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 1v1j_1_F DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG 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 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.811 121.321 120.500 0.017 0.000 2.536 2 R HA 0.814 5.154 4.340 0.000 0.000 0.279 2 R C 0.554 176.862 176.300 0.014 0.000 1.001 2 R CA -0.556 55.551 56.100 0.012 0.000 1.027 2 R CB 1.519 31.825 30.300 0.010 0.000 1.096 2 R HN 0.545 nan 8.270 nan 0.000 0.502 3 S N 0.857 116.563 115.700 0.010 0.000 2.722 3 S HA 0.219 4.689 4.470 0.000 0.000 0.292 3 S C 0.904 175.513 174.600 0.015 0.000 1.135 3 S CA -0.768 57.440 58.200 0.013 0.000 1.003 3 S CB 0.994 64.202 63.200 0.013 0.000 1.067 3 S HN 0.480 nan 8.310 nan 0.000 0.546 4 L N 0.841 122.077 121.223 0.021 0.000 2.263 4 L HA -0.015 4.325 4.340 0.000 0.000 0.216 4 L C 2.577 179.462 176.870 0.025 0.000 1.111 4 L CA 2.041 56.898 54.840 0.029 0.000 0.773 4 L CB -1.005 41.079 42.059 0.042 0.000 0.906 4 L HN 0.968 nan 8.230 nan 0.000 0.439 5 A N -1.594 121.238 122.820 0.019 0.000 2.081 5 A HA -0.001 4.320 4.320 0.000 0.000 0.214 5 A C 1.911 179.495 177.584 0.001 0.000 1.158 5 A CA 0.727 52.772 52.037 0.013 0.000 0.724 5 A CB -0.205 18.803 19.000 0.015 0.000 0.826 5 A HN 0.408 nan 8.150 nan 0.000 0.463 6 N N -0.214 118.484 118.700 -0.003 0.000 2.325 6 N HA 0.332 5.072 4.740 0.000 0.000 0.182 6 N C 0.026 175.517 175.510 -0.033 0.000 1.088 6 N CA 1.035 54.076 53.050 -0.014 0.000 0.879 6 N CB 0.611 39.092 38.487 -0.010 0.000 0.983 6 N HN 0.450 nan 8.380 nan 0.000 0.471 7 A N 0.486 123.285 122.820 -0.035 0.000 2.577 7 A HA 0.542 4.862 4.320 0.000 0.000 0.297 7 A C -2.855 174.697 177.584 -0.053 0.000 1.060 7 A CA -1.010 50.982 52.037 -0.076 0.000 0.697 7 A CB 1.512 20.469 19.000 -0.073 0.000 1.281 7 A HN -0.190 nan 8.150 nan 0.000 0.402 8 P HA 0.456 nan 4.420 nan 0.000 0.274 8 P C -0.553 176.810 177.300 0.105 0.000 1.246 8 P CA -0.133 62.968 63.100 0.002 0.000 0.795 8 P CB 0.504 32.203 31.700 -0.002 0.000 1.006 9 I N 1.188 121.834 120.570 0.127 0.000 2.371 9 I HA 0.250 4.420 4.170 0.000 0.000 0.290 9 I C 1.024 177.245 176.117 0.172 0.000 1.028 9 I CA -0.597 60.788 61.300 0.141 0.000 1.345 9 I CB 0.587 38.649 38.000 0.103 0.000 1.407 9 I HN 0.277 nan 8.210 nan 0.000 0.501 10 M N 7.986 127.663 119.600 0.127 0.000 2.146 10 M HA 0.402 4.882 4.480 0.000 0.000 0.357 10 M C -1.063 175.223 176.300 -0.024 0.000 1.261 10 M CA 0.129 55.418 55.300 -0.020 0.000 1.106 10 M CB 0.434 32.853 32.600 -0.303 0.000 1.612 10 M HN 0.361 nan 8.290 nan 0.000 0.470 11 I N 7.661 128.205 120.570 -0.044 0.000 2.359 11 I HA 0.310 4.480 4.170 0.000 0.000 0.284 11 I C -0.900 175.077 176.117 -0.234 0.000 1.018 11 I CA -0.365 60.888 61.300 -0.080 0.000 1.173 11 I CB 0.529 38.506 38.000 -0.038 0.000 1.326 11 I HN 0.773 nan 8.210 nan 0.000 0.462 12 L N 6.598 127.743 121.223 -0.130 0.000 2.309 12 L HA 0.499 4.839 4.340 0.000 0.000 0.282 12 L C 0.090 176.918 176.870 -0.070 0.000 1.036 12 L CA -0.460 54.330 54.840 -0.084 0.000 0.806 12 L CB 1.349 43.422 42.059 0.022 0.000 1.220 12 L HN 0.524 nan 8.230 nan 0.000 0.429 13 N N 1.639 120.307 118.700 -0.054 0.000 2.314 13 N HA 0.399 5.140 4.740 0.000 0.000 0.294 13 N C -0.161 175.378 175.510 0.049 0.000 1.029 13 N CA -0.290 52.753 53.050 -0.011 0.000 0.845 13 N CB 2.714 41.160 38.487 -0.068 0.000 1.321 13 N HN 0.754 nan 8.380 nan 0.000 0.481 14 G N 1.389 110.213 108.800 0.041 0.000 2.509 14 G HA2 0.390 4.350 3.960 0.000 0.000 0.269 14 G HA3 0.390 4.350 3.960 0.000 0.000 0.269 14 G C -2.529 172.351 174.900 -0.033 0.000 1.416 14 G CA -0.878 44.245 45.100 0.038 0.000 1.052 14 G HN 0.268 nan 8.290 nan 0.000 0.542 15 P HA 0.039 nan 4.420 nan 0.000 0.269 15 P C -0.168 177.048 177.300 -0.141 0.000 1.209 15 P CA 0.134 63.125 63.100 -0.181 0.000 0.776 15 P CB 0.586 32.054 31.700 -0.386 0.000 0.876 16 N N -0.303 118.331 118.700 -0.111 0.000 2.900 16 N HA -0.183 4.557 4.740 0.000 0.000 0.240 16 N C 0.962 176.406 175.510 -0.110 0.000 0.953 16 N CA 0.885 53.871 53.050 -0.107 0.000 0.950 16 N CB -1.634 36.778 38.487 -0.125 0.000 1.102 16 N HN 0.441 nan 8.380 nan 0.000 0.593 17 L N 1.604 122.780 121.223 -0.078 0.000 2.395 17 L HA -0.038 4.302 4.340 0.000 0.000 0.218 17 L C 2.094 178.952 176.870 -0.020 0.000 1.130 17 L CA 0.934 55.738 54.840 -0.059 0.000 0.826 17 L CB -0.367 41.690 42.059 -0.004 0.000 0.941 17 L HN 0.315 nan 8.230 nan 0.000 0.451 18 N N 1.079 119.776 118.700 -0.004 0.000 2.430 18 N HA -0.204 4.536 4.740 0.000 0.000 0.186 18 N C 1.312 176.818 175.510 -0.006 0.000 1.032 18 N CA 1.224 54.283 53.050 0.016 0.000 0.893 18 N CB -0.295 38.208 38.487 0.027 0.000 0.957 18 N HN 0.420 nan 8.380 nan 0.000 0.442 19 L N 0.136 121.336 121.223 -0.037 0.000 2.700 19 L HA 0.279 4.619 4.340 0.000 0.000 0.234 19 L C 0.369 177.208 176.870 -0.051 0.000 1.156 19 L CA -0.701 54.114 54.840 -0.041 0.000 0.946 19 L CB -0.138 41.890 42.059 -0.052 0.000 1.216 19 L HN 0.028 nan 8.230 nan 0.000 0.493 20 L N 1.447 122.638 121.223 -0.054 0.000 2.559 20 L HA 0.143 4.483 4.340 0.000 0.000 0.282 20 L C 1.282 178.150 176.870 -0.005 0.000 1.232 20 L CA 1.536 56.352 54.840 -0.040 0.000 0.885 20 L CB 0.338 42.391 42.059 -0.010 0.000 1.131 20 L HN 0.378 nan 8.230 nan 0.000 0.498 21 G N 3.012 111.824 108.800 0.020 0.000 2.157 21 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 21 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 21 G C 0.626 175.539 174.900 0.021 0.000 0.979 21 G CA 0.578 45.696 45.100 0.029 0.000 0.650 21 G HN 0.664 nan 8.290 nan 0.000 0.529 22 Q N -0.891 118.918 119.800 0.015 0.000 2.140 22 Q HA 0.219 4.559 4.340 0.000 0.000 0.227 22 Q C 0.813 176.825 176.000 0.019 0.000 0.798 22 Q CA 0.127 55.938 55.803 0.012 0.000 0.987 22 Q CB 1.024 29.762 28.738 0.002 0.000 1.161 22 Q HN 0.679 nan 8.270 nan 0.000 0.480 23 R N -0.635 119.885 120.500 0.033 0.000 2.634 23 R HA 0.178 4.518 4.340 0.000 0.000 0.263 23 R C -1.330 175.033 176.300 0.106 0.000 1.060 23 R CA -0.507 55.623 56.100 0.049 0.000 0.898 23 R CB 0.484 30.800 30.300 0.027 0.000 1.253 23 R HN 0.053 nan 8.270 nan 0.000 0.461 24 Q N 0.443 120.311 119.800 0.113 0.000 2.439 24 Q HA -0.145 4.195 4.340 0.000 0.000 0.325 24 Q C -1.700 174.403 176.000 0.173 0.000 1.372 24 Q CA 0.650 56.546 55.803 0.156 0.000 0.909 24 Q CB -1.078 27.816 28.738 0.259 0.000 1.167 24 Q HN 0.560 nan 8.270 nan 0.000 0.418 25 P HA -0.232 nan 4.420 nan 0.000 0.216 25 P C 1.352 178.690 177.300 0.062 0.000 1.153 25 P CA 2.145 65.301 63.100 0.093 0.000 0.848 25 P CB -0.005 31.730 31.700 0.059 0.000 0.787 26 E N 0.014 120.236 120.200 0.036 0.000 2.267 26 E HA -0.169 4.181 4.350 0.000 0.000 0.197 26 E C 1.943 178.523 176.600 -0.033 0.000 0.998 26 E CA 1.406 57.809 56.400 0.005 0.000 0.830 26 E CB -1.345 28.356 29.700 0.001 0.000 0.751 26 E HN 0.328 nan 8.360 nan 0.000 0.491 27 I N -2.509 118.026 120.570 -0.057 0.000 2.729 27 I HA 0.060 4.230 4.170 0.000 0.000 0.256 27 I C 1.820 177.733 176.117 -0.341 0.000 1.115 27 I CA 0.534 61.687 61.300 -0.245 0.000 1.446 27 I CB 0.418 38.201 38.000 -0.363 0.000 1.176 27 I HN 0.281 nan 8.210 nan 0.000 0.446 28 Y N 0.827 121.148 120.300 0.036 0.000 2.442 28 Y HA 0.435 4.985 4.550 0.000 0.000 0.250 28 Y C 1.234 177.160 175.900 0.043 0.000 1.113 28 Y CA 0.318 58.447 58.100 0.048 0.000 1.273 28 Y CB 0.500 38.991 38.460 0.051 0.000 1.138 28 Y HN 0.193 nan 8.280 nan 0.000 0.522 29 G N 0.437 109.326 108.800 0.147 0.000 2.685 29 G HA2 -0.213 3.747 3.960 0.000 0.000 0.387 29 G HA3 -0.213 3.747 3.960 0.000 0.000 0.387 29 G C 0.423 175.375 174.900 0.087 0.000 1.324 29 G CA -0.147 45.009 45.100 0.093 0.000 0.878 29 G HN 0.404 nan 8.290 nan 0.000 0.527 30 S N -0.771 114.961 115.700 0.055 0.000 2.578 30 S HA 0.357 4.827 4.470 0.000 0.000 0.231 30 S C 0.103 174.718 174.600 0.025 0.000 0.994 30 S CA 0.523 58.747 58.200 0.039 0.000 0.956 30 S CB 0.495 63.711 63.200 0.027 0.000 0.870 30 S HN 0.641 nan 8.310 nan 0.000 0.494 31 D N 3.512 123.927 120.400 0.026 0.000 2.313 31 D HA 0.336 4.976 4.640 0.000 0.000 0.247 31 D C 0.691 176.992 176.300 0.002 0.000 1.094 31 D CA 0.350 54.353 54.000 0.005 0.000 0.925 31 D CB 1.650 42.449 40.800 -0.002 0.000 1.188 31 D HN 0.450 nan 8.370 nan 0.000 0.430 32 T N -1.392 113.150 114.554 -0.020 0.000 2.884 32 T HA 0.201 4.551 4.350 0.000 0.000 0.277 32 T C 1.163 175.838 174.700 -0.042 0.000 0.976 32 T CA -0.758 61.328 62.100 -0.022 0.000 0.956 32 T CB 0.875 69.728 68.868 -0.027 0.000 1.113 32 T HN 0.088 nan 8.240 nan 0.000 0.554 33 L N 1.014 122.224 121.223 -0.022 0.000 2.141 33 L HA 0.192 4.532 4.340 0.000 0.000 0.209 33 L C 2.785 179.586 176.870 -0.116 0.000 1.094 33 L CA 2.131 56.971 54.840 -0.001 0.000 0.763 33 L CB -1.464 40.649 42.059 0.091 0.000 0.908 33 L HN 0.942 nan 8.230 nan 0.000 0.437 34 A N -1.068 121.681 122.820 -0.119 0.000 1.930 34 A HA -0.196 4.124 4.320 0.000 0.000 0.217 34 A C 1.970 179.424 177.584 -0.216 0.000 1.175 34 A CA 1.735 53.659 52.037 -0.190 0.000 0.627 34 A CB -0.622 18.310 19.000 -0.114 0.000 0.815 34 A HN 0.472 nan 8.150 nan 0.000 0.443 35 D N -0.175 120.135 120.400 -0.151 0.000 2.144 35 D HA -0.100 4.540 4.640 0.000 0.000 0.199 35 D C 2.055 178.245 176.300 -0.184 0.000 0.984 35 D CA 1.423 55.342 54.000 -0.136 0.000 0.834 35 D CB -0.285 40.464 40.800 -0.084 0.000 0.955 35 D HN 0.257 nan 8.370 nan 0.000 0.465 36 V N 1.068 120.844 119.914 -0.230 0.000 2.358 36 V HA -0.197 3.923 4.120 0.000 0.000 0.246 36 V C 2.485 178.333 176.094 -0.409 0.000 1.047 36 V CA 1.618 63.741 62.300 -0.295 0.000 1.035 36 V CB -0.452 31.155 31.823 -0.360 0.000 0.658 36 V HN 0.199 nan 8.190 nan 0.000 0.452 37 E N 0.598 120.345 120.200 -0.755 0.000 2.085 37 E HA -0.257 4.093 4.350 0.000 0.000 0.194 37 E C 2.203 178.534 176.600 -0.448 0.000 0.994 37 E CA 1.549 57.311 56.400 -1.063 0.000 0.801 37 E CB -0.251 28.632 29.700 -1.362 0.000 0.743 37 E HN 0.555 nan 8.360 nan 0.000 0.453 38 A N 0.950 123.579 122.820 -0.318 0.000 1.933 38 A HA -0.139 4.181 4.320 0.000 0.000 0.218 38 A C 2.210 179.720 177.584 -0.124 0.000 1.175 38 A CA 1.097 53.025 52.037 -0.182 0.000 0.628 38 A CB -0.596 18.319 19.000 -0.142 0.000 0.814 38 A HN 0.333 nan 8.150 nan 0.000 0.444 39 L N -0.980 120.170 121.223 -0.123 0.000 2.083 39 L HA -0.236 4.104 4.340 0.000 0.000 0.209 39 L C 2.660 179.516 176.870 -0.025 0.000 1.083 39 L CA 1.212 56.014 54.840 -0.063 0.000 0.752 39 L CB -0.577 41.447 42.059 -0.058 0.000 0.899 39 L HN 0.490 nan 8.230 nan 0.000 0.433 40 C N -1.267 118.014 119.300 -0.032 0.000 2.440 40 C HA -0.095 4.365 4.460 0.000 0.000 0.278 40 C C 2.806 177.819 174.990 0.039 0.000 1.295 40 C CA 0.237 59.285 59.018 0.050 0.000 1.738 40 C CB -0.379 27.438 27.740 0.128 0.000 1.987 40 C HN 0.327 nan 8.230 nan 0.000 0.492 41 V N 1.161 121.065 119.914 -0.018 0.000 2.343 41 V HA -0.231 3.889 4.120 0.000 0.000 0.247 41 V C 2.503 178.602 176.094 0.008 0.000 1.051 41 V CA 2.224 64.519 62.300 -0.008 0.000 1.036 41 V CB -0.604 31.191 31.823 -0.048 0.000 0.654 41 V HN 0.583 nan 8.190 nan 0.000 0.451 42 K N 0.333 120.731 120.400 -0.004 0.000 2.026 42 K HA -0.150 4.170 4.320 0.000 0.000 0.208 42 K C 2.184 178.802 176.600 0.031 0.000 1.048 42 K CA 1.579 57.868 56.287 0.004 0.000 0.929 42 K CB -0.424 32.071 32.500 -0.009 0.000 0.713 42 K HN 0.392 nan 8.250 nan 0.000 0.439 43 A N 0.887 123.741 122.820 0.057 0.000 1.908 43 A HA -0.132 4.188 4.320 0.000 0.000 0.218 43 A C 2.331 180.014 177.584 0.164 0.000 1.181 43 A CA 2.030 54.134 52.037 0.111 0.000 0.627 43 A CB -0.919 18.157 19.000 0.127 0.000 0.818 43 A HN 0.505 nan 8.150 nan 0.000 0.445 44 A N -0.507 122.391 122.820 0.130 0.000 1.968 44 A HA 0.290 4.610 4.320 0.000 0.000 0.217 44 A C 2.417 180.073 177.584 0.120 0.000 1.169 44 A CA 1.667 53.794 52.037 0.150 0.000 0.638 44 A CB -0.793 18.270 19.000 0.106 0.000 0.812 44 A HN 1.013 nan 8.150 nan 0.000 0.446 45 A N -0.092 122.765 122.820 0.062 0.000 1.969 45 A HA 0.243 4.563 4.320 0.000 0.000 0.218 45 A C 2.364 179.946 177.584 -0.004 0.000 1.169 45 A CA 1.606 53.659 52.037 0.027 0.000 0.635 45 A CB -0.785 18.219 19.000 0.008 0.000 0.810 45 A HN 1.000 nan 8.150 nan 0.000 0.445 46 A N -1.399 121.396 122.820 -0.041 0.000 2.070 46 A HA -0.154 4.166 4.320 0.000 0.000 0.220 46 A C 1.739 179.142 177.584 -0.301 0.000 1.159 46 A CA 1.377 53.311 52.037 -0.172 0.000 0.656 46 A CB -0.667 18.193 19.000 -0.234 0.000 0.800 46 A HN 0.674 nan 8.150 nan 0.000 0.453 47 H N -1.873 117.211 119.070 0.023 0.000 2.652 47 H HA 0.283 4.839 4.556 0.000 0.000 0.274 47 H C 1.459 176.798 175.328 0.018 0.000 1.021 47 H CA 0.580 56.641 56.048 0.023 0.000 1.187 47 H CB 0.388 30.168 29.762 0.029 0.000 1.505 47 H HN 0.612 nan 8.280 nan 0.000 0.530 48 G N 0.795 109.642 108.800 0.079 0.000 2.131 48 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 48 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 48 G C 0.587 175.521 174.900 0.057 0.000 0.990 48 G CA 0.137 45.269 45.100 0.053 0.000 0.671 48 G HN 0.716 nan 8.290 nan 0.000 0.521 49 G N -1.297 107.548 108.800 0.075 0.000 2.932 49 G HA2 0.981 4.941 3.960 0.000 0.000 0.283 49 G HA3 0.981 4.941 3.960 0.000 0.000 0.283 49 G C -0.049 174.881 174.900 0.050 0.000 1.336 49 G CA 0.612 45.748 45.100 0.060 0.000 1.056 49 G HN 1.310 nan 8.290 nan 0.000 0.522 50 T N -3.156 111.424 114.554 0.044 0.000 2.864 50 T HA 0.749 5.099 4.350 0.000 0.000 0.289 50 T C -0.463 174.274 174.700 0.061 0.000 1.082 50 T CA -0.338 61.786 62.100 0.041 0.000 1.009 50 T CB 1.338 70.218 68.868 0.020 0.000 1.234 50 T HN 1.573 nan 8.240 nan 0.000 0.526 51 V N -1.822 118.134 119.914 0.069 0.000 3.040 51 V HA 0.861 4.981 4.120 0.000 0.000 0.312 51 V C -1.783 174.376 176.094 0.108 0.000 1.115 51 V CA -0.876 61.488 62.300 0.107 0.000 0.998 51 V CB 2.030 33.936 31.823 0.138 0.000 1.042 51 V HN 1.033 nan 8.190 nan 0.000 0.433 52 D N 2.000 122.482 120.400 0.137 0.000 2.469 52 D HA 0.406 5.046 4.640 0.000 0.000 0.251 52 D C -1.655 174.698 176.300 0.087 0.000 1.173 52 D CA -0.201 53.863 54.000 0.107 0.000 0.882 52 D CB 1.357 42.260 40.800 0.172 0.000 1.129 52 D HN 0.589 nan 8.370 nan 0.000 0.549 53 F N 4.168 124.079 119.950 -0.064 0.000 2.411 53 F HA 0.527 5.054 4.527 0.000 0.000 0.352 53 F C -0.184 175.550 175.800 -0.109 0.000 1.123 53 F CA -0.453 57.509 58.000 -0.063 0.000 1.044 53 F CB 0.684 39.653 39.000 -0.051 0.000 1.135 53 F HN 0.168 nan 8.300 nan 0.000 0.461 54 R N 4.184 124.491 120.500 -0.320 0.000 2.771 54 R HA 0.443 4.783 4.340 0.000 0.000 0.274 54 R C -1.511 174.722 176.300 -0.111 0.000 0.987 54 R CA -1.208 54.745 56.100 -0.244 0.000 0.908 54 R CB 2.391 32.336 30.300 -0.592 0.000 1.213 54 R HN 0.488 nan 8.270 nan 0.000 0.468 55 Q N 1.428 121.301 119.800 0.123 0.000 2.372 55 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 55 Q C -1.654 174.546 176.000 0.334 0.000 1.078 55 Q CA -0.261 55.652 55.803 0.183 0.000 0.806 55 Q CB 2.697 31.505 28.738 0.116 0.000 1.332 55 Q HN 0.645 nan 8.270 nan 0.000 0.435 56 S N 2.399 118.241 115.700 0.238 0.000 2.550 56 S HA 0.483 4.953 4.470 0.000 0.000 0.270 56 S C -0.532 174.124 174.600 0.093 0.000 1.145 56 S CA -0.475 57.818 58.200 0.155 0.000 0.852 56 S CB 0.997 64.162 63.200 -0.058 0.000 1.119 56 S HN 0.681 nan 8.310 nan 0.000 0.465 57 N N 1.351 120.094 118.700 0.072 0.000 2.280 57 N HA 0.134 4.874 4.740 0.000 0.000 0.192 57 N C -0.670 174.775 175.510 -0.108 0.000 1.109 57 N CA 0.276 53.287 53.050 -0.064 0.000 0.855 57 N CB 0.062 38.452 38.487 -0.161 0.000 0.974 57 N HN 0.577 nan 8.380 nan 0.000 0.482 58 H N 0.513 119.617 119.070 0.057 0.000 2.504 58 H HA 0.103 4.659 4.556 0.000 0.000 0.322 58 H C 0.822 176.085 175.328 -0.108 0.000 1.055 58 H CA -0.226 55.816 56.048 -0.010 0.000 1.231 58 H CB 2.309 31.997 29.762 -0.124 0.000 1.417 58 H HN 0.184 nan 8.280 nan 0.000 0.472 59 E N 3.261 123.347 120.200 -0.190 0.000 2.049 59 E HA -0.157 4.193 4.350 0.000 0.000 0.198 59 E C 2.001 178.406 176.600 -0.325 0.000 1.007 59 E CA 1.482 57.557 56.400 -0.540 0.000 0.809 59 E CB -0.140 29.084 29.700 -0.793 0.000 0.749 59 E HN 0.895 nan 8.360 nan 0.000 0.450 60 G N 0.395 109.053 108.800 -0.236 0.000 2.422 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 60 G C 1.408 176.126 174.900 -0.303 0.000 1.140 60 G CA 0.809 45.771 45.100 -0.230 0.000 0.775 60 G HN 0.423 nan 8.290 nan 0.000 0.545 61 E N -0.063 119.924 120.200 -0.356 0.000 2.152 61 E HA 0.013 4.363 4.350 0.000 0.000 0.192 61 E C 2.389 178.483 176.600 -0.843 0.000 0.983 61 E CA 0.196 56.211 56.400 -0.642 0.000 0.818 61 E CB -0.162 29.124 29.700 -0.690 0.000 0.758 61 E HN 0.447 nan 8.360 nan 0.000 0.467 62 L N 0.188 121.108 121.223 -0.504 0.000 2.046 62 L HA -0.160 4.180 4.340 0.000 0.000 0.208 62 L C 2.477 179.201 176.870 -0.244 0.000 1.077 62 L CA 0.648 55.312 54.840 -0.292 0.000 0.747 62 L CB -0.320 41.666 42.059 -0.121 0.000 0.896 62 L HN 0.101 nan 8.230 nan 0.000 0.432 63 V N -0.163 119.567 119.914 -0.307 0.000 2.295 63 V HA -0.300 3.820 4.120 0.000 0.000 0.246 63 V C 2.148 177.937 176.094 -0.508 0.000 1.049 63 V CA 1.921 64.000 62.300 -0.369 0.000 1.024 63 V CB -0.515 31.096 31.823 -0.352 0.000 0.648 63 V HN 0.442 nan 8.190 nan 0.000 0.447 64 D N -0.980 119.184 120.400 -0.394 0.000 2.123 64 D HA -0.195 4.445 4.640 0.000 0.000 0.196 64 D C 1.937 178.242 176.300 0.007 0.000 0.992 64 D CA 1.268 55.132 54.000 -0.227 0.000 0.833 64 D CB -0.256 40.439 40.800 -0.175 0.000 0.954 64 D HN 0.529 nan 8.370 nan 0.000 0.455 65 W N 0.921 122.146 121.300 -0.126 0.000 2.402 65 W HA 0.084 4.744 4.660 0.000 0.000 0.286 65 W C 2.321 178.775 176.519 -0.109 0.000 1.221 65 W CA -0.179 57.108 57.345 -0.098 0.000 1.257 65 W CB -0.994 28.408 29.460 -0.096 0.000 1.120 65 W HN 0.023 nan 8.180 nan 0.000 0.551 66 I N -0.981 119.635 120.570 0.076 0.000 2.315 66 I HA -0.296 3.874 4.170 0.000 0.000 0.248 66 I C 2.292 178.485 176.117 0.127 0.000 1.117 66 I CA 1.384 62.709 61.300 0.042 0.000 1.404 66 I CB -0.578 37.415 38.000 -0.010 0.000 1.071 66 I HN 0.021 nan 8.210 nan 0.000 0.419 67 H N -0.248 118.854 119.070 0.053 0.000 2.387 67 H HA -0.218 4.338 4.556 0.000 0.000 0.299 67 H C 2.169 177.535 175.328 0.064 0.000 1.090 67 H CA 1.302 57.378 56.048 0.046 0.000 1.332 67 H CB 0.098 29.883 29.762 0.038 0.000 1.386 67 H HN 0.389 nan 8.280 nan 0.000 0.516 68 E N 0.986 121.315 120.200 0.215 0.000 2.106 68 E HA -0.150 4.200 4.350 0.000 0.000 0.192 68 E C 2.369 179.064 176.600 0.158 0.000 0.984 68 E CA 0.721 57.223 56.400 0.171 0.000 0.806 68 E CB -0.019 29.782 29.700 0.169 0.000 0.750 68 E HN 0.456 nan 8.360 nan 0.000 0.458 69 A N 1.194 124.054 122.820 0.067 0.000 2.015 69 A HA -0.143 4.177 4.320 0.000 0.000 0.219 69 A C 2.087 179.756 177.584 0.142 0.000 1.163 69 A CA 1.136 53.194 52.037 0.035 0.000 0.646 69 A CB -0.399 18.527 19.000 -0.123 0.000 0.806 69 A HN 0.186 nan 8.150 nan 0.000 0.448 70 R N -0.624 119.946 120.500 0.116 0.000 2.120 70 R HA -0.048 4.292 4.340 0.000 0.000 0.234 70 R C 1.609 177.964 176.300 0.091 0.000 1.123 70 R CA 1.478 57.635 56.100 0.094 0.000 0.975 70 R CB -0.352 29.992 30.300 0.074 0.000 0.866 70 R HN 0.547 nan 8.270 nan 0.000 0.446 71 L N -0.622 120.666 121.223 0.109 0.000 2.357 71 L HA 0.073 4.413 4.340 0.000 0.000 0.211 71 L C 1.245 178.164 176.870 0.082 0.000 1.075 71 L CA 0.593 55.481 54.840 0.080 0.000 0.830 71 L CB 0.024 42.125 42.059 0.070 0.000 0.996 71 L HN 0.137 nan 8.230 nan 0.000 0.467 72 N N -1.820 116.969 118.700 0.149 0.000 2.159 72 N HA 0.135 4.875 4.740 0.000 0.000 0.217 72 N C -0.376 175.060 175.510 -0.123 0.000 1.223 72 N CA 0.047 53.121 53.050 0.039 0.000 0.896 72 N CB 1.001 39.495 38.487 0.011 0.000 1.064 72 N HN 0.311 nan 8.380 nan 0.000 0.518 73 H N -0.912 118.168 119.070 0.016 0.000 2.907 73 H HA 0.264 4.820 4.556 0.000 0.000 0.361 73 H C 0.877 176.214 175.328 0.016 0.000 1.194 73 H CA -0.956 55.100 56.048 0.013 0.000 1.152 73 H CB 1.241 31.010 29.762 0.012 0.000 1.867 73 H HN 0.063 nan 8.280 nan 0.000 0.561 74 C N -0.946 118.432 119.300 0.130 0.000 2.926 74 C HA 0.774 5.234 4.460 0.000 0.000 0.272 74 C C 0.927 175.958 174.990 0.069 0.000 1.249 74 C CA 0.414 59.476 59.018 0.073 0.000 1.691 74 C CB -1.024 26.742 27.740 0.044 0.000 1.983 74 C HN 0.926 nan 8.230 nan 0.000 0.615 75 G N -0.027 108.825 108.800 0.087 0.000 2.356 75 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 75 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 75 G C -1.988 172.942 174.900 0.048 0.000 1.423 75 G CA -0.637 44.497 45.100 0.056 0.000 0.806 75 G HN 0.258 nan 8.290 nan 0.000 0.527 76 I N 0.281 120.866 120.570 0.025 0.000 2.534 76 I HA 0.439 4.609 4.170 0.000 0.000 0.288 76 I C -0.563 175.555 176.117 0.001 0.000 1.077 76 I CA -1.081 60.222 61.300 0.005 0.000 1.051 76 I CB 2.343 40.339 38.000 -0.006 0.000 1.234 76 I HN 0.242 nan 8.210 nan 0.000 0.425 77 V N 7.136 127.052 119.914 0.003 0.000 2.370 77 V HA 0.493 4.613 4.120 0.000 0.000 0.283 77 V C -0.261 175.810 176.094 -0.039 0.000 1.023 77 V CA -0.497 61.797 62.300 -0.010 0.000 0.857 77 V CB 2.023 33.869 31.823 0.038 0.000 0.985 77 V HN 0.524 nan 8.190 nan 0.000 0.443 78 I N 4.552 125.072 120.570 -0.083 0.000 2.533 78 I HA 0.531 4.701 4.170 0.000 0.000 0.290 78 I C -0.909 175.100 176.117 -0.180 0.000 1.056 78 I CA -0.534 60.711 61.300 -0.091 0.000 1.057 78 I CB 2.054 40.022 38.000 -0.053 0.000 1.240 78 I HN 0.596 nan 8.210 nan 0.000 0.423 79 N N 8.951 127.558 118.700 -0.155 0.000 2.816 79 N HA 0.443 5.183 4.740 0.000 0.000 0.236 79 N C -2.292 173.174 175.510 -0.072 0.000 1.076 79 N CA -2.459 50.473 53.050 -0.197 0.000 0.902 79 N CB 1.290 39.705 38.487 -0.121 0.000 1.149 79 N HN 0.309 nan 8.380 nan 0.000 0.506 80 P HA 0.108 nan 4.420 nan 0.000 0.242 80 P C 0.604 177.924 177.300 0.032 0.000 1.197 80 P CA 0.447 63.566 63.100 0.032 0.000 0.765 80 P CB 0.142 31.872 31.700 0.048 0.000 0.936 81 A N 0.980 123.820 122.820 0.034 0.000 5.395 81 A HA -0.340 3.980 4.320 0.000 0.000 0.324 81 A C 2.091 179.677 177.584 0.002 0.000 1.813 81 A CA 2.219 54.286 52.037 0.049 0.000 0.714 81 A CB -2.149 16.840 19.000 -0.018 0.000 1.374 81 A HN 0.289 nan 8.150 nan 0.000 0.390 82 A N -2.525 120.251 122.820 -0.074 0.000 1.972 82 A HA 0.024 4.344 4.320 0.000 0.000 0.219 82 A C 1.901 179.499 177.584 0.023 0.000 1.169 82 A CA 2.218 54.255 52.037 0.001 0.000 0.635 82 A CB -0.818 18.115 19.000 -0.112 0.000 0.810 82 A HN 0.963 nan 8.150 nan 0.000 0.446 83 Y N 0.594 120.907 120.300 0.022 0.000 2.403 83 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 83 Y C 2.852 178.742 175.900 -0.016 0.000 1.143 83 Y CA 0.444 58.550 58.100 0.011 0.000 1.257 83 Y CB -0.203 38.250 38.460 -0.012 0.000 0.984 83 Y HN 0.313 nan 8.280 nan 0.000 0.550 84 S N -0.581 115.109 115.700 -0.017 0.000 2.380 84 S HA -0.244 4.226 4.470 0.000 0.000 0.229 84 S C 1.338 175.831 174.600 -0.177 0.000 1.043 84 S CA 1.650 59.739 58.200 -0.185 0.000 1.038 84 S CB -0.408 62.529 63.200 -0.440 0.000 0.872 84 S HN 0.593 nan 8.310 nan 0.000 0.456 85 H N 0.169 119.377 119.070 0.230 0.000 2.551 85 H HA 0.167 4.723 4.556 0.000 0.000 0.266 85 H C 2.068 177.620 175.328 0.373 0.000 0.964 85 H CA 1.553 57.750 56.048 0.248 0.000 1.180 85 H CB -0.163 29.737 29.762 0.231 0.000 1.408 85 H HN 0.648 nan 8.280 nan 0.000 0.563 86 T N -3.730 111.090 114.554 0.443 0.000 2.969 86 T HA 0.114 4.464 4.350 0.000 0.000 0.258 86 T C 0.868 175.694 174.700 0.210 0.000 0.962 86 T CA -0.239 62.093 62.100 0.387 0.000 0.903 86 T CB 0.041 69.074 68.868 0.274 0.000 1.177 86 T HN 0.024 nan 8.240 nan 0.000 0.511 87 S N 1.635 117.430 115.700 0.157 0.000 2.464 87 S HA 0.429 4.899 4.470 0.000 0.000 0.313 87 S C 1.194 175.644 174.600 -0.251 0.000 1.078 87 S CA -0.571 57.585 58.200 -0.074 0.000 1.096 87 S CB 0.279 63.428 63.200 -0.085 0.000 1.032 87 S HN 0.255 nan 8.310 nan 0.000 0.498 88 V N 5.166 124.806 119.914 -0.458 0.000 2.720 88 V HA -0.136 3.984 4.120 0.000 0.000 0.256 88 V C 2.559 178.525 176.094 -0.215 0.000 1.082 88 V CA 2.036 64.062 62.300 -0.458 0.000 1.101 88 V CB -1.047 30.517 31.823 -0.431 0.000 0.693 88 V HN 0.890 nan 8.190 nan 0.000 0.479 89 A N -0.110 122.600 122.820 -0.183 0.000 1.930 89 A HA -0.104 4.216 4.320 0.000 0.000 0.217 89 A C 2.157 179.671 177.584 -0.117 0.000 1.175 89 A CA 1.505 53.459 52.037 -0.138 0.000 0.627 89 A CB -0.389 18.514 19.000 -0.162 0.000 0.815 89 A HN 0.502 nan 8.150 nan 0.000 0.443 90 I N -0.775 119.723 120.570 -0.120 0.000 2.353 90 I HA -0.173 3.997 4.170 0.000 0.000 0.248 90 I C 2.377 178.473 176.117 -0.035 0.000 1.119 90 I CA 0.829 62.081 61.300 -0.080 0.000 1.417 90 I CB -0.154 37.808 38.000 -0.063 0.000 1.078 90 I HN 0.421 nan 8.210 nan 0.000 0.421 91 L N 0.888 122.094 121.223 -0.029 0.000 1.989 91 L HA -0.255 4.085 4.340 0.000 0.000 0.211 91 L C 1.921 178.795 176.870 0.006 0.000 1.071 91 L CA 2.100 56.945 54.840 0.009 0.000 0.749 91 L CB -0.843 41.233 42.059 0.028 0.000 0.890 91 L HN 0.157 nan 8.230 nan 0.000 0.431 92 D N -0.104 120.287 120.400 -0.015 0.000 2.178 92 D HA -0.136 4.504 4.640 0.000 0.000 0.201 92 D C 2.181 178.504 176.300 0.037 0.000 0.980 92 D CA 1.427 55.431 54.000 0.006 0.000 0.842 92 D CB -0.154 40.642 40.800 -0.007 0.000 0.948 92 D HN 0.552 nan 8.370 nan 0.000 0.472 93 A N 0.513 123.354 122.820 0.034 0.000 1.898 93 A HA -0.102 4.218 4.320 0.000 0.000 0.216 93 A C 2.357 179.991 177.584 0.083 0.000 1.181 93 A CA 0.788 52.880 52.037 0.091 0.000 0.620 93 A CB -0.727 18.267 19.000 -0.010 0.000 0.819 93 A HN 0.217 nan 8.150 nan 0.000 0.442 94 L N -0.431 120.818 121.223 0.042 0.000 2.131 94 L HA -0.207 4.134 4.340 0.000 0.000 0.210 94 L C 2.113 179.008 176.870 0.043 0.000 1.092 94 L CA 1.483 56.348 54.840 0.041 0.000 0.759 94 L CB -0.640 41.436 42.059 0.028 0.000 0.903 94 L HN 0.492 nan 8.230 nan 0.000 0.435 95 N N -0.926 117.798 118.700 0.040 0.000 2.453 95 N HA -0.144 4.596 4.740 0.000 0.000 0.183 95 N C 1.642 177.172 175.510 0.033 0.000 1.041 95 N CA 1.319 54.389 53.050 0.034 0.000 0.900 95 N CB 0.087 38.592 38.487 0.030 0.000 0.961 95 N HN 0.441 nan 8.380 nan 0.000 0.443 96 T N -2.713 111.866 114.554 0.043 0.000 3.088 96 T HA 0.047 4.398 4.350 0.000 0.000 0.259 96 T C 1.042 175.760 174.700 0.031 0.000 1.122 96 T CA 0.121 62.239 62.100 0.029 0.000 1.095 96 T CB -0.406 68.474 68.868 0.019 0.000 0.930 96 T HN 0.086 nan 8.240 nan 0.000 0.508 97 C N 3.854 123.180 119.300 0.044 0.000 3.247 97 C HA 0.260 4.720 4.460 0.000 0.000 0.573 97 C C 0.315 175.324 174.990 0.031 0.000 1.106 97 C CA -1.555 57.488 59.018 0.042 0.000 1.209 97 C CB -2.246 25.523 27.740 0.048 0.000 1.460 97 C HN 0.484 nan 8.230 nan 0.000 0.634 98 D N 1.138 121.552 120.400 0.024 0.000 2.434 98 D HA 0.268 4.908 4.640 0.000 0.000 0.252 98 D C 1.271 177.582 176.300 0.020 0.000 1.185 98 D CA 1.596 55.608 54.000 0.019 0.000 0.886 98 D CB 0.800 41.608 40.800 0.014 0.000 1.148 98 D HN 0.760 nan 8.370 nan 0.000 0.483 99 G N 1.981 110.792 108.800 0.019 0.000 2.225 99 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 99 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 99 G C 0.270 175.183 174.900 0.021 0.000 0.988 99 G CA -0.136 44.975 45.100 0.018 0.000 0.625 99 G HN 0.475 nan 8.290 nan 0.000 0.527 100 L N 2.909 124.147 121.223 0.025 0.000 2.319 100 L HA 0.602 4.942 4.340 0.000 0.000 0.280 100 L C -1.802 175.082 176.870 0.024 0.000 1.099 100 L CA -1.936 52.921 54.840 0.029 0.000 0.828 100 L CB 0.608 42.689 42.059 0.038 0.000 1.150 100 L HN -0.053 nan 8.230 nan 0.000 0.442 101 P HA 0.192 nan 4.420 nan 0.000 0.276 101 P C -1.321 175.989 177.300 0.016 0.000 1.235 101 P CA -0.125 62.985 63.100 0.016 0.000 0.772 101 P CB 0.952 32.660 31.700 0.013 0.000 0.871 102 V N 4.572 124.493 119.914 0.012 0.000 2.531 102 V HA 0.354 4.474 4.120 0.000 0.000 0.301 102 V C -0.108 175.985 176.094 -0.001 0.000 1.034 102 V CA -0.660 61.643 62.300 0.006 0.000 0.865 102 V CB 2.362 34.190 31.823 0.008 0.000 0.995 102 V HN 0.213 nan 8.190 nan 0.000 0.424 103 V N 3.797 123.705 119.914 -0.011 0.000 2.495 103 V HA 0.453 4.573 4.120 0.000 0.000 0.298 103 V C -0.068 175.992 176.094 -0.058 0.000 1.031 103 V CA -0.653 61.634 62.300 -0.021 0.000 0.871 103 V CB 1.883 33.700 31.823 -0.010 0.000 0.988 103 V HN 0.958 nan 8.190 nan 0.000 0.432 104 E N 3.480 123.639 120.200 -0.068 0.000 2.227 104 E HA 0.608 4.958 4.350 0.000 0.000 0.282 104 E C -1.541 174.929 176.600 -0.217 0.000 1.015 104 E CA -0.356 55.960 56.400 -0.140 0.000 0.823 104 E CB 1.763 31.416 29.700 -0.078 0.000 1.081 104 E HN 0.482 nan 8.360 nan 0.000 0.396 105 V N 5.103 124.781 119.914 -0.393 0.000 2.604 105 V HA 0.340 4.460 4.120 0.000 0.000 0.305 105 V C -0.735 174.967 176.094 -0.653 0.000 1.043 105 V CA -0.806 61.230 62.300 -0.440 0.000 0.888 105 V CB 1.895 33.356 31.823 -0.603 0.000 0.995 105 V HN 0.710 nan 8.190 nan 0.000 0.429 106 H N 4.271 123.282 119.070 -0.099 0.000 2.589 106 H HA 0.491 5.047 4.556 0.000 0.000 0.351 106 H C 0.643 175.971 175.328 0.001 0.000 1.074 106 H CA -0.501 55.530 56.048 -0.028 0.000 1.203 106 H CB 2.549 32.308 29.762 -0.005 0.000 1.558 106 H HN 0.487 nan 8.280 nan 0.000 0.522 107 I N 1.229 121.902 120.570 0.171 0.000 2.163 107 I HA -0.186 3.984 4.170 0.000 0.000 0.240 107 I C 1.372 177.540 176.117 0.085 0.000 1.081 107 I CA 0.968 62.367 61.300 0.165 0.000 1.353 107 I CB 0.065 38.239 38.000 0.290 0.000 1.054 107 I HN 0.426 nan 8.210 nan 0.000 0.407 108 S N 0.984 116.704 115.700 0.033 0.000 2.632 108 S HA 0.125 4.596 4.470 0.000 0.000 0.267 108 S C 0.132 174.714 174.600 -0.030 0.000 1.276 108 S CA -0.719 57.428 58.200 -0.089 0.000 0.998 108 S CB 1.053 64.092 63.200 -0.268 0.000 0.953 108 S HN 0.233 nan 8.310 nan 0.000 0.547 109 N N 1.308 119.976 118.700 -0.054 0.000 2.482 109 N HA 0.135 4.875 4.740 0.000 0.000 0.242 109 N C 1.094 176.534 175.510 -0.117 0.000 1.100 109 N CA -0.843 52.188 53.050 -0.032 0.000 0.946 109 N CB -0.286 38.202 38.487 0.002 0.000 1.227 109 N HN 0.772 nan 8.380 nan 0.000 0.508 110 I N 0.326 120.757 120.570 -0.232 0.000 2.530 110 I HA -0.177 3.993 4.170 0.000 0.000 0.257 110 I C 0.906 176.793 176.117 -0.383 0.000 1.179 110 I CA 1.073 62.171 61.300 -0.337 0.000 1.440 110 I CB -0.313 37.407 38.000 -0.466 0.000 1.087 110 I HN 0.370 nan 8.210 nan 0.000 0.440 111 H N 1.466 120.424 119.070 -0.185 0.000 2.547 111 H HA 0.078 4.634 4.556 0.000 0.000 0.272 111 H C 1.169 176.301 175.328 -0.327 0.000 0.989 111 H CA 0.786 56.593 56.048 -0.401 0.000 1.214 111 H CB 0.023 29.599 29.762 -0.311 0.000 1.389 111 H HN 0.653 nan 8.280 nan 0.000 0.577 112 Q N 0.392 120.149 119.800 -0.072 0.000 2.220 112 Q HA 0.171 4.511 4.340 0.000 0.000 0.205 112 Q C 0.565 176.559 176.000 -0.009 0.000 0.865 112 Q CA -0.075 55.710 55.803 -0.030 0.000 0.960 112 Q CB 1.030 29.748 28.738 -0.034 0.000 1.097 112 Q HN 0.332 nan 8.270 nan 0.000 0.493 113 R N 0.270 120.773 120.500 0.005 0.000 3.107 113 R HA 0.303 4.643 4.340 0.000 0.000 0.220 113 R C -0.380 175.845 176.300 -0.126 0.000 1.602 113 R CA -0.932 55.121 56.100 -0.078 0.000 1.005 113 R CB 0.482 30.687 30.300 -0.159 0.000 2.057 113 R HN 0.007 nan 8.270 nan 0.000 0.531 114 E N 1.740 121.720 120.200 -0.366 0.000 2.437 114 E HA -0.047 4.303 4.350 0.000 0.000 0.263 114 E C -1.885 174.187 176.600 -0.879 0.000 1.030 114 E CA -0.663 55.380 56.400 -0.594 0.000 0.934 114 E CB 0.145 29.296 29.700 -0.915 0.000 0.943 114 E HN 0.249 nan 8.360 nan 0.000 0.444 115 P HA -0.200 nan 4.420 nan 0.000 0.217 115 P C 0.692 177.577 177.300 -0.691 0.000 1.148 115 P CA 1.157 63.647 63.100 -1.017 0.000 0.828 115 P CB -0.030 31.413 31.700 -0.427 0.000 0.783 116 F N -1.147 118.594 119.950 -0.348 0.000 2.502 116 F HA 0.074 4.601 4.527 0.000 0.000 0.298 116 F C 1.677 177.257 175.800 -0.368 0.000 1.111 116 F CA 0.497 58.349 58.000 -0.246 0.000 1.445 116 F CB -1.217 37.687 39.000 -0.159 0.000 1.081 116 F HN -0.226 nan 8.300 nan 0.000 0.558 117 R N -0.229 119.782 120.500 -0.814 0.000 2.297 117 R HA 0.073 4.413 4.340 0.000 0.000 0.197 117 R C 1.438 177.563 176.300 -0.292 0.000 0.943 117 R CA 0.568 56.149 56.100 -0.864 0.000 1.038 117 R CB -0.680 29.195 30.300 -0.708 0.000 0.957 117 R HN 0.541 nan 8.270 nan 0.000 0.484 118 H N -0.990 117.917 119.070 -0.271 0.000 2.491 118 H HA -0.041 4.515 4.556 0.000 0.000 0.290 118 H C 0.614 175.947 175.328 0.008 0.000 1.050 118 H CA 0.347 56.317 56.048 -0.130 0.000 1.309 118 H CB 0.197 29.944 29.762 -0.026 0.000 1.392 118 H HN 0.134 nan 8.280 nan 0.000 0.554 119 H N 0.489 119.611 119.070 0.086 0.000 2.457 119 H HA 0.319 4.875 4.556 0.000 0.000 0.335 119 H C -1.029 174.369 175.328 0.116 0.000 1.115 119 H CA -0.317 55.767 56.048 0.060 0.000 1.219 119 H CB 1.950 31.696 29.762 -0.026 0.000 1.471 119 H HN 0.023 nan 8.280 nan 0.000 0.491 120 S N 4.257 119.519 115.700 -0.729 0.000 2.594 120 S HA 0.203 4.673 4.470 0.000 0.000 0.296 120 S C 0.094 174.302 174.600 -0.654 0.000 1.124 120 S CA -0.626 57.264 58.200 -0.517 0.000 1.011 120 S CB 0.635 63.730 63.200 -0.174 0.000 1.016 120 S HN 0.650 nan 8.310 nan 0.000 0.485 121 Y N 3.089 123.229 120.300 -0.268 0.000 2.352 121 Y HA -0.069 4.481 4.550 0.000 0.000 0.292 121 Y C 2.252 178.129 175.900 -0.039 0.000 1.136 121 Y CA 1.064 59.130 58.100 -0.057 0.000 1.227 121 Y CB 0.107 38.606 38.460 0.064 0.000 0.991 121 Y HN 0.589 nan 8.280 nan 0.000 0.545 122 V N -1.375 118.597 119.914 0.097 0.000 2.515 122 V HA -0.248 3.872 4.120 0.000 0.000 0.250 122 V C 2.082 178.200 176.094 0.040 0.000 1.058 122 V CA 1.884 64.223 62.300 0.065 0.000 1.064 122 V CB -0.591 31.258 31.823 0.043 0.000 0.675 122 V HN 0.311 nan 8.190 nan 0.000 0.461 123 S N -0.411 115.297 115.700 0.013 0.000 2.419 123 S HA -0.267 4.203 4.470 0.000 0.000 0.235 123 S C 1.936 176.553 174.600 0.027 0.000 1.019 123 S CA 1.312 59.522 58.200 0.016 0.000 0.982 123 S CB -0.284 62.913 63.200 -0.006 0.000 0.789 123 S HN 0.684 nan 8.310 nan 0.000 0.490 124 Q N 0.060 119.885 119.800 0.041 0.000 2.224 124 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 124 Q C 2.272 178.303 176.000 0.053 0.000 0.970 124 Q CA 1.043 56.882 55.803 0.060 0.000 0.865 124 Q CB -0.016 28.782 28.738 0.100 0.000 0.922 124 Q HN 0.266 nan 8.270 nan 0.000 0.445 125 R N 0.449 120.979 120.500 0.049 0.000 2.225 125 R HA 0.219 4.559 4.340 0.000 0.000 0.194 125 R C -0.049 176.269 176.300 0.029 0.000 0.957 125 R CA 0.606 56.730 56.100 0.040 0.000 1.042 125 R CB -0.011 30.313 30.300 0.041 0.000 1.004 125 R HN 0.068 nan 8.270 nan 0.000 0.509 126 A N 1.345 124.181 122.820 0.026 0.000 2.531 126 A HA 0.055 4.375 4.320 0.000 0.000 0.236 126 A C 0.213 177.806 177.584 0.015 0.000 1.062 126 A CA 0.263 52.310 52.037 0.016 0.000 0.760 126 A CB 0.141 19.148 19.000 0.012 0.000 0.995 126 A HN 0.489 nan 8.150 nan 0.000 0.501 127 D N 1.759 122.166 120.400 0.011 0.000 2.117 127 D HA 0.003 4.643 4.640 0.000 0.000 0.198 127 D C 0.986 177.290 176.300 0.007 0.000 0.982 127 D CA 1.928 55.933 54.000 0.009 0.000 0.828 127 D CB 0.112 40.916 40.800 0.007 0.000 0.967 127 D HN 0.672 nan 8.370 nan 0.000 0.464 128 G N -0.302 108.502 108.800 0.006 0.000 2.612 128 G HA2 0.509 4.469 3.960 0.000 0.000 0.298 128 G HA3 0.509 4.469 3.960 0.000 0.000 0.298 128 G C -1.320 173.588 174.900 0.012 0.000 1.336 128 G CA -0.376 44.728 45.100 0.008 0.000 0.953 128 G HN -0.040 nan 8.290 nan 0.000 0.482 129 V N 0.741 120.671 119.914 0.026 0.000 2.577 129 V HA 0.589 4.709 4.120 0.000 0.000 0.303 129 V C -0.570 175.563 176.094 0.065 0.000 1.042 129 V CA -0.716 61.613 62.300 0.048 0.000 0.872 129 V CB 1.714 33.584 31.823 0.078 0.000 0.998 129 V HN 0.606 nan 8.190 nan 0.000 0.423 130 V N 3.523 123.476 119.914 0.066 0.000 2.487 130 V HA 0.916 5.036 4.120 0.000 0.000 0.298 130 V C 0.066 176.231 176.094 0.117 0.000 1.028 130 V CA -0.338 62.019 62.300 0.095 0.000 0.860 130 V CB 1.747 33.635 31.823 0.107 0.000 0.991 130 V HN 1.062 nan 8.190 nan 0.000 0.427 131 A N 3.020 125.928 122.820 0.147 0.000 2.422 131 A HA 0.794 5.114 4.320 0.000 0.000 0.302 131 A C 0.740 178.397 177.584 0.121 0.000 1.041 131 A CA -0.005 52.129 52.037 0.162 0.000 0.708 131 A CB 1.619 20.729 19.000 0.183 0.000 1.257 131 A HN 2.075 nan 8.150 nan 0.000 0.414 132 G N -0.112 108.745 108.800 0.095 0.000 2.153 132 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 132 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 132 G C 0.600 175.543 174.900 0.070 0.000 0.994 132 G CA 0.484 45.622 45.100 0.063 0.000 0.698 132 G HN 1.284 nan 8.290 nan 0.000 0.521 133 C N 1.316 120.669 119.300 0.088 0.000 2.435 133 C HA 0.614 5.074 4.460 0.000 0.000 0.326 133 C C 2.023 177.032 174.990 0.032 0.000 1.328 133 C CA 0.153 59.223 59.018 0.087 0.000 1.741 133 C CB -1.507 26.332 27.740 0.164 0.000 1.998 133 C HN 1.839 nan 8.230 nan 0.000 0.585 134 G N 1.451 110.280 108.800 0.049 0.000 2.633 134 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 134 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 134 G C 0.846 175.802 174.900 0.094 0.000 1.310 134 G CA 0.543 45.680 45.100 0.062 0.000 0.914 134 G HN 1.044 nan 8.290 nan 0.000 0.569 135 V N -2.026 117.958 119.914 0.116 0.000 2.913 135 V HA -0.046 4.075 4.120 0.000 0.000 0.260 135 V C 2.445 178.607 176.094 0.115 0.000 1.098 135 V CA 2.883 65.302 62.300 0.199 0.000 1.121 135 V CB -0.547 31.335 31.823 0.098 0.000 0.714 135 V HN 0.858 nan 8.190 nan 0.000 0.487 136 Q N 1.298 121.062 119.800 -0.060 0.000 2.226 136 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 136 Q C 2.170 177.861 176.000 -0.514 0.000 0.975 136 Q CA 1.720 57.351 55.803 -0.288 0.000 0.866 136 Q CB -0.589 27.941 28.738 -0.347 0.000 0.915 136 Q HN 0.727 nan 8.270 nan 0.000 0.440 137 G N -0.242 108.397 108.800 -0.268 0.000 2.442 137 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 137 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 137 G C 0.792 175.632 174.900 -0.099 0.000 1.141 137 G CA 0.919 45.913 45.100 -0.178 0.000 0.763 137 G HN 0.435 nan 8.290 nan 0.000 0.554 138 Y N 0.367 120.626 120.300 -0.068 0.000 2.207 138 Y HA -0.110 4.440 4.550 0.000 0.000 0.287 138 Y C 3.006 178.910 175.900 0.006 0.000 1.156 138 Y CA 0.963 59.064 58.100 0.001 0.000 1.182 138 Y CB -0.318 38.166 38.460 0.040 0.000 0.979 138 Y HN 0.074 nan 8.280 nan 0.000 0.521 139 V N -0.617 119.343 119.914 0.078 0.000 2.358 139 V HA -0.295 3.825 4.120 0.000 0.000 0.246 139 V C 2.074 178.274 176.094 0.177 0.000 1.047 139 V CA 1.681 64.023 62.300 0.070 0.000 1.035 139 V CB -0.850 30.953 31.823 -0.033 0.000 0.658 139 V HN 0.394 nan 8.190 nan 0.000 0.452 140 F N 1.016 121.009 119.950 0.072 0.000 2.095 140 F HA -0.173 4.354 4.527 0.000 0.000 0.298 140 F C 2.550 178.362 175.800 0.021 0.000 1.104 140 F CA 0.980 59.003 58.000 0.039 0.000 1.232 140 F CB -0.851 38.164 39.000 0.024 0.000 0.987 140 F HN 0.312 nan 8.300 nan 0.000 0.475 141 G N 0.084 109.006 108.800 0.202 0.000 2.440 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 141 G C 1.646 176.599 174.900 0.087 0.000 1.154 141 G CA 1.124 46.282 45.100 0.097 0.000 0.767 141 G HN 0.233 nan 8.290 nan 0.000 0.552 142 V N 0.353 120.336 119.914 0.115 0.000 2.427 142 V HA -0.109 4.011 4.120 0.000 0.000 0.248 142 V C 2.656 178.770 176.094 0.033 0.000 1.051 142 V CA 2.202 64.556 62.300 0.090 0.000 1.048 142 V CB -0.264 31.635 31.823 0.127 0.000 0.666 142 V HN 0.387 nan 8.190 nan 0.000 0.456 143 E N -0.057 120.182 120.200 0.065 0.000 2.106 143 E HA -0.224 4.126 4.350 0.000 0.000 0.192 143 E C 2.293 178.859 176.600 -0.058 0.000 0.984 143 E CA 1.079 57.470 56.400 -0.015 0.000 0.806 143 E CB -0.148 29.619 29.700 0.112 0.000 0.750 143 E HN 0.416 nan 8.360 nan 0.000 0.458 144 R N 0.227 120.728 120.500 0.002 0.000 2.092 144 R HA -0.037 4.303 4.340 0.000 0.000 0.231 144 R C 1.866 178.147 176.300 -0.031 0.000 1.119 144 R CA 1.046 57.136 56.100 -0.017 0.000 0.970 144 R CB -0.299 30.003 30.300 0.003 0.000 0.864 144 R HN 0.155 nan 8.270 nan 0.000 0.440 145 I N 0.882 121.440 120.570 -0.020 0.000 2.226 145 I HA -0.164 4.006 4.170 0.000 0.000 0.245 145 I C 2.207 178.295 176.117 -0.048 0.000 1.100 145 I CA 1.541 62.831 61.300 -0.017 0.000 1.374 145 I CB -1.416 36.588 38.000 0.007 0.000 1.057 145 I HN 0.318 nan 8.210 nan 0.000 0.413 146 A N 0.803 123.557 122.820 -0.109 0.000 1.940 146 A HA -0.114 4.206 4.320 0.000 0.000 0.219 146 A C 2.504 180.005 177.584 -0.138 0.000 1.176 146 A CA 1.957 53.886 52.037 -0.180 0.000 0.631 146 A CB -0.583 18.127 19.000 -0.484 0.000 0.814 146 A HN 0.431 nan 8.150 nan 0.000 0.446 147 A N -0.883 121.865 122.820 -0.120 0.000 1.975 147 A HA 0.235 4.555 4.320 0.000 0.000 0.215 147 A C 2.068 179.630 177.584 -0.036 0.000 1.170 147 A CA 1.026 53.022 52.037 -0.068 0.000 0.656 147 A CB -0.324 18.642 19.000 -0.056 0.000 0.821 147 A HN 0.440 nan 8.150 nan 0.000 0.449 148 L N -1.176 120.028 121.223 -0.030 0.000 2.162 148 L HA -0.002 4.338 4.340 0.000 0.000 0.205 148 L C 2.957 179.822 176.870 -0.008 0.000 1.086 148 L CA 0.826 55.657 54.840 -0.014 0.000 0.778 148 L CB -0.366 41.688 42.059 -0.009 0.000 0.928 148 L HN 0.397 nan 8.230 nan 0.000 0.446 149 A N 0.408 123.222 122.820 -0.010 0.000 1.929 149 A HA 0.079 4.399 4.320 0.000 0.000 0.216 149 A C 1.647 179.231 177.584 0.001 0.000 1.176 149 A CA 0.903 52.940 52.037 -0.000 0.000 0.628 149 A CB -1.073 17.929 19.000 0.003 0.000 0.816 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.797 108.800 -0.005 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 45.101 45.100 0.002 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925