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 2z8m_1_B DATA FIRST_RESID 27 DATA SEQUENCE PSTNKHLKNN FNSLHNQMRK MPVSHFKEAL DVPDYSGMRQ SGFFAMSQGF DATA SEQUENCE QLNNHGYDVF IHARRESPQS QGKFAGDKFH ISVLRDMVPQ AFQALSGLLF DATA SEQUENCE SEDSPVDKWK VTDMEKVVQQ ARVSLGAQFT LYIKPDQENS QYSASFLHKT DATA SEQUENCE RQFIECLESR LSENGVISGQ CPESDVHPEN WKYLSYRNEL RSGRDGGEMQ DATA SEQUENCE RQALREEPFY RLMTE 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.347 177.300 0.078 0.000 1.155 27 P CA 0.000 63.135 63.100 0.058 0.000 0.800 27 P CB 0.000 31.734 31.700 0.056 0.000 0.726 28 S N -0.675 115.094 115.700 0.115 0.000 2.636 28 S HA 0.476 4.945 4.470 -0.002 0.000 0.268 28 S C 0.797 175.489 174.600 0.154 0.000 1.159 28 S CA -0.106 58.155 58.200 0.102 0.000 0.815 28 S CB 1.344 64.582 63.200 0.064 0.000 1.130 28 S HN 0.154 nan 8.310 nan 0.000 0.471 29 T N 1.633 116.248 114.554 0.101 0.000 2.684 29 T HA -0.138 4.210 4.350 -0.002 0.000 0.267 29 T C 1.685 176.523 174.700 0.231 0.000 1.036 29 T CA 1.972 64.149 62.100 0.129 0.000 1.148 29 T CB -0.855 68.040 68.868 0.045 0.000 0.863 29 T HN 0.698 nan 8.240 nan 0.000 0.436 30 N N 0.640 119.447 118.700 0.179 0.000 2.084 30 N HA -0.155 4.583 4.740 -0.002 0.000 0.190 30 N C 2.074 177.686 175.510 0.170 0.000 1.030 30 N CA 1.226 54.387 53.050 0.184 0.000 0.849 30 N CB -0.103 38.456 38.487 0.120 0.000 1.012 30 N HN 0.348 nan 8.380 nan 0.000 0.423 31 K N 0.107 120.585 120.400 0.130 0.000 2.063 31 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 31 K C 2.093 178.742 176.600 0.082 0.000 1.048 31 K CA 1.265 57.600 56.287 0.080 0.000 0.928 31 K CB -0.248 32.276 32.500 0.040 0.000 0.713 31 K HN 0.324 nan 8.250 nan 0.000 0.442 32 H N 0.652 119.786 119.070 0.107 0.000 2.353 32 H HA -0.097 4.457 4.556 -0.002 0.000 0.300 32 H C 2.205 177.630 175.328 0.161 0.000 1.090 32 H CA 1.735 57.855 56.048 0.120 0.000 1.327 32 H CB -0.012 29.821 29.762 0.117 0.000 1.383 32 H HN 0.213 nan 8.280 nan 0.000 0.508 33 L N 0.435 121.856 121.223 0.329 0.000 2.046 33 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 33 L C 2.730 179.763 176.870 0.271 0.000 1.077 33 L CA 1.243 56.273 54.840 0.316 0.000 0.747 33 L CB -0.288 41.977 42.059 0.344 0.000 0.896 33 L HN 0.161 nan 8.230 nan 0.000 0.432 34 K N 0.051 120.567 120.400 0.194 0.000 2.057 34 K HA -0.152 4.166 4.320 -0.002 0.000 0.206 34 K C 1.909 178.590 176.600 0.133 0.000 1.050 34 K CA 1.300 57.669 56.287 0.137 0.000 0.935 34 K CB 0.095 32.634 32.500 0.065 0.000 0.715 34 K HN 0.285 nan 8.250 nan 0.000 0.439 35 N N 1.110 119.865 118.700 0.093 0.000 2.188 35 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 35 N C 0.823 176.395 175.510 0.103 0.000 1.018 35 N CA 1.016 54.101 53.050 0.058 0.000 0.858 35 N CB -0.232 38.237 38.487 -0.029 0.000 0.989 35 N HN 0.252 nan 8.380 nan 0.000 0.426 36 N N 0.144 118.933 118.700 0.148 0.000 2.235 36 N HA 0.028 4.767 4.740 -0.002 0.000 0.209 36 N C 1.041 176.646 175.510 0.158 0.000 1.122 36 N CA -0.273 52.866 53.050 0.148 0.000 0.845 36 N CB -0.068 38.520 38.487 0.168 0.000 1.004 36 N HN 0.124 nan 8.380 nan 0.000 0.499 37 F N 2.999 122.991 119.950 0.070 0.000 2.032 37 F HA -0.298 4.228 4.527 -0.002 0.000 0.297 37 F C 1.904 177.743 175.800 0.065 0.000 1.125 37 F CA 1.813 59.850 58.000 0.062 0.000 1.202 37 F CB -0.299 38.720 39.000 0.033 0.000 0.958 37 F HN 0.045 nan 8.300 nan 0.000 0.491 38 N N -0.211 118.482 118.700 -0.012 0.000 2.104 38 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 38 N C 2.179 177.634 175.510 -0.091 0.000 1.024 38 N CA 1.564 54.543 53.050 -0.118 0.000 0.853 38 N CB -0.810 37.697 38.487 0.034 0.000 1.008 38 N HN 0.409 nan 8.380 nan 0.000 0.424 39 S N 1.121 116.805 115.700 -0.026 0.000 2.356 39 S HA -0.014 4.454 4.470 -0.002 0.000 0.223 39 S C 2.142 176.723 174.600 -0.032 0.000 1.032 39 S CA 0.671 58.866 58.200 -0.009 0.000 1.005 39 S CB -0.243 62.973 63.200 0.026 0.000 0.867 39 S HN 0.204 nan 8.310 nan 0.000 0.449 40 L N 1.116 122.312 121.223 -0.046 0.000 2.017 40 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 40 L C 2.824 179.616 176.870 -0.130 0.000 1.073 40 L CA 1.869 56.675 54.840 -0.056 0.000 0.745 40 L CB -0.946 41.101 42.059 -0.020 0.000 0.894 40 L HN 0.523 nan 8.230 nan 0.000 0.432 41 H N 1.001 119.846 119.070 -0.376 0.000 2.290 41 H HA -0.173 4.382 4.556 -0.002 0.000 0.298 41 H C 1.909 177.100 175.328 -0.229 0.000 1.087 41 H CA 2.223 58.028 56.048 -0.405 0.000 1.291 41 H CB 0.048 29.390 29.762 -0.700 0.000 1.369 41 H HN 0.326 nan 8.280 nan 0.000 0.492 42 N N 0.849 119.552 118.700 0.005 0.000 2.244 42 N HA -0.113 4.625 4.740 -0.002 0.000 0.183 42 N C 2.181 177.636 175.510 -0.091 0.000 1.016 42 N CA 0.906 53.949 53.050 -0.011 0.000 0.866 42 N CB -0.374 38.128 38.487 0.024 0.000 0.980 42 N HN 0.580 nan 8.380 nan 0.000 0.430 43 Q N 0.165 119.911 119.800 -0.090 0.000 2.046 43 Q HA 0.002 4.341 4.340 -0.002 0.000 0.200 43 Q C 2.045 177.953 176.000 -0.152 0.000 0.975 43 Q CA 1.148 56.895 55.803 -0.093 0.000 0.836 43 Q CB -0.171 28.534 28.738 -0.055 0.000 0.896 43 Q HN 0.387 nan 8.270 nan 0.000 0.428 44 M N 0.051 119.547 119.600 -0.173 0.000 2.080 44 M HA -0.208 4.270 4.480 -0.002 0.000 0.260 44 M C 2.274 178.412 176.300 -0.270 0.000 1.068 44 M CA 1.482 56.657 55.300 -0.208 0.000 1.109 44 M CB -0.286 32.222 32.600 -0.153 0.000 1.342 44 M HN 0.083 nan 8.290 nan 0.000 0.405 45 R N 0.557 120.898 120.500 -0.265 0.000 2.127 45 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 45 R C 1.612 177.807 176.300 -0.175 0.000 1.134 45 R CA 1.304 57.270 56.100 -0.222 0.000 0.975 45 R CB -0.025 30.137 30.300 -0.230 0.000 0.865 45 R HN 0.395 nan 8.270 nan 0.000 0.447 46 K N -0.553 119.742 120.400 -0.176 0.000 2.426 46 K HA 0.087 4.406 4.320 -0.002 0.000 0.193 46 K C 0.470 176.958 176.600 -0.186 0.000 1.028 46 K CA 0.147 56.348 56.287 -0.143 0.000 1.047 46 K CB 0.244 32.681 32.500 -0.105 0.000 0.821 46 K HN 0.132 nan 8.250 nan 0.000 0.513 47 M N 2.333 121.740 119.600 -0.323 0.000 2.242 47 M HA 0.146 4.625 4.480 -0.002 0.000 0.344 47 M C -1.998 174.120 176.300 -0.303 0.000 1.140 47 M CA -1.826 53.223 55.300 -0.417 0.000 1.160 47 M CB 0.237 32.332 32.600 -0.842 0.000 1.491 47 M HN -0.122 nan 8.290 nan 0.000 0.459 48 P HA 0.170 nan 4.420 nan 0.000 0.274 48 P C -0.758 176.559 177.300 0.028 0.000 1.246 48 P CA -0.544 62.526 63.100 -0.049 0.000 0.795 48 P CB 0.366 32.049 31.700 -0.029 0.000 1.006 49 V N -0.818 119.078 119.914 -0.030 0.000 2.720 49 V HA 0.082 4.200 4.120 -0.002 0.000 0.307 49 V C 0.363 176.239 176.094 -0.364 0.000 1.071 49 V CA -0.059 62.158 62.300 -0.139 0.000 1.199 49 V CB -0.845 30.857 31.823 -0.202 0.000 0.900 49 V HN 0.502 nan 8.190 nan 0.000 0.494 50 S N 3.929 119.395 115.700 -0.389 0.000 2.601 50 S HA 0.478 4.946 4.470 -0.002 0.000 0.271 50 S C -0.263 173.799 174.600 -0.897 0.000 1.305 50 S CA -0.421 57.437 58.200 -0.570 0.000 1.022 50 S CB 0.295 63.164 63.200 -0.551 0.000 0.940 50 S HN 0.929 nan 8.310 nan 0.000 0.525 51 H N 0.778 119.487 119.070 -0.602 0.000 2.589 51 H HA 0.409 4.963 4.556 -0.002 0.000 0.351 51 H C -1.385 173.531 175.328 -0.686 0.000 1.074 51 H CA -0.587 55.180 56.048 -0.468 0.000 1.203 51 H CB 1.003 30.644 29.762 -0.201 0.000 1.558 51 H HN 0.455 nan 8.280 nan 0.000 0.522 52 F N 1.478 121.519 119.950 0.152 0.000 2.427 52 F HA 0.240 4.766 4.527 -0.002 0.000 0.348 52 F C 0.791 176.652 175.800 0.102 0.000 1.125 52 F CA -0.894 57.180 58.000 0.124 0.000 0.989 52 F CB 1.496 40.589 39.000 0.155 0.000 1.165 52 F HN 0.212 nan 8.300 nan 0.000 0.442 53 K N 2.883 123.412 120.400 0.214 0.000 2.412 53 K HA 0.026 4.345 4.320 -0.002 0.000 0.284 53 K C 0.006 176.704 176.600 0.163 0.000 1.046 53 K CA -0.186 56.189 56.287 0.147 0.000 0.999 53 K CB 0.496 33.065 32.500 0.115 0.000 0.941 53 K HN 0.630 nan 8.250 nan 0.000 0.474 54 E N 3.110 123.381 120.200 0.118 0.000 2.417 54 E HA 0.062 4.410 4.350 -0.002 0.000 0.261 54 E C -1.084 175.571 176.600 0.092 0.000 1.000 54 E CA 0.067 56.523 56.400 0.094 0.000 0.919 54 E CB 0.741 30.472 29.700 0.052 0.000 0.955 54 E HN 0.549 nan 8.360 nan 0.000 0.455 55 A N 5.712 128.596 122.820 0.107 0.000 2.302 55 A HA 0.276 4.595 4.320 -0.002 0.000 0.295 55 A C 0.571 178.187 177.584 0.054 0.000 1.235 55 A CA -0.356 51.748 52.037 0.110 0.000 0.876 55 A CB 0.130 19.242 19.000 0.188 0.000 1.133 55 A HN 0.853 nan 8.150 nan 0.000 0.533 56 L N 1.320 122.564 121.223 0.034 0.000 2.200 56 L HA 0.090 4.429 4.340 -0.002 0.000 0.200 56 L C 0.753 177.616 176.870 -0.012 0.000 1.072 56 L CA 0.319 55.164 54.840 0.010 0.000 0.787 56 L CB -0.131 41.936 42.059 0.013 0.000 0.957 56 L HN 0.614 nan 8.230 nan 0.000 0.459 57 D N 1.797 122.186 120.400 -0.018 0.000 2.483 57 D HA 0.282 4.920 4.640 -0.002 0.000 0.220 57 D C -0.584 175.652 176.300 -0.106 0.000 1.173 57 D CA 0.121 54.096 54.000 -0.041 0.000 0.964 57 D CB 0.319 41.103 40.800 -0.026 0.000 1.046 57 D HN -0.042 nan 8.370 nan 0.000 0.517 58 V N 1.549 121.386 119.914 -0.128 0.000 3.040 58 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 58 V C -2.496 173.521 176.094 -0.128 0.000 1.115 58 V CA -1.795 60.344 62.300 -0.268 0.000 0.998 58 V CB 1.579 33.227 31.823 -0.293 0.000 1.042 58 V HN 0.223 nan 8.190 nan 0.000 0.433 59 P HA 0.326 nan 4.420 nan 0.000 0.274 59 P C -1.041 176.402 177.300 0.238 0.000 1.231 59 P CA 0.051 63.178 63.100 0.045 0.000 0.790 59 P CB 0.870 32.589 31.700 0.033 0.000 0.951 60 D N 0.317 120.837 120.400 0.200 0.000 2.478 60 D HA -0.050 4.588 4.640 -0.002 0.000 0.269 60 D C 1.182 177.675 176.300 0.322 0.000 1.232 60 D CA -0.405 53.782 54.000 0.311 0.000 1.059 60 D CB -0.320 40.589 40.800 0.182 0.000 1.104 60 D HN 0.326 nan 8.370 nan 0.000 0.566 61 Y N -0.238 120.162 120.300 0.166 0.000 2.181 61 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 61 Y C 2.670 178.459 175.900 -0.186 0.000 1.146 61 Y CA 2.190 60.168 58.100 -0.204 0.000 1.164 61 Y CB -0.570 37.826 38.460 -0.107 0.000 0.982 61 Y HN 0.385 nan 8.280 nan 0.000 0.515 62 S N -0.425 115.190 115.700 -0.142 0.000 2.368 62 S HA -0.145 4.323 4.470 -0.002 0.000 0.225 62 S C 2.334 176.803 174.600 -0.219 0.000 1.030 62 S CA 1.473 59.547 58.200 -0.209 0.000 0.999 62 S CB -1.129 62.034 63.200 -0.062 0.000 0.844 62 S HN 0.686 nan 8.310 nan 0.000 0.459 63 G N 0.935 109.663 108.800 -0.121 0.000 2.422 63 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 63 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 63 G C 1.396 176.208 174.900 -0.146 0.000 1.146 63 G CA 1.253 46.296 45.100 -0.095 0.000 0.769 63 G HN 0.532 nan 8.290 nan 0.000 0.547 64 M N 0.468 119.937 119.600 -0.219 0.000 2.086 64 M HA 0.086 4.564 4.480 -0.002 0.000 0.261 64 M C 2.531 178.626 176.300 -0.342 0.000 1.067 64 M CA 1.313 56.455 55.300 -0.262 0.000 1.116 64 M CB -0.294 32.020 32.600 -0.476 0.000 1.348 64 M HN 0.120 nan 8.290 nan 0.000 0.407 65 R N -0.680 119.522 120.500 -0.496 0.000 2.159 65 R HA -0.154 4.185 4.340 -0.002 0.000 0.237 65 R C 1.650 177.799 176.300 -0.252 0.000 1.131 65 R CA 1.450 57.298 56.100 -0.420 0.000 0.982 65 R CB -0.310 29.694 30.300 -0.494 0.000 0.868 65 R HN 0.511 nan 8.270 nan 0.000 0.453 66 Q N -0.359 119.319 119.800 -0.203 0.000 2.365 66 Q HA 0.012 4.351 4.340 -0.002 0.000 0.203 66 Q C 1.588 177.528 176.000 -0.101 0.000 0.929 66 Q CA 0.397 56.124 55.803 -0.127 0.000 0.948 66 Q CB 0.645 29.325 28.738 -0.097 0.000 1.043 66 Q HN 0.291 nan 8.270 nan 0.000 0.505 67 S N -1.059 114.563 115.700 -0.130 0.000 2.440 67 S HA -0.096 4.373 4.470 -0.002 0.000 0.238 67 S C 1.580 176.131 174.600 -0.082 0.000 1.010 67 S CA 0.442 58.571 58.200 -0.119 0.000 0.972 67 S CB -0.693 62.413 63.200 -0.156 0.000 0.774 67 S HN 0.536 nan 8.310 nan 0.000 0.501 68 G N 1.705 110.457 108.800 -0.080 0.000 2.672 68 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.324 68 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.324 68 G C 0.454 175.355 174.900 0.001 0.000 1.286 68 G CA 0.671 45.766 45.100 -0.008 0.000 1.004 68 G HN 0.470 nan 8.290 nan 0.000 0.548 69 F N -0.206 119.769 119.950 0.041 0.000 2.146 69 F HA 0.446 4.971 4.527 -0.002 0.000 0.298 69 F C 1.070 176.995 175.800 0.208 0.000 1.096 69 F CA 2.379 60.470 58.000 0.152 0.000 1.275 69 F CB 0.059 39.168 39.000 0.182 0.000 1.008 69 F HN 0.413 nan 8.300 nan 0.000 0.480 70 F N -0.938 119.106 119.950 0.156 0.000 2.669 70 F HA 0.557 5.082 4.527 -0.002 0.000 0.315 70 F C -1.262 174.574 175.800 0.061 0.000 1.109 70 F CA -0.779 57.270 58.000 0.081 0.000 1.028 70 F CB 0.617 39.704 39.000 0.145 0.000 1.287 70 F HN -0.103 nan 8.300 nan 0.000 0.452 71 A N 6.173 128.460 122.820 -0.887 0.000 2.612 71 A HA 0.872 5.190 4.320 -0.002 0.000 0.293 71 A C -1.907 175.214 177.584 -0.772 0.000 1.075 71 A CA -0.784 50.902 52.037 -0.585 0.000 0.680 71 A CB 1.986 20.836 19.000 -0.251 0.000 1.279 71 A HN 0.744 nan 8.150 nan 0.000 0.411 72 M N 0.872 120.245 119.600 -0.380 0.000 2.572 72 M HA 0.688 5.167 4.480 -0.002 0.000 0.299 72 M C -0.674 175.592 176.300 -0.056 0.000 1.205 72 M CA -0.550 54.636 55.300 -0.190 0.000 0.876 72 M CB 2.345 34.909 32.600 -0.060 0.000 1.728 72 M HN 0.873 nan 8.290 nan 0.000 0.458 73 S N 1.595 117.322 115.700 0.044 0.000 2.605 73 S HA 0.258 4.727 4.470 -0.002 0.000 0.279 73 S C -0.806 173.905 174.600 0.186 0.000 1.166 73 S CA -0.347 57.844 58.200 -0.014 0.000 0.975 73 S CB 0.956 63.976 63.200 -0.299 0.000 1.111 73 S HN 0.774 nan 8.310 nan 0.000 0.465 74 Q N 2.320 122.213 119.800 0.156 0.000 2.457 74 Q HA -0.216 4.123 4.340 -0.002 0.000 0.283 74 Q C 0.962 177.185 176.000 0.373 0.000 1.234 74 Q CA 1.600 57.578 55.803 0.290 0.000 0.877 74 Q CB -2.123 26.865 28.738 0.416 0.000 1.250 74 Q HN 2.044 nan 8.270 nan 0.000 0.481 75 G N -1.408 107.531 108.800 0.231 0.000 2.162 75 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.260 75 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.260 75 G C -0.225 174.692 174.900 0.028 0.000 0.976 75 G CA 0.293 45.458 45.100 0.108 0.000 0.655 75 G HN 0.299 nan 8.290 nan 0.000 0.533 76 F N 1.329 121.391 119.950 0.186 0.000 2.427 76 F HA 0.521 5.046 4.527 -0.002 0.000 0.346 76 F C 0.845 176.678 175.800 0.054 0.000 1.120 76 F CA -0.639 57.455 58.000 0.156 0.000 1.033 76 F CB 1.467 40.638 39.000 0.284 0.000 1.126 76 F HN 0.069 nan 8.300 nan 0.000 0.462 77 Q N 4.585 124.467 119.800 0.137 0.000 2.267 77 Q HA 0.554 4.892 4.340 -0.002 0.000 0.255 77 Q C -0.940 175.017 176.000 -0.071 0.000 0.923 77 Q CA -0.356 55.445 55.803 -0.003 0.000 0.925 77 Q CB 1.571 30.414 28.738 0.174 0.000 1.195 77 Q HN 0.568 nan 8.270 nan 0.000 0.417 78 L N 2.758 123.831 121.223 -0.251 0.000 2.333 78 L HA 0.620 4.958 4.340 -0.002 0.000 0.269 78 L C -0.209 176.515 176.870 -0.244 0.000 1.010 78 L CA -0.947 53.772 54.840 -0.203 0.000 0.818 78 L CB 1.513 43.480 42.059 -0.153 0.000 1.306 78 L HN 0.768 nan 8.230 nan 0.000 0.430 79 N N 0.520 119.083 118.700 -0.229 0.000 2.636 79 N HA 0.193 4.932 4.740 -0.002 0.000 0.261 79 N C -1.808 173.475 175.510 -0.377 0.000 1.195 79 N CA -0.682 52.154 53.050 -0.355 0.000 0.902 79 N CB 2.029 40.195 38.487 -0.536 0.000 1.627 79 N HN 0.476 nan 8.380 nan 0.000 0.491 80 N N 0.808 119.251 118.700 -0.428 0.000 2.725 80 N HA 0.227 4.965 4.740 -0.002 0.000 0.248 80 N C -1.625 173.696 175.510 -0.315 0.000 1.402 80 N CA -0.139 52.721 53.050 -0.317 0.000 0.766 80 N CB -0.008 38.344 38.487 -0.225 0.000 1.223 80 N HN 0.545 nan 8.380 nan 0.000 0.515 81 H N -0.605 118.288 119.070 -0.294 0.000 2.771 81 H HA 0.212 4.767 4.556 -0.002 0.000 0.364 81 H C 1.565 176.670 175.328 -0.371 0.000 1.133 81 H CA 0.308 56.089 56.048 -0.444 0.000 1.423 81 H CB 1.092 30.279 29.762 -0.957 0.000 1.425 81 H HN 0.533 nan 8.280 nan 0.000 0.606 82 G N 1.162 109.922 108.800 -0.068 0.000 2.509 82 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 82 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 82 G C 0.694 175.611 174.900 0.028 0.000 1.124 82 G CA 0.553 45.653 45.100 0.001 0.000 0.776 82 G HN 0.794 nan 8.290 nan 0.000 0.547 83 Y N -1.202 119.150 120.300 0.087 0.000 2.493 83 Y HA 0.542 5.091 4.550 -0.002 0.000 0.275 83 Y C -0.117 175.834 175.900 0.085 0.000 1.183 83 Y CA -1.475 56.663 58.100 0.064 0.000 1.258 83 Y CB -0.059 38.426 38.460 0.041 0.000 1.108 83 Y HN -0.064 nan 8.280 nan 0.000 0.521 84 D N -0.056 120.311 120.400 -0.055 0.000 2.559 84 D HA 0.354 4.992 4.640 -0.002 0.000 0.250 84 D C 0.153 176.422 176.300 -0.051 0.000 1.135 84 D CA -0.368 53.662 54.000 0.051 0.000 0.955 84 D CB 2.841 43.712 40.800 0.119 0.000 1.442 84 D HN -0.042 nan 8.370 nan 0.000 0.471 85 V N -1.127 118.706 119.914 -0.136 0.000 3.276 85 V HA 0.513 4.632 4.120 -0.002 0.000 0.319 85 V C -0.314 175.411 176.094 -0.614 0.000 1.427 85 V CA -0.208 61.856 62.300 -0.394 0.000 1.102 85 V CB -0.804 30.716 31.823 -0.505 0.000 1.020 85 V HN 0.194 nan 8.190 nan 0.000 0.456 86 F N 0.026 119.883 119.950 -0.154 0.000 2.546 86 F HA 0.761 5.287 4.527 -0.002 0.000 0.320 86 F C -0.253 175.302 175.800 -0.409 0.000 1.076 86 F CA -1.356 56.471 58.000 -0.288 0.000 0.928 86 F CB 1.864 40.624 39.000 -0.399 0.000 1.189 86 F HN -0.202 nan 8.300 nan 0.000 0.465 87 I N 3.149 123.607 120.570 -0.186 0.000 2.312 87 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 87 I C -0.029 175.892 176.117 -0.327 0.000 1.031 87 I CA -0.168 60.987 61.300 -0.242 0.000 1.293 87 I CB 0.203 38.071 38.000 -0.220 0.000 1.403 87 I HN 0.433 nan 8.210 nan 0.000 0.484 88 H N 5.127 124.093 119.070 -0.174 0.000 2.481 88 H HA 0.739 5.293 4.556 -0.002 0.000 0.339 88 H C -0.384 174.730 175.328 -0.357 0.000 1.131 88 H CA -0.708 55.205 56.048 -0.225 0.000 1.301 88 H CB 1.766 31.427 29.762 -0.168 0.000 1.476 88 H HN 0.633 nan 8.280 nan 0.000 0.529 89 A N 3.426 125.990 122.820 -0.426 0.000 2.359 89 A HA 0.537 4.856 4.320 -0.002 0.000 0.303 89 A C -0.274 177.175 177.584 -0.225 0.000 1.066 89 A CA -0.691 51.014 52.037 -0.554 0.000 0.730 89 A CB 1.284 19.298 19.000 -1.642 0.000 1.211 89 A HN 0.770 nan 8.150 nan 0.000 0.439 90 R N 1.936 122.456 120.500 0.033 0.000 2.515 90 R HA 0.442 4.780 4.340 -0.002 0.000 0.291 90 R C -0.635 175.649 176.300 -0.026 0.000 1.046 90 R CA -0.692 55.435 56.100 0.045 0.000 0.914 90 R CB 1.266 31.548 30.300 -0.030 0.000 1.191 90 R HN 0.834 nan 8.270 nan 0.000 0.435 91 R N 2.438 122.789 120.500 -0.248 0.000 2.458 91 R HA -0.054 4.284 4.340 -0.002 0.000 0.303 91 R C 1.108 177.284 176.300 -0.206 0.000 1.013 91 R CA 0.540 56.321 56.100 -0.531 0.000 1.026 91 R CB 0.661 30.582 30.300 -0.632 0.000 0.948 91 R HN 0.773 nan 8.270 nan 0.000 0.417 92 E N 1.774 121.894 120.200 -0.134 0.000 2.418 92 E HA -0.069 4.280 4.350 -0.002 0.000 0.197 92 E C -0.402 176.168 176.600 -0.051 0.000 1.026 92 E CA 0.678 57.053 56.400 -0.042 0.000 0.862 92 E CB 0.313 30.027 29.700 0.024 0.000 0.799 92 E HN 0.304 nan 8.360 nan 0.000 0.518 93 S N 3.029 118.677 115.700 -0.086 0.000 2.060 93 S HA 0.257 4.726 4.470 -0.002 0.000 0.156 93 S C -2.473 172.081 174.600 -0.076 0.000 1.690 93 S CA -1.191 56.972 58.200 -0.062 0.000 1.238 93 S CB 1.278 64.453 63.200 -0.043 0.000 1.150 93 S HN 0.239 nan 8.310 nan 0.000 0.437 94 P HA 0.017 nan 4.420 nan 0.000 0.265 94 P C -0.066 177.216 177.300 -0.031 0.000 1.187 94 P CA 0.171 63.241 63.100 -0.052 0.000 0.766 94 P CB 0.759 32.436 31.700 -0.039 0.000 0.820 95 Q N 0.182 119.979 119.800 -0.006 0.000 2.396 95 Q HA 0.108 4.447 4.340 -0.002 0.000 0.209 95 Q C 0.239 176.213 176.000 -0.044 0.000 0.906 95 Q CA 0.382 56.189 55.803 0.007 0.000 0.927 95 Q CB 0.311 29.090 28.738 0.070 0.000 1.069 95 Q HN 0.383 nan 8.270 nan 0.000 0.523 96 S N 1.159 116.823 115.700 -0.061 0.000 2.429 96 S HA 0.191 4.659 4.470 -0.002 0.000 0.302 96 S C 0.200 174.733 174.600 -0.113 0.000 1.115 96 S CA -0.354 57.747 58.200 -0.164 0.000 1.095 96 S CB 1.439 64.556 63.200 -0.138 0.000 0.987 96 S HN 0.088 nan 8.310 nan 0.000 0.474 97 Q N 1.781 121.499 119.800 -0.137 0.000 2.384 97 Q HA 0.287 4.625 4.340 -0.002 0.000 0.207 97 Q C 1.124 177.067 176.000 -0.095 0.000 0.904 97 Q CA 0.090 55.836 55.803 -0.096 0.000 0.933 97 Q CB 0.048 28.735 28.738 -0.085 0.000 1.077 97 Q HN 0.807 nan 8.270 nan 0.000 0.522 98 G N 0.096 108.816 108.800 -0.132 0.000 2.616 98 G HA2 0.322 4.281 3.960 -0.002 0.000 0.268 98 G HA3 0.322 4.281 3.960 -0.002 0.000 0.268 98 G C -0.704 174.157 174.900 -0.065 0.000 1.213 98 G CA -0.533 44.493 45.100 -0.124 0.000 0.926 98 G HN 0.028 nan 8.290 nan 0.000 0.523 99 K N -0.518 119.853 120.400 -0.049 0.000 2.205 99 K HA 0.302 4.620 4.320 -0.002 0.000 0.279 99 K C -0.236 176.403 176.600 0.064 0.000 1.027 99 K CA -0.484 55.812 56.287 0.015 0.000 0.932 99 K CB 1.167 33.671 32.500 0.005 0.000 1.032 99 K HN 0.320 nan 8.250 nan 0.000 0.466 100 F N 2.219 122.150 119.950 -0.032 0.000 2.623 100 F HA 0.026 4.551 4.527 -0.002 0.000 0.383 100 F C 0.582 176.382 175.800 -0.000 0.000 1.077 100 F CA 0.071 58.070 58.000 -0.001 0.000 1.268 100 F CB 0.376 39.385 39.000 0.016 0.000 1.053 100 F HN 0.623 nan 8.300 nan 0.000 0.571 101 A N 4.410 126.897 122.820 -0.555 0.000 2.631 101 A HA 0.507 4.826 4.320 -0.002 0.000 0.294 101 A C 1.251 178.401 177.584 -0.724 0.000 1.156 101 A CA 0.218 51.972 52.037 -0.471 0.000 0.963 101 A CB -0.841 18.050 19.000 -0.181 0.000 1.202 101 A HN 1.849 nan 8.150 nan 0.000 0.523 102 G N -0.185 107.628 108.800 -1.645 0.000 2.179 102 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.260 102 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.260 102 G C -0.260 174.290 174.900 -0.584 0.000 0.977 102 G CA 0.219 44.672 45.100 -1.078 0.000 0.641 102 G HN 0.520 nan 8.290 nan 0.000 0.533 103 D N 1.555 121.643 120.400 -0.519 0.000 2.343 103 D HA 0.475 5.113 4.640 -0.002 0.000 0.255 103 D C 0.698 176.938 176.300 -0.101 0.000 1.187 103 D CA 0.853 54.646 54.000 -0.345 0.000 0.875 103 D CB 0.949 41.325 40.800 -0.707 0.000 1.136 103 D HN 0.805 nan 8.370 nan 0.000 0.469 104 K N 0.572 120.773 120.400 -0.332 0.000 2.556 104 K HA 0.581 4.900 4.320 -0.002 0.000 0.274 104 K C -1.505 174.776 176.600 -0.533 0.000 0.966 104 K CA -0.868 55.238 56.287 -0.302 0.000 0.865 104 K CB 1.288 33.609 32.500 -0.298 0.000 1.444 104 K HN 0.077 nan 8.250 nan 0.000 0.433 105 F N 0.129 120.007 119.950 -0.121 0.000 2.561 105 F HA 0.456 4.981 4.527 -0.002 0.000 0.321 105 F C -0.052 175.631 175.800 -0.196 0.000 1.065 105 F CA -0.668 57.294 58.000 -0.064 0.000 0.934 105 F CB 2.160 41.186 39.000 0.043 0.000 1.215 105 F HN 0.527 nan 8.300 nan 0.000 0.471 106 H N 1.118 120.340 119.070 0.253 0.000 2.679 106 H HA 0.678 5.233 4.556 -0.002 0.000 0.367 106 H C -0.995 174.423 175.328 0.149 0.000 1.162 106 H CA -0.873 55.273 56.048 0.163 0.000 1.181 106 H CB 2.235 32.075 29.762 0.130 0.000 1.693 106 H HN 0.359 nan 8.280 nan 0.000 0.538 107 I N 1.831 122.577 120.570 0.292 0.000 2.418 107 I HA 0.243 4.411 4.170 -0.002 0.000 0.287 107 I C -0.577 175.672 176.117 0.219 0.000 1.008 107 I CA -0.396 60.986 61.300 0.136 0.000 1.104 107 I CB 1.744 39.672 38.000 -0.120 0.000 1.264 107 I HN 0.443 nan 8.210 nan 0.000 0.438 108 S N 5.774 121.577 115.700 0.171 0.000 2.449 108 S HA 0.701 5.170 4.470 -0.002 0.000 0.310 108 S C -0.266 174.453 174.600 0.198 0.000 1.096 108 S CA -0.671 57.627 58.200 0.163 0.000 1.095 108 S CB 1.851 65.110 63.200 0.098 0.000 1.007 108 S HN 0.482 nan 8.310 nan 0.000 0.474 109 V N 1.164 121.186 119.914 0.181 0.000 3.141 109 V HA 0.718 4.836 4.120 -0.002 0.000 0.312 109 V C -0.497 175.664 176.094 0.112 0.000 1.157 109 V CA -1.422 60.984 62.300 0.177 0.000 1.041 109 V CB 1.344 33.243 31.823 0.127 0.000 1.071 109 V HN 0.637 nan 8.190 nan 0.000 0.441 110 L N 2.591 123.870 121.223 0.093 0.000 2.540 110 L HA 0.312 4.651 4.340 -0.002 0.000 0.276 110 L C 2.010 178.901 176.870 0.036 0.000 1.212 110 L CA 0.894 55.766 54.840 0.054 0.000 0.893 110 L CB -0.024 42.062 42.059 0.045 0.000 1.138 110 L HN 0.956 nan 8.230 nan 0.000 0.491 111 R N 2.908 123.421 120.500 0.023 0.000 2.159 111 R HA -0.226 4.113 4.340 -0.002 0.000 0.249 111 R C 0.841 177.134 176.300 -0.012 0.000 1.136 111 R CA 2.563 58.665 56.100 0.004 0.000 0.951 111 R CB -0.254 30.047 30.300 0.001 0.000 0.876 111 R HN 0.859 nan 8.270 nan 0.000 0.440 112 D N -0.139 120.257 120.400 -0.006 0.000 2.378 112 D HA -0.124 4.515 4.640 -0.002 0.000 0.222 112 D C 1.399 177.687 176.300 -0.019 0.000 0.980 112 D CA 0.941 54.933 54.000 -0.012 0.000 0.907 112 D CB 0.011 40.809 40.800 -0.002 0.000 0.899 112 D HN 0.460 nan 8.370 nan 0.000 0.527 113 M N 0.015 119.607 119.600 -0.013 0.000 2.383 113 M HA 0.040 4.519 4.480 -0.002 0.000 0.247 113 M C 1.733 178.015 176.300 -0.031 0.000 1.117 113 M CA -0.068 55.224 55.300 -0.015 0.000 0.995 113 M CB 1.092 33.696 32.600 0.006 0.000 1.480 113 M HN -0.185 nan 8.290 nan 0.000 0.485 114 V N 2.262 122.132 119.914 -0.072 0.000 2.282 114 V HA -0.197 3.922 4.120 -0.002 0.000 0.249 114 V C -0.364 175.571 176.094 -0.265 0.000 1.057 114 V CA 2.233 64.457 62.300 -0.127 0.000 1.032 114 V CB -1.794 29.868 31.823 -0.267 0.000 0.645 114 V HN 0.323 nan 8.190 nan 0.000 0.447 115 P HA -0.186 nan 4.420 nan 0.000 0.217 115 P C 1.441 178.752 177.300 0.019 0.000 1.150 115 P CA 1.478 64.379 63.100 -0.332 0.000 0.832 115 P CB -0.008 31.619 31.700 -0.121 0.000 0.787 116 Q N 0.049 119.852 119.800 0.005 0.000 2.119 116 Q HA -0.019 4.320 4.340 -0.002 0.000 0.201 116 Q C 2.461 178.469 176.000 0.014 0.000 0.972 116 Q CA 1.827 57.645 55.803 0.025 0.000 0.847 116 Q CB -1.077 27.660 28.738 -0.002 0.000 0.903 116 Q HN 0.213 nan 8.270 nan 0.000 0.433 117 A N 0.119 122.950 122.820 0.017 0.000 1.898 117 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 117 A C 1.915 179.513 177.584 0.023 0.000 1.181 117 A CA 1.149 53.158 52.037 -0.047 0.000 0.620 117 A CB -0.819 18.168 19.000 -0.023 0.000 0.819 117 A HN 0.454 nan 8.150 nan 0.000 0.442 118 F N 0.712 120.760 119.950 0.164 0.000 2.095 118 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 118 F C 2.406 178.285 175.800 0.131 0.000 1.104 118 F CA 2.340 60.515 58.000 0.290 0.000 1.232 118 F CB -0.378 38.812 39.000 0.318 0.000 0.987 118 F HN 0.294 nan 8.300 nan 0.000 0.475 119 Q N -0.263 119.649 119.800 0.188 0.000 2.224 119 Q HA -0.088 4.251 4.340 -0.002 0.000 0.203 119 Q C 2.259 178.210 176.000 -0.082 0.000 0.970 119 Q CA 1.200 57.044 55.803 0.068 0.000 0.865 119 Q CB -0.304 28.529 28.738 0.158 0.000 0.922 119 Q HN 0.548 nan 8.270 nan 0.000 0.445 120 A N -0.045 122.701 122.820 -0.123 0.000 1.975 120 A HA 0.003 4.322 4.320 -0.002 0.000 0.215 120 A C 1.775 179.197 177.584 -0.269 0.000 1.170 120 A CA 0.632 52.563 52.037 -0.177 0.000 0.656 120 A CB -0.063 18.823 19.000 -0.191 0.000 0.821 120 A HN 0.277 nan 8.150 nan 0.000 0.449 121 L N 0.293 121.297 121.223 -0.364 0.000 2.477 121 L HA -0.038 4.300 4.340 -0.002 0.000 0.220 121 L C 2.708 179.298 176.870 -0.468 0.000 1.106 121 L CA 0.883 55.437 54.840 -0.478 0.000 0.851 121 L CB -0.248 41.428 42.059 -0.639 0.000 0.994 121 L HN 0.528 nan 8.230 nan 0.000 0.462 122 S N 0.448 115.862 115.700 -0.477 0.000 2.387 122 S HA -0.194 4.274 4.470 -0.002 0.000 0.230 122 S C 2.085 176.657 174.600 -0.048 0.000 1.035 122 S CA 1.329 59.340 58.200 -0.316 0.000 1.014 122 S CB -1.156 61.861 63.200 -0.304 0.000 0.836 122 S HN 0.448 nan 8.310 nan 0.000 0.466 123 G N 1.317 110.061 108.800 -0.093 0.000 2.448 123 G HA2 0.006 3.964 3.960 -0.002 0.000 0.219 123 G HA3 0.006 3.964 3.960 -0.002 0.000 0.219 123 G C 1.405 176.303 174.900 -0.002 0.000 1.127 123 G CA 0.959 46.048 45.100 -0.018 0.000 0.766 123 G HN 0.542 nan 8.290 nan 0.000 0.552 124 L N -0.564 120.587 121.223 -0.119 0.000 2.221 124 L HA 0.252 4.590 4.340 -0.002 0.000 0.202 124 L C 2.710 179.561 176.870 -0.032 0.000 1.074 124 L CA 0.066 54.850 54.840 -0.093 0.000 0.795 124 L CB -0.304 41.517 42.059 -0.396 0.000 0.960 124 L HN 0.097 nan 8.230 nan 0.000 0.458 125 L N -0.946 120.083 121.223 -0.323 0.000 2.187 125 L HA -0.183 4.156 4.340 -0.002 0.000 0.213 125 L C 1.724 178.209 176.870 -0.642 0.000 1.100 125 L CA 1.450 55.879 54.840 -0.684 0.000 0.765 125 L CB -0.295 40.920 42.059 -1.407 0.000 0.904 125 L HN 0.208 nan 8.230 nan 0.000 0.437 126 F N -1.163 118.671 119.950 -0.195 0.000 2.664 126 F HA 0.133 4.658 4.527 -0.002 0.000 0.303 126 F C 1.550 177.457 175.800 0.178 0.000 1.092 126 F CA -0.339 57.609 58.000 -0.086 0.000 1.305 126 F CB 0.235 39.239 39.000 0.007 0.000 1.054 126 F HN -0.150 nan 8.300 nan 0.000 0.565 127 S N 1.297 117.164 115.700 0.278 0.000 2.549 127 S HA -0.049 4.420 4.470 -0.002 0.000 0.286 127 S C 1.501 176.299 174.600 0.330 0.000 1.314 127 S CA -0.355 58.017 58.200 0.287 0.000 1.062 127 S CB 0.517 63.881 63.200 0.273 0.000 0.865 127 S HN 0.622 nan 8.310 nan 0.000 0.498 128 E N 2.575 122.941 120.200 0.277 0.000 2.338 128 E HA -0.123 4.225 4.350 -0.002 0.000 0.197 128 E C 0.254 176.974 176.600 0.200 0.000 1.007 128 E CA 0.997 57.534 56.400 0.229 0.000 0.849 128 E CB -0.051 29.750 29.700 0.168 0.000 0.774 128 E HN 0.619 nan 8.360 nan 0.000 0.506 129 D N 0.968 121.509 120.400 0.236 0.000 2.360 129 D HA 0.005 4.644 4.640 -0.002 0.000 0.210 129 D C 0.327 176.808 176.300 0.302 0.000 1.047 129 D CA 0.196 54.348 54.000 0.252 0.000 0.854 129 D CB 0.415 41.366 40.800 0.252 0.000 0.936 129 D HN 0.065 nan 8.370 nan 0.000 0.514 130 S N 2.140 117.932 115.700 0.153 0.000 2.549 130 S HA 0.053 4.522 4.470 -0.002 0.000 0.286 130 S C -1.429 173.039 174.600 -0.220 0.000 1.314 130 S CA -0.924 57.081 58.200 -0.326 0.000 1.062 130 S CB 1.260 64.221 63.200 -0.398 0.000 0.865 130 S HN -0.036 nan 8.310 nan 0.000 0.498 131 P HA 0.099 nan 4.420 nan 0.000 0.245 131 P C -0.276 177.083 177.300 0.097 0.000 1.206 131 P CA 0.176 63.239 63.100 -0.062 0.000 0.781 131 P CB 0.044 31.535 31.700 -0.349 0.000 0.994 132 V N 2.435 122.302 119.914 -0.078 0.000 2.334 132 V HA 0.116 4.235 4.120 -0.002 0.000 0.267 132 V C 1.189 177.507 176.094 0.373 0.000 1.040 132 V CA 0.086 62.494 62.300 0.181 0.000 0.866 132 V CB 0.806 32.705 31.823 0.128 0.000 1.019 132 V HN -0.076 nan 8.190 nan 0.000 0.468 133 D N 3.024 123.627 120.400 0.337 0.000 2.277 133 D HA 0.014 4.653 4.640 -0.002 0.000 0.208 133 D C 0.829 177.339 176.300 0.349 0.000 0.962 133 D CA 1.027 55.186 54.000 0.265 0.000 0.865 133 D CB 0.591 41.462 40.800 0.119 0.000 0.939 133 D HN 0.511 nan 8.370 nan 0.000 0.510 134 K N 0.262 120.901 120.400 0.400 0.000 2.513 134 K HA 0.321 4.639 4.320 -0.002 0.000 0.251 134 K C -1.517 175.418 176.600 0.559 0.000 0.939 134 K CA -0.810 55.663 56.287 0.310 0.000 0.793 134 K CB 2.034 34.567 32.500 0.056 0.000 1.241 134 K HN -0.049 nan 8.250 nan 0.000 0.431 135 W N 2.041 123.522 121.300 0.301 0.000 2.923 135 W HA 0.527 5.186 4.660 -0.001 0.000 0.373 135 W C -1.933 174.728 176.519 0.236 0.000 1.205 135 W CA -0.911 56.622 57.345 0.312 0.000 1.180 135 W CB 0.449 30.009 29.460 0.166 0.000 1.477 135 W HN 0.587 nan 8.180 nan 0.000 0.581 136 K N 0.249 120.960 120.400 0.518 0.000 2.575 136 K HA 0.731 5.050 4.320 -0.002 0.000 0.279 136 K C -2.454 174.336 176.600 0.315 0.000 0.969 136 K CA -0.919 55.480 56.287 0.186 0.000 0.868 136 K CB 2.673 35.118 32.500 -0.091 0.000 1.457 136 K HN 0.437 nan 8.250 nan 0.000 0.426 137 V N 1.200 121.211 119.914 0.162 0.000 2.709 137 V HA 0.408 4.527 4.120 -0.002 0.000 0.308 137 V C -0.904 175.218 176.094 0.046 0.000 1.062 137 V CA -0.285 62.017 62.300 0.003 0.000 0.901 137 V CB 2.235 34.020 31.823 -0.063 0.000 1.003 137 V HN 0.948 nan 8.190 nan 0.000 0.425 138 T N 4.363 118.939 114.554 0.037 0.000 2.930 138 T HA 0.095 4.444 4.350 -0.002 0.000 0.306 138 T C -0.211 174.437 174.700 -0.086 0.000 1.045 138 T CA 0.284 62.351 62.100 -0.055 0.000 1.134 138 T CB 0.335 69.144 68.868 -0.098 0.000 0.961 138 T HN 0.784 nan 8.240 nan 0.000 0.545 139 D N 3.368 123.659 120.400 -0.182 0.000 2.441 139 D HA 0.099 4.737 4.640 -0.002 0.000 0.221 139 D C 1.161 177.408 176.300 -0.087 0.000 1.156 139 D CA -0.559 53.367 54.000 -0.124 0.000 0.896 139 D CB 0.453 41.134 40.800 -0.199 0.000 1.028 139 D HN 0.253 nan 8.370 nan 0.000 0.509 140 M N 1.945 121.565 119.600 0.034 0.000 2.346 140 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 140 M C 1.237 177.522 176.300 -0.025 0.000 1.064 140 M CA 1.038 56.334 55.300 -0.006 0.000 1.083 140 M CB -0.481 32.133 32.600 0.023 0.000 1.399 140 M HN 0.380 nan 8.290 nan 0.000 0.435 141 E N 0.306 120.491 120.200 -0.025 0.000 2.427 141 E HA -0.041 4.308 4.350 -0.002 0.000 0.196 141 E C 1.623 178.187 176.600 -0.059 0.000 1.028 141 E CA 0.599 56.977 56.400 -0.038 0.000 0.864 141 E CB -0.064 29.610 29.700 -0.042 0.000 0.813 141 E HN 0.554 nan 8.360 nan 0.000 0.514 142 K N 0.482 120.829 120.400 -0.088 0.000 2.361 142 K HA 0.093 4.411 4.320 -0.002 0.000 0.194 142 K C 0.884 177.425 176.600 -0.099 0.000 1.032 142 K CA 0.137 56.366 56.287 -0.097 0.000 1.048 142 K CB 1.011 33.433 32.500 -0.130 0.000 0.842 142 K HN -0.021 nan 8.250 nan 0.000 0.526 143 V N -1.099 118.752 119.914 -0.104 0.000 2.769 143 V HA 0.387 4.505 4.120 -0.002 0.000 0.312 143 V C 0.361 176.421 176.094 -0.057 0.000 1.058 143 V CA -1.231 61.014 62.300 -0.093 0.000 0.952 143 V CB 1.846 33.594 31.823 -0.125 0.000 1.019 143 V HN -0.260 nan 8.190 nan 0.000 0.445 144 V N 3.748 123.636 119.914 -0.042 0.000 2.540 144 V HA 0.025 4.144 4.120 -0.002 0.000 0.297 144 V C 1.671 177.751 176.094 -0.024 0.000 1.024 144 V CA 0.404 62.688 62.300 -0.027 0.000 1.105 144 V CB 0.425 32.237 31.823 -0.018 0.000 0.938 144 V HN 1.052 nan 8.190 nan 0.000 0.482 145 Q N 2.823 122.611 119.800 -0.019 0.000 2.197 145 Q HA -0.258 4.081 4.340 -0.002 0.000 0.207 145 Q C 1.600 177.594 176.000 -0.010 0.000 0.984 145 Q CA 1.633 57.427 55.803 -0.015 0.000 0.869 145 Q CB 0.075 28.807 28.738 -0.010 0.000 0.906 145 Q HN 0.767 nan 8.270 nan 0.000 0.426 146 Q N -0.513 119.283 119.800 -0.007 0.000 2.425 146 Q HA 0.177 4.515 4.340 -0.002 0.000 0.204 146 Q C -0.001 175.998 176.000 -0.002 0.000 0.933 146 Q CA 0.296 56.098 55.803 -0.003 0.000 0.939 146 Q CB 0.351 29.088 28.738 -0.001 0.000 1.044 146 Q HN 0.253 nan 8.270 nan 0.000 0.513 147 A N 0.484 123.300 122.820 -0.006 0.000 2.386 147 A HA 0.117 4.435 4.320 -0.002 0.000 0.248 147 A C 0.956 178.539 177.584 -0.002 0.000 1.082 147 A CA -0.333 51.702 52.037 -0.004 0.000 0.789 147 A CB 0.486 19.480 19.000 -0.010 0.000 1.025 147 A HN 0.113 nan 8.150 nan 0.000 0.490 148 R N 1.083 121.586 120.500 0.004 0.000 2.127 148 R HA -0.137 4.201 4.340 -0.002 0.000 0.238 148 R C 1.928 178.231 176.300 0.005 0.000 1.134 148 R CA 1.578 57.682 56.100 0.007 0.000 0.975 148 R CB -0.674 29.633 30.300 0.011 0.000 0.865 148 R HN 0.675 nan 8.270 nan 0.000 0.447 149 V N 0.510 120.426 119.914 0.004 0.000 2.568 149 V HA -0.207 3.912 4.120 -0.002 0.000 0.253 149 V C 1.692 177.780 176.094 -0.010 0.000 1.072 149 V CA 2.079 64.382 62.300 0.005 0.000 1.084 149 V CB -0.084 31.734 31.823 -0.009 0.000 0.676 149 V HN 0.258 nan 8.190 nan 0.000 0.469 150 S N -0.526 115.164 115.700 -0.016 0.000 2.478 150 S HA 0.222 4.691 4.470 -0.002 0.000 0.222 150 S C 1.525 176.123 174.600 -0.003 0.000 1.008 150 S CA 0.597 58.785 58.200 -0.019 0.000 0.928 150 S CB 0.047 63.233 63.200 -0.023 0.000 0.781 150 S HN 0.591 nan 8.310 nan 0.000 0.518 151 L N 0.537 121.763 121.223 0.006 0.000 2.446 151 L HA 0.319 4.658 4.340 -0.002 0.000 0.219 151 L C 1.186 178.073 176.870 0.028 0.000 1.116 151 L CA 0.124 54.973 54.840 0.015 0.000 0.844 151 L CB -0.173 41.894 42.059 0.013 0.000 0.970 151 L HN 0.314 nan 8.230 nan 0.000 0.457 152 G N -2.561 106.256 108.800 0.029 0.000 2.550 152 G HA2 0.455 4.413 3.960 -0.002 0.000 0.293 152 G HA3 0.455 4.413 3.960 -0.002 0.000 0.293 152 G C -0.465 174.457 174.900 0.036 0.000 1.402 152 G CA -0.179 44.948 45.100 0.045 0.000 0.784 152 G HN 0.017 nan 8.290 nan 0.000 0.482 153 A N -1.086 121.767 122.820 0.055 0.000 2.745 153 A HA -0.193 4.126 4.320 -0.002 0.000 0.296 153 A C 1.356 179.005 177.584 0.108 0.000 1.500 153 A CA 2.140 54.186 52.037 0.016 0.000 0.766 153 A CB -1.748 17.060 19.000 -0.321 0.000 1.030 153 A HN 0.918 nan 8.150 nan 0.000 0.489 154 Q N -1.600 118.309 119.800 0.182 0.000 2.435 154 Q HA 0.361 4.699 4.340 -0.002 0.000 0.207 154 Q C -0.029 175.976 176.000 0.009 0.000 0.956 154 Q CA 1.071 56.927 55.803 0.088 0.000 0.917 154 Q CB 0.215 28.952 28.738 -0.001 0.000 0.997 154 Q HN 0.815 nan 8.270 nan 0.000 0.497 155 F N -0.845 119.202 119.950 0.163 0.000 2.532 155 F HA 0.507 5.033 4.527 -0.002 0.000 0.321 155 F C -0.122 175.799 175.800 0.203 0.000 1.089 155 F CA -0.918 57.194 58.000 0.186 0.000 0.926 155 F CB 2.264 41.319 39.000 0.091 0.000 1.168 155 F HN -0.429 nan 8.300 nan 0.000 0.459 156 T N 4.304 119.073 114.554 0.357 0.000 2.879 156 T HA 0.626 4.975 4.350 -0.002 0.000 0.290 156 T C -0.825 173.930 174.700 0.092 0.000 0.993 156 T CA -0.583 61.610 62.100 0.155 0.000 0.975 156 T CB 1.026 69.882 68.868 -0.019 0.000 0.981 156 T HN 0.327 nan 8.240 nan 0.000 0.439 157 L N 3.663 124.888 121.223 0.003 0.000 2.325 157 L HA 0.531 4.870 4.340 -0.002 0.000 0.281 157 L C -1.074 175.807 176.870 0.020 0.000 1.004 157 L CA -1.080 53.850 54.840 0.149 0.000 0.823 157 L CB 0.949 43.152 42.059 0.239 0.000 1.236 157 L HN 0.630 nan 8.230 nan 0.000 0.415 158 Y N 3.775 124.224 120.300 0.249 0.000 2.320 158 Y HA 0.491 5.040 4.550 -0.002 0.000 0.334 158 Y C 0.312 176.394 175.900 0.304 0.000 1.055 158 Y CA -0.643 57.566 58.100 0.181 0.000 1.143 158 Y CB 1.257 39.664 38.460 -0.089 0.000 1.193 158 Y HN 0.284 nan 8.280 nan 0.000 0.477 159 I N 4.174 125.061 120.570 0.530 0.000 2.603 159 I HA 0.485 4.654 4.170 -0.002 0.000 0.300 159 I C -0.642 175.831 176.117 0.593 0.000 1.017 159 I CA -1.237 60.395 61.300 0.554 0.000 1.098 159 I CB 2.032 40.357 38.000 0.541 0.000 1.279 159 I HN 0.668 nan 8.210 nan 0.000 0.437 160 K N 4.719 125.443 120.400 0.540 0.000 2.546 160 K HA 0.582 4.901 4.320 -0.002 0.000 0.264 160 K C -3.187 173.430 176.600 0.029 0.000 0.937 160 K CA -1.681 54.796 56.287 0.317 0.000 0.833 160 K CB 2.253 34.934 32.500 0.301 0.000 1.378 160 K HN 0.140 nan 8.250 nan 0.000 0.432 161 P HA -0.137 nan 4.420 nan 0.000 0.263 161 P C -0.165 176.836 177.300 -0.498 0.000 1.175 161 P CA 0.458 63.043 63.100 -0.857 0.000 0.761 161 P CB 0.545 31.759 31.700 -0.811 0.000 0.794 162 D N 2.154 122.174 120.400 -0.634 0.000 2.183 162 D HA -0.105 4.534 4.640 -0.002 0.000 0.203 162 D C 0.338 176.439 176.300 -0.332 0.000 0.969 162 D CA 0.933 54.522 54.000 -0.685 0.000 0.842 162 D CB -0.072 40.107 40.800 -1.035 0.000 0.957 162 D HN 0.344 nan 8.370 nan 0.000 0.484 163 Q N 0.952 120.605 119.800 -0.245 0.000 2.340 163 Q HA 0.058 4.397 4.340 -0.002 0.000 0.249 163 Q C 0.988 176.903 176.000 -0.143 0.000 0.957 163 Q CA -0.036 55.674 55.803 -0.154 0.000 0.882 163 Q CB 1.673 30.339 28.738 -0.120 0.000 1.235 163 Q HN 0.382 nan 8.270 nan 0.000 0.439 164 E N 2.235 122.374 120.200 -0.102 0.000 2.209 164 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 164 E C 0.576 177.127 176.600 -0.082 0.000 0.993 164 E CA 1.443 57.794 56.400 -0.082 0.000 0.819 164 E CB 0.221 29.886 29.700 -0.058 0.000 0.745 164 E HN 0.627 nan 8.360 nan 0.000 0.477 165 N N -0.560 118.085 118.700 -0.092 0.000 2.449 165 N HA 0.000 4.739 4.740 -0.002 0.000 0.191 165 N C -0.195 175.242 175.510 -0.121 0.000 1.161 165 N CA 0.701 53.695 53.050 -0.093 0.000 0.863 165 N CB 0.511 38.941 38.487 -0.096 0.000 0.980 165 N HN -0.079 nan 8.380 nan 0.000 0.458 166 S N -1.314 114.300 115.700 -0.144 0.000 3.586 166 S HA -0.200 4.269 4.470 -0.002 0.000 0.309 166 S C -0.644 173.819 174.600 -0.228 0.000 1.195 166 S CA 0.612 58.706 58.200 -0.178 0.000 0.895 166 S CB -1.703 61.427 63.200 -0.116 0.000 0.983 166 S HN 0.719 nan 8.310 nan 0.000 0.563 167 Q N -0.582 119.076 119.800 -0.237 0.000 2.309 167 Q HA 0.574 4.912 4.340 -0.002 0.000 0.264 167 Q C -0.660 175.259 176.000 -0.135 0.000 1.008 167 Q CA -0.638 55.039 55.803 -0.210 0.000 0.853 167 Q CB 1.143 29.683 28.738 -0.330 0.000 1.314 167 Q HN 0.432 nan 8.270 nan 0.000 0.448 168 Y N 0.918 121.267 120.300 0.082 0.000 2.309 168 Y HA 0.137 4.685 4.550 -0.002 0.000 0.327 168 Y C 0.847 176.835 175.900 0.146 0.000 1.172 168 Y CA -0.069 58.135 58.100 0.173 0.000 1.280 168 Y CB 1.169 39.808 38.460 0.299 0.000 1.234 168 Y HN 0.571 nan 8.280 nan 0.000 0.512 169 S N 1.085 116.993 115.700 0.348 0.000 2.651 169 S HA 0.626 5.094 4.470 -0.002 0.000 0.291 169 S C 0.837 175.591 174.600 0.258 0.000 1.141 169 S CA -0.435 57.906 58.200 0.236 0.000 1.027 169 S CB 1.715 65.024 63.200 0.181 0.000 1.043 169 S HN 0.835 nan 8.310 nan 0.000 0.530 170 A N 2.000 124.917 122.820 0.161 0.000 1.933 170 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 170 A C 2.372 180.037 177.584 0.136 0.000 1.175 170 A CA 1.959 54.063 52.037 0.112 0.000 0.628 170 A CB -1.626 17.399 19.000 0.042 0.000 0.814 170 A HN 1.320 nan 8.150 nan 0.000 0.444 171 S N -1.241 114.551 115.700 0.153 0.000 2.382 171 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 171 S C 1.808 176.554 174.600 0.244 0.000 1.027 171 S CA 1.401 59.706 58.200 0.175 0.000 0.991 171 S CB -0.695 62.592 63.200 0.146 0.000 0.823 171 S HN 0.501 nan 8.310 nan 0.000 0.469 172 F N 2.172 122.214 119.950 0.153 0.000 2.206 172 F HA 0.258 4.784 4.527 -0.002 0.000 0.298 172 F C 1.879 177.793 175.800 0.189 0.000 1.090 172 F CA 0.673 58.782 58.000 0.183 0.000 1.323 172 F CB -0.300 38.836 39.000 0.227 0.000 1.028 172 F HN 0.125 nan 8.300 nan 0.000 0.492 173 L N -0.667 120.666 121.223 0.183 0.000 2.093 173 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 173 L C 2.706 179.541 176.870 -0.058 0.000 1.085 173 L CA 1.601 56.445 54.840 0.008 0.000 0.755 173 L CB -1.044 41.017 42.059 0.004 0.000 0.904 173 L HN 0.287 nan 8.230 nan 0.000 0.435 174 H N 0.817 119.842 119.070 -0.075 0.000 2.321 174 H HA -0.222 4.333 4.556 -0.002 0.000 0.300 174 H C 2.306 177.591 175.328 -0.072 0.000 1.087 174 H CA 1.955 57.953 56.048 -0.084 0.000 1.319 174 H CB 0.271 29.995 29.762 -0.064 0.000 1.379 174 H HN 0.212 nan 8.280 nan 0.000 0.501 175 K N -0.187 120.102 120.400 -0.184 0.000 2.063 175 K HA -0.116 4.202 4.320 -0.002 0.000 0.208 175 K C 2.168 178.679 176.600 -0.148 0.000 1.048 175 K CA 1.885 58.068 56.287 -0.174 0.000 0.928 175 K CB 0.047 32.483 32.500 -0.107 0.000 0.713 175 K HN 0.247 nan 8.250 nan 0.000 0.442 176 T N 0.441 114.812 114.554 -0.306 0.000 2.708 176 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 176 T C 1.817 176.430 174.700 -0.145 0.000 1.037 176 T CA 1.486 63.450 62.100 -0.226 0.000 1.146 176 T CB -0.200 68.554 68.868 -0.189 0.000 0.865 176 T HN 0.342 nan 8.240 nan 0.000 0.435 177 R N 0.693 121.092 120.500 -0.168 0.000 2.081 177 R HA -0.094 4.244 4.340 -0.002 0.000 0.235 177 R C 2.532 178.726 176.300 -0.177 0.000 1.131 177 R CA 1.222 57.226 56.100 -0.161 0.000 0.960 177 R CB -0.124 30.100 30.300 -0.128 0.000 0.856 177 R HN 0.318 nan 8.270 nan 0.000 0.436 178 Q N -0.286 119.401 119.800 -0.188 0.000 2.084 178 Q HA -0.204 4.134 4.340 -0.002 0.000 0.202 178 Q C 1.942 177.913 176.000 -0.049 0.000 0.978 178 Q CA 1.505 57.235 55.803 -0.121 0.000 0.844 178 Q CB -0.358 28.277 28.738 -0.172 0.000 0.898 178 Q HN 0.324 nan 8.270 nan 0.000 0.426 179 F N 1.280 121.078 119.950 -0.254 0.000 2.046 179 F HA -0.249 4.277 4.527 -0.002 0.000 0.297 179 F C 2.110 177.573 175.800 -0.562 0.000 1.123 179 F CA 1.029 58.646 58.000 -0.638 0.000 1.199 179 F CB -0.435 38.154 39.000 -0.685 0.000 0.972 179 F HN -0.027 nan 8.300 nan 0.000 0.474 180 I N 0.919 121.196 120.570 -0.488 0.000 2.194 180 I HA -0.311 3.858 4.170 -0.002 0.000 0.246 180 I C 2.283 178.010 176.117 -0.650 0.000 1.093 180 I CA 1.686 62.553 61.300 -0.722 0.000 1.355 180 I CB -0.839 36.623 38.000 -0.898 0.000 1.046 180 I HN 0.271 nan 8.210 nan 0.000 0.413 181 E N -1.234 118.699 120.200 -0.445 0.000 2.274 181 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 181 E C 2.321 178.734 176.600 -0.311 0.000 0.996 181 E CA 1.064 57.277 56.400 -0.312 0.000 0.840 181 E CB -0.228 29.378 29.700 -0.157 0.000 0.772 181 E HN 0.493 nan 8.360 nan 0.000 0.491 182 C N 0.603 119.668 119.300 -0.390 0.000 2.457 182 C HA -0.019 4.440 4.460 -0.002 0.000 0.278 182 C C 2.487 177.176 174.990 -0.503 0.000 1.309 182 C CA 0.305 59.093 59.018 -0.384 0.000 1.735 182 C CB -0.710 26.783 27.740 -0.413 0.000 1.992 182 C HN 0.411 nan 8.230 nan 0.000 0.493 183 L N 0.337 121.140 121.223 -0.702 0.000 2.046 183 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 183 L C 2.784 179.340 176.870 -0.522 0.000 1.077 183 L CA 1.306 55.725 54.840 -0.702 0.000 0.747 183 L CB -0.819 40.743 42.059 -0.828 0.000 0.896 183 L HN 0.327 nan 8.230 nan 0.000 0.432 184 E N 0.468 120.413 120.200 -0.424 0.000 2.038 184 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 184 E C 2.407 178.913 176.600 -0.156 0.000 1.000 184 E CA 1.906 58.173 56.400 -0.222 0.000 0.803 184 E CB -0.219 29.380 29.700 -0.169 0.000 0.750 184 E HN 0.555 nan 8.360 nan 0.000 0.448 185 S N 0.850 116.446 115.700 -0.174 0.000 2.402 185 S HA -0.148 4.320 4.470 -0.002 0.000 0.229 185 S C 2.004 176.507 174.600 -0.162 0.000 1.021 185 S CA 1.173 59.299 58.200 -0.123 0.000 0.974 185 S CB -0.182 62.955 63.200 -0.106 0.000 0.800 185 S HN 0.014 nan 8.310 nan 0.000 0.484 186 R N 1.627 121.979 120.500 -0.246 0.000 2.081 186 R HA 0.171 4.510 4.340 -0.002 0.000 0.235 186 R C 2.169 178.296 176.300 -0.289 0.000 1.131 186 R CA 1.468 57.411 56.100 -0.261 0.000 0.960 186 R CB -1.093 29.007 30.300 -0.333 0.000 0.856 186 R HN 0.528 nan 8.270 nan 0.000 0.436 187 L N 0.235 121.209 121.223 -0.416 0.000 2.056 187 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 187 L C 2.458 179.135 176.870 -0.322 0.000 1.078 187 L CA 1.660 56.165 54.840 -0.558 0.000 0.749 187 L CB -0.582 40.759 42.059 -1.196 0.000 0.901 187 L HN 0.365 nan 8.230 nan 0.000 0.433 188 S N -0.626 115.000 115.700 -0.122 0.000 2.368 188 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 188 S C 1.745 176.339 174.600 -0.011 0.000 1.029 188 S CA 1.046 59.286 58.200 0.066 0.000 0.988 188 S CB -0.445 62.827 63.200 0.121 0.000 0.838 188 S HN 0.414 nan 8.310 nan 0.000 0.462 189 E N 1.645 121.810 120.200 -0.058 0.000 2.130 189 E HA -0.085 4.264 4.350 -0.002 0.000 0.196 189 E C 1.352 177.918 176.600 -0.057 0.000 0.998 189 E CA 1.069 57.436 56.400 -0.055 0.000 0.806 189 E CB -0.229 29.427 29.700 -0.074 0.000 0.738 189 E HN 0.550 nan 8.360 nan 0.000 0.459 190 N N -0.310 118.340 118.700 -0.085 0.000 2.383 190 N HA -0.001 4.738 4.740 -0.002 0.000 0.192 190 N C 0.541 176.021 175.510 -0.050 0.000 1.141 190 N CA 0.705 53.710 53.050 -0.076 0.000 0.851 190 N CB 1.073 39.493 38.487 -0.111 0.000 0.976 190 N HN 0.212 nan 8.380 nan 0.000 0.465 191 G N 0.968 109.752 108.800 -0.025 0.000 2.225 191 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.267 191 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.267 191 G C 0.183 175.096 174.900 0.021 0.000 1.024 191 G CA 0.120 45.225 45.100 0.008 0.000 0.784 191 G HN 0.179 nan 8.290 nan 0.000 0.507 192 V N 1.732 121.645 119.914 -0.001 0.000 2.637 192 V HA 0.254 4.373 4.120 -0.002 0.000 0.296 192 V C 1.223 177.427 176.094 0.183 0.000 1.046 192 V CA -0.536 61.772 62.300 0.013 0.000 1.066 192 V CB 1.050 32.781 31.823 -0.154 0.000 0.968 192 V HN 0.273 nan 8.190 nan 0.000 0.483 193 I N 4.029 124.686 120.570 0.145 0.000 2.472 193 I HA 0.215 4.384 4.170 -0.002 0.000 0.290 193 I C 0.890 177.131 176.117 0.208 0.000 1.016 193 I CA 0.225 61.611 61.300 0.144 0.000 1.348 193 I CB 1.431 39.471 38.000 0.067 0.000 1.417 193 I HN 0.810 nan 8.210 nan 0.000 0.521 194 S N 3.971 119.723 115.700 0.087 0.000 2.579 194 S HA 0.530 4.999 4.470 -0.002 0.000 0.275 194 S C 0.335 174.961 174.600 0.043 0.000 1.345 194 S CA -0.350 57.849 58.200 -0.003 0.000 1.031 194 S CB 1.375 64.415 63.200 -0.267 0.000 0.892 194 S HN 0.851 nan 8.310 nan 0.000 0.529 195 G N 0.021 108.858 108.800 0.061 0.000 2.857 195 G HA2 0.480 4.439 3.960 -0.002 0.000 0.217 195 G HA3 0.480 4.439 3.960 -0.002 0.000 0.217 195 G C -1.002 173.912 174.900 0.023 0.000 1.357 195 G CA -0.825 44.305 45.100 0.050 0.000 1.033 195 G HN 0.847 nan 8.290 nan 0.000 0.571 196 Q N -0.420 119.397 119.800 0.029 0.000 2.400 196 Q HA 0.425 4.763 4.340 -0.002 0.000 0.255 196 Q C 0.048 176.065 176.000 0.028 0.000 1.008 196 Q CA -0.877 54.941 55.803 0.024 0.000 0.841 196 Q CB 0.548 29.300 28.738 0.023 0.000 1.220 196 Q HN 0.749 nan 8.270 nan 0.000 0.474 197 C N 3.500 122.816 119.300 0.027 0.000 2.605 197 C HA 0.624 5.083 4.460 -0.002 0.000 0.404 197 C C -1.824 173.200 174.990 0.057 0.000 1.284 197 C CA -1.559 57.486 59.018 0.044 0.000 2.199 197 C CB -0.050 27.711 27.740 0.034 0.000 2.647 197 C HN 0.678 nan 8.230 nan 0.000 0.604 198 P HA 0.047 nan 4.420 nan 0.000 0.265 198 P C 0.502 177.848 177.300 0.076 0.000 1.187 198 P CA 0.636 63.761 63.100 0.041 0.000 0.766 198 P CB 0.413 32.121 31.700 0.014 0.000 0.820 199 E N 1.094 121.328 120.200 0.058 0.000 2.409 199 E HA -0.130 4.219 4.350 -0.002 0.000 0.198 199 E C 1.160 177.794 176.600 0.057 0.000 1.024 199 E CA 1.035 57.471 56.400 0.060 0.000 0.861 199 E CB -0.389 29.337 29.700 0.042 0.000 0.788 199 E HN 0.424 nan 8.360 nan 0.000 0.521 200 S N -0.405 115.329 115.700 0.057 0.000 2.528 200 S HA 0.024 4.492 4.470 -0.002 0.000 0.219 200 S C 0.217 174.848 174.600 0.052 0.000 0.985 200 S CA -0.151 58.077 58.200 0.045 0.000 0.914 200 S CB 0.058 63.282 63.200 0.041 0.000 0.776 200 S HN 0.058 nan 8.310 nan 0.000 0.526 201 D N 1.656 122.116 120.400 0.101 0.000 2.383 201 D HA 0.550 5.188 4.640 -0.002 0.000 0.248 201 D C -0.016 176.370 176.300 0.143 0.000 1.170 201 D CA -0.212 53.870 54.000 0.138 0.000 0.977 201 D CB 1.666 42.612 40.800 0.244 0.000 1.120 201 D HN 0.264 nan 8.370 nan 0.000 0.481 202 V N -1.630 118.379 119.914 0.157 0.000 3.040 202 V HA 0.828 4.947 4.120 -0.002 0.000 0.312 202 V C -0.934 175.338 176.094 0.295 0.000 1.115 202 V CA -0.749 61.595 62.300 0.073 0.000 0.998 202 V CB 2.210 33.877 31.823 -0.259 0.000 1.042 202 V HN 0.849 nan 8.190 nan 0.000 0.433 203 H N 0.531 119.678 119.070 0.129 0.000 3.060 203 H HA 0.677 5.231 4.556 -0.002 0.000 0.330 203 H C -3.457 171.866 175.328 -0.009 0.000 1.305 203 H CA -1.461 54.690 56.048 0.173 0.000 1.209 203 H CB 1.091 31.087 29.762 0.390 0.000 1.913 203 H HN 0.572 nan 8.280 nan 0.000 0.534 204 P HA 0.158 nan 4.420 nan 0.000 0.278 204 P C 0.980 178.209 177.300 -0.118 0.000 1.266 204 P CA -0.434 62.480 63.100 -0.310 0.000 0.807 204 P CB 1.475 32.863 31.700 -0.521 0.000 1.094 205 E N 1.158 121.304 120.200 -0.090 0.000 2.153 205 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 205 E C 1.276 177.926 176.600 0.084 0.000 0.988 205 E CA 1.269 57.675 56.400 0.009 0.000 0.811 205 E CB -0.228 29.461 29.700 -0.018 0.000 0.746 205 E HN 0.410 nan 8.360 nan 0.000 0.466 206 N N -0.005 118.729 118.700 0.057 0.000 2.381 206 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 206 N C -0.192 175.498 175.510 0.301 0.000 1.025 206 N CA 0.509 53.637 53.050 0.131 0.000 0.888 206 N CB -0.400 38.150 38.487 0.106 0.000 0.965 206 N HN 0.102 nan 8.380 nan 0.000 0.438 207 W N 2.099 123.458 121.300 0.099 0.000 2.387 207 W HA 0.368 5.027 4.660 -0.002 0.000 0.310 207 W C 0.964 177.483 176.519 0.001 0.000 1.181 207 W CA -1.065 56.328 57.345 0.079 0.000 1.333 207 W CB 0.916 30.472 29.460 0.160 0.000 1.286 207 W HN -0.064 nan 8.180 nan 0.000 0.455 208 K N 2.158 122.588 120.400 0.051 0.000 2.323 208 K HA 0.003 4.322 4.320 -0.002 0.000 0.197 208 K C 0.750 177.035 176.600 -0.525 0.000 1.043 208 K CA 0.987 57.087 56.287 -0.311 0.000 0.997 208 K CB 0.202 32.348 32.500 -0.590 0.000 0.807 208 K HN 0.491 nan 8.250 nan 0.000 0.497 209 Y N -0.530 119.738 120.300 -0.054 0.000 2.585 209 Y HA 0.276 4.825 4.550 -0.002 0.000 0.272 209 Y C 0.741 176.588 175.900 -0.088 0.000 1.119 209 Y CA -0.639 57.404 58.100 -0.096 0.000 1.255 209 Y CB 0.300 38.670 38.460 -0.151 0.000 1.284 209 Y HN -0.234 nan 8.280 nan 0.000 0.499 210 L N 1.244 122.499 121.223 0.053 0.000 2.399 210 L HA 0.479 4.818 4.340 -0.002 0.000 0.266 210 L C 0.210 177.284 176.870 0.340 0.000 1.114 210 L CA -0.101 54.747 54.840 0.013 0.000 0.804 210 L CB 1.213 42.985 42.059 -0.478 0.000 1.146 210 L HN 0.131 nan 8.230 nan 0.000 0.451 211 S N 0.901 116.883 115.700 0.470 0.000 2.556 211 S HA 0.560 5.029 4.470 -0.002 0.000 0.271 211 S C -1.339 173.694 174.600 0.721 0.000 1.135 211 S CA -0.830 57.767 58.200 0.661 0.000 0.858 211 S CB 1.380 64.817 63.200 0.395 0.000 1.114 211 S HN 0.426 nan 8.310 nan 0.000 0.468 212 Y N 1.204 121.836 120.300 0.552 0.000 2.446 212 Y HA 0.841 5.390 4.550 -0.002 0.000 0.338 212 Y C -0.392 175.547 175.900 0.065 0.000 1.055 212 Y CA -0.637 57.629 58.100 0.277 0.000 1.101 212 Y CB 1.653 40.387 38.460 0.456 0.000 1.221 212 Y HN 1.067 nan 8.280 nan 0.000 0.460 213 R N 3.849 123.770 120.500 -0.965 0.000 2.604 213 R HA 0.404 4.743 4.340 -0.002 0.000 0.270 213 R C -2.507 173.230 176.300 -0.939 0.000 1.052 213 R CA -0.682 54.980 56.100 -0.730 0.000 0.902 213 R CB 1.162 31.279 30.300 -0.304 0.000 1.233 213 R HN 0.760 nan 8.270 nan 0.000 0.455 214 N N 2.451 120.812 118.700 -0.565 0.000 2.629 214 N HA 0.072 4.811 4.740 -0.002 0.000 0.277 214 N C -0.964 174.446 175.510 -0.167 0.000 1.188 214 N CA -0.202 52.635 53.050 -0.355 0.000 0.835 214 N CB 1.305 39.631 38.487 -0.267 0.000 1.420 214 N HN 0.826 nan 8.380 nan 0.000 0.542 215 E N 3.411 123.547 120.200 -0.105 0.000 2.403 215 E HA -0.009 4.339 4.350 -0.002 0.000 0.188 215 E C 1.004 177.584 176.600 -0.034 0.000 1.056 215 E CA -0.432 55.941 56.400 -0.046 0.000 0.892 215 E CB 0.371 30.067 29.700 -0.007 0.000 1.049 215 E HN 0.372 nan 8.360 nan 0.000 0.465 216 L N 0.556 121.741 121.223 -0.062 0.000 2.275 216 L HA -0.004 4.334 4.340 -0.002 0.000 0.215 216 L C 1.645 178.498 176.870 -0.029 0.000 1.119 216 L CA 1.503 56.309 54.840 -0.056 0.000 0.790 216 L CB -0.166 41.828 42.059 -0.109 0.000 0.919 216 L HN 0.148 nan 8.230 nan 0.000 0.443 217 R N -0.746 119.740 120.500 -0.024 0.000 2.215 217 R HA 0.091 4.430 4.340 -0.002 0.000 0.190 217 R C 0.761 177.058 176.300 -0.006 0.000 0.968 217 R CA 0.621 56.716 56.100 -0.008 0.000 1.122 217 R CB 0.145 30.446 30.300 0.002 0.000 1.151 217 R HN 0.380 nan 8.270 nan 0.000 0.582 218 S N 0.863 116.556 115.700 -0.012 0.000 4.273 218 S HA -0.138 4.330 4.470 -0.002 0.000 0.512 218 S C 0.712 175.311 174.600 -0.002 0.000 1.063 218 S CA 0.160 58.355 58.200 -0.009 0.000 0.904 218 S CB -0.383 62.809 63.200 -0.013 0.000 0.778 218 S HN 0.406 nan 8.310 nan 0.000 0.467 219 G N 3.040 111.839 108.800 -0.000 0.000 2.479 219 G HA2 0.217 4.175 3.960 -0.002 0.000 0.275 219 G HA3 0.217 4.175 3.960 -0.002 0.000 0.275 219 G C 0.787 175.690 174.900 0.004 0.000 1.421 219 G CA -0.686 44.415 45.100 0.002 0.000 1.059 219 G HN 0.803 nan 8.290 nan 0.000 0.535 220 R N -0.759 119.743 120.500 0.005 0.000 2.290 220 R HA 0.105 4.444 4.340 -0.002 0.000 0.197 220 R C 1.301 177.604 176.300 0.006 0.000 0.913 220 R CA 0.420 56.524 56.100 0.007 0.000 1.040 220 R CB 0.335 30.639 30.300 0.006 0.000 0.992 220 R HN 0.480 nan 8.270 nan 0.000 0.500 221 D N -0.081 120.322 120.400 0.005 0.000 2.259 221 D HA 0.062 4.700 4.640 -0.002 0.000 0.216 221 D C 1.356 177.659 176.300 0.005 0.000 0.961 221 D CA 1.153 55.156 54.000 0.004 0.000 0.878 221 D CB 0.037 40.838 40.800 0.002 0.000 1.009 221 D HN 0.218 nan 8.370 nan 0.000 0.490 222 G N 1.135 109.937 108.800 0.004 0.000 2.583 222 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.292 222 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.292 222 G C 0.845 175.747 174.900 0.003 0.000 1.203 222 G CA 0.701 45.804 45.100 0.004 0.000 0.987 222 G HN 0.922 nan 8.290 nan 0.000 0.554 223 G N -1.367 107.437 108.800 0.007 0.000 2.574 223 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.286 223 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.286 223 G C 0.914 175.815 174.900 0.002 0.000 1.212 223 G CA 1.290 46.393 45.100 0.006 0.000 0.979 223 G HN 1.541 nan 8.290 nan 0.000 0.557 224 E N -0.314 119.885 120.200 -0.001 0.000 2.364 224 E HA 0.100 4.449 4.350 -0.002 0.000 0.196 224 E C 2.499 179.093 176.600 -0.011 0.000 0.990 224 E CA 0.584 56.981 56.400 -0.006 0.000 0.886 224 E CB -0.087 29.610 29.700 -0.006 0.000 0.866 224 E HN 0.484 nan 8.360 nan 0.000 0.493 225 M N 0.721 120.316 119.600 -0.008 0.000 2.229 225 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 225 M C 1.975 178.268 176.300 -0.012 0.000 1.063 225 M CA 1.552 56.846 55.300 -0.010 0.000 1.114 225 M CB -0.269 32.327 32.600 -0.007 0.000 1.387 225 M HN 0.059 nan 8.290 nan 0.000 0.420 226 Q N 0.005 119.799 119.800 -0.010 0.000 2.137 226 Q HA -0.114 4.225 4.340 -0.002 0.000 0.198 226 Q C 1.920 177.907 176.000 -0.022 0.000 0.960 226 Q CA 1.034 56.830 55.803 -0.012 0.000 0.847 226 Q CB 0.050 28.783 28.738 -0.008 0.000 0.915 226 Q HN 0.521 nan 8.270 nan 0.000 0.448 227 R N 0.001 120.486 120.500 -0.025 0.000 2.127 227 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 227 R C 2.309 178.574 176.300 -0.059 0.000 1.134 227 R CA 1.538 57.611 56.100 -0.044 0.000 0.975 227 R CB -0.150 30.128 30.300 -0.036 0.000 0.865 227 R HN 0.223 nan 8.270 nan 0.000 0.447 228 Q N 0.816 120.592 119.800 -0.040 0.000 2.050 228 Q HA -0.079 4.259 4.340 -0.002 0.000 0.202 228 Q C 1.979 177.960 176.000 -0.031 0.000 0.980 228 Q CA 2.092 57.873 55.803 -0.036 0.000 0.840 228 Q CB -0.326 28.397 28.738 -0.025 0.000 0.898 228 Q HN 0.326 nan 8.270 nan 0.000 0.424 229 A N 0.045 122.852 122.820 -0.022 0.000 1.902 229 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 229 A C 2.028 179.609 177.584 -0.005 0.000 1.181 229 A CA 1.512 53.542 52.037 -0.011 0.000 0.623 229 A CB -0.858 18.138 19.000 -0.006 0.000 0.818 229 A HN 0.449 nan 8.150 nan 0.000 0.443 230 L N -0.096 121.115 121.223 -0.021 0.000 2.046 230 L HA -0.118 4.220 4.340 -0.002 0.000 0.208 230 L C 2.463 179.294 176.870 -0.065 0.000 1.077 230 L CA 1.877 56.709 54.840 -0.014 0.000 0.747 230 L CB -0.549 41.478 42.059 -0.053 0.000 0.896 230 L HN 0.360 nan 8.230 nan 0.000 0.432 231 R N -0.862 119.558 120.500 -0.134 0.000 2.189 231 R HA -0.142 4.196 4.340 -0.002 0.000 0.223 231 R C 1.791 178.152 176.300 0.103 0.000 1.092 231 R CA 0.987 57.038 56.100 -0.082 0.000 0.989 231 R CB -0.137 30.142 30.300 -0.035 0.000 0.876 231 R HN 0.339 nan 8.270 nan 0.000 0.457 232 E N 0.641 120.861 120.200 0.034 0.000 2.435 232 E HA -0.048 4.300 4.350 -0.002 0.000 0.195 232 E C -0.220 176.394 176.600 0.022 0.000 1.029 232 E CA 0.145 56.551 56.400 0.009 0.000 0.865 232 E CB 0.165 29.857 29.700 -0.014 0.000 0.833 232 E HN 0.068 nan 8.360 nan 0.000 0.510 233 E N 1.052 121.306 120.200 0.090 0.000 2.480 233 E HA -0.054 4.295 4.350 -0.002 0.000 0.258 233 E C -1.596 175.076 176.600 0.121 0.000 0.984 233 E CA -1.191 55.290 56.400 0.135 0.000 0.930 233 E CB 0.791 30.638 29.700 0.245 0.000 0.936 233 E HN -0.024 nan 8.360 nan 0.000 0.466 234 P HA -0.192 nan 4.420 nan 0.000 0.218 234 P C 1.257 178.674 177.300 0.195 0.000 1.148 234 P CA 1.069 64.231 63.100 0.103 0.000 0.822 234 P CB -0.044 31.748 31.700 0.153 0.000 0.784 235 F N 0.010 119.995 119.950 0.059 0.000 2.102 235 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 235 F C 2.597 178.320 175.800 -0.129 0.000 1.105 235 F CA 1.344 59.319 58.000 -0.041 0.000 1.239 235 F CB -1.007 37.961 39.000 -0.054 0.000 0.991 235 F HN -0.222 nan 8.300 nan 0.000 0.474 236 Y N 1.327 121.491 120.300 -0.227 0.000 2.181 236 Y HA -0.174 4.374 4.550 -0.002 0.000 0.288 236 Y C 2.528 178.309 175.900 -0.198 0.000 1.146 236 Y CA 1.881 59.739 58.100 -0.403 0.000 1.164 236 Y CB -0.567 37.676 38.460 -0.362 0.000 0.982 236 Y HN -0.032 nan 8.280 nan 0.000 0.515 237 R N -0.158 120.285 120.500 -0.096 0.000 2.096 237 R HA -0.162 4.176 4.340 -0.002 0.000 0.235 237 R C 2.260 178.591 176.300 0.052 0.000 1.127 237 R CA 1.801 57.866 56.100 -0.058 0.000 0.968 237 R CB -0.592 29.701 30.300 -0.011 0.000 0.861 237 R HN 0.382 nan 8.270 nan 0.000 0.440 238 L N 0.059 121.327 121.223 0.077 0.000 2.201 238 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 238 L C 2.187 178.939 176.870 -0.197 0.000 1.105 238 L CA 0.727 55.549 54.840 -0.031 0.000 0.775 238 L CB -0.157 41.828 42.059 -0.123 0.000 0.913 238 L HN 0.210 nan 8.230 nan 0.000 0.440 239 M N -1.186 118.227 119.600 -0.310 0.000 2.541 239 M HA 0.015 4.494 4.480 -0.002 0.000 0.252 239 M C 1.883 178.105 176.300 -0.130 0.000 1.125 239 M CA 1.182 56.369 55.300 -0.189 0.000 1.091 239 M CB -0.670 31.899 32.600 -0.051 0.000 1.420 239 M HN 0.392 nan 8.290 nan 0.000 0.486 240 T N -4.006 110.360 114.554 -0.313 0.000 2.980 240 T HA 0.249 4.597 4.350 -0.002 0.000 0.252 240 T C 0.725 175.310 174.700 -0.191 0.000 0.962 240 T CA -0.286 61.595 62.100 -0.365 0.000 0.932 240 T CB 0.862 69.256 68.868 -0.790 0.000 1.188 240 T HN 0.215 nan 8.240 nan 0.000 0.500 241 E N 0.000 120.154 120.200 -0.076 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 241 E CA 0.000 56.434 56.400 0.056 0.000 0.976 241 E CB 0.000 29.796 29.700 0.160 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440