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 1yhu_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAScTTEDRR EMQLMWGNVW SAQFTGRRIA IAQAVFKDLF ANVPDAVGLF DATA SEQUENCE GAVKGDEVNS NEFKAHCIRV VNGLDSSIGL LSDPATLNEQ LSHLATQHKA DATA SEQUENCE RSGVTKGGFS AIAQSFLRVM PQVASCFNPD AWSRcFNRIT TGMTEPLPA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 A N 0.367 123.187 122.820 -0.000 0.000 3.470 2 A HA 0.618 4.938 4.320 0.000 0.000 0.174 2 A C 1.123 178.699 177.584 -0.012 0.000 1.652 2 A CA 1.585 53.618 52.037 -0.006 0.000 0.777 2 A CB -1.003 17.992 19.000 -0.009 0.000 1.128 2 A HN 2.025 nan 8.150 nan 0.000 0.452 3 S N -2.525 113.163 115.700 -0.019 0.000 2.600 3 S HA 0.394 4.864 4.470 0.000 0.000 0.300 3 S C -0.350 174.228 174.600 -0.037 0.000 1.087 3 S CA -0.249 57.933 58.200 -0.030 0.000 0.965 3 S CB 0.944 64.125 63.200 -0.033 0.000 1.089 3 S HN 1.152 nan 8.310 nan 0.000 0.496 4 c N 4.319 122.887 118.600 -0.053 0.000 2.663 4 c HA 0.475 5.045 4.570 0.000 0.000 0.379 4 c C 1.272 175.327 174.090 -0.058 0.000 1.255 4 c CA 0.164 56.453 56.329 -0.065 0.000 1.503 4 c CB -2.419 40.033 42.510 -0.097 0.000 2.187 4 c HN 0.941 nan 8.230 nan 0.000 0.580 5 T N 3.035 117.562 114.554 -0.045 0.000 2.828 5 T HA 0.193 4.543 4.350 0.000 0.000 0.290 5 T C 1.321 175.998 174.700 -0.039 0.000 1.019 5 T CA 0.321 62.399 62.100 -0.037 0.000 1.031 5 T CB 0.975 69.826 68.868 -0.027 0.000 1.001 5 T HN 0.673 nan 8.240 nan 0.000 0.531 6 T N 1.671 116.205 114.554 -0.034 0.000 2.635 6 T HA -0.141 4.209 4.350 0.000 0.000 0.267 6 T C 1.779 176.463 174.700 -0.026 0.000 1.040 6 T CA 2.044 64.124 62.100 -0.032 0.000 1.156 6 T CB -0.549 68.303 68.868 -0.027 0.000 0.863 6 T HN 0.785 nan 8.240 nan 0.000 0.430 7 E N 1.173 121.361 120.200 -0.020 0.000 2.070 7 E HA -0.148 4.202 4.350 0.000 0.000 0.197 7 E C 2.161 178.754 176.600 -0.013 0.000 1.004 7 E CA 1.372 57.764 56.400 -0.013 0.000 0.805 7 E CB -0.359 29.334 29.700 -0.011 0.000 0.744 7 E HN 0.417 nan 8.360 nan 0.000 0.451 8 D N -0.018 120.369 120.400 -0.021 0.000 2.092 8 D HA -0.149 4.491 4.640 0.000 0.000 0.193 8 D C 2.042 178.324 176.300 -0.029 0.000 0.994 8 D CA 1.145 55.130 54.000 -0.024 0.000 0.828 8 D CB -0.248 40.530 40.800 -0.037 0.000 0.963 8 D HN 0.041 nan 8.370 nan 0.000 0.450 9 R N 0.190 120.663 120.500 -0.045 0.000 2.103 9 R HA -0.131 4.209 4.340 0.000 0.000 0.242 9 R C 2.263 178.548 176.300 -0.025 0.000 1.142 9 R CA 1.329 57.395 56.100 -0.057 0.000 0.960 9 R CB -0.226 30.034 30.300 -0.068 0.000 0.858 9 R HN 0.020 nan 8.270 nan 0.000 0.439 10 R N 1.128 121.621 120.500 -0.011 0.000 2.083 10 R HA -0.134 4.206 4.340 0.000 0.000 0.237 10 R C 1.842 178.163 176.300 0.034 0.000 1.137 10 R CA 1.729 57.834 56.100 0.009 0.000 0.951 10 R CB -0.315 29.989 30.300 0.007 0.000 0.851 10 R HN 0.207 nan 8.270 nan 0.000 0.434 11 E N 0.007 120.227 120.200 0.033 0.000 2.017 11 E HA -0.244 4.106 4.350 0.000 0.000 0.193 11 E C 1.873 178.540 176.600 0.112 0.000 0.997 11 E CA 1.801 58.237 56.400 0.061 0.000 0.804 11 E CB -0.387 29.335 29.700 0.037 0.000 0.757 11 E HN 0.306 nan 8.360 nan 0.000 0.448 12 M N 1.320 120.972 119.600 0.086 0.000 2.088 12 M HA -0.284 4.196 4.480 0.000 0.000 0.256 12 M C 2.133 178.543 176.300 0.183 0.000 1.071 12 M CA 1.903 57.277 55.300 0.122 0.000 1.097 12 M CB -0.438 32.128 32.600 -0.056 0.000 1.315 12 M HN -0.018 nan 8.290 nan 0.000 0.406 13 Q N -0.681 119.178 119.800 0.100 0.000 2.152 13 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 13 Q C 1.939 178.058 176.000 0.198 0.000 0.985 13 Q CA 2.052 57.930 55.803 0.125 0.000 0.863 13 Q CB -0.253 28.516 28.738 0.052 0.000 0.904 13 Q HN 0.497 nan 8.270 nan 0.000 0.422 14 L N -0.712 120.615 121.223 0.173 0.000 2.023 14 L HA -0.115 4.225 4.340 0.000 0.000 0.205 14 L C 2.143 179.156 176.870 0.238 0.000 1.073 14 L CA 1.547 56.489 54.840 0.170 0.000 0.745 14 L CB -0.417 41.715 42.059 0.122 0.000 0.900 14 L HN 0.299 nan 8.230 nan 0.000 0.435 15 M N -2.049 117.729 119.600 0.298 0.000 2.108 15 M HA -0.354 4.126 4.480 0.000 0.000 0.257 15 M C 2.222 178.792 176.300 0.450 0.000 1.071 15 M CA 2.145 57.676 55.300 0.385 0.000 1.093 15 M CB -0.626 32.295 32.600 0.534 0.000 1.345 15 M HN 0.502 nan 8.290 nan 0.000 0.403 16 W N 0.629 122.113 121.300 0.306 0.000 2.444 16 W HA -0.074 4.586 4.660 0.000 0.000 0.308 16 W C 2.084 178.744 176.519 0.235 0.000 1.183 16 W CA 1.554 59.080 57.345 0.302 0.000 1.340 16 W CB -0.624 28.995 29.460 0.264 0.000 1.138 16 W HN 0.260 nan 8.180 nan 0.000 0.510 17 G N 0.881 109.836 108.800 0.258 0.000 2.475 17 G HA2 -0.368 3.592 3.960 0.000 0.000 0.220 17 G HA3 -0.368 3.592 3.960 0.000 0.000 0.220 17 G C 1.257 176.218 174.900 0.101 0.000 1.125 17 G CA 1.336 46.505 45.100 0.116 0.000 0.755 17 G HN 0.452 nan 8.290 nan 0.000 0.565 18 N N -0.088 118.674 118.700 0.102 0.000 2.216 18 N HA -0.062 4.678 4.740 0.000 0.000 0.183 18 N C 2.244 177.770 175.510 0.026 0.000 1.017 18 N CA 1.213 54.307 53.050 0.072 0.000 0.861 18 N CB -0.001 38.535 38.487 0.082 0.000 0.986 18 N HN 0.367 nan 8.380 nan 0.000 0.428 19 V N -2.321 117.581 119.914 -0.019 0.000 3.406 19 V HA 0.090 4.210 4.120 0.000 0.000 0.263 19 V C 0.656 176.662 176.094 -0.148 0.000 1.172 19 V CA -0.336 61.909 62.300 -0.091 0.000 1.140 19 V CB -0.699 31.049 31.823 -0.125 0.000 0.784 19 V HN 0.292 nan 8.190 nan 0.000 0.467 20 W N 1.709 122.782 121.300 -0.379 0.000 2.181 20 W HA 0.435 5.095 4.660 0.000 0.000 0.335 20 W C -0.074 176.342 176.519 -0.172 0.000 1.310 20 W CA 0.489 57.604 57.345 -0.383 0.000 1.226 20 W CB 1.205 30.415 29.460 -0.416 0.000 1.155 20 W HN 0.249 nan 8.180 nan 0.000 0.565 21 S N 4.510 119.720 115.700 -0.817 0.000 2.520 21 S HA 0.482 4.952 4.470 0.000 0.000 0.324 21 S C 0.703 174.883 174.600 -0.701 0.000 1.069 21 S CA -0.004 57.885 58.200 -0.519 0.000 1.121 21 S CB 1.084 64.075 63.200 -0.349 0.000 0.971 21 S HN 0.593 nan 8.310 nan 0.000 0.463 22 A N 4.189 126.879 122.820 -0.217 0.000 2.066 22 A HA 0.018 4.339 4.320 0.000 0.000 0.218 22 A C 1.824 179.376 177.584 -0.052 0.000 1.157 22 A CA 0.888 52.951 52.037 0.042 0.000 0.670 22 A CB -0.135 19.009 19.000 0.240 0.000 0.804 22 A HN 0.844 nan 8.150 nan 0.000 0.453 23 Q N -2.302 117.441 119.800 -0.095 0.000 2.392 23 Q HA 0.294 4.634 4.340 0.000 0.000 0.219 23 Q C -0.886 174.746 176.000 -0.614 0.000 0.895 23 Q CA 0.161 55.800 55.803 -0.273 0.000 0.929 23 Q CB 0.641 29.271 28.738 -0.179 0.000 1.077 23 Q HN 0.605 nan 8.270 nan 0.000 0.532 24 F N -0.976 118.882 119.950 -0.152 0.000 2.613 24 F HA 0.171 4.698 4.527 0.000 0.000 0.314 24 F C 1.086 176.766 175.800 -0.202 0.000 1.075 24 F CA -0.893 57.023 58.000 -0.141 0.000 0.945 24 F CB 1.413 40.346 39.000 -0.112 0.000 1.310 24 F HN -0.187 nan 8.300 nan 0.000 0.467 25 T N -2.410 112.169 114.554 0.040 0.000 3.113 25 T HA 0.122 4.472 4.350 0.000 0.000 0.256 25 T C 1.844 176.512 174.700 -0.054 0.000 1.131 25 T CA 0.635 62.704 62.100 -0.051 0.000 1.074 25 T CB -0.482 68.375 68.868 -0.018 0.000 0.944 25 T HN 0.735 nan 8.240 nan 0.000 0.516 26 G N 2.492 111.282 108.800 -0.016 0.000 2.777 26 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 26 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 26 G C 1.699 176.547 174.900 -0.088 0.000 1.295 26 G CA 0.832 45.900 45.100 -0.053 0.000 0.800 26 G HN 0.479 nan 8.290 nan 0.000 0.637 27 R N 0.120 120.546 120.500 -0.124 0.000 2.103 27 R HA -0.095 4.245 4.340 0.000 0.000 0.242 27 R C 2.951 179.163 176.300 -0.147 0.000 1.142 27 R CA 1.531 57.545 56.100 -0.143 0.000 0.960 27 R CB -0.312 29.881 30.300 -0.178 0.000 0.858 27 R HN 0.393 nan 8.270 nan 0.000 0.439 28 R N 0.408 120.792 120.500 -0.192 0.000 2.103 28 R HA -0.183 4.158 4.340 0.000 0.000 0.234 28 R C 2.383 178.647 176.300 -0.060 0.000 1.132 28 R CA 1.881 57.892 56.100 -0.148 0.000 0.925 28 R CB -0.698 29.484 30.300 -0.196 0.000 0.842 28 R HN 0.239 nan 8.270 nan 0.000 0.430 29 I N 0.933 121.470 120.570 -0.055 0.000 2.208 29 I HA -0.303 3.867 4.170 0.000 0.000 0.245 29 I C 2.761 178.864 176.117 -0.024 0.000 1.097 29 I CA 1.344 62.629 61.300 -0.025 0.000 1.363 29 I CB -0.535 37.457 38.000 -0.013 0.000 1.051 29 I HN 0.274 nan 8.210 nan 0.000 0.413 30 A N 1.118 123.911 122.820 -0.045 0.000 1.883 30 A HA -0.209 4.111 4.320 0.000 0.000 0.217 30 A C 2.296 179.839 177.584 -0.069 0.000 1.186 30 A CA 1.756 53.762 52.037 -0.051 0.000 0.624 30 A CB -0.832 18.128 19.000 -0.067 0.000 0.822 30 A HN 0.404 nan 8.150 nan 0.000 0.444 31 I N -0.567 119.955 120.570 -0.080 0.000 2.202 31 I HA -0.225 3.945 4.170 0.000 0.000 0.242 31 I C 3.022 179.055 176.117 -0.139 0.000 1.091 31 I CA 0.923 62.162 61.300 -0.101 0.000 1.368 31 I CB -0.500 37.468 38.000 -0.054 0.000 1.058 31 I HN 0.363 nan 8.210 nan 0.000 0.410 32 A N 0.473 123.246 122.820 -0.079 0.000 1.892 32 A HA -0.302 4.018 4.320 0.000 0.000 0.218 32 A C 2.267 179.776 177.584 -0.124 0.000 1.188 32 A CA 1.921 53.885 52.037 -0.121 0.000 0.631 32 A CB -0.784 18.214 19.000 -0.004 0.000 0.822 32 A HN 0.479 nan 8.150 nan 0.000 0.447 33 Q N -0.932 118.868 119.800 0.001 0.000 2.050 33 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 33 Q C 2.484 178.465 176.000 -0.032 0.000 0.980 33 Q CA 1.407 57.262 55.803 0.087 0.000 0.840 33 Q CB -0.432 28.363 28.738 0.095 0.000 0.898 33 Q HN 0.693 nan 8.270 nan 0.000 0.424 34 A N 0.331 123.088 122.820 -0.106 0.000 1.948 34 A HA -0.198 4.122 4.320 0.000 0.000 0.220 34 A C 2.308 179.746 177.584 -0.243 0.000 1.177 34 A CA 1.680 53.626 52.037 -0.152 0.000 0.636 34 A CB -0.817 18.082 19.000 -0.168 0.000 0.815 34 A HN 0.229 nan 8.150 nan 0.000 0.449 35 V N -1.390 118.290 119.914 -0.390 0.000 2.229 35 V HA -0.201 3.919 4.120 0.000 0.000 0.243 35 V C 2.276 178.070 176.094 -0.499 0.000 1.042 35 V CA 2.080 64.021 62.300 -0.599 0.000 1.000 35 V CB -1.012 30.166 31.823 -1.076 0.000 0.637 35 V HN 0.534 nan 8.190 nan 0.000 0.446 36 F N 0.723 120.417 119.950 -0.427 0.000 2.120 36 F HA -0.204 4.323 4.527 0.000 0.000 0.300 36 F C 2.423 177.762 175.800 -0.769 0.000 1.095 36 F CA 2.002 59.577 58.000 -0.709 0.000 1.249 36 F CB -0.720 37.926 39.000 -0.590 0.000 0.995 36 F HN 0.079 nan 8.300 nan 0.000 0.480 37 K N 0.201 120.498 120.400 -0.170 0.000 2.063 37 K HA -0.247 4.073 4.320 0.000 0.000 0.208 37 K C 2.151 178.716 176.600 -0.058 0.000 1.048 37 K CA 1.947 58.200 56.287 -0.057 0.000 0.928 37 K CB -0.404 32.090 32.500 -0.010 0.000 0.713 37 K HN 0.249 nan 8.250 nan 0.000 0.442 38 D N 0.330 120.659 120.400 -0.118 0.000 2.144 38 D HA -0.157 4.483 4.640 0.000 0.000 0.200 38 D C 2.051 178.318 176.300 -0.055 0.000 0.978 38 D CA 0.773 54.721 54.000 -0.086 0.000 0.833 38 D CB 0.144 40.865 40.800 -0.132 0.000 0.961 38 D HN 0.188 nan 8.370 nan 0.000 0.470 39 L N 0.470 121.619 121.223 -0.123 0.000 1.994 39 L HA -0.148 4.192 4.340 0.000 0.000 0.208 39 L C 2.132 179.101 176.870 0.166 0.000 1.071 39 L CA 1.652 56.480 54.840 -0.020 0.000 0.745 39 L CB -1.206 40.809 42.059 -0.074 0.000 0.892 39 L HN -0.091 nan 8.230 nan 0.000 0.431 40 F N 0.413 120.413 119.950 0.083 0.000 2.250 40 F HA -0.120 4.407 4.527 0.000 0.000 0.301 40 F C 2.538 178.358 175.800 0.033 0.000 1.077 40 F CA 0.675 58.708 58.000 0.054 0.000 1.348 40 F CB -1.831 37.175 39.000 0.011 0.000 1.040 40 F HN 0.278 nan 8.300 nan 0.000 0.509 41 A N 0.156 123.097 122.820 0.202 0.000 1.930 41 A HA -0.133 4.187 4.320 0.000 0.000 0.215 41 A C 1.902 179.541 177.584 0.092 0.000 1.176 41 A CA 1.547 53.652 52.037 0.114 0.000 0.632 41 A CB -0.755 18.284 19.000 0.065 0.000 0.819 41 A HN 0.356 nan 8.150 nan 0.000 0.445 42 N N -1.239 117.516 118.700 0.092 0.000 2.422 42 N HA 0.163 4.903 4.740 0.000 0.000 0.181 42 N C -0.616 174.953 175.510 0.098 0.000 1.080 42 N CA 0.501 53.598 53.050 0.078 0.000 0.893 42 N CB 0.918 39.441 38.487 0.061 0.000 0.973 42 N HN 0.161 nan 8.380 nan 0.000 0.456 43 V N 2.210 122.206 119.914 0.136 0.000 2.454 43 V HA 0.194 4.314 4.120 0.000 0.000 0.267 43 V C -1.580 174.600 176.094 0.144 0.000 0.993 43 V CA -1.248 61.138 62.300 0.143 0.000 0.836 43 V CB 1.793 33.725 31.823 0.182 0.000 1.055 43 V HN -0.013 nan 8.190 nan 0.000 0.452 44 P HA -0.231 nan 4.420 nan 0.000 0.212 44 P C 0.916 178.229 177.300 0.023 0.000 1.174 44 P CA 2.165 65.296 63.100 0.050 0.000 0.934 44 P CB 0.199 31.919 31.700 0.033 0.000 0.791 45 D N -0.323 120.094 120.400 0.029 0.000 2.403 45 D HA 0.006 4.646 4.640 0.000 0.000 0.227 45 D C 1.807 178.122 176.300 0.025 0.000 0.995 45 D CA 0.903 54.909 54.000 0.010 0.000 0.928 45 D CB -0.815 39.996 40.800 0.018 0.000 0.887 45 D HN 0.252 nan 8.370 nan 0.000 0.529 46 A N 0.686 123.558 122.820 0.086 0.000 1.873 46 A HA -0.114 4.206 4.320 0.000 0.000 0.215 46 A C 2.324 179.976 177.584 0.113 0.000 1.186 46 A CA 1.373 53.533 52.037 0.204 0.000 0.616 46 A CB -0.912 18.342 19.000 0.423 0.000 0.823 46 A HN 0.208 nan 8.150 nan 0.000 0.442 47 V N 0.337 120.084 119.914 -0.278 0.000 2.439 47 V HA -0.260 3.860 4.120 0.000 0.000 0.253 47 V C 2.650 178.599 176.094 -0.241 0.000 1.074 47 V CA 1.832 63.717 62.300 -0.691 0.000 1.076 47 V CB -1.808 29.517 31.823 -0.829 0.000 0.664 47 V HN 0.610 nan 8.190 nan 0.000 0.461 48 G N -0.292 108.418 108.800 -0.150 0.000 2.535 48 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 48 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 48 G C 1.455 176.279 174.900 -0.126 0.000 1.122 48 G CA 0.629 45.659 45.100 -0.117 0.000 0.769 48 G HN 0.533 nan 8.290 nan 0.000 0.549 49 L N -1.041 120.087 121.223 -0.157 0.000 2.270 49 L HA 0.228 4.568 4.340 0.000 0.000 0.210 49 L C 1.105 177.637 176.870 -0.563 0.000 1.104 49 L CA 0.232 54.844 54.840 -0.379 0.000 0.804 49 L CB -0.023 41.714 42.059 -0.537 0.000 0.937 49 L HN 0.110 nan 8.230 nan 0.000 0.450 50 F N -0.248 119.621 119.950 -0.136 0.000 2.898 50 F HA 0.268 4.795 4.527 0.000 0.000 0.290 50 F C 1.873 177.566 175.800 -0.179 0.000 1.195 50 F CA -0.270 57.631 58.000 -0.166 0.000 1.387 50 F CB -0.725 38.170 39.000 -0.175 0.000 0.976 50 F HN -0.126 nan 8.300 nan 0.000 0.510 51 G N 0.578 109.336 108.800 -0.071 0.000 2.421 51 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 51 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 51 G C 1.930 176.805 174.900 -0.041 0.000 1.171 51 G CA 0.831 45.890 45.100 -0.068 0.000 0.775 51 G HN 0.457 nan 8.290 nan 0.000 0.543 52 A N 0.137 122.933 122.820 -0.040 0.000 2.076 52 A HA 0.094 4.414 4.320 0.000 0.000 0.220 52 A C 2.033 179.628 177.584 0.019 0.000 1.160 52 A CA 2.038 54.066 52.037 -0.015 0.000 0.653 52 A CB -0.418 18.569 19.000 -0.021 0.000 0.801 52 A HN 1.063 nan 8.150 nan 0.000 0.455 53 V N -4.943 114.992 119.914 0.036 0.000 2.915 53 V HA 0.373 4.493 4.120 0.000 0.000 0.364 53 V C 0.087 176.258 176.094 0.128 0.000 1.354 53 V CA -0.366 61.996 62.300 0.103 0.000 1.213 53 V CB -0.968 30.916 31.823 0.103 0.000 1.268 53 V HN 0.394 nan 8.190 nan 0.000 0.557 54 K N 1.018 121.431 120.400 0.020 0.000 3.490 54 K HA -0.201 4.119 4.320 0.000 0.000 0.273 54 K C 1.350 177.805 176.600 -0.242 0.000 0.916 54 K CA 0.594 56.847 56.287 -0.057 0.000 0.718 54 K CB -1.452 31.047 32.500 -0.002 0.000 1.477 54 K HN 0.877 nan 8.250 nan 0.000 0.452 55 G N 1.034 109.628 108.800 -0.344 0.000 2.586 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 55 G C 1.005 175.514 174.900 -0.652 0.000 1.128 55 G CA 0.858 45.488 45.100 -0.784 0.000 0.774 55 G HN 0.549 nan 8.290 nan 0.000 0.543 56 D N 0.987 121.153 120.400 -0.389 0.000 2.149 56 D HA -0.049 4.591 4.640 0.000 0.000 0.206 56 D C 0.779 176.953 176.300 -0.209 0.000 0.967 56 D CA 0.431 54.267 54.000 -0.272 0.000 0.848 56 D CB -0.141 40.550 40.800 -0.181 0.000 0.998 56 D HN 0.384 nan 8.370 nan 0.000 0.474 57 E N 1.958 122.052 120.200 -0.177 0.000 1.932 57 E HA 0.130 4.480 4.350 0.000 0.000 0.259 57 E C 1.471 178.026 176.600 -0.075 0.000 1.099 57 E CA -0.276 56.071 56.400 -0.088 0.000 0.970 57 E CB 1.217 30.896 29.700 -0.034 0.000 1.143 57 E HN 0.066 nan 8.360 nan 0.000 0.441 58 V N 0.028 119.887 119.914 -0.091 0.000 2.828 58 V HA -0.269 3.851 4.120 0.000 0.000 0.260 58 V C 1.207 177.469 176.094 0.278 0.000 1.101 58 V CA 1.679 64.031 62.300 0.087 0.000 1.123 58 V CB -0.424 31.478 31.823 0.132 0.000 0.704 58 V HN 0.382 nan 8.190 nan 0.000 0.493 59 N N 0.730 119.514 118.700 0.139 0.000 2.270 59 N HA 0.126 4.866 4.740 0.000 0.000 0.198 59 N C 0.594 176.171 175.510 0.112 0.000 1.117 59 N CA 0.534 53.657 53.050 0.122 0.000 0.845 59 N CB 0.148 38.677 38.487 0.070 0.000 0.980 59 N HN 0.815 nan 8.380 nan 0.000 0.486 60 S N -1.137 114.640 115.700 0.128 0.000 2.576 60 S HA 0.139 4.609 4.470 0.000 0.000 0.276 60 S C 1.016 175.697 174.600 0.134 0.000 1.339 60 S CA -0.541 57.724 58.200 0.108 0.000 1.039 60 S CB 0.922 64.177 63.200 0.092 0.000 0.902 60 S HN 0.250 nan 8.310 nan 0.000 0.516 61 N N 1.442 120.200 118.700 0.096 0.000 2.104 61 N HA -0.170 4.570 4.740 0.000 0.000 0.190 61 N C 1.355 176.933 175.510 0.114 0.000 1.024 61 N CA 1.545 54.649 53.050 0.090 0.000 0.853 61 N CB -0.243 38.283 38.487 0.065 0.000 1.008 61 N HN 0.679 nan 8.380 nan 0.000 0.424 62 E N 0.591 120.865 120.200 0.123 0.000 2.070 62 E HA -0.186 4.164 4.350 0.000 0.000 0.197 62 E C 1.542 178.273 176.600 0.219 0.000 1.004 62 E CA 1.059 57.545 56.400 0.144 0.000 0.805 62 E CB -0.301 29.473 29.700 0.124 0.000 0.744 62 E HN 0.335 nan 8.360 nan 0.000 0.451 63 F N 1.049 121.037 119.950 0.064 0.000 2.187 63 F HA -0.001 4.526 4.527 0.000 0.000 0.295 63 F C 1.774 177.659 175.800 0.142 0.000 1.091 63 F CA 1.169 59.219 58.000 0.084 0.000 1.308 63 F CB 0.002 39.014 39.000 0.020 0.000 1.030 63 F HN -0.134 nan 8.300 nan 0.000 0.487 64 K N 0.115 120.581 120.400 0.109 0.000 2.020 64 K HA -0.221 4.099 4.320 0.000 0.000 0.212 64 K C 2.282 178.875 176.600 -0.010 0.000 1.050 64 K CA 1.544 57.842 56.287 0.018 0.000 0.929 64 K CB -0.718 31.820 32.500 0.063 0.000 0.714 64 K HN 0.297 nan 8.250 nan 0.000 0.443 65 A N 1.071 123.918 122.820 0.046 0.000 1.917 65 A HA -0.282 4.038 4.320 0.000 0.000 0.219 65 A C 1.974 179.587 177.584 0.049 0.000 1.182 65 A CA 2.205 54.275 52.037 0.055 0.000 0.633 65 A CB -0.887 18.162 19.000 0.082 0.000 0.819 65 A HN 0.477 nan 8.150 nan 0.000 0.448 66 H N -0.759 118.273 119.070 -0.063 0.000 2.293 66 H HA -0.159 4.397 4.556 0.000 0.000 0.300 66 H C 2.117 177.389 175.328 -0.093 0.000 1.082 66 H CA 2.175 58.174 56.048 -0.082 0.000 1.308 66 H CB -0.786 28.870 29.762 -0.178 0.000 1.375 66 H HN 0.429 nan 8.280 nan 0.000 0.495 67 C N 0.737 119.868 119.300 -0.283 0.000 2.376 67 C HA -0.193 4.268 4.460 0.000 0.000 0.275 67 C C 2.904 177.861 174.990 -0.055 0.000 1.200 67 C CA 1.054 59.976 59.018 -0.160 0.000 1.756 67 C CB -1.098 26.559 27.740 -0.137 0.000 2.050 67 C HN 0.621 nan 8.230 nan 0.000 0.460 68 I N 0.839 121.391 120.570 -0.030 0.000 2.113 68 I HA -0.254 3.916 4.170 0.000 0.000 0.242 68 I C 2.659 178.814 176.117 0.063 0.000 1.064 68 I CA 1.890 63.207 61.300 0.029 0.000 1.320 68 I CB -1.288 36.728 38.000 0.026 0.000 1.028 68 I HN 0.469 nan 8.210 nan 0.000 0.406 69 R N 0.062 120.570 120.500 0.013 0.000 2.096 69 R HA -0.119 4.221 4.340 0.000 0.000 0.235 69 R C 2.311 178.637 176.300 0.043 0.000 1.127 69 R CA 1.236 57.356 56.100 0.034 0.000 0.968 69 R CB -0.360 29.951 30.300 0.018 0.000 0.861 69 R HN 0.269 nan 8.270 nan 0.000 0.440 70 V N 0.365 120.258 119.914 -0.034 0.000 2.244 70 V HA -0.210 3.910 4.120 0.000 0.000 0.244 70 V C 2.404 178.608 176.094 0.184 0.000 1.042 70 V CA 1.639 63.978 62.300 0.065 0.000 1.006 70 V CB -0.536 31.329 31.823 0.071 0.000 0.641 70 V HN 0.086 nan 8.190 nan 0.000 0.446 71 V N 1.099 121.161 119.914 0.247 0.000 2.317 71 V HA -0.353 3.767 4.120 0.000 0.000 0.251 71 V C 2.396 178.785 176.094 0.491 0.000 1.065 71 V CA 2.685 65.258 62.300 0.455 0.000 1.049 71 V CB -1.138 30.954 31.823 0.448 0.000 0.651 71 V HN 0.738 nan 8.190 nan 0.000 0.450 72 N N 0.720 119.641 118.700 0.369 0.000 2.069 72 N HA -0.121 4.619 4.740 0.000 0.000 0.191 72 N C 1.882 177.494 175.510 0.170 0.000 1.031 72 N CA 1.911 55.155 53.050 0.323 0.000 0.852 72 N CB -0.674 37.956 38.487 0.238 0.000 1.018 72 N HN 0.377 nan 8.380 nan 0.000 0.423 73 G N 0.599 109.477 108.800 0.130 0.000 2.476 73 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 73 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 73 G C 1.443 176.321 174.900 -0.037 0.000 1.164 73 G CA 1.084 46.220 45.100 0.061 0.000 0.768 73 G HN 0.381 nan 8.290 nan 0.000 0.560 74 L N 0.991 122.180 121.223 -0.056 0.000 2.083 74 L HA -0.012 4.328 4.340 0.000 0.000 0.209 74 L C 2.225 178.842 176.870 -0.422 0.000 1.083 74 L CA 2.614 57.280 54.840 -0.291 0.000 0.752 74 L CB -0.689 41.167 42.059 -0.338 0.000 0.899 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 D N -1.319 118.965 120.400 -0.194 0.000 2.104 75 D HA -0.193 4.447 4.640 0.000 0.000 0.194 75 D C 2.113 178.274 176.300 -0.231 0.000 0.994 75 D CA 1.593 55.478 54.000 -0.191 0.000 0.830 75 D CB 0.005 40.732 40.800 -0.120 0.000 0.959 75 D HN 0.391 nan 8.370 nan 0.000 0.452 76 S N -0.570 115.041 115.700 -0.148 0.000 2.368 76 S HA -0.264 4.206 4.470 0.000 0.000 0.226 76 S C 2.183 176.679 174.600 -0.174 0.000 1.044 76 S CA 1.924 60.046 58.200 -0.129 0.000 1.062 76 S CB -0.729 62.426 63.200 -0.076 0.000 0.931 76 S HN 0.552 nan 8.310 nan 0.000 0.440 77 S N 1.887 117.454 115.700 -0.222 0.000 2.345 77 S HA -0.024 4.446 4.470 0.000 0.000 0.220 77 S C 1.852 176.273 174.600 -0.298 0.000 1.031 77 S CA 1.110 59.156 58.200 -0.257 0.000 0.996 77 S CB -0.927 62.085 63.200 -0.314 0.000 0.882 77 S HN 0.461 nan 8.310 nan 0.000 0.445 78 I N 2.569 122.897 120.570 -0.402 0.000 2.113 78 I HA -0.185 3.985 4.170 0.000 0.000 0.242 78 I C 2.950 178.919 176.117 -0.246 0.000 1.064 78 I CA 1.601 62.659 61.300 -0.403 0.000 1.320 78 I CB -1.239 36.401 38.000 -0.600 0.000 1.028 78 I HN 0.526 nan 8.210 nan 0.000 0.406 79 G N 0.467 109.143 108.800 -0.207 0.000 2.432 79 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 79 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 79 G C 1.526 176.354 174.900 -0.120 0.000 1.135 79 G CA 0.280 45.301 45.100 -0.133 0.000 0.767 79 G HN 0.208 nan 8.290 nan 0.000 0.550 80 L N 0.469 121.609 121.223 -0.138 0.000 2.551 80 L HA 0.285 4.625 4.340 0.000 0.000 0.228 80 L C 2.499 179.298 176.870 -0.119 0.000 1.153 80 L CA 0.454 55.224 54.840 -0.118 0.000 0.851 80 L CB -0.167 41.820 42.059 -0.120 0.000 0.959 80 L HN 0.160 nan 8.230 nan 0.000 0.451 81 L N -1.574 119.566 121.223 -0.139 0.000 2.261 81 L HA -0.211 4.129 4.340 0.000 0.000 0.216 81 L C 2.145 178.956 176.870 -0.097 0.000 1.114 81 L CA 0.934 55.694 54.840 -0.133 0.000 0.777 81 L CB -0.414 41.553 42.059 -0.154 0.000 0.910 81 L HN 0.226 nan 8.230 nan 0.000 0.440 82 S N -1.468 114.183 115.700 -0.083 0.000 2.522 82 S HA -0.080 4.390 4.470 0.000 0.000 0.227 82 S C 0.654 175.220 174.600 -0.057 0.000 0.986 82 S CA 0.562 58.725 58.200 -0.062 0.000 0.929 82 S CB -0.105 63.064 63.200 -0.051 0.000 0.769 82 S HN 0.338 nan 8.310 nan 0.000 0.529 83 D N 0.140 120.501 120.400 -0.065 0.000 2.656 83 D HA 0.305 4.945 4.640 0.000 0.000 0.303 83 D C -2.306 173.956 176.300 -0.064 0.000 1.199 83 D CA -2.209 51.757 54.000 -0.058 0.000 0.797 83 D CB 0.811 41.579 40.800 -0.053 0.000 1.170 83 D HN -0.113 nan 8.370 nan 0.000 0.509 84 P HA -0.234 nan 4.420 nan 0.000 0.217 84 P C 1.323 178.585 177.300 -0.063 0.000 1.158 84 P CA 2.176 65.233 63.100 -0.070 0.000 0.887 84 P CB 0.290 31.951 31.700 -0.064 0.000 0.792 85 A N -1.179 121.610 122.820 -0.052 0.000 1.903 85 A HA -0.269 4.051 4.320 0.000 0.000 0.219 85 A C 2.270 179.825 177.584 -0.048 0.000 1.191 85 A CA 2.928 54.938 52.037 -0.046 0.000 0.638 85 A CB -1.887 17.090 19.000 -0.039 0.000 0.823 85 A HN 0.218 nan 8.150 nan 0.000 0.451 86 T N -0.374 114.149 114.554 -0.052 0.000 2.896 86 T HA -0.026 4.325 4.350 0.000 0.000 0.263 86 T C 1.816 176.477 174.700 -0.064 0.000 1.050 86 T CA 1.104 63.171 62.100 -0.054 0.000 1.140 86 T CB -0.314 68.522 68.868 -0.054 0.000 0.877 86 T HN 0.350 nan 8.240 nan 0.000 0.457 87 L N 2.135 123.313 121.223 -0.076 0.000 2.013 87 L HA -0.137 4.203 4.340 0.000 0.000 0.212 87 L C 1.833 178.653 176.870 -0.084 0.000 1.073 87 L CA 1.863 56.648 54.840 -0.092 0.000 0.753 87 L CB -1.024 40.969 42.059 -0.110 0.000 0.890 87 L HN 0.233 nan 8.230 nan 0.000 0.432 88 N N -0.921 117.735 118.700 -0.074 0.000 2.060 88 N HA -0.232 4.508 4.740 0.000 0.000 0.195 88 N C 1.693 177.174 175.510 -0.049 0.000 1.028 88 N CA 1.548 54.559 53.050 -0.066 0.000 0.861 88 N CB -0.097 38.356 38.487 -0.057 0.000 1.029 88 N HN 0.445 nan 8.380 nan 0.000 0.428 89 E N 0.743 120.918 120.200 -0.041 0.000 2.031 89 E HA -0.230 4.120 4.350 0.000 0.000 0.193 89 E C 2.025 178.620 176.600 -0.009 0.000 0.994 89 E CA 1.021 57.407 56.400 -0.022 0.000 0.800 89 E CB -0.409 29.273 29.700 -0.029 0.000 0.752 89 E HN 0.350 nan 8.360 nan 0.000 0.447 90 Q N 1.015 120.794 119.800 -0.035 0.000 2.061 90 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 90 Q C 2.257 178.257 176.000 0.001 0.000 0.984 90 Q CA 1.387 57.174 55.803 -0.027 0.000 0.846 90 Q CB -0.463 28.237 28.738 -0.063 0.000 0.902 90 Q HN 0.277 nan 8.270 nan 0.000 0.421 91 L N -0.143 121.051 121.223 -0.047 0.000 2.141 91 L HA -0.128 4.212 4.340 0.000 0.000 0.209 91 L C 2.568 179.411 176.870 -0.045 0.000 1.094 91 L CA 1.252 56.048 54.840 -0.074 0.000 0.763 91 L CB -0.670 41.314 42.059 -0.124 0.000 0.908 91 L HN 0.290 nan 8.230 nan 0.000 0.437 92 S N -0.869 114.819 115.700 -0.019 0.000 2.382 92 S HA -0.269 4.201 4.470 0.000 0.000 0.228 92 S C 2.000 176.622 174.600 0.036 0.000 1.027 92 S CA 1.476 59.671 58.200 -0.008 0.000 0.991 92 S CB -0.205 62.995 63.200 0.000 0.000 0.823 92 S HN 0.562 nan 8.310 nan 0.000 0.469 93 H N 0.955 120.013 119.070 -0.021 0.000 2.293 93 H HA 0.085 4.641 4.556 0.000 0.000 0.300 93 H C 2.004 177.353 175.328 0.036 0.000 1.082 93 H CA 2.134 58.186 56.048 0.007 0.000 1.308 93 H CB -0.447 29.319 29.762 0.007 0.000 1.375 93 H HN 0.329 nan 8.280 nan 0.000 0.495 94 L N -0.216 121.090 121.223 0.139 0.000 2.043 94 L HA -0.247 4.093 4.340 0.000 0.000 0.212 94 L C 2.824 179.735 176.870 0.069 0.000 1.075 94 L CA 1.054 55.962 54.840 0.113 0.000 0.752 94 L CB -0.733 41.348 42.059 0.036 0.000 0.891 94 L HN 0.461 nan 8.230 nan 0.000 0.432 95 A N -0.407 122.396 122.820 -0.029 0.000 1.865 95 A HA -0.248 4.072 4.320 0.000 0.000 0.217 95 A C 2.364 179.959 177.584 0.018 0.000 1.191 95 A CA 2.572 54.575 52.037 -0.057 0.000 0.623 95 A CB -1.053 17.895 19.000 -0.087 0.000 0.826 95 A HN 0.391 nan 8.150 nan 0.000 0.444 96 T N 0.228 114.768 114.554 -0.023 0.000 2.720 96 T HA -0.190 4.160 4.350 0.000 0.000 0.268 96 T C 1.992 176.683 174.700 -0.015 0.000 1.037 96 T CA 1.744 63.818 62.100 -0.044 0.000 1.144 96 T CB -0.344 68.454 68.868 -0.117 0.000 0.864 96 T HN 0.626 nan 8.240 nan 0.000 0.444 97 Q N -0.304 119.491 119.800 -0.008 0.000 2.297 97 Q HA -0.150 4.190 4.340 0.000 0.000 0.208 97 Q C 1.891 177.941 176.000 0.083 0.000 0.981 97 Q CA 1.310 57.135 55.803 0.037 0.000 0.876 97 Q CB -0.152 28.642 28.738 0.093 0.000 0.921 97 Q HN 0.667 nan 8.270 nan 0.000 0.446 98 H N -0.158 118.941 119.070 0.049 0.000 2.553 98 H HA 0.086 4.643 4.556 0.000 0.000 0.276 98 H C 1.478 176.842 175.328 0.060 0.000 0.979 98 H CA 0.578 56.687 56.048 0.102 0.000 1.268 98 H CB 0.393 30.273 29.762 0.197 0.000 1.450 98 H HN 0.084 nan 8.280 nan 0.000 0.527 99 K N 0.465 120.943 120.400 0.130 0.000 2.209 99 K HA 0.016 4.336 4.320 0.000 0.000 0.204 99 K C 2.003 178.625 176.600 0.037 0.000 1.048 99 K CA 0.990 57.316 56.287 0.065 0.000 0.940 99 K CB 0.114 32.630 32.500 0.027 0.000 0.729 99 K HN 0.186 nan 8.250 nan 0.000 0.451 100 A N 1.268 124.101 122.820 0.022 0.000 2.209 100 A HA -0.024 4.296 4.320 0.000 0.000 0.212 100 A C 0.545 178.120 177.584 -0.015 0.000 1.158 100 A CA 0.487 52.522 52.037 -0.002 0.000 0.742 100 A CB 0.075 19.067 19.000 -0.013 0.000 0.790 100 A HN 0.013 nan 8.150 nan 0.000 0.472 101 R N 0.786 121.277 120.500 -0.015 0.000 2.288 101 R HA 0.387 4.727 4.340 0.000 0.000 0.326 101 R C -0.824 175.463 176.300 -0.022 0.000 0.959 101 R CA -0.109 55.965 56.100 -0.044 0.000 0.834 101 R CB 0.983 31.223 30.300 -0.099 0.000 1.157 101 R HN 0.179 nan 8.270 nan 0.000 0.470 102 S N 0.680 116.364 115.700 -0.027 0.000 2.516 102 S HA 0.370 4.840 4.470 0.000 0.000 0.282 102 S C 1.249 175.835 174.600 -0.023 0.000 1.286 102 S CA 0.952 59.144 58.200 -0.014 0.000 1.066 102 S CB 0.940 64.130 63.200 -0.016 0.000 0.884 102 S HN 0.876 nan 8.310 nan 0.000 0.491 103 G N 2.080 110.883 108.800 0.005 0.000 2.316 103 G HA2 -0.214 3.746 3.960 0.000 0.000 0.203 103 G HA3 -0.214 3.746 3.960 0.000 0.000 0.203 103 G C -0.002 174.928 174.900 0.051 0.000 0.999 103 G CA -0.392 44.714 45.100 0.009 0.000 0.649 103 G HN 0.681 nan 8.290 nan 0.000 0.489 104 V N 3.664 123.622 119.914 0.073 0.000 2.397 104 V HA 0.500 4.620 4.120 0.000 0.000 0.262 104 V C 1.035 177.258 176.094 0.215 0.000 1.047 104 V CA 0.797 63.204 62.300 0.179 0.000 1.003 104 V CB 0.306 32.275 31.823 0.244 0.000 1.037 104 V HN 0.752 nan 8.190 nan 0.000 0.480 105 T N 1.287 115.982 114.554 0.235 0.000 2.945 105 T HA 0.384 4.734 4.350 0.000 0.000 0.286 105 T C 0.946 175.817 174.700 0.285 0.000 1.025 105 T CA -0.798 61.425 62.100 0.204 0.000 1.039 105 T CB 1.885 70.844 68.868 0.153 0.000 1.068 105 T HN 0.506 nan 8.240 nan 0.000 0.497 106 K N 1.271 121.779 120.400 0.180 0.000 2.103 106 K HA -0.068 4.252 4.320 0.000 0.000 0.207 106 K C 2.239 178.982 176.600 0.238 0.000 1.048 106 K CA 1.760 58.139 56.287 0.153 0.000 0.930 106 K CB -1.004 31.529 32.500 0.054 0.000 0.716 106 K HN 0.824 nan 8.250 nan 0.000 0.444 107 G N -0.427 108.489 108.800 0.194 0.000 2.509 107 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 107 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 107 G C 1.370 176.405 174.900 0.224 0.000 1.124 107 G CA 0.637 45.847 45.100 0.183 0.000 0.776 107 G HN 0.476 nan 8.290 nan 0.000 0.547 108 G N 0.541 109.507 108.800 0.276 0.000 2.402 108 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 108 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 108 G C 1.496 176.543 174.900 0.244 0.000 1.162 108 G CA 0.509 45.762 45.100 0.254 0.000 0.777 108 G HN 0.315 nan 8.290 nan 0.000 0.539 109 F N 1.422 121.494 119.950 0.203 0.000 2.075 109 F HA -0.073 4.454 4.527 0.000 0.000 0.297 109 F C 3.114 179.043 175.800 0.214 0.000 1.113 109 F CA 1.450 59.583 58.000 0.222 0.000 1.218 109 F CB -0.777 38.319 39.000 0.161 0.000 0.984 109 F HN 0.196 nan 8.300 nan 0.000 0.472 110 S N -0.316 115.598 115.700 0.357 0.000 2.413 110 S HA -0.313 4.157 4.470 0.000 0.000 0.237 110 S C 2.128 176.845 174.600 0.194 0.000 1.044 110 S CA 1.426 59.771 58.200 0.242 0.000 1.024 110 S CB -0.540 62.769 63.200 0.181 0.000 0.829 110 S HN 0.362 nan 8.310 nan 0.000 0.475 111 A N 1.048 123.979 122.820 0.185 0.000 1.843 111 A HA 0.186 4.506 4.320 0.000 0.000 0.213 111 A C 2.172 179.831 177.584 0.124 0.000 1.202 111 A CA 1.054 53.175 52.037 0.140 0.000 0.607 111 A CB -0.957 18.127 19.000 0.141 0.000 0.847 111 A HN 0.596 nan 8.150 nan 0.000 0.445 112 I N -0.147 120.507 120.570 0.140 0.000 2.315 112 I HA -0.315 3.855 4.170 0.000 0.000 0.251 112 I C 2.579 178.810 176.117 0.190 0.000 1.125 112 I CA 1.240 62.616 61.300 0.126 0.000 1.392 112 I CB -0.082 37.997 38.000 0.132 0.000 1.065 112 I HN 0.368 nan 8.210 nan 0.000 0.424 113 A N -0.028 122.904 122.820 0.187 0.000 1.877 113 A HA -0.282 4.038 4.320 0.000 0.000 0.216 113 A C 2.177 179.748 177.584 -0.021 0.000 1.186 113 A CA 1.771 53.795 52.037 -0.021 0.000 0.620 113 A CB -0.680 18.402 19.000 0.136 0.000 0.822 113 A HN 0.574 nan 8.150 nan 0.000 0.443 114 Q N -0.244 119.584 119.800 0.046 0.000 2.061 114 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 114 Q C 2.519 178.515 176.000 -0.006 0.000 0.984 114 Q CA 1.798 57.621 55.803 0.033 0.000 0.846 114 Q CB -0.263 28.502 28.738 0.044 0.000 0.902 114 Q HN 0.669 nan 8.270 nan 0.000 0.421 115 S N 0.577 116.262 115.700 -0.024 0.000 2.359 115 S HA -0.188 4.282 4.470 0.000 0.000 0.222 115 S C 1.605 176.102 174.600 -0.171 0.000 1.038 115 S CA 1.381 59.512 58.200 -0.115 0.000 1.051 115 S CB -0.537 62.556 63.200 -0.178 0.000 0.944 115 S HN 0.282 nan 8.310 nan 0.000 0.433 116 F N 1.483 121.308 119.950 -0.210 0.000 2.087 116 F HA -0.177 4.350 4.527 0.000 0.000 0.299 116 F C 2.163 177.754 175.800 -0.348 0.000 1.100 116 F CA 1.198 59.046 58.000 -0.252 0.000 1.226 116 F CB -0.451 38.414 39.000 -0.225 0.000 0.983 116 F HN 0.135 nan 8.300 nan 0.000 0.479 117 L N -0.715 120.474 121.223 -0.057 0.000 2.187 117 L HA -0.242 4.098 4.340 0.000 0.000 0.213 117 L C 2.476 179.261 176.870 -0.142 0.000 1.100 117 L CA 1.298 56.088 54.840 -0.083 0.000 0.765 117 L CB -0.349 41.741 42.059 0.052 0.000 0.904 117 L HN 0.094 nan 8.230 nan 0.000 0.437 118 R N -1.477 118.937 120.500 -0.143 0.000 2.127 118 R HA -0.044 4.296 4.340 0.000 0.000 0.217 118 R C 2.052 178.221 176.300 -0.217 0.000 1.074 118 R CA 0.751 56.765 56.100 -0.144 0.000 0.991 118 R CB 0.093 30.328 30.300 -0.108 0.000 0.895 118 R HN 0.204 nan 8.270 nan 0.000 0.450 119 V N 0.650 120.395 119.914 -0.281 0.000 2.300 119 V HA -0.192 3.928 4.120 0.000 0.000 0.241 119 V C 2.357 178.214 176.094 -0.397 0.000 1.034 119 V CA 1.154 63.269 62.300 -0.309 0.000 1.021 119 V CB -0.372 31.247 31.823 -0.341 0.000 0.662 119 V HN 0.175 nan 8.190 nan 0.000 0.458 120 M N 0.608 119.875 119.600 -0.556 0.000 2.204 120 M HA -0.175 4.305 4.480 0.000 0.000 0.255 120 M C 0.293 176.082 176.300 -0.852 0.000 1.073 120 M CA 2.401 57.217 55.300 -0.807 0.000 1.084 120 M CB -2.718 29.014 32.600 -1.447 0.000 1.289 120 M HN 0.290 nan 8.290 nan 0.000 0.419 121 P HA -0.187 nan 4.420 nan 0.000 0.220 121 P C 1.251 178.398 177.300 -0.255 0.000 1.144 121 P CA 1.508 64.303 63.100 -0.509 0.000 0.800 121 P CB -0.343 31.207 31.700 -0.250 0.000 0.772 122 Q N -0.820 118.826 119.800 -0.257 0.000 2.137 122 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 122 Q C 2.261 178.174 176.000 -0.145 0.000 0.960 122 Q CA 0.884 56.588 55.803 -0.164 0.000 0.847 122 Q CB -0.331 28.314 28.738 -0.155 0.000 0.915 122 Q HN 0.158 nan 8.270 nan 0.000 0.448 123 V N -0.034 119.772 119.914 -0.180 0.000 2.922 123 V HA 0.266 4.386 4.120 0.000 0.000 0.242 123 V C 0.552 176.578 176.094 -0.114 0.000 1.094 123 V CA 0.462 62.679 62.300 -0.138 0.000 1.106 123 V CB 0.297 32.034 31.823 -0.143 0.000 0.799 123 V HN 0.239 nan 8.190 nan 0.000 0.474 124 A N 0.151 122.882 122.820 -0.149 0.000 2.425 124 A HA 0.495 4.815 4.320 0.000 0.000 0.242 124 A C 1.219 178.801 177.584 -0.002 0.000 1.077 124 A CA 0.683 52.684 52.037 -0.060 0.000 0.781 124 A CB 0.484 19.450 19.000 -0.057 0.000 1.020 124 A HN 0.478 nan 8.150 nan 0.000 0.494 125 S N -0.266 115.462 115.700 0.048 0.000 2.121 125 S HA -0.031 4.439 4.470 0.000 0.000 0.153 125 S C 0.681 175.338 174.600 0.095 0.000 1.392 125 S CA 0.343 58.575 58.200 0.053 0.000 2.333 125 S CB -0.356 62.874 63.200 0.051 0.000 0.305 125 S HN 0.796 nan 8.310 nan 0.000 0.351 126 C N 3.162 122.521 119.300 0.097 0.000 2.551 126 C HA 0.322 4.782 4.460 0.000 0.000 0.378 126 C C 0.147 175.234 174.990 0.162 0.000 1.101 126 C CA -0.670 58.412 59.018 0.106 0.000 1.360 126 C CB -2.589 25.192 27.740 0.068 0.000 1.895 126 C HN 0.464 nan 8.230 nan 0.000 0.540 127 F N 3.993 123.949 119.950 0.010 0.000 2.429 127 F HA 0.289 4.816 4.527 0.000 0.000 0.348 127 F C 0.515 176.333 175.800 0.030 0.000 1.109 127 F CA 0.012 58.018 58.000 0.011 0.000 1.232 127 F CB 0.438 39.410 39.000 -0.046 0.000 1.157 127 F HN 0.478 nan 8.300 nan 0.000 0.564 128 N N 7.858 126.133 118.700 -0.708 0.000 2.706 128 N HA 0.283 5.023 4.740 0.000 0.000 0.240 128 N C -2.016 172.974 175.510 -0.867 0.000 1.039 128 N CA -2.548 50.182 53.050 -0.532 0.000 0.888 128 N CB 1.098 39.447 38.487 -0.229 0.000 1.128 128 N HN 0.270 nan 8.380 nan 0.000 0.512 129 P HA -0.161 nan 4.420 nan 0.000 0.214 129 P C 0.506 177.764 177.300 -0.071 0.000 1.163 129 P CA 1.267 64.146 63.100 -0.368 0.000 0.889 129 P CB 0.595 32.288 31.700 -0.011 0.000 0.790 130 D N 0.287 120.653 120.400 -0.057 0.000 2.108 130 D HA -0.163 4.477 4.640 0.000 0.000 0.190 130 D C 2.281 178.591 176.300 0.017 0.000 0.995 130 D CA 1.992 55.993 54.000 0.002 0.000 0.834 130 D CB -1.130 39.663 40.800 -0.012 0.000 0.967 130 D HN 0.127 nan 8.370 nan 0.000 0.446 131 A N 1.469 124.279 122.820 -0.017 0.000 1.873 131 A HA -0.211 4.109 4.320 0.000 0.000 0.218 131 A C 2.189 179.799 177.584 0.043 0.000 1.193 131 A CA 1.887 53.923 52.037 -0.001 0.000 0.629 131 A CB -1.400 17.591 19.000 -0.015 0.000 0.826 131 A HN 0.541 nan 8.150 nan 0.000 0.447 132 W N 1.052 122.278 121.300 -0.122 0.000 2.302 132 W HA -0.228 4.432 4.660 0.000 0.000 0.320 132 W C 2.380 178.943 176.519 0.073 0.000 1.241 132 W CA 2.458 59.797 57.345 -0.011 0.000 1.264 132 W CB -0.918 28.540 29.460 -0.004 0.000 1.154 132 W HN 0.390 nan 8.180 nan 0.000 0.483 133 S N 0.564 116.443 115.700 0.299 0.000 2.359 133 S HA -0.248 4.222 4.470 0.000 0.000 0.222 133 S C 2.062 176.697 174.600 0.058 0.000 1.038 133 S CA 2.101 60.429 58.200 0.213 0.000 1.051 133 S CB -0.474 62.847 63.200 0.202 0.000 0.944 133 S HN 0.310 nan 8.310 nan 0.000 0.433 134 R N -0.307 120.209 120.500 0.025 0.000 2.133 134 R HA -0.182 4.158 4.340 0.000 0.000 0.245 134 R C 2.591 178.847 176.300 -0.073 0.000 1.137 134 R CA 2.056 58.147 56.100 -0.016 0.000 0.947 134 R CB -1.077 29.210 30.300 -0.022 0.000 0.865 134 R HN 0.485 nan 8.270 nan 0.000 0.437 135 c N -0.640 117.880 118.600 -0.133 0.000 2.450 135 c HA -0.040 4.530 4.570 0.000 0.000 0.279 135 c C 2.342 176.238 174.090 -0.324 0.000 1.335 135 c CA -0.148 56.049 56.329 -0.220 0.000 1.749 135 c CB -1.015 41.349 42.510 -0.244 0.000 1.963 135 c HN 0.435 nan 8.230 nan 0.000 0.501 136 F N 2.753 122.382 119.950 -0.534 0.000 2.102 136 F HA -0.140 4.387 4.527 0.000 0.000 0.298 136 F C 2.245 177.864 175.800 -0.303 0.000 1.105 136 F CA 1.773 59.420 58.000 -0.588 0.000 1.239 136 F CB -0.438 38.165 39.000 -0.661 0.000 0.991 136 F HN 0.223 nan 8.300 nan 0.000 0.474 137 N N 0.463 119.179 118.700 0.028 0.000 2.289 137 N HA -0.209 4.531 4.740 0.000 0.000 0.184 137 N C 1.905 177.346 175.510 -0.115 0.000 1.016 137 N CA 1.144 54.204 53.050 0.016 0.000 0.872 137 N CB -0.463 38.061 38.487 0.061 0.000 0.973 137 N HN 0.244 nan 8.380 nan 0.000 0.433 138 R N 1.794 122.196 120.500 -0.165 0.000 2.081 138 R HA 0.077 4.417 4.340 0.000 0.000 0.235 138 R C 2.041 178.199 176.300 -0.237 0.000 1.131 138 R CA 1.044 57.039 56.100 -0.175 0.000 0.960 138 R CB -0.819 29.378 30.300 -0.172 0.000 0.856 138 R HN 0.211 nan 8.270 nan 0.000 0.436 139 I N 0.070 120.431 120.570 -0.348 0.000 2.252 139 I HA -0.238 3.932 4.170 0.000 0.000 0.245 139 I C 1.947 177.837 176.117 -0.378 0.000 1.102 139 I CA 1.685 62.741 61.300 -0.407 0.000 1.385 139 I CB -0.565 37.074 38.000 -0.603 0.000 1.064 139 I HN 0.247 nan 8.210 nan 0.000 0.414 140 T N 0.338 114.663 114.554 -0.381 0.000 2.622 140 T HA -0.202 4.148 4.350 0.000 0.000 0.266 140 T C 1.926 176.460 174.700 -0.277 0.000 1.047 140 T CA 2.326 64.269 62.100 -0.262 0.000 1.159 140 T CB -0.379 68.460 68.868 -0.050 0.000 0.863 140 T HN 0.349 nan 8.240 nan 0.000 0.422 141 T N 0.963 115.399 114.554 -0.195 0.000 2.653 141 T HA -0.205 4.145 4.350 0.000 0.000 0.267 141 T C 2.004 176.586 174.700 -0.197 0.000 1.037 141 T CA 1.709 63.708 62.100 -0.169 0.000 1.159 141 T CB -0.984 67.811 68.868 -0.123 0.000 0.859 141 T HN 0.554 nan 8.240 nan 0.000 0.449 142 G N 0.637 109.315 108.800 -0.203 0.000 2.404 142 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 142 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 142 G C 1.570 176.336 174.900 -0.224 0.000 1.174 142 G CA 0.717 45.706 45.100 -0.185 0.000 0.780 142 G HN 0.436 nan 8.290 nan 0.000 0.537 143 M N 0.245 119.667 119.600 -0.298 0.000 2.202 143 M HA -0.040 4.440 4.480 0.000 0.000 0.262 143 M C 1.619 177.628 176.300 -0.485 0.000 1.063 143 M CA 1.137 56.212 55.300 -0.375 0.000 1.097 143 M CB -0.070 32.267 32.600 -0.438 0.000 1.382 143 M HN 0.203 nan 8.290 nan 0.000 0.413 144 T N 1.058 115.287 114.554 -0.542 0.000 3.400 144 T HA 0.131 4.481 4.350 0.000 0.000 0.362 144 T C 0.795 175.345 174.700 -0.250 0.000 1.823 144 T CA -0.330 61.477 62.100 -0.488 0.000 1.374 144 T CB 0.148 68.628 68.868 -0.647 0.000 1.130 144 T HN 0.177 nan 8.240 nan 0.000 0.744 145 E N 2.561 122.654 120.200 -0.177 0.000 2.024 145 E HA 0.071 4.421 4.350 0.000 0.000 0.190 145 E C -0.491 176.063 176.600 -0.077 0.000 0.974 145 E CA 0.830 57.163 56.400 -0.112 0.000 0.810 145 E CB -0.293 29.353 29.700 -0.089 0.000 0.775 145 E HN 0.568 nan 8.360 nan 0.000 0.453 146 P HA 0.155 nan 4.420 nan 0.000 0.259 146 P C 0.559 177.847 177.300 -0.019 0.000 1.233 146 P CA 0.083 63.163 63.100 -0.033 0.000 0.827 146 P CB 0.438 32.125 31.700 -0.023 0.000 1.154 147 L N 0.966 122.175 121.223 -0.025 0.000 2.573 147 L HA -0.055 4.285 4.340 0.000 0.000 0.290 147 L C -0.917 175.963 176.870 0.017 0.000 1.247 147 L CA -0.925 53.921 54.840 0.010 0.000 0.876 147 L CB -0.730 41.338 42.059 0.015 0.000 1.123 147 L HN -0.066 nan 8.230 nan 0.000 0.505 148 P HA -0.067 nan 4.420 nan 0.000 0.207 148 P C -0.432 176.892 177.300 0.041 0.000 0.993 148 P CA 1.053 64.175 63.100 0.036 0.000 0.885 148 P CB 0.241 31.968 31.700 0.044 0.000 0.600 149 A N 0.000 122.856 122.820 0.059 0.000 2.254 149 A HA 0.000 4.320 4.320 0.000 0.000 0.244 149 A CA 0.000 52.076 52.037 0.065 0.000 0.836 149 A CB 0.000 19.028 19.000 0.046 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486