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 1zkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDRDFMRYS RQILLDDIAL DGQQKLLDSQ VLIIGLGGLG TPAALYLAGA DATA SEQUENCE GVGTLVLADD DDVHLSNLQR QILFTTEDID RPKSQVSQQR LTQLNPDIQL DATA SEQUENCE TALQQRLTGE ALKDAVARAD VVLDCTDNMA TRQEINAACV ALNTPLITAS DATA SEQUENCE AVGFGGQLMV LTPPWEQGCY RCLWPDNQEP ERNCRTAGVV GPVVGVMGTL DATA SEQUENCE QALEAIKLLS GIETPAGELR LFDGKSSQWR SLALRRASGC PVCG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 N N 0.811 119.563 118.700 0.086 0.000 2.381 2 N HA 0.108 4.848 4.740 -0.000 0.000 0.254 2 N C -0.598 174.969 175.510 0.096 0.000 1.264 2 N CA 0.262 53.354 53.050 0.070 0.000 0.942 2 N CB 1.309 39.829 38.487 0.055 0.000 1.190 2 N HN 0.803 nan 8.380 nan 0.000 0.495 3 D N 0.407 120.845 120.400 0.063 0.000 2.333 3 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 3 D C 1.652 178.030 176.300 0.130 0.000 0.984 3 D CA 0.655 54.692 54.000 0.063 0.000 0.873 3 D CB 0.250 41.046 40.800 -0.006 0.000 0.935 3 D HN 0.553 nan 8.370 nan 0.000 0.521 4 R N 0.238 120.787 120.500 0.082 0.000 2.064 4 R HA -0.048 4.292 4.340 -0.000 0.000 0.221 4 R C 1.308 177.615 176.300 0.012 0.000 1.136 4 R CA 0.983 57.110 56.100 0.046 0.000 0.980 4 R CB -0.049 30.252 30.300 0.002 0.000 0.876 4 R HN -0.085 nan 8.270 nan 0.000 0.437 5 D N 0.593 120.992 120.400 -0.002 0.000 2.172 5 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 5 D C 1.542 177.825 176.300 -0.029 0.000 0.999 5 D CA 1.281 55.228 54.000 -0.088 0.000 0.856 5 D CB -0.359 40.493 40.800 0.086 0.000 0.934 5 D HN 0.257 nan 8.370 nan 0.000 0.453 6 F N 0.830 120.776 119.950 -0.008 0.000 2.095 6 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 6 F C 2.258 178.053 175.800 -0.008 0.000 1.104 6 F CA 1.337 59.354 58.000 0.028 0.000 1.232 6 F CB -0.285 38.727 39.000 0.020 0.000 0.987 6 F HN -0.146 nan 8.300 nan 0.000 0.475 7 M N 1.250 120.840 119.600 -0.017 0.000 2.086 7 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 7 M C 2.455 178.606 176.300 -0.250 0.000 1.067 7 M CA 2.195 57.411 55.300 -0.139 0.000 1.116 7 M CB -0.787 31.832 32.600 0.032 0.000 1.348 7 M HN 0.313 nan 8.290 nan 0.000 0.407 8 R N -1.013 119.317 120.500 -0.283 0.000 2.083 8 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 8 R C 1.379 177.478 176.300 -0.335 0.000 1.137 8 R CA 2.127 58.000 56.100 -0.378 0.000 0.951 8 R CB -0.928 29.012 30.300 -0.600 0.000 0.851 8 R HN 0.541 nan 8.270 nan 0.000 0.434 9 Y N 1.469 121.681 120.300 -0.148 0.000 2.462 9 Y HA 0.054 4.604 4.550 -0.000 0.000 0.293 9 Y C 2.392 178.139 175.900 -0.255 0.000 1.195 9 Y CA -0.110 57.898 58.100 -0.152 0.000 1.276 9 Y CB 0.304 38.704 38.460 -0.100 0.000 1.082 9 Y HN 0.329 nan 8.280 nan 0.000 0.514 10 S N 1.197 116.723 115.700 -0.289 0.000 2.372 10 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 10 S C 2.108 176.575 174.600 -0.221 0.000 1.044 10 S CA 1.248 59.167 58.200 -0.468 0.000 1.050 10 S CB -0.091 62.823 63.200 -0.476 0.000 0.901 10 S HN 0.357 nan 8.310 nan 0.000 0.447 11 R N 1.133 121.565 120.500 -0.114 0.000 2.193 11 R HA 0.104 4.444 4.340 -0.000 0.000 0.229 11 R C 2.453 178.732 176.300 -0.035 0.000 1.110 11 R CA 1.307 57.373 56.100 -0.057 0.000 0.988 11 R CB -0.825 29.457 30.300 -0.029 0.000 0.871 11 R HN 0.701 nan 8.270 nan 0.000 0.458 12 Q N -0.209 119.576 119.800 -0.026 0.000 2.200 12 Q HA 0.171 4.511 4.340 -0.000 0.000 0.197 12 Q C 2.225 178.208 176.000 -0.028 0.000 0.953 12 Q CA 0.351 56.140 55.803 -0.022 0.000 0.851 12 Q CB 0.138 28.863 28.738 -0.021 0.000 0.938 12 Q HN 0.189 nan 8.270 nan 0.000 0.488 13 I N 1.049 121.599 120.570 -0.033 0.000 2.264 13 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 13 I C 1.961 178.082 176.117 0.006 0.000 1.111 13 I CA 1.084 62.378 61.300 -0.010 0.000 1.382 13 I CB -0.052 37.939 38.000 -0.015 0.000 1.060 13 I HN 0.240 nan 8.210 nan 0.000 0.418 14 L N 0.579 121.790 121.223 -0.020 0.000 2.549 14 L HA -0.035 4.305 4.340 -0.000 0.000 0.229 14 L C 0.545 177.418 176.870 0.005 0.000 1.158 14 L CA 0.275 55.119 54.840 0.006 0.000 0.842 14 L CB -0.027 42.025 42.059 -0.011 0.000 0.952 14 L HN 0.184 nan 8.230 nan 0.000 0.452 15 L N -0.115 121.106 121.223 -0.004 0.000 2.264 15 L HA 0.116 4.456 4.340 -0.000 0.000 0.289 15 L C 1.101 177.968 176.870 -0.004 0.000 1.044 15 L CA -0.568 54.268 54.840 -0.007 0.000 0.807 15 L CB 1.173 43.222 42.059 -0.017 0.000 1.192 15 L HN 0.067 nan 8.230 nan 0.000 0.425 16 D N 1.557 121.955 120.400 -0.002 0.000 2.154 16 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 16 D C 0.961 177.256 176.300 -0.008 0.000 1.003 16 D CA 1.831 55.830 54.000 -0.002 0.000 0.849 16 D CB 0.205 41.002 40.800 -0.004 0.000 0.942 16 D HN 0.630 nan 8.370 nan 0.000 0.446 17 D N -0.142 120.249 120.400 -0.014 0.000 2.378 17 D HA -0.026 4.614 4.640 -0.000 0.000 0.222 17 D C 1.969 178.255 176.300 -0.022 0.000 0.980 17 D CA 0.434 54.423 54.000 -0.020 0.000 0.907 17 D CB 0.386 41.171 40.800 -0.025 0.000 0.899 17 D HN 0.384 nan 8.370 nan 0.000 0.527 18 I N -0.026 120.531 120.570 -0.021 0.000 3.518 18 I HA 0.136 4.306 4.170 -0.000 0.000 0.260 18 I C 1.087 177.194 176.117 -0.017 0.000 1.148 18 I CA 0.162 61.446 61.300 -0.027 0.000 1.440 18 I CB -0.169 37.810 38.000 -0.036 0.000 1.485 18 I HN -0.144 nan 8.210 nan 0.000 0.456 19 A N 1.106 123.923 122.820 -0.005 0.000 6.421 19 A HA -0.316 4.004 4.320 -0.000 0.000 0.320 19 A C 0.889 178.483 177.584 0.018 0.000 1.965 19 A CA 0.994 53.039 52.037 0.015 0.000 0.917 19 A CB -1.149 17.862 19.000 0.018 0.000 1.165 19 A HN 0.400 nan 8.150 nan 0.000 0.431 20 L N -0.232 121.017 121.223 0.044 0.000 2.081 20 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 20 L C 2.126 179.008 176.870 0.021 0.000 1.080 20 L CA 2.980 57.851 54.840 0.052 0.000 0.754 20 L CB -0.829 41.274 42.059 0.074 0.000 0.893 20 L HN 0.715 nan 8.230 nan 0.000 0.433 21 D N -0.876 119.530 120.400 0.010 0.000 2.081 21 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 21 D C 2.032 178.320 176.300 -0.018 0.000 0.986 21 D CA 1.606 55.605 54.000 -0.003 0.000 0.837 21 D CB -0.675 40.122 40.800 -0.004 0.000 0.985 21 D HN 0.459 nan 8.370 nan 0.000 0.448 22 G N 0.838 109.623 108.800 -0.025 0.000 2.469 22 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 22 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 22 G C 1.637 176.498 174.900 -0.066 0.000 1.150 22 G CA 1.149 46.224 45.100 -0.042 0.000 0.763 22 G HN 0.205 nan 8.290 nan 0.000 0.561 23 Q N -0.112 119.646 119.800 -0.070 0.000 2.181 23 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 23 Q C 2.468 178.394 176.000 -0.123 0.000 0.980 23 Q CA 2.103 57.830 55.803 -0.127 0.000 0.862 23 Q CB -0.396 28.289 28.738 -0.090 0.000 0.905 23 Q HN 0.546 nan 8.270 nan 0.000 0.429 24 Q N 0.029 119.794 119.800 -0.058 0.000 2.083 24 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 24 Q C 1.609 177.580 176.000 -0.050 0.000 0.969 24 Q CA 1.801 57.581 55.803 -0.039 0.000 0.838 24 Q CB 0.006 28.738 28.738 -0.010 0.000 0.900 24 Q HN 0.438 nan 8.270 nan 0.000 0.436 25 K N -0.009 120.362 120.400 -0.049 0.000 2.044 25 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 25 K C 2.142 178.705 176.600 -0.061 0.000 1.049 25 K CA 1.601 57.860 56.287 -0.047 0.000 0.927 25 K CB -0.409 32.065 32.500 -0.043 0.000 0.713 25 K HN 0.218 nan 8.250 nan 0.000 0.443 26 L N 1.005 122.174 121.223 -0.090 0.000 2.012 26 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 26 L C 2.432 179.238 176.870 -0.106 0.000 1.073 26 L CA 1.250 56.023 54.840 -0.110 0.000 0.748 26 L CB -0.564 41.393 42.059 -0.170 0.000 0.891 26 L HN 0.184 nan 8.230 nan 0.000 0.431 27 L N -0.571 120.580 121.223 -0.121 0.000 2.191 27 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 27 L C 1.671 178.519 176.870 -0.037 0.000 1.103 27 L CA 0.922 55.715 54.840 -0.079 0.000 0.769 27 L CB -0.478 41.545 42.059 -0.059 0.000 0.908 27 L HN 0.335 nan 8.230 nan 0.000 0.438 28 D N -0.968 119.411 120.400 -0.036 0.000 2.339 28 D HA 0.054 4.694 4.640 -0.000 0.000 0.217 28 D C 0.745 177.032 176.300 -0.022 0.000 1.050 28 D CA 0.250 54.237 54.000 -0.021 0.000 0.856 28 D CB 0.435 41.224 40.800 -0.019 0.000 0.922 28 D HN 0.148 nan 8.370 nan 0.000 0.518 29 S N 0.376 116.058 115.700 -0.030 0.000 2.632 29 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 29 S C 0.003 174.592 174.600 -0.018 0.000 1.260 29 S CA -0.568 57.617 58.200 -0.026 0.000 1.010 29 S CB 2.399 65.579 63.200 -0.033 0.000 0.965 29 S HN 0.104 nan 8.310 nan 0.000 0.534 30 Q N 0.987 120.780 119.800 -0.012 0.000 2.375 30 Q HA 0.695 5.035 4.340 -0.000 0.000 0.271 30 Q C -2.042 173.956 176.000 -0.003 0.000 1.074 30 Q CA -0.615 55.185 55.803 -0.006 0.000 0.808 30 Q CB 1.529 30.266 28.738 -0.001 0.000 1.327 30 Q HN 0.484 nan 8.270 nan 0.000 0.441 31 V N 3.736 123.651 119.914 0.000 0.000 2.686 31 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 31 V C -1.181 174.918 176.094 0.008 0.000 1.065 31 V CA -0.840 61.462 62.300 0.004 0.000 0.894 31 V CB 1.773 33.597 31.823 0.002 0.000 1.004 31 V HN 0.745 nan 8.190 nan 0.000 0.424 32 L N 6.457 127.687 121.223 0.011 0.000 2.282 32 L HA 0.673 5.013 4.340 -0.000 0.000 0.288 32 L C -0.614 176.264 176.870 0.013 0.000 1.033 32 L CA 0.176 55.024 54.840 0.013 0.000 0.807 32 L CB 1.054 43.123 42.059 0.016 0.000 1.209 32 L HN 0.568 nan 8.230 nan 0.000 0.423 33 I N 6.965 127.542 120.570 0.013 0.000 2.437 33 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 33 I C -0.603 175.522 176.117 0.013 0.000 1.028 33 I CA -0.378 60.930 61.300 0.012 0.000 1.142 33 I CB 1.131 39.139 38.000 0.013 0.000 1.266 33 I HN 0.491 nan 8.210 nan 0.000 0.461 34 I N 5.924 126.499 120.570 0.009 0.000 2.301 34 I HA 0.538 4.708 4.170 -0.000 0.000 0.292 34 I C 0.771 176.893 176.117 0.009 0.000 1.046 34 I CA -0.203 61.101 61.300 0.008 0.000 1.282 34 I CB 0.677 38.677 38.000 0.000 0.000 1.409 34 I HN 0.810 nan 8.210 nan 0.000 0.484 35 G N 6.244 115.056 108.800 0.019 0.000 3.421 35 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 35 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 35 G C -0.875 174.050 174.900 0.041 0.000 1.056 35 G CA -1.022 44.095 45.100 0.028 0.000 0.891 35 G HN 0.587 nan 8.290 nan 0.000 0.514 36 L N 3.200 124.466 121.223 0.072 0.000 2.709 36 L HA 0.584 4.924 4.340 -0.000 0.000 0.236 36 L C 1.307 178.263 176.870 0.144 0.000 1.266 36 L CA 0.067 54.963 54.840 0.093 0.000 0.987 36 L CB 0.363 42.505 42.059 0.139 0.000 1.306 36 L HN 0.806 nan 8.230 nan 0.000 0.467 37 G N -0.208 108.647 108.800 0.092 0.000 3.310 37 G HA2 0.348 4.308 3.960 -0.000 0.000 0.176 37 G HA3 0.348 4.308 3.960 -0.000 0.000 0.176 37 G C 0.954 175.885 174.900 0.052 0.000 1.307 37 G CA 0.338 45.505 45.100 0.113 0.000 0.935 37 G HN 0.277 nan 8.290 nan 0.000 0.628 38 G N -0.645 108.181 108.800 0.045 0.000 2.650 38 G HA2 0.081 4.041 3.960 -0.000 0.000 0.214 38 G HA3 0.081 4.041 3.960 -0.000 0.000 0.214 38 G C 1.374 176.282 174.900 0.014 0.000 1.136 38 G CA 0.273 45.386 45.100 0.021 0.000 0.789 38 G HN 0.247 nan 8.290 nan 0.000 0.536 39 L N -0.250 120.983 121.223 0.017 0.000 2.262 39 L HA 0.198 4.538 4.340 -0.000 0.000 0.197 39 L C 2.848 179.725 176.870 0.012 0.000 1.073 39 L CA 1.147 55.996 54.840 0.015 0.000 0.800 39 L CB -0.331 41.736 42.059 0.012 0.000 0.987 39 L HN 0.298 nan 8.230 nan 0.000 0.470 40 G N -1.445 107.361 108.800 0.011 0.000 2.511 40 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 40 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 40 G C 1.501 176.394 174.900 -0.011 0.000 1.133 40 G CA 0.831 45.936 45.100 0.008 0.000 0.792 40 G HN 0.184 nan 8.290 nan 0.000 0.539 41 T N 1.688 116.217 114.554 -0.042 0.000 2.674 41 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 41 T C 0.288 174.943 174.700 -0.074 0.000 1.039 41 T CA 1.686 63.712 62.100 -0.122 0.000 1.150 41 T CB -0.515 68.217 68.868 -0.227 0.000 0.864 41 T HN 0.293 nan 8.240 nan 0.000 0.427 42 P HA 0.203 nan 4.420 nan 0.000 0.236 42 P C 1.010 178.418 177.300 0.180 0.000 1.177 42 P CA 0.672 63.829 63.100 0.094 0.000 0.773 42 P CB 0.009 31.789 31.700 0.133 0.000 0.878 43 A N 1.072 123.941 122.820 0.083 0.000 1.872 43 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 43 A C 2.491 180.120 177.584 0.075 0.000 1.187 43 A CA 1.718 53.801 52.037 0.077 0.000 0.614 43 A CB -1.455 17.564 19.000 0.032 0.000 0.826 43 A HN 0.211 nan 8.150 nan 0.000 0.442 44 A N -0.714 122.123 122.820 0.029 0.000 1.930 44 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 44 A C 2.095 179.674 177.584 -0.008 0.000 1.175 44 A CA 1.641 53.682 52.037 0.007 0.000 0.627 44 A CB -0.594 18.396 19.000 -0.016 0.000 0.815 44 A HN 0.473 nan 8.150 nan 0.000 0.443 45 L N -1.527 119.672 121.223 -0.040 0.000 2.012 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 45 L C 2.302 179.082 176.870 -0.151 0.000 1.073 45 L CA 1.924 56.686 54.840 -0.129 0.000 0.748 45 L CB -0.798 41.130 42.059 -0.218 0.000 0.891 45 L HN 0.518 nan 8.230 nan 0.000 0.431 46 Y N -1.595 118.684 120.300 -0.034 0.000 2.395 46 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 46 Y C 2.287 178.174 175.900 -0.022 0.000 1.123 46 Y CA 0.795 58.879 58.100 -0.026 0.000 1.227 46 Y CB -0.097 38.345 38.460 -0.031 0.000 1.012 46 Y HN 0.117 nan 8.280 nan 0.000 0.552 47 L N -1.164 120.130 121.223 0.117 0.000 2.044 47 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 47 L C 2.693 179.583 176.870 0.033 0.000 1.075 47 L CA 0.982 55.857 54.840 0.058 0.000 0.747 47 L CB -0.840 41.240 42.059 0.034 0.000 0.903 47 L HN 0.222 nan 8.230 nan 0.000 0.435 48 A N 0.586 123.419 122.820 0.022 0.000 1.859 48 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 48 A C 2.334 179.948 177.584 0.050 0.000 1.198 48 A CA 2.013 54.064 52.037 0.022 0.000 0.629 48 A CB -1.502 17.498 19.000 0.000 0.000 0.830 48 A HN 0.452 nan 8.150 nan 0.000 0.446 49 G N -1.145 107.670 108.800 0.025 0.000 2.501 49 G HA2 0.066 4.026 3.960 -0.000 0.000 0.220 49 G HA3 0.066 4.026 3.960 -0.000 0.000 0.220 49 G C 1.393 176.369 174.900 0.127 0.000 1.114 49 G CA 1.287 46.417 45.100 0.051 0.000 0.757 49 G HN 0.901 nan 8.290 nan 0.000 0.559 50 A N -0.644 122.228 122.820 0.086 0.000 2.178 50 A HA 0.486 4.806 4.320 -0.000 0.000 0.211 50 A C 1.938 179.459 177.584 -0.105 0.000 1.157 50 A CA 1.302 53.360 52.037 0.035 0.000 0.780 50 A CB -0.175 18.834 19.000 0.014 0.000 0.828 50 A HN 1.536 nan 8.150 nan 0.000 0.476 51 G N -1.162 107.619 108.800 -0.032 0.000 2.131 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.201 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.201 51 G C 0.066 174.876 174.900 -0.149 0.000 1.000 51 G CA -0.090 44.900 45.100 -0.182 0.000 0.680 51 G HN 0.754 nan 8.290 nan 0.000 0.514 52 V N 1.221 121.093 119.914 -0.070 0.000 2.458 52 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 52 V C 2.237 178.314 176.094 -0.029 0.000 1.009 52 V CA 1.189 63.457 62.300 -0.054 0.000 1.091 52 V CB 0.446 32.253 31.823 -0.026 0.000 0.960 52 V HN 0.729 nan 8.190 nan 0.000 0.476 53 G N 5.339 114.117 108.800 -0.035 0.000 2.599 53 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 53 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 53 G C 0.627 175.527 174.900 0.002 0.000 1.193 53 G CA 1.312 46.405 45.100 -0.012 0.000 0.778 53 G HN 0.661 nan 8.290 nan 0.000 0.589 54 T N -0.125 114.428 114.554 -0.002 0.000 2.887 54 T HA 0.671 5.021 4.350 -0.000 0.000 0.288 54 T C -0.780 173.923 174.700 0.004 0.000 1.021 54 T CA -0.496 61.606 62.100 0.004 0.000 1.000 54 T CB 2.412 71.283 68.868 0.004 0.000 1.034 54 T HN 0.072 nan 8.240 nan 0.000 0.467 55 L N 2.317 123.545 121.223 0.008 0.000 2.441 55 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 55 L C -1.030 175.846 176.870 0.011 0.000 0.973 55 L CA -1.076 53.769 54.840 0.008 0.000 0.842 55 L CB 2.126 44.190 42.059 0.009 0.000 1.239 55 L HN 0.401 nan 8.230 nan 0.000 0.406 56 V N 4.998 124.918 119.914 0.011 0.000 2.328 56 V HA 0.376 4.496 4.120 -0.000 0.000 0.278 56 V C 0.111 176.214 176.094 0.016 0.000 1.021 56 V CA -0.363 61.945 62.300 0.013 0.000 0.838 56 V CB 1.497 33.328 31.823 0.013 0.000 0.999 56 V HN 0.488 nan 8.190 nan 0.000 0.447 57 L N 4.840 126.074 121.223 0.019 0.000 2.265 57 L HA 0.791 5.131 4.340 -0.000 0.000 0.289 57 L C 0.338 177.223 176.870 0.025 0.000 1.033 57 L CA -0.361 54.494 54.840 0.024 0.000 0.814 57 L CB 1.280 43.358 42.059 0.031 0.000 1.203 57 L HN 0.667 nan 8.230 nan 0.000 0.423 58 A N 3.247 126.082 122.820 0.024 0.000 2.287 58 A HA 0.689 5.009 4.320 -0.000 0.000 0.317 58 A C -0.935 176.664 177.584 0.025 0.000 1.220 58 A CA -0.355 51.695 52.037 0.021 0.000 0.835 58 A CB 1.022 20.031 19.000 0.016 0.000 1.180 58 A HN 0.714 nan 8.150 nan 0.000 0.500 59 D N 1.695 122.109 120.400 0.024 0.000 2.726 59 D HA 0.050 4.690 4.640 -0.000 0.000 0.203 59 D C -1.148 175.158 176.300 0.011 0.000 1.297 59 D CA -0.251 53.764 54.000 0.025 0.000 0.863 59 D CB 1.679 42.507 40.800 0.045 0.000 1.669 59 D HN 0.482 nan 8.370 nan 0.000 0.561 60 D N 2.319 122.724 120.400 0.008 0.000 2.328 60 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 60 D C -0.416 175.880 176.300 -0.007 0.000 1.072 60 D CA 0.041 54.042 54.000 0.001 0.000 0.850 60 D CB 0.612 41.416 40.800 0.006 0.000 0.922 60 D HN 0.339 nan 8.370 nan 0.000 0.516 61 D N -0.343 120.046 120.400 -0.018 0.000 2.392 61 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 61 D C -0.415 175.800 176.300 -0.142 0.000 1.013 61 D CA -0.515 53.462 54.000 -0.039 0.000 0.993 61 D CB 1.596 42.395 40.800 -0.002 0.000 1.219 61 D HN -0.194 nan 8.370 nan 0.000 0.538 62 D N -0.284 119.972 120.400 -0.240 0.000 2.437 62 D HA 0.267 4.907 4.640 -0.000 0.000 0.259 62 D C -0.363 175.481 176.300 -0.760 0.000 1.118 62 D CA -0.390 53.349 54.000 -0.435 0.000 1.017 62 D CB 1.403 41.991 40.800 -0.353 0.000 1.120 62 D HN 0.045 nan 8.370 nan 0.000 0.541 63 V N 2.146 121.637 119.914 -0.706 0.000 2.432 63 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 63 V C 0.022 175.782 176.094 -0.557 0.000 1.046 63 V CA -0.156 61.728 62.300 -0.694 0.000 0.945 63 V CB 0.367 31.805 31.823 -0.642 0.000 0.992 63 V HN 0.374 nan 8.190 nan 0.000 0.471 64 H N 4.013 123.007 119.070 -0.127 0.000 2.569 64 H HA 0.323 4.879 4.556 -0.000 0.000 0.357 64 H C 0.669 175.979 175.328 -0.031 0.000 1.153 64 H CA -0.979 55.031 56.048 -0.064 0.000 1.193 64 H CB 2.278 32.013 29.762 -0.045 0.000 1.602 64 H HN 0.513 nan 8.280 nan 0.000 0.523 65 L N 2.290 123.582 121.223 0.114 0.000 2.089 65 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 65 L C 1.806 178.716 176.870 0.068 0.000 1.079 65 L CA 1.818 56.698 54.840 0.067 0.000 0.758 65 L CB -0.648 41.439 42.059 0.046 0.000 0.891 65 L HN 0.582 nan 8.230 nan 0.000 0.433 66 S N -0.267 115.480 115.700 0.078 0.000 2.419 66 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 66 S C 1.658 176.300 174.600 0.071 0.000 1.019 66 S CA 1.281 59.517 58.200 0.060 0.000 0.982 66 S CB -0.734 62.494 63.200 0.048 0.000 0.789 66 S HN 0.593 nan 8.310 nan 0.000 0.490 67 N N 2.218 120.976 118.700 0.097 0.000 2.207 67 N HA 0.111 4.851 4.740 -0.000 0.000 0.182 67 N C 1.642 177.224 175.510 0.119 0.000 1.020 67 N CA 0.754 53.873 53.050 0.115 0.000 0.858 67 N CB -0.667 37.902 38.487 0.136 0.000 0.991 67 N HN 0.370 nan 8.380 nan 0.000 0.427 68 L N 1.460 122.751 121.223 0.114 0.000 2.369 68 L HA -0.240 4.100 4.340 -0.000 0.000 0.220 68 L C 2.246 179.154 176.870 0.064 0.000 1.119 68 L CA 1.252 56.153 54.840 0.102 0.000 0.780 68 L CB -0.804 41.303 42.059 0.080 0.000 0.906 68 L HN 0.325 nan 8.230 nan 0.000 0.442 69 Q N 0.992 120.822 119.800 0.049 0.000 2.432 69 Q HA -0.093 4.247 4.340 -0.000 0.000 0.205 69 Q C 1.900 177.911 176.000 0.018 0.000 0.945 69 Q CA 0.815 56.633 55.803 0.026 0.000 0.924 69 Q CB 0.115 28.862 28.738 0.015 0.000 1.016 69 Q HN 0.568 nan 8.270 nan 0.000 0.503 70 R N -1.013 119.504 120.500 0.028 0.000 2.676 70 R HA 0.161 4.501 4.340 -0.000 0.000 0.241 70 R C -0.023 176.285 176.300 0.014 0.000 0.964 70 R CA -0.025 56.084 56.100 0.015 0.000 1.054 70 R CB 0.039 30.344 30.300 0.008 0.000 1.603 70 R HN 0.212 nan 8.270 nan 0.000 0.577 71 Q N 2.730 122.554 119.800 0.041 0.000 2.835 71 Q HA 0.258 4.598 4.340 -0.000 0.000 0.235 71 Q C 1.317 177.271 176.000 -0.077 0.000 1.313 71 Q CA -0.270 55.536 55.803 0.005 0.000 1.053 71 Q CB 0.709 29.566 28.738 0.197 0.000 1.443 71 Q HN 0.415 nan 8.270 nan 0.000 0.576 72 I N -1.972 118.537 120.570 -0.101 0.000 2.530 72 I HA -0.268 3.902 4.170 -0.000 0.000 0.257 72 I C 1.618 177.624 176.117 -0.185 0.000 1.179 72 I CA 0.816 62.055 61.300 -0.101 0.000 1.440 72 I CB -0.171 37.788 38.000 -0.069 0.000 1.087 72 I HN 0.375 nan 8.210 nan 0.000 0.440 73 L N 0.909 121.903 121.223 -0.382 0.000 2.046 73 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 73 L C 0.910 177.565 176.870 -0.359 0.000 1.077 73 L CA 1.404 55.968 54.840 -0.461 0.000 0.747 73 L CB -0.561 41.071 42.059 -0.713 0.000 0.896 73 L HN 0.143 nan 8.230 nan 0.000 0.432 74 F N -1.087 118.851 119.950 -0.020 0.000 2.399 74 F HA 0.357 4.884 4.527 -0.000 0.000 0.313 74 F C 0.962 176.752 175.800 -0.017 0.000 1.202 74 F CA -0.316 57.671 58.000 -0.022 0.000 1.192 74 F CB 0.347 39.331 39.000 -0.026 0.000 1.256 74 F HN -0.245 nan 8.300 nan 0.000 0.558 75 T N -1.089 113.593 114.554 0.212 0.000 2.906 75 T HA 0.193 4.543 4.350 -0.000 0.000 0.295 75 T C 0.900 175.646 174.700 0.077 0.000 1.075 75 T CA -0.016 62.145 62.100 0.103 0.000 1.005 75 T CB 1.493 70.401 68.868 0.066 0.000 1.136 75 T HN 0.808 nan 8.240 nan 0.000 0.498 76 T N 0.428 115.011 114.554 0.049 0.000 2.759 76 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 76 T C 1.259 175.968 174.700 0.015 0.000 1.042 76 T CA 1.880 63.998 62.100 0.030 0.000 1.140 76 T CB -0.525 68.358 68.868 0.024 0.000 0.864 76 T HN 0.784 nan 8.240 nan 0.000 0.455 77 E N 1.312 121.522 120.200 0.017 0.000 2.331 77 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 77 E C 1.358 177.955 176.600 -0.004 0.000 1.008 77 E CA 1.074 57.478 56.400 0.007 0.000 0.843 77 E CB -0.155 29.552 29.700 0.011 0.000 0.761 77 E HN 0.645 nan 8.360 nan 0.000 0.507 78 D N 0.566 120.963 120.400 -0.005 0.000 2.340 78 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 78 D C 0.570 176.805 176.300 -0.107 0.000 1.039 78 D CA 0.130 54.105 54.000 -0.043 0.000 0.866 78 D CB 0.207 40.997 40.800 -0.016 0.000 0.913 78 D HN 0.192 nan 8.370 nan 0.000 0.523 79 I N 1.807 122.331 120.570 -0.076 0.000 2.775 79 I HA -0.170 4.000 4.170 -0.000 0.000 0.290 79 I C 0.970 177.030 176.117 -0.095 0.000 1.203 79 I CA 0.719 61.965 61.300 -0.092 0.000 1.433 79 I CB 0.367 38.351 38.000 -0.027 0.000 1.354 79 I HN -0.039 nan 8.210 nan 0.000 0.579 80 D N 2.560 122.877 120.400 -0.137 0.000 2.946 80 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 80 D C 0.425 176.650 176.300 -0.124 0.000 1.068 80 D CA 1.072 55.010 54.000 -0.103 0.000 1.011 80 D CB -0.378 40.408 40.800 -0.024 0.000 1.105 80 D HN 0.576 nan 8.370 nan 0.000 0.425 81 R N 0.866 121.268 120.500 -0.164 0.000 2.428 81 R HA 0.324 4.664 4.340 -0.000 0.000 0.294 81 R C -2.279 173.904 176.300 -0.195 0.000 1.000 81 R CA -1.423 54.594 56.100 -0.139 0.000 0.960 81 R CB 1.256 31.487 30.300 -0.114 0.000 1.076 81 R HN -0.114 nan 8.270 nan 0.000 0.475 82 P HA -0.035 nan 4.420 nan 0.000 0.264 82 P C -0.445 176.766 177.300 -0.149 0.000 1.193 82 P CA 0.241 63.260 63.100 -0.136 0.000 0.763 82 P CB 0.765 32.422 31.700 -0.071 0.000 0.810 83 K N 2.255 122.540 120.400 -0.193 0.000 2.001 83 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 83 K C 2.318 178.961 176.600 0.071 0.000 1.050 83 K CA 2.482 58.687 56.287 -0.138 0.000 0.934 83 K CB -0.757 31.704 32.500 -0.064 0.000 0.718 83 K HN 0.570 nan 8.250 nan 0.000 0.443 84 S N 1.550 117.277 115.700 0.046 0.000 2.372 84 S HA -0.309 4.161 4.470 -0.000 0.000 0.227 84 S C 2.060 176.692 174.600 0.054 0.000 1.044 84 S CA 1.509 59.743 58.200 0.057 0.000 1.050 84 S CB -0.643 62.575 63.200 0.029 0.000 0.901 84 S HN 0.333 nan 8.310 nan 0.000 0.447 85 Q N 0.978 120.795 119.800 0.027 0.000 1.889 85 Q HA -0.062 4.278 4.340 -0.000 0.000 0.211 85 Q C 2.495 178.525 176.000 0.050 0.000 0.988 85 Q CA 1.757 57.574 55.803 0.024 0.000 0.861 85 Q CB -0.911 27.828 28.738 0.002 0.000 0.922 85 Q HN 0.479 nan 8.270 nan 0.000 0.425 86 V N 1.415 121.360 119.914 0.052 0.000 2.311 86 V HA -0.366 3.754 4.120 -0.000 0.000 0.259 86 V C 2.283 178.478 176.094 0.168 0.000 1.086 86 V CA 2.203 64.565 62.300 0.104 0.000 1.078 86 V CB -1.001 30.885 31.823 0.104 0.000 0.668 86 V HN 0.316 nan 8.190 nan 0.000 0.452 87 S N -0.129 115.699 115.700 0.213 0.000 2.349 87 S HA -0.315 4.155 4.470 -0.000 0.000 0.216 87 S C 2.019 176.653 174.600 0.057 0.000 1.033 87 S CA 1.869 60.155 58.200 0.143 0.000 1.021 87 S CB -0.551 62.736 63.200 0.144 0.000 0.968 87 S HN 0.853 nan 8.310 nan 0.000 0.426 88 Q N 1.508 121.338 119.800 0.050 0.000 2.096 88 Q HA -0.333 4.007 4.340 -0.000 0.000 0.208 88 Q C 2.232 178.244 176.000 0.021 0.000 0.993 88 Q CA 2.125 57.944 55.803 0.027 0.000 0.862 88 Q CB -0.508 28.245 28.738 0.025 0.000 0.915 88 Q HN 0.647 nan 8.270 nan 0.000 0.416 89 Q N 0.100 119.917 119.800 0.028 0.000 2.077 89 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 89 Q C 2.254 178.262 176.000 0.015 0.000 0.989 89 Q CA 2.114 57.929 55.803 0.022 0.000 0.853 89 Q CB -0.072 28.683 28.738 0.028 0.000 0.907 89 Q HN 0.350 nan 8.270 nan 0.000 0.418 90 R N 0.050 120.561 120.500 0.019 0.000 2.115 90 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 90 R C 2.066 178.354 176.300 -0.020 0.000 1.100 90 R CA 1.121 57.221 56.100 -0.000 0.000 0.980 90 R CB -0.370 29.929 30.300 -0.001 0.000 0.875 90 R HN 0.368 nan 8.270 nan 0.000 0.445 91 L N -0.301 120.910 121.223 -0.020 0.000 2.141 91 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 91 L C 2.030 178.890 176.870 -0.016 0.000 1.094 91 L CA 1.664 56.488 54.840 -0.027 0.000 0.763 91 L CB -0.578 41.468 42.059 -0.021 0.000 0.908 91 L HN 0.263 nan 8.230 nan 0.000 0.437 92 T N -0.793 113.758 114.554 -0.006 0.000 2.674 92 T HA -0.249 4.101 4.350 -0.000 0.000 0.265 92 T C 1.822 176.516 174.700 -0.009 0.000 1.039 92 T CA 1.327 63.425 62.100 -0.003 0.000 1.150 92 T CB -0.232 68.638 68.868 0.002 0.000 0.864 92 T HN 0.383 nan 8.240 nan 0.000 0.427 93 Q N 0.112 119.905 119.800 -0.012 0.000 2.308 93 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 93 Q C 2.145 178.130 176.000 -0.026 0.000 0.985 93 Q CA 0.900 56.693 55.803 -0.017 0.000 0.881 93 Q CB -0.256 28.473 28.738 -0.016 0.000 0.917 93 Q HN 0.340 nan 8.270 nan 0.000 0.443 94 L N 0.011 121.217 121.223 -0.030 0.000 2.130 94 L HA 0.106 4.446 4.340 -0.000 0.000 0.200 94 L C 0.392 177.244 176.870 -0.029 0.000 1.075 94 L CA 1.395 56.211 54.840 -0.039 0.000 0.768 94 L CB 0.315 42.343 42.059 -0.053 0.000 0.933 94 L HN 0.010 nan 8.230 nan 0.000 0.451 95 N N -0.814 117.879 118.700 -0.013 0.000 2.664 95 N HA 0.264 5.004 4.740 -0.000 0.000 0.257 95 N C -2.302 173.214 175.510 0.010 0.000 1.108 95 N CA -1.513 51.540 53.050 0.004 0.000 0.822 95 N CB 1.532 40.044 38.487 0.043 0.000 1.199 95 N HN -0.003 nan 8.380 nan 0.000 0.529 96 P HA 0.031 nan 4.420 nan 0.000 0.219 96 P C 0.232 177.541 177.300 0.015 0.000 1.150 96 P CA 0.823 63.925 63.100 0.004 0.000 0.814 96 P CB 0.400 32.097 31.700 -0.006 0.000 0.787 97 D N -0.657 119.756 120.400 0.022 0.000 2.390 97 D HA 0.022 4.662 4.640 -0.000 0.000 0.235 97 D C 0.682 177.019 176.300 0.061 0.000 1.040 97 D CA 0.766 54.791 54.000 0.041 0.000 0.923 97 D CB -0.078 40.753 40.800 0.051 0.000 0.886 97 D HN 0.281 nan 8.370 nan 0.000 0.532 98 I N 0.140 120.740 120.570 0.050 0.000 2.730 98 I HA 0.123 4.293 4.170 -0.000 0.000 0.298 98 I C -0.014 176.120 176.117 0.028 0.000 1.089 98 I CA -1.027 60.301 61.300 0.046 0.000 1.041 98 I CB 2.807 40.840 38.000 0.055 0.000 1.235 98 I HN -0.315 nan 8.210 nan 0.000 0.423 99 Q N 5.619 125.432 119.800 0.022 0.000 2.261 99 Q HA 0.616 4.956 4.340 -0.000 0.000 0.252 99 Q C -1.817 174.192 176.000 0.014 0.000 0.915 99 Q CA -0.360 55.452 55.803 0.016 0.000 0.915 99 Q CB 1.113 29.860 28.738 0.014 0.000 1.204 99 Q HN 0.513 nan 8.270 nan 0.000 0.421 100 L N 3.469 124.700 121.223 0.013 0.000 2.404 100 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 100 L C -0.708 176.170 176.870 0.013 0.000 0.980 100 L CA -0.779 54.069 54.840 0.013 0.000 0.836 100 L CB 2.125 44.192 42.059 0.012 0.000 1.238 100 L HN 0.622 nan 8.230 nan 0.000 0.408 101 T N 1.828 116.390 114.554 0.013 0.000 2.902 101 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 101 T C -0.005 174.704 174.700 0.015 0.000 1.009 101 T CA -0.507 61.600 62.100 0.013 0.000 1.051 101 T CB 1.867 70.742 68.868 0.012 0.000 0.999 101 T HN 0.635 nan 8.240 nan 0.000 0.474 102 A N 3.462 126.291 122.820 0.015 0.000 2.483 102 A HA 0.588 4.908 4.320 -0.000 0.000 0.308 102 A C -0.285 177.308 177.584 0.014 0.000 1.291 102 A CA -0.645 51.402 52.037 0.018 0.000 0.774 102 A CB 0.043 19.054 19.000 0.019 0.000 1.134 102 A HN 0.835 nan 8.150 nan 0.000 0.471 103 L N 2.123 123.355 121.223 0.015 0.000 2.325 103 L HA 0.233 4.573 4.340 -0.000 0.000 0.284 103 L C 1.084 177.960 176.870 0.010 0.000 1.089 103 L CA -0.011 54.836 54.840 0.012 0.000 0.836 103 L CB 0.996 43.063 42.059 0.012 0.000 1.184 103 L HN 0.838 nan 8.230 nan 0.000 0.444 104 Q N 4.735 124.539 119.800 0.006 0.000 2.620 104 Q HA 0.103 4.443 4.340 -0.000 0.000 0.333 104 Q C -0.201 175.800 176.000 0.002 0.000 1.017 104 Q CA -0.160 55.644 55.803 0.001 0.000 0.962 104 Q CB 0.336 29.072 28.738 -0.004 0.000 1.297 104 Q HN 0.738 nan 8.270 nan 0.000 0.419 105 Q N -0.903 118.900 119.800 0.005 0.000 2.943 105 Q HA 0.500 4.840 4.340 -0.000 0.000 0.328 105 Q C -1.069 174.936 176.000 0.008 0.000 0.934 105 Q CA -1.148 54.659 55.803 0.006 0.000 0.782 105 Q CB 1.194 29.936 28.738 0.006 0.000 1.470 105 Q HN 0.046 nan 8.270 nan 0.000 0.503 106 R N 0.867 121.372 120.500 0.008 0.000 2.288 106 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 106 R C -0.664 175.642 176.300 0.009 0.000 0.959 106 R CA -0.518 55.587 56.100 0.009 0.000 0.834 106 R CB 1.038 31.343 30.300 0.008 0.000 1.157 106 R HN 0.475 nan 8.270 nan 0.000 0.470 107 L N 3.765 124.994 121.223 0.009 0.000 2.477 107 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 107 L C 0.077 176.952 176.870 0.009 0.000 1.157 107 L CA 0.797 55.643 54.840 0.009 0.000 0.889 107 L CB 0.286 42.351 42.059 0.010 0.000 1.158 107 L HN 0.733 nan 8.230 nan 0.000 0.473 108 T N 0.586 115.146 114.554 0.010 0.000 2.731 108 T HA 0.569 4.919 4.350 -0.000 0.000 0.300 108 T C 0.528 175.235 174.700 0.012 0.000 1.283 108 T CA -0.087 62.019 62.100 0.010 0.000 1.005 108 T CB 1.403 70.276 68.868 0.010 0.000 1.420 108 T HN 0.829 nan 8.240 nan 0.000 0.503 109 G N 1.148 109.955 108.800 0.012 0.000 2.660 109 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.338 109 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.338 109 G C 0.834 175.743 174.900 0.014 0.000 1.336 109 G CA 1.126 46.233 45.100 0.013 0.000 0.990 109 G HN 0.760 nan 8.290 nan 0.000 0.537 110 E N 0.571 120.779 120.200 0.013 0.000 2.152 110 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 110 E C 2.964 179.573 176.600 0.014 0.000 0.983 110 E CA 1.387 57.796 56.400 0.014 0.000 0.818 110 E CB -0.670 29.038 29.700 0.013 0.000 0.758 110 E HN 0.718 nan 8.360 nan 0.000 0.467 111 A N 1.282 124.109 122.820 0.013 0.000 1.978 111 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 111 A C 2.193 179.785 177.584 0.013 0.000 1.170 111 A CA 1.221 53.265 52.037 0.012 0.000 0.636 111 A CB -0.377 18.629 19.000 0.011 0.000 0.810 111 A HN 0.233 nan 8.150 nan 0.000 0.448 112 L N -0.759 120.473 121.223 0.014 0.000 2.127 112 L HA 0.062 4.402 4.340 -0.000 0.000 0.203 112 L C 2.072 178.954 176.870 0.020 0.000 1.080 112 L CA 1.707 56.556 54.840 0.015 0.000 0.768 112 L CB -0.534 41.534 42.059 0.014 0.000 0.924 112 L HN 0.259 nan 8.230 nan 0.000 0.444 113 K N 0.410 120.822 120.400 0.021 0.000 1.969 113 K HA -0.225 4.095 4.320 -0.000 0.000 0.223 113 K C 1.772 178.388 176.600 0.026 0.000 1.048 113 K CA 2.011 58.313 56.287 0.025 0.000 0.983 113 K CB -0.764 31.750 32.500 0.024 0.000 0.738 113 K HN 0.531 nan 8.250 nan 0.000 0.446 114 D N 0.864 121.277 120.400 0.022 0.000 2.158 114 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 114 D C 1.702 178.014 176.300 0.020 0.000 0.995 114 D CA 1.642 55.654 54.000 0.020 0.000 0.846 114 D CB -0.493 40.317 40.800 0.016 0.000 0.941 114 D HN 0.249 nan 8.370 nan 0.000 0.456 115 A N 0.812 123.643 122.820 0.019 0.000 1.883 115 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 115 A C 2.628 180.225 177.584 0.021 0.000 1.186 115 A CA 2.111 54.159 52.037 0.018 0.000 0.624 115 A CB -0.949 18.061 19.000 0.016 0.000 0.822 115 A HN 0.210 nan 8.150 nan 0.000 0.444 116 V N -0.187 119.742 119.914 0.026 0.000 2.237 116 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 116 V C 2.995 179.111 176.094 0.036 0.000 1.046 116 V CA 1.907 64.228 62.300 0.035 0.000 1.007 116 V CB -1.605 30.245 31.823 0.045 0.000 0.638 116 V HN 0.697 nan 8.190 nan 0.000 0.445 117 A N 0.569 123.411 122.820 0.036 0.000 1.883 117 A HA -0.411 3.909 4.320 -0.000 0.000 0.226 117 A C 2.213 179.811 177.584 0.023 0.000 1.512 117 A CA 3.217 55.273 52.037 0.032 0.000 0.738 117 A CB -0.980 18.037 19.000 0.027 0.000 0.848 117 A HN 0.583 nan 8.150 nan 0.000 0.477 118 R N -0.204 120.307 120.500 0.018 0.000 2.196 118 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 118 R C 1.424 177.730 176.300 0.010 0.000 1.108 118 R CA 0.780 56.887 56.100 0.012 0.000 0.884 118 R CB -1.363 28.943 30.300 0.011 0.000 0.839 118 R HN 0.758 nan 8.270 nan 0.000 0.431 119 A N 2.282 125.109 122.820 0.012 0.000 2.583 119 A HA -0.188 4.132 4.320 -0.000 0.000 0.254 119 A C 0.421 178.009 177.584 0.007 0.000 0.960 119 A CA 0.811 52.855 52.037 0.011 0.000 0.904 119 A CB 0.014 19.024 19.000 0.017 0.000 0.827 119 A HN 0.454 nan 8.150 nan 0.000 0.450 120 D N 0.414 120.813 120.400 -0.001 0.000 2.323 120 D HA 0.147 4.787 4.640 -0.000 0.000 0.209 120 D C 0.126 176.422 176.300 -0.007 0.000 0.973 120 D CA 1.150 55.145 54.000 -0.010 0.000 0.874 120 D CB 0.176 40.966 40.800 -0.016 0.000 0.930 120 D HN 0.269 nan 8.370 nan 0.000 0.521 121 V N 0.556 120.472 119.914 0.003 0.000 3.000 121 V HA 0.194 4.314 4.120 -0.000 0.000 0.300 121 V C -0.894 175.213 176.094 0.020 0.000 1.251 121 V CA -0.862 61.445 62.300 0.012 0.000 0.972 121 V CB 3.129 34.953 31.823 0.002 0.000 1.065 121 V HN -0.287 nan 8.190 nan 0.000 0.431 122 V N 5.238 125.173 119.914 0.034 0.000 2.407 122 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 122 V C -0.304 175.806 176.094 0.026 0.000 1.018 122 V CA -0.546 61.773 62.300 0.031 0.000 0.842 122 V CB 1.678 33.526 31.823 0.041 0.000 0.996 122 V HN 0.625 nan 8.190 nan 0.000 0.426 123 L N 3.642 124.874 121.223 0.015 0.000 2.292 123 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 123 L C -0.195 176.674 176.870 -0.002 0.000 1.065 123 L CA -0.285 54.560 54.840 0.008 0.000 0.806 123 L CB 1.415 43.478 42.059 0.007 0.000 1.175 123 L HN 0.654 nan 8.230 nan 0.000 0.431 124 D N 2.154 122.545 120.400 -0.016 0.000 2.274 124 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 124 D C -0.317 175.963 176.300 -0.033 0.000 1.104 124 D CA -0.301 53.676 54.000 -0.037 0.000 0.840 124 D CB 1.226 41.977 40.800 -0.082 0.000 1.100 124 D HN 0.481 nan 8.370 nan 0.000 0.477 125 C N 3.385 122.672 119.300 -0.022 0.000 3.101 125 C HA 0.285 4.745 4.460 -0.000 0.000 0.253 125 C C 0.175 175.159 174.990 -0.010 0.000 1.754 125 C CA -0.351 58.660 59.018 -0.011 0.000 1.756 125 C CB -1.167 26.575 27.740 0.003 0.000 3.227 125 C HN 0.734 nan 8.230 nan 0.000 0.483 126 T N -2.468 112.071 114.554 -0.026 0.000 2.749 126 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 126 T C -0.146 174.531 174.700 -0.038 0.000 0.970 126 T CA -0.080 62.007 62.100 -0.022 0.000 0.980 126 T CB 1.178 70.030 68.868 -0.026 0.000 0.924 126 T HN 0.149 nan 8.240 nan 0.000 0.456 127 D N 3.371 123.757 120.400 -0.024 0.000 2.977 127 D HA 0.052 4.692 4.640 -0.000 0.000 0.241 127 D C -0.093 176.186 176.300 -0.036 0.000 1.206 127 D CA 0.201 54.181 54.000 -0.033 0.000 0.902 127 D CB -0.036 40.754 40.800 -0.017 0.000 1.131 127 D HN 0.547 nan 8.370 nan 0.000 0.447 128 N N 1.385 120.057 118.700 -0.047 0.000 2.399 128 N HA 0.059 4.799 4.740 -0.000 0.000 0.280 128 N C 0.749 176.226 175.510 -0.055 0.000 1.008 128 N CA -0.437 52.591 53.050 -0.036 0.000 0.894 128 N CB 1.675 40.151 38.487 -0.019 0.000 1.273 128 N HN -0.139 nan 8.380 nan 0.000 0.486 129 M N 4.648 124.228 119.600 -0.033 0.000 2.117 129 M HA 0.036 4.516 4.480 -0.000 0.000 0.262 129 M C 1.685 178.000 176.300 0.025 0.000 1.065 129 M CA 1.753 57.044 55.300 -0.015 0.000 1.114 129 M CB -0.568 32.056 32.600 0.040 0.000 1.361 129 M HN 0.683 nan 8.290 nan 0.000 0.408 130 A N -0.880 121.961 122.820 0.034 0.000 1.835 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 130 A C 2.188 179.780 177.584 0.013 0.000 1.199 130 A CA 2.484 54.546 52.037 0.041 0.000 0.615 130 A CB -1.527 17.494 19.000 0.036 0.000 0.838 130 A HN 0.538 nan 8.150 nan 0.000 0.444 131 T N -0.396 114.154 114.554 -0.006 0.000 2.597 131 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 131 T C 2.038 176.711 174.700 -0.045 0.000 1.053 131 T CA 1.890 63.978 62.100 -0.019 0.000 1.165 131 T CB -0.378 68.476 68.868 -0.024 0.000 0.863 131 T HN 0.546 nan 8.240 nan 0.000 0.427 132 R N 0.480 120.925 120.500 -0.091 0.000 2.133 132 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 132 R C 2.550 178.765 176.300 -0.142 0.000 1.151 132 R CA 1.470 57.459 56.100 -0.184 0.000 0.971 132 R CB -0.160 29.930 30.300 -0.350 0.000 0.866 132 R HN 0.313 nan 8.270 nan 0.000 0.447 133 Q N 0.621 120.398 119.800 -0.038 0.000 2.020 133 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 133 Q C 1.935 177.947 176.000 0.020 0.000 0.982 133 Q CA 2.274 58.105 55.803 0.047 0.000 0.838 133 Q CB -0.234 28.570 28.738 0.109 0.000 0.899 133 Q HN 0.701 nan 8.270 nan 0.000 0.423 134 E N -0.304 119.902 120.200 0.010 0.000 2.204 134 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 134 E C 2.046 178.644 176.600 -0.002 0.000 0.989 134 E CA 0.725 57.129 56.400 0.007 0.000 0.824 134 E CB -0.402 29.304 29.700 0.010 0.000 0.756 134 E HN 0.308 nan 8.360 nan 0.000 0.477 135 I N 2.189 122.750 120.570 -0.016 0.000 2.286 135 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 135 I C 2.761 178.872 176.117 -0.011 0.000 1.115 135 I CA 1.274 62.566 61.300 -0.014 0.000 1.392 135 I CB -0.631 37.348 38.000 -0.036 0.000 1.065 135 I HN 0.318 nan 8.210 nan 0.000 0.418 136 N N 1.564 120.246 118.700 -0.031 0.000 2.080 136 N HA -0.179 4.561 4.740 -0.000 0.000 0.189 136 N C 2.005 177.479 175.510 -0.060 0.000 1.036 136 N CA 1.701 54.725 53.050 -0.043 0.000 0.846 136 N CB 0.036 38.515 38.487 -0.014 0.000 1.015 136 N HN 0.303 nan 8.380 nan 0.000 0.423 137 A N 1.361 124.160 122.820 -0.034 0.000 1.859 137 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 137 A C 2.528 180.108 177.584 -0.006 0.000 1.198 137 A CA 2.610 54.627 52.037 -0.034 0.000 0.629 137 A CB -1.409 17.586 19.000 -0.008 0.000 0.830 137 A HN 0.531 nan 8.150 nan 0.000 0.446 138 A N -1.099 121.731 122.820 0.016 0.000 1.873 138 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 138 A C 2.375 180.006 177.584 0.078 0.000 1.193 138 A CA 1.971 54.032 52.037 0.040 0.000 0.629 138 A CB -1.518 17.502 19.000 0.034 0.000 0.826 138 A HN 0.664 nan 8.150 nan 0.000 0.447 139 C N -1.319 118.033 119.300 0.087 0.000 2.401 139 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 139 C C 2.805 178.004 174.990 0.349 0.000 1.233 139 C CA 1.232 60.362 59.018 0.187 0.000 1.753 139 C CB -1.331 26.522 27.740 0.188 0.000 2.029 139 C HN 0.485 nan 8.230 nan 0.000 0.478 140 V N 1.231 121.238 119.914 0.154 0.000 2.295 140 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 140 V C 2.690 178.992 176.094 0.346 0.000 1.049 140 V CA 2.223 64.611 62.300 0.147 0.000 1.024 140 V CB -1.373 30.203 31.823 -0.411 0.000 0.648 140 V HN 0.609 nan 8.190 nan 0.000 0.447 141 A N 0.238 123.155 122.820 0.160 0.000 1.865 141 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 141 A C 1.803 179.475 177.584 0.147 0.000 1.191 141 A CA 1.693 53.810 52.037 0.133 0.000 0.623 141 A CB -0.586 18.459 19.000 0.075 0.000 0.826 141 A HN 0.548 nan 8.150 nan 0.000 0.444 142 L N 0.164 121.471 121.223 0.140 0.000 2.928 142 L HA 0.127 4.467 4.340 -0.000 0.000 0.236 142 L C -0.434 176.507 176.870 0.118 0.000 1.290 142 L CA -0.481 54.422 54.840 0.106 0.000 1.099 142 L CB -0.945 41.160 42.059 0.077 0.000 1.437 142 L HN 0.305 nan 8.230 nan 0.000 0.493 143 N N 2.433 121.240 118.700 0.178 0.000 2.805 143 N HA -0.165 4.575 4.740 -0.000 0.000 0.280 143 N C 0.177 175.688 175.510 0.002 0.000 0.982 143 N CA 1.416 54.525 53.050 0.098 0.000 0.846 143 N CB -0.708 37.763 38.487 -0.028 0.000 0.932 143 N HN 0.574 nan 8.380 nan 0.000 0.583 144 T N -2.656 111.962 114.554 0.107 0.000 2.841 144 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 144 T C -2.769 172.009 174.700 0.130 0.000 0.991 144 T CA -2.137 59.997 62.100 0.057 0.000 0.966 144 T CB 3.012 71.922 68.868 0.069 0.000 0.962 144 T HN -0.198 nan 8.240 nan 0.000 0.438 145 P HA 0.213 nan 4.420 nan 0.000 0.267 145 P C -0.976 176.428 177.300 0.173 0.000 1.195 145 P CA -0.509 62.653 63.100 0.102 0.000 0.773 145 P CB 0.320 32.027 31.700 0.012 0.000 0.837 146 L N 3.871 125.226 121.223 0.219 0.000 2.406 146 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 146 L C -1.248 175.687 176.870 0.107 0.000 0.980 146 L CA -0.220 54.706 54.840 0.144 0.000 0.831 146 L CB 1.148 43.291 42.059 0.140 0.000 1.253 146 L HN 0.243 nan 8.230 nan 0.000 0.406 147 I N 4.427 125.033 120.570 0.060 0.000 2.428 147 I HA 0.261 4.431 4.170 -0.000 0.000 0.279 147 I C -0.052 176.076 176.117 0.020 0.000 1.040 147 I CA -0.147 61.180 61.300 0.045 0.000 1.171 147 I CB 1.538 39.556 38.000 0.029 0.000 1.312 147 I HN 0.607 nan 8.210 nan 0.000 0.470 148 T N 4.866 119.429 114.554 0.014 0.000 2.902 148 T HA 0.858 5.208 4.350 -0.000 0.000 0.283 148 T C -0.400 174.299 174.700 -0.002 0.000 1.009 148 T CA -0.261 61.820 62.100 -0.032 0.000 1.051 148 T CB 1.297 70.089 68.868 -0.126 0.000 0.999 148 T HN 0.667 nan 8.240 nan 0.000 0.474 149 A N 2.448 125.259 122.820 -0.015 0.000 2.583 149 A HA 0.955 5.275 4.320 -0.000 0.000 0.289 149 A C -0.652 176.927 177.584 -0.007 0.000 1.151 149 A CA -0.432 51.614 52.037 0.016 0.000 0.695 149 A CB 1.365 20.387 19.000 0.037 0.000 1.290 149 A HN 1.515 nan 8.150 nan 0.000 0.419 150 S N -1.661 114.046 115.700 0.013 0.000 2.615 150 S HA 0.900 5.370 4.470 -0.000 0.000 0.268 150 S C -0.812 173.796 174.600 0.014 0.000 1.146 150 S CA -0.115 58.084 58.200 -0.003 0.000 0.818 150 S CB 0.894 64.076 63.200 -0.029 0.000 1.111 150 S HN 2.617 nan 8.310 nan 0.000 0.465 151 A N 0.230 123.051 122.820 0.001 0.000 2.566 151 A HA 0.777 5.097 4.320 -0.000 0.000 0.297 151 A C -1.608 175.967 177.584 -0.014 0.000 1.059 151 A CA -0.715 51.323 52.037 0.002 0.000 0.691 151 A CB 1.531 20.540 19.000 0.015 0.000 1.282 151 A HN 1.665 nan 8.150 nan 0.000 0.401 152 V N 1.876 121.779 119.914 -0.018 0.000 2.612 152 V HA 0.697 4.817 4.120 -0.000 0.000 0.301 152 V C 1.027 177.112 176.094 -0.014 0.000 1.059 152 V CA 0.378 62.667 62.300 -0.018 0.000 0.886 152 V CB 0.724 32.540 31.823 -0.012 0.000 1.007 152 V HN 2.660 nan 8.190 nan 0.000 0.426 153 G N 4.245 113.027 108.800 -0.030 0.000 2.620 153 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.315 153 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.315 153 G C 0.175 174.998 174.900 -0.130 0.000 1.179 153 G CA 1.348 46.436 45.100 -0.021 0.000 0.971 153 G HN 0.748 nan 8.290 nan 0.000 0.544 154 F N 3.522 123.417 119.950 -0.092 0.000 2.668 154 F HA 0.528 5.055 4.527 -0.000 0.000 0.301 154 F C 1.428 177.093 175.800 -0.226 0.000 1.106 154 F CA 0.286 58.197 58.000 -0.149 0.000 1.289 154 F CB 1.027 39.921 39.000 -0.177 0.000 1.006 154 F HN 0.601 nan 8.300 nan 0.000 0.535 155 G N -0.249 108.540 108.800 -0.018 0.000 2.461 155 G HA2 0.569 4.529 3.960 -0.000 0.000 0.323 155 G HA3 0.569 4.529 3.960 -0.000 0.000 0.323 155 G C -0.606 174.272 174.900 -0.036 0.000 1.229 155 G CA -0.757 44.293 45.100 -0.083 0.000 0.941 155 G HN 0.216 nan 8.290 nan 0.000 0.477 156 G N -0.221 108.566 108.800 -0.022 0.000 2.524 156 G HA2 0.615 4.575 3.960 -0.000 0.000 0.310 156 G HA3 0.615 4.575 3.960 -0.000 0.000 0.310 156 G C -1.149 173.793 174.900 0.070 0.000 1.279 156 G CA -0.521 44.619 45.100 0.067 0.000 0.974 156 G HN 0.658 nan 8.290 nan 0.000 0.484 157 Q N 0.429 120.281 119.800 0.086 0.000 2.271 157 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 157 Q C -2.061 174.008 176.000 0.115 0.000 1.021 157 Q CA -0.760 55.101 55.803 0.097 0.000 0.802 157 Q CB 2.496 31.265 28.738 0.053 0.000 1.282 157 Q HN 0.503 nan 8.270 nan 0.000 0.431 158 L N 3.544 124.856 121.223 0.147 0.000 2.371 158 L HA 0.770 5.109 4.340 -0.000 0.000 0.262 158 L C -1.793 175.147 176.870 0.116 0.000 1.006 158 L CA -0.434 54.480 54.840 0.125 0.000 0.818 158 L CB 2.351 44.494 42.059 0.141 0.000 1.354 158 L HN 0.901 nan 8.230 nan 0.000 0.415 159 M N 3.712 123.370 119.600 0.097 0.000 2.325 159 M HA 0.493 4.973 4.480 -0.000 0.000 0.285 159 M C -1.993 174.363 176.300 0.094 0.000 1.119 159 M CA -0.498 54.866 55.300 0.107 0.000 0.959 159 M CB 2.113 34.801 32.600 0.148 0.000 1.737 159 M HN 0.365 nan 8.290 nan 0.000 0.486 160 V N 5.551 125.519 119.914 0.090 0.000 2.417 160 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 160 V C -0.646 175.526 176.094 0.130 0.000 1.024 160 V CA -0.526 61.827 62.300 0.088 0.000 0.861 160 V CB 1.767 33.623 31.823 0.054 0.000 0.985 160 V HN 0.698 nan 8.190 nan 0.000 0.436 161 L N 5.341 126.672 121.223 0.181 0.000 2.345 161 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 161 L C 0.469 177.543 176.870 0.341 0.000 0.999 161 L CA -0.398 54.628 54.840 0.311 0.000 0.849 161 L CB 1.918 44.201 42.059 0.373 0.000 1.220 161 L HN 0.750 nan 8.230 nan 0.000 0.422 162 T N -0.635 114.018 114.554 0.167 0.000 2.909 162 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 162 T C -1.860 172.479 174.700 -0.601 0.000 1.005 162 T CA -1.767 60.271 62.100 -0.103 0.000 1.084 162 T CB 1.646 70.463 68.868 -0.085 0.000 0.975 162 T HN 0.221 nan 8.240 nan 0.000 0.509 163 P HA -0.141 nan 4.420 nan 0.000 0.217 163 P C -1.168 175.310 177.300 -1.371 0.000 1.158 163 P CA 1.573 63.744 63.100 -1.548 0.000 0.887 163 P CB -1.133 30.145 31.700 -0.704 0.000 0.792 164 P HA -0.201 nan 4.420 nan 0.000 0.219 164 P C 0.009 177.253 177.300 -0.094 0.000 1.144 164 P CA 1.420 64.346 63.100 -0.291 0.000 0.806 164 P CB -0.699 30.917 31.700 -0.140 0.000 0.771 165 W N -1.313 119.998 121.300 0.019 0.000 4.551 165 W HA -0.225 4.435 4.660 0.000 0.000 0.343 165 W C 1.403 177.935 176.519 0.022 0.000 1.269 165 W CA 0.028 57.387 57.345 0.024 0.000 0.799 165 W CB -2.648 26.827 29.460 0.025 0.000 2.352 165 W HN 0.150 nan 8.180 nan 0.000 1.462 166 E N 0.600 120.928 120.200 0.215 0.000 2.037 166 E HA -0.305 4.045 4.350 -0.000 0.000 0.214 166 E C 1.471 178.149 176.600 0.130 0.000 1.041 166 E CA 2.111 58.591 56.400 0.133 0.000 0.872 166 E CB -0.244 29.505 29.700 0.082 0.000 0.785 166 E HN 0.250 nan 8.360 nan 0.000 0.476 167 Q N -0.236 119.641 119.800 0.129 0.000 2.265 167 Q HA 0.218 4.558 4.340 -0.000 0.000 0.217 167 Q C 0.127 176.186 176.000 0.098 0.000 0.916 167 Q CA 0.564 56.426 55.803 0.098 0.000 0.948 167 Q CB 0.543 29.332 28.738 0.085 0.000 1.020 167 Q HN 0.473 nan 8.270 nan 0.000 0.462 168 G N -0.461 108.411 108.800 0.119 0.000 2.741 168 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.222 168 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.222 168 G C 0.193 175.093 174.900 -0.001 0.000 1.364 168 G CA -0.628 44.503 45.100 0.052 0.000 0.866 168 G HN 0.713 nan 8.290 nan 0.000 0.555 169 C N -3.105 116.123 119.300 -0.119 0.000 2.656 169 C HA 0.805 5.265 4.460 -0.000 0.000 0.404 169 C C 1.585 176.565 174.990 -0.018 0.000 1.423 169 C CA -0.028 58.883 59.018 -0.179 0.000 1.784 169 C CB 0.692 28.202 27.740 -0.382 0.000 2.093 169 C HN 1.168 nan 8.230 nan 0.000 0.492 170 Y N 0.742 120.991 120.300 -0.085 0.000 2.352 170 Y HA 0.017 4.567 4.550 -0.000 0.000 0.292 170 Y C 2.437 178.364 175.900 0.045 0.000 1.136 170 Y CA 2.031 60.129 58.100 -0.003 0.000 1.227 170 Y CB -0.301 38.155 38.460 -0.008 0.000 0.991 170 Y HN 0.752 nan 8.280 nan 0.000 0.545 171 R N -0.719 119.834 120.500 0.088 0.000 2.340 171 R HA 0.084 4.424 4.340 -0.000 0.000 0.215 171 R C 0.864 177.148 176.300 -0.027 0.000 1.017 171 R CA 0.688 56.818 56.100 0.049 0.000 1.111 171 R CB -1.106 29.214 30.300 0.034 0.000 1.049 171 R HN 0.424 nan 8.270 nan 0.000 0.490 172 C N -1.696 117.573 119.300 -0.053 0.000 2.393 172 C HA 0.228 4.688 4.460 -0.000 0.000 0.332 172 C C 1.771 176.728 174.990 -0.056 0.000 1.423 172 C CA -0.328 58.659 59.018 -0.052 0.000 2.097 172 C CB -0.447 27.270 27.740 -0.039 0.000 2.274 172 C HN 0.586 nan 8.230 nan 0.000 0.570 173 L N -0.888 120.285 121.223 -0.084 0.000 2.552 173 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 173 L C 0.662 177.552 176.870 0.032 0.000 1.146 173 L CA 1.420 56.223 54.840 -0.062 0.000 0.858 173 L CB -0.271 41.712 42.059 -0.127 0.000 0.969 173 L HN 0.636 nan 8.230 nan 0.000 0.451 174 W N -0.190 120.918 121.300 -0.319 0.000 1.169 174 W HA 0.241 4.901 4.660 -0.000 0.000 0.318 174 W C -2.222 174.211 176.519 -0.144 0.000 0.906 174 W CA -0.977 56.215 57.345 -0.255 0.000 1.379 174 W CB 0.660 29.875 29.460 -0.407 0.000 1.491 174 W HN 0.019 nan 8.180 nan 0.000 0.459 175 P HA -0.188 nan 4.420 nan 0.000 0.224 175 P C 0.807 178.015 177.300 -0.153 0.000 1.142 175 P CA 1.669 64.702 63.100 -0.112 0.000 0.778 175 P CB 0.311 31.938 31.700 -0.122 0.000 0.764 176 D N -0.955 119.227 120.400 -0.363 0.000 2.025 176 D HA -0.000 4.640 4.640 -0.000 0.000 0.270 176 D C 1.091 177.365 176.300 -0.043 0.000 1.135 176 D CA 0.242 54.023 54.000 -0.365 0.000 0.978 176 D CB -0.312 39.977 40.800 -0.853 0.000 1.178 176 D HN 0.002 nan 8.370 nan 0.000 0.487 177 N N -2.081 116.683 118.700 0.106 0.000 2.034 177 N HA -0.077 4.663 4.740 -0.000 0.000 0.286 177 N C 0.863 176.537 175.510 0.273 0.000 1.316 177 N CA -0.037 53.162 53.050 0.249 0.000 0.854 177 N CB 0.437 38.996 38.487 0.120 0.000 1.582 177 N HN 0.220 nan 8.380 nan 0.000 0.719 178 Q N 0.642 120.599 119.800 0.263 0.000 1.447 178 Q HA 0.163 4.503 4.340 -0.000 0.000 0.583 178 Q C -0.197 175.977 176.000 0.289 0.000 0.915 178 Q CA 0.767 56.702 55.803 0.220 0.000 0.902 178 Q CB 0.172 29.000 28.738 0.150 0.000 0.981 178 Q HN 0.175 nan 8.270 nan 0.000 0.359 179 E N -0.105 120.301 120.200 0.343 0.000 2.445 179 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 179 E C -2.445 174.390 176.600 0.391 0.000 1.018 179 E CA -1.619 54.939 56.400 0.264 0.000 0.816 179 E CB 1.580 31.360 29.700 0.135 0.000 1.356 179 E HN 0.117 nan 8.360 nan 0.000 0.462 180 P HA 0.349 nan 4.420 nan 0.000 0.287 180 P C -0.210 177.169 177.300 0.132 0.000 1.296 180 P CA -0.455 62.723 63.100 0.130 0.000 0.811 180 P CB 0.825 32.406 31.700 -0.198 0.000 1.211 181 E N -0.135 120.142 120.200 0.128 0.000 2.368 181 E HA -0.005 4.345 4.350 -0.000 0.000 0.188 181 E C 0.814 177.440 176.600 0.044 0.000 1.061 181 E CA 0.024 56.474 56.400 0.084 0.000 0.933 181 E CB -0.073 29.677 29.700 0.084 0.000 1.091 181 E HN 0.346 nan 8.360 nan 0.000 0.458 182 R N 0.052 120.566 120.500 0.024 0.000 2.388 182 R HA 0.123 4.463 4.340 -0.000 0.000 0.247 182 R C 1.374 177.679 176.300 0.008 0.000 0.931 182 R CA -0.075 56.029 56.100 0.006 0.000 1.082 182 R CB -0.183 30.109 30.300 -0.015 0.000 1.135 182 R HN -0.061 nan 8.270 nan 0.000 0.525 183 N N 0.911 119.623 118.700 0.019 0.000 2.585 183 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 183 N C 1.016 176.536 175.510 0.017 0.000 1.102 183 N CA 0.684 53.746 53.050 0.020 0.000 0.920 183 N CB -0.035 38.472 38.487 0.033 0.000 0.963 183 N HN 0.403 nan 8.380 nan 0.000 0.447 184 C N 1.468 120.777 119.300 0.016 0.000 2.863 184 C HA 0.043 4.503 4.460 -0.000 0.000 0.288 184 C C 2.528 177.525 174.990 0.012 0.000 1.289 184 C CA 0.621 59.647 59.018 0.014 0.000 1.720 184 C CB -0.823 26.925 27.740 0.013 0.000 2.153 184 C HN 0.587 nan 8.230 nan 0.000 0.497 185 R N 0.499 121.006 120.500 0.012 0.000 2.369 185 R HA -0.012 4.328 4.340 -0.000 0.000 0.200 185 R C 1.016 177.323 176.300 0.013 0.000 1.046 185 R CA 1.216 57.325 56.100 0.016 0.000 1.057 185 R CB -1.179 29.135 30.300 0.023 0.000 0.888 185 R HN 0.468 nan 8.270 nan 0.000 0.474 186 T N 1.042 115.600 114.554 0.008 0.000 3.288 186 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 186 T C 1.683 176.385 174.700 0.003 0.000 1.201 186 T CA 0.821 62.923 62.100 0.003 0.000 1.036 186 T CB -0.100 68.770 68.868 0.003 0.000 0.891 186 T HN 0.529 nan 8.240 nan 0.000 0.571 187 A N 1.450 124.273 122.820 0.006 0.000 1.848 187 A HA 0.398 4.718 4.320 -0.000 0.000 0.211 187 A C 1.577 179.161 177.584 0.000 0.000 1.225 187 A CA 1.143 53.183 52.037 0.005 0.000 0.637 187 A CB -1.101 17.905 19.000 0.010 0.000 0.867 187 A HN 0.554 nan 8.150 nan 0.000 0.463 188 G N -2.717 106.082 108.800 -0.001 0.000 2.795 188 G HA2 0.512 4.472 3.960 -0.000 0.000 0.267 188 G HA3 0.512 4.472 3.960 -0.000 0.000 0.267 188 G C -1.081 173.797 174.900 -0.036 0.000 1.362 188 G CA 0.277 45.368 45.100 -0.016 0.000 1.048 188 G HN 1.370 nan 8.290 nan 0.000 0.547 189 V N -1.246 118.626 119.914 -0.070 0.000 3.023 189 V HA 0.435 4.555 4.120 -0.000 0.000 0.294 189 V C -1.004 174.983 176.094 -0.179 0.000 1.324 189 V CA -0.690 61.541 62.300 -0.116 0.000 0.979 189 V CB 1.918 33.700 31.823 -0.068 0.000 1.093 189 V HN 0.626 nan 8.190 nan 0.000 0.434 190 V N 6.487 126.211 119.914 -0.316 0.000 2.530 190 V HA 0.384 4.504 4.120 -0.000 0.000 0.282 190 V C 1.660 177.650 176.094 -0.173 0.000 1.048 190 V CA 1.115 63.207 62.300 -0.348 0.000 0.997 190 V CB 0.989 32.415 31.823 -0.662 0.000 0.987 190 V HN 1.154 nan 8.190 nan 0.000 0.477 191 G N 6.361 115.098 108.800 -0.105 0.000 2.545 191 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 191 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 191 G C -0.420 174.469 174.900 -0.020 0.000 1.218 191 G CA 1.162 46.235 45.100 -0.045 0.000 0.787 191 G HN 0.711 nan 8.290 nan 0.000 0.571 192 P HA -0.100 nan 4.420 nan 0.000 0.217 192 P C 2.076 179.421 177.300 0.075 0.000 1.148 192 P CA 1.089 64.212 63.100 0.039 0.000 0.834 192 P CB -0.090 31.642 31.700 0.053 0.000 0.783 193 V N -0.546 119.396 119.914 0.047 0.000 2.244 193 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 193 V C 2.382 178.533 176.094 0.096 0.000 1.042 193 V CA 1.902 64.274 62.300 0.121 0.000 1.006 193 V CB -1.276 30.552 31.823 0.008 0.000 0.641 193 V HN -0.000 nan 8.190 nan 0.000 0.446 194 V N 0.819 120.751 119.914 0.030 0.000 2.490 194 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 194 V C 2.327 178.446 176.094 0.041 0.000 1.061 194 V CA 2.388 64.707 62.300 0.032 0.000 1.064 194 V CB -0.749 31.078 31.823 0.007 0.000 0.670 194 V HN 0.569 nan 8.190 nan 0.000 0.461 195 G N -0.527 108.296 108.800 0.038 0.000 2.511 195 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 195 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 195 G C 1.695 176.617 174.900 0.037 0.000 1.218 195 G CA 1.206 46.329 45.100 0.038 0.000 0.788 195 G HN 0.399 nan 8.290 nan 0.000 0.560 196 V N 1.036 120.977 119.914 0.045 0.000 2.370 196 V HA -0.247 3.873 4.120 -0.000 0.000 0.252 196 V C 3.027 179.143 176.094 0.035 0.000 1.068 196 V CA 2.010 64.322 62.300 0.019 0.000 1.061 196 V CB -0.350 31.481 31.823 0.014 0.000 0.656 196 V HN 0.297 nan 8.190 nan 0.000 0.455 197 M N -0.160 119.488 119.600 0.080 0.000 2.086 197 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 197 M C 2.337 178.661 176.300 0.040 0.000 1.067 197 M CA 2.230 57.585 55.300 0.091 0.000 1.116 197 M CB -1.943 30.717 32.600 0.100 0.000 1.348 197 M HN 0.419 nan 8.290 nan 0.000 0.407 198 G N -0.631 108.184 108.800 0.026 0.000 2.404 198 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 198 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 198 G C 1.529 176.421 174.900 -0.013 0.000 1.174 198 G CA 1.446 46.554 45.100 0.013 0.000 0.780 198 G HN 0.416 nan 8.290 nan 0.000 0.537 199 T N 1.451 115.981 114.554 -0.039 0.000 2.699 199 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 199 T C 2.368 176.963 174.700 -0.175 0.000 1.036 199 T CA 1.032 63.039 62.100 -0.156 0.000 1.147 199 T CB -0.225 68.496 68.868 -0.244 0.000 0.862 199 T HN 0.137 nan 8.240 nan 0.000 0.446 200 L N 0.555 121.707 121.223 -0.118 0.000 2.141 200 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 200 L C 2.841 179.666 176.870 -0.075 0.000 1.094 200 L CA 1.171 55.942 54.840 -0.116 0.000 0.763 200 L CB -0.520 41.483 42.059 -0.093 0.000 0.908 200 L HN 0.343 nan 8.230 nan 0.000 0.437 201 Q N -0.417 119.360 119.800 -0.038 0.000 2.170 201 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 201 Q C 2.353 178.337 176.000 -0.028 0.000 0.976 201 Q CA 1.521 57.313 55.803 -0.019 0.000 0.858 201 Q CB -0.157 28.580 28.738 -0.002 0.000 0.907 201 Q HN 0.573 nan 8.270 nan 0.000 0.433 202 A N 0.691 123.486 122.820 -0.041 0.000 1.898 202 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 202 A C 1.998 179.548 177.584 -0.055 0.000 1.183 202 A CA 0.752 52.770 52.037 -0.031 0.000 0.622 202 A CB -0.471 18.526 19.000 -0.004 0.000 0.824 202 A HN 0.357 nan 8.150 nan 0.000 0.444 203 L N -0.063 121.100 121.223 -0.099 0.000 2.079 203 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 203 L C 1.935 178.760 176.870 -0.076 0.000 1.081 203 L CA 2.318 57.096 54.840 -0.104 0.000 0.752 203 L CB -0.560 41.413 42.059 -0.144 0.000 0.896 203 L HN 0.334 nan 8.230 nan 0.000 0.433 204 E N 0.126 120.288 120.200 -0.064 0.000 2.107 204 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 204 E C 2.236 178.817 176.600 -0.033 0.000 0.982 204 E CA 1.205 57.577 56.400 -0.046 0.000 0.809 204 E CB -0.458 29.223 29.700 -0.032 0.000 0.756 204 E HN 0.654 nan 8.360 nan 0.000 0.459 205 A N 1.319 124.122 122.820 -0.028 0.000 1.873 205 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 205 A C 2.342 179.909 177.584 -0.029 0.000 1.186 205 A CA 0.932 52.956 52.037 -0.020 0.000 0.616 205 A CB -0.628 18.365 19.000 -0.012 0.000 0.823 205 A HN 0.140 nan 8.150 nan 0.000 0.442 206 I N -0.423 120.126 120.570 -0.035 0.000 2.076 206 I HA -0.330 3.840 4.170 -0.000 0.000 0.237 206 I C 2.502 178.592 176.117 -0.044 0.000 1.059 206 I CA 1.993 63.268 61.300 -0.041 0.000 1.317 206 I CB -0.370 37.603 38.000 -0.044 0.000 1.037 206 I HN 0.278 nan 8.210 nan 0.000 0.398 207 K N 0.122 120.494 120.400 -0.046 0.000 2.113 207 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 207 K C 1.976 178.553 176.600 -0.039 0.000 1.047 207 K CA 1.372 57.632 56.287 -0.045 0.000 0.928 207 K CB -0.246 32.225 32.500 -0.049 0.000 0.716 207 K HN 0.121 nan 8.250 nan 0.000 0.446 208 L N 0.848 122.050 121.223 -0.035 0.000 1.988 208 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 208 L C 1.910 178.759 176.870 -0.036 0.000 1.071 208 L CA 1.526 56.347 54.840 -0.033 0.000 0.744 208 L CB -0.422 41.622 42.059 -0.026 0.000 0.893 208 L HN 0.134 nan 8.230 nan 0.000 0.433 209 L N -0.871 120.330 121.223 -0.035 0.000 2.042 209 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 209 L C 2.116 178.962 176.870 -0.041 0.000 1.076 209 L CA 1.507 56.325 54.840 -0.037 0.000 0.749 209 L CB -0.889 41.147 42.059 -0.038 0.000 0.893 209 L HN 0.462 nan 8.230 nan 0.000 0.432 210 S N 0.137 115.811 115.700 -0.043 0.000 2.803 210 S HA 0.163 4.633 4.470 -0.000 0.000 0.228 210 S C 1.269 175.846 174.600 -0.037 0.000 0.953 210 S CA 0.077 58.251 58.200 -0.043 0.000 0.983 210 S CB -0.583 62.589 63.200 -0.048 0.000 0.784 210 S HN 0.517 nan 8.310 nan 0.000 0.498 211 G N 1.582 110.360 108.800 -0.036 0.000 2.395 211 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.292 211 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.292 211 G C -0.139 174.742 174.900 -0.032 0.000 0.953 211 G CA 0.504 45.584 45.100 -0.034 0.000 1.207 211 G HN 0.676 nan 8.290 nan 0.000 0.503 212 I N -0.758 119.792 120.570 -0.034 0.000 2.607 212 I HA 0.242 4.412 4.170 -0.000 0.000 0.305 212 I C 0.778 176.875 176.117 -0.032 0.000 0.995 212 I CA -0.926 60.354 61.300 -0.033 0.000 1.148 212 I CB 1.495 39.473 38.000 -0.037 0.000 1.323 212 I HN 0.147 nan 8.210 nan 0.000 0.461 213 E N 3.676 123.858 120.200 -0.030 0.000 1.858 213 E HA 0.063 4.413 4.350 -0.000 0.000 0.278 213 E C -0.761 175.821 176.600 -0.030 0.000 1.172 213 E CA 0.036 56.419 56.400 -0.027 0.000 1.127 213 E CB -0.227 29.459 29.700 -0.024 0.000 1.084 213 E HN 0.434 nan 8.360 nan 0.000 0.455 214 T N 3.159 117.695 114.554 -0.031 0.000 2.749 214 T HA 0.282 4.632 4.350 -0.000 0.000 0.287 214 T C -2.008 172.678 174.700 -0.023 0.000 0.970 214 T CA -1.604 60.476 62.100 -0.033 0.000 0.980 214 T CB 1.031 69.877 68.868 -0.036 0.000 0.924 214 T HN 0.140 nan 8.240 nan 0.000 0.456 215 P HA 0.523 nan 4.420 nan 0.000 0.268 215 P C -0.900 176.401 177.300 0.002 0.000 1.205 215 P CA -0.276 62.818 63.100 -0.009 0.000 0.771 215 P CB 0.571 32.264 31.700 -0.012 0.000 0.858 216 A N 1.295 124.125 122.820 0.017 0.000 2.524 216 A HA 0.747 5.067 4.320 -0.000 0.000 0.286 216 A C 0.734 178.349 177.584 0.052 0.000 1.203 216 A CA -0.188 51.871 52.037 0.036 0.000 0.736 216 A CB 0.987 20.011 19.000 0.040 0.000 1.322 216 A HN 0.778 nan 8.150 nan 0.000 0.424 217 G N -0.695 108.150 108.800 0.075 0.000 2.179 217 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.260 217 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.260 217 G C 0.050 174.993 174.900 0.071 0.000 0.977 217 G CA 0.621 45.771 45.100 0.083 0.000 0.641 217 G HN 0.786 nan 8.290 nan 0.000 0.533 218 E N -0.912 119.328 120.200 0.067 0.000 2.504 218 E HA 0.735 5.085 4.350 -0.000 0.000 0.253 218 E C -0.199 176.450 176.600 0.081 0.000 1.151 218 E CA -0.901 55.539 56.400 0.067 0.000 0.972 218 E CB 1.371 31.107 29.700 0.060 0.000 1.247 218 E HN 0.548 nan 8.360 nan 0.000 0.519 219 L N 0.712 121.988 121.223 0.088 0.000 2.485 219 L HA 0.310 4.650 4.340 -0.000 0.000 0.260 219 L C -0.745 176.199 176.870 0.125 0.000 0.998 219 L CA -0.085 54.815 54.840 0.101 0.000 0.883 219 L CB 0.891 43.000 42.059 0.083 0.000 1.196 219 L HN 0.302 nan 8.230 nan 0.000 0.443 220 R N 3.938 124.533 120.500 0.159 0.000 2.390 220 R HA 0.642 4.982 4.340 -0.000 0.000 0.291 220 R C -1.154 175.308 176.300 0.271 0.000 1.070 220 R CA -0.404 55.845 56.100 0.247 0.000 1.014 220 R CB 0.913 31.388 30.300 0.292 0.000 1.007 220 R HN 0.589 nan 8.270 nan 0.000 0.466 221 L N 3.832 125.215 121.223 0.267 0.000 2.362 221 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 221 L C -0.975 175.892 176.870 -0.004 0.000 0.998 221 L CA -0.771 54.144 54.840 0.126 0.000 0.820 221 L CB 1.453 43.550 42.059 0.064 0.000 1.270 221 L HN 0.440 nan 8.230 nan 0.000 0.415 222 F N 2.579 122.270 119.950 -0.433 0.000 2.482 222 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 222 F C -0.425 175.090 175.800 -0.475 0.000 1.115 222 F CA -1.060 56.396 58.000 -0.907 0.000 0.955 222 F CB 1.505 39.661 39.000 -1.407 0.000 1.136 222 F HN 0.330 nan 8.300 nan 0.000 0.452 223 D N 3.871 123.646 120.400 -1.041 0.000 2.477 223 D HA 0.280 4.920 4.640 -0.000 0.000 0.239 223 D C 1.243 176.853 176.300 -1.150 0.000 1.102 223 D CA 0.022 53.543 54.000 -0.797 0.000 0.901 223 D CB 1.168 41.716 40.800 -0.419 0.000 1.026 223 D HN 0.784 nan 8.370 nan 0.000 0.515 224 G N 3.111 111.226 108.800 -1.142 0.000 2.475 224 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 224 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 224 G C 1.484 176.273 174.900 -0.185 0.000 1.125 224 G CA 0.571 45.267 45.100 -0.673 0.000 0.755 224 G HN 0.399 nan 8.290 nan 0.000 0.565 225 K N 0.495 120.750 120.400 -0.241 0.000 2.001 225 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 225 K C 2.914 179.372 176.600 -0.236 0.000 1.048 225 K CA 1.559 57.630 56.287 -0.359 0.000 0.932 225 K CB -0.173 32.011 32.500 -0.527 0.000 0.715 225 K HN 0.475 nan 8.250 nan 0.000 0.437 226 S N -0.213 115.348 115.700 -0.232 0.000 2.558 226 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 226 S C 0.561 175.102 174.600 -0.099 0.000 0.975 226 S CA 0.210 58.322 58.200 -0.147 0.000 0.912 226 S CB 0.254 63.375 63.200 -0.131 0.000 0.776 226 S HN 0.169 nan 8.310 nan 0.000 0.526 227 S N 1.194 116.801 115.700 -0.155 0.000 3.682 227 S HA -0.105 4.365 4.470 -0.000 0.000 0.354 227 S C -0.477 174.188 174.600 0.109 0.000 1.034 227 S CA 0.534 58.748 58.200 0.023 0.000 1.084 227 S CB -1.109 62.169 63.200 0.130 0.000 0.903 227 S HN 0.690 nan 8.310 nan 0.000 0.470 228 Q N -0.593 119.179 119.800 -0.047 0.000 2.353 228 Q HA 0.589 4.929 4.340 -0.000 0.000 0.268 228 Q C -0.380 175.626 176.000 0.010 0.000 1.045 228 Q CA -0.226 55.606 55.803 0.048 0.000 0.811 228 Q CB 1.125 29.866 28.738 0.005 0.000 1.305 228 Q HN 0.506 nan 8.270 nan 0.000 0.447 229 W N 1.463 122.881 121.300 0.196 0.000 2.516 229 W HA 0.634 5.294 4.660 -0.000 0.000 0.343 229 W C 0.391 176.973 176.519 0.105 0.000 1.094 229 W CA -0.464 56.994 57.345 0.189 0.000 1.250 229 W CB 1.471 31.007 29.460 0.126 0.000 1.308 229 W HN 0.375 nan 8.180 nan 0.000 0.588 230 R N 1.225 121.936 120.500 0.351 0.000 2.604 230 R HA 0.566 4.906 4.340 -0.000 0.000 0.270 230 R C -1.522 174.897 176.300 0.198 0.000 1.052 230 R CA -0.468 55.756 56.100 0.206 0.000 0.902 230 R CB 1.776 32.144 30.300 0.113 0.000 1.233 230 R HN 0.437 nan 8.270 nan 0.000 0.455 231 S N 4.018 119.802 115.700 0.140 0.000 2.561 231 S HA 0.521 4.991 4.470 -0.000 0.000 0.303 231 S C -0.916 173.733 174.600 0.082 0.000 1.110 231 S CA -0.703 57.567 58.200 0.116 0.000 1.034 231 S CB 1.179 64.439 63.200 0.099 0.000 1.010 231 S HN 0.380 nan 8.310 nan 0.000 0.482 232 L N 2.804 124.073 121.223 0.077 0.000 2.296 232 L HA 0.635 4.975 4.340 -0.000 0.000 0.286 232 L C 0.632 177.535 176.870 0.055 0.000 1.023 232 L CA -0.864 54.012 54.840 0.059 0.000 0.812 232 L CB 1.343 43.435 42.059 0.055 0.000 1.223 232 L HN 0.717 nan 8.230 nan 0.000 0.421 233 A N 4.876 127.724 122.820 0.046 0.000 2.386 233 A HA 0.644 4.964 4.320 -0.000 0.000 0.246 233 A C -0.285 177.324 177.584 0.041 0.000 1.089 233 A CA 0.053 52.115 52.037 0.042 0.000 0.790 233 A CB 0.480 19.501 19.000 0.035 0.000 1.042 233 A HN 0.699 nan 8.150 nan 0.000 0.497 234 L N 0.124 121.372 121.223 0.042 0.000 2.327 234 L HA 0.794 5.134 4.340 -0.000 0.000 0.258 234 L C -0.234 176.659 176.870 0.038 0.000 1.024 234 L CA -0.948 53.916 54.840 0.040 0.000 0.825 234 L CB 2.269 44.357 42.059 0.049 0.000 1.386 234 L HN 1.013 nan 8.230 nan 0.000 0.417 235 R N 0.368 120.887 120.500 0.032 0.000 2.633 235 R HA 0.379 4.719 4.340 -0.000 0.000 0.256 235 R C -1.384 174.929 176.300 0.022 0.000 1.131 235 R CA -1.048 55.070 56.100 0.031 0.000 0.994 235 R CB 1.329 31.644 30.300 0.025 0.000 1.261 235 R HN 0.694 nan 8.270 nan 0.000 0.446 236 R N 1.793 122.309 120.500 0.026 0.000 2.784 236 R HA 0.462 4.802 4.340 -0.000 0.000 0.266 236 R C -0.159 176.141 176.300 0.001 0.000 1.044 236 R CA 0.067 56.174 56.100 0.013 0.000 1.151 236 R CB 0.385 30.698 30.300 0.023 0.000 1.037 236 R HN 0.637 nan 8.270 nan 0.000 0.478 237 A N 1.714 124.527 122.820 -0.012 0.000 2.450 237 A HA 0.063 4.383 4.320 -0.000 0.000 0.255 237 A C 0.578 178.156 177.584 -0.011 0.000 1.096 237 A CA -0.124 51.903 52.037 -0.018 0.000 0.778 237 A CB 0.588 19.569 19.000 -0.031 0.000 1.031 237 A HN 0.781 nan 8.150 nan 0.000 0.494 238 S N 2.436 118.130 115.700 -0.009 0.000 3.797 238 S HA 0.376 4.846 4.470 -0.000 0.000 0.187 238 S C 0.831 175.427 174.600 -0.008 0.000 1.165 238 S CA 0.765 58.962 58.200 -0.005 0.000 1.013 238 S CB -1.555 61.642 63.200 -0.005 0.000 1.456 238 S HN 2.357 nan 8.310 nan 0.000 0.442 239 G N 1.249 110.044 108.800 -0.008 0.000 2.766 239 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.208 239 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.208 239 G C -0.198 174.690 174.900 -0.019 0.000 0.991 239 G CA -0.477 44.617 45.100 -0.010 0.000 1.212 239 G HN 0.766 nan 8.290 nan 0.000 0.617 240 C N 2.504 121.791 119.300 -0.022 0.000 2.405 240 C HA 0.763 5.223 4.460 -0.000 0.000 0.365 240 C C -0.121 174.851 174.990 -0.031 0.000 1.233 240 C CA -1.666 57.333 59.018 -0.033 0.000 2.230 240 C CB 0.904 28.618 27.740 -0.043 0.000 2.443 240 C HN 0.481 nan 8.230 nan 0.000 0.556 241 P HA 0.005 nan 4.420 nan 0.000 0.231 241 P C -0.315 176.968 177.300 -0.029 0.000 1.154 241 P CA 1.091 64.176 63.100 -0.025 0.000 0.762 241 P CB -0.045 31.642 31.700 -0.022 0.000 0.790 242 V N -3.107 116.780 119.914 -0.046 0.000 3.216 242 V HA 0.227 4.347 4.120 -0.000 0.000 0.302 242 V C 0.829 176.869 176.094 -0.091 0.000 1.286 242 V CA -0.563 61.695 62.300 -0.071 0.000 1.048 242 V CB 1.282 33.043 31.823 -0.104 0.000 1.081 242 V HN 0.123 nan 8.190 nan 0.000 0.442 243 C N 1.102 120.331 119.300 -0.117 0.000 4.663 243 C HA -0.154 4.306 4.460 -0.000 0.000 0.272 243 C C 1.343 176.332 174.990 -0.003 0.000 1.566 243 C CA 1.006 59.967 59.018 -0.095 0.000 1.735 243 C CB -1.951 25.694 27.740 -0.158 0.000 1.857 243 C HN 2.005 nan 8.230 nan 0.000 0.674 244 G N 0.000 108.797 108.800 -0.006 0.000 5.446 244 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 244 G CA 0.000 45.106 45.100 0.010 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925