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 1cbi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFAGTWKMR SSENFDELLK ALGVNAMLRK VAVAAASKPH VEIRQDGDQF DATA SEQUENCE YIKTSTTVRT TEINFKVGEG FEEETVDGRK CRSLPTWENE NKIHCTQTLL DATA SEQUENCE EGDGPKTYWT RELANDELIL TFGADDVVCT RIYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.320 177.300 0.033 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 N N -2.013 116.727 118.700 0.067 0.000 3.526 2 N HA 0.161 nan 4.740 nan 0.000 0.328 2 N C -0.212 175.390 175.510 0.154 0.000 1.601 2 N CA -0.616 52.489 53.050 0.093 0.000 0.834 2 N CB 0.555 39.144 38.487 0.170 0.000 1.983 2 N HN -0.171 8.265 8.380 0.093 0.000 0.579 3 F N -0.705 119.412 119.950 0.279 0.000 2.407 3 F HA -0.159 nan 4.527 nan 0.000 0.299 3 F C -0.179 175.858 175.800 0.395 0.000 1.097 3 F CA 1.999 60.199 58.000 0.334 0.000 1.422 3 F CB 0.266 39.529 39.000 0.438 0.000 1.067 3 F HN -0.138 8.681 8.300 0.638 -0.136 0.539 4 A N -2.925 120.149 122.820 0.423 0.000 2.511 4 A HA -0.027 nan 4.320 nan 0.000 0.242 4 A C -0.414 177.343 177.584 0.287 0.000 1.069 4 A CA 1.032 53.244 52.037 0.292 0.000 0.763 4 A CB -0.136 18.941 19.000 0.129 0.000 1.001 4 A HN -0.410 7.905 8.150 0.346 0.042 0.498 5 G N 3.019 111.962 108.800 0.239 0.000 2.369 5 G HA2 -0.119 nan 3.960 nan 0.000 0.293 5 G HA3 -0.119 nan 3.960 nan 0.000 0.293 5 G C -2.634 172.222 174.900 -0.073 0.000 1.301 5 G CA -0.154 44.937 45.100 -0.015 0.000 0.913 5 G HN -0.187 8.259 8.290 0.260 0.000 0.540 6 T N 2.229 116.597 114.554 -0.310 0.000 2.767 6 T HA 0.721 nan 4.350 nan 0.000 0.284 6 T C -0.614 173.851 174.700 -0.391 0.000 0.973 6 T CA -0.094 61.898 62.100 -0.180 0.000 0.996 6 T CB 0.702 69.537 68.868 -0.056 0.000 0.927 6 T HN 0.290 8.295 8.240 -0.392 0.000 0.456 7 W N 4.981 126.272 121.300 -0.015 0.000 2.781 7 W HA 0.675 nan 4.660 nan 0.000 0.345 7 W C -1.579 175.035 176.519 0.158 0.000 1.085 7 W CA -1.699 55.680 57.345 0.056 0.000 1.198 7 W CB 3.228 32.677 29.460 -0.019 0.000 1.423 7 W HN 1.033 9.204 8.180 0.188 0.122 0.532 8 K N -0.503 120.187 120.400 0.483 0.000 2.395 8 K HA 0.763 nan 4.320 nan 0.000 0.247 8 K C -2.281 174.532 176.600 0.355 0.000 0.973 8 K CA -1.996 54.508 56.287 0.361 0.000 0.828 8 K CB 4.577 37.197 32.500 0.201 0.000 1.272 8 K HN 0.739 9.304 8.250 0.526 0.000 0.439 9 M N 3.409 123.082 119.600 0.121 0.000 2.180 9 M HA 0.395 nan 4.480 nan 0.000 0.350 9 M C -0.619 175.599 176.300 -0.136 0.000 1.125 9 M CA -0.180 54.976 55.300 -0.240 0.000 1.031 9 M CB 2.015 34.354 32.600 -0.434 0.000 1.623 9 M HN 0.595 8.969 8.290 0.138 0.000 0.451 10 R N 3.560 123.973 120.500 -0.146 0.000 2.365 10 R HA 0.236 nan 4.340 nan 0.000 0.223 10 R C -0.202 176.042 176.300 -0.094 0.000 0.899 10 R CA -0.188 55.867 56.100 -0.076 0.000 1.059 10 R CB 0.851 31.137 30.300 -0.024 0.000 1.086 10 R HN 0.971 9.126 8.270 -0.191 0.000 0.522 11 S N -1.342 114.264 115.700 -0.156 0.000 2.542 11 S HA 0.131 nan 4.470 nan 0.000 0.276 11 S C -2.288 172.214 174.600 -0.164 0.000 1.148 11 S CA -0.331 57.796 58.200 -0.121 0.000 0.886 11 S CB 1.957 65.111 63.200 -0.077 0.000 1.109 11 S HN -0.577 7.587 8.310 -0.244 0.000 0.458 12 S N 1.888 117.525 115.700 -0.106 0.000 2.677 12 S HA 0.372 nan 4.470 nan 0.000 0.283 12 S C -1.748 172.846 174.600 -0.010 0.000 1.159 12 S CA -0.594 57.548 58.200 -0.096 0.000 1.001 12 S CB 1.007 64.134 63.200 -0.121 0.000 1.032 12 S HN 0.134 8.403 8.310 -0.068 0.000 0.487 13 E N 6.960 127.169 120.200 0.016 0.000 2.288 13 E HA 0.252 nan 4.350 nan 0.000 0.268 13 E C -0.498 176.163 176.600 0.102 0.000 0.885 13 E CA -0.907 55.524 56.400 0.051 0.000 0.767 13 E CB 3.064 32.781 29.700 0.028 0.000 1.220 13 E HN 0.447 8.806 8.360 -0.003 0.000 0.427 14 N N 2.458 121.221 118.700 0.104 0.000 2.681 14 N HA -0.323 nan 4.740 nan 0.000 0.250 14 N C -0.054 175.570 175.510 0.190 0.000 1.133 14 N CA 1.721 54.840 53.050 0.115 0.000 0.732 14 N CB -0.789 37.753 38.487 0.091 0.000 1.107 14 N HN 0.637 9.065 8.380 0.081 0.000 0.559 15 F N -1.013 118.955 119.950 0.029 0.000 2.102 15 F HA -0.384 nan 4.527 nan 0.000 0.298 15 F C 1.010 176.812 175.800 0.005 0.000 1.105 15 F CA 3.595 61.615 58.000 0.032 0.000 1.239 15 F CB -0.140 38.882 39.000 0.036 0.000 0.991 15 F HN 0.148 8.585 8.300 0.300 0.044 0.474 16 D N -1.534 118.843 120.400 -0.037 0.000 2.149 16 D HA -0.339 nan 4.640 nan 0.000 0.198 16 D C 1.743 177.969 176.300 -0.122 0.000 0.990 16 D CA 4.083 57.988 54.000 -0.158 0.000 0.839 16 D CB -0.698 40.067 40.800 -0.058 0.000 0.948 16 D HN 0.142 8.579 8.370 0.111 0.000 0.460 17 E N -2.223 117.953 120.200 -0.040 0.000 2.204 17 E HA -0.191 nan 4.350 nan 0.000 0.194 17 E C 1.919 178.497 176.600 -0.037 0.000 0.989 17 E CA 2.362 58.746 56.400 -0.026 0.000 0.824 17 E CB -0.587 29.120 29.700 0.011 0.000 0.756 17 E HN 0.482 8.832 8.360 0.005 0.013 0.477 18 L N 0.445 121.646 121.223 -0.037 0.000 1.988 18 L HA -0.253 nan 4.340 nan 0.000 0.207 18 L C 1.217 178.012 176.870 -0.125 0.000 1.071 18 L CA 3.163 57.981 54.840 -0.037 0.000 0.744 18 L CB -0.117 41.972 42.059 0.050 0.000 0.893 18 L HN -0.509 7.568 8.230 -0.014 0.145 0.433 19 L N -2.656 118.418 121.223 -0.249 0.000 2.081 19 L HA -0.569 nan 4.340 nan 0.000 0.212 19 L C 2.096 178.871 176.870 -0.158 0.000 1.080 19 L CA 3.360 58.045 54.840 -0.258 0.000 0.754 19 L CB -0.802 41.032 42.059 -0.375 0.000 0.893 19 L HN -0.230 7.793 8.230 -0.345 0.000 0.433 20 K N -1.092 119.231 120.400 -0.128 0.000 2.097 20 K HA -0.339 nan 4.320 nan 0.000 0.206 20 K C 2.428 178.990 176.600 -0.063 0.000 1.049 20 K CA 3.331 59.568 56.287 -0.084 0.000 0.933 20 K CB -0.271 32.191 32.500 -0.064 0.000 0.717 20 K HN -0.061 8.093 8.250 -0.142 0.011 0.442 21 A N 0.291 123.077 122.820 -0.056 0.000 1.972 21 A HA -0.164 nan 4.320 nan 0.000 0.219 21 A C 1.548 179.106 177.584 -0.044 0.000 1.169 21 A CA 2.635 54.650 52.037 -0.036 0.000 0.635 21 A CB -0.604 18.383 19.000 -0.021 0.000 0.810 21 A HN -0.322 7.690 8.150 -0.063 0.101 0.446 22 L N -5.250 115.934 121.223 -0.066 0.000 2.599 22 L HA 0.048 nan 4.340 nan 0.000 0.230 22 L C 0.685 177.517 176.870 -0.064 0.000 1.141 22 L CA -1.056 53.743 54.840 -0.069 0.000 0.877 22 L CB -1.262 40.739 42.059 -0.096 0.000 1.009 22 L HN -0.526 7.520 8.230 -0.083 0.134 0.447 23 G N -2.319 106.445 108.800 -0.060 0.000 2.176 23 G HA2 -0.405 nan 3.960 nan 0.000 0.253 23 G HA3 -0.405 nan 3.960 nan 0.000 0.253 23 G C -0.311 174.554 174.900 -0.059 0.000 0.979 23 G CA 0.149 45.218 45.100 -0.052 0.000 0.641 23 G HN -0.404 7.650 8.290 -0.060 0.200 0.530 24 V N 3.008 122.876 119.914 -0.077 0.000 2.521 24 V HA -0.096 nan 4.120 nan 0.000 0.286 24 V C -0.166 175.886 176.094 -0.070 0.000 1.034 24 V CA 0.448 62.699 62.300 -0.081 0.000 1.045 24 V CB -0.496 31.259 31.823 -0.114 0.000 0.974 24 V HN -0.309 7.780 8.190 -0.090 0.047 0.480 25 N N 6.600 125.266 118.700 -0.056 0.000 2.444 25 N HA -0.103 nan 4.740 nan 0.000 0.255 25 N C 0.914 176.394 175.510 -0.050 0.000 1.255 25 N CA -0.001 53.021 53.050 -0.046 0.000 0.933 25 N CB 1.011 39.476 38.487 -0.036 0.000 1.143 25 N HN -0.162 8.187 8.380 -0.052 0.000 0.453 26 A N 1.656 124.450 122.820 -0.042 0.000 1.896 26 A HA -0.396 nan 4.320 nan 0.000 0.220 26 A C 2.202 179.762 177.584 -0.040 0.000 1.206 26 A CA 3.378 55.390 52.037 -0.041 0.000 0.647 26 A CB -0.459 18.523 19.000 -0.030 0.000 0.828 26 A HN 0.583 8.711 8.150 -0.037 0.000 0.455 27 M N -1.092 118.489 119.600 -0.033 0.000 2.065 27 M HA -0.381 nan 4.480 nan 0.000 0.259 27 M C 2.140 178.419 176.300 -0.034 0.000 1.071 27 M CA 3.508 58.791 55.300 -0.028 0.000 1.109 27 M CB -0.136 32.450 32.600 -0.022 0.000 1.313 27 M HN -0.558 7.777 8.290 -0.030 -0.063 0.408 28 L N -2.132 119.067 121.223 -0.040 0.000 2.012 28 L HA -0.502 nan 4.340 nan 0.000 0.210 28 L C 1.940 178.771 176.870 -0.064 0.000 1.073 28 L CA 2.964 57.776 54.840 -0.046 0.000 0.748 28 L CB -0.621 41.409 42.059 -0.048 0.000 0.891 28 L HN -0.261 8.255 8.230 -0.039 -0.310 0.431 29 R N -0.952 119.498 120.500 -0.083 0.000 2.096 29 R HA -0.506 nan 4.340 nan 0.000 0.240 29 R C 2.028 178.267 176.300 -0.103 0.000 1.139 29 R CA 4.038 60.064 56.100 -0.122 0.000 0.952 29 R CB -0.271 29.957 30.300 -0.119 0.000 0.854 29 R HN 0.179 8.405 8.270 -0.073 0.000 0.436 30 K N -0.978 119.385 120.400 -0.062 0.000 2.020 30 K HA -0.332 nan 4.320 nan 0.000 0.212 30 K C 2.472 179.059 176.600 -0.021 0.000 1.050 30 K CA 3.521 59.787 56.287 -0.036 0.000 0.929 30 K CB -0.385 32.102 32.500 -0.023 0.000 0.714 30 K HN -0.335 7.804 8.250 -0.056 0.077 0.443 31 V N -0.737 119.165 119.914 -0.020 0.000 2.343 31 V HA -0.360 nan 4.120 nan 0.000 0.247 31 V C 1.732 177.828 176.094 0.003 0.000 1.051 31 V CA 4.012 66.309 62.300 -0.005 0.000 1.036 31 V CB -0.690 31.128 31.823 -0.008 0.000 0.654 31 V HN -0.553 7.620 8.190 -0.028 0.000 0.451 32 A N -0.829 121.977 122.820 -0.023 0.000 1.877 32 A HA -0.323 nan 4.320 nan 0.000 0.216 32 A C 1.990 179.605 177.584 0.052 0.000 1.186 32 A CA 3.669 55.697 52.037 -0.015 0.000 0.620 32 A CB -0.826 18.119 19.000 -0.092 0.000 0.822 32 A HN 0.295 8.417 8.150 -0.046 0.000 0.443 33 V N -1.322 118.598 119.914 0.010 0.000 2.295 33 V HA -0.457 nan 4.120 nan 0.000 0.246 33 V C 2.646 178.849 176.094 0.181 0.000 1.049 33 V CA 3.887 66.283 62.300 0.160 0.000 1.024 33 V CB -1.136 30.732 31.823 0.075 0.000 0.648 33 V HN 0.059 8.212 8.190 -0.060 0.000 0.447 34 A N -1.272 121.604 122.820 0.092 0.000 1.892 34 A HA -0.350 nan 4.320 nan 0.000 0.218 34 A C 2.098 179.728 177.584 0.077 0.000 1.188 34 A CA 3.078 55.158 52.037 0.073 0.000 0.631 34 A CB -0.801 18.225 19.000 0.043 0.000 0.822 34 A HN -0.220 7.964 8.150 0.057 0.000 0.447 35 A N -1.926 120.941 122.820 0.077 0.000 1.933 35 A HA -0.261 nan 4.320 nan 0.000 0.218 35 A C 1.308 178.945 177.584 0.089 0.000 1.175 35 A CA 2.682 54.762 52.037 0.072 0.000 0.628 35 A CB -0.273 18.764 19.000 0.061 0.000 0.814 35 A HN 0.043 8.236 8.150 0.071 0.000 0.444 36 A N -4.415 118.485 122.820 0.134 0.000 2.411 36 A HA 0.138 nan 4.320 nan 0.000 0.251 36 A C 0.741 178.360 177.584 0.059 0.000 1.317 36 A CA -0.008 52.097 52.037 0.112 0.000 0.904 36 A CB -1.234 17.863 19.000 0.163 0.000 0.993 36 A HN -0.359 7.899 8.150 0.180 0.000 0.504 37 S N -1.681 114.059 115.700 0.067 0.000 2.496 37 S HA -0.142 nan 4.470 nan 0.000 0.224 37 S C 0.677 175.290 174.600 0.021 0.000 0.996 37 S CA 1.938 60.159 58.200 0.035 0.000 0.927 37 S CB 0.233 63.462 63.200 0.049 0.000 0.774 37 S HN -0.324 7.953 8.310 0.079 0.081 0.524 38 K N 0.607 121.033 120.400 0.042 0.000 3.163 38 K HA 0.515 nan 4.320 nan 0.000 0.186 38 K C -2.384 174.270 176.600 0.091 0.000 1.111 38 K CA -2.743 53.576 56.287 0.053 0.000 0.918 38 K CB -0.068 32.459 32.500 0.046 0.000 1.059 38 K HN -0.040 8.241 8.250 0.052 0.000 0.558 39 P HA 0.009 nan 4.420 nan 0.000 0.274 39 P C -1.878 175.573 177.300 0.252 0.000 1.237 39 P CA -0.368 62.835 63.100 0.172 0.000 0.793 39 P CB 1.082 32.903 31.700 0.202 0.000 0.977 40 H N -0.733 118.403 119.070 0.110 0.000 2.906 40 H HA 0.332 nan 4.556 nan 0.000 0.324 40 H C -1.827 173.545 175.328 0.073 0.000 0.973 40 H CA -1.059 55.051 56.048 0.104 0.000 1.321 40 H CB 2.194 31.998 29.762 0.070 0.000 1.535 40 H HN -0.265 8.139 8.280 0.207 0.000 0.518 41 V N 7.259 127.061 119.914 -0.187 0.000 2.532 41 V HA 0.535 nan 4.120 nan 0.000 0.295 41 V C -1.804 174.142 176.094 -0.246 0.000 1.041 41 V CA -0.884 61.270 62.300 -0.243 0.000 0.926 41 V CB 2.182 33.837 31.823 -0.279 0.000 0.992 41 V HN 0.644 8.847 8.190 0.021 0.000 0.457 42 E N 6.350 126.426 120.200 -0.206 0.000 2.265 42 E HA 0.730 nan 4.350 nan 0.000 0.262 42 E C -2.054 174.533 176.600 -0.022 0.000 0.889 42 E CA -1.092 55.258 56.400 -0.083 0.000 0.789 42 E CB 3.439 33.077 29.700 -0.103 0.000 1.221 42 E HN 0.447 8.665 8.360 -0.236 0.000 0.414 43 I N 6.358 127.005 120.570 0.128 0.000 2.474 43 I HA 0.689 nan 4.170 nan 0.000 0.294 43 I C -1.991 174.229 176.117 0.173 0.000 1.005 43 I CA -1.420 59.963 61.300 0.137 0.000 1.113 43 I CB 2.992 41.135 38.000 0.238 0.000 1.289 43 I HN 0.806 9.144 8.210 0.214 0.000 0.436 44 R N 6.525 127.124 120.500 0.165 0.000 2.439 44 R HA 0.472 nan 4.340 nan 0.000 0.310 44 R C -2.747 173.514 176.300 -0.066 0.000 0.955 44 R CA -1.771 54.391 56.100 0.102 0.000 0.853 44 R CB 3.016 33.418 30.300 0.170 0.000 1.171 44 R HN 0.689 8.951 8.270 0.165 0.108 0.449 45 Q N 3.536 123.241 119.800 -0.159 0.000 2.365 45 Q HA 0.323 nan 4.340 nan 0.000 0.269 45 Q C -1.356 174.480 176.000 -0.273 0.000 1.061 45 Q CA -0.984 54.557 55.803 -0.436 0.000 0.816 45 Q CB 2.779 31.221 28.738 -0.494 0.000 1.325 45 Q HN 0.342 8.570 8.270 -0.071 0.000 0.446 46 D N 6.436 126.650 120.400 -0.310 0.000 2.381 46 D HA 0.264 nan 4.640 nan 0.000 0.245 46 D C -0.240 175.986 176.300 -0.123 0.000 1.297 46 D CA -0.216 53.688 54.000 -0.160 0.000 0.931 46 D CB 1.288 42.016 40.800 -0.121 0.000 1.334 46 D HN 0.616 8.705 8.370 -0.469 0.000 0.535 47 G N 5.962 114.716 108.800 -0.075 0.000 2.601 47 G HA2 -0.425 nan 3.960 nan 0.000 0.306 47 G HA3 -0.425 nan 3.960 nan 0.000 0.306 47 G C -0.273 174.689 174.900 0.103 0.000 1.172 47 G CA 1.401 46.513 45.100 0.020 0.000 0.966 47 G HN 0.238 8.480 8.290 -0.080 0.000 0.542 48 D N 4.769 125.269 120.400 0.166 0.000 2.367 48 D HA 0.136 nan 4.640 nan 0.000 0.207 48 D C -0.025 176.380 176.300 0.174 0.000 1.034 48 D CA 0.625 54.824 54.000 0.331 0.000 0.861 48 D CB 0.711 41.718 40.800 0.346 0.000 0.943 48 D HN -0.043 8.393 8.370 0.110 0.000 0.515 49 Q N -0.180 119.602 119.800 -0.030 0.000 2.304 49 Q HA 0.341 nan 4.340 nan 0.000 0.260 49 Q C -1.161 174.630 176.000 -0.348 0.000 0.965 49 Q CA 1.003 56.728 55.803 -0.129 0.000 0.898 49 Q CB 1.164 29.838 28.738 -0.107 0.000 1.196 49 Q HN -0.451 7.752 8.270 -0.044 0.041 0.402 50 F N 3.901 123.497 119.950 -0.590 0.000 2.561 50 F HA 0.689 nan 4.527 nan 0.000 0.321 50 F C -1.726 173.802 175.800 -0.453 0.000 1.065 50 F CA -1.317 56.289 58.000 -0.658 0.000 0.934 50 F CB 4.381 42.577 39.000 -1.341 0.000 1.215 50 F HN 0.752 8.796 8.300 -0.427 0.000 0.471 51 Y N 2.244 122.439 120.300 -0.174 0.000 2.354 51 Y HA 0.536 nan 4.550 nan 0.000 0.330 51 Y C -2.625 173.257 175.900 -0.030 0.000 1.011 51 Y CA -1.451 56.586 58.100 -0.105 0.000 1.099 51 Y CB 3.135 41.542 38.460 -0.088 0.000 1.179 51 Y HN 0.649 8.947 8.280 0.029 0.000 0.442 52 I N 8.714 128.975 120.570 -0.515 0.000 2.448 52 I HA 0.367 nan 4.170 nan 0.000 0.281 52 I C -2.515 173.236 176.117 -0.610 0.000 1.027 52 I CA -0.846 60.189 61.300 -0.441 0.000 1.111 52 I CB 2.265 40.137 38.000 -0.214 0.000 1.236 52 I HN 0.920 8.865 8.210 -0.442 0.000 0.452 53 K N 7.940 127.954 120.400 -0.643 0.000 2.213 53 K HA 0.544 nan 4.320 nan 0.000 0.270 53 K C -1.585 174.864 176.600 -0.252 0.000 1.002 53 K CA -1.435 54.595 56.287 -0.428 0.000 0.868 53 K CB 2.629 34.944 32.500 -0.308 0.000 1.093 53 K HN 0.831 8.742 8.250 -0.565 0.000 0.454 54 T N 8.948 123.403 114.554 -0.164 0.000 2.833 54 T HA 0.592 nan 4.350 nan 0.000 0.297 54 T C -1.427 173.257 174.700 -0.027 0.000 1.015 54 T CA -1.018 61.015 62.100 -0.111 0.000 0.963 54 T CB 0.719 69.522 68.868 -0.108 0.000 0.955 54 T HN 0.816 8.971 8.240 -0.141 0.000 0.449 55 S N 6.493 122.209 115.700 0.027 0.000 2.433 55 S HA 0.610 nan 4.470 nan 0.000 0.310 55 S C -1.414 173.253 174.600 0.112 0.000 1.097 55 S CA -1.958 56.296 58.200 0.091 0.000 1.103 55 S CB 1.019 64.318 63.200 0.164 0.000 0.992 55 S HN 0.484 8.797 8.310 0.005 0.000 0.469 56 T N 4.715 119.316 114.554 0.079 0.000 2.907 56 T HA 0.400 nan 4.350 nan 0.000 0.292 56 T C 0.606 175.342 174.700 0.059 0.000 1.043 56 T CA -1.200 60.945 62.100 0.075 0.000 1.003 56 T CB 2.593 71.501 68.868 0.067 0.000 1.084 56 T HN -0.315 7.963 8.240 0.063 0.000 0.483 57 T N 5.994 120.579 114.554 0.052 0.000 2.594 57 T HA -0.245 nan 4.350 nan 0.000 0.266 57 T C 1.914 176.635 174.700 0.036 0.000 1.070 57 T CA 3.230 65.353 62.100 0.040 0.000 1.166 57 T CB -0.078 68.810 68.868 0.033 0.000 0.862 57 T HN 0.560 8.832 8.240 0.054 0.000 0.436 58 V N -2.141 117.795 119.914 0.036 0.000 2.788 58 V HA 0.074 nan 4.120 nan 0.000 0.251 58 V C 0.010 176.123 176.094 0.031 0.000 1.068 58 V CA 0.615 62.933 62.300 0.030 0.000 1.090 58 V CB 0.059 31.899 31.823 0.028 0.000 0.710 58 V HN -0.017 8.196 8.190 0.039 0.000 0.467 59 R N -0.907 119.614 120.500 0.035 0.000 2.538 59 R HA 0.194 nan 4.340 nan 0.000 0.292 59 R C -1.657 174.663 176.300 0.034 0.000 1.008 59 R CA -0.412 55.707 56.100 0.032 0.000 0.896 59 R CB 3.009 33.326 30.300 0.029 0.000 1.187 59 R HN -0.779 7.515 8.270 0.040 0.000 0.440 60 T N 6.556 121.130 114.554 0.032 0.000 2.829 60 T HA 0.505 nan 4.350 nan 0.000 0.280 60 T C -0.917 173.795 174.700 0.020 0.000 0.999 60 T CA -0.608 61.510 62.100 0.030 0.000 0.983 60 T CB 1.928 70.822 68.868 0.043 0.000 0.968 60 T HN 0.301 8.561 8.240 0.032 0.000 0.446 61 T N 2.621 117.174 114.554 -0.001 0.000 2.876 61 T HA 0.463 nan 4.350 nan 0.000 0.289 61 T C -1.499 173.176 174.700 -0.042 0.000 1.014 61 T CA -1.495 60.602 62.100 -0.005 0.000 0.986 61 T CB 2.847 71.709 68.868 -0.011 0.000 1.021 61 T HN 0.473 8.703 8.240 -0.017 0.000 0.458 62 E N 2.755 122.949 120.200 -0.010 0.000 2.331 62 E HA 0.433 nan 4.350 nan 0.000 0.243 62 E C -1.227 175.382 176.600 0.015 0.000 0.925 62 E CA -1.103 55.267 56.400 -0.049 0.000 0.760 62 E CB 1.015 30.806 29.700 0.151 0.000 1.254 62 E HN 0.271 8.651 8.360 0.034 0.000 0.419 63 I N 5.081 125.616 120.570 -0.057 0.000 2.353 63 I HA 0.114 nan 4.170 nan 0.000 0.293 63 I C -1.431 174.722 176.117 0.058 0.000 0.992 63 I CA -2.211 59.121 61.300 0.054 0.000 1.268 63 I CB 0.787 38.840 38.000 0.089 0.000 1.387 63 I HN 0.530 8.633 8.210 -0.178 0.000 0.478 64 N N 6.224 124.969 118.700 0.075 0.000 2.321 64 N HA 0.772 nan 4.740 nan 0.000 0.299 64 N C -1.718 173.723 175.510 -0.115 0.000 1.048 64 N CA -0.739 52.323 53.050 0.020 0.000 0.836 64 N CB 3.683 42.216 38.487 0.076 0.000 1.269 64 N HN 0.263 8.696 8.380 0.089 0.000 0.486 65 F N -2.824 116.942 119.950 -0.307 0.000 2.719 65 F HA 0.425 nan 4.527 nan 0.000 0.309 65 F C -2.912 172.807 175.800 -0.135 0.000 1.138 65 F CA -1.254 56.470 58.000 -0.460 0.000 0.943 65 F CB 2.417 40.697 39.000 -1.199 0.000 1.304 65 F HN 0.175 8.221 8.300 -0.423 0.000 0.445 66 K N 1.214 121.695 120.400 0.135 0.000 2.502 66 K HA 0.450 nan 4.320 nan 0.000 0.254 66 K C -0.942 175.780 176.600 0.203 0.000 0.947 66 K CA -1.680 54.677 56.287 0.118 0.000 0.834 66 K CB 2.752 35.306 32.500 0.090 0.000 1.112 66 K HN 0.424 8.799 8.250 0.208 0.000 0.427 67 V N 6.782 126.803 119.914 0.177 0.000 2.475 67 V HA -0.156 nan 4.120 nan 0.000 0.292 67 V C 0.178 176.301 176.094 0.049 0.000 1.003 67 V CA 1.931 64.219 62.300 -0.020 0.000 1.120 67 V CB -1.450 30.081 31.823 -0.487 0.000 0.937 67 V HN 0.352 8.662 8.190 0.199 0.000 0.476 68 G N 7.619 116.438 108.800 0.031 0.000 2.480 68 G HA2 -0.169 nan 3.960 nan 0.000 0.193 68 G HA3 -0.169 nan 3.960 nan 0.000 0.193 68 G C -1.822 173.122 174.900 0.073 0.000 1.004 68 G CA -0.123 45.021 45.100 0.074 0.000 0.696 68 G HN 0.575 8.862 8.290 -0.004 0.000 0.478 69 E N 0.340 120.598 120.200 0.096 0.000 2.314 69 E HA 0.357 nan 4.350 nan 0.000 0.272 69 E C -0.753 175.943 176.600 0.160 0.000 0.884 69 E CA -1.906 54.556 56.400 0.104 0.000 0.753 69 E CB 2.676 32.438 29.700 0.103 0.000 1.213 69 E HN -0.222 8.153 8.360 0.117 0.055 0.432 70 G N 1.013 109.888 108.800 0.125 0.000 2.716 70 G HA2 0.201 nan 3.960 nan 0.000 0.251 70 G HA3 0.201 nan 3.960 nan 0.000 0.251 70 G C -0.886 174.195 174.900 0.302 0.000 1.224 70 G CA -0.053 45.130 45.100 0.139 0.000 0.891 70 G HN 0.244 8.583 8.290 0.081 0.000 0.561 71 F N -3.366 116.592 119.950 0.013 0.000 3.250 71 F HA 0.456 nan 4.527 nan 0.000 0.326 71 F C -2.918 172.897 175.800 0.025 0.000 1.154 71 F CA -1.436 56.590 58.000 0.044 0.000 0.870 71 F CB 0.929 39.989 39.000 0.101 0.000 1.476 71 F HN 0.174 8.399 8.300 -0.126 0.000 0.491 72 E N -0.899 119.353 120.200 0.087 0.000 2.317 72 E HA 0.783 nan 4.350 nan 0.000 0.270 72 E C -1.339 175.285 176.600 0.039 0.000 0.885 72 E CA -0.874 55.474 56.400 -0.087 0.000 0.760 72 E CB 3.616 33.322 29.700 0.009 0.000 1.227 72 E HN 0.222 8.849 8.360 0.445 0.000 0.434 73 E N 0.109 120.272 120.200 -0.063 0.000 2.221 73 E HA 0.300 nan 4.350 nan 0.000 0.242 73 E C -2.577 174.021 176.600 -0.003 0.000 1.218 73 E CA -0.772 55.659 56.400 0.051 0.000 0.912 73 E CB 2.412 32.206 29.700 0.157 0.000 1.771 73 E HN 0.423 8.698 8.360 -0.142 0.000 0.490 74 E N -2.149 118.061 120.200 0.017 0.000 2.288 74 E HA 0.470 nan 4.350 nan 0.000 0.268 74 E C -0.011 176.580 176.600 -0.014 0.000 0.885 74 E CA -1.677 54.718 56.400 -0.009 0.000 0.767 74 E CB 3.203 32.899 29.700 -0.006 0.000 1.220 74 E HN 0.103 8.491 8.360 0.046 0.000 0.427 75 T N -2.371 112.161 114.554 -0.036 0.000 2.701 75 T HA 0.185 nan 4.350 nan 0.000 0.303 75 T C 1.810 176.445 174.700 -0.109 0.000 1.030 75 T CA -0.482 61.584 62.100 -0.057 0.000 1.010 75 T CB 0.889 69.719 68.868 -0.063 0.000 1.007 75 T HN 0.182 8.399 8.240 -0.039 0.000 0.532 76 V N -5.663 114.125 119.914 -0.211 0.000 3.078 76 V HA 0.022 nan 4.120 nan 0.000 0.265 76 V C 0.125 176.124 176.094 -0.158 0.000 1.122 76 V CA 1.516 63.653 62.300 -0.272 0.000 1.141 76 V CB -0.746 30.751 31.823 -0.544 0.000 0.735 76 V HN 0.656 8.709 8.190 -0.229 0.000 0.498 77 D N -1.322 119.000 120.400 -0.129 0.000 2.424 77 D HA 0.052 nan 4.640 nan 0.000 0.220 77 D C 0.990 177.249 176.300 -0.069 0.000 1.150 77 D CA -1.081 52.857 54.000 -0.102 0.000 0.831 77 D CB 0.078 40.814 40.800 -0.108 0.000 0.981 77 D HN -0.705 7.534 8.370 -0.126 0.056 0.500 78 G N 0.762 109.527 108.800 -0.059 0.000 2.136 78 G HA2 -0.497 nan 3.960 nan 0.000 0.242 78 G HA3 -0.497 nan 3.960 nan 0.000 0.242 78 G C -0.860 174.020 174.900 -0.034 0.000 0.989 78 G CA 0.189 45.266 45.100 -0.039 0.000 0.682 78 G HN -0.279 7.809 8.290 -0.068 0.161 0.522 79 R N 0.002 120.479 120.500 -0.040 0.000 2.404 79 R HA 0.115 nan 4.340 nan 0.000 0.291 79 R C -0.281 176.000 176.300 -0.032 0.000 1.025 79 R CA -1.219 54.860 56.100 -0.034 0.000 0.991 79 R CB 1.226 31.503 30.300 -0.038 0.000 1.053 79 R HN -0.349 7.892 8.270 -0.049 0.000 0.479 80 K N 1.782 122.165 120.400 -0.027 0.000 2.350 80 K HA 0.358 nan 4.320 nan 0.000 0.279 80 K C -0.587 175.988 176.600 -0.042 0.000 1.027 80 K CA 1.177 57.447 56.287 -0.028 0.000 0.969 80 K CB 0.466 32.954 32.500 -0.020 0.000 0.954 80 K HN 0.246 8.481 8.250 -0.025 0.000 0.474 81 C N 0.550 119.814 119.300 -0.059 0.000 3.285 81 C HA 0.746 nan 4.460 nan 0.000 0.325 81 C C -2.257 172.651 174.990 -0.137 0.000 1.304 81 C CA -2.542 56.424 59.018 -0.087 0.000 1.319 81 C CB 3.805 31.493 27.740 -0.088 0.000 1.640 81 C HN 0.523 8.719 8.230 -0.057 0.000 0.477 82 R N -0.018 120.390 120.500 -0.154 0.000 2.346 82 R HA 0.589 nan 4.340 nan 0.000 0.311 82 R C -1.204 174.911 176.300 -0.308 0.000 0.983 82 R CA -1.140 54.834 56.100 -0.211 0.000 0.880 82 R CB 1.864 32.084 30.300 -0.134 0.000 1.100 82 R HN 0.747 8.839 8.270 -0.123 0.104 0.453 83 S N 4.885 120.258 115.700 -0.544 0.000 2.537 83 S HA 0.743 nan 4.470 nan 0.000 0.301 83 S C -2.029 172.293 174.600 -0.463 0.000 1.092 83 S CA -1.053 56.770 58.200 -0.629 0.000 1.048 83 S CB 2.417 64.995 63.200 -1.037 0.000 1.053 83 S HN 0.719 8.622 8.310 -0.679 0.000 0.501 84 L N 3.155 124.183 121.223 -0.325 0.000 2.366 84 L HA 0.588 nan 4.340 nan 0.000 0.266 84 L C -2.546 174.180 176.870 -0.240 0.000 1.010 84 L CA -3.684 51.044 54.840 -0.186 0.000 0.879 84 L CB 3.043 45.017 42.059 -0.140 0.000 1.228 84 L HN 0.539 8.549 8.230 -0.367 0.000 0.439 85 P HA 0.556 nan 4.420 nan 0.000 0.287 85 P C -1.732 175.404 177.300 -0.273 0.000 1.281 85 P CA -0.818 62.075 63.100 -0.345 0.000 0.781 85 P CB 0.628 32.150 31.700 -0.295 0.000 0.903 86 T N -1.229 113.133 114.554 -0.321 0.000 2.894 86 T HA 0.352 nan 4.350 nan 0.000 0.309 86 T C -1.943 172.615 174.700 -0.237 0.000 1.208 86 T CA -1.194 60.762 62.100 -0.240 0.000 1.016 86 T CB 2.901 71.719 68.868 -0.084 0.000 1.192 86 T HN 0.697 8.723 8.240 -0.356 0.000 0.491 87 W N 1.873 123.197 121.300 0.041 0.000 2.419 87 W HA 0.058 nan 4.660 nan 0.000 0.312 87 W C 0.174 176.718 176.519 0.041 0.000 1.323 87 W CA 0.110 57.491 57.345 0.060 0.000 1.293 87 W CB 0.426 29.933 29.460 0.078 0.000 1.324 87 W HN 0.485 8.690 8.180 0.043 0.000 0.512 88 E N 7.159 127.526 120.200 0.277 0.000 2.250 88 E HA -0.201 nan 4.350 nan 0.000 0.192 88 E C -0.252 176.448 176.600 0.168 0.000 0.986 88 E CA 1.002 57.494 56.400 0.153 0.000 0.849 88 E CB 0.842 30.616 29.700 0.124 0.000 0.797 88 E HN 0.129 8.682 8.360 0.320 0.000 0.482 89 N N -4.610 114.239 118.700 0.248 0.000 3.185 89 N HA -0.023 nan 4.740 nan 0.000 0.238 89 N C -0.368 175.265 175.510 0.205 0.000 1.451 89 N CA -0.389 52.766 53.050 0.175 0.000 0.888 89 N CB 0.749 39.311 38.487 0.124 0.000 1.413 89 N HN -0.747 7.830 8.380 0.363 0.021 0.511 90 E N -0.545 119.691 120.200 0.059 0.000 2.208 90 E HA -0.356 nan 4.350 nan 0.000 0.202 90 E C -0.020 176.598 176.600 0.030 0.000 1.014 90 E CA 2.896 59.255 56.400 -0.068 0.000 0.819 90 E CB -0.173 29.482 29.700 -0.075 0.000 0.735 90 E HN 0.400 8.783 8.360 0.039 0.000 0.469 91 N N -3.106 115.720 118.700 0.210 0.000 2.433 91 N HA 0.275 nan 4.740 nan 0.000 0.270 91 N C -2.618 173.211 175.510 0.531 0.000 1.354 91 N CA -0.193 53.062 53.050 0.342 0.000 0.889 91 N CB 1.538 40.087 38.487 0.104 0.000 1.285 91 N HN -0.179 8.646 8.380 0.182 -0.335 0.503 92 K N -0.279 120.489 120.400 0.612 0.000 2.513 92 K HA 0.623 nan 4.320 nan 0.000 0.251 92 K C -2.470 174.376 176.600 0.410 0.000 0.939 92 K CA -0.877 55.705 56.287 0.492 0.000 0.793 92 K CB 3.813 36.495 32.500 0.303 0.000 1.241 92 K HN -0.255 8.389 8.250 0.658 0.000 0.431 93 I N 6.070 126.746 120.570 0.177 0.000 2.362 93 I HA 0.521 nan 4.170 nan 0.000 0.289 93 I C -1.795 174.260 176.117 -0.103 0.000 0.994 93 I CA -1.157 60.057 61.300 -0.144 0.000 1.158 93 I CB 1.864 39.619 38.000 -0.408 0.000 1.315 93 I HN 0.903 9.134 8.210 0.232 0.118 0.451 94 H N 9.305 128.223 119.070 -0.253 0.000 2.479 94 H HA 0.644 nan 4.556 nan 0.000 0.335 94 H C -2.546 172.438 175.328 -0.573 0.000 1.142 94 H CA -0.857 55.022 56.048 -0.282 0.000 1.234 94 H CB 3.162 32.813 29.762 -0.184 0.000 1.503 94 H HN 0.936 9.159 8.280 -0.096 0.000 0.510 95 C N 7.164 125.793 119.300 -1.118 0.000 2.505 95 C HA 0.463 nan 4.460 nan 0.000 0.342 95 C C -1.740 172.780 174.990 -0.783 0.000 1.121 95 C CA -0.885 57.447 59.018 -1.143 0.000 1.306 95 C CB 1.348 27.684 27.740 -2.339 0.000 1.897 95 C HN 0.739 8.172 8.230 -1.329 0.000 0.446 96 T N 10.758 125.070 114.554 -0.404 0.000 2.869 96 T HA 0.230 nan 4.350 nan 0.000 0.295 96 T C -1.374 173.186 174.700 -0.234 0.000 0.987 96 T CA 0.547 62.524 62.100 -0.205 0.000 1.109 96 T CB 0.605 69.409 68.868 -0.108 0.000 0.932 96 T HN 0.374 8.412 8.240 -0.335 0.000 0.518 97 Q N 4.666 124.385 119.800 -0.135 0.000 2.340 97 Q HA 0.661 nan 4.340 nan 0.000 0.268 97 Q C -0.825 175.123 176.000 -0.086 0.000 1.031 97 Q CA -1.076 54.647 55.803 -0.134 0.000 0.804 97 Q CB 3.375 32.061 28.738 -0.086 0.000 1.286 97 Q HN -0.107 8.131 8.270 -0.053 0.000 0.448 98 T N 5.839 120.332 114.554 -0.101 0.000 2.807 98 T HA 0.426 nan 4.350 nan 0.000 0.279 98 T C -1.227 173.433 174.700 -0.066 0.000 0.993 98 T CA -0.759 61.298 62.100 -0.071 0.000 0.970 98 T CB 1.557 70.382 68.868 -0.073 0.000 0.950 98 T HN 0.833 8.880 8.240 -0.136 0.111 0.441 99 L N 5.572 126.767 121.223 -0.047 0.000 2.360 99 L HA 0.111 nan 4.340 nan 0.000 0.276 99 L C -0.095 176.752 176.870 -0.039 0.000 1.121 99 L CA 0.716 55.531 54.840 -0.042 0.000 0.845 99 L CB 0.126 42.166 42.059 -0.032 0.000 1.143 99 L HN 0.555 8.762 8.230 -0.039 0.000 0.452 100 L N 4.352 125.552 121.223 -0.039 0.000 2.179 100 L HA -0.147 nan 4.340 nan 0.000 0.208 100 L C 0.160 177.015 176.870 -0.024 0.000 1.096 100 L CA 1.789 56.609 54.840 -0.032 0.000 0.779 100 L CB 0.677 42.717 42.059 -0.031 0.000 0.922 100 L HN 0.362 8.568 8.230 -0.041 0.000 0.443 101 E N -3.482 116.704 120.200 -0.023 0.000 2.390 101 E HA 0.134 nan 4.350 nan 0.000 0.277 101 E C -0.275 176.313 176.600 -0.020 0.000 0.939 101 E CA -0.702 55.687 56.400 -0.019 0.000 0.769 101 E CB 2.420 32.111 29.700 -0.016 0.000 1.251 101 E HN -0.678 7.647 8.360 -0.026 0.020 0.450 102 G N 3.659 112.449 108.800 -0.018 0.000 4.391 102 G HA2 -0.302 nan 3.960 nan 0.000 0.210 102 G HA3 -0.302 nan 3.960 nan 0.000 0.210 102 G C -1.119 173.771 174.900 -0.018 0.000 1.547 102 G CA -0.206 44.883 45.100 -0.018 0.000 1.103 102 G HN 0.450 8.730 8.290 -0.016 0.000 0.637 103 D N 0.848 121.237 120.400 -0.020 0.000 5.896 103 D HA -0.172 nan 4.640 nan 0.000 0.234 103 D C -0.907 175.383 176.300 -0.017 0.000 1.700 103 D CA 0.389 54.379 54.000 -0.018 0.000 1.455 103 D CB 0.298 41.088 40.800 -0.016 0.000 0.624 103 D HN -0.269 8.088 8.370 -0.022 0.000 0.340 104 G N 0.657 109.447 108.800 -0.016 0.000 3.100 104 G HA2 0.244 nan 3.960 nan 0.000 0.174 104 G HA3 0.244 nan 3.960 nan 0.000 0.174 104 G C -2.922 171.973 174.900 -0.009 0.000 1.136 104 G CA -0.193 44.898 45.100 -0.015 0.000 0.881 104 G HN -0.259 8.021 8.290 -0.016 0.000 0.616 105 P HA 0.186 nan 4.420 nan 0.000 0.275 105 P C -1.299 176.010 177.300 0.015 0.000 1.228 105 P CA -0.604 62.499 63.100 0.005 0.000 0.786 105 P CB 0.590 32.291 31.700 0.002 0.000 0.927 106 K N 1.389 121.809 120.400 0.033 0.000 2.379 106 K HA 0.122 nan 4.320 nan 0.000 0.284 106 K C -0.622 176.037 176.600 0.099 0.000 1.044 106 K CA 0.330 56.649 56.287 0.054 0.000 0.974 106 K CB 0.006 32.539 32.500 0.055 0.000 0.962 106 K HN -0.119 8.323 8.250 0.033 -0.173 0.474 107 T N -1.404 113.205 114.554 0.091 0.000 2.926 107 T HA 0.882 nan 4.350 nan 0.000 0.289 107 T C -1.815 172.988 174.700 0.172 0.000 1.054 107 T CA -2.511 59.643 62.100 0.091 0.000 1.015 107 T CB 2.776 71.649 68.868 0.007 0.000 1.167 107 T HN 0.073 8.349 8.240 0.060 0.000 0.526 108 Y N -4.214 116.092 120.300 0.010 0.000 2.891 108 Y HA 0.651 nan 4.550 nan 0.000 0.361 108 Y C -2.912 173.031 175.900 0.072 0.000 1.255 108 Y CA -1.057 56.979 58.100 -0.107 0.000 1.103 108 Y CB 1.654 39.983 38.460 -0.218 0.000 1.454 108 Y HN -0.192 7.986 8.280 -0.170 0.000 0.449 109 W N -4.234 116.986 121.300 -0.133 0.000 3.074 109 W HA 0.673 nan 4.660 nan 0.000 0.332 109 W C -2.776 173.640 176.519 -0.171 0.000 1.253 109 W CA -1.554 55.662 57.345 -0.216 0.000 1.180 109 W CB 3.450 32.853 29.460 -0.096 0.000 1.445 109 W HN 0.492 8.452 8.180 -0.366 0.000 0.573 110 T N -5.295 109.475 114.554 0.359 0.000 2.916 110 T HA 0.660 nan 4.350 nan 0.000 0.305 110 T C -2.448 172.430 174.700 0.296 0.000 1.119 110 T CA -1.040 61.220 62.100 0.266 0.000 1.008 110 T CB 3.481 72.465 68.868 0.194 0.000 1.129 110 T HN 0.608 8.990 8.240 0.237 0.000 0.480 111 R N 1.934 122.603 120.500 0.281 0.000 2.473 111 R HA 0.582 nan 4.340 nan 0.000 0.303 111 R C -2.636 173.858 176.300 0.322 0.000 1.002 111 R CA -0.789 55.400 56.100 0.149 0.000 0.884 111 R CB 3.260 33.542 30.300 -0.030 0.000 1.173 111 R HN 0.857 9.186 8.270 0.277 0.107 0.464 112 E N 6.126 126.496 120.200 0.283 0.000 2.256 112 E HA 0.720 nan 4.350 nan 0.000 0.267 112 E C -2.761 173.893 176.600 0.089 0.000 0.892 112 E CA -1.859 54.714 56.400 0.289 0.000 0.775 112 E CB 4.194 34.001 29.700 0.178 0.000 1.207 112 E HN 0.171 8.623 8.360 0.153 0.000 0.420 113 L N 5.525 126.692 121.223 -0.093 0.000 2.277 113 L HA 0.473 nan 4.340 nan 0.000 0.284 113 L C -1.943 174.875 176.870 -0.087 0.000 1.028 113 L CA -1.009 53.671 54.840 -0.266 0.000 0.835 113 L CB 1.100 42.768 42.059 -0.652 0.000 1.215 113 L HN 0.286 8.518 8.230 0.002 0.000 0.425 114 A N 8.470 131.273 122.820 -0.028 0.000 2.340 114 A HA 0.271 nan 4.320 nan 0.000 0.297 114 A C -0.988 176.612 177.584 0.027 0.000 1.195 114 A CA -0.551 51.492 52.037 0.008 0.000 0.769 114 A CB 1.516 20.530 19.000 0.024 0.000 1.163 114 A HN 0.243 8.377 8.150 -0.027 0.000 0.472 115 N N 2.547 121.263 118.700 0.027 0.000 2.671 115 N HA -0.310 nan 4.740 nan 0.000 0.261 115 N C -1.474 174.079 175.510 0.070 0.000 1.053 115 N CA 0.930 54.004 53.050 0.040 0.000 0.732 115 N CB -0.629 37.879 38.487 0.036 0.000 0.887 115 N HN 0.453 8.843 8.380 0.016 0.000 0.546 116 D N -5.370 115.084 120.400 0.090 0.000 2.686 116 D HA -0.477 nan 4.640 nan 0.000 0.235 116 D C -1.436 175.036 176.300 0.287 0.000 1.160 116 D CA 1.685 55.789 54.000 0.173 0.000 0.645 116 D CB -0.695 40.162 40.800 0.096 0.000 1.039 116 D HN 0.342 8.749 8.370 0.062 0.000 0.423 117 E N -5.896 114.446 120.200 0.237 0.000 2.292 117 E HA 0.353 nan 4.350 nan 0.000 0.272 117 E C -2.333 174.280 176.600 0.021 0.000 0.881 117 E CA -1.663 54.872 56.400 0.224 0.000 0.754 117 E CB 4.157 33.930 29.700 0.123 0.000 1.201 117 E HN -0.911 7.524 8.360 0.137 0.007 0.425 118 L N 4.693 125.837 121.223 -0.131 0.000 2.272 118 L HA 0.433 nan 4.340 nan 0.000 0.284 118 L C -1.472 175.360 176.870 -0.064 0.000 1.045 118 L CA -0.648 53.986 54.840 -0.344 0.000 0.842 118 L CB 1.301 42.779 42.059 -0.968 0.000 1.224 118 L HN -0.047 8.214 8.230 0.051 0.000 0.430 119 I N 8.237 128.788 120.570 -0.032 0.000 2.294 119 I HA 0.161 nan 4.170 nan 0.000 0.295 119 I C -1.458 174.635 176.117 -0.041 0.000 1.098 119 I CA -0.495 60.800 61.300 -0.009 0.000 1.277 119 I CB -0.581 37.425 38.000 0.010 0.000 1.434 119 I HN 0.733 8.923 8.210 -0.033 0.000 0.498 120 L N 9.729 130.906 121.223 -0.078 0.000 2.260 120 L HA 0.500 nan 4.340 nan 0.000 0.289 120 L C -1.870 174.792 176.870 -0.347 0.000 1.057 120 L CA -0.867 53.821 54.840 -0.252 0.000 0.811 120 L CB 1.134 43.042 42.059 -0.251 0.000 1.184 120 L HN 0.648 8.869 8.230 -0.013 0.000 0.429 121 T N 8.980 123.348 114.554 -0.310 0.000 2.797 121 T HA 0.665 nan 4.350 nan 0.000 0.279 121 T C -1.319 173.176 174.700 -0.343 0.000 0.991 121 T CA -0.262 61.699 62.100 -0.232 0.000 0.979 121 T CB 1.608 70.466 68.868 -0.017 0.000 0.943 121 T HN 0.708 8.814 8.240 -0.223 0.000 0.444 122 F N 4.711 124.598 119.950 -0.105 0.000 2.522 122 F HA 0.797 nan 4.527 nan 0.000 0.324 122 F C -1.057 174.551 175.800 -0.320 0.000 1.077 122 F CA -2.590 55.288 58.000 -0.202 0.000 0.944 122 F CB 3.956 42.921 39.000 -0.058 0.000 1.175 122 F HN 0.919 9.192 8.300 -0.045 0.000 0.468 123 G N -0.830 107.749 108.800 -0.369 0.000 2.706 123 G HA2 0.719 nan 3.960 nan 0.000 0.297 123 G HA3 0.719 nan 3.960 nan 0.000 0.297 123 G C -3.229 171.597 174.900 -0.123 0.000 1.403 123 G CA -0.881 44.045 45.100 -0.289 0.000 0.954 123 G HN 0.125 8.145 8.290 -0.449 0.000 0.500 124 A N 1.970 124.806 122.820 0.027 0.000 2.547 124 A HA 0.631 nan 4.320 nan 0.000 0.279 124 A C -1.552 176.072 177.584 0.067 0.000 1.088 124 A CA -0.569 51.493 52.037 0.040 0.000 0.796 124 A CB 1.606 20.605 19.000 -0.003 0.000 1.308 124 A HN 0.563 8.748 8.150 0.058 0.000 0.415 125 D N 5.239 125.694 120.400 0.092 0.000 3.955 125 D HA -0.453 nan 4.640 nan 0.000 0.142 125 D C 0.002 176.358 176.300 0.092 0.000 0.877 125 D CA 2.768 56.813 54.000 0.075 0.000 1.100 125 D CB -1.185 39.640 40.800 0.041 0.000 0.533 125 D HN 0.680 9.120 8.370 0.116 0.000 0.546 126 D N 1.453 121.893 120.400 0.066 0.000 2.305 126 D HA 0.015 nan 4.640 nan 0.000 0.206 126 D C 0.564 176.910 176.300 0.075 0.000 0.974 126 D CA 0.696 54.738 54.000 0.069 0.000 0.871 126 D CB 0.516 41.343 40.800 0.046 0.000 0.947 126 D HN 0.213 8.612 8.370 0.049 0.000 0.516 127 V N 2.007 121.959 119.914 0.064 0.000 2.637 127 V HA -0.013 nan 4.120 nan 0.000 0.296 127 V C -1.001 175.140 176.094 0.078 0.000 1.046 127 V CA 1.037 63.373 62.300 0.060 0.000 1.066 127 V CB 0.451 32.297 31.823 0.038 0.000 0.968 127 V HN -0.538 7.650 8.190 0.055 0.035 0.483 128 V N 4.444 124.408 119.914 0.083 0.000 2.686 128 V HA 0.512 nan 4.120 nan 0.000 0.306 128 V C -1.366 174.791 176.094 0.104 0.000 1.065 128 V CA -1.318 61.037 62.300 0.092 0.000 0.894 128 V CB 2.820 34.707 31.823 0.107 0.000 1.004 128 V HN -0.235 8.001 8.190 0.076 0.000 0.424 129 C N 8.374 127.758 119.300 0.139 0.000 2.456 129 C HA 0.585 nan 4.460 nan 0.000 0.325 129 C C -1.419 173.621 174.990 0.083 0.000 1.217 129 C CA -2.061 57.059 59.018 0.171 0.000 1.687 129 C CB 2.429 30.378 27.740 0.348 0.000 2.270 129 C HN 1.087 9.286 8.230 0.145 0.118 0.499 130 T N 9.377 123.951 114.554 0.033 0.000 2.840 130 T HA 0.611 nan 4.350 nan 0.000 0.287 130 T C -1.744 172.904 174.700 -0.087 0.000 0.991 130 T CA -0.303 61.775 62.100 -0.037 0.000 0.964 130 T CB 1.000 69.860 68.868 -0.012 0.000 0.954 130 T HN 0.423 8.695 8.240 0.053 0.000 0.438 131 R N 5.002 125.407 120.500 -0.158 0.000 2.534 131 R HA 0.857 nan 4.340 nan 0.000 0.301 131 R C -1.713 174.434 176.300 -0.255 0.000 0.961 131 R CA -1.644 54.309 56.100 -0.245 0.000 0.871 131 R CB 3.233 33.342 30.300 -0.317 0.000 1.170 131 R HN 0.930 9.095 8.270 -0.175 0.000 0.446 132 I N 2.947 123.341 120.570 -0.293 0.000 2.404 132 I HA 0.502 nan 4.170 nan 0.000 0.293 132 I C -1.458 174.480 176.117 -0.299 0.000 0.992 132 I CA -1.164 60.024 61.300 -0.187 0.000 1.149 132 I CB 2.047 40.003 38.000 -0.074 0.000 1.315 132 I HN 0.649 8.569 8.210 -0.297 0.112 0.446 133 Y N 5.262 125.566 120.300 0.005 0.000 2.534 133 Y HA 0.716 nan 4.550 nan 0.000 0.329 133 Y C -0.659 175.437 175.900 0.328 0.000 1.154 133 Y CA -1.099 57.083 58.100 0.137 0.000 1.192 133 Y CB 2.483 40.991 38.460 0.080 0.000 1.275 133 Y HN 0.012 8.395 8.280 0.173 0.000 0.491 134 V N -6.522 113.744 119.914 0.587 0.000 3.049 134 V HA 0.620 nan 4.120 nan 0.000 0.309 134 V C -1.524 174.693 176.094 0.205 0.000 1.148 134 V CA -2.770 59.783 62.300 0.422 0.000 0.990 134 V CB 3.697 35.628 31.823 0.181 0.000 1.039 134 V HN 0.976 9.399 8.190 0.557 0.101 0.430 135 R N 1.449 121.832 120.500 -0.195 0.000 2.484 135 R HA -0.097 nan 4.340 nan 0.000 0.293 135 R C -0.245 175.927 176.300 -0.213 0.000 1.023 135 R CA 0.975 56.768 56.100 -0.513 0.000 1.037 135 R CB -0.133 29.874 30.300 -0.488 0.000 0.951 135 R HN 0.558 8.765 8.270 -0.105 0.000 0.418 136 E N 0.000 120.083 120.200 -0.195 0.000 2.725 136 E HA 0.000 nan 4.350 nan 0.000 0.291 136 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 136 E CB 0.000 29.708 29.700 0.013 0.000 0.812 136 E HN 0.000 8.174 8.360 -0.310 0.000 0.440