nan 0.000 0.467 219 H N -0.720 118.170 119.070 -0.299 0.000 2.524 219 H HA 0.079 4.636 4.556 0.002 0.000 0.280 219 H C -0.152 175.043 175.328 -0.221 0.000 1.018 219 H CA 0.105 55.978 56.048 -0.292 0.000 1.165 219 H CB -0.033 29.645 29.762 -0.140 0.000 1.411 219 H HN 0.396 nan 8.280 nan 0.000 0.569 220 H N -0.545 118.583 119.070 0.096 0.000 2.770 220 H HA -0.127 4.430 4.556 0.002 0.000 0.309 220 H C -0.106 175.279 175.328 0.094 0.000 1.206 220 H CA -0.112 55.985 56.048 0.081 0.000 1.147 220 H CB -1.475 28.324 29.762 0.061 0.000 1.422 220 H HN 0.227 nan 8.280 nan 0.000 0.420 221 I N 0.939 121.603 120.570 0.157 0.000 2.529 221 I HA -0.029 4.142 4.170 0.002 0.000 0.284 221 I C 0.927 177.155 176.117 0.185 0.000 1.082 221 I CA -0.309 61.068 61.300 0.128 0.000 1.406 221 I CB -0.117 37.908 38.000 0.043 0.000 1.405 221 I HN 0.214 nan 8.210 nan 0.000 0.548 222 Y N 6.619 126.945 120.300 0.043 0.000 2.600 222 Y HA 0.236 4.787 4.550 0.002 0.000 0.351 222 Y C 0.842 176.768 175.900 0.043 0.000 1.042 222 Y CA -0.268 57.858 58.100 0.044 0.000 1.333 222 Y CB 0.422 38.902 38.460 0.032 0.000 1.172 222 Y HN 0.502 nan 8.280 nan 0.000 0.517 223 L N 3.219 124.364 121.223 -0.130 0.000 2.127 223 L HA -0.201 4.140 4.340 0.002 0.000 0.211 223 L C 1.582 178.259 176.870 -0.322 0.000 1.089 223 L CA 1.422 56.176 54.840 -0.143 0.000 0.757 223 L CB -0.194 41.851 42.059 -0.023 0.000 0.899 223 L HN 0.519 nan 8.230 nan 0.000 0.434 224 E N 0.321 120.115 120.200 -0.677 0.000 2.268 224 E HA -0.106 4.245 4.350 0.002 0.000 0.195 224 E C 1.766 178.088 176.600 -0.464 0.000 0.995 224 E CA 0.986 57.039 56.400 -0.577 0.000 0.836 224 E CB -0.194 29.125 29.700 -0.634 0.000 0.763 224 E HN 0.423 nan 8.360 nan 0.000 0.491 225 G N 0.539 109.002 108.800 -0.562 0.000 3.609 225 G HA2 0.134 4.096 3.960 0.002 0.000 0.280 225 G HA3 0.134 4.096 3.960 0.002 0.000 0.280 225 G C -0.023 174.843 174.900 -0.057 0.000 1.155 225 G CA 0.281 45.333 45.100 -0.080 0.000 0.876 225 G HN 0.219 nan 8.290 nan 0.000 0.535 226 T N -2.422 112.062 114.554 -0.116 0.000 2.865 226 T HA 0.770 5.121 4.350 0.002 0.000 0.294 226 T C -0.871 173.764 174.700 -0.107 0.000 1.119 226 T CA -0.831 61.219 62.100 -0.083 0.000 1.007 226 T CB 2.277 71.109 68.868 -0.060 0.000 1.225 226 T HN -0.048 nan 8.240 nan 0.000 0.515 227 L N 0.579 121.745 121.223 -0.094 0.000 2.376 227 L HA 0.752 5.093 4.340 0.002 0.000 0.258 227 L C -1.483 175.326 176.870 -0.101 0.000 1.013 227 L CA -1.356 53.404 54.840 -0.135 0.000 0.822 227 L CB 2.288 44.239 42.059 -0.180 0.000 1.388 227 L HN 0.656 nan 8.230 nan 0.000 0.413 228 L N 2.082 123.213 121.223 -0.154 0.000 2.341 228 L HA 0.471 4.812 4.340 0.002 0.000 0.278 228 L C -0.622 176.132 176.870 -0.193 0.000 1.005 228 L CA -0.148 54.608 54.840 -0.140 0.000 0.818 228 L CB 1.424 43.393 42.059 -0.150 0.000 1.259 228 L HN 0.525 nan 8.230 nan 0.000 0.418 229 K N 7.171 127.503 120.400 -0.114 0.000 2.540 229 K HA 0.545 4.866 4.320 0.002 0.000 0.218 229 K C -2.785 173.790 176.600 -0.042 0.000 1.017 229 K CA -1.507 54.725 56.287 -0.091 0.000 1.029 229 K CB 0.996 33.489 32.500 -0.011 0.000 1.348 229 K HN 0.421 nan 8.250 nan 0.000 0.508 230 P HA 0.203 nan 4.420 nan 0.000 0.288 230 P C -1.225 176.178 177.300 0.171 0.000 1.297 230 P CA -0.760 62.359 63.100 0.031 0.000 0.864 230 P CB 1.024 32.721 31.700 -0.006 0.000 1.237 231 N N 0.609 119.407 118.700 0.163 0.000 2.513 231 N HA 0.169 4.910 4.740 0.002 0.000 0.274 231 N C 0.206 175.863 175.510 0.245 0.000 1.189 231 N CA -0.273 52.889 53.050 0.186 0.000 0.975 231 N CB 0.420 38.975 38.487 0.113 0.000 1.157 231 N HN 0.394 nan 8.380 nan 0.000 0.465 232 M N 0.458 120.162 119.600 0.172 0.000 2.202 232 M HA 0.126 4.607 4.480 0.002 0.000 0.316 232 M C -0.073 176.254 176.300 0.045 0.000 1.138 232 M CA -0.625 54.688 55.300 0.021 0.000 1.151 232 M CB 0.918 33.415 32.600 -0.172 0.000 1.422 232 M HN 0.219 nan 8.290 nan 0.000 0.471 233 V N 1.759 121.686 119.914 0.021 0.000 2.368 233 V HA 0.333 4.454 4.120 0.002 0.000 0.266 233 V C 0.268 176.359 176.094 -0.005 0.000 1.045 233 V CA -0.156 62.164 62.300 0.033 0.000 0.899 233 V CB 0.258 32.109 31.823 0.045 0.000 1.006 233 V HN 0.999 nan 8.190 nan 0.000 0.470 234 T N 4.257 118.815 114.554 0.006 0.000 2.864 234 T HA 0.661 5.012 4.350 0.002 0.000 0.299 234 T C -3.032 171.643 174.700 -0.042 0.000 1.166 234 T CA -2.057 60.021 62.100 -0.037 0.000 1.007 234 T CB 2.625 71.494 68.868 0.002 0.000 1.219 234 T HN 0.362 nan 8.240 nan 0.000 0.506 235 P HA 0.320 nan 4.420 nan 0.000 0.274 235 P C 0.587 177.808 177.300 -0.131 0.000 1.256 235 P CA -0.053 62.976 63.100 -0.118 0.000 0.795 235 P CB 0.091 31.767 31.700 -0.039 0.000 1.038 236 G N -0.535 107.997 108.800 -0.447 0.000 2.614 236 G HA2 -0.091 3.870 3.960 0.002 0.000 0.239 236 G HA3 -0.091 3.870 3.960 0.002 0.000 0.239 236 G C 0.858 175.662 174.900 -0.160 0.000 1.240 236 G CA 0.093 44.820 45.100 -0.622 0.000 0.842 236 G HN 0.671 nan 8.290 nan 0.000 0.584 237 H N 0.829 119.820 119.070 -0.131 0.000 2.457 237 H HA 0.010 4.567 4.556 0.002 0.000 0.297 237 H C 2.109 177.404 175.328 -0.055 0.000 1.092 237 H CA 2.038 58.051 56.048 -0.058 0.000 1.309 237 H CB 0.263 30.011 29.762 -0.023 0.000 1.382 237 H HN 0.441 nan 8.280 nan 0.000 0.535 238 A N -0.779 121.965 122.820 -0.127 0.000 2.594 238 A HA 0.226 4.547 4.320 0.002 0.000 0.287 238 A C 0.291 177.808 177.584 -0.112 0.000 1.227 238 A CA -0.058 51.889 52.037 -0.151 0.000 0.952 238 A CB -0.964 17.990 19.000 -0.077 0.000 1.161 238 A HN 0.443 nan 8.150 nan 0.000 0.524 239 C N 1.685 120.916 119.300 -0.114 0.000 2.648 239 C HA 0.329 4.790 4.460 0.002 0.000 0.419 239 C C 2.358 177.323 174.990 -0.042 0.000 1.352 239 C CA 0.882 59.861 59.018 -0.066 0.000 1.816 239 C CB -0.391 27.329 27.740 -0.033 0.000 2.598 239 C HN 0.712 nan 8.230 nan 0.000 0.598 240 T N 2.039 116.571 114.554 -0.036 0.000 2.904 240 T HA -0.083 4.269 4.350 0.002 0.000 0.267 240 T C 0.809 175.472 174.700 -0.060 0.000 1.059 240 T CA 0.833 62.906 62.100 -0.047 0.000 1.137 240 T CB -0.185 68.657 68.868 -0.042 0.000 0.879 240 T HN 0.860 nan 8.240 nan 0.000 0.467 241 Q N 1.337 121.104 119.800 -0.055 0.000 2.314 241 Q HA 0.230 4.571 4.340 0.002 0.000 0.258 241 Q C -0.773 175.103 176.000 -0.206 0.000 0.954 241 Q CA -0.396 55.311 55.803 -0.160 0.000 0.890 241 Q CB 0.496 29.127 28.738 -0.178 0.000 1.210 241 Q HN 0.149 nan 8.270 nan 0.000 0.410 242 K N 2.903 123.105 120.400 -0.330 0.000 2.156 242 K HA 0.412 4.733 4.320 0.002 0.000 0.250 242 K C -1.241 175.079 176.600 -0.466 0.000 0.955 242 K CA -0.435 55.712 56.287 -0.233 0.000 0.855 242 K CB 1.172 33.591 32.500 -0.135 0.000 1.101 242 K HN 0.487 nan 8.250 nan 0.000 0.434 243 Y N -1.106 119.159 120.300 -0.059 0.000 2.605 243 Y HA 0.287 4.838 4.550 0.002 0.000 0.343 243 Y C 0.701 176.537 175.900 -0.107 0.000 1.036 243 Y CA -0.926 57.144 58.100 -0.051 0.000 1.065 243 Y CB 1.730 40.181 38.460 -0.015 0.000 1.288 243 Y HN 0.605 nan 8.280 nan 0.000 0.481 244 S N -0.572 115.177 115.700 0.082 0.000 2.672 244 S HA 0.251 4.722 4.470 0.002 0.000 0.276 244 S C 0.471 175.037 174.600 -0.056 0.000 1.207 244 S CA -0.580 57.588 58.200 -0.053 0.000 1.002 244 S CB 0.661 63.873 63.200 0.019 0.000 0.998 244 S HN 0.749 nan 8.310 nan 0.000 0.542 245 H N 0.812 119.924 119.070 0.070 0.000 2.421 245 H HA -0.028 4.530 4.556 0.002 0.000 0.298 245 H C 1.590 176.940 175.328 0.037 0.000 1.087 245 H CA 1.846 57.922 56.048 0.046 0.000 1.330 245 H CB -0.223 29.560 29.762 0.035 0.000 1.388 245 H HN 0.694 nan 8.280 nan 0.000 0.526 246 E N 0.934 121.222 120.200 0.147 0.000 2.106 246 E HA -0.108 4.243 4.350 0.002 0.000 0.192 246 E C 2.200 178.840 176.600 0.068 0.000 0.984 246 E CA 0.743 57.196 56.400 0.088 0.000 0.806 246 E CB -0.056 29.691 29.700 0.078 0.000 0.750 246 E HN 0.580 nan 8.360 nan 0.000 0.458 247 E N 0.029 120.305 120.200 0.126 0.000 2.072 247 E HA -0.099 4.253 4.350 0.002 0.000 0.191 247 E C 2.054 178.731 176.600 0.127 0.000 0.985 247 E CA 0.698 57.225 56.400 0.212 0.000 0.801 247 E CB -0.097 29.799 29.700 0.327 0.000 0.750 247 E HN 0.242 nan 8.360 nan 0.000 0.452 248 I N 1.042 121.656 120.570 0.072 0.000 2.226 248 I HA -0.271 3.900 4.170 0.002 0.000 0.245 248 I C 2.482 178.588 176.117 -0.018 0.000 1.100 248 I CA 0.899 62.207 61.300 0.013 0.000 1.374 248 I CB -0.224 37.789 38.000 0.021 0.000 1.057 248 I HN 0.099 nan 8.210 nan 0.000 0.413 249 A N 0.210 123.022 122.820 -0.014 0.000 1.902 249 A HA -0.259 4.062 4.320 0.002 0.000 0.217 249 A C 2.255 179.784 177.584 -0.092 0.000 1.181 249 A CA 1.837 53.847 52.037 -0.045 0.000 0.623 249 A CB -0.549 18.442 19.000 -0.014 0.000 0.818 249 A HN 0.379 nan 8.150 nan 0.000 0.443 250 M N 0.235 119.725 119.600 -0.183 0.000 2.132 250 M HA 0.024 4.506 4.480 0.002 0.000 0.263 250 M C 2.123 178.179 176.300 -0.408 0.000 1.065 250 M CA 1.673 56.728 55.300 -0.409 0.000 1.122 250 M CB -0.649 31.463 32.600 -0.814 0.000 1.365 250 M HN 0.359 nan 8.290 nan 0.000 0.411 251 A N -1.191 121.489 122.820 -0.234 0.000 1.902 251 A HA -0.136 4.185 4.320 0.002 0.000 0.217 251 A C 2.201 179.802 177.584 0.029 0.000 1.181 251 A CA 2.278 54.337 52.037 0.036 0.000 0.623 251 A CB -1.381 17.716 19.000 0.162 0.000 0.818 251 A HN 0.555 nan 8.150 nan 0.000 0.443 252 T N -0.314 114.241 114.554 0.002 0.000 2.674 252 T HA -0.117 4.234 4.350 0.002 0.000 0.265 252 T C 1.892 176.641 174.700 0.082 0.000 1.039 252 T CA 1.684 63.807 62.100 0.038 0.000 1.150 252 T CB -0.468 68.383 68.868 -0.028 0.000 0.864 252 T HN 0.139 nan 8.240 nan 0.000 0.427 253 V N 1.564 121.516 119.914 0.063 0.000 2.407 253 V HA -0.174 3.947 4.120 0.002 0.000 0.248 253 V C 2.766 178.932 176.094 0.120 0.000 1.055 253 V CA 1.908 64.285 62.300 0.128 0.000 1.049 253 V CB -1.127 30.753 31.823 0.095 0.000 0.662 253 V HN 0.541 nan 8.190 nan 0.000 0.455 254 T N 0.404 114.985 114.554 0.044 0.000 2.708 254 T HA -0.139 4.213 4.350 0.002 0.000 0.266 254 T C 2.107 176.864 174.700 0.096 0.000 1.037 254 T CA 1.595 63.731 62.100 0.059 0.000 1.146 254 T CB -0.414 68.475 68.868 0.035 0.000 0.865 254 T HN 0.570 nan 8.240 nan 0.000 0.435 255 A N 1.323 124.197 122.820 0.090 0.000 1.883 255 A HA -0.031 4.290 4.320 0.002 0.000 0.217 255 A C 2.312 179.938 177.584 0.070 0.000 1.186 255 A CA 1.328 53.412 52.037 0.079 0.000 0.624 255 A CB -0.903 18.141 19.000 0.073 0.000 0.822 255 A HN 0.477 nan 8.150 nan 0.000 0.444 256 L N -1.384 119.881 121.223 0.070 0.000 2.056 256 L HA -0.167 4.174 4.340 0.002 0.000 0.207 256 L C 2.826 179.812 176.870 0.193 0.000 1.078 256 L CA 1.471 56.306 54.840 -0.008 0.000 0.749 256 L CB -0.476 41.465 42.059 -0.197 0.000 0.901 256 L HN 0.334 nan 8.230 nan 0.000 0.433 257 R N -0.085 120.613 120.500 0.330 0.000 2.152 257 R HA -0.114 4.227 4.340 0.002 0.000 0.232 257 R C 2.144 178.548 176.300 0.174 0.000 1.117 257 R CA 1.037 57.330 56.100 0.322 0.000 0.981 257 R CB -0.134 30.279 30.300 0.189 0.000 0.870 257 R HN 0.338 nan 8.270 nan 0.000 0.451 258 R N -0.664 119.909 120.500 0.121 0.000 2.310 258 R HA 0.017 4.358 4.340 0.002 0.000 0.202 258 R C 1.222 177.555 176.300 0.055 0.000 0.933 258 R CA 1.355 57.502 56.100 0.078 0.000 1.054 258 R CB 0.496 30.837 30.300 0.069 0.000 0.985 258 R HN 0.316 nan 8.270 nan 0.000 0.489 259 T N -5.107 109.476 114.554 0.049 0.000 3.051 259 T HA 0.153 4.504 4.350 0.002 0.000 0.254 259 T C 0.369 175.002 174.700 -0.111 0.000 0.916 259 T CA -0.300 61.806 62.100 0.012 0.000 0.894 259 T CB 0.357 69.251 68.868 0.042 0.000 1.251 259 T HN -0.170 nan 8.240 nan 0.000 0.517 260 V N 4.337 124.166 119.914 -0.141 0.000 2.348 260 V HA 0.427 4.548 4.120 0.002 0.000 0.270 260 V C -2.561 173.486 176.094 -0.079 0.000 1.037 260 V CA -2.065 59.989 62.300 -0.410 0.000 0.872 260 V CB 0.670 32.164 31.823 -0.548 0.000 1.002 260 V HN 0.224 nan 8.190 nan 0.000 0.464 261 P HA 0.127 nan 4.420 nan 0.000 0.266 261 P C -2.036 175.336 177.300 0.120 0.000 1.195 261 P CA -1.008 62.050 63.100 -0.070 0.000 0.768 261 P CB 0.170 31.785 31.700 -0.141 0.000 0.838 262 P HA -0.203 nan 4.420 nan 0.000 0.220 262 P C 1.091 178.406 177.300 0.025 0.000 1.144 262 P CA 1.538 64.604 63.100 -0.056 0.000 0.800 262 P CB -0.256 31.352 31.700 -0.152 0.000 0.772 263 A N -0.830 122.001 122.820 0.018 0.000 2.067 263 A HA -0.054 4.268 4.320 0.002 0.000 0.219 263 A C 1.065 178.643 177.584 -0.010 0.000 1.158 263 A CA 0.623 52.655 52.037 -0.007 0.000 0.661 263 A CB -1.190 17.793 19.000 -0.028 0.000 0.801 263 A HN 0.038 nan 8.150 nan 0.000 0.452 264 V N 1.302 121.242 119.914 0.044 0.000 2.493 264 V HA -0.011 4.110 4.120 0.002 0.000 0.292 264 V C 1.654 177.761 176.094 0.022 0.000 1.016 264 V CA 0.887 63.189 62.300 0.003 0.000 1.097 264 V CB 0.569 32.357 31.823 -0.059 0.000 0.947 264 V HN 0.549 nan 8.190 nan 0.000 0.479 265 T N 3.665 118.150 114.554 -0.115 0.000 2.788 265 T HA 0.100 4.451 4.350 0.002 0.000 0.268 265 T C 0.749 175.342 174.700 -0.178 0.000 1.044 265 T CA 1.431 63.391 62.100 -0.234 0.000 1.139 265 T CB -0.016 68.585 68.868 -0.444 0.000 0.867 265 T HN 0.980 nan 8.240 nan 0.000 0.454 266 G N -0.556 108.145 108.800 -0.164 0.000 2.601 266 G HA2 0.505 4.466 3.960 0.002 0.000 0.291 266 G HA3 0.505 4.466 3.960 0.002 0.000 0.291 266 G C -2.064 172.677 174.900 -0.265 0.000 1.456 266 G CA -0.663 44.336 45.100 -0.169 0.000 0.804 266 G HN 0.066 nan 8.290 nan 0.000 0.499 267 V N 1.145 120.862 119.914 -0.329 0.000 2.409 267 V HA 0.655 4.776 4.120 0.002 0.000 0.291 267 V C 0.119 175.896 176.094 -0.528 0.000 1.020 267 V CA -0.416 61.573 62.300 -0.518 0.000 0.848 267 V CB 1.564 32.937 31.823 -0.749 0.000 0.990 267 V HN 1.091 nan 8.190 nan 0.000 0.430 268 T N 1.836 116.116 114.554 -0.457 0.000 2.963 268 T HA 0.586 4.937 4.350 0.002 0.000 0.343 268 T C -0.491 174.070 174.700 -0.231 0.000 1.146 268 T CA -0.404 61.497 62.100 -0.331 0.000 1.016 268 T CB -0.168 68.540 68.868 -0.266 0.000 1.046 268 T HN 0.127 nan 8.240 nan 0.000 0.496 269 F N 3.422 123.371 119.950 -0.002 0.000 2.572 269 F HA 0.348 4.876 4.527 0.002 0.000 0.370 269 F C 0.824 176.770 175.800 0.244 0.000 1.103 269 F CA -1.167 56.899 58.000 0.110 0.000 1.286 269 F CB 0.244 39.345 39.000 0.169 0.000 1.105 269 F HN 0.564 nan 8.300 nan 0.000 0.583 270 L N 0.593 122.063 121.223 0.411 0.000 2.399 270 L HA 0.516 4.857 4.340 0.002 0.000 0.266 270 L C 0.807 177.861 176.870 0.307 0.000 1.114 270 L CA -0.171 54.870 54.840 0.334 0.000 0.804 270 L CB 1.008 43.181 42.059 0.189 0.000 1.146 270 L HN 0.588 nan 8.230 nan 0.000 0.451 271 S N -0.201 115.580 115.700 0.134 0.000 2.524 271 S HA 0.437 4.908 4.470 0.002 0.000 0.216 271 S C 1.200 175.758 174.600 -0.069 0.000 0.987 271 S CA 0.045 58.166 58.200 -0.131 0.000 0.909 271 S CB -0.758 62.092 63.200 -0.583 0.000 0.781 271 S HN 1.627 nan 8.310 nan 0.000 0.521 272 G N 1.706 110.500 108.800 -0.011 0.000 2.591 272 G HA2 -0.225 3.736 3.960 0.002 0.000 0.298 272 G HA3 -0.225 3.736 3.960 0.002 0.000 0.298 272 G C 0.728 175.591 174.900 -0.061 0.000 1.195 272 G CA 0.081 45.169 45.100 -0.020 0.000 0.989 272 G HN 1.332 nan 8.290 nan 0.000 0.551 273 G N 0.313 109.065 108.800 -0.080 0.000 3.337 273 G HA2 0.455 4.416 3.960 0.002 0.000 0.246 273 G HA3 0.455 4.416 3.960 0.002 0.000 0.246 273 G C 0.632 175.489 174.900 -0.072 0.000 1.131 273 G CA 0.827 45.862 45.100 -0.108 0.000 0.773 273 G HN 0.754 nan 8.290 nan 0.000 0.544 274 Q N 1.287 121.045 119.800 -0.069 0.000 2.364 274 Q HA 0.314 4.655 4.340 0.002 0.000 0.267 274 Q C 0.781 176.734 176.000 -0.079 0.000 0.999 274 Q CA -0.160 55.608 55.803 -0.058 0.000 0.886 274 Q CB 1.025 29.710 28.738 -0.087 0.000 1.243 274 Q HN 0.387 nan 8.270 nan 0.000 0.415 275 S N 1.207 116.882 115.700 -0.040 0.000 2.608 275 S HA 0.013 4.485 4.470 0.002 0.000 0.261 275 S C 0.749 175.302 174.600 -0.078 0.000 1.314 275 S CA -0.478 57.698 58.200 -0.039 0.000 0.992 275 S CB 0.784 63.982 63.200 -0.002 0.000 0.935 275 S HN 0.677 nan 8.310 nan 0.000 0.564 276 E N 0.399 120.562 120.200 -0.063 0.000 2.058 276 E HA -0.212 4.139 4.350 0.002 0.000 0.194 276 E C 1.897 178.450 176.600 -0.078 0.000 0.997 276 E CA 1.531 57.882 56.400 -0.082 0.000 0.801 276 E CB -0.200 29.479 29.700 -0.036 0.000 0.746 276 E HN 0.802 nan 8.360 nan 0.000 0.450 277 E N 1.275 121.458 120.200 -0.027 0.000 2.047 277 E HA -0.208 4.143 4.350 0.002 0.000 0.191 277 E C 1.887 178.482 176.600 -0.007 0.000 0.987 277 E CA 1.373 57.778 56.400 0.009 0.000 0.799 277 E CB -0.052 29.675 29.700 0.045 0.000 0.752 277 E HN 0.272 nan 8.360 nan 0.000 0.449 278 E N -0.362 119.833 120.200 -0.009 0.000 2.058 278 E HA -0.249 4.102 4.350 0.002 0.000 0.194 278 E C 1.928 178.502 176.600 -0.044 0.000 0.997 278 E CA 1.275 57.677 56.400 0.005 0.000 0.801 278 E CB -0.272 29.451 29.700 0.040 0.000 0.746 278 E HN 0.306 nan 8.360 nan 0.000 0.450 279 A N 0.414 123.168 122.820 -0.111 0.000 1.902 279 A HA -0.171 4.150 4.320 0.002 0.000 0.217 279 A C 2.371 179.931 177.584 -0.040 0.000 1.181 279 A CA 1.918 53.850 52.037 -0.176 0.000 0.623 279 A CB -0.525 18.155 19.000 -0.532 0.000 0.818 279 A HN 0.305 nan 8.150 nan 0.000 0.443 280 S N -0.281 115.372 115.700 -0.078 0.000 2.371 280 S HA -0.037 4.434 4.470 0.002 0.000 0.224 280 S C 1.799 176.368 174.600 -0.052 0.000 1.029 280 S CA 1.285 59.397 58.200 -0.146 0.000 0.978 280 S CB -0.436 62.498 63.200 -0.444 0.000 0.833 280 S HN 0.542 nan 8.310 nan 0.000 0.466 281 I N 2.200 122.764 120.570 -0.010 0.000 2.226 281 I HA -0.187 3.985 4.170 0.002 0.000 0.245 281 I C 2.112 178.158 176.117 -0.119 0.000 1.100 281 I CA 0.871 62.133 61.300 -0.063 0.000 1.374 281 I CB -0.411 37.391 38.000 -0.330 0.000 1.057 281 I HN 0.239 nan 8.210 nan 0.000 0.413 282 N N 0.746 119.395 118.700 -0.086 0.000 2.188 282 N HA -0.150 4.591 4.740 0.002 0.000 0.184 282 N C 1.833 177.316 175.510 -0.044 0.000 1.018 282 N CA 1.106 54.140 53.050 -0.027 0.000 0.858 282 N CB -0.345 38.140 38.487 -0.003 0.000 0.989 282 N HN 0.208 nan 8.380 nan 0.000 0.426 283 L N 1.588 122.803 121.223 -0.013 0.000 2.093 283 L HA -0.063 4.278 4.340 0.002 0.000 0.208 283 L C 1.785 178.680 176.870 0.042 0.000 1.085 283 L CA 1.539 56.388 54.840 0.015 0.000 0.755 283 L CB -0.900 41.229 42.059 0.118 0.000 0.904 283 L HN 0.086 nan 8.230 nan 0.000 0.435 284 N N -0.370 118.360 118.700 0.049 0.000 2.142 284 N HA -0.139 4.602 4.740 0.002 0.000 0.186 284 N C 1.835 177.377 175.510 0.053 0.000 1.023 284 N CA 1.502 54.599 53.050 0.078 0.000 0.852 284 N CB -0.203 38.370 38.487 0.143 0.000 0.998 284 N HN 0.436 nan 8.380 nan 0.000 0.424 285 A N 0.405 123.243 122.820 0.030 0.000 1.933 285 A HA -0.061 4.261 4.320 0.002 0.000 0.218 285 A C 2.275 179.873 177.584 0.023 0.000 1.175 285 A CA 1.030 53.086 52.037 0.032 0.000 0.628 285 A CB -0.750 18.281 19.000 0.052 0.000 0.814 285 A HN 0.406 nan 8.150 nan 0.000 0.444 286 I N 0.006 120.580 120.570 0.007 0.000 2.179 286 I HA -0.259 3.912 4.170 0.002 0.000 0.242 286 I C 2.050 178.208 176.117 0.068 0.000 1.088 286 I CA 1.218 62.526 61.300 0.013 0.000 1.357 286 I CB -0.365 37.606 38.000 -0.049 0.000 1.051 286 I HN 0.357 nan 8.210 nan 0.000 0.409 287 N N 0.787 119.535 118.700 0.080 0.000 2.459 287 N HA -0.109 4.633 4.740 0.002 0.000 0.181 287 N C 1.391 176.937 175.510 0.060 0.000 1.046 287 N CA 0.906 54.009 53.050 0.088 0.000 0.904 287 N CB 0.075 38.618 38.487 0.094 0.000 0.964 287 N HN 0.436 nan 8.380 nan 0.000 0.444 288 K N 0.075 120.503 120.400 0.046 0.000 2.393 288 K HA 0.099 4.420 4.320 0.002 0.000 0.193 288 K C 0.482 177.094 176.600 0.020 0.000 1.026 288 K CA -0.247 56.059 56.287 0.031 0.000 1.064 288 K CB 0.368 32.886 32.500 0.029 0.000 0.833 288 K HN 0.025 nan 8.250 nan 0.000 0.521 289 C N 4.095 123.407 119.300 0.020 0.000 2.590 289 C HA 0.050 4.511 4.460 0.002 0.000 0.411 289 C C -1.351 173.637 174.990 -0.004 0.000 1.420 289 C CA -1.528 57.490 59.018 -0.000 0.000 1.643 289 C CB 0.099 27.838 27.740 -0.002 0.000 2.528 289 C HN 0.331 nan 8.230 nan 0.000 0.606 290 P HA 0.130 nan 4.420 nan 0.000 0.269 290 P C -0.581 176.702 177.300 -0.028 0.000 1.601 290 P CA 0.728 63.816 63.100 -0.020 0.000 0.831 290 P CB -0.357 31.331 31.700 -0.020 0.000 1.688 291 L N -0.400 120.808 121.223 -0.025 0.000 2.341 291 L HA 0.451 4.793 4.340 0.002 0.000 0.267 291 L C 0.457 177.306 176.870 -0.036 0.000 1.009 291 L CA -1.477 53.344 54.840 -0.031 0.000 0.819 291 L CB 2.460 44.503 42.059 -0.026 0.000 1.323 291 L HN -0.100 nan 8.230 nan 0.000 0.425 292 L N 2.144 123.329 121.223 -0.062 0.000 2.410 292 L HA 0.165 4.506 4.340 0.002 0.000 0.273 292 L C -0.720 176.041 176.870 -0.182 0.000 1.144 292 L CA -0.019 54.755 54.840 -0.109 0.000 0.863 292 L CB 0.280 42.266 42.059 -0.122 0.000 1.140 292 L HN 0.535 nan 8.230 nan 0.000 0.463 293 K N 6.694 126.966 120.400 -0.213 0.000 2.521 293 K HA 0.331 4.652 4.320 0.002 0.000 0.248 293 K C -1.804 174.469 176.600 -0.544 0.000 0.978 293 K CA -1.196 54.870 56.287 -0.369 0.000 0.947 293 K CB 1.217 33.730 32.500 0.022 0.000 1.165 293 K HN 0.369 nan 8.250 nan 0.000 0.445 294 P HA -0.048 nan 4.420 nan 0.000 0.245 294 P C -0.873 176.043 177.300 -0.640 0.000 1.212 294 P CA 0.288 62.895 63.100 -0.822 0.000 0.774 294 P CB 0.191 31.370 31.700 -0.869 0.000 0.999 295 W N -0.696 120.565 121.300 -0.066 0.000 3.031 295 W HA 0.676 5.337 4.660 0.002 0.000 0.337 295 W C -0.606 175.863 176.519 -0.083 0.000 1.187 295 W CA -1.736 55.553 57.345 -0.094 0.000 1.166 295 W CB 0.953 30.338 29.460 -0.124 0.000 1.437 295 W HN -0.224 nan 8.180 nan 0.000 0.551 296 A N 2.252 125.171 122.820 0.165 0.000 2.498 296 A HA 0.477 4.798 4.320 0.002 0.000 0.239 296 A C -0.605 177.024 177.584 0.076 0.000 1.068 296 A CA 0.061 52.141 52.037 0.072 0.000 0.766 296 A CB 0.231 19.214 19.000 -0.029 0.000 1.003 296 A HN 0.645 nan 8.150 nan 0.000 0.497 297 L N 3.118 124.405 121.223 0.106 0.000 2.366 297 L HA 0.430 4.771 4.340 0.002 0.000 0.266 297 L C 0.455 177.416 176.870 0.152 0.000 1.010 297 L CA -0.133 54.795 54.840 0.148 0.000 0.879 297 L CB 1.307 43.553 42.059 0.312 0.000 1.228 297 L HN 0.923 nan 8.230 nan 0.000 0.439 298 T N 1.658 116.235 114.554 0.038 0.000 2.573 298 T HA 0.674 5.026 4.350 0.002 0.000 0.259 298 T C -1.193 173.532 174.700 0.041 0.000 0.886 298 T CA -0.342 61.776 62.100 0.031 0.000 1.110 298 T CB 1.131 69.881 68.868 -0.196 0.000 1.421 298 T HN 0.206 nan 8.240 nan 0.000 0.523 299 F N 0.060 119.862 119.950 -0.246 0.000 2.538 299 F HA 0.845 5.373 4.527 0.002 0.000 0.325 299 F C -0.089 175.480 175.800 -0.384 0.000 1.066 299 F CA -1.157 56.520 58.000 -0.538 0.000 0.946 299 F CB 1.763 39.997 39.000 -1.277 0.000 1.199 299 F HN 0.353 nan 8.300 nan 0.000 0.473 300 S N 2.168 117.782 115.700 -0.143 0.000 2.293 300 S HA 0.445 4.916 4.470 0.002 0.000 0.154 300 S C -1.886 172.910 174.600 0.327 0.000 1.602 300 S CA -0.379 57.839 58.200 0.029 0.000 1.260 300 S CB -0.544 62.670 63.200 0.023 0.000 1.270 300 S HN 0.514 nan 8.310 nan 0.000 0.416 301 Y N 1.025 121.498 120.300 0.289 0.000 2.361 301 Y HA 0.688 5.239 4.550 0.002 0.000 0.332 301 Y C 1.164 177.151 175.900 0.144 0.000 1.101 301 Y CA -0.820 57.400 58.100 0.200 0.000 1.137 301 Y CB 1.428 39.994 38.460 0.176 0.000 1.207 301 Y HN 0.493 nan 8.280 nan 0.000 0.463 302 G N 1.969 110.919 108.800 0.250 0.000 2.534 302 G HA2 0.044 4.005 3.960 0.002 0.000 0.224 302 G HA3 0.044 4.005 3.960 0.002 0.000 0.224 302 G C 1.243 176.210 174.900 0.112 0.000 1.822 302 G CA -0.271 44.916 45.100 0.145 0.000 0.805 302 G HN 0.533 nan 8.290 nan 0.000 0.649 303 R N 0.815 121.353 120.500 0.063 0.000 2.105 303 R HA 0.008 4.349 4.340 0.002 0.000 0.239 303 R C 2.707 179.017 176.300 0.017 0.000 1.135 303 R CA 1.175 57.297 56.100 0.036 0.000 0.967 303 R CB -0.378 29.924 30.300 0.002 0.000 0.861 303 R HN 0.329 nan 8.270 nan 0.000 0.442 304 A N 0.550 123.347 122.820 -0.040 0.000 2.178 304 A HA -0.059 4.262 4.320 0.002 0.000 0.218 304 A C 1.870 179.468 177.584 0.023 0.000 1.157 304 A CA 1.044 53.007 52.037 -0.123 0.000 0.689 304 A CB -0.131 18.551 19.000 -0.529 0.000 0.787 304 A HN 0.229 nan 8.150 nan 0.000 0.465 305 L N -2.541 118.761 121.223 0.132 0.000 2.672 305 L HA 0.091 4.433 4.340 0.002 0.000 0.236 305 L C 2.167 179.164 176.870 0.211 0.000 1.092 305 L CA 0.340 55.300 54.840 0.200 0.000 0.887 305 L CB 0.160 42.403 42.059 0.307 0.000 1.168 305 L HN 0.366 nan 8.230 nan 0.000 0.502 306 Q N -0.615 119.270 119.800 0.142 0.000 2.350 306 Q HA 0.199 4.540 4.340 0.002 0.000 0.225 306 Q C 2.239 178.327 176.000 0.147 0.000 0.878 306 Q CA 0.572 56.461 55.803 0.144 0.000 0.935 306 Q CB 0.449 29.280 28.738 0.155 0.000 1.099 306 Q HN 0.390 nan 8.270 nan 0.000 0.527 307 A N 1.273 124.152 122.820 0.099 0.000 1.894 307 A HA -0.306 4.016 4.320 0.002 0.000 0.220 307 A C 2.215 179.851 177.584 0.087 0.000 1.237 307 A CA 2.434 54.515 52.037 0.073 0.000 0.660 307 A CB -0.879 18.144 19.000 0.039 0.000 0.835 307 A HN 0.281 nan 8.150 nan 0.000 0.461 308 S N -0.734 115.020 115.700 0.090 0.000 2.406 308 S HA 0.126 4.597 4.470 0.002 0.000 0.228 308 S C 2.234 176.913 174.600 0.132 0.000 1.020 308 S CA 0.980 59.237 58.200 0.094 0.000 0.965 308 S CB -0.391 62.855 63.200 0.078 0.000 0.798 308 S HN 0.834 nan 8.310 nan 0.000 0.488 309 A N 1.422 124.342 122.820 0.166 0.000 1.898 309 A HA -0.008 4.313 4.320 0.002 0.000 0.216 309 A C 2.088 179.843 177.584 0.285 0.000 1.181 309 A CA 1.173 53.335 52.037 0.209 0.000 0.620 309 A CB -0.711 18.408 19.000 0.197 0.000 0.819 309 A HN 0.416 nan 8.150 nan 0.000 0.442 310 L N 0.070 121.462 121.223 0.282 0.000 2.042 310 L HA -0.162 4.180 4.340 0.002 0.000 0.210 310 L C 2.360 179.362 176.870 0.219 0.000 1.076 310 L CA 2.659 57.661 54.840 0.270 0.000 0.749 310 L CB -0.445 41.669 42.059 0.092 0.000 0.893 310 L HN 0.475 nan 8.230 nan 0.000 0.432 311 K N -0.871 119.611 120.400 0.137 0.000 2.057 311 K HA -0.143 4.179 4.320 0.002 0.000 0.206 311 K C 1.964 178.626 176.600 0.104 0.000 1.050 311 K CA 1.242 57.578 56.287 0.082 0.000 0.935 311 K CB -0.212 32.322 32.500 0.058 0.000 0.715 311 K HN 0.428 nan 8.250 nan 0.000 0.439 312 A N 0.613 123.524 122.820 0.152 0.000 1.930 312 A HA -0.170 4.151 4.320 0.002 0.000 0.217 312 A C 1.850 179.571 177.584 0.228 0.000 1.175 312 A CA 1.273 53.405 52.037 0.158 0.000 0.627 312 A CB -0.924 18.170 19.000 0.157 0.000 0.815 312 A HN 0.716 nan 8.150 nan 0.000 0.443 313 W N 0.298 121.649 121.300 0.085 0.000 2.353 313 W HA 0.081 4.742 4.660 0.002 0.000 0.319 313 W C 1.646 178.209 176.519 0.073 0.000 1.207 313 W CA 2.120 59.532 57.345 0.112 0.000 1.291 313 W CB -0.791 28.766 29.460 0.162 0.000 1.159 313 W HN 0.755 nan 8.180 nan 0.000 0.478 314 G N -0.395 108.323 108.800 -0.136 0.000 2.180 314 G HA2 -0.118 3.843 3.960 0.002 0.000 0.263 314 G HA3 -0.118 3.843 3.960 0.002 0.000 0.263 314 G C 1.343 175.800 174.900 -0.737 0.000 0.989 314 G CA 1.277 46.168 45.100 -0.348 0.000 0.692 314 G HN 1.625 nan 8.290 nan 0.000 0.526 315 G N -1.489 106.274 108.800 -1.729 0.000 2.179 315 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 315 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 315 G C 0.244 174.646 174.900 -0.830 0.000 0.977 315 G CA 1.139 45.187 45.100 -1.754 0.000 0.641 315 G HN 1.075 nan 8.290 nan 0.000 0.533 316 K N 0.557 120.625 120.400 -0.553 0.000 2.213 316 K HA 0.388 4.710 4.320 0.002 0.000 0.270 316 K C 1.536 178.262 176.600 0.209 0.000 1.002 316 K CA -0.183 56.040 56.287 -0.108 0.000 0.868 316 K CB 1.347 33.807 32.500 -0.066 0.000 1.093 316 K HN 0.356 nan 8.250 nan 0.000 0.454 317 K N 2.690 123.171 120.400 0.135 0.000 2.152 317 K HA -0.184 4.137 4.320 0.002 0.000 0.206 317 K C 0.942 177.705 176.600 0.272 0.000 1.048 317 K CA 1.408 57.822 56.287 0.212 0.000 0.933 317 K CB 0.131 32.623 32.500 -0.012 0.000 0.721 317 K HN 0.528 nan 8.250 nan 0.000 0.447 318 E N 1.069 121.371 120.200 0.169 0.000 2.418 318 E HA -0.119 4.232 4.350 0.002 0.000 0.197 318 E C 0.377 177.078 176.600 0.167 0.000 1.026 318 E CA 0.599 57.084 56.400 0.142 0.000 0.862 318 E CB -0.320 29.431 29.700 0.084 0.000 0.799 318 E HN 0.404 nan 8.360 nan 0.000 0.518 319 N N 0.798 119.640 118.700 0.236 0.000 2.251 319 N HA 0.054 4.795 4.740 0.002 0.000 0.217 319 N C 1.338 177.021 175.510 0.288 0.000 1.124 319 N CA -0.119 53.074 53.050 0.239 0.000 0.843 319 N CB 0.339 38.969 38.487 0.238 0.000 1.024 319 N HN 0.103 nan 8.380 nan 0.000 0.501 320 L N 1.369 122.764 121.223 0.287 0.000 1.971 320 L HA -0.176 4.165 4.340 0.002 0.000 0.215 320 L C 1.941 178.877 176.870 0.111 0.000 1.072 320 L CA 1.939 56.898 54.840 0.198 0.000 0.758 320 L CB -0.236 41.931 42.059 0.181 0.000 0.889 320 L HN -0.092 nan 8.230 nan 0.000 0.433 321 K N -0.101 120.362 120.400 0.104 0.000 2.032 321 K HA -0.104 4.218 4.320 0.002 0.000 0.209 321 K C 2.127 178.776 176.600 0.082 0.000 1.048 321 K CA 1.570 57.903 56.287 0.076 0.000 0.927 321 K CB -0.974 31.567 32.500 0.068 0.000 0.712 321 K HN 0.520 nan 8.250 nan 0.000 0.441 322 A N 1.393 124.274 122.820 0.102 0.000 1.902 322 A HA -0.098 4.223 4.320 0.002 0.000 0.217 322 A C 2.431 180.086 177.584 0.118 0.000 1.181 322 A CA 2.169 54.266 52.037 0.101 0.000 0.623 322 A CB -0.600 18.464 19.000 0.107 0.000 0.818 322 A HN 0.321 nan 8.150 nan 0.000 0.443 323 A N -0.685 122.226 122.820 0.152 0.000 1.873 323 A HA -0.198 4.123 4.320 0.002 0.000 0.215 323 A C 2.112 179.772 177.584 0.126 0.000 1.186 323 A CA 1.593 53.732 52.037 0.170 0.000 0.616 323 A CB -0.614 18.523 19.000 0.229 0.000 0.823 323 A HN 0.639 nan 8.150 nan 0.000 0.442 324 Q N -1.063 118.788 119.800 0.085 0.000 2.170 324 Q HA -0.215 4.126 4.340 0.002 0.000 0.203 324 Q C 2.012 178.080 176.000 0.113 0.000 0.976 324 Q CA 1.461 57.323 55.803 0.097 0.000 0.858 324 Q CB -0.130 28.636 28.738 0.047 0.000 0.907 324 Q HN 0.696 nan 8.270 nan 0.000 0.433 325 E N 0.976 121.225 120.200 0.081 0.000 2.077 325 E HA -0.192 4.159 4.350 0.002 0.000 0.193 325 E C 1.744 178.376 176.600 0.054 0.000 0.989 325 E CA 1.119 57.551 56.400 0.053 0.000 0.800 325 E CB 0.117 29.847 29.700 0.050 0.000 0.746 325 E HN 0.222 nan 8.360 nan 0.000 0.452 326 E N -0.532 119.721 120.200 0.088 0.000 2.077 326 E HA -0.194 4.157 4.350 0.002 0.000 0.193 326 E C 1.973 178.637 176.600 0.107 0.000 0.989 326 E CA 0.968 57.422 56.400 0.090 0.000 0.800 326 E CB -0.600 29.167 29.700 0.112 0.000 0.746 326 E HN 0.416 nan 8.360 nan 0.000 0.452 327 Y N 1.927 122.231 120.300 0.007 0.000 2.114 327 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 327 Y C 2.272 178.159 175.900 -0.022 0.000 1.143 327 Y CA 1.074 59.167 58.100 -0.012 0.000 1.135 327 Y CB -0.650 37.787 38.460 -0.039 0.000 0.980 327 Y HN -0.200 nan 8.280 nan 0.000 0.499 328 V N 1.292 121.043 119.914 -0.272 0.000 2.282 328 V HA -0.381 3.740 4.120 0.002 0.000 0.249 328 V C 2.379 178.334 176.094 -0.231 0.000 1.057 328 V CA 2.502 64.595 62.300 -0.346 0.000 1.032 328 V CB -0.761 30.971 31.823 -0.153 0.000 0.645 328 V HN 0.366 nan 8.190 nan 0.000 0.447 329 K N -0.357 119.974 120.400 -0.115 0.000 2.044 329 K HA -0.201 4.120 4.320 0.002 0.000 0.210 329 K C 2.375 178.910 176.600 -0.110 0.000 1.049 329 K CA 1.431 57.674 56.287 -0.073 0.000 0.927 329 K CB -0.267 32.222 32.500 -0.017 0.000 0.713 329 K HN 0.281 nan 8.250 nan 0.000 0.443 330 R N 0.257 120.685 120.500 -0.121 0.000 2.115 330 R HA 0.035 4.376 4.340 0.002 0.000 0.226 330 R C 2.173 178.318 176.300 -0.258 0.000 1.100 330 R CA 1.173 57.182 56.100 -0.151 0.000 0.980 330 R CB -0.893 29.374 30.300 -0.056 0.000 0.875 330 R HN 0.244 nan 8.270 nan 0.000 0.445 331 A N 1.144 123.772 122.820 -0.319 0.000 1.898 331 A HA -0.065 4.256 4.320 0.002 0.000 0.216 331 A C 2.317 179.749 177.584 -0.253 0.000 1.181 331 A CA 1.016 52.851 52.037 -0.337 0.000 0.620 331 A CB -0.509 18.196 19.000 -0.492 0.000 0.819 331 A HN 0.182 nan 8.150 nan 0.000 0.442 332 L N -0.861 120.238 121.223 -0.205 0.000 2.056 332 L HA -0.164 4.177 4.340 0.002 0.000 0.207 332 L C 3.100 179.885 176.870 -0.142 0.000 1.078 332 L CA 0.990 55.754 54.840 -0.127 0.000 0.749 332 L CB -0.584 41.428 42.059 -0.079 0.000 0.901 332 L HN 0.436 nan 8.230 nan 0.000 0.433 333 A N 0.274 122.962 122.820 -0.219 0.000 1.902 333 A HA -0.196 4.125 4.320 0.002 0.000 0.217 333 A C 2.049 179.283 177.584 -0.584 0.000 1.181 333 A CA 1.808 53.590 52.037 -0.425 0.000 0.623 333 A CB -0.506 18.166 19.000 -0.547 0.000 0.818 333 A HN 0.445 nan 8.150 nan 0.000 0.443 334 N N -0.367 118.009 118.700 -0.541 0.000 2.354 334 N HA -0.082 4.659 4.740 0.002 0.000 0.179 334 N C 1.937 177.251 175.510 -0.328 0.000 1.021 334 N CA 1.225 53.892 53.050 -0.638 0.000 0.887 334 N CB -0.186 37.532 38.487 -1.282 0.000 0.974 334 N HN 0.490 nan 8.380 nan 0.000 0.437 335 S N 0.963 116.565 115.700 -0.163 0.000 2.383 335 S HA 0.055 4.526 4.470 0.002 0.000 0.227 335 S C 1.991 176.618 174.600 0.044 0.000 1.026 335 S CA 0.527 58.771 58.200 0.073 0.000 0.981 335 S CB -0.063 63.163 63.200 0.044 0.000 0.818 335 S HN 0.197 nan 8.310 nan 0.000 0.472 336 L N 0.882 122.103 121.223 -0.003 0.000 2.109 336 L HA 0.024 4.365 4.340 0.002 0.000 0.207 336 L C 2.973 179.887 176.870 0.074 0.000 1.086 336 L CA 1.073 55.947 54.840 0.058 0.000 0.760 336 L CB -0.690 41.447 42.059 0.130 0.000 0.910 336 L HN 0.412 nan 8.230 nan 0.000 0.437 337 A N 0.086 122.909 122.820 0.004 0.000 1.902 337 A HA -0.258 4.063 4.320 0.002 0.000 0.217 337 A C 2.311 179.942 177.584 0.079 0.000 1.181 337 A CA 1.659 53.714 52.037 0.031 0.000 0.623 337 A CB -1.154 17.782 19.000 -0.107 0.000 0.818 337 A HN 0.711 nan 8.150 nan 0.000 0.443 338 C N -1.580 117.784 119.300 0.107 0.000 2.525 338 C HA 0.241 4.703 4.460 0.002 0.000 0.279 338 C C 1.571 176.621 174.990 0.101 0.000 1.437 338 C CA 0.484 59.587 59.018 0.142 0.000 1.704 338 C CB -1.697 26.161 27.740 0.197 0.000 1.672 338 C HN 0.621 nan 8.230 nan 0.000 0.582 339 Q N 0.045 119.896 119.800 0.085 0.000 2.164 339 Q HA 0.279 4.620 4.340 0.002 0.000 0.226 339 Q C 1.404 177.442 176.000 0.064 0.000 0.813 339 Q CA 0.446 56.288 55.803 0.066 0.000 0.978 339 Q CB 0.898 29.669 28.738 0.055 0.000 1.149 339 Q HN 0.713 nan 8.270 nan 0.000 0.489 340 G N 2.285 111.131 108.800 0.077 0.000 2.176 340 G HA2 -0.303 3.658 3.960 0.002 0.000 0.252 340 G HA3 -0.303 3.658 3.960 0.002 0.000 0.252 340 G C 0.341 175.282 174.900 0.068 0.000 1.024 340 G CA 0.542 45.685 45.100 0.071 0.000 0.755 340 G HN 0.272 nan 8.290 nan 0.000 0.507 341 K N -0.937 119.514 120.400 0.086 0.000 2.478 341 K HA 0.257 4.579 4.320 0.002 0.000 0.205 341 K C 0.075 176.743 176.600 0.114 0.000 1.033 341 K CA -0.598 55.734 56.287 0.075 0.000 1.091 341 K CB 0.847 33.383 32.500 0.060 0.000 0.844 341 K HN 0.371 nan 8.250 nan 0.000 0.507 342 Y N 2.269 122.561 120.300 -0.012 0.000 2.308 342 Y HA 0.198 4.749 4.550 0.002 0.000 0.329 342 Y C -0.234 175.650 175.900 -0.028 0.000 1.111 342 Y CA -0.511 57.575 58.100 -0.024 0.000 1.179 342 Y CB 1.157 39.597 38.460 -0.033 0.000 1.201 342 Y HN 0.013 nan 8.280 nan 0.000 0.483 343 T N 4.850 118.966 114.554 -0.731 0.000 3.066 343 T HA 0.321 4.672 4.350 0.002 0.000 0.318 343 T C -2.228 171.984 174.700 -0.814 0.000 0.979 343 T CA -1.742 59.993 62.100 -0.608 0.000 1.025 343 T CB 1.494 70.200 68.868 -0.271 0.000 1.002 343 T HN 0.403 nan 8.240 nan 0.000 0.453 344 P HA -0.130 nan 4.420 nan 0.000 0.217 344 P C 1.088 178.249 177.300 -0.233 0.000 1.151 344 P CA 0.954 63.779 63.100 -0.460 0.000 0.849 344 P CB 0.111 31.683 31.700 -0.213 0.000 0.787 360 N N 1.313 119.969 118.700 -0.074 0.000 2.512 360 N HA -0.053 4.689 4.740 0.002 0.000 0.183 360 N C 1.083 176.641 175.510 0.079 0.000 1.073 360 N CA 0.910 53.956 53.050 -0.007 0.000 0.911 360 N CB -0.371 38.015 38.487 -0.168 0.000 0.964 360 N HN 0.574 nan 8.380 nan 0.000 0.447 361 H N -0.321 118.855 119.070 0.177 0.000 2.559 361 H HA 0.248 4.806 4.556 0.002 0.000 0.273 361 H C 1.378 176.777 175.328 0.118 0.000 1.000 361 H CA 0.867 56.992 56.048 0.129 0.000 1.195 361 H CB -0.008 29.803 29.762 0.082 0.000 1.368 361 H HN 0.517 nan 8.280 nan 0.000 0.592 362 A N -0.099 122.848 122.820 0.211 0.000 2.251 362 A HA 0.119 4.441 4.320 0.002 0.000 0.209 362 A C 0.153 177.636 177.584 -0.168 0.000 1.187 362 A CA 0.028 52.070 52.037 0.009 0.000 0.823 362 A CB -0.124 18.829 19.000 -0.079 0.000 0.846 362 A HN 0.166 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.344 120.300 0.073 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 363 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758