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_E 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 0.016 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.821 121.331 120.500 0.017 0.000 2.536 2 R HA 0.809 5.149 4.340 -0.001 0.000 0.279 2 R C 0.548 176.856 176.300 0.013 0.000 1.001 2 R CA -0.540 55.567 56.100 0.011 0.000 1.027 2 R CB 1.484 31.789 30.300 0.009 0.000 1.096 2 R HN 0.539 nan 8.270 nan 0.000 0.502 3 S N 0.917 116.622 115.700 0.010 0.000 2.722 3 S HA 0.216 4.686 4.470 -0.001 0.000 0.292 3 S C 0.920 175.529 174.600 0.015 0.000 1.135 3 S CA -0.775 57.433 58.200 0.012 0.000 1.003 3 S CB 1.004 64.211 63.200 0.012 0.000 1.067 3 S HN 0.478 nan 8.310 nan 0.000 0.546 4 L N 0.847 122.082 121.223 0.020 0.000 2.263 4 L HA -0.035 4.305 4.340 -0.001 0.000 0.216 4 L C 2.581 179.465 176.870 0.024 0.000 1.111 4 L CA 2.068 56.925 54.840 0.028 0.000 0.773 4 L CB -1.022 41.062 42.059 0.042 0.000 0.906 4 L HN 0.971 nan 8.230 nan 0.000 0.439 5 A N -1.589 121.242 122.820 0.018 0.000 2.081 5 A HA -0.005 4.315 4.320 -0.001 0.000 0.214 5 A C 1.931 179.515 177.584 0.001 0.000 1.158 5 A CA 0.736 52.781 52.037 0.013 0.000 0.724 5 A CB -0.210 18.798 19.000 0.014 0.000 0.826 5 A HN 0.408 nan 8.150 nan 0.000 0.463 6 N N -0.166 118.532 118.700 -0.004 0.000 2.392 6 N HA 0.322 5.062 4.740 -0.001 0.000 0.177 6 N C 0.051 175.541 175.510 -0.034 0.000 1.066 6 N CA 1.045 54.086 53.050 -0.015 0.000 0.895 6 N CB 0.558 39.039 38.487 -0.010 0.000 0.988 6 N HN 0.456 nan 8.380 nan 0.000 0.457 7 A N 0.445 123.243 122.820 -0.036 0.000 2.577 7 A HA 0.538 4.857 4.320 -0.001 0.000 0.297 7 A C -2.865 174.687 177.584 -0.054 0.000 1.060 7 A CA -1.008 50.983 52.037 -0.077 0.000 0.697 7 A CB 1.489 20.445 19.000 -0.075 0.000 1.281 7 A HN -0.191 nan 8.150 nan 0.000 0.402 8 P HA 0.461 nan 4.420 nan 0.000 0.274 8 P C -0.543 176.825 177.300 0.113 0.000 1.246 8 P CA -0.132 62.971 63.100 0.005 0.000 0.795 8 P CB 0.503 32.203 31.700 0.000 0.000 1.006 9 I N 1.375 122.023 120.570 0.131 0.000 2.371 9 I HA 0.250 4.420 4.170 -0.001 0.000 0.290 9 I C 1.044 177.261 176.117 0.167 0.000 1.028 9 I CA -0.541 60.844 61.300 0.142 0.000 1.345 9 I CB 0.532 38.594 38.000 0.103 0.000 1.407 9 I HN 0.273 nan 8.210 nan 0.000 0.501 10 M N 7.800 127.468 119.600 0.114 0.000 2.146 10 M HA 0.423 4.903 4.480 -0.001 0.000 0.357 10 M C -1.130 175.149 176.300 -0.035 0.000 1.261 10 M CA -0.011 55.266 55.300 -0.039 0.000 1.106 10 M CB 0.523 32.918 32.600 -0.341 0.000 1.612 10 M HN 0.379 nan 8.290 nan 0.000 0.470 11 I N 7.539 128.074 120.570 -0.057 0.000 2.382 11 I HA 0.329 4.498 4.170 -0.001 0.000 0.285 11 I C -0.917 175.057 176.117 -0.239 0.000 1.007 11 I CA -0.398 60.852 61.300 -0.084 0.000 1.142 11 I CB 0.768 38.749 38.000 -0.032 0.000 1.289 11 I HN 0.784 nan 8.210 nan 0.000 0.453 12 L N 6.606 127.751 121.223 -0.130 0.000 2.317 12 L HA 0.506 4.846 4.340 -0.001 0.000 0.281 12 L C 0.017 176.847 176.870 -0.066 0.000 1.024 12 L CA -0.484 54.305 54.840 -0.085 0.000 0.810 12 L CB 1.473 43.544 42.059 0.020 0.000 1.240 12 L HN 0.520 nan 8.230 nan 0.000 0.427 13 N N 1.690 120.357 118.700 -0.055 0.000 2.314 13 N HA 0.408 5.147 4.740 -0.001 0.000 0.294 13 N C -0.166 175.375 175.510 0.052 0.000 1.029 13 N CA -0.288 52.756 53.050 -0.009 0.000 0.845 13 N CB 2.706 41.154 38.487 -0.065 0.000 1.321 13 N HN 0.751 nan 8.380 nan 0.000 0.481 14 G N 1.348 110.175 108.800 0.045 0.000 2.510 14 G HA2 0.396 4.356 3.960 -0.001 0.000 0.280 14 G HA3 0.396 4.356 3.960 -0.001 0.000 0.280 14 G C -2.507 172.374 174.900 -0.031 0.000 1.386 14 G CA -0.918 44.208 45.100 0.043 0.000 1.047 14 G HN 0.263 nan 8.290 nan 0.000 0.527 15 P HA 0.015 nan 4.420 nan 0.000 0.268 15 P C -0.070 177.145 177.300 -0.141 0.000 1.208 15 P CA 0.114 63.106 63.100 -0.180 0.000 0.777 15 P CB 0.528 31.995 31.700 -0.388 0.000 0.875 16 N N -0.621 118.012 118.700 -0.113 0.000 2.895 16 N HA -0.191 4.549 4.740 -0.001 0.000 0.237 16 N C 1.036 176.476 175.510 -0.116 0.000 0.934 16 N CA 1.017 54.001 53.050 -0.110 0.000 0.984 16 N CB -1.675 36.734 38.487 -0.130 0.000 1.089 16 N HN 0.436 nan 8.380 nan 0.000 0.604 17 L N 1.650 122.823 121.223 -0.084 0.000 2.376 17 L HA -0.052 4.288 4.340 -0.001 0.000 0.219 17 L C 2.121 178.976 176.870 -0.024 0.000 1.133 17 L CA 0.995 55.797 54.840 -0.064 0.000 0.816 17 L CB -0.399 41.658 42.059 -0.004 0.000 0.933 17 L HN 0.330 nan 8.230 nan 0.000 0.449 18 N N 1.185 119.880 118.700 -0.008 0.000 2.348 18 N HA -0.210 4.529 4.740 -0.001 0.000 0.185 18 N C 1.351 176.855 175.510 -0.009 0.000 1.019 18 N CA 1.298 54.355 53.050 0.012 0.000 0.880 18 N CB -0.335 38.166 38.487 0.024 0.000 0.965 18 N HN 0.422 nan 8.380 nan 0.000 0.437 19 L N 0.243 121.441 121.223 -0.041 0.000 2.653 19 L HA 0.277 4.617 4.340 -0.001 0.000 0.231 19 L C 0.353 177.190 176.870 -0.056 0.000 1.153 19 L CA -0.695 54.118 54.840 -0.044 0.000 0.933 19 L CB -0.167 41.860 42.059 -0.055 0.000 1.175 19 L HN 0.028 nan 8.230 nan 0.000 0.473 20 L N 1.497 122.685 121.223 -0.059 0.000 2.578 20 L HA 0.157 4.497 4.340 -0.001 0.000 0.279 20 L C 1.265 178.131 176.870 -0.006 0.000 1.227 20 L CA 1.471 56.285 54.840 -0.044 0.000 0.900 20 L CB 0.326 42.378 42.059 -0.012 0.000 1.144 20 L HN 0.377 nan 8.230 nan 0.000 0.496 21 G N 3.096 111.907 108.800 0.019 0.000 2.141 21 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.242 21 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.242 21 G C 0.609 175.522 174.900 0.021 0.000 0.982 21 G CA 0.552 45.669 45.100 0.029 0.000 0.662 21 G HN 0.661 nan 8.290 nan 0.000 0.527 22 Q N -0.892 118.917 119.800 0.014 0.000 2.140 22 Q HA 0.220 4.560 4.340 -0.001 0.000 0.227 22 Q C 0.796 176.807 176.000 0.018 0.000 0.798 22 Q CA 0.112 55.922 55.803 0.012 0.000 0.987 22 Q CB 1.042 29.780 28.738 0.001 0.000 1.161 22 Q HN 0.675 nan 8.270 nan 0.000 0.480 23 R N -0.614 119.906 120.500 0.032 0.000 2.634 23 R HA 0.175 4.514 4.340 -0.001 0.000 0.263 23 R C -1.339 175.026 176.300 0.108 0.000 1.060 23 R CA -0.488 55.642 56.100 0.049 0.000 0.898 23 R CB 0.476 30.792 30.300 0.026 0.000 1.253 23 R HN 0.059 nan 8.270 nan 0.000 0.461 24 Q N 0.490 120.360 119.800 0.116 0.000 2.439 24 Q HA -0.143 4.197 4.340 -0.001 0.000 0.325 24 Q C -1.702 174.402 176.000 0.174 0.000 1.372 24 Q CA 0.650 56.548 55.803 0.159 0.000 0.909 24 Q CB -1.080 27.817 28.738 0.265 0.000 1.167 24 Q HN 0.565 nan 8.270 nan 0.000 0.418 25 P HA -0.235 nan 4.420 nan 0.000 0.216 25 P C 1.349 178.687 177.300 0.063 0.000 1.153 25 P CA 2.166 65.322 63.100 0.094 0.000 0.848 25 P CB -0.005 31.730 31.700 0.059 0.000 0.787 26 E N -0.006 120.216 120.200 0.037 0.000 2.267 26 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 26 E C 1.947 178.527 176.600 -0.032 0.000 0.998 26 E CA 1.383 57.786 56.400 0.006 0.000 0.830 26 E CB -1.339 28.362 29.700 0.002 0.000 0.751 26 E HN 0.324 nan 8.360 nan 0.000 0.491 27 I N -2.430 118.107 120.570 -0.056 0.000 2.729 27 I HA 0.050 4.219 4.170 -0.001 0.000 0.256 27 I C 1.888 177.807 176.117 -0.332 0.000 1.115 27 I CA 0.566 61.721 61.300 -0.243 0.000 1.446 27 I CB 0.377 38.160 38.000 -0.361 0.000 1.176 27 I HN 0.283 nan 8.210 nan 0.000 0.446 28 Y N 0.838 121.159 120.300 0.035 0.000 2.458 28 Y HA 0.420 4.970 4.550 -0.000 0.000 0.254 28 Y C 1.261 177.186 175.900 0.042 0.000 1.120 28 Y CA 0.344 58.472 58.100 0.047 0.000 1.282 28 Y CB 0.429 38.919 38.460 0.050 0.000 1.109 28 Y HN 0.205 nan 8.280 nan 0.000 0.526 29 G N 0.388 109.275 108.800 0.146 0.000 2.685 29 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.387 29 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.387 29 G C 0.408 175.360 174.900 0.087 0.000 1.324 29 G CA -0.148 45.007 45.100 0.093 0.000 0.878 29 G HN 0.395 nan 8.290 nan 0.000 0.527 30 S N -0.789 114.944 115.700 0.054 0.000 2.578 30 S HA 0.355 4.825 4.470 -0.001 0.000 0.231 30 S C 0.064 174.679 174.600 0.025 0.000 0.994 30 S CA 0.472 58.695 58.200 0.039 0.000 0.956 30 S CB 0.520 63.737 63.200 0.027 0.000 0.870 30 S HN 0.639 nan 8.310 nan 0.000 0.494 31 D N 3.711 124.126 120.400 0.026 0.000 2.341 31 D HA 0.308 4.947 4.640 -0.001 0.000 0.245 31 D C 0.745 177.045 176.300 0.001 0.000 1.106 31 D CA 0.372 54.374 54.000 0.004 0.000 0.905 31 D CB 1.641 42.440 40.800 -0.002 0.000 1.202 31 D HN 0.450 nan 8.370 nan 0.000 0.426 32 T N -1.125 113.417 114.554 -0.020 0.000 2.849 32 T HA 0.162 4.512 4.350 -0.001 0.000 0.276 32 T C 1.261 175.935 174.700 -0.042 0.000 0.971 32 T CA -0.759 61.328 62.100 -0.023 0.000 0.949 32 T CB 0.794 69.645 68.868 -0.027 0.000 1.093 32 T HN 0.096 nan 8.240 nan 0.000 0.545 33 L N 1.050 122.258 121.223 -0.025 0.000 2.083 33 L HA 0.155 4.495 4.340 -0.001 0.000 0.209 33 L C 2.828 179.621 176.870 -0.128 0.000 1.083 33 L CA 2.190 57.023 54.840 -0.011 0.000 0.752 33 L CB -1.513 40.595 42.059 0.082 0.000 0.899 33 L HN 0.940 nan 8.230 nan 0.000 0.433 34 A N -1.013 121.733 122.820 -0.122 0.000 1.972 34 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 34 A C 1.962 179.413 177.584 -0.220 0.000 1.169 34 A CA 1.823 53.745 52.037 -0.190 0.000 0.635 34 A CB -0.662 18.270 19.000 -0.114 0.000 0.810 34 A HN 0.501 nan 8.150 nan 0.000 0.446 35 D N -0.220 120.086 120.400 -0.157 0.000 2.144 35 D HA -0.099 4.541 4.640 -0.001 0.000 0.199 35 D C 2.062 178.247 176.300 -0.191 0.000 0.984 35 D CA 1.461 55.377 54.000 -0.139 0.000 0.834 35 D CB -0.324 40.425 40.800 -0.086 0.000 0.955 35 D HN 0.266 nan 8.370 nan 0.000 0.465 36 V N 1.077 120.845 119.914 -0.243 0.000 2.323 36 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 36 V C 2.496 178.328 176.094 -0.437 0.000 1.041 36 V CA 1.598 63.713 62.300 -0.308 0.000 1.025 36 V CB -0.458 31.140 31.823 -0.375 0.000 0.656 36 V HN 0.188 nan 8.190 nan 0.000 0.451 37 E N 0.606 120.330 120.200 -0.794 0.000 2.070 37 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 37 E C 2.189 178.511 176.600 -0.464 0.000 1.004 37 E CA 1.670 57.409 56.400 -1.102 0.000 0.805 37 E CB -0.265 28.637 29.700 -1.330 0.000 0.744 37 E HN 0.557 nan 8.360 nan 0.000 0.451 38 A N 0.826 123.453 122.820 -0.321 0.000 1.933 38 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 38 A C 2.208 179.715 177.584 -0.129 0.000 1.175 38 A CA 1.060 52.987 52.037 -0.183 0.000 0.628 38 A CB -0.571 18.344 19.000 -0.142 0.000 0.814 38 A HN 0.336 nan 8.150 nan 0.000 0.444 39 L N -0.903 120.241 121.223 -0.133 0.000 2.093 39 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 39 L C 2.628 179.480 176.870 -0.031 0.000 1.085 39 L CA 1.218 56.016 54.840 -0.071 0.000 0.755 39 L CB -0.545 41.477 42.059 -0.062 0.000 0.904 39 L HN 0.496 nan 8.230 nan 0.000 0.435 40 C N -1.381 117.894 119.300 -0.043 0.000 2.440 40 C HA -0.090 4.370 4.460 -0.001 0.000 0.278 40 C C 2.791 177.800 174.990 0.032 0.000 1.295 40 C CA 0.142 59.184 59.018 0.040 0.000 1.738 40 C CB -0.421 27.387 27.740 0.112 0.000 1.987 40 C HN 0.325 nan 8.230 nan 0.000 0.492 41 V N 1.321 121.222 119.914 -0.021 0.000 2.295 41 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 41 V C 2.532 178.631 176.094 0.007 0.000 1.049 41 V CA 2.291 64.585 62.300 -0.010 0.000 1.024 41 V CB -0.610 31.185 31.823 -0.047 0.000 0.648 41 V HN 0.592 nan 8.190 nan 0.000 0.447 42 K N 0.314 120.711 120.400 -0.005 0.000 2.025 42 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 42 K C 2.168 178.782 176.600 0.024 0.000 1.049 42 K CA 1.557 57.844 56.287 0.000 0.000 0.933 42 K CB -0.417 32.077 32.500 -0.012 0.000 0.714 42 K HN 0.388 nan 8.250 nan 0.000 0.438 43 A N 0.880 123.730 122.820 0.051 0.000 1.902 43 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 43 A C 2.329 180.007 177.584 0.157 0.000 1.181 43 A CA 1.930 54.028 52.037 0.101 0.000 0.623 43 A CB -0.880 18.193 19.000 0.122 0.000 0.818 43 A HN 0.501 nan 8.150 nan 0.000 0.443 44 A N -0.329 122.569 122.820 0.129 0.000 1.929 44 A HA 0.256 4.575 4.320 -0.001 0.000 0.216 44 A C 2.470 180.123 177.584 0.116 0.000 1.176 44 A CA 1.765 53.891 52.037 0.149 0.000 0.628 44 A CB -0.906 18.157 19.000 0.105 0.000 0.816 44 A HN 1.019 nan 8.150 nan 0.000 0.444 45 A N 0.024 122.879 122.820 0.057 0.000 1.933 45 A HA 0.170 4.490 4.320 -0.001 0.000 0.218 45 A C 2.400 179.979 177.584 -0.009 0.000 1.175 45 A CA 1.838 53.889 52.037 0.024 0.000 0.628 45 A CB -0.916 18.087 19.000 0.005 0.000 0.814 45 A HN 1.089 nan 8.150 nan 0.000 0.444 46 A N -1.557 121.233 122.820 -0.050 0.000 2.125 46 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 46 A C 1.705 179.094 177.584 -0.326 0.000 1.156 46 A CA 1.390 53.319 52.037 -0.180 0.000 0.671 46 A CB -0.693 18.163 19.000 -0.241 0.000 0.794 46 A HN 0.689 nan 8.150 nan 0.000 0.459 47 H N -1.867 117.218 119.070 0.024 0.000 2.652 47 H HA 0.282 4.838 4.556 -0.001 0.000 0.274 47 H C 1.463 176.802 175.328 0.018 0.000 1.021 47 H CA 0.580 56.641 56.048 0.023 0.000 1.187 47 H CB 0.397 30.176 29.762 0.029 0.000 1.505 47 H HN 0.608 nan 8.280 nan 0.000 0.530 48 G N 0.814 109.661 108.800 0.078 0.000 2.132 48 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.234 48 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.234 48 G C 0.557 175.491 174.900 0.057 0.000 0.989 48 G CA 0.144 45.276 45.100 0.053 0.000 0.676 48 G HN 0.723 nan 8.290 nan 0.000 0.522 49 G N -1.365 107.480 108.800 0.075 0.000 3.013 49 G HA2 0.995 4.955 3.960 -0.001 0.000 0.278 49 G HA3 0.995 4.955 3.960 -0.001 0.000 0.278 49 G C -0.092 174.839 174.900 0.051 0.000 1.353 49 G CA 0.619 45.755 45.100 0.060 0.000 1.043 49 G HN 1.332 nan 8.290 nan 0.000 0.523 50 T N -3.130 111.451 114.554 0.045 0.000 2.864 50 T HA 0.758 5.108 4.350 -0.001 0.000 0.289 50 T C -0.431 174.306 174.700 0.062 0.000 1.082 50 T CA -0.312 61.812 62.100 0.041 0.000 1.009 50 T CB 1.332 70.212 68.868 0.020 0.000 1.234 50 T HN 1.603 nan 8.240 nan 0.000 0.526 51 V N -1.788 118.166 119.914 0.068 0.000 3.040 51 V HA 0.865 4.984 4.120 -0.001 0.000 0.312 51 V C -1.770 174.386 176.094 0.105 0.000 1.115 51 V CA -0.877 61.486 62.300 0.104 0.000 0.998 51 V CB 2.026 33.930 31.823 0.136 0.000 1.042 51 V HN 1.038 nan 8.190 nan 0.000 0.433 52 D N 1.853 122.331 120.400 0.130 0.000 2.469 52 D HA 0.408 5.047 4.640 -0.001 0.000 0.251 52 D C -1.689 174.655 176.300 0.075 0.000 1.173 52 D CA -0.198 53.862 54.000 0.099 0.000 0.882 52 D CB 1.410 42.309 40.800 0.166 0.000 1.129 52 D HN 0.595 nan 8.370 nan 0.000 0.549 53 F N 4.272 124.182 119.950 -0.067 0.000 2.411 53 F HA 0.524 5.051 4.527 -0.001 0.000 0.352 53 F C -0.204 175.529 175.800 -0.111 0.000 1.123 53 F CA -0.453 57.506 58.000 -0.068 0.000 1.044 53 F CB 0.671 39.639 39.000 -0.054 0.000 1.135 53 F HN 0.170 nan 8.300 nan 0.000 0.461 54 R N 4.216 124.492 120.500 -0.374 0.000 2.771 54 R HA 0.454 4.793 4.340 -0.001 0.000 0.274 54 R C -1.546 174.677 176.300 -0.127 0.000 0.987 54 R CA -1.216 54.725 56.100 -0.266 0.000 0.908 54 R CB 2.397 32.337 30.300 -0.600 0.000 1.213 54 R HN 0.486 nan 8.270 nan 0.000 0.468 55 Q N 1.526 121.399 119.800 0.122 0.000 2.331 55 Q HA 0.456 4.796 4.340 -0.001 0.000 0.272 55 Q C -1.721 174.466 176.000 0.312 0.000 1.062 55 Q CA -0.228 55.680 55.803 0.174 0.000 0.806 55 Q CB 2.681 31.484 28.738 0.108 0.000 1.312 55 Q HN 0.653 nan 8.270 nan 0.000 0.431 56 S N 2.639 118.475 115.700 0.228 0.000 2.556 56 S HA 0.504 4.973 4.470 -0.001 0.000 0.271 56 S C -0.416 174.238 174.600 0.090 0.000 1.135 56 S CA -0.469 57.816 58.200 0.142 0.000 0.858 56 S CB 1.025 64.183 63.200 -0.070 0.000 1.114 56 S HN 0.674 nan 8.310 nan 0.000 0.468 57 N N 1.347 120.082 118.700 0.059 0.000 2.280 57 N HA 0.134 4.874 4.740 -0.001 0.000 0.192 57 N C -0.626 174.836 175.510 -0.080 0.000 1.109 57 N CA 0.313 53.328 53.050 -0.058 0.000 0.855 57 N CB 0.043 38.433 38.487 -0.162 0.000 0.974 57 N HN 0.579 nan 8.380 nan 0.000 0.482 58 H N 0.464 119.572 119.070 0.064 0.000 2.476 58 H HA 0.107 4.663 4.556 -0.000 0.000 0.328 58 H C 0.810 176.056 175.328 -0.137 0.000 1.073 58 H CA -0.224 55.812 56.048 -0.020 0.000 1.229 58 H CB 2.305 31.987 29.762 -0.133 0.000 1.432 58 H HN 0.179 nan 8.280 nan 0.000 0.477 59 E N 3.162 123.204 120.200 -0.263 0.000 2.058 59 E HA -0.144 4.206 4.350 -0.001 0.000 0.194 59 E C 1.977 178.371 176.600 -0.344 0.000 0.997 59 E CA 1.327 57.375 56.400 -0.587 0.000 0.801 59 E CB -0.118 29.060 29.700 -0.870 0.000 0.746 59 E HN 0.903 nan 8.360 nan 0.000 0.450 60 G N 0.520 109.170 108.800 -0.251 0.000 2.422 60 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.218 60 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.218 60 G C 1.402 176.117 174.900 -0.307 0.000 1.140 60 G CA 0.818 45.777 45.100 -0.236 0.000 0.775 60 G HN 0.407 nan 8.290 nan 0.000 0.545 61 E N -0.051 119.933 120.200 -0.361 0.000 2.107 61 E HA 0.004 4.354 4.350 -0.001 0.000 0.191 61 E C 2.419 178.534 176.600 -0.809 0.000 0.982 61 E CA 0.247 56.261 56.400 -0.644 0.000 0.809 61 E CB -0.175 29.102 29.700 -0.705 0.000 0.756 61 E HN 0.436 nan 8.360 nan 0.000 0.459 62 L N 0.276 121.201 121.223 -0.496 0.000 2.046 62 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 62 L C 2.486 179.223 176.870 -0.222 0.000 1.077 62 L CA 0.690 55.365 54.840 -0.275 0.000 0.747 62 L CB -0.307 41.685 42.059 -0.112 0.000 0.896 62 L HN 0.118 nan 8.230 nan 0.000 0.432 63 V N -0.271 119.466 119.914 -0.294 0.000 2.295 63 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 63 V C 2.135 177.923 176.094 -0.510 0.000 1.049 63 V CA 1.892 63.975 62.300 -0.362 0.000 1.024 63 V CB -0.503 31.111 31.823 -0.348 0.000 0.648 63 V HN 0.434 nan 8.190 nan 0.000 0.447 64 D N -0.941 119.224 120.400 -0.391 0.000 2.123 64 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 64 D C 1.950 178.266 176.300 0.028 0.000 0.992 64 D CA 1.251 55.116 54.000 -0.225 0.000 0.833 64 D CB -0.246 40.447 40.800 -0.177 0.000 0.954 64 D HN 0.524 nan 8.370 nan 0.000 0.455 65 W N 0.936 122.158 121.300 -0.130 0.000 2.402 65 W HA 0.073 4.732 4.660 -0.001 0.000 0.286 65 W C 2.326 178.778 176.519 -0.112 0.000 1.221 65 W CA -0.167 57.118 57.345 -0.100 0.000 1.257 65 W CB -1.054 28.348 29.460 -0.097 0.000 1.120 65 W HN 0.026 nan 8.180 nan 0.000 0.551 66 I N -0.873 119.745 120.570 0.080 0.000 2.315 66 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 66 I C 2.280 178.476 176.117 0.133 0.000 1.117 66 I CA 1.473 62.800 61.300 0.045 0.000 1.404 66 I CB -0.593 37.407 38.000 -0.001 0.000 1.071 66 I HN 0.036 nan 8.210 nan 0.000 0.419 67 H N -0.408 118.696 119.070 0.056 0.000 2.421 67 H HA -0.191 4.365 4.556 -0.001 0.000 0.298 67 H C 2.156 177.523 175.328 0.066 0.000 1.087 67 H CA 1.121 57.198 56.048 0.048 0.000 1.330 67 H CB 0.153 29.940 29.762 0.040 0.000 1.388 67 H HN 0.397 nan 8.280 nan 0.000 0.526 68 E N 1.013 121.340 120.200 0.212 0.000 2.106 68 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 68 E C 2.386 179.081 176.600 0.158 0.000 0.984 68 E CA 0.694 57.195 56.400 0.169 0.000 0.806 68 E CB -0.002 29.796 29.700 0.163 0.000 0.750 68 E HN 0.440 nan 8.360 nan 0.000 0.458 69 A N 1.299 124.156 122.820 0.061 0.000 1.972 69 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 69 A C 2.096 179.766 177.584 0.143 0.000 1.169 69 A CA 1.215 53.271 52.037 0.031 0.000 0.635 69 A CB -0.444 18.475 19.000 -0.135 0.000 0.810 69 A HN 0.189 nan 8.150 nan 0.000 0.446 70 R N -0.690 119.879 120.500 0.116 0.000 2.159 70 R HA -0.054 4.285 4.340 -0.001 0.000 0.237 70 R C 1.524 177.878 176.300 0.090 0.000 1.131 70 R CA 1.433 57.589 56.100 0.094 0.000 0.982 70 R CB -0.342 30.003 30.300 0.074 0.000 0.868 70 R HN 0.559 nan 8.270 nan 0.000 0.453 71 L N -0.821 120.468 121.223 0.109 0.000 2.470 71 L HA 0.094 4.434 4.340 -0.001 0.000 0.219 71 L C 1.216 178.134 176.870 0.080 0.000 1.071 71 L CA 0.489 55.377 54.840 0.080 0.000 0.850 71 L CB 0.071 42.171 42.059 0.069 0.000 1.040 71 L HN 0.109 nan 8.230 nan 0.000 0.475 72 N N -1.751 117.036 118.700 0.145 0.000 2.159 72 N HA 0.140 4.880 4.740 -0.001 0.000 0.217 72 N C -0.351 175.074 175.510 -0.141 0.000 1.223 72 N CA 0.052 53.120 53.050 0.029 0.000 0.896 72 N CB 1.011 39.501 38.487 0.005 0.000 1.064 72 N HN 0.311 nan 8.380 nan 0.000 0.518 73 H N -0.962 118.117 119.070 0.014 0.000 2.855 73 H HA 0.269 4.825 4.556 -0.001 0.000 0.363 73 H C 0.909 176.245 175.328 0.014 0.000 1.185 73 H CA -0.892 55.163 56.048 0.011 0.000 1.174 73 H CB 1.271 31.038 29.762 0.009 0.000 1.857 73 H HN 0.064 nan 8.280 nan 0.000 0.565 74 C N -1.073 118.306 119.300 0.132 0.000 2.926 74 C HA 0.777 5.237 4.460 -0.001 0.000 0.272 74 C C 0.927 175.959 174.990 0.069 0.000 1.249 74 C CA 0.392 59.454 59.018 0.074 0.000 1.691 74 C CB -0.959 26.807 27.740 0.044 0.000 1.983 74 C HN 0.914 nan 8.230 nan 0.000 0.615 75 G N -0.019 108.832 108.800 0.087 0.000 2.356 75 G HA2 0.541 4.500 3.960 -0.001 0.000 0.294 75 G HA3 0.541 4.500 3.960 -0.001 0.000 0.294 75 G C -1.985 172.943 174.900 0.047 0.000 1.423 75 G CA -0.622 44.512 45.100 0.056 0.000 0.806 75 G HN 0.244 nan 8.290 nan 0.000 0.527 76 I N 0.211 120.795 120.570 0.024 0.000 2.533 76 I HA 0.455 4.624 4.170 -0.001 0.000 0.290 76 I C -0.605 175.513 176.117 0.003 0.000 1.056 76 I CA -1.109 60.194 61.300 0.004 0.000 1.057 76 I CB 2.394 40.390 38.000 -0.007 0.000 1.240 76 I HN 0.240 nan 8.210 nan 0.000 0.423 77 V N 7.092 127.009 119.914 0.004 0.000 2.370 77 V HA 0.489 4.609 4.120 -0.001 0.000 0.283 77 V C -0.301 175.774 176.094 -0.032 0.000 1.023 77 V CA -0.513 61.783 62.300 -0.006 0.000 0.857 77 V CB 2.023 33.872 31.823 0.043 0.000 0.985 77 V HN 0.520 nan 8.190 nan 0.000 0.443 78 I N 4.653 125.179 120.570 -0.073 0.000 2.533 78 I HA 0.542 4.712 4.170 -0.001 0.000 0.290 78 I C -0.898 175.120 176.117 -0.164 0.000 1.056 78 I CA -0.494 60.758 61.300 -0.080 0.000 1.057 78 I CB 1.943 39.916 38.000 -0.045 0.000 1.240 78 I HN 0.603 nan 8.210 nan 0.000 0.423 79 N N 9.079 127.698 118.700 -0.136 0.000 2.707 79 N HA 0.452 5.192 4.740 -0.001 0.000 0.235 79 N C -2.324 173.145 175.510 -0.068 0.000 1.028 79 N CA -2.473 50.462 53.050 -0.190 0.000 0.906 79 N CB 1.446 39.867 38.487 -0.109 0.000 1.131 79 N HN 0.312 nan 8.380 nan 0.000 0.509 80 P HA 0.128 nan 4.420 nan 0.000 0.245 80 P C 0.522 177.838 177.300 0.026 0.000 1.212 80 P CA 0.470 63.590 63.100 0.033 0.000 0.774 80 P CB 0.169 31.901 31.700 0.053 0.000 0.999 81 A N 0.835 123.670 122.820 0.025 0.000 5.483 81 A HA -0.319 4.001 4.320 -0.001 0.000 0.309 81 A C 2.062 179.621 177.584 -0.042 0.000 1.898 81 A CA 1.939 53.994 52.037 0.030 0.000 0.716 81 A CB -2.143 16.839 19.000 -0.030 0.000 1.309 81 A HN 0.284 nan 8.150 nan 0.000 0.380 82 A N -2.451 120.306 122.820 -0.105 0.000 1.940 82 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 82 A C 1.889 179.455 177.584 -0.029 0.000 1.176 82 A CA 2.350 54.364 52.037 -0.038 0.000 0.631 82 A CB -0.862 18.055 19.000 -0.139 0.000 0.814 82 A HN 1.018 nan 8.150 nan 0.000 0.446 83 Y N 0.571 120.880 120.300 0.015 0.000 2.483 83 Y HA -0.175 4.375 4.550 -0.001 0.000 0.291 83 Y C 2.822 178.720 175.900 -0.004 0.000 1.143 83 Y CA 0.421 58.531 58.100 0.015 0.000 1.289 83 Y CB -0.195 38.262 38.460 -0.006 0.000 0.983 83 Y HN 0.310 nan 8.280 nan 0.000 0.556 84 S N -0.636 115.057 115.700 -0.012 0.000 2.380 84 S HA -0.235 4.235 4.470 -0.001 0.000 0.229 84 S C 1.280 175.798 174.600 -0.138 0.000 1.043 84 S CA 1.600 59.704 58.200 -0.160 0.000 1.038 84 S CB -0.365 62.567 63.200 -0.445 0.000 0.872 84 S HN 0.594 nan 8.310 nan 0.000 0.456 85 H N 0.059 119.264 119.070 0.225 0.000 2.563 85 H HA 0.196 4.752 4.556 -0.001 0.000 0.264 85 H C 2.022 177.570 175.328 0.367 0.000 0.957 85 H CA 1.499 57.686 56.048 0.232 0.000 1.173 85 H CB -0.078 29.818 29.762 0.223 0.000 1.420 85 H HN 0.637 nan 8.280 nan 0.000 0.551 86 T N -3.648 111.186 114.554 0.467 0.000 2.969 86 T HA 0.108 4.458 4.350 -0.001 0.000 0.258 86 T C 0.908 175.762 174.700 0.256 0.000 0.962 86 T CA -0.227 62.125 62.100 0.420 0.000 0.903 86 T CB 0.027 69.072 68.868 0.294 0.000 1.177 86 T HN 0.023 nan 8.240 nan 0.000 0.511 87 S N 1.657 117.484 115.700 0.211 0.000 2.473 87 S HA 0.416 4.885 4.470 -0.001 0.000 0.312 87 S C 1.186 175.670 174.600 -0.193 0.000 1.087 87 S CA -0.563 57.621 58.200 -0.026 0.000 1.077 87 S CB 0.181 63.355 63.200 -0.042 0.000 1.065 87 S HN 0.256 nan 8.310 nan 0.000 0.510 88 V N 5.233 124.899 119.914 -0.413 0.000 2.759 88 V HA -0.125 3.995 4.120 -0.001 0.000 0.256 88 V C 2.579 178.549 176.094 -0.207 0.000 1.080 88 V CA 2.000 64.028 62.300 -0.453 0.000 1.101 88 V CB -1.058 30.498 31.823 -0.446 0.000 0.698 88 V HN 0.891 nan 8.190 nan 0.000 0.477 89 A N 0.080 122.797 122.820 -0.171 0.000 1.902 89 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 89 A C 2.157 179.681 177.584 -0.100 0.000 1.181 89 A CA 1.736 53.697 52.037 -0.127 0.000 0.623 89 A CB -0.442 18.468 19.000 -0.149 0.000 0.818 89 A HN 0.498 nan 8.150 nan 0.000 0.443 90 I N -0.705 119.804 120.570 -0.101 0.000 2.315 90 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 90 I C 2.384 178.491 176.117 -0.017 0.000 1.117 90 I CA 0.901 62.164 61.300 -0.062 0.000 1.404 90 I CB -0.178 37.797 38.000 -0.041 0.000 1.071 90 I HN 0.428 nan 8.210 nan 0.000 0.419 91 L N 0.847 122.065 121.223 -0.009 0.000 2.012 91 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 91 L C 1.896 178.776 176.870 0.017 0.000 1.073 91 L CA 2.096 56.950 54.840 0.024 0.000 0.748 91 L CB -0.812 41.272 42.059 0.042 0.000 0.891 91 L HN 0.149 nan 8.230 nan 0.000 0.431 92 D N -0.144 120.252 120.400 -0.005 0.000 2.178 92 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 92 D C 2.188 178.513 176.300 0.043 0.000 0.980 92 D CA 1.398 55.405 54.000 0.011 0.000 0.842 92 D CB -0.139 40.658 40.800 -0.004 0.000 0.948 92 D HN 0.540 nan 8.370 nan 0.000 0.472 93 A N 0.497 123.345 122.820 0.047 0.000 1.898 93 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 93 A C 2.325 179.964 177.584 0.092 0.000 1.181 93 A CA 0.791 52.893 52.037 0.109 0.000 0.620 93 A CB -0.738 18.274 19.000 0.020 0.000 0.819 93 A HN 0.216 nan 8.150 nan 0.000 0.442 94 L N -0.456 120.798 121.223 0.051 0.000 2.191 94 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 94 L C 2.074 178.973 176.870 0.047 0.000 1.103 94 L CA 1.286 56.155 54.840 0.048 0.000 0.769 94 L CB -0.588 41.492 42.059 0.035 0.000 0.908 94 L HN 0.490 nan 8.230 nan 0.000 0.438 95 N N -0.923 117.803 118.700 0.044 0.000 2.459 95 N HA -0.140 4.600 4.740 -0.001 0.000 0.181 95 N C 1.667 177.196 175.510 0.033 0.000 1.046 95 N CA 1.300 54.372 53.050 0.036 0.000 0.904 95 N CB 0.130 38.636 38.487 0.032 0.000 0.964 95 N HN 0.415 nan 8.380 nan 0.000 0.444 96 T N -2.654 111.925 114.554 0.042 0.000 3.088 96 T HA 0.042 4.392 4.350 -0.001 0.000 0.259 96 T C 1.053 175.771 174.700 0.029 0.000 1.122 96 T CA 0.125 62.241 62.100 0.026 0.000 1.095 96 T CB -0.448 68.428 68.868 0.013 0.000 0.930 96 T HN 0.086 nan 8.240 nan 0.000 0.508 97 C N 3.885 123.212 119.300 0.044 0.000 3.247 97 C HA 0.241 4.700 4.460 -0.001 0.000 0.573 97 C C 0.336 175.344 174.990 0.031 0.000 1.106 97 C CA -1.571 57.472 59.018 0.042 0.000 1.209 97 C CB -2.296 25.473 27.740 0.048 0.000 1.460 97 C HN 0.481 nan 8.230 nan 0.000 0.634 98 D N 1.267 121.681 120.400 0.024 0.000 2.451 98 D HA 0.249 4.889 4.640 -0.001 0.000 0.254 98 D C 1.289 177.601 176.300 0.020 0.000 1.204 98 D CA 1.659 55.671 54.000 0.019 0.000 0.896 98 D CB 0.691 41.499 40.800 0.014 0.000 1.136 98 D HN 0.778 nan 8.370 nan 0.000 0.499 99 G N 2.022 110.833 108.800 0.019 0.000 2.225 99 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.254 99 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.254 99 G C 0.272 175.184 174.900 0.021 0.000 0.988 99 G CA -0.127 44.983 45.100 0.018 0.000 0.625 99 G HN 0.478 nan 8.290 nan 0.000 0.527 100 L N 2.803 124.042 121.223 0.026 0.000 2.331 100 L HA 0.615 4.955 4.340 -0.001 0.000 0.278 100 L C -1.871 175.014 176.870 0.025 0.000 1.106 100 L CA -1.954 52.904 54.840 0.030 0.000 0.824 100 L CB 0.659 42.741 42.059 0.038 0.000 1.142 100 L HN -0.062 nan 8.230 nan 0.000 0.443 101 P HA 0.215 nan 4.420 nan 0.000 0.276 101 P C -1.333 175.978 177.300 0.017 0.000 1.243 101 P CA -0.148 62.962 63.100 0.017 0.000 0.768 101 P CB 1.029 32.737 31.700 0.014 0.000 0.856 102 V N 4.769 124.691 119.914 0.014 0.000 2.531 102 V HA 0.386 4.505 4.120 -0.001 0.000 0.301 102 V C -0.107 175.988 176.094 0.002 0.000 1.034 102 V CA -0.647 61.658 62.300 0.009 0.000 0.865 102 V CB 2.356 34.186 31.823 0.011 0.000 0.995 102 V HN 0.209 nan 8.190 nan 0.000 0.424 103 V N 3.800 123.709 119.914 -0.008 0.000 2.540 103 V HA 0.447 4.566 4.120 -0.001 0.000 0.302 103 V C -0.136 175.925 176.094 -0.054 0.000 1.035 103 V CA -0.660 61.629 62.300 -0.017 0.000 0.873 103 V CB 1.930 33.749 31.823 -0.006 0.000 0.992 103 V HN 0.958 nan 8.190 nan 0.000 0.428 104 E N 3.487 123.649 120.200 -0.063 0.000 2.227 104 E HA 0.610 4.960 4.350 -0.001 0.000 0.282 104 E C -1.520 174.953 176.600 -0.212 0.000 1.015 104 E CA -0.346 55.974 56.400 -0.135 0.000 0.823 104 E CB 1.730 31.389 29.700 -0.068 0.000 1.081 104 E HN 0.484 nan 8.360 nan 0.000 0.396 105 V N 5.234 124.914 119.914 -0.390 0.000 2.604 105 V HA 0.351 4.471 4.120 -0.001 0.000 0.305 105 V C -0.693 175.007 176.094 -0.657 0.000 1.043 105 V CA -0.801 61.233 62.300 -0.443 0.000 0.888 105 V CB 1.861 33.326 31.823 -0.597 0.000 0.995 105 V HN 0.710 nan 8.190 nan 0.000 0.429 106 H N 4.187 123.193 119.070 -0.106 0.000 2.667 106 H HA 0.494 5.050 4.556 -0.001 0.000 0.353 106 H C 0.607 175.928 175.328 -0.011 0.000 1.072 106 H CA -0.516 55.509 56.048 -0.037 0.000 1.214 106 H CB 2.617 32.370 29.762 -0.014 0.000 1.600 106 H HN 0.481 nan 8.280 nan 0.000 0.527 107 I N 1.135 121.801 120.570 0.160 0.000 2.233 107 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 107 I C 1.344 177.508 176.117 0.078 0.000 1.093 107 I CA 0.911 62.302 61.300 0.151 0.000 1.380 107 I CB 0.112 38.280 38.000 0.281 0.000 1.067 107 I HN 0.418 nan 8.210 nan 0.000 0.413 108 S N 0.861 116.579 115.700 0.030 0.000 2.652 108 S HA 0.155 4.624 4.470 -0.001 0.000 0.270 108 S C 0.100 174.679 174.600 -0.035 0.000 1.243 108 S CA -0.722 57.424 58.200 -0.090 0.000 0.999 108 S CB 1.171 64.210 63.200 -0.268 0.000 0.973 108 S HN 0.217 nan 8.310 nan 0.000 0.544 109 N N 1.342 120.007 118.700 -0.059 0.000 2.602 109 N HA 0.144 4.883 4.740 -0.001 0.000 0.238 109 N C 1.095 176.531 175.510 -0.123 0.000 1.084 109 N CA -0.880 52.148 53.050 -0.037 0.000 0.952 109 N CB -0.325 38.161 38.487 -0.003 0.000 1.244 109 N HN 0.774 nan 8.380 nan 0.000 0.512 110 I N 0.121 120.548 120.570 -0.238 0.000 2.530 110 I HA -0.184 3.986 4.170 -0.001 0.000 0.257 110 I C 0.867 176.749 176.117 -0.391 0.000 1.179 110 I CA 1.119 62.214 61.300 -0.342 0.000 1.440 110 I CB -0.307 37.409 38.000 -0.473 0.000 1.087 110 I HN 0.362 nan 8.210 nan 0.000 0.440 111 H N 1.370 120.313 119.070 -0.210 0.000 2.555 111 H HA 0.098 4.653 4.556 -0.000 0.000 0.269 111 H C 1.213 176.316 175.328 -0.375 0.000 0.988 111 H CA 0.741 56.527 56.048 -0.436 0.000 1.178 111 H CB 0.102 29.675 29.762 -0.316 0.000 1.373 111 H HN 0.656 nan 8.280 nan 0.000 0.588 112 Q N 0.236 119.975 119.800 -0.101 0.000 2.282 112 Q HA 0.165 4.505 4.340 -0.001 0.000 0.206 112 Q C 0.622 176.611 176.000 -0.018 0.000 0.878 112 Q CA -0.077 55.697 55.803 -0.048 0.000 0.944 112 Q CB 1.131 29.843 28.738 -0.043 0.000 1.100 112 Q HN 0.321 nan 8.270 nan 0.000 0.509 113 R N 0.412 120.907 120.500 -0.009 0.000 2.917 113 R HA 0.296 4.636 4.340 -0.001 0.000 0.220 113 R C -0.336 175.905 176.300 -0.098 0.000 1.485 113 R CA -0.876 55.180 56.100 -0.073 0.000 1.037 113 R CB 0.451 30.659 30.300 -0.154 0.000 1.929 113 R HN -0.005 nan 8.270 nan 0.000 0.526 114 E N 1.627 121.617 120.200 -0.349 0.000 2.437 114 E HA -0.041 4.309 4.350 -0.001 0.000 0.263 114 E C -1.882 174.186 176.600 -0.886 0.000 1.030 114 E CA -0.715 55.340 56.400 -0.575 0.000 0.934 114 E CB 0.154 29.333 29.700 -0.869 0.000 0.943 114 E HN 0.253 nan 8.360 nan 0.000 0.444 115 P HA -0.197 nan 4.420 nan 0.000 0.217 115 P C 0.721 177.579 177.300 -0.736 0.000 1.148 115 P CA 1.139 63.593 63.100 -1.076 0.000 0.828 115 P CB -0.028 31.398 31.700 -0.456 0.000 0.783 116 F N -1.026 118.710 119.950 -0.358 0.000 2.451 116 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 116 F C 1.632 177.196 175.800 -0.393 0.000 1.101 116 F CA 0.552 58.394 58.000 -0.262 0.000 1.436 116 F CB -1.232 37.667 39.000 -0.169 0.000 1.074 116 F HN -0.226 nan 8.300 nan 0.000 0.553 117 R N -0.239 119.729 120.500 -0.887 0.000 2.297 117 R HA 0.078 4.417 4.340 -0.001 0.000 0.197 117 R C 1.429 177.538 176.300 -0.320 0.000 0.943 117 R CA 0.499 56.057 56.100 -0.903 0.000 1.038 117 R CB -0.674 29.201 30.300 -0.708 0.000 0.957 117 R HN 0.550 nan 8.270 nan 0.000 0.484 118 H N -0.993 117.898 119.070 -0.298 0.000 2.457 118 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 118 H C 0.648 175.962 175.328 -0.022 0.000 1.064 118 H CA 0.363 56.321 56.048 -0.150 0.000 1.330 118 H CB 0.200 29.935 29.762 -0.045 0.000 1.395 118 H HN 0.139 nan 8.280 nan 0.000 0.541 119 H N 0.605 119.708 119.070 0.057 0.000 2.458 119 H HA 0.299 4.855 4.556 -0.001 0.000 0.330 119 H C -0.955 174.429 175.328 0.094 0.000 1.111 119 H CA -0.262 55.807 56.048 0.034 0.000 1.245 119 H CB 1.834 31.567 29.762 -0.049 0.000 1.456 119 H HN 0.037 nan 8.280 nan 0.000 0.488 120 S N 4.373 119.632 115.700 -0.736 0.000 2.647 120 S HA 0.194 4.663 4.470 -0.001 0.000 0.300 120 S C 0.096 174.320 174.600 -0.627 0.000 1.129 120 S CA -0.637 57.269 58.200 -0.491 0.000 1.029 120 S CB 0.592 63.695 63.200 -0.162 0.000 1.007 120 S HN 0.645 nan 8.310 nan 0.000 0.484 121 Y N 3.146 123.302 120.300 -0.241 0.000 2.293 121 Y HA -0.082 4.468 4.550 -0.000 0.000 0.291 121 Y C 2.303 178.186 175.900 -0.028 0.000 1.137 121 Y CA 1.225 59.300 58.100 -0.042 0.000 1.202 121 Y CB 0.049 38.556 38.460 0.078 0.000 0.990 121 Y HN 0.598 nan 8.280 nan 0.000 0.537 122 V N -1.358 118.624 119.914 0.114 0.000 2.515 122 V HA -0.258 3.862 4.120 -0.001 0.000 0.250 122 V C 2.093 178.217 176.094 0.050 0.000 1.058 122 V CA 1.919 64.265 62.300 0.078 0.000 1.064 122 V CB -0.609 31.248 31.823 0.057 0.000 0.675 122 V HN 0.313 nan 8.190 nan 0.000 0.461 123 S N -0.504 115.208 115.700 0.020 0.000 2.442 123 S HA -0.241 4.229 4.470 -0.001 0.000 0.236 123 S C 1.938 176.558 174.600 0.033 0.000 1.007 123 S CA 1.190 59.404 58.200 0.023 0.000 0.965 123 S CB -0.260 62.941 63.200 0.002 0.000 0.773 123 S HN 0.686 nan 8.310 nan 0.000 0.504 124 Q N 0.129 119.957 119.800 0.048 0.000 2.224 124 Q HA -0.055 4.285 4.340 -0.001 0.000 0.203 124 Q C 2.263 178.298 176.000 0.058 0.000 0.970 124 Q CA 1.055 56.898 55.803 0.067 0.000 0.865 124 Q CB -0.022 28.780 28.738 0.108 0.000 0.922 124 Q HN 0.256 nan 8.270 nan 0.000 0.445 125 R N 0.516 121.049 120.500 0.055 0.000 2.195 125 R HA 0.214 4.553 4.340 -0.001 0.000 0.197 125 R C -0.025 176.294 176.300 0.033 0.000 0.990 125 R CA 0.640 56.767 56.100 0.044 0.000 1.048 125 R CB -0.058 30.270 30.300 0.047 0.000 0.997 125 R HN 0.071 nan 8.270 nan 0.000 0.502 126 A N 1.409 124.247 122.820 0.031 0.000 2.540 126 A HA 0.051 4.371 4.320 -0.001 0.000 0.239 126 A C 0.204 177.799 177.584 0.019 0.000 1.061 126 A CA 0.251 52.301 52.037 0.021 0.000 0.758 126 A CB 0.132 19.142 19.000 0.017 0.000 0.991 126 A HN 0.484 nan 8.150 nan 0.000 0.502 127 D N 1.758 122.166 120.400 0.014 0.000 2.117 127 D HA 0.007 4.646 4.640 -0.001 0.000 0.198 127 D C 1.010 177.316 176.300 0.010 0.000 0.982 127 D CA 1.971 55.978 54.000 0.012 0.000 0.828 127 D CB 0.068 40.873 40.800 0.009 0.000 0.967 127 D HN 0.679 nan 8.370 nan 0.000 0.464 128 G N -0.468 108.337 108.800 0.010 0.000 2.574 128 G HA2 0.516 4.476 3.960 -0.001 0.000 0.299 128 G HA3 0.516 4.476 3.960 -0.001 0.000 0.299 128 G C -1.366 173.544 174.900 0.016 0.000 1.298 128 G CA -0.381 44.726 45.100 0.011 0.000 0.952 128 G HN -0.037 nan 8.290 nan 0.000 0.477 129 V N 0.600 120.532 119.914 0.029 0.000 2.577 129 V HA 0.555 4.674 4.120 -0.001 0.000 0.303 129 V C -0.584 175.549 176.094 0.066 0.000 1.042 129 V CA -0.695 61.635 62.300 0.050 0.000 0.872 129 V CB 1.714 33.584 31.823 0.079 0.000 0.998 129 V HN 0.599 nan 8.190 nan 0.000 0.423 130 V N 3.690 123.642 119.914 0.064 0.000 2.444 130 V HA 0.900 5.020 4.120 -0.001 0.000 0.294 130 V C 0.120 176.282 176.094 0.113 0.000 1.022 130 V CA -0.341 62.015 62.300 0.093 0.000 0.850 130 V CB 1.712 33.597 31.823 0.104 0.000 0.992 130 V HN 1.040 nan 8.190 nan 0.000 0.426 131 A N 3.136 126.042 122.820 0.144 0.000 2.393 131 A HA 0.790 5.109 4.320 -0.001 0.000 0.306 131 A C 0.788 178.442 177.584 0.116 0.000 1.050 131 A CA 0.021 52.153 52.037 0.157 0.000 0.724 131 A CB 1.566 20.673 19.000 0.178 0.000 1.248 131 A HN 2.029 nan 8.150 nan 0.000 0.424 132 G N -0.022 108.831 108.800 0.089 0.000 2.148 132 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.254 132 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.254 132 G C 0.649 175.587 174.900 0.063 0.000 0.981 132 G CA 0.476 45.610 45.100 0.057 0.000 0.670 132 G HN 1.253 nan 8.290 nan 0.000 0.528 133 C N 1.461 120.808 119.300 0.079 0.000 2.480 133 C HA 0.601 5.060 4.460 -0.001 0.000 0.317 133 C C 2.027 177.030 174.990 0.021 0.000 1.300 133 C CA 0.232 59.295 59.018 0.075 0.000 1.706 133 C CB -1.599 26.222 27.740 0.135 0.000 1.840 133 C HN 1.878 nan 8.230 nan 0.000 0.596 134 G N 1.326 110.149 108.800 0.039 0.000 2.641 134 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.254 134 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.254 134 G C 0.781 175.731 174.900 0.083 0.000 1.315 134 G CA 0.428 45.560 45.100 0.054 0.000 0.907 134 G HN 1.032 nan 8.290 nan 0.000 0.572 135 V N -1.981 118.001 119.914 0.114 0.000 2.913 135 V HA -0.062 4.058 4.120 -0.001 0.000 0.260 135 V C 2.434 178.592 176.094 0.107 0.000 1.098 135 V CA 2.918 65.337 62.300 0.199 0.000 1.121 135 V CB -0.566 31.320 31.823 0.106 0.000 0.714 135 V HN 0.868 nan 8.190 nan 0.000 0.487 136 Q N 1.321 121.082 119.800 -0.065 0.000 2.226 136 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 136 Q C 2.191 177.879 176.000 -0.520 0.000 0.975 136 Q CA 1.769 57.395 55.803 -0.296 0.000 0.866 136 Q CB -0.619 27.908 28.738 -0.353 0.000 0.915 136 Q HN 0.721 nan 8.270 nan 0.000 0.440 137 G N -0.319 108.303 108.800 -0.297 0.000 2.475 137 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.220 137 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.220 137 G C 0.793 175.618 174.900 -0.125 0.000 1.125 137 G CA 0.912 45.885 45.100 -0.211 0.000 0.755 137 G HN 0.437 nan 8.290 nan 0.000 0.565 138 Y N 0.289 120.542 120.300 -0.080 0.000 2.207 138 Y HA -0.115 4.434 4.550 -0.000 0.000 0.287 138 Y C 2.998 178.899 175.900 0.001 0.000 1.156 138 Y CA 0.998 59.093 58.100 -0.008 0.000 1.182 138 Y CB -0.260 38.220 38.460 0.034 0.000 0.979 138 Y HN 0.080 nan 8.280 nan 0.000 0.521 139 V N -0.650 119.308 119.914 0.073 0.000 2.358 139 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 139 V C 2.048 178.250 176.094 0.179 0.000 1.047 139 V CA 1.647 63.989 62.300 0.069 0.000 1.035 139 V CB -0.837 30.970 31.823 -0.028 0.000 0.658 139 V HN 0.395 nan 8.190 nan 0.000 0.452 140 F N 1.012 121.006 119.950 0.073 0.000 2.126 140 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 140 F C 2.523 178.337 175.800 0.023 0.000 1.096 140 F CA 0.973 58.997 58.000 0.040 0.000 1.255 140 F CB -0.802 38.212 39.000 0.024 0.000 0.997 140 F HN 0.309 nan 8.300 nan 0.000 0.479 141 G N 0.142 109.057 108.800 0.193 0.000 2.446 141 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 141 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 141 G C 1.668 176.623 174.900 0.092 0.000 1.168 141 G CA 1.083 46.241 45.100 0.098 0.000 0.771 141 G HN 0.212 nan 8.290 nan 0.000 0.551 142 V N 0.547 120.532 119.914 0.119 0.000 2.343 142 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 142 V C 2.685 178.804 176.094 0.043 0.000 1.051 142 V CA 2.337 64.695 62.300 0.097 0.000 1.036 142 V CB -0.396 31.505 31.823 0.131 0.000 0.654 142 V HN 0.402 nan 8.190 nan 0.000 0.451 143 E N -0.137 120.108 120.200 0.076 0.000 2.110 143 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 143 E C 2.304 178.871 176.600 -0.054 0.000 0.988 143 E CA 1.233 57.632 56.400 -0.002 0.000 0.804 143 E CB -0.177 29.598 29.700 0.125 0.000 0.745 143 E HN 0.422 nan 8.360 nan 0.000 0.458 144 R N 0.220 120.724 120.500 0.006 0.000 2.092 144 R HA -0.051 4.289 4.340 -0.001 0.000 0.231 144 R C 1.890 178.173 176.300 -0.029 0.000 1.119 144 R CA 1.059 57.151 56.100 -0.014 0.000 0.970 144 R CB -0.319 29.985 30.300 0.007 0.000 0.864 144 R HN 0.162 nan 8.270 nan 0.000 0.440 145 I N 0.863 121.422 120.570 -0.018 0.000 2.226 145 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 145 I C 2.227 178.315 176.117 -0.049 0.000 1.100 145 I CA 1.578 62.869 61.300 -0.016 0.000 1.374 145 I CB -1.459 36.546 38.000 0.008 0.000 1.057 145 I HN 0.321 nan 8.210 nan 0.000 0.413 146 A N 0.833 123.586 122.820 -0.111 0.000 1.940 146 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 146 A C 2.510 180.006 177.584 -0.147 0.000 1.176 146 A CA 2.095 54.018 52.037 -0.190 0.000 0.631 146 A CB -0.656 18.030 19.000 -0.523 0.000 0.814 146 A HN 0.439 nan 8.150 nan 0.000 0.446 147 A N -0.901 121.843 122.820 -0.127 0.000 1.970 147 A HA 0.205 4.525 4.320 -0.001 0.000 0.216 147 A C 2.088 179.649 177.584 -0.039 0.000 1.170 147 A CA 1.116 53.108 52.037 -0.074 0.000 0.645 147 A CB -0.343 18.622 19.000 -0.060 0.000 0.816 147 A HN 0.450 nan 8.150 nan 0.000 0.447 148 L N -1.207 119.997 121.223 -0.033 0.000 2.162 148 L HA -0.007 4.333 4.340 -0.001 0.000 0.205 148 L C 2.971 179.836 176.870 -0.009 0.000 1.086 148 L CA 0.816 55.646 54.840 -0.015 0.000 0.778 148 L CB -0.377 41.676 42.059 -0.009 0.000 0.928 148 L HN 0.400 nan 8.230 nan 0.000 0.446 149 A N 0.413 123.226 122.820 -0.012 0.000 1.929 149 A HA 0.069 4.389 4.320 -0.001 0.000 0.216 149 A C 1.648 179.231 177.584 -0.001 0.000 1.176 149 A CA 0.926 52.962 52.037 -0.002 0.000 0.628 149 A CB -1.092 17.909 19.000 0.002 0.000 0.816 149 A HN 0.354 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.795 108.800 -0.009 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 150 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925