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 3dhr_1_B DATA FIRST_RESID 2 DATA SEQUENCE HWSAEEKQLI TSIWGKVNVA DCGAEALARL LIVYPWTQRF FSSFGNLSSA DATA SEQUENCE TAISGNPNVK AHGKKVLTSF GDAVKNLDNI KGTFAQLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGDILV IILAAHFGKD FTPECQAAWQ KLVRVVAHAL ARKYH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.024 175.328 -0.506 0.000 0.993 2 H CA 0.000 55.828 56.048 -0.366 0.000 1.023 2 H CB 0.000 29.470 29.762 -0.487 0.000 1.292 3 W N 2.212 123.512 121.300 0.001 0.000 2.551 3 W HA 0.640 5.300 4.660 -0.000 0.000 0.330 3 W C 0.313 176.813 176.519 -0.032 0.000 1.063 3 W CA -0.868 56.465 57.345 -0.021 0.000 1.222 3 W CB 1.547 30.979 29.460 -0.045 0.000 1.349 3 W HN 0.104 nan 8.180 nan 0.000 0.536 4 S N 0.815 116.646 115.700 0.219 0.000 2.718 4 S HA 0.777 5.247 4.470 -0.000 0.000 0.300 4 S C 0.364 175.028 174.600 0.107 0.000 1.117 4 S CA -0.323 57.946 58.200 0.116 0.000 1.002 4 S CB 1.786 65.026 63.200 0.066 0.000 1.092 4 S HN 0.652 nan 8.310 nan 0.000 0.542 5 A N -0.242 122.611 122.820 0.054 0.000 2.238 5 A HA 0.271 4.590 4.320 -0.000 0.000 0.210 5 A C 1.799 179.396 177.584 0.022 0.000 1.179 5 A CA 0.360 52.416 52.037 0.031 0.000 0.827 5 A CB -0.677 18.333 19.000 0.017 0.000 0.856 5 A HN 0.932 nan 8.150 nan 0.000 0.488 6 E N 0.185 120.404 120.200 0.033 0.000 2.072 6 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 6 E C 1.744 178.356 176.600 0.020 0.000 0.982 6 E CA 1.173 57.586 56.400 0.021 0.000 0.803 6 E CB 0.000 29.713 29.700 0.021 0.000 0.755 6 E HN 0.730 nan 8.360 nan 0.000 0.453 7 E N 0.370 120.602 120.200 0.054 0.000 2.072 7 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 7 E C 2.039 178.619 176.600 -0.034 0.000 0.985 7 E CA 0.735 57.175 56.400 0.067 0.000 0.801 7 E CB 0.092 29.939 29.700 0.245 0.000 0.750 7 E HN 0.080 nan 8.360 nan 0.000 0.452 8 K N 0.559 120.934 120.400 -0.041 0.000 2.103 8 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 8 K C 2.249 178.776 176.600 -0.122 0.000 1.048 8 K CA 1.226 57.420 56.287 -0.156 0.000 0.930 8 K CB -0.056 32.375 32.500 -0.114 0.000 0.716 8 K HN -0.018 nan 8.250 nan 0.000 0.444 9 Q N 1.174 120.939 119.800 -0.059 0.000 2.083 9 Q HA -0.036 4.303 4.340 -0.000 0.000 0.198 9 Q C 1.875 177.862 176.000 -0.021 0.000 0.969 9 Q CA 1.231 57.016 55.803 -0.030 0.000 0.838 9 Q CB -0.102 28.630 28.738 -0.009 0.000 0.900 9 Q HN 0.259 nan 8.270 nan 0.000 0.436 10 L N -0.436 120.769 121.223 -0.031 0.000 2.093 10 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 10 L C 2.214 179.092 176.870 0.015 0.000 1.085 10 L CA 0.847 55.685 54.840 -0.003 0.000 0.755 10 L CB -0.341 41.710 42.059 -0.013 0.000 0.904 10 L HN 0.257 nan 8.230 nan 0.000 0.435 11 I N -0.833 119.634 120.570 -0.172 0.000 2.233 11 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 11 I C 2.488 178.596 176.117 -0.016 0.000 1.093 11 I CA 1.360 62.438 61.300 -0.372 0.000 1.380 11 I CB -0.427 37.127 38.000 -0.743 0.000 1.067 11 I HN 0.170 nan 8.210 nan 0.000 0.413 12 T N 0.284 114.816 114.554 -0.037 0.000 2.746 12 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 12 T C 2.101 176.890 174.700 0.149 0.000 1.039 12 T CA 1.828 63.969 62.100 0.068 0.000 1.142 12 T CB -0.337 68.532 68.868 0.002 0.000 0.866 12 T HN 0.525 nan 8.240 nan 0.000 0.444 13 S N 1.624 117.386 115.700 0.103 0.000 2.368 13 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 13 S C 2.072 176.730 174.600 0.097 0.000 1.029 13 S CA 0.614 58.868 58.200 0.090 0.000 0.988 13 S CB -0.570 62.662 63.200 0.055 0.000 0.838 13 S HN 0.285 nan 8.310 nan 0.000 0.462 14 I N 0.684 121.332 120.570 0.129 0.000 2.163 14 I HA -0.101 4.068 4.170 -0.000 0.000 0.240 14 I C 2.397 178.611 176.117 0.162 0.000 1.081 14 I CA 1.184 62.470 61.300 -0.024 0.000 1.353 14 I CB -1.451 36.602 38.000 0.089 0.000 1.054 14 I HN 0.558 nan 8.210 nan 0.000 0.407 15 W N 2.114 123.555 121.300 0.235 0.000 2.350 15 W HA -0.163 4.497 4.660 -0.001 0.000 0.289 15 W C 2.104 178.708 176.519 0.143 0.000 1.215 15 W CA 1.428 58.916 57.345 0.238 0.000 1.236 15 W CB -0.258 29.366 29.460 0.274 0.000 1.130 15 W HN 0.198 nan 8.180 nan 0.000 0.541 16 G N 0.521 109.412 108.800 0.151 0.000 2.535 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 16 G C 1.388 176.283 174.900 -0.009 0.000 1.122 16 G CA 0.606 45.731 45.100 0.042 0.000 0.769 16 G HN 0.288 nan 8.290 nan 0.000 0.549 17 K N -0.502 119.920 120.400 0.036 0.000 2.374 17 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 17 K C -0.146 176.481 176.600 0.046 0.000 1.040 17 K CA -0.234 56.115 56.287 0.104 0.000 1.085 17 K CB 1.599 34.295 32.500 0.326 0.000 0.873 17 K HN 0.079 nan 8.250 nan 0.000 0.539 18 V N 2.988 122.824 119.914 -0.131 0.000 2.408 18 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 18 V C -0.078 175.772 176.094 -0.407 0.000 1.047 18 V CA -0.784 61.343 62.300 -0.288 0.000 0.937 18 V CB 0.612 32.142 31.823 -0.488 0.000 0.999 18 V HN 0.212 nan 8.190 nan 0.000 0.472 19 N N 4.553 123.072 118.700 -0.301 0.000 2.400 19 N HA 0.044 4.784 4.740 -0.000 0.000 0.267 19 N C 1.055 176.413 175.510 -0.253 0.000 1.208 19 N CA -0.008 52.895 53.050 -0.246 0.000 0.951 19 N CB 1.330 39.709 38.487 -0.180 0.000 1.227 19 N HN 0.509 nan 8.380 nan 0.000 0.488 20 V N 2.196 121.966 119.914 -0.239 0.000 2.568 20 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 20 V C 1.910 177.963 176.094 -0.068 0.000 1.072 20 V CA 1.900 64.115 62.300 -0.140 0.000 1.084 20 V CB -1.366 30.431 31.823 -0.043 0.000 0.676 20 V HN 0.569 nan 8.190 nan 0.000 0.469 21 A N 0.586 123.362 122.820 -0.074 0.000 1.854 21 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 21 A C 2.084 179.633 177.584 -0.057 0.000 1.192 21 A CA 1.856 53.864 52.037 -0.048 0.000 0.611 21 A CB -0.800 18.174 19.000 -0.043 0.000 0.832 21 A HN 0.553 nan 8.150 nan 0.000 0.442 22 D N -0.631 119.717 120.400 -0.086 0.000 2.103 22 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 22 D C 1.926 178.162 176.300 -0.106 0.000 0.978 22 D CA 1.482 55.434 54.000 -0.079 0.000 0.829 22 D CB -0.456 40.299 40.800 -0.075 0.000 0.981 22 D HN 0.356 nan 8.370 nan 0.000 0.464 23 C N 0.008 119.188 119.300 -0.199 0.000 2.435 23 C HA 0.123 4.583 4.460 -0.000 0.000 0.279 23 C C 2.646 177.572 174.990 -0.107 0.000 1.321 23 C CA 0.813 59.689 59.018 -0.236 0.000 1.752 23 C CB -1.144 26.387 27.740 -0.347 0.000 1.959 23 C HN 0.501 nan 8.230 nan 0.000 0.500 24 G N 0.459 109.224 108.800 -0.059 0.000 2.404 24 G HA2 0.010 3.970 3.960 -0.000 0.000 0.215 24 G HA3 0.010 3.970 3.960 -0.000 0.000 0.215 24 G C 1.891 176.792 174.900 0.002 0.000 1.174 24 G CA 0.943 46.042 45.100 -0.001 0.000 0.780 24 G HN 0.575 nan 8.290 nan 0.000 0.537 25 A N 0.767 123.581 122.820 -0.010 0.000 1.877 25 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 25 A C 2.152 179.734 177.584 -0.004 0.000 1.186 25 A CA 2.099 54.135 52.037 -0.002 0.000 0.620 25 A CB -0.522 18.473 19.000 -0.010 0.000 0.822 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 E N -0.281 119.912 120.200 -0.011 0.000 2.110 26 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 26 E C 2.147 178.741 176.600 -0.009 0.000 0.988 26 E CA 0.969 57.366 56.400 -0.006 0.000 0.804 26 E CB -0.257 29.453 29.700 0.017 0.000 0.745 26 E HN 0.548 nan 8.360 nan 0.000 0.458 27 A N 0.977 123.789 122.820 -0.013 0.000 1.865 27 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 27 A C 2.152 179.747 177.584 0.018 0.000 1.191 27 A CA 1.452 53.488 52.037 -0.002 0.000 0.623 27 A CB -0.799 18.199 19.000 -0.003 0.000 0.826 27 A HN 0.372 nan 8.150 nan 0.000 0.444 28 L N -0.599 120.636 121.223 0.021 0.000 2.093 28 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 28 L C 2.774 179.631 176.870 -0.021 0.000 1.085 28 L CA 1.823 56.667 54.840 0.005 0.000 0.755 28 L CB -0.539 41.525 42.059 0.007 0.000 0.904 28 L HN 0.379 nan 8.230 nan 0.000 0.435 29 A N -0.327 122.486 122.820 -0.012 0.000 1.865 29 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 29 A C 2.412 179.979 177.584 -0.029 0.000 1.191 29 A CA 1.981 54.007 52.037 -0.017 0.000 0.623 29 A CB -0.586 18.407 19.000 -0.012 0.000 0.826 29 A HN 0.455 nan 8.150 nan 0.000 0.444 30 R N -1.218 119.265 120.500 -0.028 0.000 2.096 30 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 30 R C 2.157 178.426 176.300 -0.052 0.000 1.127 30 R CA 1.398 57.471 56.100 -0.047 0.000 0.968 30 R CB -0.587 29.691 30.300 -0.037 0.000 0.861 30 R HN 0.519 nan 8.270 nan 0.000 0.440 31 L N 1.117 122.343 121.223 0.005 0.000 1.989 31 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 31 L C 1.968 178.830 176.870 -0.013 0.000 1.071 31 L CA 1.744 56.620 54.840 0.060 0.000 0.749 31 L CB -0.275 41.840 42.059 0.093 0.000 0.890 31 L HN 0.132 nan 8.230 nan 0.000 0.431 32 L N -1.225 119.979 121.223 -0.031 0.000 2.201 32 L HA -0.164 4.175 4.340 -0.000 0.000 0.212 32 L C 2.317 179.146 176.870 -0.069 0.000 1.105 32 L CA 1.024 55.842 54.840 -0.037 0.000 0.775 32 L CB -0.385 41.663 42.059 -0.019 0.000 0.913 32 L HN 0.314 nan 8.230 nan 0.000 0.440 33 I N -1.464 119.054 120.570 -0.087 0.000 2.429 33 I HA -0.133 4.037 4.170 -0.000 0.000 0.247 33 I C 2.256 178.268 176.117 -0.175 0.000 1.099 33 I CA 0.471 61.712 61.300 -0.100 0.000 1.422 33 I CB 0.025 37.978 38.000 -0.078 0.000 1.112 33 I HN -0.078 nan 8.210 nan 0.000 0.430 34 V N -0.330 119.415 119.914 -0.280 0.000 2.379 34 V HA -0.184 3.935 4.120 -0.000 0.000 0.245 34 V C 0.212 175.874 176.094 -0.720 0.000 1.044 34 V CA 1.341 63.324 62.300 -0.527 0.000 1.036 34 V CB -0.586 30.798 31.823 -0.731 0.000 0.664 34 V HN 0.302 nan 8.190 nan 0.000 0.453 35 Y N -0.434 119.661 120.300 -0.341 0.000 2.863 35 Y HA 0.413 4.963 4.550 -0.001 0.000 0.348 35 Y C -2.026 173.373 175.900 -0.834 0.000 1.028 35 Y CA -2.953 54.644 58.100 -0.837 0.000 1.213 35 Y CB 0.436 38.247 38.460 -1.081 0.000 1.120 35 Y HN 0.193 nan 8.280 nan 0.000 0.598 36 P HA -0.137 nan 4.420 nan 0.000 0.225 36 P C 1.134 178.450 177.300 0.026 0.000 1.148 36 P CA 1.199 64.251 63.100 -0.080 0.000 0.779 36 P CB -0.069 31.652 31.700 0.035 0.000 0.780 37 W N 0.045 121.432 121.300 0.146 0.000 2.465 37 W HA -0.074 4.586 4.660 -0.001 0.000 0.268 37 W C 1.474 178.095 176.519 0.169 0.000 1.242 37 W CA 1.410 58.824 57.345 0.114 0.000 1.248 37 W CB -2.414 27.105 29.460 0.099 0.000 1.118 37 W HN -0.087 nan 8.180 nan 0.000 0.587 38 T N -1.636 112.871 114.554 -0.078 0.000 3.007 38 T HA -0.189 4.160 4.350 -0.000 0.000 0.270 38 T C 1.553 176.471 174.700 0.364 0.000 1.107 38 T CA 1.568 63.817 62.100 0.249 0.000 1.118 38 T CB -0.550 68.378 68.868 0.100 0.000 0.889 38 T HN 0.457 nan 8.240 nan 0.000 0.506 39 Q N 0.568 120.485 119.800 0.196 0.000 2.170 39 Q HA -0.059 4.280 4.340 -0.000 0.000 0.203 39 Q C 2.521 178.589 176.000 0.113 0.000 0.976 39 Q CA 1.121 57.033 55.803 0.182 0.000 0.858 39 Q CB -0.266 28.533 28.738 0.102 0.000 0.907 39 Q HN 0.569 nan 8.270 nan 0.000 0.433 40 R N 0.224 120.732 120.500 0.014 0.000 2.103 40 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 40 R C 1.591 177.723 176.300 -0.280 0.000 1.142 40 R CA 1.585 57.584 56.100 -0.168 0.000 0.960 40 R CB -0.179 29.936 30.300 -0.307 0.000 0.858 40 R HN 0.219 nan 8.270 nan 0.000 0.439 41 F N -0.890 118.970 119.950 -0.151 0.000 2.407 41 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 41 F C 0.898 176.254 175.800 -0.741 0.000 1.097 41 F CA 0.754 58.487 58.000 -0.443 0.000 1.422 41 F CB 0.138 38.775 39.000 -0.604 0.000 1.067 41 F HN -0.043 nan 8.300 nan 0.000 0.539 42 F N -0.909 118.964 119.950 -0.128 0.000 2.855 42 F HA 0.178 4.704 4.527 -0.000 0.000 0.317 42 F C 1.844 177.483 175.800 -0.269 0.000 1.169 42 F CA -0.371 57.332 58.000 -0.494 0.000 1.299 42 F CB -0.740 37.754 39.000 -0.844 0.000 0.962 42 F HN -0.139 nan 8.300 nan 0.000 0.506 43 S N -0.569 115.127 115.700 -0.008 0.000 2.383 43 S HA -0.227 4.242 4.470 -0.000 0.000 0.229 43 S C 2.136 176.800 174.600 0.107 0.000 1.030 43 S CA 1.499 59.727 58.200 0.047 0.000 1.002 43 S CB -0.850 62.354 63.200 0.006 0.000 0.829 43 S HN 0.423 nan 8.310 nan 0.000 0.467 44 S N 0.462 116.236 115.700 0.124 0.000 2.547 44 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 44 S C 1.262 176.066 174.600 0.340 0.000 0.980 44 S CA 0.154 58.468 58.200 0.191 0.000 0.941 44 S CB -0.812 62.489 63.200 0.169 0.000 0.763 44 S HN 0.372 nan 8.310 nan 0.000 0.532 45 F N 2.791 122.800 119.950 0.098 0.000 2.293 45 F HA 0.314 4.841 4.527 -0.000 0.000 0.300 45 F C 2.009 177.843 175.800 0.056 0.000 1.086 45 F CA 0.052 58.103 58.000 0.084 0.000 1.375 45 F CB -0.886 38.175 39.000 0.102 0.000 1.045 45 F HN 0.535 nan 8.300 nan 0.000 0.516 46 G N -0.308 108.632 108.800 0.234 0.000 2.348 46 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.199 46 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.199 46 G C -0.564 174.400 174.900 0.107 0.000 1.235 46 G CA -0.394 44.783 45.100 0.129 0.000 1.264 46 G HN 0.196 nan 8.290 nan 0.000 0.543 47 N N 1.678 120.425 118.700 0.077 0.000 2.400 47 N HA 0.436 5.176 4.740 -0.000 0.000 0.267 47 N C 0.618 176.168 175.510 0.067 0.000 1.208 47 N CA 0.150 53.236 53.050 0.060 0.000 0.951 47 N CB -0.199 38.312 38.487 0.040 0.000 1.227 47 N HN 0.511 nan 8.380 nan 0.000 0.488 48 L N 2.180 123.444 121.223 0.068 0.000 3.288 48 L HA 0.214 4.553 4.340 -0.000 0.000 0.293 48 L C 1.244 178.141 176.870 0.045 0.000 1.294 48 L CA -0.166 54.712 54.840 0.064 0.000 1.006 48 L CB 0.164 42.275 42.059 0.086 0.000 1.407 48 L HN 0.366 nan 8.230 nan 0.000 0.592 49 S N -0.119 115.603 115.700 0.036 0.000 2.383 49 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 49 S C 1.034 175.646 174.600 0.020 0.000 1.026 49 S CA 1.092 59.309 58.200 0.028 0.000 0.981 49 S CB 0.018 63.233 63.200 0.024 0.000 0.818 49 S HN 0.631 nan 8.310 nan 0.000 0.472 50 S N -0.470 115.240 115.700 0.017 0.000 2.704 50 S HA 0.821 5.291 4.470 -0.000 0.000 0.296 50 S C 0.797 175.399 174.600 0.004 0.000 1.138 50 S CA -0.382 57.823 58.200 0.008 0.000 0.875 50 S CB 1.507 64.710 63.200 0.005 0.000 1.151 50 S HN 0.136 nan 8.310 nan 0.000 0.500 51 A N 1.167 123.984 122.820 -0.005 0.000 1.933 51 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 51 A C 2.248 179.827 177.584 -0.009 0.000 1.175 51 A CA 2.324 54.354 52.037 -0.012 0.000 0.628 51 A CB -1.945 17.043 19.000 -0.021 0.000 0.814 51 A HN 1.206 nan 8.150 nan 0.000 0.444 52 T N -1.845 112.705 114.554 -0.007 0.000 2.821 52 T HA 0.061 4.410 4.350 -0.000 0.000 0.267 52 T C 1.966 176.666 174.700 -0.001 0.000 1.046 52 T CA 1.568 63.664 62.100 -0.006 0.000 1.139 52 T CB -0.594 68.270 68.868 -0.006 0.000 0.871 52 T HN 0.541 nan 8.240 nan 0.000 0.454 53 A N 1.422 124.245 122.820 0.005 0.000 1.898 53 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 53 A C 2.378 179.973 177.584 0.019 0.000 1.181 53 A CA 1.163 53.207 52.037 0.013 0.000 0.620 53 A CB -0.805 18.206 19.000 0.019 0.000 0.819 53 A HN 0.557 nan 8.150 nan 0.000 0.442 54 I N -0.340 120.241 120.570 0.019 0.000 2.179 54 I HA -0.215 3.954 4.170 -0.000 0.000 0.242 54 I C 2.669 178.796 176.117 0.015 0.000 1.088 54 I CA 1.466 62.782 61.300 0.026 0.000 1.357 54 I CB -0.239 37.771 38.000 0.017 0.000 1.051 54 I HN 0.209 nan 8.210 nan 0.000 0.409 55 S N 0.437 116.139 115.700 0.002 0.000 2.382 55 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 55 S C 1.915 176.512 174.600 -0.005 0.000 1.027 55 S CA 1.448 59.645 58.200 -0.005 0.000 0.991 55 S CB -0.467 62.726 63.200 -0.012 0.000 0.823 55 S HN 0.653 nan 8.310 nan 0.000 0.469 56 G N 1.163 109.960 108.800 -0.004 0.000 3.042 56 G HA2 0.016 3.975 3.960 -0.000 0.000 0.212 56 G HA3 0.016 3.975 3.960 -0.000 0.000 0.212 56 G C 0.353 175.247 174.900 -0.010 0.000 1.166 56 G CA -0.404 44.691 45.100 -0.008 0.000 0.767 56 G HN 0.343 nan 8.290 nan 0.000 0.546 57 N N 1.605 120.303 118.700 -0.004 0.000 2.440 57 N HA 0.055 4.795 4.740 -0.000 0.000 0.265 57 N C -1.074 174.409 175.510 -0.046 0.000 1.239 57 N CA -1.206 51.837 53.050 -0.011 0.000 0.909 57 N CB 2.029 40.529 38.487 0.022 0.000 1.066 57 N HN -0.006 nan 8.380 nan 0.000 0.474 58 P HA -0.115 nan 4.420 nan 0.000 0.218 58 P C 0.665 177.875 177.300 -0.150 0.000 1.149 58 P CA 1.132 64.181 63.100 -0.084 0.000 0.817 58 P CB 0.435 32.093 31.700 -0.071 0.000 0.785 59 N N -0.300 118.238 118.700 -0.271 0.000 2.270 59 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 59 N C 1.877 177.038 175.510 -0.582 0.000 1.016 59 N CA 0.784 53.482 53.050 -0.586 0.000 0.870 59 N CB -0.510 37.359 38.487 -1.029 0.000 0.979 59 N HN 0.034 nan 8.380 nan 0.000 0.431 60 V N 2.135 121.900 119.914 -0.247 0.000 2.261 60 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 60 V C 2.285 178.404 176.094 0.041 0.000 1.047 60 V CA 1.539 63.869 62.300 0.050 0.000 1.015 60 V CB -0.351 31.523 31.823 0.085 0.000 0.642 60 V HN 0.267 nan 8.190 nan 0.000 0.446 61 K N 0.218 120.611 120.400 -0.011 0.000 2.063 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 61 K C 2.273 178.876 176.600 0.006 0.000 1.048 61 K CA 1.582 57.867 56.287 -0.004 0.000 0.928 61 K CB -0.429 32.059 32.500 -0.021 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.442 62 A N 0.689 123.501 122.820 -0.013 0.000 1.930 62 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 62 A C 1.923 179.551 177.584 0.074 0.000 1.175 62 A CA 1.646 53.688 52.037 0.007 0.000 0.627 62 A CB -0.589 18.394 19.000 -0.028 0.000 0.815 62 A HN 0.374 nan 8.150 nan 0.000 0.443 63 H N -0.665 118.421 119.070 0.027 0.000 2.403 63 H HA 0.100 4.656 4.556 -0.000 0.000 0.298 63 H C 2.146 177.555 175.328 0.134 0.000 1.059 63 H CA 1.527 57.661 56.048 0.143 0.000 1.363 63 H CB -0.435 29.524 29.762 0.329 0.000 1.410 63 H HN 0.324 nan 8.280 nan 0.000 0.528 64 G N 0.752 109.603 108.800 0.085 0.000 2.446 64 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.217 64 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.217 64 G C 1.695 176.603 174.900 0.014 0.000 1.168 64 G CA 0.918 46.037 45.100 0.032 0.000 0.771 64 G HN 0.457 nan 8.290 nan 0.000 0.551 65 K N 0.486 120.896 120.400 0.017 0.000 2.074 65 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 65 K C 2.412 179.036 176.600 0.039 0.000 1.048 65 K CA 1.674 57.977 56.287 0.026 0.000 0.926 65 K CB -0.214 32.296 32.500 0.016 0.000 0.713 65 K HN 0.287 nan 8.250 nan 0.000 0.444 66 K N 0.243 120.639 120.400 -0.006 0.000 2.148 66 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 66 K C 1.885 178.485 176.600 -0.001 0.000 1.050 66 K CA 1.049 57.328 56.287 -0.013 0.000 0.942 66 K CB 0.160 32.633 32.500 -0.044 0.000 0.724 66 K HN 0.026 nan 8.250 nan 0.000 0.446 67 V N 1.191 121.078 119.914 -0.046 0.000 2.358 67 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 67 V C 2.095 178.370 176.094 0.302 0.000 1.047 67 V CA 1.286 63.641 62.300 0.091 0.000 1.035 67 V CB -0.239 31.634 31.823 0.084 0.000 0.658 67 V HN 0.240 nan 8.190 nan 0.000 0.452 68 L N 0.514 121.911 121.223 0.289 0.000 2.179 68 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 68 L C 2.752 179.926 176.870 0.507 0.000 1.096 68 L CA 2.221 57.330 54.840 0.448 0.000 0.779 68 L CB -0.894 41.369 42.059 0.341 0.000 0.922 68 L HN 0.607 nan 8.230 nan 0.000 0.443 69 T N -4.046 110.702 114.554 0.323 0.000 2.867 69 T HA -0.155 4.194 4.350 -0.000 0.000 0.268 69 T C 2.013 176.833 174.700 0.201 0.000 1.057 69 T CA 1.230 63.499 62.100 0.282 0.000 1.136 69 T CB -0.622 68.342 68.868 0.160 0.000 0.874 69 T HN 0.408 nan 8.240 nan 0.000 0.466 70 S N 0.644 116.439 115.700 0.159 0.000 2.406 70 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 70 S C 1.698 176.365 174.600 0.112 0.000 1.020 70 S CA 0.150 58.375 58.200 0.042 0.000 0.965 70 S CB -0.997 62.220 63.200 0.029 0.000 0.798 70 S HN 0.392 nan 8.310 nan 0.000 0.488 71 F N 2.914 122.959 119.950 0.158 0.000 2.216 71 F HA 0.158 4.685 4.527 -0.001 0.000 0.300 71 F C 2.668 178.284 175.800 -0.307 0.000 1.085 71 F CA 0.862 58.879 58.000 0.028 0.000 1.326 71 F CB -0.919 38.090 39.000 0.015 0.000 1.027 71 F HN 0.381 nan 8.300 nan 0.000 0.497 72 G N -0.771 107.989 108.800 -0.065 0.000 2.432 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 72 G C 1.396 176.220 174.900 -0.126 0.000 1.135 72 G CA 1.025 46.018 45.100 -0.179 0.000 0.767 72 G HN 0.224 nan 8.290 nan 0.000 0.550 73 D N 0.707 121.064 120.400 -0.071 0.000 2.224 73 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 73 D C 2.710 178.938 176.300 -0.121 0.000 0.965 73 D CA 0.913 54.840 54.000 -0.121 0.000 0.852 73 D CB -0.036 40.636 40.800 -0.214 0.000 0.947 73 D HN 0.330 nan 8.370 nan 0.000 0.494 74 A N 0.466 123.254 122.820 -0.053 0.000 1.968 74 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 74 A C 2.427 179.892 177.584 -0.198 0.000 1.169 74 A CA 0.614 52.651 52.037 -0.001 0.000 0.638 74 A CB -0.392 18.672 19.000 0.107 0.000 0.812 74 A HN 0.119 nan 8.150 nan 0.000 0.446 75 V N 0.249 119.969 119.914 -0.322 0.000 2.515 75 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 75 V C 2.282 178.212 176.094 -0.274 0.000 1.058 75 V CA 2.273 64.323 62.300 -0.416 0.000 1.064 75 V CB -0.633 30.813 31.823 -0.628 0.000 0.675 75 V HN 0.550 nan 8.190 nan 0.000 0.461 76 K N 0.201 120.490 120.400 -0.185 0.000 2.243 76 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 76 K C 0.581 177.111 176.600 -0.117 0.000 1.051 76 K CA 0.681 56.898 56.287 -0.117 0.000 0.970 76 K CB 0.042 32.502 32.500 -0.068 0.000 0.755 76 K HN 0.390 nan 8.250 nan 0.000 0.465 77 N N 1.136 119.763 118.700 -0.122 0.000 2.660 77 N HA 0.144 4.884 4.740 -0.000 0.000 0.316 77 N C 0.549 176.007 175.510 -0.086 0.000 1.774 77 N CA 0.028 53.026 53.050 -0.086 0.000 0.946 77 N CB 0.811 39.264 38.487 -0.057 0.000 1.322 77 N HN 0.034 nan 8.380 nan 0.000 0.492 78 L N -0.131 120.977 121.223 -0.192 0.000 2.127 78 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 78 L C 1.391 178.276 176.870 0.024 0.000 1.089 78 L CA 1.273 55.933 54.840 -0.300 0.000 0.757 78 L CB 0.022 41.595 42.059 -0.809 0.000 0.899 78 L HN 0.120 nan 8.230 nan 0.000 0.434 79 D N -0.856 119.569 120.400 0.042 0.000 2.323 79 D HA -0.076 4.564 4.640 -0.000 0.000 0.209 79 D C 0.631 176.993 176.300 0.103 0.000 0.973 79 D CA 0.693 54.770 54.000 0.129 0.000 0.874 79 D CB -0.022 40.813 40.800 0.058 0.000 0.930 79 D HN 0.216 nan 8.370 nan 0.000 0.521 80 N N 0.485 119.229 118.700 0.074 0.000 2.679 80 N HA 0.177 4.917 4.740 -0.000 0.000 0.302 80 N C 0.608 176.171 175.510 0.088 0.000 1.941 80 N CA -0.069 53.023 53.050 0.069 0.000 0.875 80 N CB 0.106 38.610 38.487 0.028 0.000 1.278 80 N HN -0.098 nan 8.380 nan 0.000 0.490 81 I N 0.141 120.798 120.570 0.145 0.000 2.406 81 I HA -0.112 4.058 4.170 -0.000 0.000 0.249 81 I C 1.935 178.184 176.117 0.220 0.000 1.122 81 I CA 0.698 62.118 61.300 0.200 0.000 1.431 81 I CB 0.126 38.244 38.000 0.195 0.000 1.087 81 I HN 0.280 nan 8.210 nan 0.000 0.424 82 K N 0.705 121.202 120.400 0.160 0.000 2.103 82 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 82 K C 2.095 178.754 176.600 0.099 0.000 1.048 82 K CA 1.541 57.905 56.287 0.128 0.000 0.930 82 K CB -0.401 32.170 32.500 0.118 0.000 0.716 82 K HN 0.437 nan 8.250 nan 0.000 0.444 83 G N 0.142 108.987 108.800 0.075 0.000 2.430 83 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 83 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 83 G C 1.410 176.311 174.900 0.001 0.000 1.146 83 G CA 0.808 45.928 45.100 0.033 0.000 0.793 83 G HN 0.192 nan 8.290 nan 0.000 0.537 84 T N 0.885 115.437 114.554 -0.004 0.000 2.746 84 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 84 T C 1.417 175.955 174.700 -0.270 0.000 1.039 84 T CA 0.686 62.696 62.100 -0.150 0.000 1.142 84 T CB -0.261 68.485 68.868 -0.204 0.000 0.866 84 T HN 0.230 nan 8.240 nan 0.000 0.444 85 F N 0.750 120.649 119.950 -0.085 0.000 2.660 85 F HA 0.528 5.055 4.527 -0.000 0.000 0.297 85 F C 1.884 177.628 175.800 -0.093 0.000 1.132 85 F CA -0.717 57.218 58.000 -0.109 0.000 1.372 85 F CB -0.299 38.604 39.000 -0.162 0.000 1.003 85 F HN 0.097 nan 8.300 nan 0.000 0.524 86 A N -0.255 122.587 122.820 0.036 0.000 1.898 86 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 86 A C 2.155 179.730 177.584 -0.016 0.000 1.181 86 A CA 1.421 53.462 52.037 0.006 0.000 0.620 86 A CB -0.332 18.663 19.000 -0.008 0.000 0.819 86 A HN 0.413 nan 8.150 nan 0.000 0.442 87 Q N -0.598 119.184 119.800 -0.030 0.000 2.096 87 Q HA 0.063 4.403 4.340 -0.000 0.000 0.197 87 Q C 2.037 178.021 176.000 -0.027 0.000 0.964 87 Q CA 1.022 56.802 55.803 -0.039 0.000 0.838 87 Q CB -0.214 28.493 28.738 -0.051 0.000 0.906 87 Q HN 0.639 nan 8.270 nan 0.000 0.444 88 L N 0.066 121.295 121.223 0.010 0.000 2.131 88 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 88 L C 2.567 179.542 176.870 0.175 0.000 1.092 88 L CA 0.818 55.718 54.840 0.099 0.000 0.759 88 L CB -0.382 41.798 42.059 0.203 0.000 0.903 88 L HN 0.219 nan 8.230 nan 0.000 0.435 89 S N -0.263 115.480 115.700 0.071 0.000 2.368 89 S HA -0.266 4.203 4.470 -0.000 0.000 0.225 89 S C 1.943 176.499 174.600 -0.073 0.000 1.030 89 S CA 1.702 59.893 58.200 -0.015 0.000 0.999 89 S CB -0.098 63.063 63.200 -0.066 0.000 0.844 89 S HN 0.448 nan 8.310 nan 0.000 0.459 90 E N -0.237 119.916 120.200 -0.079 0.000 2.204 90 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 90 E C 2.006 178.527 176.600 -0.133 0.000 0.989 90 E CA 0.916 57.248 56.400 -0.113 0.000 0.824 90 E CB -0.137 29.513 29.700 -0.084 0.000 0.756 90 E HN 0.498 nan 8.360 nan 0.000 0.477 91 L N 0.524 121.668 121.223 -0.132 0.000 2.027 91 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 91 L C 2.117 178.835 176.870 -0.254 0.000 1.074 91 L CA 1.811 56.525 54.840 -0.210 0.000 0.745 91 L CB -0.419 41.476 42.059 -0.273 0.000 0.898 91 L HN 0.193 nan 8.230 nan 0.000 0.433 92 H N -1.384 117.640 119.070 -0.077 0.000 2.395 92 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 92 H C 2.259 177.539 175.328 -0.080 0.000 1.070 92 H CA 1.715 57.753 56.048 -0.016 0.000 1.356 92 H CB -0.240 29.596 29.762 0.122 0.000 1.401 92 H HN 0.469 nan 8.280 nan 0.000 0.524 93 C N 0.390 119.599 119.300 -0.153 0.000 2.538 93 C HA -0.002 4.457 4.460 -0.000 0.000 0.281 93 C C 2.101 176.880 174.990 -0.352 0.000 1.320 93 C CA 0.396 59.100 59.018 -0.524 0.000 1.714 93 C CB -0.206 26.902 27.740 -1.054 0.000 2.095 93 C HN 0.496 nan 8.230 nan 0.000 0.497 94 D N 0.442 120.661 120.400 -0.302 0.000 2.277 94 D HA 0.000 4.640 4.640 -0.000 0.000 0.209 94 D C 2.099 178.181 176.300 -0.364 0.000 0.970 94 D CA 0.865 54.718 54.000 -0.245 0.000 0.874 94 D CB -0.218 40.499 40.800 -0.138 0.000 0.982 94 D HN 0.458 nan 8.370 nan 0.000 0.504 95 K N -0.336 119.859 120.400 -0.342 0.000 2.244 95 K HA 0.258 4.578 4.320 -0.000 0.000 0.200 95 K C 1.724 178.134 176.600 -0.317 0.000 1.052 95 K CA 0.233 56.356 56.287 -0.273 0.000 0.980 95 K CB 0.635 33.040 32.500 -0.159 0.000 0.838 95 K HN 0.046 nan 8.250 nan 0.000 0.481 96 L N -0.337 120.704 121.223 -0.302 0.000 2.470 96 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 96 L C -0.307 176.625 176.870 0.105 0.000 1.071 96 L CA -0.036 54.761 54.840 -0.071 0.000 0.850 96 L CB 0.006 42.041 42.059 -0.040 0.000 1.040 96 L HN 0.291 nan 8.230 nan 0.000 0.475 97 H N -0.282 118.897 119.070 0.182 0.000 2.672 97 H HA -0.101 4.454 4.556 -0.000 0.000 0.325 97 H C -0.404 175.104 175.328 0.300 0.000 1.158 97 H CA 0.056 56.259 56.048 0.258 0.000 1.134 97 H CB -2.044 27.841 29.762 0.204 0.000 1.553 97 H HN 0.044 nan 8.280 nan 0.000 0.419 98 V N 1.249 121.305 119.914 0.236 0.000 2.406 98 V HA 0.040 4.160 4.120 -0.000 0.000 0.272 98 V C 1.012 177.059 176.094 -0.078 0.000 1.043 98 V CA -0.368 61.883 62.300 -0.081 0.000 0.915 98 V CB 1.587 33.224 31.823 -0.310 0.000 0.988 98 V HN 0.387 nan 8.190 nan 0.000 0.466 99 D N 6.446 126.772 120.400 -0.124 0.000 2.455 99 D HA 0.116 4.755 4.640 -0.000 0.000 0.241 99 D C -1.442 174.543 176.300 -0.524 0.000 1.138 99 D CA -0.940 52.900 54.000 -0.268 0.000 0.877 99 D CB 1.463 42.173 40.800 -0.150 0.000 1.187 99 D HN 0.278 nan 8.370 nan 0.000 0.451 100 P HA -0.196 nan 4.420 nan 0.000 0.217 100 P C 0.980 178.077 177.300 -0.338 0.000 1.148 100 P CA 0.819 63.627 63.100 -0.486 0.000 0.834 100 P CB 0.177 31.834 31.700 -0.072 0.000 0.783 101 E N -0.632 119.443 120.200 -0.210 0.000 2.160 101 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 101 E C 1.683 178.230 176.600 -0.088 0.000 0.991 101 E CA 0.853 57.196 56.400 -0.095 0.000 0.810 101 E CB -0.663 28.995 29.700 -0.071 0.000 0.742 101 E HN 0.299 nan 8.360 nan 0.000 0.466 102 N N 0.138 118.736 118.700 -0.169 0.000 2.223 102 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 102 N C 1.685 177.195 175.510 -0.001 0.000 1.016 102 N CA 0.745 53.737 53.050 -0.096 0.000 0.863 102 N CB -0.364 38.053 38.487 -0.117 0.000 0.983 102 N HN 0.164 nan 8.380 nan 0.000 0.429 103 F N 1.669 121.626 119.950 0.012 0.000 2.171 103 F HA -0.001 4.526 4.527 -0.001 0.000 0.300 103 F C 2.386 178.215 175.800 0.049 0.000 1.090 103 F CA 0.614 58.620 58.000 0.011 0.000 1.293 103 F CB -0.711 38.279 39.000 -0.018 0.000 1.013 103 F HN -0.027 nan 8.300 nan 0.000 0.486 104 R N 0.177 120.801 120.500 0.207 0.000 2.092 104 R HA -0.087 4.252 4.340 -0.000 0.000 0.231 104 R C 2.238 178.601 176.300 0.104 0.000 1.119 104 R CA 1.122 57.308 56.100 0.144 0.000 0.970 104 R CB -0.713 29.645 30.300 0.096 0.000 0.864 104 R HN 0.321 nan 8.270 nan 0.000 0.440 105 L N 0.385 121.630 121.223 0.037 0.000 2.046 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 105 L C 2.382 179.309 176.870 0.094 0.000 1.077 105 L CA 0.679 55.498 54.840 -0.035 0.000 0.747 105 L CB -0.414 41.447 42.059 -0.331 0.000 0.896 105 L HN 0.165 nan 8.230 nan 0.000 0.432 106 L N 0.307 121.612 121.223 0.136 0.000 2.093 106 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 106 L C 2.349 179.317 176.870 0.162 0.000 1.085 106 L CA 1.927 56.871 54.840 0.174 0.000 0.755 106 L CB -1.095 41.099 42.059 0.225 0.000 0.904 106 L HN 0.128 nan 8.230 nan 0.000 0.435 107 G N -1.034 107.881 108.800 0.192 0.000 2.446 107 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 107 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 107 G C 1.288 176.265 174.900 0.129 0.000 1.168 107 G CA 0.884 46.092 45.100 0.180 0.000 0.771 107 G HN 0.398 nan 8.290 nan 0.000 0.551 108 D N 0.548 121.029 120.400 0.135 0.000 2.117 108 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 108 D C 2.538 178.900 176.300 0.105 0.000 0.987 108 D CA 0.498 54.575 54.000 0.130 0.000 0.829 108 D CB -0.198 40.688 40.800 0.143 0.000 0.961 108 D HN 0.375 nan 8.370 nan 0.000 0.460 109 I N 0.355 120.993 120.570 0.113 0.000 2.179 109 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 109 I C 2.335 178.451 176.117 -0.001 0.000 1.088 109 I CA 0.478 61.822 61.300 0.073 0.000 1.357 109 I CB -0.147 37.916 38.000 0.105 0.000 1.051 109 I HN 0.001 nan 8.210 nan 0.000 0.409 110 L N 0.449 121.657 121.223 -0.024 0.000 2.043 110 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 110 L C 2.429 179.203 176.870 -0.159 0.000 1.075 110 L CA 1.810 56.576 54.840 -0.123 0.000 0.752 110 L CB -0.544 41.377 42.059 -0.230 0.000 0.891 110 L HN 0.007 nan 8.230 nan 0.000 0.432 111 V N -0.186 119.689 119.914 -0.066 0.000 2.332 111 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 111 V C 2.500 178.471 176.094 -0.205 0.000 1.055 111 V CA 2.293 64.563 62.300 -0.049 0.000 1.038 111 V CB -0.502 31.416 31.823 0.158 0.000 0.651 111 V HN 0.460 nan 8.190 nan 0.000 0.450 112 I N -0.667 119.841 120.570 -0.104 0.000 2.394 112 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 112 I C 2.162 178.181 176.117 -0.163 0.000 1.136 112 I CA 1.570 62.802 61.300 -0.112 0.000 1.425 112 I CB -0.239 37.742 38.000 -0.032 0.000 1.079 112 I HN 0.244 nan 8.210 nan 0.000 0.425 113 I N 0.177 120.659 120.570 -0.147 0.000 2.286 113 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 113 I C 2.329 178.370 176.117 -0.126 0.000 1.104 113 I CA 1.247 62.492 61.300 -0.092 0.000 1.397 113 I CB -0.228 37.726 38.000 -0.077 0.000 1.072 113 I HN 0.135 nan 8.210 nan 0.000 0.417 114 L N 0.349 121.377 121.223 -0.325 0.000 2.046 114 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 114 L C 2.855 179.386 176.870 -0.565 0.000 1.077 114 L CA 1.326 55.923 54.840 -0.404 0.000 0.747 114 L CB -0.834 40.786 42.059 -0.732 0.000 0.896 114 L HN 0.250 nan 8.230 nan 0.000 0.432 115 A N 0.223 122.473 122.820 -0.950 0.000 1.883 115 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 115 A C 2.536 179.999 177.584 -0.201 0.000 1.186 115 A CA 1.985 53.630 52.037 -0.652 0.000 0.624 115 A CB -0.773 17.994 19.000 -0.387 0.000 0.822 115 A HN 0.413 nan 8.150 nan 0.000 0.444 116 A N -1.321 121.396 122.820 -0.172 0.000 1.930 116 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 116 A C 1.969 179.430 177.584 -0.205 0.000 1.175 116 A CA 1.888 53.836 52.037 -0.148 0.000 0.627 116 A CB -0.790 18.121 19.000 -0.149 0.000 0.815 116 A HN 0.676 nan 8.150 nan 0.000 0.443 117 H N -2.833 116.090 119.070 -0.245 0.000 2.470 117 H HA 0.112 4.668 4.556 -0.001 0.000 0.289 117 H C 0.967 175.966 175.328 -0.548 0.000 1.033 117 H CA 1.693 57.491 56.048 -0.417 0.000 1.331 117 H CB 0.016 29.443 29.762 -0.557 0.000 1.414 117 H HN 0.559 nan 8.280 nan 0.000 0.545 118 F N -1.338 118.607 119.950 -0.010 0.000 2.724 118 F HA 0.247 4.774 4.527 0.000 0.000 0.306 118 F C 1.959 177.795 175.800 0.058 0.000 1.100 118 F CA 0.459 58.481 58.000 0.037 0.000 1.255 118 F CB 0.312 39.364 39.000 0.087 0.000 1.072 118 F HN 0.255 nan 8.300 nan 0.000 0.589 119 G N 1.390 110.287 108.800 0.160 0.000 2.665 119 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.326 119 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.326 119 G C 1.402 176.409 174.900 0.179 0.000 1.231 119 G CA 0.869 46.042 45.100 0.121 0.000 0.992 119 G HN 0.291 nan 8.290 nan 0.000 0.549 120 K N 0.710 121.191 120.400 0.135 0.000 2.283 120 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 120 K C 1.947 178.632 176.600 0.142 0.000 1.048 120 K CA 1.230 57.590 56.287 0.121 0.000 0.948 120 K CB -0.149 32.400 32.500 0.082 0.000 0.742 120 K HN 0.434 nan 8.250 nan 0.000 0.458 121 D N 0.242 120.754 120.400 0.186 0.000 2.224 121 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 121 D C 0.213 176.625 176.300 0.187 0.000 0.965 121 D CA 0.619 54.726 54.000 0.178 0.000 0.852 121 D CB -0.040 40.893 40.800 0.222 0.000 0.947 121 D HN 0.034 nan 8.370 nan 0.000 0.494 122 F N 2.793 122.801 119.950 0.096 0.000 2.679 122 F HA 0.062 4.590 4.527 0.001 0.000 0.351 122 F C 0.862 176.702 175.800 0.066 0.000 1.279 122 F CA -0.527 57.512 58.000 0.065 0.000 1.227 122 F CB -0.530 38.520 39.000 0.083 0.000 1.623 122 F HN -0.273 nan 8.300 nan 0.000 0.666 123 T N 2.152 116.642 114.554 -0.107 0.000 2.813 123 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 123 T C -1.578 173.020 174.700 -0.169 0.000 1.036 123 T CA -1.489 60.562 62.100 -0.080 0.000 1.044 123 T CB 1.131 69.971 68.868 -0.046 0.000 0.993 123 T HN 0.177 nan 8.240 nan 0.000 0.535 124 P HA -0.092 nan 4.420 nan 0.000 0.216 124 P C 1.294 178.541 177.300 -0.088 0.000 1.153 124 P CA 1.133 64.196 63.100 -0.062 0.000 0.858 124 P CB 0.031 31.723 31.700 -0.014 0.000 0.789 125 E N -1.312 118.843 120.200 -0.075 0.000 2.077 125 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 125 E C 2.141 178.688 176.600 -0.088 0.000 0.989 125 E CA 0.985 57.350 56.400 -0.058 0.000 0.800 125 E CB -1.363 28.316 29.700 -0.035 0.000 0.746 125 E HN 0.217 nan 8.360 nan 0.000 0.452 126 C N 0.683 119.885 119.300 -0.163 0.000 2.429 126 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 126 C C 2.690 177.492 174.990 -0.313 0.000 1.262 126 C CA 1.327 60.220 59.018 -0.210 0.000 1.733 126 C CB -0.805 26.753 27.740 -0.303 0.000 2.010 126 C HN 0.499 nan 8.230 nan 0.000 0.483 127 Q N 0.276 119.733 119.800 -0.573 0.000 2.084 127 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 127 Q C 2.333 178.345 176.000 0.020 0.000 0.978 127 Q CA 1.985 57.574 55.803 -0.357 0.000 0.844 127 Q CB -0.319 28.310 28.738 -0.182 0.000 0.898 127 Q HN 0.737 nan 8.270 nan 0.000 0.426 128 A N 0.766 123.582 122.820 -0.007 0.000 1.908 128 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 128 A C 2.268 179.896 177.584 0.074 0.000 1.181 128 A CA 1.773 53.834 52.037 0.039 0.000 0.627 128 A CB -0.943 18.063 19.000 0.010 0.000 0.818 128 A HN 0.575 nan 8.150 nan 0.000 0.445 129 A N -1.617 121.239 122.820 0.060 0.000 1.873 129 A HA -0.129 4.190 4.320 -0.000 0.000 0.215 129 A C 1.978 179.597 177.584 0.058 0.000 1.186 129 A CA 1.330 53.403 52.037 0.060 0.000 0.616 129 A CB -0.848 18.132 19.000 -0.034 0.000 0.823 129 A HN 0.733 nan 8.150 nan 0.000 0.442 130 W N -0.617 120.736 121.300 0.088 0.000 2.436 130 W HA -0.059 4.601 4.660 -0.001 0.000 0.284 130 W C 2.520 179.132 176.519 0.155 0.000 1.225 130 W CA 1.345 58.773 57.345 0.138 0.000 1.271 130 W CB -0.047 29.541 29.460 0.214 0.000 1.114 130 W HN 0.447 nan 8.180 nan 0.000 0.559 131 Q N 1.269 121.277 119.800 0.346 0.000 2.119 131 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 131 Q C 2.038 178.152 176.000 0.190 0.000 0.972 131 Q CA 1.869 57.820 55.803 0.247 0.000 0.847 131 Q CB -0.374 28.476 28.738 0.186 0.000 0.903 131 Q HN 0.225 nan 8.270 nan 0.000 0.433 132 K N -0.610 119.888 120.400 0.163 0.000 2.057 132 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 132 K C 1.899 178.638 176.600 0.231 0.000 1.049 132 K CA 1.382 57.743 56.287 0.122 0.000 0.931 132 K CB -0.294 32.247 32.500 0.068 0.000 0.714 132 K HN 0.309 nan 8.250 nan 0.000 0.440 133 L N 1.057 122.465 121.223 0.309 0.000 2.056 133 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 133 L C 2.158 179.188 176.870 0.267 0.000 1.078 133 L CA 1.654 56.665 54.840 0.285 0.000 0.749 133 L CB -0.478 41.571 42.059 -0.016 0.000 0.901 133 L HN 0.210 nan 8.230 nan 0.000 0.433 134 V N -1.022 119.082 119.914 0.316 0.000 2.626 134 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 134 V C 2.639 178.863 176.094 0.217 0.000 1.067 134 V CA 1.720 64.233 62.300 0.356 0.000 1.081 134 V CB -1.308 30.712 31.823 0.329 0.000 0.686 134 V HN 0.696 nan 8.190 nan 0.000 0.468 135 R N 0.564 121.165 120.500 0.168 0.000 2.090 135 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 135 R C 2.010 178.363 176.300 0.089 0.000 1.110 135 R CA 1.666 57.835 56.100 0.115 0.000 0.973 135 R CB -0.822 29.523 30.300 0.075 0.000 0.869 135 R HN 0.409 nan 8.270 nan 0.000 0.440 136 V N 1.384 121.351 119.914 0.087 0.000 2.427 136 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 136 V C 2.522 178.617 176.094 0.000 0.000 1.051 136 V CA 1.345 63.692 62.300 0.079 0.000 1.048 136 V CB -0.042 31.880 31.823 0.164 0.000 0.666 136 V HN 0.170 nan 8.190 nan 0.000 0.456 137 V N 0.417 120.264 119.914 -0.112 0.000 2.343 137 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 137 V C 2.722 178.538 176.094 -0.464 0.000 1.051 137 V CA 2.028 64.028 62.300 -0.500 0.000 1.036 137 V CB -1.084 30.337 31.823 -0.671 0.000 0.654 137 V HN 0.556 nan 8.190 nan 0.000 0.451 138 A N -1.010 121.707 122.820 -0.173 0.000 1.902 138 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 138 A C 2.261 179.869 177.584 0.040 0.000 1.181 138 A CA 2.019 54.023 52.037 -0.055 0.000 0.623 138 A CB -0.902 18.198 19.000 0.167 0.000 0.818 138 A HN 0.707 nan 8.150 nan 0.000 0.443 139 H N -0.271 118.800 119.070 0.001 0.000 2.389 139 H HA -0.027 4.529 4.556 0.000 0.000 0.299 139 H C 2.238 177.588 175.328 0.037 0.000 1.081 139 H CA 1.449 57.543 56.048 0.076 0.000 1.345 139 H CB -0.019 29.769 29.762 0.043 0.000 1.393 139 H HN 0.435 nan 8.280 nan 0.000 0.520 140 A N 0.769 123.547 122.820 -0.069 0.000 1.969 140 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 140 A C 2.602 180.077 177.584 -0.181 0.000 1.169 140 A CA 0.721 52.688 52.037 -0.116 0.000 0.635 140 A CB -0.578 18.364 19.000 -0.096 0.000 0.810 140 A HN 0.399 nan 8.150 nan 0.000 0.445 141 L N -1.125 119.894 121.223 -0.340 0.000 2.313 141 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 141 L C 2.559 179.283 176.870 -0.244 0.000 1.119 141 L CA 0.786 55.356 54.840 -0.451 0.000 0.809 141 L CB -0.118 41.300 42.059 -1.067 0.000 0.933 141 L HN 0.390 nan 8.230 nan 0.000 0.449 142 A N -0.860 121.923 122.820 -0.061 0.000 2.275 142 A HA 0.021 4.340 4.320 -0.000 0.000 0.212 142 A C 2.114 179.531 177.584 -0.279 0.000 1.201 142 A CA -0.010 52.079 52.037 0.086 0.000 0.843 142 A CB -0.315 18.857 19.000 0.286 0.000 0.873 142 A HN 0.224 nan 8.150 nan 0.000 0.492 143 R N 0.335 120.710 120.500 -0.209 0.000 2.103 143 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 143 R C 1.382 177.584 176.300 -0.164 0.000 1.142 143 R CA 1.522 57.522 56.100 -0.166 0.000 0.960 143 R CB -0.095 30.145 30.300 -0.100 0.000 0.858 143 R HN 0.277 nan 8.270 nan 0.000 0.439 144 K N -0.489 119.788 120.400 -0.204 0.000 2.365 144 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 144 K C 1.751 178.238 176.600 -0.188 0.000 1.045 144 K CA 0.975 57.147 56.287 -0.192 0.000 0.962 144 K CB -0.026 32.338 32.500 -0.227 0.000 0.759 144 K HN 0.244 nan 8.250 nan 0.000 0.469 145 Y N 0.860 121.035 120.300 -0.207 0.000 2.130 145 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 145 Y C 1.672 177.504 175.900 -0.114 0.000 1.124 145 Y CA 0.676 58.661 58.100 -0.190 0.000 1.118 145 Y CB -0.721 37.563 38.460 -0.293 0.000 0.994 145 Y HN 0.100 nan 8.280 nan 0.000 0.497 146 H N 0.000 119.181 119.070 0.185 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.109 56.048 0.102 0.000 1.023 146 H CB 0.000 29.799 29.762 0.061 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496