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 1gu1_1_C DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 S N 0.889 116.594 115.700 0.009 0.000 2.693 3 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 3 S C 0.910 175.518 174.600 0.013 0.000 1.192 3 S CA -0.732 57.475 58.200 0.012 0.000 0.994 3 S CB 0.837 64.044 63.200 0.013 0.000 1.012 3 S HN 0.460 nan 8.310 nan 0.000 0.550 4 L N 1.106 122.341 121.223 0.020 0.000 2.083 4 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 4 L C 2.857 179.741 176.870 0.023 0.000 1.083 4 L CA 2.132 56.988 54.840 0.027 0.000 0.752 4 L CB -1.408 40.678 42.059 0.045 0.000 0.899 4 L HN 0.968 nan 8.230 nan 0.000 0.433 5 A N -0.736 122.097 122.820 0.022 0.000 1.969 5 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 5 A C 2.026 179.610 177.584 0.001 0.000 1.169 5 A CA 1.714 53.760 52.037 0.015 0.000 0.635 5 A CB -0.415 18.594 19.000 0.015 0.000 0.810 5 A HN 0.480 nan 8.150 nan 0.000 0.445 6 N N -0.653 118.045 118.700 -0.004 0.000 2.392 6 N HA 0.309 5.049 4.740 -0.000 0.000 0.177 6 N C 0.128 175.617 175.510 -0.035 0.000 1.066 6 N CA 1.023 54.064 53.050 -0.015 0.000 0.895 6 N CB 0.359 38.839 38.487 -0.011 0.000 0.988 6 N HN 0.484 nan 8.380 nan 0.000 0.457 7 A N 0.539 123.337 122.820 -0.037 0.000 2.574 7 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 7 A C -2.817 174.724 177.584 -0.071 0.000 1.062 7 A CA -1.153 50.833 52.037 -0.084 0.000 0.686 7 A CB 1.518 20.462 19.000 -0.093 0.000 1.285 7 A HN -0.191 nan 8.150 nan 0.000 0.403 8 P HA 0.328 nan 4.420 nan 0.000 0.272 8 P C -0.490 176.862 177.300 0.085 0.000 1.223 8 P CA 0.118 63.201 63.100 -0.028 0.000 0.784 8 P CB 0.397 32.073 31.700 -0.040 0.000 0.923 9 I N 2.127 122.768 120.570 0.117 0.000 2.471 9 I HA 0.109 4.279 4.170 -0.000 0.000 0.286 9 I C 1.101 177.326 176.117 0.181 0.000 1.079 9 I CA -0.344 61.038 61.300 0.137 0.000 1.398 9 I CB 0.282 38.340 38.000 0.097 0.000 1.403 9 I HN 0.271 nan 8.210 nan 0.000 0.530 10 M N 8.589 128.270 119.600 0.136 0.000 2.120 10 M HA 0.389 4.868 4.480 -0.000 0.000 0.354 10 M C -0.800 175.474 176.300 -0.044 0.000 1.287 10 M CA 0.412 55.691 55.300 -0.035 0.000 1.103 10 M CB 0.157 32.570 32.600 -0.312 0.000 1.623 10 M HN 0.350 nan 8.290 nan 0.000 0.471 11 I N 7.354 127.883 120.570 -0.069 0.000 2.359 11 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 11 I C -1.108 174.828 176.117 -0.302 0.000 1.018 11 I CA -0.447 60.777 61.300 -0.126 0.000 1.173 11 I CB 0.520 38.502 38.000 -0.028 0.000 1.326 11 I HN 0.614 nan 8.210 nan 0.000 0.462 12 L N 6.771 127.887 121.223 -0.179 0.000 2.329 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 12 L C -0.354 176.460 176.870 -0.092 0.000 1.014 12 L CA -0.622 54.147 54.840 -0.118 0.000 0.814 12 L CB 1.592 43.660 42.059 0.014 0.000 1.257 12 L HN 0.561 nan 8.230 nan 0.000 0.424 13 N N 1.586 120.248 118.700 -0.063 0.000 2.296 13 N HA 0.379 5.119 4.740 -0.000 0.000 0.294 13 N C -0.148 175.389 175.510 0.045 0.000 1.033 13 N CA -0.316 52.725 53.050 -0.015 0.000 0.839 13 N CB 2.744 41.198 38.487 -0.056 0.000 1.395 13 N HN 0.766 nan 8.380 nan 0.000 0.479 14 G N 1.541 110.360 108.800 0.031 0.000 2.489 14 G HA2 0.294 4.253 3.960 -0.000 0.000 0.271 14 G HA3 0.294 4.253 3.960 -0.000 0.000 0.271 14 G C -2.441 172.426 174.900 -0.054 0.000 1.427 14 G CA -0.736 44.376 45.100 0.020 0.000 1.057 14 G HN 0.282 nan 8.290 nan 0.000 0.532 15 P HA 0.054 nan 4.420 nan 0.000 0.271 15 P C -0.208 176.996 177.300 -0.159 0.000 1.218 15 P CA 0.095 63.068 63.100 -0.212 0.000 0.780 15 P CB 0.844 32.291 31.700 -0.421 0.000 0.901 16 N N -0.029 118.598 118.700 -0.122 0.000 2.955 16 N HA -0.171 4.568 4.740 -0.000 0.000 0.230 16 N C 1.046 176.490 175.510 -0.109 0.000 0.891 16 N CA 0.958 53.944 53.050 -0.107 0.000 1.002 16 N CB -1.703 36.715 38.487 -0.116 0.000 1.063 16 N HN 0.428 nan 8.380 nan 0.000 0.601 17 L N 1.936 123.104 121.223 -0.092 0.000 2.465 17 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 17 L C 2.155 179.008 176.870 -0.029 0.000 1.145 17 L CA 0.986 55.781 54.840 -0.075 0.000 0.834 17 L CB -0.441 41.603 42.059 -0.025 0.000 0.944 17 L HN 0.343 nan 8.230 nan 0.000 0.451 18 N N 1.232 119.924 118.700 -0.013 0.000 2.272 18 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 18 N C 1.438 176.942 175.510 -0.010 0.000 1.014 18 N CA 1.406 54.460 53.050 0.008 0.000 0.870 18 N CB -0.402 38.094 38.487 0.016 0.000 0.975 18 N HN 0.426 nan 8.380 nan 0.000 0.433 19 L N 0.421 121.622 121.223 -0.036 0.000 2.629 19 L HA 0.250 4.590 4.340 -0.000 0.000 0.230 19 L C 0.472 177.313 176.870 -0.047 0.000 1.151 19 L CA -0.618 54.200 54.840 -0.037 0.000 0.924 19 L CB -0.239 41.796 42.059 -0.041 0.000 1.137 19 L HN 0.070 nan 8.230 nan 0.000 0.457 20 L N 1.086 122.274 121.223 -0.057 0.000 2.499 20 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 20 L C 1.209 178.074 176.870 -0.010 0.000 1.195 20 L CA 1.406 56.213 54.840 -0.056 0.000 0.882 20 L CB 0.521 42.556 42.059 -0.040 0.000 1.133 20 L HN 0.325 nan 8.230 nan 0.000 0.483 21 G N 2.737 111.548 108.800 0.019 0.000 2.217 21 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 21 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 21 G C 0.793 175.707 174.900 0.024 0.000 0.990 21 G CA 0.496 45.613 45.100 0.029 0.000 0.627 21 G HN 0.644 nan 8.290 nan 0.000 0.522 22 Q N -0.090 119.720 119.800 0.016 0.000 2.360 22 Q HA 0.250 4.590 4.340 -0.000 0.000 0.202 22 Q C 1.121 177.137 176.000 0.025 0.000 0.915 22 Q CA 0.949 56.761 55.803 0.015 0.000 0.943 22 Q CB 0.331 29.071 28.738 0.005 0.000 1.064 22 Q HN 0.853 nan 8.270 nan 0.000 0.511 23 R N -2.217 118.308 120.500 0.043 0.000 2.774 23 R HA 0.143 4.483 4.340 -0.000 0.000 0.279 23 R C -1.250 175.110 176.300 0.100 0.000 1.022 23 R CA -0.969 55.165 56.100 0.057 0.000 0.855 23 R CB 0.289 30.618 30.300 0.048 0.000 1.279 23 R HN -0.241 nan 8.270 nan 0.000 0.485 24 Q N -0.402 119.457 119.800 0.098 0.000 2.452 24 Q HA -0.101 4.239 4.340 -0.000 0.000 0.318 24 Q C -1.581 174.493 176.000 0.124 0.000 1.386 24 Q CA 1.065 56.941 55.803 0.121 0.000 0.872 24 Q CB -0.886 27.980 28.738 0.213 0.000 1.151 24 Q HN 0.654 nan 8.270 nan 0.000 0.417 25 P HA -0.171 nan 4.420 nan 0.000 0.221 25 P C 0.743 178.066 177.300 0.037 0.000 1.150 25 P CA 1.350 64.491 63.100 0.069 0.000 0.800 25 P CB 0.265 31.994 31.700 0.047 0.000 0.787 26 E N 0.160 120.369 120.200 0.015 0.000 2.110 26 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 26 E C 2.178 178.743 176.600 -0.058 0.000 0.988 26 E CA 1.067 57.459 56.400 -0.014 0.000 0.804 26 E CB -1.076 28.614 29.700 -0.016 0.000 0.745 26 E HN 0.329 nan 8.360 nan 0.000 0.458 27 I N -1.192 119.317 120.570 -0.102 0.000 2.385 27 I HA -0.097 4.072 4.170 -0.000 0.000 0.244 27 I C 1.416 177.307 176.117 -0.377 0.000 1.089 27 I CA 0.856 61.979 61.300 -0.296 0.000 1.410 27 I CB 0.033 37.757 38.000 -0.459 0.000 1.117 27 I HN 0.031 nan 8.210 nan 0.000 0.429 28 Y N 0.882 121.203 120.300 0.035 0.000 2.458 28 Y HA 0.397 4.947 4.550 -0.000 0.000 0.256 28 Y C 1.255 177.180 175.900 0.042 0.000 1.159 28 Y CA 0.184 58.312 58.100 0.046 0.000 1.261 28 Y CB 0.454 38.943 38.460 0.049 0.000 1.119 28 Y HN 0.244 nan 8.280 nan 0.000 0.524 29 G N 0.057 108.942 108.800 0.142 0.000 2.728 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.294 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.294 29 G C 0.350 175.303 174.900 0.087 0.000 1.342 29 G CA -0.129 45.029 45.100 0.095 0.000 0.866 29 G HN 0.088 nan 8.290 nan 0.000 0.534 30 S N 0.325 116.057 115.700 0.054 0.000 2.559 30 S HA 0.245 4.715 4.470 -0.000 0.000 0.226 30 S C 0.272 174.885 174.600 0.022 0.000 1.000 30 S CA 0.127 58.349 58.200 0.037 0.000 0.948 30 S CB 0.222 63.436 63.200 0.024 0.000 0.870 30 S HN 0.598 nan 8.310 nan 0.000 0.497 31 D N 3.256 123.669 120.400 0.021 0.000 2.304 31 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 31 D C 0.698 176.994 176.300 -0.007 0.000 1.089 31 D CA 0.290 54.288 54.000 -0.004 0.000 0.910 31 D CB 1.279 42.071 40.800 -0.014 0.000 1.199 31 D HN 0.277 nan 8.370 nan 0.000 0.426 32 T N -1.166 113.371 114.554 -0.029 0.000 2.824 32 T HA 0.141 4.491 4.350 -0.000 0.000 0.277 32 T C 1.265 175.931 174.700 -0.056 0.000 0.975 32 T CA -0.759 61.321 62.100 -0.033 0.000 0.966 32 T CB 0.847 69.693 68.868 -0.037 0.000 1.054 32 T HN 0.077 nan 8.240 nan 0.000 0.533 33 L N 1.156 122.358 121.223 -0.035 0.000 2.131 33 L HA 0.139 4.478 4.340 -0.000 0.000 0.210 33 L C 2.812 179.588 176.870 -0.157 0.000 1.092 33 L CA 2.114 56.940 54.840 -0.023 0.000 0.759 33 L CB -1.550 40.558 42.059 0.082 0.000 0.903 33 L HN 0.958 nan 8.230 nan 0.000 0.435 34 A N -1.017 121.713 122.820 -0.150 0.000 1.933 34 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 34 A C 1.981 179.417 177.584 -0.245 0.000 1.175 34 A CA 1.784 53.689 52.037 -0.219 0.000 0.628 34 A CB -0.620 18.303 19.000 -0.129 0.000 0.814 34 A HN 0.462 nan 8.150 nan 0.000 0.444 35 D N -0.114 120.182 120.400 -0.173 0.000 2.117 35 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 35 D C 2.087 178.262 176.300 -0.208 0.000 0.987 35 D CA 1.532 55.440 54.000 -0.153 0.000 0.829 35 D CB -0.453 40.289 40.800 -0.096 0.000 0.961 35 D HN 0.243 nan 8.370 nan 0.000 0.460 36 V N 1.111 120.870 119.914 -0.258 0.000 2.343 36 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 36 V C 2.489 178.303 176.094 -0.466 0.000 1.051 36 V CA 1.772 63.874 62.300 -0.330 0.000 1.036 36 V CB -0.504 31.077 31.823 -0.404 0.000 0.654 36 V HN 0.214 nan 8.190 nan 0.000 0.451 37 E N 0.517 120.200 120.200 -0.862 0.000 2.058 37 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 37 E C 2.223 178.544 176.600 -0.465 0.000 0.997 37 E CA 1.596 57.322 56.400 -1.123 0.000 0.801 37 E CB -0.286 28.589 29.700 -1.374 0.000 0.746 37 E HN 0.556 nan 8.360 nan 0.000 0.450 38 A N 0.967 123.590 122.820 -0.328 0.000 1.933 38 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 38 A C 2.224 179.732 177.584 -0.126 0.000 1.175 38 A CA 1.192 53.119 52.037 -0.183 0.000 0.628 38 A CB -0.659 18.253 19.000 -0.147 0.000 0.814 38 A HN 0.342 nan 8.150 nan 0.000 0.444 39 L N -0.909 120.239 121.223 -0.125 0.000 2.046 39 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 39 L C 2.746 179.601 176.870 -0.025 0.000 1.077 39 L CA 1.490 56.290 54.840 -0.066 0.000 0.747 39 L CB -0.654 41.367 42.059 -0.064 0.000 0.896 39 L HN 0.508 nan 8.230 nan 0.000 0.432 40 C N -1.261 118.022 119.300 -0.028 0.000 2.446 40 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 40 C C 2.811 177.828 174.990 0.046 0.000 1.275 40 C CA 0.292 59.343 59.018 0.055 0.000 1.727 40 C CB -0.466 27.355 27.740 0.135 0.000 2.010 40 C HN 0.339 nan 8.230 nan 0.000 0.486 41 V N 1.469 121.380 119.914 -0.004 0.000 2.282 41 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 41 V C 2.531 178.632 176.094 0.011 0.000 1.057 41 V CA 2.436 64.734 62.300 -0.002 0.000 1.032 41 V CB -0.684 31.113 31.823 -0.043 0.000 0.645 41 V HN 0.625 nan 8.190 nan 0.000 0.447 42 K N 0.109 120.510 120.400 0.000 0.000 2.057 42 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 42 K C 2.166 178.787 176.600 0.035 0.000 1.050 42 K CA 1.426 57.718 56.287 0.008 0.000 0.935 42 K CB -0.315 32.182 32.500 -0.006 0.000 0.715 42 K HN 0.401 nan 8.250 nan 0.000 0.439 43 A N 1.120 123.977 122.820 0.061 0.000 1.902 43 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 43 A C 2.350 180.039 177.584 0.175 0.000 1.181 43 A CA 1.770 53.877 52.037 0.116 0.000 0.623 43 A CB -0.829 18.247 19.000 0.127 0.000 0.818 43 A HN 0.487 nan 8.150 nan 0.000 0.443 44 A N -0.205 122.698 122.820 0.138 0.000 1.930 44 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 44 A C 2.465 180.124 177.584 0.126 0.000 1.175 44 A CA 1.867 53.995 52.037 0.152 0.000 0.627 44 A CB -0.930 18.132 19.000 0.104 0.000 0.815 44 A HN 1.043 nan 8.150 nan 0.000 0.443 45 A N -0.009 122.853 122.820 0.070 0.000 1.933 45 A HA 0.143 4.462 4.320 -0.000 0.000 0.218 45 A C 2.422 180.010 177.584 0.007 0.000 1.175 45 A CA 1.918 53.975 52.037 0.034 0.000 0.628 45 A CB -0.912 18.096 19.000 0.013 0.000 0.814 45 A HN 1.091 nan 8.150 nan 0.000 0.444 46 A N -1.508 121.299 122.820 -0.021 0.000 2.070 46 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 46 A C 1.735 179.137 177.584 -0.304 0.000 1.159 46 A CA 1.392 53.341 52.037 -0.147 0.000 0.656 46 A CB -0.703 18.194 19.000 -0.172 0.000 0.800 46 A HN 0.684 nan 8.150 nan 0.000 0.453 47 H N -1.565 117.519 119.070 0.024 0.000 2.520 47 H HA 0.271 4.826 4.556 -0.001 0.000 0.284 47 H C 1.544 176.882 175.328 0.018 0.000 1.037 47 H CA 0.482 56.544 56.048 0.023 0.000 1.168 47 H CB 0.118 29.897 29.762 0.030 0.000 1.497 47 H HN 0.608 nan 8.280 nan 0.000 0.547 48 G N 0.929 109.773 108.800 0.072 0.000 2.143 48 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 48 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 48 G C 0.688 175.623 174.900 0.058 0.000 0.991 48 G CA 0.341 45.471 45.100 0.050 0.000 0.689 48 G HN 0.705 nan 8.290 nan 0.000 0.522 49 G N -1.381 107.469 108.800 0.083 0.000 2.887 49 G HA2 0.955 4.915 3.960 -0.000 0.000 0.277 49 G HA3 0.955 4.915 3.960 -0.000 0.000 0.277 49 G C -0.010 174.922 174.900 0.052 0.000 1.346 49 G CA 0.596 45.733 45.100 0.062 0.000 1.058 49 G HN 1.352 nan 8.290 nan 0.000 0.535 50 T N -3.142 111.438 114.554 0.044 0.000 2.865 50 T HA 0.702 5.051 4.350 -0.000 0.000 0.294 50 T C -0.539 174.196 174.700 0.059 0.000 1.119 50 T CA -0.384 61.740 62.100 0.040 0.000 1.007 50 T CB 1.363 70.242 68.868 0.018 0.000 1.225 50 T HN 1.527 nan 8.240 nan 0.000 0.515 51 V N -1.411 118.544 119.914 0.068 0.000 2.914 51 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 51 V C -1.540 174.619 176.094 0.109 0.000 1.084 51 V CA -0.816 61.548 62.300 0.107 0.000 0.963 51 V CB 1.965 33.874 31.823 0.143 0.000 1.025 51 V HN 1.018 nan 8.190 nan 0.000 0.432 52 D N 2.959 123.440 120.400 0.134 0.000 2.438 52 D HA 0.342 4.982 4.640 -0.000 0.000 0.257 52 D C -1.341 175.001 176.300 0.070 0.000 1.148 52 D CA -0.277 53.784 54.000 0.102 0.000 0.902 52 D CB 0.944 41.848 40.800 0.173 0.000 1.062 52 D HN 0.580 nan 8.370 nan 0.000 0.518 53 F N 3.801 123.709 119.950 -0.070 0.000 2.405 53 F HA 0.496 5.023 4.527 -0.001 0.000 0.355 53 F C 0.057 175.784 175.800 -0.122 0.000 1.121 53 F CA -0.347 57.608 58.000 -0.075 0.000 1.112 53 F CB 0.524 39.489 39.000 -0.058 0.000 1.126 53 F HN 0.140 nan 8.300 nan 0.000 0.481 54 R N 3.933 124.237 120.500 -0.327 0.000 2.774 54 R HA 0.430 4.770 4.340 -0.000 0.000 0.272 54 R C -1.577 174.663 176.300 -0.099 0.000 1.000 54 R CA -1.196 54.760 56.100 -0.240 0.000 0.906 54 R CB 2.292 32.203 30.300 -0.649 0.000 1.227 54 R HN 0.494 nan 8.270 nan 0.000 0.468 55 Q N 1.320 121.209 119.800 0.148 0.000 2.345 55 Q HA 0.490 4.829 4.340 -0.000 0.000 0.275 55 Q C -1.798 174.418 176.000 0.359 0.000 1.063 55 Q CA -0.282 55.647 55.803 0.210 0.000 0.819 55 Q CB 2.738 31.550 28.738 0.123 0.000 1.356 55 Q HN 0.616 nan 8.270 nan 0.000 0.418 56 S N 2.339 118.184 115.700 0.242 0.000 2.556 56 S HA 0.492 4.961 4.470 -0.000 0.000 0.271 56 S C -0.466 174.153 174.600 0.031 0.000 1.135 56 S CA -0.469 57.807 58.200 0.126 0.000 0.858 56 S CB 1.002 64.142 63.200 -0.100 0.000 1.114 56 S HN 0.674 nan 8.310 nan 0.000 0.468 57 N N 1.562 120.220 118.700 -0.070 0.000 2.336 57 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 57 N C -0.600 174.787 175.510 -0.206 0.000 1.113 57 N CA 0.342 53.276 53.050 -0.194 0.000 0.858 57 N CB -0.000 38.296 38.487 -0.317 0.000 0.970 57 N HN 0.581 nan 8.380 nan 0.000 0.471 58 H N 0.591 119.697 119.070 0.061 0.000 2.519 58 H HA 0.097 4.653 4.556 -0.001 0.000 0.316 58 H C 0.937 176.186 175.328 -0.132 0.000 1.065 58 H CA -0.186 55.851 56.048 -0.019 0.000 1.264 58 H CB 2.066 31.744 29.762 -0.140 0.000 1.413 58 H HN 0.223 nan 8.280 nan 0.000 0.465 59 E N 3.290 123.352 120.200 -0.230 0.000 2.058 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 59 E C 1.974 178.364 176.600 -0.350 0.000 0.997 59 E CA 1.333 57.377 56.400 -0.594 0.000 0.801 59 E CB -0.123 29.021 29.700 -0.926 0.000 0.746 59 E HN 0.884 nan 8.360 nan 0.000 0.450 60 G N 0.540 109.187 108.800 -0.256 0.000 2.422 60 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 60 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 60 G C 1.406 176.120 174.900 -0.311 0.000 1.140 60 G CA 0.792 45.747 45.100 -0.242 0.000 0.775 60 G HN 0.406 nan 8.290 nan 0.000 0.545 61 E N 0.001 119.982 120.200 -0.366 0.000 2.072 61 E HA -0.048 4.301 4.350 -0.000 0.000 0.191 61 E C 2.468 178.566 176.600 -0.838 0.000 0.985 61 E CA 0.457 56.466 56.400 -0.652 0.000 0.801 61 E CB -0.187 29.095 29.700 -0.696 0.000 0.750 61 E HN 0.439 nan 8.360 nan 0.000 0.452 62 L N 0.278 121.177 121.223 -0.540 0.000 2.042 62 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 62 L C 2.526 179.256 176.870 -0.234 0.000 1.076 62 L CA 0.766 55.431 54.840 -0.292 0.000 0.749 62 L CB -0.401 41.585 42.059 -0.122 0.000 0.893 62 L HN 0.106 nan 8.230 nan 0.000 0.432 63 V N -0.208 119.524 119.914 -0.304 0.000 2.287 63 V HA -0.314 3.805 4.120 -0.000 0.000 0.248 63 V C 2.163 177.935 176.094 -0.538 0.000 1.053 63 V CA 2.015 64.086 62.300 -0.381 0.000 1.027 63 V CB -0.510 31.106 31.823 -0.345 0.000 0.646 63 V HN 0.449 nan 8.190 nan 0.000 0.447 64 D N -1.067 119.095 120.400 -0.396 0.000 2.117 64 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 64 D C 1.966 178.273 176.300 0.012 0.000 0.987 64 D CA 1.208 55.071 54.000 -0.227 0.000 0.829 64 D CB -0.254 40.443 40.800 -0.171 0.000 0.961 64 D HN 0.523 nan 8.370 nan 0.000 0.460 65 W N 1.070 122.288 121.300 -0.138 0.000 2.363 65 W HA 0.041 4.701 4.660 -0.001 0.000 0.296 65 W C 2.362 178.805 176.519 -0.127 0.000 1.212 65 W CA -0.066 57.211 57.345 -0.113 0.000 1.260 65 W CB -1.139 28.258 29.460 -0.105 0.000 1.131 65 W HN 0.025 nan 8.180 nan 0.000 0.530 66 I N -0.806 119.805 120.570 0.068 0.000 2.252 66 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 66 I C 2.255 178.436 176.117 0.107 0.000 1.102 66 I CA 1.532 62.849 61.300 0.029 0.000 1.385 66 I CB -0.695 37.293 38.000 -0.020 0.000 1.064 66 I HN 0.045 nan 8.210 nan 0.000 0.414 67 H N -0.232 118.866 119.070 0.046 0.000 2.387 67 H HA -0.203 4.352 4.556 -0.001 0.000 0.299 67 H C 2.195 177.558 175.328 0.057 0.000 1.090 67 H CA 1.214 57.286 56.048 0.041 0.000 1.332 67 H CB 0.070 29.852 29.762 0.033 0.000 1.386 67 H HN 0.398 nan 8.280 nan 0.000 0.516 68 E N 1.068 121.383 120.200 0.192 0.000 2.047 68 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 68 E C 2.449 179.127 176.600 0.130 0.000 0.987 68 E CA 0.787 57.275 56.400 0.148 0.000 0.799 68 E CB -0.046 29.735 29.700 0.135 0.000 0.752 68 E HN 0.455 nan 8.360 nan 0.000 0.449 69 A N 1.710 124.540 122.820 0.016 0.000 1.933 69 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 69 A C 2.189 179.849 177.584 0.127 0.000 1.175 69 A CA 1.644 53.670 52.037 -0.019 0.000 0.628 69 A CB -0.661 18.245 19.000 -0.156 0.000 0.814 69 A HN 0.291 nan 8.150 nan 0.000 0.444 70 R N -0.282 120.281 120.500 0.105 0.000 2.103 70 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 70 R C 1.708 178.062 176.300 0.090 0.000 1.142 70 R CA 2.059 58.215 56.100 0.093 0.000 0.960 70 R CB -0.361 29.995 30.300 0.093 0.000 0.858 70 R HN 0.530 nan 8.270 nan 0.000 0.439 71 L N -0.426 120.860 121.223 0.105 0.000 2.307 71 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 71 L C 1.235 178.162 176.870 0.094 0.000 1.099 71 L CA 0.501 55.392 54.840 0.085 0.000 0.816 71 L CB -0.032 42.073 42.059 0.076 0.000 0.952 71 L HN 0.238 nan 8.230 nan 0.000 0.455 72 N N -2.135 116.663 118.700 0.164 0.000 2.166 72 N HA 0.110 4.850 4.740 -0.000 0.000 0.213 72 N C -0.260 175.201 175.510 -0.082 0.000 1.222 72 N CA 0.063 53.157 53.050 0.074 0.000 0.900 72 N CB 0.911 39.457 38.487 0.098 0.000 1.055 72 N HN 0.280 nan 8.380 nan 0.000 0.515 73 H N -0.800 118.278 119.070 0.014 0.000 2.731 73 H HA 0.256 4.812 4.556 -0.001 0.000 0.368 73 H C 1.061 176.397 175.328 0.014 0.000 1.168 73 H CA -0.948 55.107 56.048 0.011 0.000 1.181 73 H CB 1.466 31.233 29.762 0.009 0.000 1.743 73 H HN 0.062 nan 8.280 nan 0.000 0.547 74 C N -0.478 118.890 119.300 0.113 0.000 2.696 74 C HA 0.722 5.181 4.460 -0.000 0.000 0.264 74 C C 0.953 175.983 174.990 0.067 0.000 1.288 74 C CA 0.418 59.475 59.018 0.066 0.000 1.717 74 C CB -1.159 26.603 27.740 0.036 0.000 1.893 74 C HN 0.923 nan 8.230 nan 0.000 0.577 75 G N -0.139 108.715 108.800 0.091 0.000 2.328 75 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 75 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 75 G C -1.941 172.991 174.900 0.053 0.000 1.413 75 G CA -0.688 44.447 45.100 0.058 0.000 0.817 75 G HN 0.257 nan 8.290 nan 0.000 0.546 76 I N 0.239 120.824 120.570 0.025 0.000 2.499 76 I HA 0.474 4.643 4.170 -0.000 0.000 0.288 76 I C -0.517 175.600 176.117 -0.001 0.000 1.048 76 I CA -1.121 60.180 61.300 0.003 0.000 1.062 76 I CB 2.384 40.380 38.000 -0.008 0.000 1.238 76 I HN 0.241 nan 8.210 nan 0.000 0.426 77 V N 7.273 127.184 119.914 -0.004 0.000 2.357 77 V HA 0.473 4.593 4.120 -0.000 0.000 0.284 77 V C -0.295 175.770 176.094 -0.048 0.000 1.018 77 V CA -0.501 61.791 62.300 -0.014 0.000 0.841 77 V CB 1.857 33.701 31.823 0.035 0.000 0.991 77 V HN 0.523 nan 8.190 nan 0.000 0.437 78 I N 4.635 125.152 120.570 -0.088 0.000 2.498 78 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 78 I C -0.701 175.307 176.117 -0.181 0.000 1.032 78 I CA -0.485 60.757 61.300 -0.098 0.000 1.073 78 I CB 1.882 39.846 38.000 -0.059 0.000 1.251 78 I HN 0.580 nan 8.210 nan 0.000 0.426 79 N N 9.113 127.717 118.700 -0.160 0.000 2.609 79 N HA 0.424 5.163 4.740 -0.000 0.000 0.234 79 N C -2.257 173.198 175.510 -0.091 0.000 1.001 79 N CA -2.451 50.476 53.050 -0.205 0.000 0.926 79 N CB 1.420 39.827 38.487 -0.133 0.000 1.130 79 N HN 0.325 nan 8.380 nan 0.000 0.510 80 P HA 0.092 nan 4.420 nan 0.000 0.237 80 P C 0.555 177.860 177.300 0.009 0.000 1.178 80 P CA 0.575 63.677 63.100 0.004 0.000 0.766 80 P CB 0.192 31.904 31.700 0.020 0.000 0.876 81 A N 0.693 123.520 122.820 0.010 0.000 5.483 81 A HA -0.307 4.013 4.320 -0.000 0.000 0.309 81 A C 2.037 179.607 177.584 -0.023 0.000 1.898 81 A CA 1.936 53.985 52.037 0.021 0.000 0.716 81 A CB -2.164 16.807 19.000 -0.048 0.000 1.309 81 A HN 0.296 nan 8.150 nan 0.000 0.380 82 A N -2.439 120.329 122.820 -0.087 0.000 1.972 82 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 82 A C 1.846 179.420 177.584 -0.017 0.000 1.169 82 A CA 2.264 54.294 52.037 -0.012 0.000 0.635 82 A CB -0.836 18.094 19.000 -0.116 0.000 0.810 82 A HN 1.009 nan 8.150 nan 0.000 0.446 83 Y N 0.481 120.784 120.300 0.004 0.000 2.483 83 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 83 Y C 2.830 178.709 175.900 -0.034 0.000 1.143 83 Y CA 0.458 58.555 58.100 -0.006 0.000 1.289 83 Y CB -0.209 38.237 38.460 -0.023 0.000 0.983 83 Y HN 0.302 nan 8.280 nan 0.000 0.556 84 S N -0.672 114.998 115.700 -0.049 0.000 2.374 84 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 84 S C 1.393 175.915 174.600 -0.130 0.000 1.037 84 S CA 1.513 59.607 58.200 -0.176 0.000 1.024 84 S CB -0.354 62.585 63.200 -0.434 0.000 0.861 84 S HN 0.581 nan 8.310 nan 0.000 0.456 85 H N 0.299 119.511 119.070 0.237 0.000 2.544 85 H HA 0.146 4.702 4.556 -0.001 0.000 0.269 85 H C 2.238 177.805 175.328 0.398 0.000 0.970 85 H CA 1.605 57.807 56.048 0.257 0.000 1.219 85 H CB -0.247 29.659 29.762 0.240 0.000 1.421 85 H HN 0.631 nan 8.280 nan 0.000 0.555 86 T N -3.634 111.187 114.554 0.445 0.000 2.954 86 T HA 0.109 4.458 4.350 -0.000 0.000 0.252 86 T C 1.041 175.850 174.700 0.182 0.000 0.983 86 T CA -0.164 62.157 62.100 0.368 0.000 0.941 86 T CB -0.019 69.010 68.868 0.269 0.000 1.141 86 T HN 0.022 nan 8.240 nan 0.000 0.500 87 S N 1.771 117.550 115.700 0.133 0.000 2.642 87 S HA 0.414 4.883 4.470 -0.000 0.000 0.309 87 S C 1.233 175.691 174.600 -0.237 0.000 1.125 87 S CA -0.574 57.577 58.200 -0.082 0.000 1.055 87 S CB 0.033 63.184 63.200 -0.083 0.000 1.157 87 S HN 0.282 nan 8.310 nan 0.000 0.513 88 V N 5.061 124.695 119.914 -0.467 0.000 2.490 88 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 88 V C 2.691 178.660 176.094 -0.208 0.000 1.061 88 V CA 2.122 64.155 62.300 -0.445 0.000 1.064 88 V CB -1.159 30.402 31.823 -0.437 0.000 0.670 88 V HN 0.875 nan 8.190 nan 0.000 0.461 89 A N -0.054 122.656 122.820 -0.183 0.000 1.933 89 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 89 A C 2.189 179.705 177.584 -0.114 0.000 1.175 89 A CA 1.824 53.779 52.037 -0.136 0.000 0.628 89 A CB -0.470 18.434 19.000 -0.160 0.000 0.814 89 A HN 0.511 nan 8.150 nan 0.000 0.444 90 I N -0.836 119.662 120.570 -0.120 0.000 2.286 90 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 90 I C 2.391 178.490 176.117 -0.030 0.000 1.104 90 I CA 0.933 62.184 61.300 -0.081 0.000 1.397 90 I CB -0.207 37.752 38.000 -0.068 0.000 1.072 90 I HN 0.430 nan 8.210 nan 0.000 0.417 91 L N 0.931 122.144 121.223 -0.015 0.000 1.990 91 L HA -0.273 4.066 4.340 -0.000 0.000 0.213 91 L C 1.922 178.801 176.870 0.016 0.000 1.072 91 L CA 2.111 56.965 54.840 0.024 0.000 0.755 91 L CB -0.871 41.222 42.059 0.056 0.000 0.889 91 L HN 0.175 nan 8.230 nan 0.000 0.432 92 D N -0.139 120.258 120.400 -0.006 0.000 2.144 92 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 92 D C 2.189 178.515 176.300 0.044 0.000 0.984 92 D CA 1.460 55.467 54.000 0.012 0.000 0.834 92 D CB -0.162 40.636 40.800 -0.004 0.000 0.955 92 D HN 0.553 nan 8.370 nan 0.000 0.465 93 A N 0.533 123.377 122.820 0.040 0.000 1.898 93 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 93 A C 2.348 179.984 177.584 0.087 0.000 1.181 93 A CA 0.791 52.885 52.037 0.096 0.000 0.620 93 A CB -0.712 18.273 19.000 -0.025 0.000 0.819 93 A HN 0.213 nan 8.150 nan 0.000 0.442 94 L N -0.172 121.078 121.223 0.045 0.000 2.201 94 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 94 L C 1.889 178.786 176.870 0.045 0.000 1.105 94 L CA 0.809 55.674 54.840 0.042 0.000 0.775 94 L CB -0.535 41.541 42.059 0.029 0.000 0.913 94 L HN 0.336 nan 8.230 nan 0.000 0.440 95 N N -0.512 118.214 118.700 0.044 0.000 2.396 95 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 95 N C 1.903 177.434 175.510 0.035 0.000 1.028 95 N CA 1.626 54.699 53.050 0.038 0.000 0.893 95 N CB -0.236 38.272 38.487 0.034 0.000 0.967 95 N HN 0.420 nan 8.380 nan 0.000 0.440 96 T N -3.000 111.581 114.554 0.046 0.000 3.085 96 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 96 T C 1.210 175.931 174.700 0.034 0.000 1.127 96 T CA 0.140 62.259 62.100 0.031 0.000 1.103 96 T CB -0.648 68.233 68.868 0.020 0.000 0.921 96 T HN 0.066 nan 8.240 nan 0.000 0.510 97 C N 3.679 123.006 119.300 0.046 0.000 3.089 97 C HA 0.268 4.728 4.460 -0.000 0.000 0.548 97 C C 0.342 175.351 174.990 0.032 0.000 1.205 97 C CA -1.625 57.419 59.018 0.043 0.000 1.398 97 C CB -2.207 25.563 27.740 0.050 0.000 1.764 97 C HN 0.492 nan 8.230 nan 0.000 0.638 98 D N 1.195 121.610 120.400 0.025 0.000 2.520 98 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 98 D C 1.340 177.652 176.300 0.020 0.000 1.160 98 D CA 1.804 55.816 54.000 0.020 0.000 0.877 98 D CB 0.621 41.430 40.800 0.014 0.000 1.150 98 D HN 0.754 nan 8.370 nan 0.000 0.494 99 G N 1.935 110.747 108.800 0.019 0.000 2.212 99 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.266 99 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.266 99 G C 0.297 175.209 174.900 0.021 0.000 0.978 99 G CA 0.119 45.230 45.100 0.018 0.000 0.632 99 G HN 0.483 nan 8.290 nan 0.000 0.537 100 L N 2.800 124.038 121.223 0.026 0.000 2.331 100 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 100 L C -1.743 175.142 176.870 0.025 0.000 1.106 100 L CA -2.195 52.663 54.840 0.029 0.000 0.824 100 L CB 0.528 42.610 42.059 0.038 0.000 1.142 100 L HN -0.064 nan 8.230 nan 0.000 0.443 101 P HA 0.108 nan 4.420 nan 0.000 0.267 101 P C -1.243 176.067 177.300 0.016 0.000 1.209 101 P CA 0.052 63.162 63.100 0.016 0.000 0.763 101 P CB 0.651 32.359 31.700 0.012 0.000 0.816 102 V N 4.857 124.779 119.914 0.012 0.000 2.531 102 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 102 V C -0.081 176.013 176.094 -0.000 0.000 1.034 102 V CA -0.663 61.641 62.300 0.007 0.000 0.865 102 V CB 2.428 34.257 31.823 0.009 0.000 0.995 102 V HN 0.211 nan 8.190 nan 0.000 0.424 103 V N 3.758 123.665 119.914 -0.011 0.000 2.483 103 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 103 V C -0.146 175.912 176.094 -0.060 0.000 1.027 103 V CA -0.636 61.652 62.300 -0.021 0.000 0.855 103 V CB 1.819 33.638 31.823 -0.007 0.000 0.995 103 V HN 0.961 nan 8.190 nan 0.000 0.424 104 E N 3.672 123.828 120.200 -0.073 0.000 2.227 104 E HA 0.619 4.968 4.350 -0.000 0.000 0.282 104 E C -1.536 174.930 176.600 -0.223 0.000 1.015 104 E CA -0.376 55.935 56.400 -0.149 0.000 0.823 104 E CB 1.813 31.457 29.700 -0.094 0.000 1.081 104 E HN 0.487 nan 8.360 nan 0.000 0.396 105 V N 5.299 124.973 119.914 -0.400 0.000 2.588 105 V HA 0.293 4.412 4.120 -0.000 0.000 0.304 105 V C -0.789 174.927 176.094 -0.630 0.000 1.042 105 V CA -0.815 61.218 62.300 -0.444 0.000 0.877 105 V CB 1.765 33.225 31.823 -0.605 0.000 0.996 105 V HN 0.699 nan 8.190 nan 0.000 0.425 106 H N 4.789 123.803 119.070 -0.094 0.000 2.547 106 H HA 0.479 5.035 4.556 -0.001 0.000 0.342 106 H C 0.763 176.097 175.328 0.010 0.000 1.048 106 H CA -0.489 55.547 56.048 -0.021 0.000 1.204 106 H CB 2.458 32.221 29.762 0.001 0.000 1.493 106 H HN 0.511 nan 8.280 nan 0.000 0.511 107 I N 1.378 122.058 120.570 0.184 0.000 2.226 107 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 107 I C 1.381 177.570 176.117 0.119 0.000 1.100 107 I CA 1.022 62.437 61.300 0.192 0.000 1.374 107 I CB 0.074 38.288 38.000 0.357 0.000 1.057 107 I HN 0.413 nan 8.210 nan 0.000 0.413 108 S N 0.810 116.562 115.700 0.086 0.000 2.652 108 S HA 0.153 4.623 4.470 -0.000 0.000 0.270 108 S C 0.126 174.717 174.600 -0.014 0.000 1.243 108 S CA -0.742 57.423 58.200 -0.058 0.000 0.999 108 S CB 1.205 64.275 63.200 -0.217 0.000 0.973 108 S HN 0.215 nan 8.310 nan 0.000 0.544 109 N N 1.378 120.048 118.700 -0.050 0.000 2.602 109 N HA 0.149 4.888 4.740 -0.000 0.000 0.238 109 N C 1.148 176.578 175.510 -0.133 0.000 1.084 109 N CA -0.866 52.161 53.050 -0.039 0.000 0.952 109 N CB -0.404 38.087 38.487 0.005 0.000 1.244 109 N HN 0.777 nan 8.380 nan 0.000 0.512 110 I N 0.252 120.666 120.570 -0.261 0.000 2.315 110 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 110 I C 1.069 176.965 176.117 -0.368 0.000 1.125 110 I CA 1.223 62.309 61.300 -0.358 0.000 1.392 110 I CB -0.377 37.329 38.000 -0.489 0.000 1.065 110 I HN 0.356 nan 8.210 nan 0.000 0.424 111 H N 1.373 120.360 119.070 -0.139 0.000 2.521 111 H HA -0.029 4.526 4.556 -0.000 0.000 0.286 111 H C 1.551 176.729 175.328 -0.249 0.000 1.034 111 H CA 1.186 57.056 56.048 -0.295 0.000 1.278 111 H CB -0.191 29.426 29.762 -0.241 0.000 1.386 111 H HN 0.663 nan 8.280 nan 0.000 0.567 112 Q N 0.256 120.026 119.800 -0.050 0.000 2.319 112 Q HA 0.114 4.453 4.340 -0.000 0.000 0.202 112 Q C 0.772 176.762 176.000 -0.015 0.000 0.896 112 Q CA -0.038 55.748 55.803 -0.028 0.000 0.942 112 Q CB 0.850 29.569 28.738 -0.033 0.000 1.083 112 Q HN 0.372 nan 8.270 nan 0.000 0.510 113 R N 0.337 120.825 120.500 -0.020 0.000 2.751 113 R HA 0.258 4.597 4.340 -0.000 0.000 0.217 113 R C -0.255 175.961 176.300 -0.140 0.000 1.436 113 R CA -0.821 55.223 56.100 -0.094 0.000 1.006 113 R CB 0.343 30.540 30.300 -0.173 0.000 2.065 113 R HN -0.041 nan 8.270 nan 0.000 0.525 114 E N 1.531 121.494 120.200 -0.395 0.000 2.415 114 E HA 0.001 4.351 4.350 -0.000 0.000 0.262 114 E C -1.879 174.216 176.600 -0.841 0.000 1.038 114 E CA -1.026 55.033 56.400 -0.569 0.000 0.921 114 E CB 0.115 29.315 29.700 -0.832 0.000 0.950 114 E HN 0.252 nan 8.360 nan 0.000 0.438 115 P HA -0.187 nan 4.420 nan 0.000 0.217 115 P C 0.722 177.602 177.300 -0.701 0.000 1.148 115 P CA 1.092 63.559 63.100 -1.056 0.000 0.828 115 P CB -0.054 31.385 31.700 -0.435 0.000 0.783 116 F N -0.964 118.762 119.950 -0.373 0.000 2.502 116 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 116 F C 1.637 177.182 175.800 -0.425 0.000 1.111 116 F CA 0.559 58.396 58.000 -0.271 0.000 1.445 116 F CB -1.182 37.716 39.000 -0.169 0.000 1.081 116 F HN -0.223 nan 8.300 nan 0.000 0.558 117 R N -0.386 119.606 120.500 -0.846 0.000 2.297 117 R HA 0.094 4.434 4.340 -0.000 0.000 0.197 117 R C 1.491 177.585 176.300 -0.344 0.000 0.943 117 R CA 0.489 56.035 56.100 -0.924 0.000 1.038 117 R CB -0.618 29.246 30.300 -0.727 0.000 0.957 117 R HN 0.533 nan 8.270 nan 0.000 0.484 118 H N -0.909 118.005 119.070 -0.260 0.000 2.423 118 H HA -0.050 4.506 4.556 -0.000 0.000 0.297 118 H C 0.721 176.066 175.328 0.028 0.000 1.075 118 H CA 0.448 56.437 56.048 -0.099 0.000 1.342 118 H CB 0.189 29.944 29.762 -0.012 0.000 1.395 118 H HN 0.128 nan 8.280 nan 0.000 0.530 119 H N 0.651 119.784 119.070 0.105 0.000 2.473 119 H HA 0.279 4.835 4.556 -0.001 0.000 0.327 119 H C -0.893 174.517 175.328 0.136 0.000 1.105 119 H CA -0.259 55.827 56.048 0.063 0.000 1.280 119 H CB 1.696 31.435 29.762 -0.039 0.000 1.450 119 H HN 0.068 nan 8.280 nan 0.000 0.492 120 S N 4.367 119.671 115.700 -0.659 0.000 2.561 120 S HA 0.192 4.661 4.470 -0.000 0.000 0.303 120 S C 0.044 174.244 174.600 -0.667 0.000 1.110 120 S CA -0.652 57.276 58.200 -0.453 0.000 1.034 120 S CB 0.609 63.737 63.200 -0.121 0.000 1.010 120 S HN 0.634 nan 8.310 nan 0.000 0.482 121 Y N 3.199 123.325 120.300 -0.290 0.000 2.293 121 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 121 Y C 2.329 178.205 175.900 -0.041 0.000 1.137 121 Y CA 1.123 59.179 58.100 -0.073 0.000 1.202 121 Y CB -0.039 38.461 38.460 0.067 0.000 0.990 121 Y HN 0.598 nan 8.280 nan 0.000 0.537 122 V N -1.167 118.807 119.914 0.100 0.000 2.490 122 V HA -0.273 3.846 4.120 -0.000 0.000 0.250 122 V C 2.051 178.170 176.094 0.042 0.000 1.061 122 V CA 2.046 64.384 62.300 0.064 0.000 1.064 122 V CB -0.690 31.157 31.823 0.041 0.000 0.670 122 V HN 0.329 nan 8.190 nan 0.000 0.461 123 S N -0.601 115.109 115.700 0.017 0.000 2.469 123 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 123 S C 1.898 176.518 174.600 0.032 0.000 0.998 123 S CA 1.044 59.258 58.200 0.024 0.000 0.957 123 S CB -0.263 62.946 63.200 0.015 0.000 0.764 123 S HN 0.681 nan 8.310 nan 0.000 0.514 124 Q N 0.200 120.027 119.800 0.046 0.000 2.230 124 Q HA -0.019 4.320 4.340 -0.000 0.000 0.202 124 Q C 2.297 178.332 176.000 0.058 0.000 0.963 124 Q CA 0.989 56.832 55.803 0.067 0.000 0.866 124 Q CB -0.004 28.802 28.738 0.114 0.000 0.931 124 Q HN 0.274 nan 8.270 nan 0.000 0.452 125 R N 0.451 120.982 120.500 0.053 0.000 2.221 125 R HA 0.219 4.558 4.340 -0.000 0.000 0.195 125 R C -0.019 176.299 176.300 0.031 0.000 0.956 125 R CA 0.644 56.769 56.100 0.042 0.000 1.064 125 R CB -0.061 30.265 30.300 0.043 0.000 1.049 125 R HN 0.065 nan 8.270 nan 0.000 0.534 126 A N 1.511 124.347 122.820 0.027 0.000 2.540 126 A HA 0.031 4.350 4.320 -0.000 0.000 0.239 126 A C 0.243 177.837 177.584 0.017 0.000 1.061 126 A CA 0.323 52.369 52.037 0.016 0.000 0.758 126 A CB 0.090 19.096 19.000 0.010 0.000 0.991 126 A HN 0.502 nan 8.150 nan 0.000 0.502 127 D N 1.981 122.388 120.400 0.013 0.000 2.084 127 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 127 D C 1.061 177.367 176.300 0.011 0.000 0.990 127 D CA 2.045 56.052 54.000 0.012 0.000 0.826 127 D CB -0.029 40.777 40.800 0.009 0.000 0.971 127 D HN 0.673 nan 8.370 nan 0.000 0.453 128 G N -0.316 108.490 108.800 0.010 0.000 2.481 128 G HA2 0.507 4.467 3.960 -0.000 0.000 0.315 128 G HA3 0.507 4.467 3.960 -0.000 0.000 0.315 128 G C -1.159 173.751 174.900 0.016 0.000 1.231 128 G CA -0.370 44.737 45.100 0.012 0.000 0.968 128 G HN -0.017 nan 8.290 nan 0.000 0.482 129 V N 1.150 121.083 119.914 0.031 0.000 2.525 129 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 129 V C -0.490 175.648 176.094 0.073 0.000 1.034 129 V CA -0.704 61.627 62.300 0.053 0.000 0.863 129 V CB 1.621 33.498 31.823 0.090 0.000 0.999 129 V HN 0.565 nan 8.190 nan 0.000 0.423 130 V N 3.981 123.935 119.914 0.067 0.000 2.409 130 V HA 0.887 5.007 4.120 -0.000 0.000 0.291 130 V C 0.251 176.420 176.094 0.124 0.000 1.020 130 V CA -0.291 62.071 62.300 0.103 0.000 0.848 130 V CB 1.607 33.503 31.823 0.123 0.000 0.990 130 V HN 1.023 nan 8.190 nan 0.000 0.430 131 A N 3.205 126.121 122.820 0.161 0.000 2.414 131 A HA 0.796 5.115 4.320 -0.000 0.000 0.306 131 A C 0.846 178.509 177.584 0.132 0.000 1.054 131 A CA -0.029 52.111 52.037 0.173 0.000 0.724 131 A CB 1.560 20.674 19.000 0.190 0.000 1.267 131 A HN 1.996 nan 8.150 nan 0.000 0.418 132 G N -0.266 108.596 108.800 0.103 0.000 2.153 132 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.252 132 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.252 132 G C 0.624 175.572 174.900 0.079 0.000 0.994 132 G CA 0.548 45.690 45.100 0.070 0.000 0.698 132 G HN 1.226 nan 8.290 nan 0.000 0.521 133 C N 1.115 120.475 119.300 0.099 0.000 2.589 133 C HA 0.614 5.074 4.460 -0.000 0.000 0.307 133 C C 2.024 177.036 174.990 0.037 0.000 1.328 133 C CA 0.241 59.322 59.018 0.104 0.000 1.742 133 C CB -1.464 26.397 27.740 0.202 0.000 2.037 133 C HN 1.854 nan 8.230 nan 0.000 0.592 134 G N 1.410 110.242 108.800 0.053 0.000 2.598 134 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.269 134 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.269 134 G C 0.837 175.798 174.900 0.102 0.000 1.289 134 G CA 0.579 45.720 45.100 0.069 0.000 0.926 134 G HN 1.032 nan 8.290 nan 0.000 0.567 135 V N -1.723 118.267 119.914 0.126 0.000 2.913 135 V HA -0.016 4.104 4.120 -0.000 0.000 0.260 135 V C 2.441 178.599 176.094 0.107 0.000 1.098 135 V CA 2.860 65.282 62.300 0.204 0.000 1.121 135 V CB -0.493 31.392 31.823 0.103 0.000 0.714 135 V HN 0.869 nan 8.190 nan 0.000 0.487 136 Q N 1.363 121.124 119.800 -0.066 0.000 2.297 136 Q HA -0.112 4.228 4.340 -0.000 0.000 0.208 136 Q C 2.126 177.783 176.000 -0.572 0.000 0.981 136 Q CA 1.838 57.457 55.803 -0.307 0.000 0.876 136 Q CB -0.608 27.911 28.738 -0.365 0.000 0.921 136 Q HN 0.738 nan 8.270 nan 0.000 0.446 137 G N -0.592 108.028 108.800 -0.299 0.000 2.448 137 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 137 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 137 G C 0.683 175.516 174.900 -0.111 0.000 1.127 137 G CA 0.659 45.639 45.100 -0.202 0.000 0.766 137 G HN 0.413 nan 8.290 nan 0.000 0.552 138 Y N 0.157 120.407 120.300 -0.083 0.000 2.314 138 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 138 Y C 2.875 178.771 175.900 -0.006 0.000 1.129 138 Y CA 0.554 58.650 58.100 -0.007 0.000 1.201 138 Y CB -0.193 38.294 38.460 0.044 0.000 0.999 138 Y HN 0.065 nan 8.280 nan 0.000 0.541 139 V N -0.620 119.333 119.914 0.065 0.000 2.453 139 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 139 V C 2.011 178.199 176.094 0.157 0.000 1.048 139 V CA 1.541 63.877 62.300 0.060 0.000 1.049 139 V CB -0.820 30.985 31.823 -0.030 0.000 0.672 139 V HN 0.382 nan 8.190 nan 0.000 0.457 140 F N 1.084 121.079 119.950 0.076 0.000 2.126 140 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 140 F C 2.539 178.354 175.800 0.024 0.000 1.096 140 F CA 0.993 59.019 58.000 0.042 0.000 1.255 140 F CB -0.917 38.101 39.000 0.029 0.000 0.997 140 F HN 0.299 nan 8.300 nan 0.000 0.479 141 G N 0.376 109.289 108.800 0.189 0.000 2.459 141 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 141 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 141 G C 1.690 176.640 174.900 0.084 0.000 1.183 141 G CA 1.205 46.363 45.100 0.096 0.000 0.776 141 G HN 0.215 nan 8.290 nan 0.000 0.552 142 V N 0.782 120.760 119.914 0.107 0.000 2.287 142 V HA -0.212 3.907 4.120 -0.000 0.000 0.248 142 V C 2.717 178.823 176.094 0.021 0.000 1.053 142 V CA 2.404 64.752 62.300 0.079 0.000 1.027 142 V CB -0.589 31.303 31.823 0.115 0.000 0.646 142 V HN 0.494 nan 8.190 nan 0.000 0.447 143 E N -0.411 119.827 120.200 0.063 0.000 2.085 143 E HA -0.285 4.064 4.350 -0.000 0.000 0.194 143 E C 2.422 178.991 176.600 -0.051 0.000 0.994 143 E CA 1.364 57.762 56.400 -0.003 0.000 0.801 143 E CB -0.179 29.597 29.700 0.128 0.000 0.743 143 E HN 0.278 nan 8.360 nan 0.000 0.453 144 R N 0.940 121.443 120.500 0.006 0.000 2.075 144 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 144 R C 2.037 178.320 176.300 -0.029 0.000 1.126 144 R CA 1.091 57.185 56.100 -0.010 0.000 0.963 144 R CB -0.466 29.843 30.300 0.014 0.000 0.858 144 R HN 0.133 nan 8.270 nan 0.000 0.435 145 I N 0.649 121.206 120.570 -0.023 0.000 2.208 145 I HA -0.203 3.966 4.170 -0.000 0.000 0.245 145 I C 2.198 178.278 176.117 -0.060 0.000 1.097 145 I CA 1.666 62.952 61.300 -0.023 0.000 1.363 145 I CB -1.584 36.416 38.000 -0.000 0.000 1.051 145 I HN 0.234 nan 8.210 nan 0.000 0.413 146 A N 0.825 123.562 122.820 -0.137 0.000 1.902 146 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 146 A C 2.575 180.073 177.584 -0.143 0.000 1.181 146 A CA 2.003 53.904 52.037 -0.225 0.000 0.623 146 A CB -0.751 17.855 19.000 -0.658 0.000 0.818 146 A HN 0.422 nan 8.150 nan 0.000 0.443 147 A N -0.369 122.382 122.820 -0.115 0.000 1.898 147 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 147 A C 2.144 179.711 177.584 -0.028 0.000 1.181 147 A CA 1.468 53.473 52.037 -0.052 0.000 0.620 147 A CB -0.526 18.453 19.000 -0.036 0.000 0.819 147 A HN 0.468 nan 8.150 nan 0.000 0.442 148 L N -1.100 120.107 121.223 -0.026 0.000 2.179 148 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 148 L C 2.946 179.812 176.870 -0.006 0.000 1.096 148 L CA 0.826 55.660 54.840 -0.011 0.000 0.779 148 L CB -0.396 41.660 42.059 -0.006 0.000 0.922 148 L HN 0.418 nan 8.230 nan 0.000 0.443 149 A N 0.264 123.077 122.820 -0.011 0.000 2.016 149 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 149 A C 1.605 179.190 177.584 0.002 0.000 1.162 149 A CA 0.816 52.852 52.037 -0.001 0.000 0.662 149 A CB -0.914 18.086 19.000 -0.000 0.000 0.812 149 A HN 0.351 nan 8.150 nan 0.000 0.450 150 G N 0.000 108.798 108.800 -0.003 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.104 45.100 0.007 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925