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 4i1b_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNCTLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSCV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFVS DATA SEQUENCE S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.178 176.094 0.140 0.000 1.182 3 V CA 0.000 62.354 62.300 0.091 0.000 1.235 3 V CB 0.000 31.872 31.823 0.083 0.000 1.184 4 R N 3.260 123.874 120.500 0.191 0.000 2.401 4 R HA 0.670 5.003 4.340 -0.011 0.000 0.299 4 R C -0.189 176.372 176.300 0.435 0.000 1.064 4 R CA 0.273 56.522 56.100 0.249 0.000 1.000 4 R CB 1.104 31.497 30.300 0.155 0.000 0.973 4 R HN 0.797 nan 8.270 nan 0.000 0.438 5 S N 2.410 118.304 115.700 0.323 0.000 2.568 5 S HA 0.585 5.048 4.470 -0.011 0.000 0.293 5 S C -1.421 173.368 174.600 0.314 0.000 1.089 5 S CA -0.681 57.689 58.200 0.282 0.000 0.945 5 S CB 1.616 64.913 63.200 0.162 0.000 1.077 5 S HN 0.204 nan 8.310 nan 0.000 0.485 6 L N 3.133 124.537 121.223 0.301 0.000 2.410 6 L HA 0.485 4.819 4.340 -0.011 0.000 0.270 6 L C -0.599 176.389 176.870 0.196 0.000 0.983 6 L CA -0.448 54.574 54.840 0.302 0.000 0.822 6 L CB 1.779 44.109 42.059 0.451 0.000 1.285 6 L HN 0.610 nan 8.230 nan 0.000 0.409 7 N N 2.718 121.523 118.700 0.176 0.000 2.513 7 N HA 0.668 5.402 4.740 -0.011 0.000 0.274 7 N C -0.628 174.955 175.510 0.121 0.000 1.189 7 N CA -0.171 52.952 53.050 0.122 0.000 0.975 7 N CB 1.664 40.201 38.487 0.083 0.000 1.157 7 N HN 0.728 nan 8.380 nan 0.000 0.465 8 C N -1.514 117.823 119.300 0.063 0.000 3.268 8 C HA 0.507 4.960 4.460 -0.011 0.000 0.374 8 C C -0.159 174.863 174.990 0.055 0.000 1.126 8 C CA -1.083 57.931 59.018 -0.007 0.000 1.162 8 C CB 0.821 28.491 27.740 -0.117 0.000 1.503 8 C HN 0.807 nan 8.230 nan 0.000 0.538 9 T N 0.922 115.493 114.554 0.027 0.000 2.940 9 T HA 0.798 5.142 4.350 -0.011 0.000 0.288 9 T C -0.840 173.914 174.700 0.090 0.000 1.033 9 T CA -0.640 61.517 62.100 0.095 0.000 1.033 9 T CB 1.435 70.329 68.868 0.044 0.000 1.079 9 T HN 0.844 nan 8.240 nan 0.000 0.496 10 L N 1.138 122.458 121.223 0.160 0.000 2.334 10 L HA 0.684 5.018 4.340 -0.011 0.000 0.276 10 L C 0.175 177.159 176.870 0.190 0.000 1.014 10 L CA -0.716 54.192 54.840 0.113 0.000 0.815 10 L CB 1.692 43.707 42.059 -0.072 0.000 1.268 10 L HN 0.806 nan 8.230 nan 0.000 0.428 11 R N 0.932 121.571 120.500 0.230 0.000 2.744 11 R HA 0.422 4.756 4.340 -0.011 0.000 0.279 11 R C -1.033 175.353 176.300 0.143 0.000 0.977 11 R CA -0.701 55.500 56.100 0.168 0.000 0.906 11 R CB 1.961 32.307 30.300 0.077 0.000 1.197 11 R HN 0.766 nan 8.270 nan 0.000 0.463 12 D N 0.564 120.925 120.400 -0.065 0.000 2.411 12 D HA -0.019 4.614 4.640 -0.011 0.000 0.251 12 D C 0.542 176.666 176.300 -0.293 0.000 1.201 12 D CA -0.302 53.415 54.000 -0.472 0.000 0.996 12 D CB 0.954 41.418 40.800 -0.560 0.000 1.101 12 D HN 0.443 nan 8.370 nan 0.000 0.504 13 S N -1.055 114.445 115.700 -0.334 0.000 2.547 13 S HA -0.130 4.333 4.470 -0.011 0.000 0.235 13 S C 1.109 175.650 174.600 -0.099 0.000 0.980 13 S CA 0.460 58.555 58.200 -0.175 0.000 0.941 13 S CB -0.407 62.689 63.200 -0.174 0.000 0.763 13 S HN 0.572 nan 8.310 nan 0.000 0.532 14 Q N -0.213 119.527 119.800 -0.101 0.000 2.219 14 Q HA 0.261 4.594 4.340 -0.011 0.000 0.209 14 Q C -0.152 175.866 176.000 0.030 0.000 0.854 14 Q CA -0.072 55.724 55.803 -0.011 0.000 0.960 14 Q CB 0.405 29.141 28.738 -0.003 0.000 1.116 14 Q HN 0.535 nan 8.270 nan 0.000 0.500 15 Q N 0.334 120.112 119.800 -0.037 0.000 2.466 15 Q HA -0.134 4.199 4.340 -0.011 0.000 0.248 15 Q C -0.994 174.959 176.000 -0.077 0.000 0.791 15 Q CA 0.676 56.480 55.803 0.003 0.000 1.225 15 Q CB -0.864 27.928 28.738 0.090 0.000 1.418 15 Q HN 0.176 nan 8.270 nan 0.000 0.662 16 K N 0.661 120.896 120.400 -0.275 0.000 2.412 16 K HA 0.341 4.654 4.320 -0.011 0.000 0.281 16 K C -0.103 176.434 176.600 -0.103 0.000 1.027 16 K CA 0.268 56.352 56.287 -0.337 0.000 0.989 16 K CB 1.022 33.285 32.500 -0.395 0.000 0.935 16 K HN 0.081 nan 8.250 nan 0.000 0.475 17 S N 2.166 117.832 115.700 -0.056 0.000 2.654 17 S HA 0.422 4.885 4.470 -0.011 0.000 0.283 17 S C -0.418 174.198 174.600 0.026 0.000 1.180 17 S CA -0.907 57.300 58.200 0.011 0.000 1.021 17 S CB 0.836 64.043 63.200 0.012 0.000 1.018 17 S HN 0.248 nan 8.310 nan 0.000 0.532 18 L N 2.158 123.413 121.223 0.054 0.000 2.309 18 L HA 0.723 5.056 4.340 -0.011 0.000 0.282 18 L C -0.252 176.618 176.870 0.000 0.000 1.036 18 L CA -0.316 54.562 54.840 0.063 0.000 0.806 18 L CB 1.412 43.560 42.059 0.149 0.000 1.220 18 L HN 0.590 nan 8.230 nan 0.000 0.429 19 V N 0.845 120.754 119.914 -0.007 0.000 3.114 19 V HA 0.585 4.698 4.120 -0.011 0.000 0.308 19 V C -0.346 175.724 176.094 -0.040 0.000 1.168 19 V CA -1.001 61.275 62.300 -0.041 0.000 1.015 19 V CB 2.337 34.145 31.823 -0.024 0.000 1.050 19 V HN 0.613 nan 8.190 nan 0.000 0.433 20 M N 3.291 122.850 119.600 -0.069 0.000 2.194 20 M HA 0.221 4.694 4.480 -0.011 0.000 0.347 20 M C 1.355 177.633 176.300 -0.037 0.000 1.439 20 M CA 0.467 55.727 55.300 -0.065 0.000 1.131 20 M CB 1.223 33.760 32.600 -0.104 0.000 1.733 20 M HN 1.155 nan 8.290 nan 0.000 0.467 21 S N 3.848 119.541 115.700 -0.012 0.000 2.294 21 S HA 0.136 4.600 4.470 -0.011 0.000 0.203 21 S C 0.903 175.503 174.600 -0.001 0.000 1.022 21 S CA 0.838 59.041 58.200 0.004 0.000 0.955 21 S CB -0.073 63.144 63.200 0.029 0.000 0.943 21 S HN 0.793 nan 8.310 nan 0.000 0.472 22 G N 0.317 109.124 108.800 0.013 0.000 2.583 22 G HA2 0.501 4.454 3.960 -0.011 0.000 0.280 22 G HA3 0.501 4.454 3.960 -0.011 0.000 0.280 22 G C -1.948 172.926 174.900 -0.044 0.000 1.376 22 G CA -0.721 44.388 45.100 0.015 0.000 1.043 22 G HN 0.387 nan 8.290 nan 0.000 0.538 23 P HA -0.026 nan 4.420 nan 0.000 0.223 23 P C -0.264 176.634 177.300 -0.670 0.000 1.144 23 P CA 1.358 64.249 63.100 -0.348 0.000 0.783 23 P CB -0.003 31.561 31.700 -0.227 0.000 0.771 24 Y N -2.292 118.013 120.300 0.008 0.000 2.890 24 Y HA 0.274 4.822 4.550 -0.004 0.000 0.266 24 Y C 0.593 176.513 175.900 0.033 0.000 1.090 24 Y CA -0.493 57.619 58.100 0.021 0.000 1.258 24 Y CB 0.803 39.279 38.460 0.026 0.000 1.346 24 Y HN -0.158 nan 8.280 nan 0.000 0.578 25 E N 1.233 121.506 120.200 0.122 0.000 2.227 25 E HA 0.551 4.894 4.350 -0.011 0.000 0.268 25 E C -1.179 175.458 176.600 0.061 0.000 0.907 25 E CA -0.857 55.605 56.400 0.102 0.000 0.786 25 E CB 2.888 32.643 29.700 0.091 0.000 1.191 25 E HN 0.084 nan 8.360 nan 0.000 0.411 26 L N 2.165 123.434 121.223 0.077 0.000 2.334 26 L HA 0.428 4.761 4.340 -0.011 0.000 0.275 26 L C 0.099 177.015 176.870 0.077 0.000 1.036 26 L CA -0.390 54.487 54.840 0.062 0.000 0.807 26 L CB 0.995 43.105 42.059 0.085 0.000 1.231 26 L HN 0.223 nan 8.230 nan 0.000 0.438 27 K N 1.480 121.916 120.400 0.059 0.000 2.259 27 K HA 0.812 5.125 4.320 -0.011 0.000 0.249 27 K C -1.080 175.555 176.600 0.060 0.000 0.942 27 K CA -0.804 55.523 56.287 0.065 0.000 0.816 27 K CB 2.255 34.781 32.500 0.045 0.000 1.155 27 K HN 0.616 nan 8.250 nan 0.000 0.428 28 A N 3.363 126.221 122.820 0.063 0.000 2.318 28 A HA 0.758 5.071 4.320 -0.011 0.000 0.324 28 A C -0.864 176.713 177.584 -0.011 0.000 1.170 28 A CA -0.781 51.274 52.037 0.031 0.000 0.810 28 A CB 0.397 19.424 19.000 0.044 0.000 1.198 28 A HN 0.721 nan 8.150 nan 0.000 0.484 29 L N -0.014 121.181 121.223 -0.048 0.000 2.518 29 L HA 0.584 4.917 4.340 -0.011 0.000 0.257 29 L C -1.410 175.412 176.870 -0.080 0.000 0.980 29 L CA -0.899 53.915 54.840 -0.043 0.000 0.837 29 L CB 1.512 43.583 42.059 0.019 0.000 1.410 29 L HN 0.745 nan 8.230 nan 0.000 0.410 30 H N 2.740 121.822 119.070 0.020 0.000 2.944 30 H HA 0.533 5.081 4.556 -0.013 0.000 0.278 30 H C -0.534 174.802 175.328 0.013 0.000 1.083 30 H CA 0.406 56.463 56.048 0.014 0.000 1.479 30 H CB 0.808 30.575 29.762 0.010 0.000 1.486 30 H HN 0.353 nan 8.280 nan 0.000 0.493 31 L N 3.305 124.590 121.223 0.104 0.000 2.346 31 L HA 0.477 4.810 4.340 -0.011 0.000 0.274 31 L C -0.245 176.663 176.870 0.064 0.000 1.007 31 L CA -0.503 54.377 54.840 0.066 0.000 0.818 31 L CB 1.801 43.880 42.059 0.035 0.000 1.284 31 L HN 0.615 nan 8.230 nan 0.000 0.424 32 Q N 0.577 120.405 119.800 0.047 0.000 2.630 32 Q HA 0.569 4.902 4.340 -0.011 0.000 0.295 32 Q C -0.426 175.589 176.000 0.024 0.000 0.944 32 Q CA 0.066 55.890 55.803 0.036 0.000 0.766 32 Q CB 2.787 31.546 28.738 0.035 0.000 1.471 32 Q HN 0.812 nan 8.270 nan 0.000 0.416 33 G N 1.013 109.825 108.800 0.019 0.000 2.584 33 G HA2 -0.324 3.629 3.960 -0.011 0.000 0.229 33 G HA3 -0.324 3.629 3.960 -0.011 0.000 0.229 33 G C 0.249 175.156 174.900 0.011 0.000 1.320 33 G CA 0.325 45.433 45.100 0.014 0.000 0.891 33 G HN 0.694 nan 8.290 nan 0.000 0.573 34 Q N -0.028 119.776 119.800 0.008 0.000 2.500 34 Q HA -0.064 4.270 4.340 -0.011 0.000 0.213 34 Q C 1.425 177.427 176.000 0.003 0.000 0.974 34 Q CA 1.917 57.723 55.803 0.005 0.000 0.918 34 Q CB -0.127 28.613 28.738 0.003 0.000 0.980 34 Q HN 0.645 nan 8.270 nan 0.000 0.505 35 D N 0.530 120.934 120.400 0.006 0.000 2.269 35 D HA -0.080 4.553 4.640 -0.011 0.000 0.208 35 D C 1.615 177.917 176.300 0.003 0.000 0.963 35 D CA 0.428 54.431 54.000 0.005 0.000 0.864 35 D CB 0.131 40.938 40.800 0.011 0.000 0.936 35 D HN 0.272 nan 8.370 nan 0.000 0.505 36 M N 1.455 121.059 119.600 0.006 0.000 2.255 36 M HA -0.229 4.245 4.480 -0.011 0.000 0.259 36 M C 1.826 178.122 176.300 -0.007 0.000 1.071 36 M CA 1.347 56.649 55.300 0.004 0.000 1.074 36 M CB -0.213 32.393 32.600 0.010 0.000 1.384 36 M HN 0.097 nan 8.290 nan 0.000 0.415 37 E N -0.228 119.966 120.200 -0.009 0.000 2.097 37 E HA -0.341 4.003 4.350 -0.011 0.000 0.196 37 E C 1.613 178.195 176.600 -0.031 0.000 1.000 37 E CA 1.662 58.051 56.400 -0.019 0.000 0.804 37 E CB -1.046 28.644 29.700 -0.016 0.000 0.740 37 E HN 0.835 nan 8.360 nan 0.000 0.454 38 Q N 1.748 121.532 119.800 -0.028 0.000 2.557 38 Q HA -0.148 4.185 4.340 -0.011 0.000 0.217 38 Q C 0.679 176.649 176.000 -0.051 0.000 0.978 38 Q CA 0.388 56.169 55.803 -0.037 0.000 0.950 38 Q CB -0.205 28.516 28.738 -0.028 0.000 0.991 38 Q HN 0.488 nan 8.270 nan 0.000 0.533 39 Q N 0.441 120.209 119.800 -0.053 0.000 2.230 39 Q HA 0.364 4.697 4.340 -0.011 0.000 0.253 39 Q C -1.077 174.849 176.000 -0.123 0.000 0.919 39 Q CA -0.695 55.068 55.803 -0.067 0.000 0.908 39 Q CB 1.668 30.385 28.738 -0.035 0.000 1.245 39 Q HN 0.091 nan 8.270 nan 0.000 0.437 40 V N 3.717 123.517 119.914 -0.190 0.000 2.508 40 V HA 0.100 4.214 4.120 -0.011 0.000 0.281 40 V C 0.027 175.845 176.094 -0.461 0.000 1.041 40 V CA -0.360 61.725 62.300 -0.357 0.000 1.016 40 V CB 1.121 32.651 31.823 -0.488 0.000 0.984 40 V HN 0.625 nan 8.190 nan 0.000 0.478 41 V N 6.357 126.024 119.914 -0.411 0.000 2.407 41 V HA 0.408 4.521 4.120 -0.011 0.000 0.278 41 V C -0.129 175.675 176.094 -0.483 0.000 1.037 41 V CA -0.396 61.703 62.300 -0.335 0.000 0.900 41 V CB 1.019 32.747 31.823 -0.158 0.000 0.983 41 V HN 0.603 nan 8.190 nan 0.000 0.459 42 F N 2.391 122.262 119.950 -0.131 0.000 2.379 42 F HA 0.439 4.963 4.527 -0.004 0.000 0.332 42 F C 0.916 176.644 175.800 -0.121 0.000 1.096 42 F CA -0.291 57.612 58.000 -0.160 0.000 1.105 42 F CB 1.532 40.407 39.000 -0.208 0.000 1.189 42 F HN 0.500 nan 8.300 nan 0.000 0.515 43 S N 4.468 120.200 115.700 0.054 0.000 2.410 43 S HA 0.451 4.915 4.470 -0.011 0.000 0.304 43 S C -0.605 174.017 174.600 0.036 0.000 1.095 43 S CA -0.876 57.349 58.200 0.042 0.000 1.089 43 S CB 0.652 63.866 63.200 0.023 0.000 0.968 43 S HN 0.758 nan 8.310 nan 0.000 0.480 44 M N 4.411 124.012 119.600 0.002 0.000 2.080 44 M HA 0.388 4.861 4.480 -0.011 0.000 0.350 44 M C -1.056 175.095 176.300 -0.250 0.000 1.173 44 M CA -0.119 55.102 55.300 -0.133 0.000 1.052 44 M CB 0.793 33.287 32.600 -0.177 0.000 1.577 44 M HN 0.680 nan 8.290 nan 0.000 0.455 45 S N 5.239 120.789 115.700 -0.251 0.000 2.462 45 S HA 0.496 4.959 4.470 -0.011 0.000 0.294 45 S C -0.849 173.511 174.600 -0.400 0.000 1.144 45 S CA -0.535 57.548 58.200 -0.194 0.000 1.088 45 S CB 0.509 63.725 63.200 0.027 0.000 1.009 45 S HN 0.602 nan 8.310 nan 0.000 0.484 46 F N 3.182 123.189 119.950 0.095 0.000 2.509 46 F HA 0.306 4.827 4.527 -0.010 0.000 0.350 46 F C 0.793 176.630 175.800 0.062 0.000 1.220 46 F CA -0.797 57.251 58.000 0.080 0.000 1.151 46 F CB -0.370 38.673 39.000 0.073 0.000 1.379 46 F HN 0.301 nan 8.300 nan 0.000 0.610 47 V N 0.730 120.729 119.914 0.141 0.000 3.211 47 V HA 0.475 4.589 4.120 -0.011 0.000 0.319 47 V C -0.157 175.990 176.094 0.089 0.000 1.096 47 V CA -1.320 61.034 62.300 0.090 0.000 1.029 47 V CB 1.495 33.348 31.823 0.050 0.000 1.137 47 V HN 0.681 nan 8.190 nan 0.000 0.453 48 Q N 1.270 121.104 119.800 0.056 0.000 2.297 48 Q HA 0.640 4.973 4.340 -0.011 0.000 0.267 48 Q C -0.022 175.998 176.000 0.033 0.000 1.006 48 Q CA 0.405 56.233 55.803 0.042 0.000 0.896 48 Q CB 0.771 29.524 28.738 0.025 0.000 1.186 48 Q HN 1.497 nan 8.270 nan 0.000 0.392 49 G N 2.189 111.010 108.800 0.035 0.000 2.341 49 G HA2 0.129 4.082 3.960 -0.011 0.000 0.299 49 G HA3 0.129 4.082 3.960 -0.011 0.000 0.299 49 G C -1.631 173.285 174.900 0.026 0.000 1.274 49 G CA -1.042 44.072 45.100 0.023 0.000 0.853 49 G HN 0.617 nan 8.290 nan 0.000 0.493 50 E N 0.817 121.029 120.200 0.020 0.000 2.104 50 E HA 0.377 4.721 4.350 -0.011 0.000 0.278 50 E C -0.039 176.582 176.600 0.035 0.000 1.127 50 E CA 0.006 56.419 56.400 0.022 0.000 0.897 50 E CB 0.672 30.380 29.700 0.014 0.000 1.043 50 E HN 0.499 nan 8.360 nan 0.000 0.410 51 E N 2.640 122.863 120.200 0.037 0.000 2.171 51 E HA 0.437 4.781 4.350 -0.011 0.000 0.271 51 E C -0.904 175.718 176.600 0.036 0.000 0.916 51 E CA -0.760 55.667 56.400 0.046 0.000 0.774 51 E CB 1.706 31.442 29.700 0.060 0.000 1.128 51 E HN 0.282 nan 8.360 nan 0.000 0.403 52 S N 2.771 118.493 115.700 0.037 0.000 2.751 52 S HA 0.319 4.783 4.470 -0.011 0.000 0.310 52 S C 0.389 175.008 174.600 0.032 0.000 1.128 52 S CA -0.674 57.544 58.200 0.030 0.000 0.931 52 S CB 1.177 64.394 63.200 0.028 0.000 1.177 52 S HN 0.634 nan 8.310 nan 0.000 0.530 53 N N 1.223 119.938 118.700 0.026 0.000 2.188 53 N HA -0.029 4.704 4.740 -0.011 0.000 0.184 53 N C 0.700 176.227 175.510 0.029 0.000 1.018 53 N CA 1.383 54.448 53.050 0.025 0.000 0.858 53 N CB -0.522 37.976 38.487 0.018 0.000 0.989 53 N HN 0.615 nan 8.380 nan 0.000 0.426 54 D N -0.202 120.214 120.400 0.026 0.000 2.289 54 D HA 0.091 4.725 4.640 -0.011 0.000 0.207 54 D C 0.088 176.404 176.300 0.028 0.000 0.966 54 D CA 0.970 54.984 54.000 0.024 0.000 0.868 54 D CB 0.418 41.230 40.800 0.021 0.000 0.943 54 D HN 0.041 nan 8.370 nan 0.000 0.514 55 K N 0.718 121.140 120.400 0.037 0.000 2.545 55 K HA 0.343 4.656 4.320 -0.011 0.000 0.252 55 K C -1.447 175.191 176.600 0.064 0.000 0.948 55 K CA -0.550 55.764 56.287 0.045 0.000 0.827 55 K CB 1.549 34.075 32.500 0.043 0.000 1.128 55 K HN -0.141 nan 8.250 nan 0.000 0.429 56 I N 5.306 125.927 120.570 0.085 0.000 2.436 56 I HA 0.347 4.510 4.170 -0.011 0.000 0.289 56 I C -2.434 173.771 176.117 0.145 0.000 1.010 56 I CA -2.770 58.611 61.300 0.135 0.000 1.098 56 I CB 1.460 39.580 38.000 0.201 0.000 1.266 56 I HN 0.374 nan 8.210 nan 0.000 0.434 57 P HA 0.282 nan 4.420 nan 0.000 0.281 57 P C -0.596 176.774 177.300 0.118 0.000 1.252 57 P CA -0.111 63.060 63.100 0.118 0.000 0.778 57 P CB 1.583 33.334 31.700 0.085 0.000 0.895 58 V N 0.169 120.148 119.914 0.109 0.000 3.040 58 V HA 0.944 5.057 4.120 -0.011 0.000 0.312 58 V C -0.677 175.479 176.094 0.103 0.000 1.115 58 V CA -1.515 60.784 62.300 -0.002 0.000 0.998 58 V CB 1.770 33.551 31.823 -0.069 0.000 1.042 58 V HN 0.611 nan 8.190 nan 0.000 0.433 59 A N 2.914 125.765 122.820 0.052 0.000 2.325 59 A HA 0.907 5.221 4.320 -0.011 0.000 0.333 59 A C -0.740 176.926 177.584 0.136 0.000 1.155 59 A CA -0.749 51.394 52.037 0.176 0.000 0.814 59 A CB 1.105 20.183 19.000 0.130 0.000 1.206 59 A HN 1.034 nan 8.150 nan 0.000 0.482 60 L N 2.666 124.006 121.223 0.195 0.000 2.301 60 L HA 0.538 4.872 4.340 -0.011 0.000 0.278 60 L C 0.779 177.726 176.870 0.128 0.000 1.022 60 L CA -0.113 54.723 54.840 -0.007 0.000 0.854 60 L CB 1.421 43.222 42.059 -0.431 0.000 1.226 60 L HN 0.846 nan 8.230 nan 0.000 0.429 61 G N 3.037 111.836 108.800 -0.001 0.000 2.491 61 G HA2 0.704 4.658 3.960 -0.011 0.000 0.327 61 G HA3 0.704 4.658 3.960 -0.011 0.000 0.327 61 G C -0.514 174.269 174.900 -0.195 0.000 1.189 61 G CA -0.728 44.083 45.100 -0.483 0.000 0.956 61 G HN 0.272 nan 8.290 nan 0.000 0.491 62 L N 0.885 121.909 121.223 -0.332 0.000 2.379 62 L HA 0.276 4.609 4.340 -0.011 0.000 0.269 62 L C 1.833 178.552 176.870 -0.252 0.000 1.084 62 L CA -0.844 53.809 54.840 -0.311 0.000 0.802 62 L CB 1.584 43.450 42.059 -0.321 0.000 1.175 62 L HN 0.679 nan 8.230 nan 0.000 0.448 63 K N 1.564 121.837 120.400 -0.212 0.000 2.001 63 K HA -0.204 4.110 4.320 -0.011 0.000 0.223 63 K C 0.386 176.919 176.600 -0.111 0.000 1.055 63 K CA 2.043 58.251 56.287 -0.132 0.000 0.965 63 K CB 0.175 32.608 32.500 -0.112 0.000 0.730 63 K HN 0.597 nan 8.250 nan 0.000 0.449 64 E N 0.195 120.327 120.200 -0.113 0.000 3.646 64 E HA 0.160 4.504 4.350 -0.011 0.000 0.211 64 E C -1.435 175.109 176.600 -0.093 0.000 1.034 64 E CA -0.156 56.195 56.400 -0.082 0.000 1.341 64 E CB 0.787 30.454 29.700 -0.055 0.000 1.202 64 E HN 0.094 nan 8.360 nan 0.000 0.447 65 K N 0.939 121.260 120.400 -0.132 0.000 2.316 65 K HA 0.303 4.617 4.320 -0.011 0.000 0.251 65 K C -0.442 176.067 176.600 -0.151 0.000 0.934 65 K CA -1.068 55.138 56.287 -0.135 0.000 0.802 65 K CB 1.337 33.737 32.500 -0.167 0.000 1.171 65 K HN 0.088 nan 8.250 nan 0.000 0.426 66 N N 3.843 122.490 118.700 -0.088 0.000 3.245 66 N HA 0.095 4.829 4.740 -0.011 0.000 0.296 66 N C -0.871 174.600 175.510 -0.066 0.000 1.254 66 N CA -0.030 52.987 53.050 -0.055 0.000 1.190 66 N CB -0.190 38.309 38.487 0.021 0.000 1.460 66 N HN 0.428 nan 8.380 nan 0.000 0.538 67 L N 1.541 122.650 121.223 -0.190 0.000 2.404 67 L HA 0.423 4.757 4.340 -0.011 0.000 0.272 67 L C -1.282 175.417 176.870 -0.285 0.000 0.980 67 L CA -0.857 53.908 54.840 -0.126 0.000 0.836 67 L CB 1.240 43.225 42.059 -0.123 0.000 1.238 67 L HN 0.134 nan 8.230 nan 0.000 0.408 68 Y N 2.844 123.147 120.300 0.005 0.000 2.446 68 Y HA 0.484 5.030 4.550 -0.007 0.000 0.345 68 Y C -0.030 176.003 175.900 0.222 0.000 0.984 68 Y CA -0.679 57.447 58.100 0.043 0.000 1.058 68 Y CB 2.105 40.436 38.460 -0.215 0.000 1.220 68 Y HN 0.330 nan 8.280 nan 0.000 0.455 69 L N 3.844 125.306 121.223 0.398 0.000 2.410 69 L HA 0.320 4.654 4.340 -0.011 0.000 0.273 69 L C 0.008 177.208 176.870 0.551 0.000 1.144 69 L CA 0.030 55.109 54.840 0.399 0.000 0.863 69 L CB 0.164 42.379 42.059 0.259 0.000 1.140 69 L HN 0.679 nan 8.230 nan 0.000 0.463 70 S N 1.552 117.464 115.700 0.354 0.000 2.599 70 S HA 0.615 5.079 4.470 -0.011 0.000 0.294 70 S C -0.736 173.901 174.600 0.062 0.000 1.094 70 S CA -0.981 57.269 58.200 0.083 0.000 0.931 70 S CB 1.767 64.815 63.200 -0.253 0.000 1.093 70 S HN 0.550 nan 8.310 nan 0.000 0.488 71 C N 1.983 121.233 119.300 -0.084 0.000 2.273 71 C HA 0.886 5.340 4.460 -0.011 0.000 0.328 71 C C 0.050 175.027 174.990 -0.023 0.000 1.275 71 C CA -0.533 58.483 59.018 -0.004 0.000 1.704 71 C CB -0.254 27.491 27.740 0.009 0.000 2.326 71 C HN 0.747 nan 8.230 nan 0.000 0.517 72 V N 4.087 124.073 119.914 0.121 0.000 3.012 72 V HA 0.437 4.550 4.120 -0.011 0.000 0.307 72 V C -0.683 175.475 176.094 0.108 0.000 1.166 72 V CA -0.549 61.804 62.300 0.088 0.000 0.974 72 V CB 2.332 34.145 31.823 -0.017 0.000 1.040 72 V HN 0.801 nan 8.190 nan 0.000 0.428 73 L N 4.681 125.956 121.223 0.087 0.000 2.361 73 L HA 0.455 4.789 4.340 -0.011 0.000 0.278 73 L C 0.147 176.982 176.870 -0.057 0.000 1.113 73 L CA 0.186 55.003 54.840 -0.037 0.000 0.849 73 L CB 0.495 42.559 42.059 0.007 0.000 1.155 73 L HN 0.518 nan 8.230 nan 0.000 0.452 74 K N 3.867 124.214 120.400 -0.089 0.000 2.865 74 K HA 0.216 4.529 4.320 -0.011 0.000 0.215 74 K C -1.305 175.258 176.600 -0.060 0.000 1.120 74 K CA -0.398 55.855 56.287 -0.057 0.000 1.037 74 K CB 0.778 33.256 32.500 -0.037 0.000 1.233 74 K HN 0.599 nan 8.250 nan 0.000 0.577 75 D N 1.639 122.004 120.400 -0.057 0.000 2.957 75 D HA -0.107 4.527 4.640 -0.011 0.000 0.219 75 D C -0.889 175.371 176.300 -0.066 0.000 1.068 75 D CA 0.847 54.817 54.000 -0.050 0.000 0.799 75 D CB -0.773 40.006 40.800 -0.034 0.000 1.078 75 D HN 0.744 nan 8.370 nan 0.000 0.443 76 D N -1.203 119.146 120.400 -0.085 0.000 2.837 76 D HA -0.228 4.405 4.640 -0.011 0.000 0.230 76 D C -0.065 176.134 176.300 -0.168 0.000 1.152 76 D CA 1.005 54.942 54.000 -0.105 0.000 0.736 76 D CB -0.446 40.316 40.800 -0.063 0.000 1.084 76 D HN 0.466 nan 8.370 nan 0.000 0.429 77 K N 0.140 120.403 120.400 -0.228 0.000 2.443 77 K HA 0.387 4.700 4.320 -0.011 0.000 0.252 77 K C -2.777 173.484 176.600 -0.566 0.000 0.933 77 K CA -1.768 54.314 56.287 -0.341 0.000 0.792 77 K CB 2.707 35.117 32.500 -0.150 0.000 1.185 77 K HN -0.252 nan 8.250 nan 0.000 0.425 78 P HA 0.028 nan 4.420 nan 0.000 0.264 78 P C -0.961 176.073 177.300 -0.442 0.000 1.193 78 P CA 0.340 62.726 63.100 -1.190 0.000 0.763 78 P CB 0.586 30.987 31.700 -2.166 0.000 0.810 79 T N 3.479 117.944 114.554 -0.149 0.000 2.912 79 T HA 0.421 4.765 4.350 -0.011 0.000 0.299 79 T C -0.835 173.933 174.700 0.114 0.000 1.052 79 T CA -0.476 61.641 62.100 0.029 0.000 0.996 79 T CB 0.877 69.750 68.868 0.009 0.000 1.070 79 T HN 0.113 nan 8.240 nan 0.000 0.465 80 L N 4.550 125.877 121.223 0.174 0.000 2.265 80 L HA 0.529 4.863 4.340 -0.011 0.000 0.288 80 L C -0.080 176.887 176.870 0.161 0.000 1.058 80 L CA 0.174 55.132 54.840 0.196 0.000 0.809 80 L CB 0.486 42.680 42.059 0.225 0.000 1.179 80 L HN 0.724 nan 8.230 nan 0.000 0.429 81 Q N 4.222 124.114 119.800 0.153 0.000 2.484 81 Q HA 0.551 4.884 4.340 -0.011 0.000 0.285 81 Q C -1.521 174.594 176.000 0.192 0.000 1.097 81 Q CA -1.134 54.757 55.803 0.147 0.000 0.802 81 Q CB 1.867 30.661 28.738 0.094 0.000 1.444 81 Q HN 0.374 nan 8.270 nan 0.000 0.429 82 L N 1.696 123.054 121.223 0.225 0.000 2.276 82 L HA 0.402 4.736 4.340 -0.011 0.000 0.286 82 L C -0.227 176.835 176.870 0.321 0.000 1.061 82 L CA 0.276 55.279 54.840 0.270 0.000 0.807 82 L CB 0.986 43.201 42.059 0.260 0.000 1.177 82 L HN 0.868 nan 8.230 nan 0.000 0.429 83 E N 1.655 122.038 120.200 0.305 0.000 2.158 83 E HA 0.249 4.593 4.350 -0.011 0.000 0.271 83 E C -0.651 176.099 176.600 0.250 0.000 0.911 83 E CA -0.455 56.109 56.400 0.274 0.000 0.767 83 E CB 1.630 31.545 29.700 0.358 0.000 1.120 83 E HN 0.505 nan 8.360 nan 0.000 0.405 84 S N 1.845 117.679 115.700 0.223 0.000 2.537 84 S HA 0.138 4.601 4.470 -0.011 0.000 0.286 84 S C -0.110 174.529 174.600 0.066 0.000 1.299 84 S CA -0.511 57.782 58.200 0.154 0.000 1.067 84 S CB 0.527 63.823 63.200 0.160 0.000 0.864 84 S HN 0.408 nan 8.310 nan 0.000 0.494 85 V N 1.215 121.125 119.914 -0.007 0.000 2.960 85 V HA 0.548 4.662 4.120 -0.011 0.000 0.315 85 V C -0.121 175.978 176.094 0.008 0.000 1.087 85 V CA -1.272 60.944 62.300 -0.142 0.000 0.982 85 V CB 1.805 33.208 31.823 -0.700 0.000 1.039 85 V HN 0.705 nan 8.190 nan 0.000 0.437 86 D N 4.124 124.587 120.400 0.105 0.000 2.451 86 D HA 0.131 4.765 4.640 -0.011 0.000 0.254 86 D C -1.590 174.837 176.300 0.211 0.000 1.204 86 D CA -0.968 53.133 54.000 0.168 0.000 0.896 86 D CB 1.817 42.732 40.800 0.192 0.000 1.136 86 D HN 0.572 nan 8.370 nan 0.000 0.499 87 P HA -0.014 nan 4.420 nan 0.000 0.245 87 P C 0.784 178.154 177.300 0.117 0.000 1.212 87 P CA 0.350 63.527 63.100 0.128 0.000 0.774 87 P CB 0.450 32.195 31.700 0.074 0.000 0.999 88 K N -0.407 120.054 120.400 0.102 0.000 2.323 88 K HA 0.112 4.425 4.320 -0.011 0.000 0.197 88 K C 0.937 177.561 176.600 0.039 0.000 1.043 88 K CA 0.430 56.754 56.287 0.061 0.000 0.997 88 K CB 0.132 32.656 32.500 0.040 0.000 0.807 88 K HN 0.096 nan 8.250 nan 0.000 0.497 89 N N -0.322 118.412 118.700 0.056 0.000 2.236 89 N HA 0.041 4.775 4.740 -0.011 0.000 0.196 89 N C -0.697 174.611 175.510 -0.337 0.000 1.114 89 N CA 0.292 53.275 53.050 -0.113 0.000 0.859 89 N CB 0.489 38.895 38.487 -0.135 0.000 0.982 89 N HN 0.071 nan 8.380 nan 0.000 0.493 90 Y N 0.441 120.726 120.300 -0.025 0.000 2.492 90 Y HA 0.431 4.975 4.550 -0.009 0.000 0.346 90 Y C -2.036 173.886 175.900 0.035 0.000 0.997 90 Y CA -1.801 56.267 58.100 -0.053 0.000 1.025 90 Y CB 1.989 40.401 38.460 -0.079 0.000 1.263 90 Y HN -0.091 nan 8.280 nan 0.000 0.454 91 P HA 0.428 nan 4.420 nan 0.000 0.281 91 P C -1.395 175.873 177.300 -0.053 0.000 1.264 91 P CA -0.764 62.401 63.100 0.109 0.000 0.824 91 P CB 1.613 33.417 31.700 0.174 0.000 1.092 92 K N 0.266 120.593 120.400 -0.122 0.000 2.340 92 K HA 0.277 4.591 4.320 -0.011 0.000 0.244 92 K C 0.884 177.452 176.600 -0.055 0.000 0.973 92 K CA -0.827 55.376 56.287 -0.140 0.000 0.828 92 K CB 2.432 34.785 32.500 -0.244 0.000 1.226 92 K HN 0.294 nan 8.250 nan 0.000 0.437 93 K N 1.404 121.785 120.400 -0.032 0.000 2.025 93 K HA -0.088 4.226 4.320 -0.011 0.000 0.207 93 K C 0.536 177.132 176.600 -0.006 0.000 1.049 93 K CA 1.484 57.772 56.287 0.003 0.000 0.933 93 K CB 0.210 32.718 32.500 0.013 0.000 0.714 93 K HN 0.310 nan 8.250 nan 0.000 0.438 94 K N 2.120 122.502 120.400 -0.030 0.000 2.265 94 K HA 0.104 4.417 4.320 -0.011 0.000 0.242 94 K C -0.465 176.120 176.600 -0.024 0.000 1.137 94 K CA -0.375 55.899 56.287 -0.022 0.000 1.082 94 K CB 0.255 32.739 32.500 -0.028 0.000 1.731 94 K HN 0.060 nan 8.250 nan 0.000 0.392 95 M N 1.985 121.585 119.600 0.000 0.000 2.226 95 M HA 0.086 4.559 4.480 -0.011 0.000 0.324 95 M C 0.257 176.620 176.300 0.105 0.000 1.112 95 M CA 0.100 55.434 55.300 0.057 0.000 1.176 95 M CB 0.467 33.103 32.600 0.060 0.000 1.430 95 M HN 0.361 nan 8.290 nan 0.000 0.462 96 E N 1.015 121.350 120.200 0.225 0.000 2.415 96 E HA 0.009 4.352 4.350 -0.011 0.000 0.262 96 E C 0.734 177.338 176.600 0.007 0.000 1.038 96 E CA 0.261 56.732 56.400 0.117 0.000 0.921 96 E CB 0.579 30.369 29.700 0.150 0.000 0.950 96 E HN 0.410 nan 8.360 nan 0.000 0.438 97 K N 2.552 122.891 120.400 -0.102 0.000 2.113 97 K HA -0.251 4.063 4.320 -0.011 0.000 0.208 97 K C 1.836 178.260 176.600 -0.293 0.000 1.047 97 K CA 1.597 57.777 56.287 -0.179 0.000 0.928 97 K CB 0.022 32.407 32.500 -0.192 0.000 0.716 97 K HN 0.466 nan 8.250 nan 0.000 0.446 98 R N -0.555 119.712 120.500 -0.389 0.000 2.152 98 R HA -0.126 4.207 4.340 -0.011 0.000 0.232 98 R C 1.164 177.157 176.300 -0.511 0.000 1.117 98 R CA 1.364 57.157 56.100 -0.512 0.000 0.981 98 R CB -0.457 29.508 30.300 -0.559 0.000 0.870 98 R HN 0.100 nan 8.270 nan 0.000 0.451 99 F N 1.306 121.131 119.950 -0.209 0.000 2.773 99 F HA 0.236 4.755 4.527 -0.013 0.000 0.304 99 F C 0.289 175.944 175.800 -0.242 0.000 1.129 99 F CA -0.326 57.579 58.000 -0.158 0.000 1.378 99 F CB 0.539 39.482 39.000 -0.097 0.000 1.095 99 F HN -0.233 nan 8.300 nan 0.000 0.565 100 V N 0.830 120.588 119.914 -0.260 0.000 2.435 100 V HA 0.307 4.421 4.120 -0.011 0.000 0.290 100 V C -0.413 175.366 176.094 -0.526 0.000 1.030 100 V CA -0.871 61.303 62.300 -0.210 0.000 0.881 100 V CB 1.185 32.946 31.823 -0.103 0.000 0.983 100 V HN -0.095 nan 8.190 nan 0.000 0.445 101 F N 2.039 122.020 119.950 0.052 0.000 2.469 101 F HA 0.472 4.993 4.527 -0.009 0.000 0.332 101 F C 0.564 176.416 175.800 0.087 0.000 1.103 101 F CA -0.752 57.299 58.000 0.084 0.000 0.979 101 F CB 1.232 40.331 39.000 0.164 0.000 1.137 101 F HN 0.420 nan 8.300 nan 0.000 0.463 102 N N 2.398 121.229 118.700 0.218 0.000 2.406 102 N HA 0.122 4.855 4.740 -0.011 0.000 0.251 102 N C -0.690 174.887 175.510 0.112 0.000 1.069 102 N CA -0.684 52.449 53.050 0.138 0.000 0.947 102 N CB 0.842 39.375 38.487 0.076 0.000 1.111 102 N HN 0.475 nan 8.380 nan 0.000 0.497 103 K N 3.715 124.152 120.400 0.062 0.000 2.349 103 K HA 0.218 4.532 4.320 -0.011 0.000 0.289 103 K C -0.947 175.584 176.600 -0.115 0.000 1.064 103 K CA -0.086 56.098 56.287 -0.172 0.000 0.947 103 K CB 0.303 32.761 32.500 -0.070 0.000 1.007 103 K HN 0.499 nan 8.250 nan 0.000 0.478 104 I N 4.711 125.175 120.570 -0.177 0.000 2.410 104 I HA 0.137 4.300 4.170 -0.011 0.000 0.286 104 I C -0.516 175.546 176.117 -0.093 0.000 1.009 104 I CA -0.619 60.638 61.300 -0.073 0.000 1.111 104 I CB 1.821 39.820 38.000 -0.002 0.000 1.262 104 I HN 0.522 nan 8.210 nan 0.000 0.443 105 E N 7.305 127.478 120.200 -0.046 0.000 2.152 105 E HA 0.454 4.797 4.350 -0.011 0.000 0.285 105 E C -0.517 176.072 176.600 -0.018 0.000 1.043 105 E CA -0.068 56.314 56.400 -0.030 0.000 0.839 105 E CB 1.469 31.168 29.700 -0.002 0.000 1.069 105 E HN 0.496 nan 8.360 nan 0.000 0.399 106 I N 3.806 124.361 120.570 -0.024 0.000 2.796 106 I HA 0.130 4.293 4.170 -0.011 0.000 0.279 106 I C -0.830 175.275 176.117 -0.019 0.000 1.289 106 I CA -0.397 60.891 61.300 -0.020 0.000 1.021 106 I CB 0.344 38.326 38.000 -0.030 0.000 1.414 106 I HN 0.537 nan 8.210 nan 0.000 0.562 107 N N 3.608 122.302 118.700 -0.010 0.000 2.792 107 N HA -0.182 4.551 4.740 -0.011 0.000 0.258 107 N C 0.263 175.772 175.510 -0.001 0.000 1.118 107 N CA 0.501 53.547 53.050 -0.005 0.000 0.672 107 N CB -0.899 37.582 38.487 -0.009 0.000 0.913 107 N HN 0.671 nan 8.380 nan 0.000 0.562 108 N N -2.023 116.682 118.700 0.008 0.000 2.857 108 N HA -0.251 4.482 4.740 -0.011 0.000 0.242 108 N C -0.713 174.806 175.510 0.014 0.000 0.983 108 N CA 1.978 55.038 53.050 0.017 0.000 0.934 108 N CB -0.420 38.080 38.487 0.022 0.000 1.115 108 N HN 0.708 nan 8.380 nan 0.000 0.593 109 K N 0.065 120.465 120.400 -0.001 0.000 2.166 109 K HA 0.615 4.928 4.320 -0.011 0.000 0.245 109 K C -0.177 176.413 176.600 -0.017 0.000 0.967 109 K CA -0.656 55.630 56.287 -0.002 0.000 0.863 109 K CB 1.514 34.002 32.500 -0.020 0.000 1.107 109 K HN -0.029 nan 8.250 nan 0.000 0.436 110 L N 1.767 122.986 121.223 -0.008 0.000 2.325 110 L HA 0.430 4.764 4.340 -0.011 0.000 0.278 110 L C -0.309 176.505 176.870 -0.093 0.000 1.023 110 L CA -0.697 54.063 54.840 -0.134 0.000 0.811 110 L CB 1.633 43.546 42.059 -0.244 0.000 1.249 110 L HN 0.557 nan 8.230 nan 0.000 0.431 111 E N 1.876 121.948 120.200 -0.214 0.000 2.212 111 E HA 0.483 4.826 4.350 -0.011 0.000 0.268 111 E C -1.560 174.834 176.600 -0.343 0.000 0.902 111 E CA -0.530 55.822 56.400 -0.079 0.000 0.779 111 E CB 2.210 31.941 29.700 0.050 0.000 1.172 111 E HN 0.270 nan 8.360 nan 0.000 0.409 112 F N 1.669 121.728 119.950 0.182 0.000 2.325 112 F HA 0.211 4.733 4.527 -0.008 0.000 0.369 112 F C 0.498 176.442 175.800 0.240 0.000 1.095 112 F CA -0.594 57.466 58.000 0.101 0.000 1.082 112 F CB 1.077 39.928 39.000 -0.249 0.000 1.289 112 F HN 0.304 nan 8.300 nan 0.000 0.462 113 E N 1.851 122.211 120.200 0.267 0.000 2.283 113 E HA 0.163 4.507 4.350 -0.011 0.000 0.278 113 E C -0.215 176.475 176.600 0.149 0.000 1.027 113 E CA -0.335 56.044 56.400 -0.034 0.000 0.843 113 E CB 1.300 30.899 29.700 -0.168 0.000 1.062 113 E HN 0.489 nan 8.360 nan 0.000 0.401 114 S N 3.158 118.908 115.700 0.084 0.000 2.510 114 S HA 0.175 4.638 4.470 -0.011 0.000 0.279 114 S C 0.994 175.510 174.600 -0.140 0.000 1.284 114 S CA 0.158 58.303 58.200 -0.091 0.000 1.059 114 S CB 1.188 64.377 63.200 -0.018 0.000 0.901 114 S HN 0.592 nan 8.310 nan 0.000 0.491 115 A N 3.986 126.677 122.820 -0.214 0.000 2.024 115 A HA -0.115 4.198 4.320 -0.011 0.000 0.220 115 A C 2.098 179.544 177.584 -0.231 0.000 1.164 115 A CA 1.887 53.821 52.037 -0.171 0.000 0.643 115 A CB -0.716 18.186 19.000 -0.164 0.000 0.806 115 A HN 0.908 nan 8.150 nan 0.000 0.451 116 Q N -1.783 117.795 119.800 -0.371 0.000 2.204 116 Q HA 0.101 4.434 4.340 -0.011 0.000 0.198 116 Q C -0.643 174.878 176.000 -0.800 0.000 0.946 116 Q CA 0.806 56.243 55.803 -0.609 0.000 0.859 116 Q CB 0.067 28.328 28.738 -0.795 0.000 0.946 116 Q HN 0.441 nan 8.270 nan 0.000 0.474 117 F N 1.575 121.442 119.950 -0.139 0.000 2.359 117 F HA 0.468 4.988 4.527 -0.012 0.000 0.369 117 F C -2.229 173.601 175.800 0.051 0.000 1.084 117 F CA -3.261 54.674 58.000 -0.108 0.000 1.096 117 F CB 1.336 40.143 39.000 -0.323 0.000 1.335 117 F HN -0.074 nan 8.300 nan 0.000 0.457 118 P HA 0.126 nan 4.420 nan 0.000 0.267 118 P C -0.187 177.257 177.300 0.240 0.000 1.205 118 P CA 0.432 63.619 63.100 0.145 0.000 0.765 118 P CB 0.301 32.064 31.700 0.105 0.000 0.828 119 N N -0.837 117.899 118.700 0.061 0.000 2.850 119 N HA -0.177 4.557 4.740 -0.011 0.000 0.249 119 N C -1.152 174.298 175.510 -0.100 0.000 1.060 119 N CA 0.389 53.426 53.050 -0.021 0.000 0.825 119 N CB -1.498 37.053 38.487 0.107 0.000 1.132 119 N HN 0.442 nan 8.380 nan 0.000 0.564 120 W N 0.805 122.002 121.300 -0.172 0.000 2.390 120 W HA 0.578 5.231 4.660 -0.013 0.000 0.312 120 W C -0.048 176.314 176.519 -0.262 0.000 1.123 120 W CA -0.171 57.133 57.345 -0.070 0.000 1.202 120 W CB 0.362 29.871 29.460 0.082 0.000 1.251 120 W HN -0.034 nan 8.180 nan 0.000 0.511 121 Y N 2.730 123.195 120.300 0.275 0.000 2.462 121 Y HA 0.439 4.982 4.550 -0.012 0.000 0.346 121 Y C 0.500 176.501 175.900 0.169 0.000 0.976 121 Y CA -1.425 56.802 58.100 0.212 0.000 1.044 121 Y CB 1.205 39.726 38.460 0.102 0.000 1.230 121 Y HN 0.081 nan 8.280 nan 0.000 0.455 122 I N 3.088 123.832 120.570 0.290 0.000 2.752 122 I HA -0.044 4.119 4.170 -0.011 0.000 0.286 122 I C -0.129 176.059 176.117 0.119 0.000 1.180 122 I CA 1.080 62.431 61.300 0.084 0.000 1.404 122 I CB -0.123 37.771 38.000 -0.177 0.000 1.389 122 I HN 0.527 nan 8.210 nan 0.000 0.549 123 S N 3.858 119.454 115.700 -0.174 0.000 2.568 123 S HA 0.654 5.117 4.470 -0.011 0.000 0.293 123 S C -0.058 174.263 174.600 -0.466 0.000 1.089 123 S CA -0.817 57.149 58.200 -0.390 0.000 0.945 123 S CB 2.159 64.871 63.200 -0.813 0.000 1.077 123 S HN 0.744 nan 8.310 nan 0.000 0.485 124 T N -0.962 113.479 114.554 -0.190 0.000 2.942 124 T HA 0.680 5.023 4.350 -0.011 0.000 0.289 124 T C -0.072 174.733 174.700 0.175 0.000 1.044 124 T CA -0.722 61.383 62.100 0.009 0.000 1.023 124 T CB 1.217 70.111 68.868 0.044 0.000 1.123 124 T HN 0.344 nan 8.240 nan 0.000 0.512 125 S N 1.037 116.937 115.700 0.332 0.000 2.576 125 S HA 0.114 4.577 4.470 -0.011 0.000 0.276 125 S C 1.338 176.003 174.600 0.107 0.000 1.339 125 S CA -0.544 57.799 58.200 0.239 0.000 1.039 125 S CB 1.131 64.450 63.200 0.198 0.000 0.902 125 S HN 0.891 nan 8.310 nan 0.000 0.516 126 Q N 1.584 121.435 119.800 0.085 0.000 2.124 126 Q HA 0.012 4.345 4.340 -0.011 0.000 0.202 126 Q C 0.694 176.735 176.000 0.070 0.000 0.977 126 Q CA 1.181 57.019 55.803 0.059 0.000 0.850 126 Q CB -0.132 28.634 28.738 0.047 0.000 0.901 126 Q HN 0.845 nan 8.270 nan 0.000 0.429 127 A N 1.039 123.900 122.820 0.068 0.000 2.371 127 A HA 0.118 4.432 4.320 -0.011 0.000 0.257 127 A C -0.289 177.337 177.584 0.071 0.000 1.089 127 A CA -0.586 51.492 52.037 0.069 0.000 0.794 127 A CB 0.261 19.291 19.000 0.050 0.000 1.029 127 A HN 0.240 nan 8.150 nan 0.000 0.488 128 E N 1.590 121.841 120.200 0.084 0.000 2.604 128 E HA -0.138 4.205 4.350 -0.011 0.000 0.267 128 E C 0.442 177.076 176.600 0.056 0.000 0.970 128 E CA 0.722 57.168 56.400 0.078 0.000 0.956 128 E CB -0.032 29.720 29.700 0.086 0.000 0.939 128 E HN 0.753 nan 8.360 nan 0.000 0.465 129 N N 0.522 119.251 118.700 0.048 0.000 2.800 129 N HA -0.178 4.555 4.740 -0.011 0.000 0.250 129 N C -0.512 175.028 175.510 0.050 0.000 1.078 129 N CA 0.608 53.684 53.050 0.044 0.000 0.804 129 N CB -0.315 38.196 38.487 0.039 0.000 1.135 129 N HN 0.326 nan 8.380 nan 0.000 0.565 130 M N 0.296 119.934 119.600 0.064 0.000 2.444 130 M HA 0.437 4.911 4.480 -0.011 0.000 0.319 130 M C -2.110 174.261 176.300 0.118 0.000 1.183 130 M CA -1.644 53.702 55.300 0.078 0.000 1.032 130 M CB 0.016 32.664 32.600 0.080 0.000 1.569 130 M HN -0.178 nan 8.290 nan 0.000 0.468 131 P HA 0.221 nan 4.420 nan 0.000 0.275 131 P C -0.572 176.912 177.300 0.308 0.000 1.228 131 P CA -0.516 62.690 63.100 0.176 0.000 0.786 131 P CB 0.346 32.135 31.700 0.148 0.000 0.927 132 V N 3.677 123.737 119.914 0.243 0.000 2.585 132 V HA 0.136 4.250 4.120 -0.011 0.000 0.296 132 V C 0.377 176.659 176.094 0.313 0.000 1.035 132 V CA 0.670 63.105 62.300 0.225 0.000 1.084 132 V CB -1.369 30.520 31.823 0.111 0.000 0.953 132 V HN 0.468 nan 8.190 nan 0.000 0.483 133 F N 3.162 123.191 119.950 0.132 0.000 2.620 133 F HA 0.789 5.307 4.527 -0.015 0.000 0.320 133 F C -0.914 175.011 175.800 0.209 0.000 1.069 133 F CA -1.768 56.324 58.000 0.153 0.000 0.953 133 F CB 1.343 40.428 39.000 0.142 0.000 1.322 133 F HN 0.213 nan 8.300 nan 0.000 0.479 134 L N 2.214 123.668 121.223 0.386 0.000 2.315 134 L HA 0.650 4.984 4.340 -0.011 0.000 0.283 134 L C 0.150 177.401 176.870 0.635 0.000 1.089 134 L CA 0.101 55.204 54.840 0.438 0.000 0.833 134 L CB 0.400 42.723 42.059 0.440 0.000 1.170 134 L HN 0.890 nan 8.230 nan 0.000 0.442 135 G N 2.138 111.172 108.800 0.390 0.000 2.482 135 G HA2 0.516 4.470 3.960 -0.011 0.000 0.317 135 G HA3 0.516 4.470 3.960 -0.011 0.000 0.317 135 G C 0.307 175.083 174.900 -0.208 0.000 1.241 135 G CA -0.150 45.077 45.100 0.211 0.000 0.967 135 G HN 0.716 nan 8.290 nan 0.000 0.482 136 G N -0.703 107.616 108.800 -0.801 0.000 3.159 136 G HA2 0.342 4.296 3.960 -0.011 0.000 0.232 136 G HA3 0.342 4.296 3.960 -0.011 0.000 0.232 136 G C 0.594 175.202 174.900 -0.486 0.000 1.116 136 G CA 0.803 45.131 45.100 -1.286 0.000 0.767 136 G HN 0.987 nan 8.290 nan 0.000 0.547 137 T N -0.405 113.998 114.554 -0.251 0.000 2.977 137 T HA 0.463 4.806 4.350 -0.011 0.000 0.346 137 T C -0.509 174.136 174.700 -0.092 0.000 1.140 137 T CA -0.693 61.328 62.100 -0.132 0.000 1.040 137 T CB 0.745 69.552 68.868 -0.101 0.000 1.046 137 T HN -0.000 nan 8.240 nan 0.000 0.494 138 K N 2.870 123.203 120.400 -0.112 0.000 2.349 138 K HA 0.553 4.866 4.320 -0.011 0.000 0.289 138 K C 0.387 176.923 176.600 -0.105 0.000 1.064 138 K CA -0.143 56.047 56.287 -0.163 0.000 0.947 138 K CB 0.920 33.267 32.500 -0.255 0.000 1.007 138 K HN 0.912 nan 8.250 nan 0.000 0.478 139 G N 1.805 110.552 108.800 -0.089 0.000 2.482 139 G HA2 0.247 4.200 3.960 -0.011 0.000 0.201 139 G HA3 0.247 4.200 3.960 -0.011 0.000 0.201 139 G C 0.212 175.086 174.900 -0.044 0.000 3.137 139 G CA -0.584 44.479 45.100 -0.060 0.000 0.798 139 G HN 0.759 nan 8.290 nan 0.000 0.493 140 G N 0.873 109.645 108.800 -0.046 0.000 2.332 140 G HA2 0.051 4.004 3.960 -0.011 0.000 0.277 140 G HA3 0.051 4.004 3.960 -0.011 0.000 0.277 140 G C 0.724 175.612 174.900 -0.019 0.000 0.884 140 G CA 2.072 47.151 45.100 -0.034 0.000 1.251 140 G HN 1.766 nan 8.290 nan 0.000 0.462 141 Q N -1.578 118.214 119.800 -0.013 0.000 1.781 141 Q HA 0.143 4.477 4.340 -0.011 0.000 0.148 141 Q C -0.372 175.651 176.000 0.037 0.000 0.510 141 Q CA -0.317 55.493 55.803 0.011 0.000 0.807 141 Q CB 0.595 29.341 28.738 0.013 0.000 0.939 141 Q HN 0.299 nan 8.270 nan 0.000 0.252 142 D N 1.450 121.886 120.400 0.060 0.000 2.277 142 D HA 0.484 5.117 4.640 -0.011 0.000 0.250 142 D C -0.395 175.896 176.300 -0.015 0.000 1.032 142 D CA -0.421 53.633 54.000 0.091 0.000 0.947 142 D CB 1.958 42.912 40.800 0.256 0.000 1.159 142 D HN 0.240 nan 8.370 nan 0.000 0.460 143 I N 0.623 121.158 120.570 -0.058 0.000 2.342 143 I HA 0.082 4.245 4.170 -0.011 0.000 0.291 143 I C 1.394 177.396 176.117 -0.191 0.000 1.010 143 I CA -0.046 61.160 61.300 -0.157 0.000 1.308 143 I CB 1.151 39.024 38.000 -0.212 0.000 1.400 143 I HN 0.413 nan 8.210 nan 0.000 0.488 144 T N -0.619 113.825 114.554 -0.184 0.000 3.043 144 T HA 0.174 4.517 4.350 -0.011 0.000 0.272 144 T C 0.001 174.700 174.700 -0.002 0.000 0.990 144 T CA -0.467 61.595 62.100 -0.064 0.000 0.897 144 T CB -0.153 68.605 68.868 -0.183 0.000 1.111 144 T HN 0.628 nan 8.240 nan 0.000 0.529 145 D N 0.340 120.598 120.400 -0.237 0.000 2.433 145 D HA 0.558 5.191 4.640 -0.011 0.000 0.236 145 D C -1.276 174.766 176.300 -0.430 0.000 1.026 145 D CA -0.738 53.187 54.000 -0.125 0.000 0.884 145 D CB 1.786 42.523 40.800 -0.105 0.000 1.384 145 D HN 0.169 nan 8.370 nan 0.000 0.477 146 F N -0.497 119.448 119.950 -0.008 0.000 2.599 146 F HA 0.373 4.891 4.527 -0.015 0.000 0.311 146 F C 0.483 176.289 175.800 0.009 0.000 1.076 146 F CA -0.642 57.372 58.000 0.023 0.000 0.937 146 F CB 2.453 41.523 39.000 0.117 0.000 1.282 146 F HN 0.329 nan 8.300 nan 0.000 0.460 147 T N -0.117 114.541 114.554 0.172 0.000 2.943 147 T HA 0.665 5.008 4.350 -0.011 0.000 0.284 147 T C -0.603 174.167 174.700 0.117 0.000 1.015 147 T CA -0.813 61.356 62.100 0.116 0.000 1.042 147 T CB 1.861 70.766 68.868 0.062 0.000 1.055 147 T HN 0.693 nan 8.240 nan 0.000 0.500 148 M N 1.644 121.264 119.600 0.034 0.000 2.321 148 M HA 0.485 4.959 4.480 -0.011 0.000 0.315 148 M C -1.742 174.457 176.300 -0.169 0.000 1.052 148 M CA -0.608 54.646 55.300 -0.077 0.000 0.936 148 M CB 1.868 34.385 32.600 -0.138 0.000 1.639 148 M HN 0.678 nan 8.290 nan 0.000 0.433 149 Q N 3.476 123.171 119.800 -0.175 0.000 2.337 149 Q HA 0.564 4.897 4.340 -0.011 0.000 0.266 149 Q C -1.596 174.270 176.000 -0.223 0.000 1.023 149 Q CA -0.200 55.529 55.803 -0.124 0.000 0.829 149 Q CB 2.016 30.757 28.738 0.006 0.000 1.306 149 Q HN 0.606 nan 8.270 nan 0.000 0.449 150 F N 0.749 120.740 119.950 0.069 0.000 2.382 150 F HA 0.570 5.092 4.527 -0.009 0.000 0.331 150 F C 0.424 176.254 175.800 0.050 0.000 1.121 150 F CA -0.979 57.060 58.000 0.065 0.000 1.183 150 F CB 0.804 39.842 39.000 0.063 0.000 1.207 150 F HN 0.271 nan 8.300 nan 0.000 0.555 151 V N -1.522 118.529 119.914 0.228 0.000 2.735 151 V HA 0.493 4.606 4.120 -0.011 0.000 0.310 151 V C -0.345 175.819 176.094 0.117 0.000 1.061 151 V CA -0.949 61.429 62.300 0.131 0.000 0.913 151 V CB 1.484 33.353 31.823 0.076 0.000 1.005 151 V HN 0.677 nan 8.190 nan 0.000 0.428 152 S N 3.258 119.006 115.700 0.081 0.000 4.183 152 S HA 0.210 4.674 4.470 -0.011 0.000 0.195 152 S C 0.933 175.560 174.600 0.045 0.000 1.421 152 S CA 0.286 58.522 58.200 0.059 0.000 0.920 152 S CB -0.991 62.234 63.200 0.043 0.000 1.525 152 S HN 1.312 nan 8.310 nan 0.000 0.447 153 S N 0.000 115.731 115.700 0.051 0.000 2.498 153 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 153 S CA 0.000 58.225 58.200 0.042 0.000 1.107 153 S CB 0.000 63.236 63.200 0.059 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517