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 1d0i_1_I 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 R N 1.388 121.896 120.500 0.013 0.000 2.337 2 R HA 0.623 4.964 4.340 0.002 0.000 0.319 2 R C 0.237 176.545 176.300 0.014 0.000 0.954 2 R CA -0.319 55.788 56.100 0.012 0.000 0.840 2 R CB 1.826 32.135 30.300 0.015 0.000 1.164 2 R HN 0.248 nan 8.270 nan 0.000 0.472 3 S N 1.979 117.687 115.700 0.013 0.000 2.661 3 S HA 0.151 4.622 4.470 0.002 0.000 0.265 3 S C 1.223 175.834 174.600 0.019 0.000 1.225 3 S CA -0.710 57.501 58.200 0.017 0.000 0.986 3 S CB 0.674 63.886 63.200 0.019 0.000 1.008 3 S HN 0.414 nan 8.310 nan 0.000 0.565 4 L N 0.862 122.102 121.223 0.027 0.000 2.131 4 L HA 0.062 4.403 4.340 0.002 0.000 0.210 4 L C 2.848 179.734 176.870 0.028 0.000 1.092 4 L CA 2.027 56.889 54.840 0.035 0.000 0.759 4 L CB -1.518 40.576 42.059 0.058 0.000 0.903 4 L HN 0.945 nan 8.230 nan 0.000 0.435 5 A N -0.573 122.262 122.820 0.025 0.000 1.972 5 A HA -0.203 4.118 4.320 0.002 0.000 0.219 5 A C 2.051 179.638 177.584 0.004 0.000 1.169 5 A CA 2.017 54.063 52.037 0.016 0.000 0.635 5 A CB -0.728 18.282 19.000 0.016 0.000 0.810 5 A HN 0.604 nan 8.150 nan 0.000 0.446 6 N N -1.117 117.584 118.700 0.001 0.000 2.415 6 N HA 0.393 5.134 4.740 0.002 0.000 0.176 6 N C 0.117 175.611 175.510 -0.027 0.000 1.042 6 N CA 0.514 53.558 53.050 -0.010 0.000 0.902 6 N CB 0.251 38.735 38.487 -0.006 0.000 0.986 6 N HN 0.494 nan 8.380 nan 0.000 0.447 7 A N 0.445 123.247 122.820 -0.029 0.000 2.605 7 A HA 0.420 4.741 4.320 0.002 0.000 0.294 7 A C -2.834 174.717 177.584 -0.054 0.000 1.062 7 A CA -1.183 50.811 52.037 -0.072 0.000 0.682 7 A CB 1.034 19.984 19.000 -0.082 0.000 1.278 7 A HN -0.183 nan 8.150 nan 0.000 0.410 8 P HA 0.396 nan 4.420 nan 0.000 0.272 8 P C -0.575 176.781 177.300 0.093 0.000 1.230 8 P CA 0.039 63.133 63.100 -0.011 0.000 0.788 8 P CB 0.557 32.241 31.700 -0.027 0.000 0.949 9 I N 2.017 122.659 120.570 0.121 0.000 2.371 9 I HA 0.193 4.364 4.170 0.002 0.000 0.290 9 I C 1.053 177.274 176.117 0.173 0.000 1.028 9 I CA -0.609 60.773 61.300 0.137 0.000 1.345 9 I CB 0.667 38.725 38.000 0.098 0.000 1.407 9 I HN 0.287 nan 8.210 nan 0.000 0.501 10 M N 8.248 127.925 119.600 0.128 0.000 2.146 10 M HA 0.368 4.849 4.480 0.002 0.000 0.357 10 M C -0.905 175.371 176.300 -0.040 0.000 1.261 10 M CA 0.206 55.486 55.300 -0.034 0.000 1.106 10 M CB 0.323 32.730 32.600 -0.322 0.000 1.612 10 M HN 0.293 nan 8.290 nan 0.000 0.470 11 I N 7.707 128.237 120.570 -0.066 0.000 2.359 11 I HA 0.304 4.475 4.170 0.002 0.000 0.284 11 I C -1.008 174.947 176.117 -0.269 0.000 1.018 11 I CA -0.320 60.921 61.300 -0.099 0.000 1.173 11 I CB 0.280 38.257 38.000 -0.039 0.000 1.326 11 I HN 0.709 nan 8.210 nan 0.000 0.462 12 L N 6.747 127.879 121.223 -0.152 0.000 2.287 12 L HA 0.473 4.814 4.340 0.002 0.000 0.287 12 L C -0.060 176.770 176.870 -0.067 0.000 1.022 12 L CA -0.387 54.396 54.840 -0.095 0.000 0.814 12 L CB 1.405 43.471 42.059 0.012 0.000 1.217 12 L HN 0.519 nan 8.230 nan 0.000 0.420 13 N N 2.258 120.920 118.700 -0.063 0.000 2.342 13 N HA 0.380 5.122 4.740 0.002 0.000 0.293 13 N C 0.014 175.563 175.510 0.066 0.000 1.026 13 N CA -0.262 52.785 53.050 -0.005 0.000 0.857 13 N CB 2.734 41.188 38.487 -0.056 0.000 1.256 13 N HN 0.717 nan 8.380 nan 0.000 0.484 14 G N 1.631 110.464 108.800 0.056 0.000 2.494 14 G HA2 0.304 4.265 3.960 0.002 0.000 0.270 14 G HA3 0.304 4.265 3.960 0.002 0.000 0.270 14 G C -2.457 172.437 174.900 -0.011 0.000 1.423 14 G CA -0.787 44.347 45.100 0.056 0.000 1.055 14 G HN 0.288 nan 8.290 nan 0.000 0.536 15 P HA 0.064 nan 4.420 nan 0.000 0.269 15 P C -0.221 177.007 177.300 -0.119 0.000 1.209 15 P CA 0.097 63.105 63.100 -0.152 0.000 0.776 15 P CB 0.885 32.372 31.700 -0.355 0.000 0.876 16 N N -0.181 118.468 118.700 -0.086 0.000 2.967 16 N HA -0.163 4.578 4.740 0.002 0.000 0.218 16 N C 1.134 176.589 175.510 -0.092 0.000 0.870 16 N CA 1.014 54.009 53.050 -0.091 0.000 1.030 16 N CB -1.765 36.650 38.487 -0.119 0.000 1.027 16 N HN 0.406 nan 8.380 nan 0.000 0.603 17 L N 1.786 122.975 121.223 -0.057 0.000 2.275 17 L HA -0.081 4.260 4.340 0.002 0.000 0.215 17 L C 2.137 179.009 176.870 0.004 0.000 1.119 17 L CA 1.417 56.241 54.840 -0.028 0.000 0.790 17 L CB -0.467 41.611 42.059 0.032 0.000 0.919 17 L HN 0.346 nan 8.230 nan 0.000 0.443 18 N N 1.128 119.838 118.700 0.017 0.000 2.430 18 N HA -0.200 4.541 4.740 0.002 0.000 0.186 18 N C 1.334 176.847 175.510 0.005 0.000 1.032 18 N CA 1.258 54.327 53.050 0.032 0.000 0.893 18 N CB -0.304 38.209 38.487 0.043 0.000 0.957 18 N HN 0.427 nan 8.380 nan 0.000 0.442 19 L N 0.272 121.480 121.223 -0.025 0.000 2.700 19 L HA 0.289 4.630 4.340 0.002 0.000 0.234 19 L C 0.356 177.196 176.870 -0.049 0.000 1.156 19 L CA -0.727 54.092 54.840 -0.034 0.000 0.946 19 L CB -0.101 41.928 42.059 -0.049 0.000 1.216 19 L HN 0.029 nan 8.230 nan 0.000 0.493 20 L N 1.242 122.436 121.223 -0.048 0.000 2.559 20 L HA 0.147 4.488 4.340 0.002 0.000 0.282 20 L C 1.265 178.132 176.870 -0.004 0.000 1.232 20 L CA 1.744 56.561 54.840 -0.037 0.000 0.885 20 L CB 0.437 42.499 42.059 0.006 0.000 1.131 20 L HN 0.373 nan 8.230 nan 0.000 0.498 21 G N 2.350 111.161 108.800 0.017 0.000 2.234 21 G HA2 -0.295 3.666 3.960 0.002 0.000 0.235 21 G HA3 -0.295 3.666 3.960 0.002 0.000 0.235 21 G C 0.814 175.725 174.900 0.018 0.000 0.997 21 G CA 0.536 45.651 45.100 0.025 0.000 0.623 21 G HN 0.646 nan 8.290 nan 0.000 0.514 22 Q N -0.287 119.516 119.800 0.006 0.000 2.349 22 Q HA 0.230 4.571 4.340 0.002 0.000 0.209 22 Q C 1.197 177.204 176.000 0.012 0.000 0.920 22 Q CA 0.916 56.722 55.803 0.005 0.000 0.901 22 Q CB 0.295 29.031 28.738 -0.004 0.000 1.021 22 Q HN 0.657 nan 8.270 nan 0.000 0.519 23 R N 1.292 121.798 120.500 0.009 0.000 2.668 23 R HA 0.178 4.519 4.340 0.002 0.000 0.279 23 R C -0.780 175.570 176.300 0.082 0.000 0.976 23 R CA -0.853 55.262 56.100 0.025 0.000 0.978 23 R CB -0.108 30.186 30.300 -0.011 0.000 1.133 23 R HN 0.014 nan 8.270 nan 0.000 0.484 24 Q N 0.217 120.077 119.800 0.101 0.000 2.377 24 Q HA -0.155 4.186 4.340 0.002 0.000 0.368 24 Q C -1.490 174.612 176.000 0.170 0.000 1.284 24 Q CA 0.538 56.426 55.803 0.142 0.000 1.172 24 Q CB -0.988 27.867 28.738 0.195 0.000 1.331 24 Q HN 0.641 nan 8.270 nan 0.000 0.311 25 P HA -0.153 nan 4.420 nan 0.000 0.223 25 P C 0.390 177.728 177.300 0.064 0.000 1.151 25 P CA 1.443 64.599 63.100 0.093 0.000 0.787 25 P CB 0.283 32.019 31.700 0.059 0.000 0.788 26 E N 0.472 120.699 120.200 0.044 0.000 2.077 26 E HA -0.120 4.231 4.350 0.002 0.000 0.193 26 E C 2.200 178.789 176.600 -0.019 0.000 0.989 26 E CA 1.116 57.523 56.400 0.013 0.000 0.800 26 E CB -1.184 28.520 29.700 0.007 0.000 0.746 26 E HN 0.335 nan 8.360 nan 0.000 0.452 27 I N -0.951 119.595 120.570 -0.040 0.000 2.270 27 I HA -0.150 4.021 4.170 0.002 0.000 0.239 27 I C 1.646 177.595 176.117 -0.279 0.000 1.080 27 I CA 1.057 62.240 61.300 -0.196 0.000 1.383 27 I CB -0.213 37.626 38.000 -0.269 0.000 1.097 27 I HN 0.020 nan 8.210 nan 0.000 0.420 28 Y N 1.125 121.445 120.300 0.034 0.000 2.500 28 Y HA 0.352 4.904 4.550 0.003 0.000 0.270 28 Y C 1.391 177.314 175.900 0.037 0.000 1.134 28 Y CA 0.407 58.533 58.100 0.043 0.000 1.293 28 Y CB -0.126 38.361 38.460 0.045 0.000 1.063 28 Y HN 0.310 nan 8.280 nan 0.000 0.534 29 G N 0.170 109.053 108.800 0.138 0.000 2.728 29 G HA2 -0.218 3.743 3.960 0.002 0.000 0.294 29 G HA3 -0.218 3.743 3.960 0.002 0.000 0.294 29 G C 0.527 175.478 174.900 0.084 0.000 1.342 29 G CA -0.068 45.086 45.100 0.089 0.000 0.866 29 G HN 0.497 nan 8.290 nan 0.000 0.534 30 S N -0.867 114.864 115.700 0.052 0.000 2.629 30 S HA 0.346 4.817 4.470 0.002 0.000 0.236 30 S C 0.109 174.722 174.600 0.022 0.000 1.010 30 S CA 0.643 58.864 58.200 0.036 0.000 0.981 30 S CB 0.476 63.691 63.200 0.025 0.000 0.919 30 S HN 0.650 nan 8.310 nan 0.000 0.514 31 D N 3.586 124.001 120.400 0.024 0.000 2.339 31 D HA 0.308 4.949 4.640 0.002 0.000 0.245 31 D C 0.641 176.943 176.300 0.004 0.000 1.115 31 D CA 0.423 54.425 54.000 0.004 0.000 0.917 31 D CB 1.611 42.409 40.800 -0.004 0.000 1.192 31 D HN 0.480 nan 8.370 nan 0.000 0.428 32 T N -1.284 113.259 114.554 -0.019 0.000 2.881 32 T HA 0.179 4.530 4.350 0.002 0.000 0.278 32 T C 1.251 175.927 174.700 -0.040 0.000 0.982 32 T CA -0.806 61.281 62.100 -0.022 0.000 0.989 32 T CB 0.982 69.832 68.868 -0.030 0.000 1.058 32 T HN 0.101 nan 8.240 nan 0.000 0.529 33 L N 1.371 122.583 121.223 -0.018 0.000 2.079 33 L HA 0.093 4.434 4.340 0.002 0.000 0.210 33 L C 2.802 179.596 176.870 -0.126 0.000 1.081 33 L CA 2.284 57.125 54.840 0.000 0.000 0.752 33 L CB -1.467 40.651 42.059 0.098 0.000 0.896 33 L HN 0.958 nan 8.230 nan 0.000 0.433 34 A N -0.943 121.798 122.820 -0.133 0.000 1.902 34 A HA -0.230 4.091 4.320 0.002 0.000 0.217 34 A C 2.001 179.443 177.584 -0.236 0.000 1.181 34 A CA 1.900 53.811 52.037 -0.210 0.000 0.623 34 A CB -0.738 18.188 19.000 -0.123 0.000 0.818 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 D N -0.153 120.151 120.400 -0.160 0.000 2.117 35 D HA -0.113 4.528 4.640 0.002 0.000 0.197 35 D C 2.095 178.280 176.300 -0.191 0.000 0.987 35 D CA 1.510 55.425 54.000 -0.143 0.000 0.829 35 D CB -0.462 40.286 40.800 -0.088 0.000 0.961 35 D HN 0.247 nan 8.370 nan 0.000 0.460 36 V N 1.190 120.965 119.914 -0.231 0.000 2.295 36 V HA -0.236 3.885 4.120 0.002 0.000 0.246 36 V C 2.502 178.350 176.094 -0.411 0.000 1.049 36 V CA 1.880 63.996 62.300 -0.306 0.000 1.024 36 V CB -0.521 31.075 31.823 -0.378 0.000 0.648 36 V HN 0.230 nan 8.190 nan 0.000 0.447 37 E N 0.366 120.098 120.200 -0.780 0.000 2.085 37 E HA -0.242 4.109 4.350 0.002 0.000 0.194 37 E C 2.213 178.547 176.600 -0.445 0.000 0.994 37 E CA 1.428 57.168 56.400 -1.100 0.000 0.801 37 E CB -0.237 28.556 29.700 -1.512 0.000 0.743 37 E HN 0.564 nan 8.360 nan 0.000 0.453 38 A N 1.041 123.669 122.820 -0.321 0.000 1.902 38 A HA -0.154 4.167 4.320 0.002 0.000 0.217 38 A C 2.212 179.723 177.584 -0.121 0.000 1.181 38 A CA 1.266 53.195 52.037 -0.180 0.000 0.623 38 A CB -0.697 18.218 19.000 -0.141 0.000 0.818 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 L N -0.817 120.336 121.223 -0.117 0.000 2.083 39 L HA -0.261 4.080 4.340 0.002 0.000 0.209 39 L C 2.688 179.548 176.870 -0.017 0.000 1.083 39 L CA 1.307 56.112 54.840 -0.059 0.000 0.752 39 L CB -0.696 41.330 42.059 -0.054 0.000 0.899 39 L HN 0.499 nan 8.230 nan 0.000 0.433 40 C N -1.365 117.924 119.300 -0.018 0.000 2.466 40 C HA -0.085 4.376 4.460 0.002 0.000 0.278 40 C C 2.813 177.833 174.990 0.049 0.000 1.288 40 C CA 0.188 59.245 59.018 0.066 0.000 1.722 40 C CB -0.413 27.421 27.740 0.157 0.000 2.017 40 C HN 0.327 nan 8.230 nan 0.000 0.488 41 V N 1.578 121.489 119.914 -0.005 0.000 2.282 41 V HA -0.288 3.833 4.120 0.002 0.000 0.249 41 V C 2.572 178.674 176.094 0.013 0.000 1.057 41 V CA 2.334 64.634 62.300 -0.001 0.000 1.032 41 V CB -0.708 31.090 31.823 -0.043 0.000 0.645 41 V HN 0.603 nan 8.190 nan 0.000 0.447 42 K N 0.150 120.551 120.400 0.001 0.000 2.057 42 K HA -0.164 4.157 4.320 0.002 0.000 0.207 42 K C 2.171 178.795 176.600 0.040 0.000 1.049 42 K CA 1.577 57.870 56.287 0.010 0.000 0.931 42 K CB -0.309 32.190 32.500 -0.002 0.000 0.714 42 K HN 0.420 nan 8.250 nan 0.000 0.440 43 A N 1.032 123.892 122.820 0.067 0.000 1.898 43 A HA -0.052 4.269 4.320 0.002 0.000 0.216 43 A C 2.318 180.007 177.584 0.175 0.000 1.181 43 A CA 1.718 53.828 52.037 0.123 0.000 0.620 43 A CB -0.715 18.366 19.000 0.135 0.000 0.819 43 A HN 0.489 nan 8.150 nan 0.000 0.442 44 A N -0.042 122.856 122.820 0.132 0.000 1.898 44 A HA 0.178 4.499 4.320 0.002 0.000 0.216 44 A C 2.502 180.157 177.584 0.117 0.000 1.181 44 A CA 1.996 54.117 52.037 0.141 0.000 0.620 44 A CB -1.048 18.012 19.000 0.101 0.000 0.819 44 A HN 1.077 nan 8.150 nan 0.000 0.442 45 A N -0.047 122.812 122.820 0.066 0.000 1.940 45 A HA 0.115 4.436 4.320 0.002 0.000 0.219 45 A C 2.383 179.967 177.584 0.000 0.000 1.176 45 A CA 2.000 54.054 52.037 0.030 0.000 0.631 45 A CB -0.939 18.068 19.000 0.011 0.000 0.814 45 A HN 1.160 nan 8.150 nan 0.000 0.446 46 A N -1.905 120.900 122.820 -0.025 0.000 2.178 46 A HA -0.119 4.202 4.320 0.002 0.000 0.218 46 A C 1.574 178.939 177.584 -0.366 0.000 1.157 46 A CA 1.294 53.238 52.037 -0.155 0.000 0.689 46 A CB -0.600 18.303 19.000 -0.162 0.000 0.787 46 A HN 0.685 nan 8.150 nan 0.000 0.465 47 H N -1.818 117.266 119.070 0.024 0.000 2.674 47 H HA 0.283 4.840 4.556 0.002 0.000 0.274 47 H C 1.325 176.665 175.328 0.019 0.000 1.121 47 H CA 0.383 56.445 56.048 0.024 0.000 1.132 47 H CB 0.284 30.064 29.762 0.030 0.000 1.606 47 H HN 0.578 nan 8.280 nan 0.000 0.558 48 G N 1.195 110.032 108.800 0.062 0.000 2.198 48 G HA2 -0.211 3.750 3.960 0.002 0.000 0.257 48 G HA3 -0.211 3.750 3.960 0.002 0.000 0.257 48 G C 0.511 175.446 174.900 0.058 0.000 1.042 48 G CA 0.347 45.475 45.100 0.047 0.000 0.791 48 G HN 0.725 nan 8.290 nan 0.000 0.502 49 G N -1.696 107.150 108.800 0.075 0.000 3.105 49 G HA2 1.045 5.006 3.960 0.002 0.000 0.277 49 G HA3 1.045 5.006 3.960 0.002 0.000 0.277 49 G C -0.237 174.694 174.900 0.053 0.000 1.375 49 G CA 0.622 45.759 45.100 0.063 0.000 0.962 49 G HN 1.449 nan 8.290 nan 0.000 0.541 50 T N -3.063 111.520 114.554 0.047 0.000 2.841 50 T HA 0.742 5.093 4.350 0.002 0.000 0.296 50 T C -0.621 174.117 174.700 0.063 0.000 1.166 50 T CA -0.322 61.804 62.100 0.043 0.000 1.007 50 T CB 1.299 70.180 68.868 0.022 0.000 1.253 50 T HN 1.684 nan 8.240 nan 0.000 0.511 51 V N -1.547 118.410 119.914 0.073 0.000 2.914 51 V HA 0.842 4.963 4.120 0.002 0.000 0.314 51 V C -1.584 174.577 176.094 0.112 0.000 1.084 51 V CA -0.817 61.550 62.300 0.110 0.000 0.963 51 V CB 1.986 33.896 31.823 0.144 0.000 1.025 51 V HN 1.036 nan 8.190 nan 0.000 0.432 52 D N 2.733 123.213 120.400 0.134 0.000 2.446 52 D HA 0.360 5.001 4.640 0.002 0.000 0.251 52 D C -1.517 174.821 176.300 0.063 0.000 1.137 52 D CA -0.263 53.799 54.000 0.103 0.000 0.890 52 D CB 1.196 42.107 40.800 0.184 0.000 1.071 52 D HN 0.568 nan 8.370 nan 0.000 0.528 53 F N 4.333 124.238 119.950 -0.075 0.000 2.385 53 F HA 0.495 5.023 4.527 0.001 0.000 0.360 53 F C -0.264 175.460 175.800 -0.127 0.000 1.122 53 F CA -0.472 57.483 58.000 -0.076 0.000 1.090 53 F CB 0.574 39.541 39.000 -0.055 0.000 1.150 53 F HN 0.158 nan 8.300 nan 0.000 0.472 54 R N 4.101 124.372 120.500 -0.383 0.000 2.837 54 R HA 0.508 4.849 4.340 0.002 0.000 0.271 54 R C -1.440 174.767 176.300 -0.155 0.000 0.993 54 R CA -1.231 54.679 56.100 -0.316 0.000 0.931 54 R CB 2.305 32.158 30.300 -0.744 0.000 1.206 54 R HN 0.501 nan 8.270 nan 0.000 0.474 55 Q N 1.360 121.229 119.800 0.116 0.000 2.315 55 Q HA 0.449 4.790 4.340 0.002 0.000 0.273 55 Q C -1.765 174.458 176.000 0.373 0.000 1.053 55 Q CA -0.251 55.678 55.803 0.209 0.000 0.817 55 Q CB 2.701 31.517 28.738 0.130 0.000 1.326 55 Q HN 0.640 nan 8.270 nan 0.000 0.423 56 S N 2.494 118.362 115.700 0.281 0.000 2.556 56 S HA 0.481 4.952 4.470 0.002 0.000 0.271 56 S C -0.352 174.336 174.600 0.147 0.000 1.135 56 S CA -0.466 57.847 58.200 0.188 0.000 0.858 56 S CB 0.992 64.169 63.200 -0.038 0.000 1.114 56 S HN 0.672 nan 8.310 nan 0.000 0.468 57 N N 1.480 120.272 118.700 0.153 0.000 2.353 57 N HA 0.090 4.831 4.740 0.002 0.000 0.185 57 N C -0.505 175.051 175.510 0.077 0.000 1.098 57 N CA 0.406 53.483 53.050 0.045 0.000 0.872 57 N CB 0.002 38.447 38.487 -0.070 0.000 0.970 57 N HN 0.591 nan 8.380 nan 0.000 0.467 58 H N 0.623 119.737 119.070 0.072 0.000 2.519 58 H HA 0.086 4.643 4.556 0.000 0.000 0.316 58 H C 0.854 176.104 175.328 -0.130 0.000 1.065 58 H CA -0.202 55.841 56.048 -0.007 0.000 1.264 58 H CB 2.136 31.821 29.762 -0.127 0.000 1.413 58 H HN 0.215 nan 8.280 nan 0.000 0.465 59 E N 3.297 123.362 120.200 -0.225 0.000 2.085 59 E HA -0.144 4.207 4.350 0.002 0.000 0.194 59 E C 1.971 178.368 176.600 -0.339 0.000 0.994 59 E CA 1.257 57.306 56.400 -0.586 0.000 0.801 59 E CB -0.112 29.019 29.700 -0.949 0.000 0.743 59 E HN 0.903 nan 8.360 nan 0.000 0.453 60 G N 0.621 109.271 108.800 -0.250 0.000 2.448 60 G HA2 -0.299 3.663 3.960 0.002 0.000 0.219 60 G HA3 -0.299 3.663 3.960 0.002 0.000 0.219 60 G C 1.413 176.119 174.900 -0.323 0.000 1.127 60 G CA 0.836 45.791 45.100 -0.241 0.000 0.766 60 G HN 0.412 nan 8.290 nan 0.000 0.552 61 E N -0.166 119.799 120.200 -0.391 0.000 2.112 61 E HA 0.051 4.402 4.350 0.002 0.000 0.190 61 E C 2.438 178.508 176.600 -0.885 0.000 0.979 61 E CA 0.017 55.993 56.400 -0.708 0.000 0.814 61 E CB -0.130 29.085 29.700 -0.808 0.000 0.762 61 E HN 0.426 nan 8.360 nan 0.000 0.460 62 L N 0.383 121.297 121.223 -0.515 0.000 2.017 62 L HA -0.191 4.150 4.340 0.002 0.000 0.208 62 L C 2.508 179.252 176.870 -0.210 0.000 1.073 62 L CA 0.844 55.529 54.840 -0.259 0.000 0.745 62 L CB -0.428 41.573 42.059 -0.096 0.000 0.894 62 L HN 0.104 nan 8.230 nan 0.000 0.432 63 V N -0.155 119.590 119.914 -0.281 0.000 2.287 63 V HA -0.318 3.803 4.120 0.002 0.000 0.248 63 V C 2.170 177.958 176.094 -0.510 0.000 1.053 63 V CA 2.036 64.126 62.300 -0.351 0.000 1.027 63 V CB -0.562 31.054 31.823 -0.344 0.000 0.646 63 V HN 0.446 nan 8.190 nan 0.000 0.447 64 D N -1.012 119.130 120.400 -0.430 0.000 2.123 64 D HA -0.197 4.444 4.640 0.002 0.000 0.196 64 D C 1.938 178.214 176.300 -0.041 0.000 0.992 64 D CA 1.282 55.100 54.000 -0.302 0.000 0.833 64 D CB -0.264 40.390 40.800 -0.242 0.000 0.954 64 D HN 0.537 nan 8.370 nan 0.000 0.455 65 W N 0.884 122.095 121.300 -0.149 0.000 2.402 65 W HA 0.094 4.755 4.660 0.002 0.000 0.286 65 W C 2.339 178.790 176.519 -0.113 0.000 1.221 65 W CA -0.141 57.136 57.345 -0.113 0.000 1.257 65 W CB -1.004 28.391 29.460 -0.110 0.000 1.120 65 W HN 0.027 nan 8.180 nan 0.000 0.551 66 I N -0.935 119.692 120.570 0.094 0.000 2.315 66 I HA -0.295 3.876 4.170 0.002 0.000 0.248 66 I C 2.274 178.484 176.117 0.154 0.000 1.117 66 I CA 1.377 62.718 61.300 0.069 0.000 1.404 66 I CB -0.588 37.435 38.000 0.038 0.000 1.071 66 I HN 0.034 nan 8.210 nan 0.000 0.419 67 H N -0.182 118.917 119.070 0.049 0.000 2.353 67 H HA -0.199 4.358 4.556 0.002 0.000 0.300 67 H C 2.177 177.543 175.328 0.063 0.000 1.090 67 H CA 1.207 57.281 56.048 0.044 0.000 1.327 67 H CB 0.093 29.875 29.762 0.034 0.000 1.383 67 H HN 0.378 nan 8.280 nan 0.000 0.508 68 E N 1.169 121.492 120.200 0.205 0.000 2.077 68 E HA -0.182 4.169 4.350 0.002 0.000 0.193 68 E C 2.417 179.113 176.600 0.160 0.000 0.989 68 E CA 0.832 57.332 56.400 0.165 0.000 0.800 68 E CB -0.044 29.753 29.700 0.162 0.000 0.746 68 E HN 0.448 nan 8.360 nan 0.000 0.452 69 A N 1.428 124.285 122.820 0.062 0.000 1.933 69 A HA -0.196 4.125 4.320 0.002 0.000 0.218 69 A C 2.115 179.790 177.584 0.151 0.000 1.175 69 A CA 1.483 53.543 52.037 0.038 0.000 0.628 69 A CB -0.501 18.426 19.000 -0.121 0.000 0.814 69 A HN 0.239 nan 8.150 nan 0.000 0.444 70 R N -0.366 120.203 120.500 0.115 0.000 2.103 70 R HA -0.129 4.212 4.340 0.002 0.000 0.242 70 R C 1.816 178.170 176.300 0.091 0.000 1.142 70 R CA 1.739 57.893 56.100 0.091 0.000 0.960 70 R CB -0.554 29.787 30.300 0.068 0.000 0.858 70 R HN 0.525 nan 8.270 nan 0.000 0.439 71 L N -0.161 121.125 121.223 0.106 0.000 2.249 71 L HA 0.029 4.370 4.340 0.002 0.000 0.207 71 L C 1.427 178.346 176.870 0.081 0.000 1.090 71 L CA 0.718 55.607 54.840 0.081 0.000 0.802 71 L CB -0.103 42.001 42.059 0.074 0.000 0.947 71 L HN 0.216 nan 8.230 nan 0.000 0.453 72 N N -1.854 116.937 118.700 0.152 0.000 2.171 72 N HA 0.112 4.853 4.740 0.002 0.000 0.212 72 N C -0.408 174.996 175.510 -0.176 0.000 1.184 72 N CA 0.081 53.147 53.050 0.027 0.000 0.888 72 N CB 0.927 39.432 38.487 0.030 0.000 1.038 72 N HN 0.313 nan 8.380 nan 0.000 0.517 73 H N -0.945 118.134 119.070 0.014 0.000 2.821 73 H HA 0.206 4.763 4.556 0.002 0.000 0.373 73 H C 0.903 176.240 175.328 0.015 0.000 1.165 73 H CA -0.973 55.082 56.048 0.012 0.000 1.154 73 H CB 1.457 31.225 29.762 0.009 0.000 1.765 73 H HN 0.058 nan 8.280 nan 0.000 0.549 74 C N 0.063 119.430 119.300 0.112 0.000 2.618 74 C HA 0.698 5.159 4.460 0.002 0.000 0.264 74 C C 0.969 176.000 174.990 0.068 0.000 1.334 74 C CA 0.468 59.527 59.018 0.067 0.000 1.731 74 C CB -1.182 26.582 27.740 0.040 0.000 1.852 74 C HN 0.920 nan 8.230 nan 0.000 0.566 75 G N -0.189 108.665 108.800 0.091 0.000 2.338 75 G HA2 0.509 4.470 3.960 0.002 0.000 0.295 75 G HA3 0.509 4.470 3.960 0.002 0.000 0.295 75 G C -1.844 173.089 174.900 0.054 0.000 1.461 75 G CA -0.723 44.413 45.100 0.060 0.000 0.817 75 G HN 0.273 nan 8.290 nan 0.000 0.556 76 I N 0.360 120.947 120.570 0.028 0.000 2.466 76 I HA 0.473 4.644 4.170 0.002 0.000 0.289 76 I C -0.408 175.710 176.117 0.001 0.000 1.026 76 I CA -1.166 60.137 61.300 0.005 0.000 1.078 76 I CB 2.268 40.265 38.000 -0.004 0.000 1.249 76 I HN 0.217 nan 8.210 nan 0.000 0.429 77 V N 7.221 127.135 119.914 -0.000 0.000 2.370 77 V HA 0.457 4.578 4.120 0.002 0.000 0.283 77 V C -0.253 175.813 176.094 -0.046 0.000 1.023 77 V CA -0.517 61.774 62.300 -0.015 0.000 0.857 77 V CB 1.902 33.744 31.823 0.030 0.000 0.985 77 V HN 0.536 nan 8.190 nan 0.000 0.443 78 I N 4.794 125.312 120.570 -0.086 0.000 2.447 78 I HA 0.521 4.692 4.170 0.002 0.000 0.287 78 I C -0.664 175.347 176.117 -0.177 0.000 1.023 78 I CA -0.441 60.805 61.300 -0.090 0.000 1.083 78 I CB 1.650 39.619 38.000 -0.052 0.000 1.245 78 I HN 0.603 nan 8.210 nan 0.000 0.434 79 N N 9.360 127.964 118.700 -0.160 0.000 2.609 79 N HA 0.428 5.169 4.740 0.002 0.000 0.234 79 N C -2.258 173.193 175.510 -0.097 0.000 1.001 79 N CA -2.498 50.417 53.050 -0.224 0.000 0.926 79 N CB 1.502 39.899 38.487 -0.149 0.000 1.130 79 N HN 0.327 nan 8.380 nan 0.000 0.510 80 P HA 0.100 nan 4.420 nan 0.000 0.233 80 P C 0.480 177.787 177.300 0.012 0.000 1.167 80 P CA 0.625 63.729 63.100 0.008 0.000 0.770 80 P CB 0.190 31.907 31.700 0.028 0.000 0.837 81 A N 0.602 123.430 122.820 0.013 0.000 5.584 81 A HA -0.295 4.026 4.320 0.002 0.000 0.303 81 A C 2.010 179.592 177.584 -0.003 0.000 1.923 81 A CA 1.741 53.804 52.037 0.044 0.000 0.717 81 A CB -2.155 16.837 19.000 -0.014 0.000 1.281 81 A HN 0.291 nan 8.150 nan 0.000 0.379 82 A N -2.926 119.860 122.820 -0.057 0.000 2.024 82 A HA 0.079 4.400 4.320 0.002 0.000 0.220 82 A C 1.736 179.317 177.584 -0.004 0.000 1.164 82 A CA 2.562 54.610 52.037 0.018 0.000 0.643 82 A CB -0.751 18.191 19.000 -0.095 0.000 0.806 82 A HN 1.195 nan 8.150 nan 0.000 0.451 83 Y N 0.756 121.069 120.300 0.022 0.000 2.497 83 Y HA -0.089 4.462 4.550 0.001 0.000 0.292 83 Y C 2.749 178.633 175.900 -0.025 0.000 1.137 83 Y CA 0.365 58.471 58.100 0.010 0.000 1.285 83 Y CB -0.968 37.489 38.460 -0.005 0.000 0.991 83 Y HN 0.278 nan 8.280 nan 0.000 0.556 84 S N -0.612 115.066 115.700 -0.038 0.000 2.372 84 S HA -0.227 4.244 4.470 0.002 0.000 0.227 84 S C 1.508 176.016 174.600 -0.153 0.000 1.044 84 S CA 1.815 59.910 58.200 -0.175 0.000 1.050 84 S CB -0.409 62.541 63.200 -0.416 0.000 0.901 84 S HN 0.616 nan 8.310 nan 0.000 0.447 85 H N 0.241 119.447 119.070 0.226 0.000 2.551 85 H HA 0.157 4.714 4.556 0.001 0.000 0.266 85 H C 2.116 177.683 175.328 0.397 0.000 0.964 85 H CA 1.548 57.745 56.048 0.249 0.000 1.180 85 H CB -0.243 29.671 29.762 0.253 0.000 1.408 85 H HN 0.640 nan 8.280 nan 0.000 0.563 86 T N -3.612 111.214 114.554 0.453 0.000 2.969 86 T HA 0.117 4.468 4.350 0.002 0.000 0.258 86 T C 0.890 175.704 174.700 0.190 0.000 0.962 86 T CA -0.222 62.103 62.100 0.374 0.000 0.903 86 T CB 0.093 69.133 68.868 0.288 0.000 1.177 86 T HN 0.033 nan 8.240 nan 0.000 0.511 87 S N 1.438 117.229 115.700 0.152 0.000 2.434 87 S HA 0.468 4.939 4.470 0.002 0.000 0.318 87 S C 1.145 175.601 174.600 -0.241 0.000 1.062 87 S CA -0.609 57.546 58.200 -0.074 0.000 1.116 87 S CB 0.518 63.679 63.200 -0.065 0.000 0.977 87 S HN 0.238 nan 8.310 nan 0.000 0.480 88 V N 5.362 125.007 119.914 -0.447 0.000 2.515 88 V HA -0.115 4.006 4.120 0.002 0.000 0.250 88 V C 2.667 178.637 176.094 -0.207 0.000 1.058 88 V CA 2.096 64.125 62.300 -0.451 0.000 1.064 88 V CB -1.059 30.497 31.823 -0.443 0.000 0.675 88 V HN 0.899 nan 8.190 nan 0.000 0.461 89 A N -0.138 122.577 122.820 -0.174 0.000 1.933 89 A HA -0.154 4.167 4.320 0.002 0.000 0.218 89 A C 2.176 179.701 177.584 -0.098 0.000 1.175 89 A CA 1.768 53.730 52.037 -0.125 0.000 0.628 89 A CB -0.452 18.462 19.000 -0.143 0.000 0.814 89 A HN 0.513 nan 8.150 nan 0.000 0.444 90 I N -0.913 119.595 120.570 -0.103 0.000 2.406 90 I HA -0.155 4.016 4.170 0.002 0.000 0.249 90 I C 2.364 178.472 176.117 -0.014 0.000 1.122 90 I CA 0.795 62.059 61.300 -0.060 0.000 1.431 90 I CB -0.168 37.803 38.000 -0.049 0.000 1.087 90 I HN 0.428 nan 8.210 nan 0.000 0.424 91 L N 1.007 122.224 121.223 -0.009 0.000 1.990 91 L HA -0.274 4.067 4.340 0.002 0.000 0.213 91 L C 1.898 178.781 176.870 0.021 0.000 1.072 91 L CA 2.133 56.990 54.840 0.028 0.000 0.755 91 L CB -0.900 41.191 42.059 0.054 0.000 0.889 91 L HN 0.163 nan 8.230 nan 0.000 0.432 92 D N 0.027 120.428 120.400 0.001 0.000 2.123 92 D HA -0.166 4.475 4.640 0.002 0.000 0.196 92 D C 2.209 178.535 176.300 0.043 0.000 0.992 92 D CA 1.694 55.702 54.000 0.013 0.000 0.833 92 D CB -0.343 40.454 40.800 -0.005 0.000 0.954 92 D HN 0.552 nan 8.370 nan 0.000 0.455 93 A N 0.402 123.258 122.820 0.059 0.000 1.902 93 A HA -0.114 4.207 4.320 0.002 0.000 0.217 93 A C 2.357 180.002 177.584 0.101 0.000 1.181 93 A CA 0.923 53.041 52.037 0.134 0.000 0.623 93 A CB -0.754 18.296 19.000 0.085 0.000 0.818 93 A HN 0.229 nan 8.150 nan 0.000 0.443 94 L N -0.278 120.981 121.223 0.060 0.000 2.141 94 L HA -0.161 4.180 4.340 0.002 0.000 0.209 94 L C 1.937 178.833 176.870 0.045 0.000 1.094 94 L CA 0.952 55.822 54.840 0.050 0.000 0.763 94 L CB -0.576 41.505 42.059 0.038 0.000 0.908 94 L HN 0.331 nan 8.230 nan 0.000 0.437 95 N N -0.409 118.315 118.700 0.041 0.000 2.459 95 N HA -0.116 4.625 4.740 0.002 0.000 0.181 95 N C 1.871 177.395 175.510 0.024 0.000 1.046 95 N CA 1.587 54.657 53.050 0.032 0.000 0.904 95 N CB -0.260 38.245 38.487 0.030 0.000 0.964 95 N HN 0.436 nan 8.380 nan 0.000 0.444 96 T N -3.524 111.045 114.554 0.025 0.000 3.072 96 T HA 0.001 4.352 4.350 0.002 0.000 0.266 96 T C 1.044 175.744 174.700 0.000 0.000 1.127 96 T CA 0.104 62.203 62.100 -0.001 0.000 1.107 96 T CB -0.399 68.445 68.868 -0.040 0.000 0.910 96 T HN 0.107 nan 8.240 nan 0.000 0.513 97 C N 2.033 121.344 119.300 0.018 0.000 2.653 97 C HA 0.393 4.854 4.460 0.002 0.000 0.291 97 C C 1.290 176.293 174.990 0.021 0.000 1.064 97 C CA -1.046 57.983 59.018 0.019 0.000 1.469 97 C CB -0.096 27.661 27.740 0.029 0.000 1.861 97 C HN 0.377 nan 8.230 nan 0.000 0.434 98 D N 2.300 122.710 120.400 0.016 0.000 2.116 98 D HA -0.098 4.543 4.640 0.002 0.000 0.193 98 D C 2.030 178.340 176.300 0.017 0.000 0.998 98 D CA 2.084 56.094 54.000 0.016 0.000 0.836 98 D CB 0.136 40.943 40.800 0.013 0.000 0.951 98 D HN 0.831 nan 8.370 nan 0.000 0.449 99 G N -0.031 108.779 108.800 0.017 0.000 2.623 99 G HA2 -0.042 3.919 3.960 0.002 0.000 0.214 99 G HA3 -0.042 3.919 3.960 0.002 0.000 0.214 99 G C 0.697 175.609 174.900 0.020 0.000 1.138 99 G CA -0.296 44.814 45.100 0.016 0.000 0.794 99 G HN 0.175 nan 8.290 nan 0.000 0.535 100 L N 2.528 123.766 121.223 0.025 0.000 2.477 100 L HA 0.338 4.679 4.340 0.002 0.000 0.272 100 L C -2.019 174.866 176.870 0.025 0.000 1.157 100 L CA -1.946 52.912 54.840 0.030 0.000 0.889 100 L CB 0.581 42.663 42.059 0.038 0.000 1.158 100 L HN -0.134 nan 8.230 nan 0.000 0.473 101 P HA 0.096 nan 4.420 nan 0.000 0.264 101 P C -1.227 176.084 177.300 0.019 0.000 1.193 101 P CA 0.066 63.177 63.100 0.018 0.000 0.763 101 P CB 0.728 32.437 31.700 0.015 0.000 0.810 102 V N 4.683 124.606 119.914 0.014 0.000 2.577 102 V HA 0.355 4.476 4.120 0.002 0.000 0.303 102 V C -0.217 175.879 176.094 0.002 0.000 1.042 102 V CA -0.627 61.679 62.300 0.009 0.000 0.872 102 V CB 2.536 34.367 31.823 0.013 0.000 0.998 102 V HN 0.200 nan 8.190 nan 0.000 0.423 103 V N 3.806 123.715 119.914 -0.008 0.000 2.531 103 V HA 0.462 4.584 4.120 0.002 0.000 0.301 103 V C -0.185 175.877 176.094 -0.052 0.000 1.034 103 V CA -0.643 61.647 62.300 -0.017 0.000 0.865 103 V CB 1.897 33.717 31.823 -0.005 0.000 0.995 103 V HN 0.946 nan 8.190 nan 0.000 0.424 104 E N 3.591 123.757 120.200 -0.058 0.000 2.197 104 E HA 0.632 4.983 4.350 0.002 0.000 0.281 104 E C -1.561 174.928 176.600 -0.185 0.000 0.995 104 E CA -0.376 55.951 56.400 -0.122 0.000 0.808 104 E CB 1.831 31.494 29.700 -0.061 0.000 1.093 104 E HN 0.487 nan 8.360 nan 0.000 0.394 105 V N 5.207 124.906 119.914 -0.359 0.000 2.604 105 V HA 0.330 4.451 4.120 0.002 0.000 0.305 105 V C -0.731 175.003 176.094 -0.600 0.000 1.043 105 V CA -0.798 61.256 62.300 -0.410 0.000 0.888 105 V CB 1.830 33.312 31.823 -0.569 0.000 0.995 105 V HN 0.703 nan 8.190 nan 0.000 0.429 106 H N 4.584 123.592 119.070 -0.103 0.000 2.609 106 H HA 0.477 5.034 4.556 0.002 0.000 0.344 106 H C 0.637 175.952 175.328 -0.023 0.000 1.040 106 H CA -0.470 55.553 56.048 -0.041 0.000 1.216 106 H CB 2.478 32.225 29.762 -0.025 0.000 1.529 106 H HN 0.503 nan 8.280 nan 0.000 0.519 107 I N 1.276 121.925 120.570 0.132 0.000 2.202 107 I HA -0.185 3.986 4.170 0.002 0.000 0.242 107 I C 1.383 177.484 176.117 -0.027 0.000 1.091 107 I CA 0.884 62.246 61.300 0.104 0.000 1.368 107 I CB 0.040 38.191 38.000 0.252 0.000 1.058 107 I HN 0.404 nan 8.210 nan 0.000 0.410 108 S N 1.084 116.706 115.700 -0.131 0.000 2.632 108 S HA 0.114 4.585 4.470 0.002 0.000 0.267 108 S C 0.176 174.720 174.600 -0.094 0.000 1.276 108 S CA -0.723 57.338 58.200 -0.231 0.000 0.998 108 S CB 0.956 63.922 63.200 -0.390 0.000 0.953 108 S HN 0.243 nan 8.310 nan 0.000 0.547 109 N N 1.194 119.834 118.700 -0.101 0.000 2.482 109 N HA 0.124 4.865 4.740 0.002 0.000 0.242 109 N C 1.069 176.487 175.510 -0.154 0.000 1.100 109 N CA -0.839 52.172 53.050 -0.066 0.000 0.946 109 N CB -0.362 38.113 38.487 -0.019 0.000 1.227 109 N HN 0.773 nan 8.380 nan 0.000 0.508 110 I N 0.454 120.858 120.570 -0.277 0.000 2.423 110 I HA -0.192 3.979 4.170 0.002 0.000 0.254 110 I C 0.949 176.790 176.117 -0.460 0.000 1.151 110 I CA 1.138 62.212 61.300 -0.377 0.000 1.421 110 I CB -0.358 37.358 38.000 -0.473 0.000 1.079 110 I HN 0.367 nan 8.210 nan 0.000 0.431 111 H N 1.472 120.410 119.070 -0.221 0.000 2.567 111 H HA 0.016 4.573 4.556 0.002 0.000 0.276 111 H C 1.281 176.408 175.328 -0.335 0.000 1.016 111 H CA 0.892 56.679 56.048 -0.435 0.000 1.186 111 H CB -0.159 29.408 29.762 -0.325 0.000 1.351 111 H HN 0.679 nan 8.280 nan 0.000 0.605 112 Q N 0.093 119.835 119.800 -0.098 0.000 2.282 112 Q HA 0.147 4.488 4.340 0.002 0.000 0.206 112 Q C 0.804 176.800 176.000 -0.006 0.000 0.878 112 Q CA -0.088 55.690 55.803 -0.040 0.000 0.944 112 Q CB 1.061 29.774 28.738 -0.041 0.000 1.100 112 Q HN 0.352 nan 8.270 nan 0.000 0.509 113 R N 0.350 120.850 120.500 0.000 0.000 2.745 113 R HA 0.281 4.622 4.340 0.002 0.000 0.214 113 R C -0.221 176.030 176.300 -0.081 0.000 1.456 113 R CA -0.779 55.286 56.100 -0.059 0.000 0.974 113 R CB 0.387 30.602 30.300 -0.141 0.000 2.210 113 R HN -0.042 nan 8.270 nan 0.000 0.520 114 E N 1.296 121.299 120.200 -0.329 0.000 2.422 114 E HA -0.003 4.348 4.350 0.002 0.000 0.260 114 E C -1.834 174.297 176.600 -0.782 0.000 1.108 114 E CA -0.921 55.193 56.400 -0.477 0.000 0.943 114 E CB 0.243 29.561 29.700 -0.636 0.000 0.961 114 E HN 0.246 nan 8.360 nan 0.000 0.443 115 P HA -0.158 nan 4.420 nan 0.000 0.218 115 P C 0.754 177.666 177.300 -0.646 0.000 1.148 115 P CA 1.036 63.566 63.100 -0.951 0.000 0.822 115 P CB -0.017 31.448 31.700 -0.390 0.000 0.784 116 F N -0.760 118.980 119.950 -0.349 0.000 2.451 116 F HA 0.047 4.575 4.527 0.002 0.000 0.299 116 F C 1.686 177.258 175.800 -0.380 0.000 1.101 116 F CA 0.660 58.509 58.000 -0.251 0.000 1.436 116 F CB -1.150 37.752 39.000 -0.163 0.000 1.074 116 F HN -0.242 nan 8.300 nan 0.000 0.553 117 R N -0.293 119.613 120.500 -0.990 0.000 2.297 117 R HA 0.068 4.409 4.340 0.002 0.000 0.197 117 R C 1.556 177.636 176.300 -0.367 0.000 0.943 117 R CA 0.595 56.082 56.100 -1.021 0.000 1.038 117 R CB -0.647 29.172 30.300 -0.802 0.000 0.957 117 R HN 0.546 nan 8.270 nan 0.000 0.484 118 H N -1.032 117.854 119.070 -0.307 0.000 2.457 118 H HA -0.051 4.506 4.556 0.002 0.000 0.294 118 H C 0.662 175.991 175.328 0.001 0.000 1.064 118 H CA 0.367 56.326 56.048 -0.149 0.000 1.330 118 H CB 0.182 29.926 29.762 -0.030 0.000 1.395 118 H HN 0.153 nan 8.280 nan 0.000 0.541 119 H N 0.668 119.787 119.070 0.081 0.000 2.473 119 H HA 0.256 4.813 4.556 0.002 0.000 0.327 119 H C -0.840 174.569 175.328 0.135 0.000 1.105 119 H CA -0.294 55.788 56.048 0.056 0.000 1.280 119 H CB 1.589 31.325 29.762 -0.043 0.000 1.450 119 H HN 0.052 nan 8.280 nan 0.000 0.492 120 S N 4.338 119.696 115.700 -0.571 0.000 2.519 120 S HA 0.170 4.641 4.470 0.002 0.000 0.309 120 S C 0.146 174.307 174.600 -0.733 0.000 1.100 120 S CA -0.664 57.249 58.200 -0.480 0.000 1.059 120 S CB 0.533 63.645 63.200 -0.147 0.000 1.008 120 S HN 0.596 nan 8.310 nan 0.000 0.478 121 Y N 3.371 123.438 120.300 -0.388 0.000 2.224 121 Y HA -0.107 4.444 4.550 0.002 0.000 0.289 121 Y C 2.438 178.300 175.900 -0.063 0.000 1.146 121 Y CA 1.428 59.447 58.100 -0.134 0.000 1.182 121 Y CB -0.512 37.961 38.460 0.020 0.000 0.983 121 Y HN 0.583 nan 8.280 nan 0.000 0.524 122 V N -1.015 118.954 119.914 0.092 0.000 2.407 122 V HA -0.295 3.826 4.120 0.002 0.000 0.248 122 V C 2.167 178.287 176.094 0.044 0.000 1.055 122 V CA 2.089 64.428 62.300 0.065 0.000 1.049 122 V CB -0.830 31.020 31.823 0.046 0.000 0.662 122 V HN 0.367 nan 8.190 nan 0.000 0.455 123 S N 0.426 116.137 115.700 0.018 0.000 2.419 123 S HA -0.275 4.196 4.470 0.002 0.000 0.235 123 S C 1.899 176.520 174.600 0.036 0.000 1.019 123 S CA 1.712 59.928 58.200 0.027 0.000 0.982 123 S CB -0.375 62.836 63.200 0.018 0.000 0.789 123 S HN 0.906 nan 8.310 nan 0.000 0.490 124 Q N 0.573 120.403 119.800 0.049 0.000 2.435 124 Q HA 0.071 4.412 4.340 0.002 0.000 0.207 124 Q C 1.870 177.904 176.000 0.058 0.000 0.956 124 Q CA 0.878 56.720 55.803 0.064 0.000 0.917 124 Q CB -0.066 28.729 28.738 0.095 0.000 0.997 124 Q HN 0.294 nan 8.270 nan 0.000 0.497 125 R N 1.129 121.661 120.500 0.053 0.000 2.225 125 R HA 0.323 4.664 4.340 0.002 0.000 0.194 125 R C 0.171 176.491 176.300 0.033 0.000 0.949 125 R CA 0.801 56.928 56.100 0.044 0.000 1.088 125 R CB -0.304 30.023 30.300 0.046 0.000 1.106 125 R HN 0.197 nan 8.270 nan 0.000 0.566 126 A N 1.573 124.411 122.820 0.030 0.000 2.531 126 A HA 0.040 4.361 4.320 0.002 0.000 0.236 126 A C 0.253 177.848 177.584 0.019 0.000 1.062 126 A CA 0.350 52.400 52.037 0.021 0.000 0.760 126 A CB 0.082 19.092 19.000 0.017 0.000 0.995 126 A HN 0.490 nan 8.150 nan 0.000 0.501 127 D N 1.616 122.024 120.400 0.014 0.000 2.084 127 D HA -0.011 4.630 4.640 0.002 0.000 0.194 127 D C 1.047 177.354 176.300 0.011 0.000 0.990 127 D CA 2.094 56.102 54.000 0.012 0.000 0.826 127 D CB -0.012 40.794 40.800 0.009 0.000 0.971 127 D HN 0.696 nan 8.370 nan 0.000 0.453 128 G N -0.695 108.111 108.800 0.010 0.000 2.574 128 G HA2 0.521 4.482 3.960 0.002 0.000 0.299 128 G HA3 0.521 4.482 3.960 0.002 0.000 0.299 128 G C -1.385 173.526 174.900 0.018 0.000 1.298 128 G CA -0.376 44.731 45.100 0.012 0.000 0.952 128 G HN -0.021 nan 8.290 nan 0.000 0.477 129 V N 0.706 120.639 119.914 0.032 0.000 2.569 129 V HA 0.465 4.586 4.120 0.002 0.000 0.301 129 V C -0.519 175.618 176.094 0.072 0.000 1.044 129 V CA -0.696 61.637 62.300 0.055 0.000 0.874 129 V CB 1.610 33.485 31.823 0.087 0.000 1.002 129 V HN 0.591 nan 8.190 nan 0.000 0.424 130 V N 3.929 123.885 119.914 0.070 0.000 2.417 130 V HA 0.904 5.026 4.120 0.002 0.000 0.291 130 V C 0.283 176.451 176.094 0.123 0.000 1.024 130 V CA -0.217 62.144 62.300 0.101 0.000 0.861 130 V CB 1.610 33.504 31.823 0.119 0.000 0.985 130 V HN 1.042 nan 8.190 nan 0.000 0.436 131 A N 3.200 126.107 122.820 0.144 0.000 2.449 131 A HA 0.786 5.107 4.320 0.002 0.000 0.302 131 A C 0.759 178.408 177.584 0.108 0.000 1.048 131 A CA -0.064 52.064 52.037 0.152 0.000 0.708 131 A CB 1.598 20.697 19.000 0.165 0.000 1.274 131 A HN 1.995 nan 8.150 nan 0.000 0.410 132 G N -0.314 108.528 108.800 0.070 0.000 2.179 132 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 132 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 132 G C 0.622 175.553 174.900 0.051 0.000 1.010 132 G CA 0.550 45.670 45.100 0.034 0.000 0.736 132 G HN 1.246 nan 8.290 nan 0.000 0.513 133 C N 0.768 120.111 119.300 0.072 0.000 2.688 133 C HA 0.617 5.078 4.460 0.002 0.000 0.297 133 C C 2.018 177.015 174.990 0.012 0.000 1.308 133 C CA 0.334 59.401 59.018 0.082 0.000 1.726 133 C CB -1.396 26.455 27.740 0.186 0.000 1.982 133 C HN 1.909 nan 8.230 nan 0.000 0.604 134 G N 1.365 110.177 108.800 0.019 0.000 2.601 134 G HA2 -0.264 3.697 3.960 0.002 0.000 0.252 134 G HA3 -0.264 3.697 3.960 0.002 0.000 0.252 134 G C 0.788 175.732 174.900 0.073 0.000 1.294 134 G CA 0.521 45.639 45.100 0.030 0.000 0.912 134 G HN 0.989 nan 8.290 nan 0.000 0.574 135 V N -1.867 118.102 119.914 0.092 0.000 2.970 135 V HA 0.009 4.130 4.120 0.002 0.000 0.260 135 V C 2.452 178.596 176.094 0.083 0.000 1.100 135 V CA 2.828 65.229 62.300 0.167 0.000 1.122 135 V CB -0.479 31.392 31.823 0.080 0.000 0.721 135 V HN 0.851 nan 8.190 nan 0.000 0.483 136 Q N 1.318 121.066 119.800 -0.085 0.000 2.181 136 Q HA -0.107 4.234 4.340 0.002 0.000 0.205 136 Q C 2.191 177.845 176.000 -0.577 0.000 0.980 136 Q CA 1.917 57.520 55.803 -0.335 0.000 0.862 136 Q CB -0.641 27.840 28.738 -0.428 0.000 0.905 136 Q HN 0.735 nan 8.270 nan 0.000 0.429 137 G N -0.438 108.176 108.800 -0.310 0.000 2.475 137 G HA2 -0.283 3.678 3.960 0.002 0.000 0.220 137 G HA3 -0.283 3.678 3.960 0.002 0.000 0.220 137 G C 0.806 175.648 174.900 -0.097 0.000 1.125 137 G CA 0.944 45.931 45.100 -0.188 0.000 0.755 137 G HN 0.431 nan 8.290 nan 0.000 0.565 138 Y N 0.187 120.440 120.300 -0.079 0.000 2.293 138 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 138 Y C 2.980 178.880 175.900 0.000 0.000 1.137 138 Y CA 0.794 58.892 58.100 -0.005 0.000 1.202 138 Y CB -0.184 38.298 38.460 0.036 0.000 0.990 138 Y HN 0.068 nan 8.280 nan 0.000 0.537 139 V N -0.894 119.071 119.914 0.085 0.000 2.358 139 V HA -0.274 3.847 4.120 0.002 0.000 0.246 139 V C 1.959 178.152 176.094 0.164 0.000 1.047 139 V CA 1.468 63.808 62.300 0.067 0.000 1.035 139 V CB -0.721 31.081 31.823 -0.036 0.000 0.658 139 V HN 0.250 nan 8.190 nan 0.000 0.452 140 F N 1.574 121.566 119.950 0.070 0.000 2.134 140 F HA -0.019 4.510 4.527 0.002 0.000 0.299 140 F C 2.455 178.265 175.800 0.017 0.000 1.097 140 F CA 1.038 59.060 58.000 0.035 0.000 1.264 140 F CB -1.741 37.272 39.000 0.023 0.000 1.001 140 F HN 0.202 nan 8.300 nan 0.000 0.479 141 G N 0.194 109.104 108.800 0.183 0.000 2.446 141 G HA2 -0.211 3.750 3.960 0.002 0.000 0.217 141 G HA3 -0.211 3.750 3.960 0.002 0.000 0.217 141 G C 1.942 176.889 174.900 0.078 0.000 1.168 141 G CA 1.345 46.497 45.100 0.088 0.000 0.771 141 G HN 0.257 nan 8.290 nan 0.000 0.551 142 V N 0.871 120.847 119.914 0.104 0.000 2.332 142 V HA -0.232 3.889 4.120 0.002 0.000 0.248 142 V C 2.708 178.811 176.094 0.014 0.000 1.055 142 V CA 2.431 64.777 62.300 0.077 0.000 1.038 142 V CB -0.585 31.306 31.823 0.112 0.000 0.651 142 V HN 0.501 nan 8.190 nan 0.000 0.450 143 E N -0.367 119.859 120.200 0.043 0.000 2.110 143 E HA -0.259 4.092 4.350 0.002 0.000 0.193 143 E C 2.378 178.939 176.600 -0.065 0.000 0.988 143 E CA 1.240 57.619 56.400 -0.034 0.000 0.804 143 E CB -0.156 29.598 29.700 0.090 0.000 0.745 143 E HN 0.364 nan 8.360 nan 0.000 0.458 144 R N 0.950 121.448 120.500 -0.003 0.000 2.090 144 R HA -0.061 4.280 4.340 0.002 0.000 0.228 144 R C 1.980 178.263 176.300 -0.028 0.000 1.110 144 R CA 0.975 57.065 56.100 -0.015 0.000 0.973 144 R CB -0.283 30.022 30.300 0.008 0.000 0.869 144 R HN 0.091 nan 8.270 nan 0.000 0.440 145 I N 0.934 121.492 120.570 -0.019 0.000 2.179 145 I HA -0.192 3.979 4.170 0.002 0.000 0.242 145 I C 2.236 178.324 176.117 -0.049 0.000 1.088 145 I CA 1.616 62.905 61.300 -0.018 0.000 1.357 145 I CB -1.536 36.468 38.000 0.006 0.000 1.051 145 I HN 0.292 nan 8.210 nan 0.000 0.409 146 A N 1.106 123.858 122.820 -0.114 0.000 1.892 146 A HA -0.207 4.114 4.320 0.002 0.000 0.218 146 A C 2.604 180.111 177.584 -0.128 0.000 1.188 146 A CA 2.450 54.376 52.037 -0.186 0.000 0.631 146 A CB -0.901 17.774 19.000 -0.541 0.000 0.822 146 A HN 0.443 nan 8.150 nan 0.000 0.447 147 A N -0.521 122.228 122.820 -0.118 0.000 1.883 147 A HA -0.066 4.255 4.320 0.002 0.000 0.217 147 A C 2.219 179.786 177.584 -0.030 0.000 1.186 147 A CA 1.624 53.627 52.037 -0.058 0.000 0.624 147 A CB -0.587 18.385 19.000 -0.046 0.000 0.822 147 A HN 0.485 nan 8.150 nan 0.000 0.444 148 L N -1.166 120.042 121.223 -0.025 0.000 2.072 148 L HA -0.100 4.241 4.340 0.002 0.000 0.205 148 L C 2.987 179.855 176.870 -0.004 0.000 1.079 148 L CA 0.965 55.799 54.840 -0.011 0.000 0.752 148 L CB -0.426 41.629 42.059 -0.006 0.000 0.906 148 L HN 0.428 nan 8.230 nan 0.000 0.436 149 A N 0.056 122.873 122.820 -0.006 0.000 2.066 149 A HA 0.118 4.439 4.320 0.002 0.000 0.218 149 A C 1.492 179.080 177.584 0.005 0.000 1.157 149 A CA 0.809 52.848 52.037 0.004 0.000 0.670 149 A CB -0.889 18.115 19.000 0.007 0.000 0.804 149 A HN 0.363 nan 8.150 nan 0.000 0.453 150 G N 0.000 108.800 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 150 G CA 0.000 45.106 45.100 0.010 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925